data_18977 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of Tyrosine Phosphatase Related to Biofilm formation A (TpbA) from Pseudomonas Aeruginosa bound to phosphate ; _BMRB_accession_number 18977 _BMRB_flat_file_name bmr18977.str _Entry_type original _Submission_date 2013-01-26 _Accession_date 2013-01-26 _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 Koveal Dorothy . . 2 Peti Wolfgang . . 3 Page Rebecca . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "13C chemical shifts" 298 "15N chemical shifts" 166 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18228 'TpbA, Ligand-free' stop_ _Original_release_date 2014-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and sidechain (1)H, (15)N and (13)C assignments of Tyrosine Phosphatase related to Biofilm formation A (TpbA) of Pseudomonas aeruginosa.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22392344 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koveal Dorothy . . 2 Jayasundera Thusitha B. . 3 Wood Thomas K. . 4 Peti Wolfgang . . 5 Page Rebecca . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 57 _Page_last 59 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Phosphate-bound TpbA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TpbA $TpbA entity_PO4 $entity_PO4 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_TpbA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TpbA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 193 _Mol_residue_sequence ; GHMAETAAPRSPAWAQAVDP SINLYRMSPTLYRSALPNAQ SVALLQRLQVKTVVSFIKDD DRAWLGQAPVRVVSLPTHAD RVDDAEVLSVLRQLQAAERE GPVLMHCKHGNNRTGLFAAM YRIVVQGWDKQAALEEMQRG GFGDEDDMRDASAYVRGADV DGLRLAMANGECSPSRFALC HVREWMAQALDRP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 ALA 5 5 GLU 6 6 THR 7 7 ALA 8 8 ALA 9 9 PRO 10 10 ARG 11 11 SER 12 12 PRO 13 13 ALA 14 14 TRP 15 15 ALA 16 16 GLN 17 17 ALA 18 18 VAL 19 19 ASP 20 20 PRO 21 21 SER 22 22 ILE 23 23 ASN 24 24 LEU 25 25 TYR 26 26 ARG 27 27 MET 28 28 SER 29 29 PRO 30 30 THR 31 31 LEU 32 32 TYR 33 33 ARG 34 34 SER 35 35 ALA 36 36 LEU 37 37 PRO 38 38 ASN 39 39 ALA 40 40 GLN 41 41 SER 42 42 VAL 43 43 ALA 44 44 LEU 45 45 LEU 46 46 GLN 47 47 ARG 48 48 LEU 49 49 GLN 50 50 VAL 51 51 LYS 52 52 THR 53 53 VAL 54 54 VAL 55 55 SER 56 56 PHE 57 57 ILE 58 58 LYS 59 59 ASP 60 60 ASP 61 61 ASP 62 62 ARG 63 63 ALA 64 64 TRP 65 65 LEU 66 66 GLY 67 67 GLN 68 68 ALA 69 69 PRO 70 70 VAL 71 71 ARG 72 72 VAL 73 73 VAL 74 74 SER 75 75 LEU 76 76 PRO 77 77 THR 78 78 HIS 79 79 ALA 80 80 ASP 81 81 ARG 82 82 VAL 83 83 ASP 84 84 ASP 85 85 ALA 86 86 GLU 87 87 VAL 88 88 LEU 89 89 SER 90 90 VAL 91 91 LEU 92 92 ARG 93 93 GLN 94 94 LEU 95 95 GLN 96 96 ALA 97 97 ALA 98 98 GLU 99 99 ARG 100 