data_6324 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the hypothetical protein Tm0979 from Thermotoga maritima ; _BMRB_accession_number 6324 _BMRB_flat_file_name bmr6324.str _Entry_type original _Submission_date 2004-09-24 _Accession_date 2004-09-24 _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 Gaspar J. A. . 2 Liu C. . . 3 Vassall K. A. . 4 Stathopulos P. B. . 5 Meglei G. . . 6 Stephen R. . . 7 Pineda-Lucena A. . . 8 Wu B. . . 9 Yee A. . . 10 Arrowsmith C. H. . 11 Meiering E. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 478 "13C chemical shifts" 281 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-12-22 original author . stop_ _Original_release_date 2004-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel member of the YchN-like fold: solution structure of the hypothetical protein Tm0979 from Thermotoga maritima ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15608123 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gaspar J. A. . 2 Liu C. . . 3 Vassall K. A. . 4 Meglei G. . . 5 Stephen R. . . 6 Stathopulos P. B. . 7 Pineda-Lucena A. . . 8 Wu B. . . 9 Yee A. . . 10 Arrowsmith C. H. . 11 Meiering E. M. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 216 _Page_last 223 _Year 2005 _Details . loop_ _Keyword 'structural genomics' 'hypothetical protein' 'beta-alpha protein' dimer stop_ save_ ################################## # Molecular system description # ################################## save_system_TM0979 _Saveframe_category molecular_system _Mol_system_name 'hypothetical protein TM0979' _Abbreviation_common 'hypothetical protein TM0979' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VPR protein chain A' $TM0979 'VPR protein chain B' $TM0979 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'VPR protein chain A' 1 'VPR protein chain B' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TM0979 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hypothetical protein TM0979' _Abbreviation_common 'hypothetical protein TM0979' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MALVLVKYGTDHPVEKLKIR SAKAEDKIVLIQNGVFWALE ELETPAKVYAIKDDFLARGY SEEDSKVPLITYSEFIDLLE GEEKFIG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 1 MET 22 2 ALA 23 3 LEU 24 4 VAL 25 5 LEU 26 6 VAL 27 7 LYS 28 8 TYR 29 9 GLY 30 10 THR 31 11 ASP 32 12 HIS 33 13 PRO 34 14 VAL 35 15 GLU 36 16 LYS 37 17 LEU 38 18 LYS 39 19 ILE 40 20 ARG 41 21 SER 42 22 ALA 43 23 LYS 44 24 ALA 45 25 GLU 46 26 ASP 47 27 LYS 48 28 ILE 49 29 VAL 50 30 LEU 51 31 ILE 52 32 GLN 53 33 ASN 54 34 GLY 55 35 VAL 56 36 PHE 57 37 TRP 58 38 ALA 59 39 LEU 60 40 GLU 61 41 GLU 62 42 LEU 63 43 GLU 64 44 THR 65 45 PRO 66 46 ALA 67 47 LYS 68 48 VAL 69 49 TYR 70 50 ALA 71 51 ILE 72 52 LYS 73 53 ASP 74 54 ASP 75 55 PHE 76 56 LEU 77 57 ALA 78 58 ARG 79 59 GLY 80 60 TYR 81 61 SER 82 62 GLU 83 63 GLU 84 64 ASP 85 65 SER 86 66 LYS 87 67 VAL 88 68 PRO 89 69 LEU 90 70 ILE 91 71 THR 92 72 TYR 93 73 SER 94 74 GLU 95 75 PHE 96 76 ILE 97 77 ASP 98 78 LEU 99 79 LEU 100 80 GLU 101 81 GLY 102 82 GLU 103 83 GLU 104 84 LYS 105 85 PHE 106 86 ILE 107 87 GLY 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 BMRB 6010 tm0979 81.31 87 100.00 100.00 3.64e-54 PDB 1RHX "High-Resolution Nmr Structure Of A Putative Sulfur Transferase (Tm0979) From Thermotoga Maritima" 81.31 87 100.00 100.00 3.64e-54 PDB 1X9A "Solution Nmr Structure Of Protein Tm0979 From Thermotoga Maritima. Ontario Center For Structural Proteomics Target Tm0979_1_87;" 100.00 107 100.00 100.00 3.19e-70 GB AAD36058 "conserved hypothetical protein [Thermotoga maritima MSB8]" 81.31 87 100.00 100.00 3.64e-54 GB AAZ04321 "ACR [Thermotoga sp. RQ2]" 81.31 87 97.70 97.70 8.55e-53 GB ABQ47763 "DsrH family protein [Thermotoga petrophila RKU-1]" 81.31 87 97.70 97.70 8.55e-53 GB ACB10146 "DsrH family protein [Thermotoga sp. RQ2]" 81.31 87 97.70 97.70 8.55e-53 GB ACM23775 "DsrH family protein [Thermotoga neapolitana DSM 4359]" 81.31 87 100.00 100.00 3.64e-54 REF NP_228787 "hypothetical protein TM0979 [Thermotoga maritima MSB8]" 81.31 87 100.00 100.00 3.64e-54 REF WP_004080586 "MULTISPECIES: DsrH family protein [Thermotoga]" 81.31 87 100.00 100.00 3.64e-54 REF WP_011944167 "MULTISPECIES: DsrH family protein [Thermotoga]" 81.31 87 97.70 97.70 8.55e-53 REF YP_001245339 "DsrH family protein [Thermotoga petrophila RKU-1]" 81.31 87 97.70 97.70 8.55e-53 REF YP_001739829 "DsrH family protein [Thermotoga sp. RQ2]" 81.31 87 97.70 97.70 8.55e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM0979 'Thermotoga maritima' 2336 . Bacteria Thermotoga maritima 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 $TM0979 'recombinant technology' 'E. coli' Escherichia coli . . 