data_19635 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of TpsB4 N-terminal POTRA domain from Pseudomonas aeruginosa ; _BMRB_accession_number 19635 _BMRB_flat_file_name bmr19635.str _Entry_type original _Submission_date 2013-11-25 _Accession_date 2013-11-25 _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 Garnett James A. . 2 Matthews Steve J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 499 "13C chemical shifts" 388 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-22 original author . stop_ _Original_release_date 2014-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure-function analysis reveals a dual role of the Pseudomonas aeruginosa Tps4 two-partner secretion system' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garnett James A. . 2 Matthews Steve J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pseudomonas aeruginosa Tps4 two-partner secretion system' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TpsB4 $TpsB4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TpsB4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TpsB4 _Molecular_mass 10764.220 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MAHHHHHHVDDDDKMGGPTV LVKRFQLSGNRQFDDRRLLA LLHDLPGQELNLSQLHAAAA RIGDFYQEKGYVLARAFLPA QEIQDGTVRIEVLEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 VAL 10 10 ASP 11 11 ASP 12 12 ASP 13 13 ASP 14 14 LYS 15 15 MET 16 16 GLY 17 17 GLY 18 18 PRO 19 19 THR 20 20 VAL 21 21 LEU 22 22 VAL 23 23 LYS 24 24 ARG 25 25 PHE 26 26 GLN 27 27 LEU 28 28 SER 29 29 GLY 30 30 ASN 31 31 ARG 32 32 GLN 33 33 PHE 34 34 ASP 35 35 ASP 36 36 ARG 37 37 ARG 38 38 LEU 39 39 LEU 40 40 ALA 41 41 LEU 42 42 LEU 43 43 HIS 44 44 ASP 45 45 LEU 46 46 PRO 47 47 GLY 48 48 GLN 49 49 GLU 50 50 LEU 51 51 ASN 52 52 LEU 53 53 SER 54 54 GLN 55 55 LEU 56 56 HIS 57 57 ALA 58 58 ALA 59 59 ALA 60 60 ALA 61 61 ARG 62 62 ILE 63 63 GLY 64 64 ASP 65 65 PHE 66 66 TYR 67 67 GLN 68 68 GLU 69 69 LYS 70 70 GLY 71 71 TYR 72 72 VAL 73 73 LEU 74 74 ALA 75 75 ARG 76 76 ALA 77 77 PHE 78 78 LEU 79 79 PRO 80 80 ALA 81 81 GLN 82 82 GLU 83 83 ILE 84 84 GLN 85 85 ASP 86 86 GLY 87 87 THR 88 88 VAL 89 89 ARG 90 90 ILE 91 91 GLU 92 92 VAL 93 93 LEU 94 94 GLU 95 95 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 DBJ BAK87931 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa NCGM2.S1]" 84.21 541 98.75 100.00 1.95e-44 DBJ BAP21481 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa]" 84.21 541 98.75 100.00 1.95e-44 DBJ BAP53040 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa]" 84.21 541 98.75 100.00 1.95e-44 DBJ BAQ42187 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa]" 84.21 541 98.75 100.00 1.93e-44 DBJ BAR69849 "hemolysin activation/secretion protein [Pseudomonas aeruginosa]" 84.21 541 100.00 100.00 4.82e-45 EMBL CAW29677 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa LESB58]" 84.21 545 98.75 100.00 1.97e-44 EMBL CCQ83911 "Hemolysin activation/secretion protein associated with VreARI signalling system [Pseudomonas aeruginosa 18A]" 84.21 541 100.00 100.00 5.50e-45 EMBL CDH73159 "hypothetical protein P38_4959 [Pseudomonas aeruginosa MH38]" 84.21 541 100.00 100.00 4.92e-45 EMBL CDH79418 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa MH27]" 84.21 541 98.75 100.00 1.95e-44 EMBL CDI95309 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa PA38182]" 84.21 541 100.00 100.00 4.92e-45 GB AAG07928 "hypothetical protein PA4540 [Pseudomonas aeruginosa PAO1]" 84.21 545 100.00 100.00 5.15e-45 GB ABJ13808 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa UCBPP-PA14]" 84.21 545 97.50 98.75 1.57e-43 GB AEO77112 "putative hemolysin activation/secretion protein [Pseudomonas aeruginosa M18]" 84.21 541 98.75 100.00 7.60e-45 GB AFM66993 "hypothetical protein PADK2_23650 [Pseudomonas aeruginosa DK2]" 84.21 541 98.75 98.75 1.87e-44 GB AGI83581 "hemolysin activation/secretion protein [Pseudomonas aeruginosa B136-33]" 84.21 541 98.75 100.00 2.03e-44 REF NP_253230 "hypothetical protein PA4540 [Pseudomonas aeruginosa PAO1]" 84.21 545 100.00 100.00 5.15e-45 REF WP_003094678 "membrane protein [Pseudomonas aeruginosa]" 84.21 545 98.75 100.00 1.99e-44 REF WP_003112835 "membrane protein [Pseudomonas aeruginosa]" 84.21 541 100.00 100.00 4.92e-45 REF WP_003120951 "membrane