100 GLU 101 101 GLY 102 102 PRO 103 103 VAL 104 104 LEU 105 105 MET 106 106 HIS 107 107 CYS 108 108 LYS 109 109 HIS 110 110 GLY 111 111 ASN 112 112 ASN 113 113 ARG 114 114 THR 115 115 GLY 116 116 LEU 117 117 PHE 118 118 ALA 119 119 ALA 120 120 MET 121 121 TYR 122 122 ARG 123 123 ILE 124 124 VAL 125 125 VAL 126 126 GLN 127 127 GLY 128 128 TRP 129 129 ASP 130 130 LYS 131 131 GLN 132 132 ALA 133 133 ALA 134 134 LEU 135 135 GLU 136 136 GLU 137 137 MET 138 138 GLN 139 139 ARG 140 140 GLY 141 141 GLY 142 142 PHE 143 143 GLY 144 144 ASP 145 145 GLU 146 146 ASP 147 147 ASP 148 148 MET 149 149 ARG 150 150 ASP 151 151 ALA 152 152 SER 153 153 ALA 154 154 TYR 155 155 VAL 156 156 ARG 157 157 GLY 158 158 ALA 159 159 ASP 160 160 VAL 161 161 ASP 162 162 GLY 163 163 LEU 164 164 ARG 165 165 LEU 166 166 ALA 167 167 MET 168 168 ALA 169 169 ASN 170 170 GLY 171 171 GLU 172 172 CYS 173 173 SER 174 174 PRO 175 175 SER 176 176 ARG 177 177 PHE 178 178 ALA 179 179 LEU 180 180 CYS 181 181 HIS 182 182 VAL 183 183 ARG 184 184 GLU 185 185 TRP 186 186 MET 187 187 ALA 188 188 GLN 189 189 ALA 190 190 LEU 191 191 ASP 192 192 ARG 193 193 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 18228 TpbA 100.00 193 100.00 100.00 6.53e-138 PDB 2M3V "Solution Structure Of Tyrosine Phosphatase Related To Biofilm Formation A (tpba) From Pseudomonas Aeruginosa" 100.00 193 100.00 100.00 6.53e-138 PDB 4R0S "Crystal Structure Of P. Aeruginosa Tpba" 99.48 218 97.40 98.44 1.43e-132 DBJ BAK91895 "hypothetical protein NCGM2_5074 [Pseudomonas aeruginosa NCGM2.S1]" 99.48 218 98.96 99.48 1.10e-134 DBJ BAP20213 "hypothetical protein NCGM1900_1089 [Pseudomonas aeruginosa]" 99.48 218 98.96 99.48 1.10e-134 DBJ BAP49072 "hypothetical protein NCGM1984_1078 [Pseudomonas aeruginosa]" 99.48 218 98.96 99.48 1.10e-134 DBJ BAQ37900 "hypothetical protein PA257_1280 [Pseudomonas aeruginosa]" 99.48 218 99.48 99.48 3.42e-135 DBJ BAR66014 "protein tyrosine/serine phosphatase [Pseudomonas aeruginosa]" 99.48 218 97.40 97.92 3.77e-132 EMBL CDH75498 "putative protein phosphatase [Pseudomonas aeruginosa MH27]" 99.48 218 98.96 99.48 1.10e-134 EMBL CDM50177 "protein tyrosine phosphatase TpbA [Pseudomonas aeruginosa WS394]" 99.48 218 98.96 99.48 1.10e-134 EMBL CDO83381 "hypothetical protein PA3885 [Pseudomonas aeruginosa]" 99.48 218 97.40 98.44 1.43e-132 EMBL CEI03735 "protein tyrosine phosphatase TpbA [Pseudomonas aeruginosa]" 99.48 218 97.40 97.92 3.77e-132 EMBL CEI78250 "Protein tyrosine/serine phosphatase [Pseudomonas aeruginosa]" 99.48 218 97.40 98.44 1.43e-132 GB AAG07272 "protein tyrosine phosphatase TpbA [Pseudomonas aeruginosa PAO1]" 99.48 218 97.40 98.44 1.43e-132 GB AAT49761 "PA3885, partial [synthetic