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 $TM0979 1 mM '[U-15N; U-13C]' 'sodium phosphate' 25 mM . NaCl 450 mM . 'sodium azide' 0.01 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_13C_CT_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C CT HSQC' _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_CC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCC-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY _Sample_label . save_ save_3D_15N_and_13C_TS_H-CN-H_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N and 13C TS H-CN-H NOESY-HSQC' _Sample_label . save_ save_isotope-filtered_3D_13C_HMQC-NOESY_in_D2O_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered 3D 13C HMQC-NOESY in D2O' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C CT HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N and 13C TS H-CN-H NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'isotope-filtered 3D 13C HMQC-NOESY in D2O' _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 . na temperature 300 . K 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 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' '13C CT HSQC' HNCO CBCA(CO)NH CBCANH HNHA CC(CO)NH HCCH-TOCSY HCC-TOCSY '3D 15N and 13C TS H-CN-H NOESY-HSQC' 'isotope-filtered 3D 13C HMQC-NOESY in D2O' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'VPR protein chain A' _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 . 21 MET N N 119.563 0.25 1 2 . 21 MET H H 8.255 0.02 1 3 . 21 MET CA C 55.368 0.25 1 4 . 21 MET HA H 4.294 0.02 1 5 . 21 MET CB C 33.079 0.25 1 6 . 21 MET HB3 H 1.972 0.02 2 7 . 21 MET HB2 H 1.934 0.02 2 8 . 21 MET CG C 31.595 0.25 1 9 . 21 MET HG2 H 2.377 0.02 2 10 . 21 MET HG3 H 2.482 0.02 2 11 . 22 ALA N N 126.928 0.25 1 12 . 22 ALA H H 8.587 0.02 1 13 . 22 ALA CA C 51.532 0.25 1 14 . 22 ALA HA H 4.453 0.02 1 15 . 22 ALA HB H 1.269 0.02 1 16 . 22 ALA CB C 19.569 0.25 1 17 . 23 LEU N N 121.469 0.25 1 18 . 23 LEU H H 7.794 0.02 1 19 . 23 LEU CA C 53.789 0.25 1 20 . 23 LEU HA H 4.834 0.02 1 21 . 23 LEU CB C 43.475 0.25 1 22 . 23 LEU HB2 H 1.288 0.02 2 23 . 23 LEU HB3 H 1.480 0.02 2 24 . 23 LEU CG C 26.713 0.25 1 25 . 23 LEU HG H 1.401 0.02 1 26 . 23 LEU HD1 H 0.657 0.02 1 27 . 23 LEU CD1 C 25.013 0.25 1 28 . 24 VAL N N 127.297 0.25 1 29 . 24 VAL H H 8.900 0.02 1 30 . 24 VAL CA C 61.149 0.25 1 31 . 24 VAL HA H 4.036 0.02 1 32 . 24 VAL CB C 33.076 0.25 1 33 . 24 VAL HB H 1.904 0.02 1 34 . 24 VAL HG1 H 0.636 0.02 2 35 . 24 VAL HG2 H 0.731 0.02 2 36 . 24 VAL CG1 C 20.570 0.25 1 37 . 24 VAL CG2 C 19.955 0.25 1 38 . 25 LEU N N 127.316 0.25 1 39 . 25 LEU H H 8.599 0.02 1 40 . 25 LEU CA C 53.084 0.25 1 41 . 25 LEU HA H 4.969 0.02 1 42 . 25 LEU CB C 42.377 0.25 1 43 . 25 LEU HB2 H 1.015 0.02 2 44 . 25 LEU HB3 H 1.651 0.02 2 45 . 25 LEU CG C 26.909 0.25 1 46 . 25 LEU HG H 1.498 0.02 1 47 . 25 LEU HD1 H 0.760 0.02 2 48 . 25 LEU HD2 H 0.739 0.02 2 49 . 25 LEU CD1 C 25.556 0.25 1 50 . 25 LEU CD2 C 24.093 0.25 1 51 . 26 VAL N N 126.991 0.25 1 52 . 26 VAL H H 8.413 0.02 1 53 . 26 VAL CA C 61.204 0.25 1 54 . 26 VAL HA H 4.199 0.02 1 55 . 26 VAL CB C 33.498 0.25 1 56 . 26 VAL HB H 1.854 0.02 1 57 . 26 VAL HG1 H 0.519 0.02 2 58 . 26 VAL HG2 H 0.960 0.02 2 59 . 26 VAL CG1 C 20.142 0.25 1 60 . 26 VAL CG2 C 21.038 0.25 1 61 . 27 LYS N N 125.455 0.25 1 62 . 27 LYS H H 8.700 0.02 1 63 . 27 LYS CA C 54.636 0.25 1 64 . 27 LYS HA H 5.125 0.02 1 65 . 27 LYS CB C 34.542 0.25 1 66 . 27 LYS HB2 H 1.041 0.02 2 67 . 27 LYS HB3 H 1.300 0.02 2 68 . 27 LYS CG C 23.330 0.25 1 69 . 27 LYS HG2 H 0.340 0.02 2 70 . 27 LYS HG3 H 0.856 0.02 2 71 . 