protein [Pseudomonas aeruginosa]" 84.21 545 98.75 100.00 1.97e-44 REF WP_003122077 "membrane protein [Pseudomonas aeruginosa]" 84.21 545 98.75 100.00 1.97e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $TpsB4 g-proteobacteria 287 Bacteria . Pseudomonas aeruginosa PA01 PA4540 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 $TpsB4 'recombinant technology' . Escherichia coli K12 'pET46 LIC/Ek' 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 $TpsB4 1 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TpsB4 1 mM '[U-13C; U-15N]' D2O 100 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.0 . pH pressure 1 . atm temperature 310 . 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 water H 1 protons ppm 4.8 internal direct . . . 1.00000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TpsB4 _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 8 8 HIS HA H 4.637 . . 2 8 8 HIS HB2 H 3.038 . . 3 8 8 HIS HB3 H 3.035 . . 4 8 8 HIS HD2 H 6.928 . . 5 8 8 HIS C C 174.897 . . 6 8 8 HIS CA C 56.534 . . 7 8 8 HIS CB C 31.030 . . 8 8 8 HIS CD2 C 119.921 . . 9 9 9 VAL H H 7.998 . . 10 9 9 VAL HA H 4.111 . . 11 9 9 VAL HB H 2.052 . . 12 9 9 VAL HG1 H 0.766 . . 13 9 9 VAL HG2 H 0.895 . . 14 9 9 VAL C C 175.486 . . 15 9 9 VAL CA C 62.115 . . 16 9 9 VAL CB C 33.036 . . 17 9 9 VAL CG1 C 20.387 . . 18 9 9 VAL CG2 C 21.479 . . 19 9 9 VAL N N 121.834 . . 20 10 10 ASP HA H 4.583 . . 21 10 10 ASP HB2 H 2.755 . . 22 10 10 ASP HB3 H 2.629 . . 23 10 10 ASP CA C 54.510 . . 24 10 10 ASP CB C 41.545 . . 25 11 11 ASP HA H 4.583 . . 26 11 11 ASP HB2 H 2.755 . . 27 11 11 ASP HB3 H 2.629 . . 28 11 11 ASP C C 176.012 . . 29 11 11 ASP CA C 54.692 . . 30 11 11 ASP CB C 41.545 . . 31 12 12 ASP H H 8.249 . . 32 12 12 ASP HA H 4.581 . . 33 12 12 ASP HB2 H 2.707 . . 34 12 12 ASP HB3 H 2.638 . . 35 12 12 ASP C C 176.385 . . 36 12 12 ASP CA C 54.695 . . 37 12 12 ASP CB C 41.363 . . 38 12 12 ASP N N 120.751 . . 39 13 13 ASP H H 8.291 . . 40 13 13 ASP HA H 4.576 . . 41 13 13 ASP HB2 H 2.725 . . 42 13 13 ASP HB3 H 2.646 . . 43 13 13 ASP C C 176.818 . . 44 13 13 ASP CA C 54.877 . . 45 13 13 ASP CB C 41.318 . . 46 13 13 ASP N N 120.536 . . 47 14 14 LYS H H 8.181 . . 48 14 14 LYS HA H 4.303 . . 49 14 14 LYS HB2 H 1.917 . . 50 14 14 LYS HB3 H 1.852 . . 51 14 14 LYS HG2 H 1.485 . . 52 14 14 LYS HG3 H 1.446 . . 53 14 14 LYS HD2 H 1.703 . . 54 14 14 LYS HD3 H 1.693 . . 55 14 14 LYS HE2 H 3.032 . . 56 14 14 LYS HE3 H 3.027 . . 57 14 14 LYS C C 177.190 . . 58 14 14 LYS CA C 56.788 . . 59 14 14 LYS CB C 32.399 . . 60 14 14 LYS CG C 24.846 . . 61 14 14 LYS CD C 28.941 . . 62 14 14 LYS CE C 42.046 . . 63 14 14 LYS N N 120.496 . . 64 15 15 MET H H 8.276 . . 65 15 15 MET HA H 4.546 . . 66 15 15 MET HB2 H 2.666 . . 67 15 15 MET HB3 H 2.669 . . 68 15 15 MET HG2 H 2.151 . . 69 15 15 MET HG3 H 2.132 . . 70 15 15 MET C C 176.881 . . 71 15 15 MET CA C 55.696 . . 72 15 15 MET CB C 32.490 . . 73 15 15 MET CG C 32.945 . . 74 15 15 MET N N 119.518 . . 75 16 16 GLY H H 8.373 . . 76 16 16 GLY HA2 H 4.051 . . 77 16 16 GLY HA3 H 4.043 . . 78 16 16 GLY C C 174.432 . . 79 16 16 GLY CA C 45.498 . . 80 16 16 GLY N N 109.506 . . 81 17 17 GLY H H 8.116 . . 82 17 17 GLY HA2 H 4.309 . . 83 17 17 GLY HA3 H 4.111 . . 84 17 17 GLY C C 171.409 . . 85 17 17 GLY CA C 44.685 . . 86 17 17 GLY N N 108.711 . . 87 18 18 PRO HA H 4.744 . . 88 18 18 PRO HB2 H 2.502 . . 89 18 18 PRO HB3 H 2.171 . . 90 18 18 PRO HG2 H 2.003 . . 91 18 18 PRO HG3 H 1.864 . . 92 18 18 PRO HD2 H 3.675 . . 93 18 18 PRO HD3 H 3.616 . . 94 18 18 PRO C C 176.462 . . 95 18 18 PRO CA C 62.795 . . 96 18 18 PRO CB C 35.220 . . 97 18 18 PRO CG C 24.825 . . 98 18 18 PRO CD C 50.519 . . 99 19 19 THR H H 8.229 . . 100 19 19 THR HA H 4.744 . . 101 19 19 THR HB H 3.870 . . 102 19 19 THR HG2 H 1.073 . . 103 19 19 THR C C 173.827 . . 104 19 19 THR CA C 59.988 . . 105 19 19 THR CB C 71.622 . . 106 19 19 THR CG2 C 22.025 . . 107 19 19 THR N N 111.524 . . 108 20 20 VAL H H 8.740 . . 109 20 20 VAL HA H 4.378 . . 110 20 20 VAL HB H 1.885 . . 111 20 20 VAL HG1 H 0.773 . . 112 20 20 VAL HG2 H 0.829 . . 113 20 20 VAL C C 173.718 . . 114 20 20 VAL CA C 59.714 . . 115 20 20 VAL CB C 35.482 . . 116 20 20 VAL CG1 C 20.478 . . 117 20 20 VAL CG2 C 20.478 . . 118 20 20 VAL N N 119.259 . . 