construct]" 99.48 219 97.40 98.44 2.47e-132 GB ABJ13157 "putative protein phosphatase [Pseudomonas aeruginosa UCBPP-PA14]" 99.48 218 99.48 99.48 3.42e-135 GB AFM63275 "protein tyrosine phosphatase TpbA [Pseudomonas aeruginosa DK2]" 99.48 218 97.40 98.44 2.69e-132 GB AGI79981 "hypothetical protein G655_05280 [Pseudomonas aeruginosa B136-33]" 99.48 218 99.48 99.48 3.42e-135 REF NP_252574 "protein tyrosine phosphatase TpbA [Pseudomonas aeruginosa PAO1]" 99.48 218 97.40 98.44 1.43e-132 REF WP_003092976 "MULTISPECIES: protein-tyrosine-phosphatase [Pseudomonas]" 99.48 218 98.96 99.48 1.10e-134 REF WP_003105672 "MULTISPECIES: protein-tyrosine-phosphatase [Pseudomonas]" 99.48 218 97.40 98.44 1.43e-132 REF WP_003111594 "MULTISPECIES: protein-tyrosine-phosphatase [Pseudomonas]" 99.48 218 99.48 99.48 3.42e-135 REF WP_003118289 "protein-tyrosine-phosphatase [Pseudomonas aeruginosa]" 99.48 218 97.40 98.44 2.69e-132 stop_ save_ ############# # Ligands # ############# save_PO4 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PHOSPHATE ION' _BMRB_code PO4 _PDB_code PO4 _Molecular_mass 94.971 _Mol_charge -3 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . -1 . ? O3 O3 O . -1 . ? O4 O4 O . -1 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB P O1 ? ? SING P O2 ? ? SING P O3 ? ? SING P O4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TpbA 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 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 $TpbA 'recombinant technology' . Escherichia coli . pRP1B 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 $TpbA 1 mM '[U-99% 15N]' $entity_PO4 320 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TpbA 1 mM '[U-99% 13C; U-99% 15N]' $entity_PO4 320 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.43 . M pH 7.8 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-15N NOESY' 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 TpbA _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 4 4 ALA H H 8.359 0.006 1 2 4 4 ALA HA H 4.217 0.006 1 3 4 4 ALA HB H 1.323 0.006 2 4 4 4 ALA CA C 52.581 0.210 1 5 4 4 ALA CB C 19.217 0.210 1 6 4 4 ALA N N 125.647 0.120 1 7 5 5 GLU H H 8.405 0.006 1 8 5 5 GLU HA H 4.233 0.006 2 9 5 5 GLU HB2 H 1.978 0.006 2 10 5 5 GLU HB3 H 1.911 0.006 2 11 5 5 GLU CA C 56.674 0.210 1 12 5 5 GLU CB C 30.240 0.210 1 13 5 5 GLU N N 120.425 0.120 1 14 6 6 THR H H 8.086 0.006 1 15 6 6 THR HA H 4.136 0.006 1 16 6 6 THR HB H 4.188 0.006 1 17 6 6 THR CA C 61.744 0.210 1 18 6 6 THR CB C 69.794 0.210 1 19 6 6 THR N N 115.205 0.120 1 20 7 7 ALA H H 8.220 0.006 1 21 7 7 ALA HA H 4.248 0.006 1 22 7 7 ALA HB H 1.293 0.006 2 23 7 7 ALA CA C 52.120 0.210 1 24 7 7 ALA CB C 