27 LYS CD C 29.407 0.25 1 72 . 27 LYS HD2 H 1.288 0.02 1 73 . 27 LYS CE C 41.229 0.25 1 74 . 27 LYS HE2 H 2.618 0.02 1 75 . 28 TYR N N 119.102 0.25 1 76 . 28 TYR H H 7.543 0.02 1 77 . 28 TYR CA C 55.489 0.25 1 78 . 28 TYR HA H 4.796 0.02 1 79 . 28 TYR CB C 40.955 0.25 1 80 . 28 TYR HB2 H 2.617 0.02 1 81 . 28 TYR HD1 H 7.099 0.02 1 82 . 28 TYR HE1 H 6.842 0.02 1 83 . 29 GLY N N 106.595 0.25 1 84 . 29 GLY H H 8.694 0.02 1 85 . 29 GLY CA C 44.416 0.25 1 86 . 29 GLY HA2 H 3.805 0.02 2 87 . 29 GLY HA3 H 4.157 0.02 2 88 . 30 THR N N 106.729 0.25 1 89 . 30 THR H H 7.220 0.02 1 90 . 30 THR CA C 62.263 0.25 1 91 . 30 THR HA H 3.252 0.02 1 92 . 30 THR CB C 67.046 0.25 1 93 . 30 THR HB H 3.619 0.02 1 94 . 30 THR HG2 H -0.211 0.02 1 95 . 30 THR CG2 C 19.951 0.25 1 96 . 31 ASP N N 118.859 0.25 1 97 . 31 ASP H H 8.431 0.02 1 98 . 31 ASP CA C 52.850 0.25 1 99 . 31 ASP HA H 4.443 0.02 1 100 . 31 ASP CB C 38.853 0.25 1 101 . 31 ASP HB2 H 2.534 0.02 2 102 . 31 ASP HB3 H 2.762 0.02 2 103 . 32 HIS N N 121.519 0.25 1 104 . 32 HIS H H 8.121 0.02 1 105 . 32 HIS CA C 54.070 0.25 1 106 . 32 HIS HA H 4.954 0.02 1 107 . 32 HIS CB C 30.095 0.25 1 108 . 32 HIS HB2 H 3.291 0.02 2 109 . 32 HIS HB3 H 3.383 0.02 2 110 . 33 PRO CA C 64.740 0.25 1 111 . 33 PRO HA H 4.364 0.02 1 112 . 33 PRO CB C 31.873 0.25 1 113 . 33 PRO HB2 H 1.980 0.02 2 114 . 33 PRO HB3 H 2.419 0.02 2 115 . 33 PRO CG C 26.972 0.25 1 116 . 33 PRO HG2 H 1.961 0.02 1 117 . 33 PRO CD C 50.733 0.25 1 118 . 33 PRO HD2 H 3.590 0.02 1 119 . 34 VAL N N 119.487 0.25 1 120 . 34 VAL H H 8.392 0.02 1 121 . 34 VAL CA C 64.803 0.25 1 122 . 34 VAL HA H 3.840 0.02 1 123 . 34 VAL CB C 31.142 0.25 1 124 . 34 VAL HB H 2.198 0.02 1 125 . 34 VAL HG1 H 0.934 0.02 2 126 . 34 VAL HG2 H 1.008 0.02 2 127 . 34 VAL CG1 C 20.860 0.25 1 128 . 34 VAL CG2 C 21.964 0.25 1 129 . 35 GLU N N 119.816 0.25 1 130 . 35 GLU H H 8.114 0.02 1 131 . 35 GLU CA C 57.201 0.25 1 132 . 35 GLU HA H 4.512 0.02 1 133 . 35 GLU CB C 28.393 0.25 1 134 . 35 GLU HB2 H 1.912 0.02 2 135 . 35 GLU HB3 H 1.999 0.02 2 136 . 35 GLU CG C 35.388 0.25 1 137 . 35 GLU HG2 H 2.625 0.02 2 138 . 35 GLU HG3 H 2.751 0.02 2 139 . 36 LYS N N 116.985 0.25 1 140 . 36 LYS H H 7.063 0.02 1 141 . 36 LYS CA C 58.940 0.25 1 142 . 36 LYS HA H 3.180 0.02 1 143 . 36 LYS CB C 32.114 0.25 1 144 . 36 LYS HB2 H 1.730 0.02 2 145 . 36 LYS HB3 H 1.768 0.02 2 146 . 36 LYS CG C 25.176 0.25 1 147 . 36 LYS HG2 H 1.212 0.02 2 148 . 36 LYS HG3 H 1.280 0.02 2 149 . 36 LYS CD C 29.178 0.25 1 150 . 36 LYS HD2 H 1.739 0.02 1 151 . 36 LYS CE C 41.834 0.25 1 152 . 36 LYS HE2 H 2.971 0.02 1 153 . 36 LYS HZ H 6.910 0.02 1 154 . 37 LEU N N 118.417 0.25 1 155 . 37 LEU H H 7.082 0.02 1 156 . 37 LEU CA C 57.115 0.25 1 157 . 37 LEU HA H 3.930 0.02 1 158 . 37 LEU CB C 40.750 0.25 1 159 . 37 LEU HB2 H 1.662 0.02 2 160 . 37 LEU HB3 H 1.715 0.02 2 161 . 37 LEU CG C 26.877 0.25 1 162 . 37 LEU HG H 1.566 0.02 1 163 . 37 LEU HD1 H 0.838 0.02 2 164 . 37 LEU HD2 H 0.776 0.02 2 165 . 37 LEU CD1 C 24.172 0.25 1 166 . 37 LEU CD2 C 23.518 0.25 1 167 . 38 LYS N N 121.973 0.25 1 168 . 38 LYS H H 7.759 0.02 1 169 . 38 LYS CA C 58.944 0.25 1 170 . 38 LYS HA H 3.693 0.02 1 171 . 38 LYS CB C 31.979 0.25 1 172 . 38 LYS HB2 H 1.586 0.02 2 173 . 38 LYS HB3 H 1.783 0.02 2 174 . 38 LYS CG C 24.268 0.25 1 175 . 38 LYS HG2 H 1.201 0.02 2 176 . 38 LYS HG3 H 1.437 0.02 2 177 . 38 LYS CD C 29.705 0.25 1 178 . 38 LYS HD2 H 1.597 0.02 1 179 . 38 LYS CE C 40.941 0.25 1 180 . 38 LYS HE2 H 2.722 0.02 1 181 . 39 ILE N N 118.274 0.25 1 182 . 39 ILE H H 7.565 0.02 1 183 . 39 ILE CA C 64.568 0.25 1 184 . 39 ILE HA H 3.290 0.02 1 185 . 39 ILE CB C 37.945 0.25 1 186 . 39 ILE HB H 1.445 0.02 1 187 . 39 ILE HG2 H 0.566 0.02 1 188 . 39 ILE CG2 C 16.778 0.25 1 189 . 39 ILE CG1 C 28.943 0.25 1 190 . 39 ILE HG12 H 0.403 0.02 2 191 . 39 ILE HG13 H 1.396 0.02 2 192 . 39 ILE HD1 H -0.184 0.02 1 193 . 39 ILE CD1 C 11.940 0.25 1 194 . 40 ARG N N 118.442 0.25 1 195 . 40 ARG H H 8.036 0.02 1 196 . 40 ARG CA C 58.252 0.25 1 197 . 40 ARG HA H 4.126 0.02 1 198 . 40 ARG CB C 30.250 0.25 1 199 . 40 ARG HB2 H 1.835 0.02 1 200 . 40 ARG CG C 27.265 0.25 1 201 . 