119 21 21 LEU H H 8.229 . . 120 21 21 LEU HA H 4.427 . . 121 21 21 LEU HB2 H 1.775 . . 122 21 21 LEU HB3 H 1.398 . . 123 21 21 LEU HG H 1.231 . . 124 21 21 LEU HD1 H 0.667 . . 125 21 21 LEU HD2 H 0.786 . . 126 21 21 LEU C C 175.362 . . 127 21 21 LEU CA C 54.604 . . 128 21 21 LEU CB C 40.720 . . 129 21 21 LEU CG C 27.485 . . 130 21 21 LEU CD1 C 23.208 . . 131 21 21 LEU CD2 C 25.119 . . 132 21 21 LEU N N 127.557 . . 133 22 22 VAL H H 8.132 . . 134 22 22 VAL HA H 3.648 . . 135 22 22 VAL HB H 1.973 . . 136 22 22 VAL HG1 H 0.208 . . 137 22 22 VAL HG2 H 0.855 . . 138 22 22 VAL C C 175.346 . . 139 22 22 VAL CA C 63.146 . . 140 22 22 VAL CB C 32.151 . . 141 22 22 VAL CG1 C 20.842 . . 142 22 22 VAL CG2 C 23.117 . . 143 22 22 VAL N N 128.501 . . 144 23 23 LYS H H 9.694 . . 145 23 23 LYS HA H 4.420 . . 146 23 23 LYS HB2 H 1.643 . . 147 23 23 LYS HB3 H 1.639 . . 148 23 23 LYS HG2 H 1.398 . . 149 23 23 LYS HG3 H 1.281 . . 150 23 23 LYS HD2 H 1.629 . . 151 23 23 LYS HD3 H 1.629 . . 152 23 23 LYS HE2 H 2.867 . . 153 23 23 LYS HE3 H 2.851 . . 154 23 23 LYS C C 176.385 . . 155 23 23 LYS CA C 56.975 . . 156 23 23 LYS CB C 34.150 . . 157 23 23 LYS CG C 25.704 . . 158 23 23 LYS CD C 28.850 . . 159 23 23 LYS CE C 41.955 . . 160 23 23 LYS N N 127.302 . . 161 24 24 ARG H H 7.735 . . 162 24 24 ARG HA H 4.468 . . 163 24 24 ARG HB2 H 1.961 . . 164 24 24 ARG HB3 H 1.795 . . 165 24 24 ARG HG2 H 1.398 . . 166 24 24 ARG HG3 H 1.269 . . 167 24 24 ARG HD2 H 3.230 . . 168 24 24 ARG HD3 H 3.091 . . 169 24 24 ARG C C 172.401 . . 170 24 24 ARG CA C 54.596 . . 171 24 24 ARG CB C 32.125 . . 172 24 24 ARG CG C 26.148 . . 173 24 24 ARG CD C 43.047 . . 174 24 24 ARG N N 114.443 . . 175 25 25 PHE H H 8.550 . . 176 25 25 PHE HA H 5.561 . . 177 25 25 PHE HB2 H 2.636 . . 178 25 25 PHE HB3 H 2.626 . . 179 25 25 PHE HD1 H 7.117 . . 180 25 25 PHE HD2 H 7.117 . . 181 25 25 PHE HE1 H 6.986 . . 182 25 25 PHE HE2 H 6.986 . . 183 25 25 PHE HZ H 6.877 . . 184 25 25 PHE C C 174.618 . . 185 25 25 PHE CA C 56.333 . . 186 25 25 PHE CB C 42.319 . . 187 25 25 PHE CD1 C 132.784 . . 188 25 25 PHE CD2 C 132.784 . . 189 25 25 PHE CE1 C 129.775 . . 190 25 25 PHE CE2 C 129.775 . . 191 25 25 PHE CZ C 128.473 . . 192 25 25 PHE N N 117.669 . . 193 26 26 GLN H H 8.926 . . 194 26 26 GLN HA H 4.576 . . 195 26 26 GLN HB2 H 1.836 . . 196 26 26 GLN HB3 H 1.700 . . 197 26 26 GLN HG2 H 2.238 . . 198 26 26 GLN HG3 H 2.181 . . 199 26 26 GLN HE21 H 6.836 . . 200 26 26 GLN HE22 H 7.498 . . 201 26 26 GLN C C 173.904 . . 202 26 26 GLN CA C 54.695 . . 203 26 26 GLN CB C 32.077 . . 204 26 26 GLN CG C 34.310 . . 205 26 26 GLN N N 121.215 . . 206 26 26 GLN NE2 N 111.851 . . 207 27 27 LEU H H 8.906 . . 208 27 27 LEU HA H 5.285 . . 209 27 27 LEU HB2 H 1.739 . . 210 27 27 LEU HB3 H 1.423 . . 211 27 27 LEU HG H 1.548 . . 212 27 27 LEU HD1 H 0.667 . . 213 27 27 LEU HD2 H 0.667 . . 214 27 27 LEU C C 177.098 . . 215 27 27 LEU CA C 53.512 . . 216 27 27 LEU CB C 44.048 . . 217 27 27 LEU CG C 27.667 . . 218 27 27 LEU CD1 C 24.209 . . 219 27 27 LEU CD2 C 24.209 . . 220 27 27 LEU N N 126.971 . . 221 28 28 SER H H 8.114 . . 222 28 28 SER HA H 4.866 . . 223 28 28 SER HB2 H 3.764 . . 224 28 28 SER HB3 H 3.764 . . 225 28 28 SER C C 173.811 . . 226 28 28 SER CA C 57.249 . . 227 28 28 SER CB C 65.161 . . 228 28 28 SER N N 114.562 . . 229 29 29 GLY H H 8.714 . . 230 29 29 GLY HA2 H 3.622 . . 231 29 29 GLY HA3 H 5.189 . . 232 29 29 GLY C C 173.548 . . 233 29 29 GLY CA C 45.235 . . 234 29 29 GLY N N 112.273 . . 235 30 30 ASN H H 9.436 . . 236 30 30 ASN HA H 4.536 . . 237 30 30 ASN HB2 H 2.943 . . 238 30 30 ASN HB3 H 2.161 . . 239 30 30 ASN HD21 H 7.684 . . 240 30 30 ASN HD22 H 7.684 . . 241 30 30 ASN C C 174.804 . . 242 30 30 ASN CA C 53.876 . . 243 30 30 ASN CB C 37.495 . . 244 30 30 ASN N N 114.106 . . 245 30 30 ASN ND2 N 113.960 . . 246 31 31 ARG H H 9.427 . . 247 31 31 ARG HA H 4.408 . . 248 31 31 ARG HB2 H 1.894 . . 249 31 31 ARG HB3 H 1.877 . . 250 31 31 ARG HG2 H 1.639 . . 251 31 31 ARG HG3 H 1.632 . . 252 31 31 ARG HD2 H 3.185 . . 253 31 31 ARG HD3 H 3.185 . . 254 31 31 ARG C C 177.656 . . 255 31 31 ARG CA C 57.066 . . 256 31 31 ARG CB C 32.689 . . 257 31 31 ARG CG C 28.759 . . 258 31 31 ARG CD C 43.138 . . 259 31 31 ARG N N 124.382 . . 260 32 32 GLN H H 10.333 . . 