19.332 0.210 1 25 7 7 ALA N N 126.898 0.120 1 26 8 8 ALA H H 8.187 0.006 1 27 8 8 ALA CA C 50.331 0.210 1 28 8 8 ALA CB C 17.954 0.210 1 29 8 8 ALA N N 125.095 0.120 1 30 10 10 ARG H H 8.278 0.006 1 31 10 10 ARG HA H 3.764 0.006 1 32 10 10 ARG HB2 H 1.554 0.006 2 33 10 10 ARG HB3 H 1.554 0.006 2 34 10 10 ARG CA C 55.915 0.210 1 35 10 10 ARG CB C 31.101 0.210 1 36 10 10 ARG N N 123.195 0.120 1 37 11 11 SER H H 6.926 0.006 1 38 11 11 SER CA C 55.400 0.210 1 39 11 11 SER CB C 62.503 0.210 1 40 11 11 SER N N 120.011 0.120 1 41 13 13 ALA H H 7.787 0.006 1 42 13 13 ALA HA H 4.337 0.006 1 43 13 13 ALA HB H 1.286 0.006 2 44 13 13 ALA CA C 52.445 0.210 1 45 13 13 ALA CB C 19.045 0.210 1 46 13 13 ALA N N 119.452 0.120 1 47 14 14 TRP H H 7.421 0.006 1 48 14 14 TRP HA H 5.193 0.006 1 49 14 14 TRP HB2 H 3.489 0.006 2 50 14 14 TRP HB3 H 3.489 0.006 2 51 14 14 TRP CA C 55.075 0.210 1 52 14 14 TRP CB C 30.412 0.210 1 53 14 14 TRP N N 116.847 0.120 1 54 15 15 ALA H H 9.112 0.006 1 55 15 15 ALA HA H 4.679 0.006 1 56 15 15 ALA HB H 1.301 0.006 2 57 15 15 ALA CA C 52.445 0.210 1 58 15 15 ALA CB C 19.045 0.210 1 59 15 15 ALA N N 122.780 0.120 1 60 16 16 GLN H H 8.329 0.006 1 61 16 16 GLN HA H 4.731 0.006 1 62 16 16 GLN HB2 H 2.142 0.006 2 63 16 16 GLN HB3 H 2.038 0.006 2 64 16 16 GLN CA C 54.581 0.210 1 65 16 16 GLN CB C 31.158 0.210 1 66 16 16 GLN N N 121.384 0.120 1 67 17 17 ALA H H 9.310 0.006 1 68 17 17 ALA HA H 2.897 0.006 1 69 17 17 ALA HB H 0.966 0.006 2 70 17 17 ALA CA C 54.289 0.210 1 71 17 17 ALA CB C 18.299 0.210 1 72 17 17 ALA N N 129.246 0.120 1 73 18 18 VAL H H 8.292 0.006 1 74 18 18 VAL HA H 4.106 0.006 1 75 18 18 VAL HB H 1.561 0.006 1 76 18 18 VAL CA C 63.614 0.210 1 77 18 18 VAL CB C 34.316 0.210 1 78 18 18 VAL N N 121.602 0.120 1 79 19 19 ASP H H 7.402 0.006 1 80 19 19 ASP CA C 51.551 0.210 1 81 19 19 ASP CB C 42.295 0.210 1 82 19 19 ASP N N 112.378 0.120 1 83 21 21 SER H H 8.396 0.006 1 84 21 21 SER CA C 62.232 0.210 1 85 21 21 SER N N 116.857 0.120 1 86 22 22 ILE H H 6.582 0.006 1 87 22 22 ILE HA H 4.449 0.006 1 88 22 22 ILE CA C 60.813 0.210 1 89 22 22 ILE CB C 37.301 0.210 1 90 22 22 ILE N N 112.321 0.120 1 91 23 23 ASN H H 7.820 0.006 1 92 23 23 ASN HA H 4.032 0.006 1 93 23 23 ASN HB2 H 1.971 0.006 2 94 23 23 ASN HB3 H 1.971 0.006 2 95 23 23 ASN CA C 52.662 0.210 1 96 23 23 ASN CB C 39.999 0.210 1 97 23 23 ASN N N 123.302 0.120 1 98 24 24 LEU H H 7.917 0.006 1 99 24 24 LEU HA H 5.587 0.006 1 100 24 24 LEU HB2 H 1.346 0.006 2 101 24 24 LEU HB3 H 1.346 0.006 2 102 24 24 LEU CA C 54.939 0.210 1 103 24 24 LEU CB C 43.042 0.210 1 104 24 24 LEU N N 117.670 0.120 1 105 25 25 TYR H H 9.821 0.006 1 106 25 25 TYR HA H 5.223 0.006 1 107 25 25 