40 ARG HG2 H 1.704 0.02 1 202 . 40 ARG CD C 43.240 0.25 1 203 . 40 ARG HD2 H 3.075 0.02 2 204 . 40 ARG HD3 H 3.144 0.02 2 205 . 41 SER N N 110.946 0.25 1 206 . 41 SER H H 7.543 0.02 1 207 . 41 SER CA C 58.210 0.25 1 208 . 41 SER HA H 4.355 0.02 1 209 . 41 SER CB C 63.440 0.25 1 210 . 41 SER HB2 H 3.848 0.02 1 211 . 42 ALA N N 125.459 0.25 1 212 . 42 ALA H H 6.842 0.02 1 213 . 42 ALA CA C 52.018 0.25 1 214 . 42 ALA HA H 4.124 0.02 1 215 . 42 ALA HB H 1.330 0.02 1 216 . 42 ALA CB C 19.577 0.25 1 217 . 43 LYS N N 119.804 0.25 1 218 . 43 LYS H H 8.910 0.02 1 219 . 43 LYS CA C 54.080 0.25 1 220 . 43 LYS HA H 4.351 0.02 1 221 . 43 LYS CB C 33.696 0.25 1 222 . 43 LYS HB3 H 1.945 0.02 2 223 . 43 LYS HB2 H 1.574 0.02 2 224 . 43 LYS CG C 24.490 0.25 1 225 . 43 LYS HG2 H 1.432 0.02 1 226 . 43 LYS CD C 28.178 0.25 1 227 . 43 LYS HD2 H 1.615 0.02 1 228 . 43 LYS CE C 41.770 0.25 1 229 . 43 LYS HE2 H 2.943 0.02 1 230 . 43 LYS HZ H 7.702 0.02 1 231 . 44 ALA N N 121.305 0.25 1 232 . 44 ALA H H 8.481 0.02 1 233 . 44 ALA CA C 54.186 0.25 1 234 . 44 ALA HA H 3.672 0.02 1 235 . 44 ALA HB H 1.293 0.02 1 236 . 44 ALA CB C 18.064 0.25 1 237 . 45 GLU N N 112.311 0.25 1 238 . 45 GLU H H 8.151 0.02 1 239 . 45 GLU CA C 56.533 0.25 1 240 . 45 GLU HA H 4.145 0.02 1 241 . 45 GLU CB C 28.687 0.25 1 242 . 45 GLU HB2 H 1.914 0.02 2 243 . 45 GLU HB3 H 2.046 0.02 2 244 . 45 GLU CG C 36.091 0.25 1 245 . 45 GLU HG2 H 2.124 0.02 2 246 . 45 GLU HG3 H 2.205 0.02 2 247 . 46 ASP N N 121.304 0.25 1 248 . 46 ASP H H 7.698 0.02 1 249 . 46 ASP CA C 54.496 0.25 1 250 . 46 ASP HA H 4.800 0.02 1 251 . 46 ASP CB C 41.600 0.25 1 252 . 46 ASP HB2 H 2.337 0.02 2 253 . 46 ASP HB3 H 2.945 0.02 2 254 . 47 LYS N N 118.928 0.25 1 255 . 47 LYS H H 8.316 0.02 1 256 . 47 LYS CA C 54.493 0.25 1 257 . 47 LYS HA H 5.071 0.02 1 258 . 47 LYS CB C 34.817 0.25 1 259 . 47 LYS HB2 H 1.461 0.02 2 260 . 47 LYS HB3 H 1.721 0.02 2 261 . 47 LYS CG C 25.427 0.25 1 262 . 47 LYS HG2 H 1.412 0.02 2 263 . 47 LYS HG3 H 1.508 0.02 2 264 . 47 LYS CD C 29.555 0.25 1 265 . 47 LYS HD2 H 1.515 0.02 2 266 . 47 LYS HD3 H 1.595 0.02 2 267 . 47 LYS CE C 41.977 0.25 1 268 . 47 LYS HE2 H 2.928 0.02 1 269 . 48 ILE N N 123.981 0.25 1 270 . 48 ILE H H 9.041 0.02 1 271 . 48 ILE CA C 58.690 0.25 1 272 . 48 ILE HA H 4.904 0.02 1 273 . 48 ILE CB C 38.892 0.25 1 274 . 48 ILE HB H 1.680 0.02 1 275 . 48 ILE HG2 H 0.561 0.02 1 276 . 48 ILE CG2 C 17.461 0.25 1 277 . 48 ILE CG1 C 26.671 0.25 1 278 . 48 ILE HG12 H 0.676 0.02 2 279 . 48 ILE HG13 H 1.266 0.02 2 280 . 48 ILE HD1 H 0.599 0.02 1 281 . 48 ILE CD1 C 14.913 0.25 1 282 . 49 VAL N N 125.890 0.25 1 283 . 49 VAL H H 8.875 0.02 1 284 . 49 VAL CA C 59.902 0.25 1 285 . 49 VAL HA H 4.651 0.02 1 286 . 49 VAL CB C 33.126 0.25 1 287 . 49 VAL HB H 1.725 0.02 1 288 . 49 VAL HG1 H 0.406 0.02 2 289 . 49 VAL HG2 H 0.703 0.02 2 290 . 49 VAL CG1 C 20.890 0.25 1 291 . 49 VAL CG2 C 21.347 0.25 1 292 . 50 LEU N N 127.077 0.25 1 293 . 50 LEU H H 9.008 0.02 1 294 . 50 LEU CA C 52.536 0.25 1 295 . 50 LEU HA H 4.680 0.02 1 296 . 50 LEU CB C 39.825 0.25 1 297 . 50 LEU HB2 H 0.964 0.02 2 298 . 50 LEU HB3 H 1.652 0.02 2 299 . 50 LEU CG C 25.854 0.25 1 300 . 50 LEU HG H 1.687 0.02 1 301 . 50 LEU HD1 H 0.659 0.02 2 302 . 50 LEU HD2 H 0.587 0.02 2 303 . 50 LEU CD1 C 26.079 0.25 1 304 . 50 LEU CD2 C 21.455 0.25 1 305 . 51 ILE N N 119.844 0.25 1 306 . 51 ILE H H 8.551 0.02 1 307 . 51 ILE CA C 58.272 0.25 1 308 . 51 ILE HA H 4.335 0.02 1 309 . 51 ILE CB C 42.303 0.25 1 310 . 51 ILE HB H 1.418 0.02 1 311 . 51 ILE HG2 H 0.565 0.02 1 312 . 51 ILE CG2 C 16.530 0.25 1 313 . 51 ILE CG1 C 27.455 0.25 1 314 . 51 ILE HG12 H 0.748 0.02 2 315 . 51 ILE HG13 H 1.244 0.02 2 316 . 51 ILE HD1 H 0.566 0.02 1 317 . 51 ILE CD1 C 14.890 0.25 1 318 . 52 GLN N N 121.955 0.25 1 319 . 52 GLN H H 9.711 0.02 1 320 . 52 GLN CA C 56.904 0.25 1 321 . 52 GLN HA H 3.237 0.02 1 322 . 52 GLN CB C 25.280 0.25 1 323 . 52 GLN HB2 H 2.042 0.02 2 324 . 52 GLN HB3 H 2.235 0.02 2 325 . 52 GLN CG C 33.741 0.25 1 326 . 52 GLN HG2 H 2.202 0.02 2 327 . 52 GLN HG3 H 2.373 0.02 2 328 . 52 GLN NE2 N 111.440 0.25 1 329 . 52 GLN HE21 H 6.932 0.02 2 330 . 52 GLN HE22 H 7.535 0.02 2 331 . 