261 32 32 GLN HA H 3.804 . . 262 32 32 GLN HB2 H 1.614 . . 263 32 32 GLN HB3 H 1.403 . . 264 32 32 GLN HG2 H 1.973 . . 265 32 32 GLN HG3 H 1.953 . . 266 32 32 GLN C C 175.005 . . 267 32 32 GLN CA C 57.243 . . 268 32 32 GLN CB C 28.850 . . 269 32 32 GLN CG C 32.897 . . 270 32 32 GLN N N 122.307 . . 271 33 33 PHE H H 6.698 . . 272 33 33 PHE HA H 4.815 . . 273 33 33 PHE HB2 H 2.923 . . 274 33 33 PHE HB3 H 2.510 . . 275 33 33 PHE HD1 H 6.962 . . 276 33 33 PHE HD2 H 6.962 . . 277 33 33 PHE HE1 H 6.847 . . 278 33 33 PHE HE2 H 6.847 . . 279 33 33 PHE HZ H 7.054 . . 280 33 33 PHE C C 174.215 . . 281 33 33 PHE CA C 55.514 . . 282 33 33 PHE CB C 43.006 . . 283 33 33 PHE CD1 C 132.275 . . 284 33 33 PHE CD2 C 132.275 . . 285 33 33 PHE CE1 C 131.002 . . 286 33 33 PHE CE2 C 131.002 . . 287 33 33 PHE CZ C 129.658 . . 288 33 33 PHE N N 110.633 . . 289 34 34 ASP H H 8.477 . . 290 34 34 ASP HA H 4.547 . . 291 34 34 ASP HB2 H 3.064 . . 292 34 34 ASP HB3 H 2.750 . . 293 34 34 ASP C C 175.253 . . 294 34 34 ASP CA C 52.684 . . 295 34 34 ASP CB C 42.276 . . 296 34 34 ASP N N 120.588 . . 297 35 35 ASP H H 8.507 . . 298 35 35 ASP HA H 4.022 . . 299 35 35 ASP HB2 H 2.736 . . 300 35 35 ASP HB3 H 2.647 . . 301 35 35 ASP C C 177.826 . . 302 35 35 ASP CA C 57.607 . . 303 35 35 ASP CB C 39.771 . . 304 35 35 ASP N N 118.353 . . 305 36 36 ARG H H 8.111 . . 306 36 36 ARG HA H 3.873 . . 307 36 36 ARG HB2 H 1.953 . . 308 36 36 ARG HB3 H 1.864 . . 309 36 36 ARG HG2 H 1.761 . . 310 36 36 ARG HG3 H 1.636 . . 311 36 36 ARG HD2 H 3.253 . . 312 36 36 ARG HD3 H 3.249 . . 313 36 36 ARG C C 179.206 . . 314 36 36 ARG CA C 59.610 . . 315 36 36 ARG CB C 29.422 . . 316 36 36 ARG CG C 27.121 . . 317 36 36 ARG CD C 43.246 . . 318 36 36 ARG N N 117.028 . . 319 37 37 ARG H H 7.826 . . 320 37 37 ARG HA H 4.020 . . 321 37 37 ARG HB2 H 2.036 . . 322 37 37 ARG HB3 H 1.916 . . 323 37 37 ARG HG2 H 1.755 . . 324 37 37 ARG HG3 H 1.361 . . 325 37 37 ARG HD2 H 3.324 . . 326 37 37 ARG HD3 H 3.264 . . 327 37 37 ARG C C 177.950 . . 328 37 37 ARG CA C 57.698 . . 329 37 37 ARG CB C 30.124 . . 330 37 37 ARG CG C 26.939 . . 331 37 37 ARG CD C 43.138 . . 332 37 37 ARG N N 119.265 . . 333 38 38 LEU H H 7.365 . . 334 38 38 LEU HA H 3.819 . . 335 38 38 LEU HB2 H 1.749 . . 336 38 38 LEU HB3 H 1.048 . . 337 38 38 LEU HG H 1.736 . . 338 38 38 LEU HD1 H 0.395 . . 339 38 38 LEU HD2 H 1.051 . . 340 38 38 LEU C C 179.067 . . 341 38 38 LEU CA C 56.333 . . 342 38 38 LEU CB C 42.046 . . 343 38 38 LEU CG C 26.666 . . 344 38 38 LEU CD1 C 22.571 . . 345 38 38 LEU CD2 C 26.679 . . 346 38 38 LEU N N 115.462 . . 347 39 39 LEU H H 9.081 . . 348 39 39 LEU HA H 3.823 . . 349 39 39 LEU HB2 H 1.864 . . 350 39 39 LEU HB3 H 1.409 . . 351 39 39 LEU HG H 1.840 . . 352 39 39 LEU HD1 H 1.835 . . 353 39 39 LEU HD2 H 0.954 . . 354 39 39 LEU C C 181.051 . . 355 39 39 LEU CA C 57.607 . . 356 39 39 LEU CB C 41.089 . . 357 39 39 LEU CG C 27.212 . . 358 39 39 LEU CD1 C 27.121 . . 359 39 39 LEU CD2 C 25.574 . . 360 39 39 LEU N N 117.922 . . 361 40 40 ALA H H 7.266 . . 362 40 40 ALA HA H 4.077 . . 363 40 40 ALA HB H 1.417 . . 364 40 40 ALA C C 180.059 . . 365 40 40 ALA CA C 54.514 . . 366 40 40 ALA CB C 17.716 . . 367 40 40 ALA N N 121.136 . . 368 41 41 LEU H H 7.215 . . 369 41 41 LEU HA H 4.128 . . 370 41 41 LEU HB2 H 1.869 . . 371 41 41 LEU HB3 H 1.251 . . 372 41 41 LEU HG H 1.525 . . 373 41 41 LEU HD1 H 0.667 . . 374 41 41 LEU HD2 H 0.422 . . 375 41 41 LEU C C 177.966 . . 376 41 41 LEU CA C 55.971 . . 377 41 41 LEU CB C 42.093 . . 378 41 41 LEU CG C 25.938 . . 379 41 41 LEU CD1 C 22.025 . . 380 41 41 LEU CD2 C 25.938 . . 381 41 41 LEU N N 115.253 . . 382 42 42 LEU H H 7.392 . . 383 42 42 LEU HA H 4.298 . . 384 42 42 LEU HB2 H 1.477 . . 385 42 42 LEU HB3 H 1.478 . . 386 42 42 LEU HG H 1.350 . . 387 42 42 LEU HD1 H 0.370 . . 388 42 42 LEU HD2 H -0.006 . . 389 42 42 LEU C C 177.842 . . 390 42 42 LEU CA C 53.232 . . 391 42 42 LEU CB C 41.955 . . 392 42 42 LEU CG C 26.302 . . 393 42 42 LEU CD1 C 22.844 . . 394 42 42 LEU CD2 C 24.664 . . 395 42 42 LEU N N 116.365 . . 396 43 43 HIS H H 7.012 . . 397 43 43 HIS HA H 4.279 . . 398 43 43 HIS HB2 H 3.309 . . 399 43 43 HIS HB3 H 3.232 . . 400 43 43 HIS HD2 H 7.128 . . 401 43 43 HIS C C 174.494 . . 402 43 43 HIS CA C 59.428 . . 