53 ASN N N 119.175 0.25 1 332 . 53 ASN H H 7.374 0.02 1 333 . 53 ASN CA C 54.849 0.25 1 334 . 53 ASN HA H 4.320 0.02 1 335 . 53 ASN CB C 37.381 0.25 1 336 . 53 ASN HB2 H 3.036 0.02 2 337 . 53 ASN HB3 H 3.211 0.02 2 338 . 53 ASN ND2 N 114.909 0.25 1 339 . 53 ASN HD21 H 7.287 0.02 2 340 . 53 ASN HD22 H 7.977 0.02 2 341 . 54 GLY N N 110.484 0.25 1 342 . 54 GLY H H 8.790 0.02 1 343 . 54 GLY CA C 46.053 0.25 1 344 . 54 GLY HA2 H 3.902 0.02 2 345 . 54 GLY HA3 H 4.123 0.02 2 346 . 55 VAL N N 110.408 0.25 1 347 . 55 VAL H H 7.314 0.02 1 348 . 55 VAL CA C 63.828 0.25 1 349 . 55 VAL HA H 3.846 0.02 1 350 . 55 VAL CB C 30.170 0.25 1 351 . 55 VAL HB H 2.290 0.02 1 352 . 55 VAL HG1 H 0.642 0.02 2 353 . 55 VAL HG2 H 0.935 0.02 2 354 . 55 VAL CG1 C 17.412 0.25 1 355 . 55 VAL CG2 C 20.508 0.25 1 356 . 56 PHE N N 119.850 0.25 1 357 . 56 PHE H H 7.577 0.02 1 358 . 56 PHE CA C 61.393 0.25 1 359 . 56 PHE HA H 4.199 0.02 1 360 . 56 PHE CB C 38.224 0.25 1 361 . 56 PHE HB3 H 3.066 0.02 2 362 . 56 PHE HB2 H 2.630 0.02 2 363 . 56 PHE HD1 H 7.379 0.02 1 364 . 56 PHE HE1 H 7.658 0.02 1 365 . 57 TRP N N 118.779 0.25 1 366 . 57 TRP H H 8.042 0.02 1 367 . 57 TRP CA C 59.157 0.25 1 368 . 57 TRP HA H 4.109 0.02 1 369 . 57 TRP CB C 28.006 0.25 1 370 . 57 TRP HB2 H 3.268 0.02 1 371 . 57 TRP NE1 N 128.011 0.25 1 372 . 57 TRP HD1 H 8.071 0.02 1 373 . 57 TRP HE3 H 7.581 0.02 1 374 . 57 TRP HE1 H 9.463 0.02 1 375 . 57 TRP HZ2 H 7.443 0.02 1 376 . 58 ALA N N 119.321 0.25 1 377 . 58 ALA H H 7.706 0.02 1 378 . 58 ALA CA C 52.850 0.25 1 379 . 58 ALA HA H 3.864 0.02 1 380 . 58 ALA HB H 1.149 0.02 1 381 . 58 ALA CB C 18.208 0.25 1 382 . 59 LEU N N 114.193 0.25 1 383 . 59 LEU H H 6.755 0.02 1 384 . 59 LEU CA C 54.457 0.25 1 385 . 59 LEU HA H 4.315 0.02 1 386 . 59 LEU CB C 42.115 0.25 1 387 . 59 LEU HB2 H 1.683 0.02 2 388 . 59 LEU HB3 H 1.711 0.02 2 389 . 59 LEU CG C 27.472 0.25 1 390 . 59 LEU HG H 1.408 0.02 1 391 . 59 LEU HD1 H 0.459 0.02 2 392 . 59 LEU HD2 H 0.619 0.02 2 393 . 59 LEU CD1 C 23.071 0.25 1 394 . 59 LEU CD2 C 24.794 0.25 1 395 . 60 GLU N N 118.199 0.25 1 396 . 60 GLU H H 7.368 0.02 1 397 . 60 GLU CA C 53.686 0.25 1 398 . 60 GLU HA H 4.368 0.02 1 399 . 60 GLU CB C 31.815 0.25 1 400 . 60 GLU HB2 H 2.063 0.02 1 401 . 60 GLU CG C 35.699 0.25 1 402 . 60 GLU HG2 H 2.096 0.02 2 403 . 60 GLU HG3 H 2.173 0.02 2 404 . 61 GLU N N 119.822 0.25 1 405 . 61 GLU H H 8.475 0.02 1 406 . 61 GLU CA C 55.551 0.25 1 407 . 61 GLU HA H 4.184 0.02 1 408 . 61 GLU CB C 28.583 0.25 1 409 . 61 GLU HB3 H 1.903 0.02 2 410 . 61 GLU HB2 H 1.821 0.02 2 411 . 61 GLU CG C 35.792 0.25 1 412 . 61 GLU HG2 H 2.132 0.02 2 413 . 61 GLU HG3 H 2.174 0.02 2 414 . 62 LEU N N 127.071 0.25 1 415 . 62 LEU H H 8.354 0.02 1 416 . 62 LEU CA C 54.075 0.25 1 417 . 62 LEU HA H 4.324 0.02 1 418 . 62 LEU CB C 42.708 0.25 1 419 . 62 LEU HB2 H 0.969 0.02 2 420 . 62 LEU HB3 H 1.656 0.02 2 421 . 62 LEU CG C 26.040 0.25 1 422 . 62 LEU HG H 1.742 0.02 1 423 . 62 LEU HD1 H 0.740 0.02 2 424 . 62 LEU HD2 H 0.930 0.02 2 425 . 62 LEU CD1 C 25.718 0.25 1 426 . 62 LEU CD2 C 23.387 0.25 1 427 . 63 GLU N N 123.794 0.25 1 428 . 63 GLU H H 8.509 0.02 1 429 . 63 GLU CA C 54.994 0.25 1 430 . 63 GLU HA H 4.214 0.02 1 431 . 63 GLU CB C 28.768 0.25 1 432 . 63 GLU HB2 H 1.809 0.02 2 433 . 63 GLU HB3 H 1.906 0.02 2 434 . 63 GLU CG C 35.868 0.25 1 435 . 63 GLU HG2 H 2.049 0.02 1 436 . 64 THR N N 118.650 0.25 1 437 . 64 THR H H 7.531 0.02 1 438 . 64 THR CA C 56.903 0.25 1 439 . 64 THR HA H 4.870 0.02 1 440 . 64 THR CB C 68.700 0.25 1 441 . 64 THR HB H 3.973 0.02 1 442 . 64 THR HG2 H 0.733 0.02 1 443 . 64 THR HG1 H 5.070 0.02 1 444 . 64 THR CG2 C 18.634 0.25 1 445 . 65 PRO CA C 62.141 0.25 1 446 . 65 PRO HA H 4.560 0.02 1 447 . 65 PRO CB C 31.945 0.25 1 448 . 65 PRO HB2 H 1.610 0.02 2 449 . 65 PRO HB3 H 2.141 0.02 2 450 . 65 PRO CG C 26.515 0.25 1 451 . 65 PRO HG2 H 1.636 0.02 2 452 . 65 PRO HG3 H 1.944 0.02 2 453 . 65 PRO CD C 51.209 0.25 1 454 . 65 PRO HD2 H 3.611 0.02 2 455 . 65 PRO HD3 H 3.886 0.02 2 456 . 66 ALA N N 123.570 0.25 1 457 . 66 ALA H H 7.265 0.02 1 458 . 66 ALA CA C 51.627 0.25 1 459 . 66 ALA HA H 4.233 0.02 1 460 . 66 ALA HB H 1.100 0.02 1 461 . 66 ALA CB C 20.240 0.25 1 462 . 67 LYS N N 118.483 0.25 1 463 . 67 LYS H H 7.279 0.02 1 464 . 67 LYS CA C 55.762 0.25 1 465 . 67 LYS HA H 4.022 0.02 1 466 . 67 LYS CB C 33.084 0.25 1 467 . 67 LYS HB2 H 1.582 0.02 2 468 . 67 LYS HB3 H 1.680 0.02 2 469 . 67 LYS CG C 24.830 0.25 1 470 . 67 LYS HG2 H 1.401 0.02 2 471 . 67 LYS HG3 H 1.453 0.02 2 472 . 67 LYS CD C 28.570 0.25 1 473 . 67 LYS HD2 H 1.529 0.02 2 474 . 67 LYS HD3 H 1.637 0.02 2 475 . 67 LYS CE C 42.080 0.25 1 476 . 67 LYS HE2 H 2.903 0.02 1 477 . 68 VAL N N 121.883 0.25 1 478 . 68 VAL H H 7.117 0.02 1 479 . 68 VAL CA C 59.142 0.25 1 480 . 68 VAL HA H 4.793 0.02 1 481 . 68 VAL CB C 33.268 0.25 1 482 . 68 VAL HB H 1.525 0.02 1 483 . 68 VAL HG1 H 0.575 0.02 1 484 . 68 VAL CG1 C 21.389 0.25 1 485 . 69 TYR N N 122.849 0.25 1 486 . 69 TYR H H 8.690 0.02 1 487 . 69 TYR CA C 54.830 0.25 1 488 . 69 TYR HA H 4.914 0.02 1 489 . 69 TYR CB C 42.833 0.25 1 490 . 69 TYR HB3 H 2.749 0.02 2 491 . 69 TYR HB2 H 2.342 0.02 2 492 . 69 TYR HD1 H 6.913 0.02 1 493 . 69 TYR HE1 H 6.655 0.02 1 494 . 70 ALA N N 120.912 0.25 1 495 . 70 ALA H H 8.526 0.02 1 496 . 70 ALA CA C 49.010 0.25 1 497 . 70 ALA HA H 5.244 0.02 1 498 . 70 ALA HB H 0.872 0.02 1 499 . 70 ALA CB C 21.272 0.25 1 500 . 71 ILE N N 120.946 0.25 1 501 . 71 ILE H H 7.631 0.02 1 502 . 71 ILE CA C 58.457 0.25 1 503 . 71 ILE HA H 4.002 0.02 1 504 . 71 ILE CB C 34.770 0.25 1 505 . 71 ILE HB H 1.901 0.02 1 506 . 71 ILE HG2 H 0.352 0.02 1 507 . 71 ILE CG2 C 16.968 0.25 1 508 . 71 ILE CG1 C 25.955 0.25 1 509 . 71 ILE HG12 H 0.885 0.02 2 510 . 71 ILE HG13 H 1.265 0.02 2 511 . 71 ILE HD1 H -0.097 0.02 1 512 . 71 ILE CD1 C 7.599 0.25 1 513 . 72 LYS N N 132.708 0.25 1 514 . 72 LYS H H 9.293 0.02 1 515 . 72 LYS CA C 60.246 0.25 1 516 . 72 LYS HA H 3.641 0.02 1 517 . 72 LYS CB C 32.705 0.25 1 518 . 72 LYS HB2 H 1.632 0.02 1 519 . 72 LYS CG C 24.643 0.25 1 520 . 72 LYS HG2 H 1.399 0.02 1 521 . 72 LYS CD C 29.279 0.25 1 522 . 72 LYS HD2 H 1.517 0.02 2 523 . 72 LYS HD3 H 1.591 0.02 2 524 . 72 LYS CE C 41.600 0.25 1 525 . 72 LYS HE2 H 2.737 0.02 1 526 . 73 ASP N N 115.719 0.25 1 527 . 73 ASP H H 8.974 0.02 1 528 . 73 ASP CA C 56.913 0.25 1 529 . 73 ASP HA H 4.141 0.02 1 530 . 73 ASP CB C 39.643 0.25 1 531 . 73 ASP HB2 H 2.298 0.02 2 532 . 73 ASP HB3 H 2.628 0.02 2 533 . 74 ASP N N 117.458 0.25 1 534 . 74 ASP H H 6.516 0.02 1 535 . 74 ASP CA C 56.137 0.25 1 536 . 74 ASP HA H 4.269 0.02 1 537 . 74 ASP CB C 40.589 0.25 1 538 . 74 ASP HB2 H 2.515 0.02 1 539 . 75 PHE N N 124.048 0.25 1 540 . 75 PHE H H 7.771 0.02 1 541 . 75 PHE CA C 61.756 0.25 1 542 . 75 PHE HA H 4.019 0.02 1 543 . 75 PHE CB C 40.311 0.25 1 544 . 75 PHE HB2 H 2.627 0.02 2 545 . 75 PHE HB3 H 3.011 0.02 2 546 . 75 PHE HD1 H 6.792 0.02 1 547 . 75 PHE HE1 H 7.127 0.02 1 548 . 75 PHE HZ H 6.540 0.02 1 549 . 76 LEU N N 117.640 0.25 1 550 . 76 LEU H H 8.445 0.02 1 551 . 76 LEU CA C 56.744 0.25 1 552 . 76 LEU HA H 4.242 0.02 1 553 . 76 LEU CB C 40.193 0.25 1 554 . 76 LEU HB2 H 1.561 0.02 2 555 . 76 LEU HB3 H 1.659 0.02 2 556 . 76 LEU CG C 27.635 0.25 1 557 . 76 LEU HG H 1.957 0.02 1 558 . 76 LEU HD1 H 0.869 0.02 2 559 . 76 LEU HD2 H 0.867 0.02 2 560 . 76 LEU CD1 C 25.132 0.25 1 561 . 76 LEU CD2 C 22.644 0.25 1 562 . 77 ALA N N 120.861 0.25 1 563 . 77 ALA H H 7.771 0.02 1 564 . 77 ALA CA C 53.893 0.25 1 565 . 77 ALA HA H 4.094 0.02 1 566 . 77 ALA HB H 1.460 0.02 1 567 . 77 ALA CB C 18.267 0.25 1 568 . 78 ARG N N 115.370 0.25 1 569 . 78 ARG H H 6.751 0.02 1 570 . 78 ARG CA C 55.570 0.25 1 571 . 78 ARG HA H 4.094 0.02 1 572 . 78 ARG HB2 H 1.081 0.02 1 573 . 78 ARG HG2 H 2.113 0.02 1 574 . 78 ARG CD C 42.314 0.25 1 575 . 78 ARG HD2 H 2.144 0.02 2 576 . 78 ARG HD3 H 2.644 0.02 2 577 . 79 GLY N N 105.354 0.25 1 578 . 79 GLY H H 7.465 0.02 1 579 . 79 GLY CA C 45.064 0.25 1 580 . 79 GLY HA2 H 3.433 0.02 2 581 . 79 GLY HA3 H 3.755 0.02 2 582 . 80 TYR N N 118.629 0.25 1 583 . 80 TYR H H 6.166 0.02 1 584 . 80 TYR CA C 57.239 0.25 1 585 . 80 TYR HA H 4.216 0.02 1 586 . 80 TYR CB C 40.206 0.25 1 587 . 80 TYR HB2 H 2.671 0.02 1 588 . 80 TYR HD1 H 6.370 0.02 1 589 . 80 TYR HE1 H 6.610 0.02 1 590 . 