403 43 43 HIS CB C 31.216 . . 404 43 43 HIS CD2 C 120.375 . . 405 43 43 HIS N N 117.222 . . 406 44 44 ASP H H 9.235 . . 407 44 44 ASP HA H 4.338 . . 408 44 44 ASP HB2 H 2.607 . . 409 44 44 ASP HB3 H 2.299 . . 410 44 44 ASP C C 176.385 . . 411 44 44 ASP CA C 53.785 . . 412 44 44 ASP CB C 38.989 . . 413 44 44 ASP N N 116.296 . . 414 45 45 LEU H H 7.866 . . 415 45 45 LEU HA H 4.212 . . 416 45 45 LEU HB2 H 1.396 . . 417 45 45 LEU HB3 H 2.120 . . 418 45 45 LEU HG H 1.866 . . 419 45 45 LEU HD1 H 0.900 . . 420 45 45 LEU HD2 H 0.757 . . 421 45 45 LEU C C 173.563 . . 422 45 45 LEU CA C 57.881 . . 423 45 45 LEU CB C 41.955 . . 424 45 45 LEU CG C 26.245 . . 425 45 45 LEU CD1 C 24.178 . . 426 45 45 LEU CD2 C 25.300 . . 427 45 45 LEU N N 119.937 . . 428 46 46 PRO HA H 3.992 . . 429 46 46 PRO HB2 H 2.310 . . 430 46 46 PRO HB3 H 2.102 . . 431 46 46 PRO HG2 H 2.102 . . 432 46 46 PRO HG3 H 1.785 . . 433 46 46 PRO HD2 H 4.289 . . 434 46 46 PRO HD3 H 3.586 . . 435 46 46 PRO C C 177.160 . . 436 46 46 PRO CA C 65.036 . . 437 46 46 PRO CB C 29.032 . . 438 46 46 PRO CG C 30.761 . . 439 46 46 PRO CD C 50.480 . . 440 47 47 GLY H H 9.411 . . 441 47 47 GLY HA2 H 4.378 . . 442 47 47 GLY HA3 H 3.538 . . 443 47 47 GLY C C 173.827 . . 444 47 47 GLY CA C 44.685 . . 445 47 47 GLY N N 111.431 . . 446 48 48 GLN H H 7.871 . . 447 48 48 GLN HA H 4.507 . . 448 48 48 GLN HB2 H 2.148 . . 449 48 48 GLN HB3 H 2.020 . . 450 48 48 GLN HG2 H 2.396 . . 451 48 48 GLN HG3 H 2.240 . . 452 48 48 GLN C C 174.525 . . 453 48 48 GLN CA C 54.695 . . 454 48 48 GLN CB C 31.034 . . 455 48 48 GLN CG C 34.401 . . 456 48 48 GLN N N 117.897 . . 457 49 49 GLU H H 8.369 . . 458 49 49 GLU HA H 4.815 . . 459 49 49 GLU HB2 H 1.914 . . 460 49 49 GLU HB3 H 1.914 . . 461 49 49 GLU HG2 H 2.211 . . 462 49 49 GLU HG3 H 2.211 . . 463 49 49 GLU C C 175.672 . . 464 49 49 GLU CA C 55.423 . . 465 49 49 GLU CB C 30.224 . . 466 49 49 GLU CG C 37.062 . . 467 49 49 GLU CD C 27.252 . . 468 49 49 GLU N N 120.443 . . 469 50 50 LEU H H 8.663 . . 470 50 50 LEU HA H 5.010 . . 471 50 50 LEU HB2 H 1.536 . . 472 50 50 LEU HB3 H 1.536 . . 473 50 50 LEU HG H 1.632 . . 474 50 50 LEU HD1 H 0.815 . . 475 50 50 LEU HD2 H 0.898 . . 476 50 50 LEU C C 176.338 . . 477 50 50 LEU CA C 53.232 . . 478 50 50 LEU CB C 45.413 . . 479 50 50 LEU CG C 26.757 . . 480 50 50 LEU CD1 C 23.936 . . 481 50 50 LEU CD2 C 26.484 . . 482 50 50 LEU N N 125.608 . . 483 51 51 ASN H H 8.897 . . 484 51 51 ASN HA H 5.183 . . 485 51 51 ASN HB2 H 3.299 . . 486 51 51 ASN HB3 H 2.666 . . 487 51 51 ASN HD21 H 6.966 . . 488 51 51 ASN HD22 H 7.555 . . 489 51 51 ASN C C 176.013 . . 490 51 51 ASN CA C 50.600 . . 491 51 51 ASN CB C 39.407 . . 492 51 51 ASN N N 118.769 . . 493 51 51 ASN ND2 N 111.851 . . 494 52 52 LEU H H 8.585 . . 495 52 52 LEU HA H 4.041 . . 496 52 52 LEU HB2 H 1.785 . . 497 52 52 LEU HB3 H 1.785 . . 498 52 52 LEU HG H 1.765 . . 499 52 52 LEU HD1 H 0.984 . . 500 52 52 LEU HD2 H 1.765 . . 501 52 52 LEU C C 179.036 . . 502 52 52 LEU CA C 58.609 . . 503 52 52 LEU CB C 41.773 . . 504 52 52 LEU CG C 27.121 . . 505 52 52 LEU CD1 C 24.118 . . 506 52 52 LEU CD2 C 27.212 . . 507 52 52 LEU N N 118.818 . . 508 53 53 SER H H 8.385 . . 509 53 53 SER HA H 4.358 . . 510 53 53 SER HB2 H 4.041 . . 511 53 53 SER HB3 H 4.041 . . 512 53 53 SER C C 178.307 . . 513 53 53 SER CA C 62.270 . . 514 53 53 SER CB C 62.340 . . 515 53 53 SER N N 115.007 . . 516 54 54 GLN H H 8.478 . . 517 54 54 GLN HA H 4.219 . . 518 54 54 GLN HB2 H 2.547 . . 519 54 54 GLN HB3 H 2.003 . . 520 54 54 GLN HG2 H 2.676 . . 521 54 54 GLN HG3 H 2.438 . . 522 54 54 GLN C C 179.361 . . 523 54 54 GLN CA C 58.618 . . 524 54 54 GLN CB C 29.942 . . 525 54 54 GLN CG C 34.856 . . 526 54 54 GLN N N 122.316 . . 527 55 55 LEU H H 8.354 . . 528 55 55 LEU HA H 4.209 . . 529 55 55 LEU HB2 H 2.118 . . 530 55 55 LEU HB3 H 1.401 . . 531 55 55 LEU HG H 1.870 . . 532 55 55 LEU HD1 H 0.905 . . 533 55 55 LEU HD2 H 0.756 . . 534 55 55 LEU C C 178.989 . . 535 55 55 LEU CA C 57.972 . . 536 55 55 LEU CB C 41.910 . . 537 55 55 LEU CG C 26.273 . . 538 55 55 LEU CD1 C 24.202 . . 539 55 55 LEU CD2 C 25.295 . . 540 55 55 LEU N N 122.348 . . 541 56 56 HIS H H 8.592 . . 542 56 56 HIS HA H 4.358 . . 543 56 56 HIS HB2 H 3.299 . . 544 56 56 HIS HB3 H 3.224 . . 