81 SER N N 115.083 0.25 1 591 . 81 SER H H 8.965 0.02 1 592 . 81 SER CA C 56.330 0.25 1 593 . 81 SER HA H 4.716 0.02 1 594 . 81 SER CB C 64.770 0.25 1 595 . 81 SER HB2 H 3.802 0.02 2 596 . 81 SER HB3 H 3.850 0.02 2 597 . 81 SER HG H 6.338 0.02 1 598 . 82 GLU N N 123.795 0.25 1 599 . 82 GLU H H 9.419 0.02 1 600 . 82 GLU CA C 60.707 0.25 1 601 . 82 GLU HA H 3.789 0.02 1 602 . 82 GLU CB C 28.943 0.25 1 603 . 82 GLU HB2 H 1.989 0.02 1 604 . 82 GLU CG C 36.917 0.25 1 605 . 82 GLU HG2 H 2.209 0.02 2 606 . 82 GLU HG3 H 2.290 0.02 2 607 . 83 GLU N N 116.324 0.25 1 608 . 83 GLU H H 8.850 0.02 1 609 . 83 GLU CA C 57.836 0.25 1 610 . 83 GLU HA H 4.054 0.02 1 611 . 83 GLU CB C 28.146 0.25 1 612 . 83 GLU HB2 H 1.925 0.02 2 613 . 83 GLU HB3 H 1.980 0.02 2 614 . 83 GLU CG C 35.944 0.25 1 615 . 83 GLU HG2 H 2.219 0.02 1 616 . 84 ASP N N 117.899 0.25 1 617 . 84 ASP H H 7.947 0.02 1 618 . 84 ASP CA C 55.093 0.25 1 619 . 84 ASP HA H 4.501 0.02 1 620 . 84 ASP CB C 41.703 0.25 1 621 . 84 ASP HB2 H 2.749 0.02 2 622 . 84 ASP HB3 H 3.075 0.02 2 623 . 85 SER N N 109.973 0.25 1 624 . 85 SER H H 7.091 0.02 1 625 . 85 SER CA C 57.464 0.25 1 626 . 85 SER HA H 3.795 0.02 1 627 . 85 SER CB C 62.529 0.25 1 628 . 85 SER HB2 H 2.915 0.02 2 629 . 85 SER HB3 H 3.589 0.02 2 630 . 85 SER HG H 5.428 0.02 1 631 . 86 LYS N N 126.365 0.25 1 632 . 86 LYS H H 8.847 0.02 1 633 . 86 LYS CA C 55.759 0.25 1 634 . 86 LYS HA H 4.266 0.02 1 635 . 86 LYS CB C 31.766 0.25 1 636 . 86 LYS HB3 H 1.871 0.02 2 637 . 86 LYS HB2 H 1.683 0.02 2 638 . 86 LYS CG C 28.005 0.25 1 639 . 86 LYS HG2 H 1.366 0.02 2 640 . 86 LYS HG3 H 1.426 0.02 2 641 . 86 LYS CD C 25.479 0.25 1 642 . 86 LYS HD2 H 1.268 0.02 1 643 . 86 LYS CE C 42.268 0.25 1 644 . 86 LYS HE2 H 2.837 0.02 1 645 . 87 VAL N N 111.609 0.25 1 646 . 87 VAL H H 7.791 0.02 1 647 . 87 VAL CA C 57.030 0.25 1 648 . 87 VAL HA H 4.696 0.02 1 649 . 87 VAL CB C 31.398 0.25 1 650 . 87 VAL HB H 2.050 0.02 1 651 . 87 VAL HG1 H 0.586 0.02 2 652 . 87 VAL HG2 H 0.367 0.02 2 653 . 87 VAL CG1 C 20.997 0.25 1 654 . 87 VAL CG2 C 18.655 0.25 1 655 . 88 PRO CA C 63.142 0.25 1 656 . 88 PRO HA H 4.169 0.02 1 657 . 88 PRO CB C 31.906 0.25 1 658 . 88 PRO HB2 H 1.835 0.02 2 659 . 88 PRO HB3 H 2.294 0.02 2 660 . 88 PRO CG C 27.595 0.25 1 661 . 88 PRO HG2 H 1.769 0.02 2 662 . 88 PRO HG3 H 1.977 0.02 2 663 . 88 PRO CD C 50.150 0.25 1 664 . 88 PRO HD2 H 3.541 0.02 2 665 . 88 PRO HD3 H 3.898 0.02 2 666 . 89 LEU N N 122.166 0.25 1 667 . 89 LEU H H 8.263 0.02 1 668 . 89 LEU CA C 51.826 0.25 1 669 . 89 LEU HA H 5.255 0.02 1 670 . 89 LEU CB C 43.112 0.25 1 671 . 89 LEU HB2 H 0.764 0.02 2 672 . 89 LEU HB3 H 1.879 0.02 2 673 . 89 LEU CG C 26.918 0.25 1 674 . 89 LEU HD1 H 0.872 0.02 2 675 . 89 LEU HG H 1.652 0.02 1 676 . 89 LEU HD2 H 0.230 0.02 2 677 . 89 LEU CD1 C 25.767 0.25 1 678 . 89 LEU CD2 C 23.136 0.25 1 679 . 90 ILE N N 116.191 0.25 1 680 . 90 ILE H H 8.795 0.02 1 681 . 90 ILE CA C 58.192 0.25 1 682 . 90 ILE HA H 5.007 0.02 1 683 . 90 ILE CB C 41.316 0.25 1 684 . 90 ILE HB H 1.915 0.02 1 685 . 90 ILE HG2 H 0.674 0.02 1 686 . 90 ILE CG2 C 17.632 0.25 1 687 . 90 ILE CG1 C 24.645 0.25 1 688 . 90 ILE HG12 H 1.286 0.02 1 689 . 90 ILE HD1 H 0.384 0.02 1 690 . 90 ILE CD1 C 13.638 0.25 1 691 . 91 THR N N 114.429 0.25 1 692 . 91 THR H H 9.078 0.02 1 693 . 91 THR CA C 59.881 0.25 1 694 . 91 THR HA H 4.435 0.02 1 695 . 91 THR CB C 70.553 0.25 1 696 . 91 THR HB H 4.782 0.02 1 697 . 91 THR HG2 H 1.252 0.02 1 698 . 91 THR CG2 C 21.705 0.25 1 699 . 92 TYR N N 119.186 0.25 1 700 . 92 TYR H H 8.701 0.02 1 701 . 92 TYR HA H 4.792 0.02 1 702 . 92 TYR CB C 34.205 0.25 1 703 . 92 TYR HB2 H 2.178 0.02 1 704 . 92 TYR HB3 H 2.178 0.02 1 705 . 92 TYR HD1 H 6.952 0.02 1 706 . 93 SER N N 113.311 0.25 1 707 . 93 SER H H 8.113 0.02 1 708 . 93 SER CA C 61.727 0.25 1 709 . 93 SER HA H 3.987 0.02 1 710 . 93 SER CB C 61.888 0.25 1 711 . 93 SER HB2 H 3.797 0.02 1 712 . 94 GLU N N 122.361 0.25 1 713 . 94 GLU H H 7.431 0.02 1 714 . 94 GLU CA C 58.316 0.25 1 715 . 94 GLU HA H 3.931 0.02 1 716 . 94 GLU CB C 30.080 0.25 1 717 . 94 GLU HB2 H 2.292 0.02 2 718 . 94 GLU HB3 H 1.713 0.02 2 719 . 94 GLU CG C 37.553 0.25 1 720 . 