545 56 56 HIS HD2 H 7.049 . . 546 56 56 HIS C C 179.671 . . 547 56 56 HIS CA C 60.757 . . 548 56 56 HIS CB C 30.670 . . 549 56 56 HIS CG C 60.973 . . 550 56 56 HIS CD2 C 119.309 . . 551 56 56 HIS N N 119.481 . . 552 57 57 ALA H H 8.091 . . 553 57 57 ALA HA H 4.289 . . 554 57 57 ALA HB H 1.609 . . 555 57 57 ALA C C 179.919 . . 556 57 57 ALA CA C 54.877 . . 557 57 57 ALA CB C 17.716 . . 558 57 57 ALA N N 122.582 . . 559 58 58 ALA H H 7.835 . . 560 58 58 ALA HA H 3.812 . . 561 58 58 ALA HB H 1.367 . . 562 58 58 ALA C C 178.570 . . 563 58 58 ALA CA C 55.149 . . 564 58 58 ALA CB C 17.677 . . 565 58 58 ALA N N 122.641 . . 566 59 59 ALA H H 7.390 . . 567 59 59 ALA HA H 3.802 . . 568 59 59 ALA HB H 1.360 . . 569 59 59 ALA C C 179.360 . . 570 59 59 ALA CA C 55.149 . . 571 59 59 ALA CB C 17.509 . . 572 59 59 ALA N N 117.349 . . 573 60 60 ALA H H 7.944 . . 574 60 60 ALA HA H 4.279 . . 575 60 60 ALA HB H 1.596 . . 576 60 60 ALA C C 179.315 . . 577 60 60 ALA CA C 54.644 . . 578 60 60 ALA CB C 17.625 . . 579 60 60 ALA N N 119.393 . . 580 61 61 ARG H H 7.739 . . 581 61 61 ARG HA H 4.229 . . 582 61 61 ARG HB2 H 2.037 . . 583 61 61 ARG HB3 H 1.710 . . 584 61 61 ARG HG2 H 2.151 . . 585 61 61 ARG HG3 H 1.779 . . 586 61 61 ARG HD2 H 3.195 . . 587 61 61 ARG HD3 H 2.878 . . 588 61 61 ARG C C 180.214 . . 589 61 61 ARG CA C 59.519 . . 590 61 61 ARG CB C 31.216 . . 591 61 61 ARG CG C 26.484 . . 592 61 61 ARG CD C 44.776 . . 593 61 61 ARG N N 116.621 . . 594 62 62 ILE H H 7.315 . . 595 62 62 ILE HA H 3.742 . . 596 62 62 ILE HB H 2.181 . . 597 62 62 ILE HG12 H 1.439 . . 598 62 62 ILE HG13 H 1.330 . . 599 62 62 ILE HG2 H 1.003 . . 600 62 62 ILE HD1 H 0.667 . . 601 62 62 ILE C C 178.214 . . 602 62 62 ILE CA C 63.705 . . 603 62 62 ILE CB C 36.221 . . 604 62 62 ILE CG1 C 28.577 . . 605 62 62 ILE CG2 C 18.930 . . 606 62 62 ILE CD1 C 12.560 . . 607 62 62 ILE N N 117.642 . . 608 63 63 GLY H H 7.862 . . 609 63 63 GLY HA2 H 3.643 . . 610 63 63 GLY HA3 H 4.318 . . 611 63 63 GLY C C 176.152 . . 612 63 63 GLY CA C 47.975 . . 613 63 63 GLY N N 107.326 . . 614 64 64 ASP H H 8.899 . . 615 64 64 ASP HA H 4.447 . . 616 64 64 ASP HB2 H 2.844 . . 617 64 64 ASP HB3 H 2.735 . . 618 64 64 ASP C C 178.338 . . 619 64 64 ASP CA C 57.516 . . 620 64 64 ASP CB C 40.135 . . 621 64 64 ASP N N 121.729 . . 622 65 65 PHE H H 7.662 . . 623 65 65 PHE HA H 4.259 . . 624 65 65 PHE HB2 H 3.217 . . 625 65 65 PHE HB3 H 3.165 . . 626 65 65 PHE HD1 H 6.704 . . 627 65 65 PHE HD2 H 6.704 . . 628 65 65 PHE HE1 H 5.986 . . 629 65 65 PHE HE2 H 5.986 . . 630 65 65 PHE HZ H 6.502 . . 631 65 65 PHE C C 176.989 . . 632 65 65 PHE CA C 61.357 . . 633 65 65 PHE CB C 39.589 . . 634 65 65 PHE CD1 C 132.002 . . 635 65 65 PHE CD2 C 131.002 . . 636 65 65 PHE CE1 C 130.533 . . 637 65 65 PHE CE2 C 130.533 . . 638 65 65 PHE CZ C 128.426 . . 639 65 65 PHE N N 122.347 . . 640 66 66 TYR H H 8.105 . . 641 66 66 TYR HA H 3.752 . . 642 66 66 TYR HB2 H 3.220 . . 643 66 66 TYR HB3 H 3.235 . . 644 66 66 TYR HD1 H 7.300 . . 645 66 66 TYR HD2 H 7.300 . . 646 66 66 TYR HE1 H 6.630 . . 647 66 66 TYR HE2 H 6.630 . . 648 66 66 TYR C C 179.253 . . 649 66 66 TYR CA C 63.822 . . 650 66 66 TYR CB C 38.532 . . 651 66 66 TYR CD1 C 132.963 . . 652 66 66 TYR CD2 C 132.963 . . 653 66 66 TYR CE1 C 118.800 . . 654 66 66 TYR CE2 C 118.800 . . 655 66 66 TYR N N 117.664 . . 656 67 67 GLN H H 8.263 . . 657 67 67 GLN HA H 3.752 . . 658 67 67 GLN HB2 H 2.301 . . 659 67 67 GLN HB3 H 2.272 . . 660 67 67 GLN HG2 H 2.656 . . 661 67 67 GLN HG3 H 2.557 . . 662 67 67 GLN C C 180.322 . . 663 67 67 GLN CA C 59.714 . . 664 67 67 GLN CB C 27.759 . . 665 67 67 GLN CG C 34.037 . . 666 67 67 GLN N N 117.372 . . 667 68 68 GLU H H 8.525 . . 668 68 68 GLU HA H 4.130 . . 669 68 68 GLU HB2 H 1.874 . . 670 68 68 GLU HB3 H 1.251 . . 671 68 68 GLU HG2 H 0.668 . . 672 68 68 GLU HG3 H 0.668 . . 673 68 68 GLU C C 178.400 . . 674 68 68 GLU CA C 56.062 . . 675 68 68 GLU CB C 41.955 . . 676 68 68 GLU CG C 21.934 . . 677 68 68 GLU N N 122.805 . . 678 69 69 LYS H H 7.413 . . 679 69 69 LYS HA H 4.223 . . 680 69 69 LYS HB2 H 2.212 . . 681 69 69 LYS HB3 H 1.854 . . 682 69 69 LYS HG2 H 0.851 . . 683 69 69 LYS HG3 H 0.652 . . 684 69 69 LYS HD2 H 1.367 . . 685 69 69 LYS HD3 H 1.367 . . 686 69 69 LYS HE2 H 2.768 . . 687 69 69 LYS HE3 H 2.460 . . 688 69 69 LYS C C 176.090 . . 689 69 69 LYS CA C 54.692 . . 690 69 69 LYS CB C 31.685 . . 691 69 69 LYS CG C 23.572 . . 692 69 69 LYS CD C 27.576 . . 693 69 69 LYS CE C 42.410 . . 694 69 69 LYS N N 116.254 . . 695 70 70 GLY H H 7.770 . . 696 70 70 GLY HA2 H 3.613 . . 697 70 70 GLY HA3 H 4.209 . . 698 70 70 GLY C C 174.602 . . 699 70 70 GLY CA C 45.197 . . 700 70 70 GLY N N 105.876 . . 701 71 71 TYR H H 8.387 . . 702 71 71 TYR HA H 4.795 . . 703 71 71 TYR HB2 H 3.414 . . 704 71 71 TYR HB3 H 3.196 . . 705 71 71 TYR HD1 H 7.278 . . 706 71 71 TYR HD2 H 7.278 . . 707 71 71 TYR HE1 H 6.825 . . 708 71 71 TYR HE2 H 6.825 . . 709 71 71 TYR C C 177.082 . . 710 71 71 TYR CA C 57.431 . . 711 71 71 TYR CB C 36.524 . . 712 71 71 TYR CD1 C 132.874 . . 713 71 71 TYR CD2 C 132.874 . . 714 71 71 TYR CE1 C 118.000 . . 715 71 71 TYR CE2 C 118.000 . . 716 71 71 TYR N N 124.341 . . 717 72 72 VAL H H 7.239 . . 718 72 72 VAL HA H 4.010 . . 719 72 72 VAL HB H 2.369 . . 720 72 72 VAL HG1 H 0.984 . . 721 72 72 VAL HG2 H 1.042 . . 722 72 72 VAL C C 176.989 . . 723 72 72 VAL CA C 64.251 . . 724 72 72 VAL CB C 31.440 . . 725 72 72 VAL CG1 C 19.113 . . 726 72 72 VAL CG2 C 21.661 . . 727 72 72 VAL N N 113.636 . . 728 73 73 LEU H H 8.765 . . 729 73 73 LEU HA H 4.487 . . 730 73 73 LEU HB2 H 1.864 . . 731 73 73 LEU HB3 H 1.665 . . 732 73 73 LEU HG H 1.676 . . 733 73 73 LEU HD1 H 0.885 . . 734 73 73 LEU HD2 H 0.984 . . 735 73 73 LEU C C 176.927 . . 736 73 73 LEU CA C 54.474 . . 737 73 73 LEU CB C 41.819 . . 738 73 73 LEU CG C 27.501 . . 739 73 73 LEU CD1 C 22.389 . . 740 73 73 LEU CD2 C 25.119 . . 741 73 73 LEU N N 120.170 . . 742 74 74 ALA H H 7.322 . . 743 74 74 ALA HA H 4.537 . . 744 74 74 ALA HB H 1.268 . . 745 74 74 ALA C C 177.516 . . 746 74 74 ALA CA C 52.329 . . 747 74 74 ALA CB C 21.065 . . 748 74 74 ALA N N 122.084 . . 749 75 75 ARG H H 8.521 . . 750 75 75 ARG HA H 4.606 . . 751 75 75 ARG HB2 H 1.808 . . 752 75 75 ARG HB3 H 1.775 . . 753 75 75 ARG HG2 H 1.657 . . 754 75 75 ARG HG3 H 1.597 . . 755 75 75 ARG HD2 H 3.250 . . 756 75 75 ARG HD3 H 3.131 . . 757 75 75 ARG C C 173.036 . . 758 75 75 ARG CA C 54.604 . . 759 75 75 ARG CB C 34.037 . . 760 75 75 ARG CG C 26.848 . . 761 75 75 ARG CD C 43.411 . . 762 75 75 ARG N N 118.061 . . 763 76 76 ALA H H 8.553 . . 764 76 76 ALA HA H 5.533 . . 765 76 76 ALA HB H 1.208 . . 766 76 76 ALA C C 176.028 . . 767 76 76 ALA CA C 50.219 . . 768 76 76 ALA CB C 22.464 . . 769 76 76 ALA N N 122.847 . . 770 77 77 PHE H H 9.079 . . 771 77 77 PHE HA H 4.922 . . 772 77 77 PHE HB2 H 3.097 . . 773 77 77 PHE HB3 H 3.027 . . 774 77 77 PHE HD1 H 6.837 . . 775 77 77 PHE HD2 H 6.837 . . 776 77 77 PHE HE1 H 7.161 . . 777 77 77 PHE HE2 H 7.161 . . 778 77 77 PHE HZ H 7.251 . . 779 77 77 PHE C C 172.091 . . 780 77 77 PHE CA C 55.697 . . 781 77 77 PHE CB C 41.637 . . 782 77 77 PHE CD1 C 132.204 . . 783 77 77 PHE CD2 C 132.204 . . 784 77 77 PHE CE1 C 131.019 . . 785 77 77 PHE CE2 C 131.019 . . 786 77 77 PHE CZ C 130.011 . . 787 77 77 PHE N N 117.410 . . 788 78 78 LEU H H 9.031 . . 789 78 78 LEU HA H 5.023 . . 790 78 78 LEU HB2 H 1.825 . . 791 78 78 LEU HB3 H 1.256 . . 792 78 78 LEU HG H 1.462 . . 793 78 78 LEU HD1 H 0.558 . . 794 78 78 LEU HD2 H 0.726 . . 795 78 78 LEU C C 174.494 . . 796 78 78 LEU CA C 51.328 . . 797 78 78 LEU CB C 42.774 . . 798 78 78 LEU CG C 27.303 . . 799 78 78 LEU CD1 C 25.665 . . 800 78 78 LEU CD2 C 25.847 . . 801 78 78 LEU N N 123.541 . . 802 79 79 PRO HA H 4.661 . . 803 79 79 PRO HB2 H 2.280 . . 804 79 79 PRO HB3 H 2.072 . . 805 79 79 PRO HG2 H 1.845 . . 806 79 79 PRO HG3 H 1.706 . . 807 79 79 PRO HD2 H 4.101 . . 808 79 79 PRO HD3 H 3.537 . . 809 79 79 PRO C C 176.239 . . 810 79 79 PRO CA C 62.067 . . 811 79 79 PRO CB C 32.672 . . 812 79 79 PRO CG C 26.757 . . 813 79 79 PRO CD C 50.600 . . 814 80 80 ALA H H 8.488 . . 815 80 80 ALA HA H 4.379 . . 816 80 80 ALA HB H 1.383 . . 817 80 80 ALA C C 177.807 . . 818 80 80 ALA CA C 53.291 . . 819 80 80 ALA CB C 17.692 . . 820 80 80 ALA N N 124.122 . . 821 81 81 GLN H H 8.157 . . 822 81 81 GLN HA H 5.234 . . 823 81 81 GLN HB2 H 1.743 . . 824 81 81 GLN HB3 H 1.608 . . 825 81 81 GLN HG2 H 1.527 . . 826 81 81 GLN HG3 H 1.347 . . 827 81 81 GLN C C 173.284 . . 828 81 81 GLN CA C 55.332 . . 