94 GLU HG2 H 2.174 0.02 2 721 . 94 GLU HG3 H 2.220 0.02 2 722 . 95 PHE N N 121.327 0.25 1 723 . 95 PHE H H 8.306 0.02 1 724 . 95 PHE CA C 59.518 0.25 1 725 . 95 PHE HA H 3.942 0.02 1 726 . 95 PHE CB C 37.969 0.25 1 727 . 95 PHE HB2 H 2.799 0.02 2 728 . 95 PHE HB3 H 3.457 0.02 2 729 . 95 PHE HD1 H 7.100 0.02 1 730 . 95 PHE HE1 H 6.844 0.02 1 731 . 95 PHE HZ H 6.952 0.02 1 732 . 96 ILE N N 119.153 0.25 1 733 . 96 ILE H H 7.939 0.02 1 734 . 96 ILE CA C 63.396 0.25 1 735 . 96 ILE HA H 3.230 0.02 1 736 . 96 ILE CB C 35.618 0.25 1 737 . 96 ILE HB H 1.970 0.02 1 738 . 96 ILE HG2 H 0.701 0.02 1 739 . 96 ILE CG2 C 17.899 0.25 1 740 . 96 ILE CG1 C 28.327 0.25 1 741 . 96 ILE HG12 H 1.341 0.02 2 742 . 96 ILE HG13 H 1.544 0.02 2 743 . 96 ILE HD1 H 0.568 0.02 1 744 . 96 ILE CD1 C 11.507 0.25 1 745 . 97 ASP N N 119.414 0.25 1 746 . 97 ASP H H 7.333 0.02 1 747 . 97 ASP CA C 57.009 0.25 1 748 . 97 ASP HA H 4.207 0.02 1 749 . 97 ASP CB C 39.879 0.25 1 750 . 97 ASP HB2 H 2.446 0.02 2 751 . 97 ASP HB3 H 2.665 0.02 2 752 . 98 LEU N N 120.545 0.25 1 753 . 98 LEU H H 7.583 0.02 1 754 . 98 LEU CA C 56.834 0.25 1 755 . 98 LEU HA H 3.861 0.02 1 756 . 98 LEU CB C 41.600 0.25 1 757 . 98 LEU HB2 H 1.187 0.02 2 758 . 98 LEU HB3 H 1.613 0.02 2 759 . 98 LEU CG C 25.905 0.25 1 760 . 98 LEU HG H 1.452 0.02 1 761 . 98 LEU HD1 H 0.192 0.02 2 762 . 98 LEU HD2 H 0.387 0.02 2 763 . 98 LEU CD1 C 25.018 0.25 1 764 . 98 LEU CD2 C 23.518 0.25 1 765 . 99 LEU N N 119.462 0.25 1 766 . 99 LEU H H 7.635 0.02 1 767 . 99 LEU CA C 56.365 0.25 1 768 . 99 LEU HA H 3.710 0.02 1 769 . 99 LEU CB C 41.365 0.25 1 770 . 99 LEU HB3 H 1.503 0.02 2 771 . 99 LEU HB2 H 1.257 0.02 2 772 . 99 LEU CG C 25.849 0.25 1 773 . 99 LEU HG H 1.256 0.02 1 774 . 99 LEU HD1 H 0.494 0.02 2 775 . 99 LEU HD2 H 0.493 0.02 2 776 . 99 LEU CD1 C 25.214 0.25 1 777 . 99 LEU CD2 C 23.705 0.25 1 778 . 100 GLU N N 117.415 0.25 1 779 . 100 GLU H H 7.857 0.02 1 780 . 100 GLU CA C 57.051 0.25 1 781 . 100 GLU HA H 4.059 0.02 1 782 . 100 GLU CB C 30.075 0.25 1 783 . 100 GLU HB2 H 1.916 0.02 2 784 . 100 GLU HB3 H 2.022 0.02 2 785 . 100 GLU CG C 36.419 0.25 1 786 . 100 GLU HG2 H 2.046 0.02 2 787 . 100 GLU HG3 H 2.232 0.02 2 788 . 101 GLY N N 107.699 0.25 1 789 . 101 GLY H H 7.859 0.02 1 790 . 101 GLY CA C 45.446 0.25 1 791 . 101 GLY HA3 H 3.906 0.02 2 792 . 101 GLY HA2 H 3.845 0.02 2 793 . 102 GLU N N 120.291 0.25 1 794 . 102 GLU H H 8.010 0.02 1 795 . 102 GLU CA C 55.741 0.25 1 796 . 102 GLU HA H 4.225 0.02 1 797 . 102 GLU CB C 30.084 0.25 1 798 . 102 GLU HB2 H 1.795 0.02 2 799 . 102 GLU HB3 H 1.991 0.02 2 800 . 102 GLU CG C 35.878 0.25 1 801 . 102 GLU HG2 H 2.134 0.02 1 802 . 103 GLU N N 121.940 0.25 1 803 . 103 GLU H H 8.428 0.02 1 804 . 103 GLU CA C 56.397 0.25 1 805 . 103 GLU HA H 4.126 0.02 1 806 . 103 GLU CB C 29.646 0.25 1 807 . 103 GLU HB2 H 1.800 0.02 2 808 . 103 GLU HB3 H 1.872 0.02 2 809 . 104 LYS N N 121.619 0.25 1 810 . 104 LYS H H 8.154 0.02 1 811 . 104 LYS CA C 55.573 0.25 1 812 . 104 LYS HA H 4.219 0.02 1 813 . 104 LYS CB C 32.743 0.25 1 814 . 104 LYS HB2 H 1.588 0.02 1 815 . 104 LYS CG C 24.268 0.25 1 816 . 104 LYS HG2 H 1.209 0.02 1 817 . 104 LYS CD C 28.474 0.25 1 818 . 104 LYS HD2 H 1.518 0.02 1 819 . 104 LYS CE C 41.720 0.25 1 820 . 104 LYS HE2 H 2.843 0.02 1 821 . 105 PHE N N 121.543 0.25 1 822 . 105 PHE H H 8.157 0.02 1 823 . 105 PHE CA C 57.290 0.25 1 824 . 105 PHE HA H 4.621 0.02 1 825 . 105 PHE CB C 39.260 0.25 1 826 . 105 PHE HB2 H 2.945 0.02 2 827 . 105 PHE HB3 H 3.005 0.02 2 828 . 105 PHE HD1 H 6.987 0.02 1 829 . 105 PHE HE1 H 7.243 0.02 1 830 . 106 ILE N N 123.184 0.25 1 831 . 106 ILE H H 7.926 0.02 1 832 . 106 ILE CA C 60.369 0.25 1 833 . 106 ILE HA H 4.120 0.02 1 834 . 106 ILE CB C 38.602 0.25 1 835 . 106 ILE HB H 1.740 0.02 1 836 . 106 ILE HG2 H 0.770 0.02 1 837 . 106 ILE CG2 C 17.342 0.25 1 838 . 106 ILE CG1 C 26.702 0.25 1 839 . 106 ILE HG12 H 1.007 0.02 2 840 . 106 ILE HG13 H 1.291 0.02 2 841 . 106 ILE HD1 H 0.696 0.02 1 842 . 106 ILE CD1 C 12.826 0.25 1 843 . 107 GLY N N 118.517 0.25 1 844 . 107 GLY H H 7.553 0.02 1 845 . 107 GLY CA C 45.830 0.25 1 846 . 107 GLY HA3 H 3.612 0.02 1 stop_ save_