829 81 81 GLN CB C 31.580 . . 830 81 81 GLN CG C 28.486 . . 831 81 81 GLN N N 118.018 . . 832 83 83 ILE HA H 4.121 . . 833 83 83 ILE HB H 1.835 . . 834 83 83 ILE HG12 H 1.549 . . 835 83 83 ILE HG13 H 1.548 . . 836 83 83 ILE HG2 H 0.734 . . 837 83 83 ILE HD1 H 0.766 . . 838 83 83 ILE C C 175.873 . . 839 83 83 ILE CA C 62.249 . . 840 83 83 ILE CB C 37.495 . . 841 83 83 ILE CG1 C 27.849 . . 842 83 83 ILE CG2 C 16.928 . . 843 83 83 ILE CD1 C 13.925 . . 844 84 84 GLN H H 8.679 . . 845 84 84 GLN HA H 4.111 . . 846 84 84 GLN HB2 H 1.835 . . 847 84 84 GLN HB3 H 1.835 . . 848 84 84 GLN HG2 H 2.042 . . 849 84 84 GLN HG3 H 2.042 . . 850 84 84 GLN HE21 H 7.826 . . 851 84 84 GLN HE22 H 8.155 . . 852 84 84 GLN C C 176.028 . . 853 84 84 GLN CA C 61.521 . . 854 84 84 GLN CB C 37.464 . . 855 84 84 GLN CG C 32.399 . . 856 84 84 GLN N N 126.522 . . 857 84 84 GLN NE2 N 111.641 . . 858 85 85 ASP HA H 4.488 . . 859 85 85 ASP HB2 H 2.805 . . 860 85 85 ASP HB3 H 2.669 . . 861 85 85 ASP C C 176.709 . . 862 85 85 ASP CA C 54.513 . . 863 85 85 ASP CB C 40.643 . . 864 86 86 GLY H H 8.310 . . 865 86 86 GLY HA2 H 4.000 . . 866 86 86 GLY HA3 H 3.633 . . 867 86 86 GLY C C 174.308 . . 868 86 86 GLY CA C 46.323 . . 869 86 86 GLY N N 104.397 . . 870 87 87 THR H H 7.877 . . 871 87 87 THR HA H 4.670 . . 872 87 87 THR HB H 4.249 . . 873 87 87 THR HG2 H 0.950 . . 874 87 87 THR C C 172.943 . . 875 87 87 THR CA C 61.905 . . 876 87 87 THR CB C 68.779 . . 877 87 87 THR CG2 C 21.366 . . 878 87 87 THR N N 119.045 . . 879 88 88 VAL H H 8.241 . . 880 88 88 VAL HA H 4.110 . . 881 88 88 VAL HB H 1.752 . . 882 88 88 VAL HG1 H 0.677 . . 883 88 88 VAL HG2 H 0.897 . . 884 88 88 VAL C C 174.463 . . 885 88 88 VAL CA C 61.157 . . 886 88 88 VAL CB C 33.237 . . 887 88 88 VAL CG1 C 21.908 . . 888 88 88 VAL CG2 C 21.862 . . 889 88 88 VAL N N 127.859 . . 890 89 89 ARG H H 9.541 . . 891 89 89 ARG HA H 5.234 . . 892 89 89 ARG HB2 H 1.745 . . 893 89 89 ARG HB3 H 1.607 . . 894 89 89 ARG HG2 H 1.526 . . 895 89 89 ARG HG3 H 1.348 . . 896 89 89 ARG HD2 H 3.173 . . 897 89 89 ARG HD3 H 3.114 . . 898 89 89 ARG C C 175.470 . . 899 89 89 ARG CA C 55.357 . . 900 89 89 ARG CB C 31.594 . . 901 89 89 ARG CG C 28.486 . . 902 89 89 ARG CD C 43.411 . . 903 89 89 ARG N N 129.825 . . 904 90 90 ILE H H 8.641 . . 905 90 90 ILE HA H 4.299 . . 906 90 90 ILE HB H 1.563 . . 907 90 90 ILE HG12 H 1.620 . . 908 90 90 ILE HG13 H 0.895 . . 909 90 90 ILE HG2 H 0.716 . . 910 90 90 ILE HD1 H 0.528 . . 911 90 90 ILE C C 174.106 . . 912 90 90 ILE CA C 60.444 . . 913 90 90 ILE CB C 41.390 . . 914 90 90 ILE CG1 C 28.122 . . 915 90 90 ILE CG2 C 16.837 . . 916 90 90 ILE CD1 C 13.743 . . 917 90 90 ILE N N 123.428 . . 918 91 91 GLU H H 8.388 . . 919 91 91 GLU HA H 4.903 . . 920 91 91 GLU HB2 H 1.329 . . 921 91 91 GLU HB3 H 1.119 . . 922 91 91 GLU HG2 H 1.934 . . 923 91 91 GLU HG3 H 1.940 . . 924 91 91 GLU C C 174.246 . . 925 91 91 GLU CA C 54.422 . . 926 91 91 GLU CB C 32.035 . . 927 91 91 GLU CG C 36.312 . . 928 91 91 GLU N N 126.760 . . 929 92 92 VAL H H 8.790 . . 930 92 92 VAL HA H 4.385 . . 931 92 92 VAL HB H 1.805 . . 932 92 92 VAL HG1 H 0.578 . . 933 92 92 VAL HG2 H 0.786 . . 934 92 92 VAL C C 174.835 . . 935 92 92 VAL CA C 61.066 . . 936 92 92 VAL CB C 33.946 . . 937 92 92 VAL CG1 C 20.546 . . 938 92 92 VAL CG2 C 21.733 . . 939 92 92 VAL N N 122.222 . . 940 93 93 LEU H H 8.980 . . 941 93 93 LEU HA H 4.812 . . 942 93 93 LEU HB2 H 1.695 . . 943 93 93 LEU HB3 H 1.637 . . 944 93 93 LEU HG H 1.676 . . 945 93 93 LEU HD1 H 0.984 . . 946 93 93 LEU HD2 H 0.988 . . 947 93 93 LEU C C 176.540 . . 948 93 93 LEU CA C 53.148 . . 949 93 93 LEU CB C 43.229 . . 950 93 93 LEU CG C 27.178 . . 951 93 93 LEU CD1 C 24.421 . . 952 93 93 LEU CD2 C 25.080 . . 953 93 93 LEU N N 128.617 . . 954 94 94 GLU H H 8.930 . . 955 94 94 GLU HA H 3.821 . . 956 94 94 GLU HB2 H 2.112 . . 957 94 94 GLU HB3 H 2.013 . . 958 94 94 GLU HG2 H 2.547 . . 959 94 94 GLU HG3 H 2.013 . . 960 94 94 GLU C C 175.408 . . 961 94 94 GLU CA C 57.797 . . 962 94 94 GLU CB C 29.676 . . 963 94 94 GLU CG C 38.223 . . 964 94 94 GLU N N 123.476 . . 965 95 95 GLY H H 7.543 . . 966 95 95 GLY HA2 H 3.753 . . 967 95 95 GLY HA3 H 3.636 . . 968 95 95 GLY C C 178.369 . . 969 95 95 GLY CA C 46.234 . . 970 95 95 GLY N N 111.698 . . stop_ save_