TYR HB2 H 2.596 0.006 2 108 25 25 TYR HB3 H 2.596 0.006 2 109 25 25 TYR CA C 56.214 0.210 1 110 25 25 TYR CB C 43.673 0.210 1 111 25 25 TYR N N 128.398 0.120 1 112 26 26 ARG H H 9.761 0.006 1 113 26 26 ARG HA H 4.099 0.006 1 114 26 26 ARG HB2 H 1.740 0.006 2 115 26 26 ARG HB3 H 1.517 0.006 2 116 26 26 ARG CA C 55.807 0.210 1 117 26 26 ARG CB C 32.995 0.210 1 118 26 26 ARG N N 122.915 0.120 1 119 27 27 MET H H 9.284 0.006 1 120 27 27 MET HA H 4.330 0.006 1 121 27 27 MET HB2 H 1.993 0.006 1 122 27 27 MET HB3 H 1.502 0.006 2 123 27 27 MET CA C 57.596 0.210 2 124 27 27 MET CB C 34.086 0.210 1 125 27 27 MET N N 127.479 0.120 1 126 28 28 SER H H 8.669 0.006 1 127 28 28 SER CA C 56.647 0.210 1 128 28 28 SER CB C 62.962 0.210 1 129 28 28 SER N N 119.995 0.120 1 130 30 30 THR H H 7.867 0.006 1 131 30 30 THR HA H 4.746 0.006 1 132 30 30 THR HB H 4.456 0.006 1 133 30 30 THR CA C 60.036 0.210 1 134 30 30 THR CB C 69.041 0.210 1 135 30 30 THR N N 102.282 0.120 1 136 31 31 LEU H H 7.438 0.006 1 137 31 31 LEU HA H 5.334 0.006 1 138 31 31 LEU CA C 55.617 0.210 1 139 31 31 LEU CB C 44.936 0.210 1 140 31 31 LEU N N 125.975 0.120 1 141 32 32 TYR H H 9.304 0.006 1 142 32 32 TYR HA H 5.096 0.006 1 143 32 32 TYR HB2 H 2.886 0.006 2 144 32 32 TYR HB3 H 2.707 0.006 2 145 32 32 TYR CA C 56.403 0.210 1 146 32 32 TYR CB C 42.582 0.210 1 147 32 32 TYR N N 126.549 0.120 1 148 33 33 ARG H H 9.046 0.006 1 149 33 33 ARG HA H 5.989 0.006 1 150 33 33 ARG HB2 H 1.986 0.006 2 151 33 33 ARG HB3 H 1.279 0.006 2 152 33 33 ARG CA C 52.310 0.210 1 153 33 33 ARG CB C 34.258 0.210 1 154 33 33 ARG N N 116.772 0.120 1 155 34 34 SER H H 8.804 0.006 1 156 34 34 SER HA H 3.749 0.006 1 157 34 34 SER HB2 H 5.453 0.006 2 158 34 34 SER HB3 H 5.453 0.006 2 159 34 34 SER CA C 59.819 0.210 1 160 34 34 SER CB C 67.670 0.210 1 161 34 34 SER N N 116.116 0.120 1 162 35 35 ALA H H 7.947 0.006 1 163 35 35 ALA HA H 3.928 0.006 1 164 35 35 ALA HB H 1.241 0.006 2 165 35 35 ALA CA C 51.225 0.210 1 166 35 35 ALA CB C 19.734 0.210 1 167 35 35 ALA N N 115.456 0.120 1 168 36 36 LEU H H 7.222 0.006 1 169 36 36 LEU CA C 54.235 0.210 1 170 36 36 LEU CB C 43.616 0.210 1 171 36 36 LEU N N 122.792 0.120 1 172 38 38 ASN H H 6.683 0.006 1 173 38 38 ASN HA H 4.211 0.006 1 174 38 38 ASN HB2 H 2.849 0.006 2 175 38 38 ASN HB3 H 2.544 0.006 2 176 38 38 ASN CA C 50.620 0.210 1 177 38 38 ASN CB C 40.688 0.210 1 178 38 38 ASN N N 108.893 0.120 1 179 39 39 ALA H H 8.940 0.006 1 180 39 39 ALA HA H 4.553 0.006 1 181 39 39 ALA HB H 1.561 0.006 2 182 39 39 ALA CA C 55.270 0.210 1 183 39 39 ALA CB C 18.471 0.210 1 184 39 39 ALA N N 121.505 0.120 1 185 40 40 GLN H H 8.488 0.006 1 186 40 40 GLN HA H 4.211 0.006 1 187 40 40 GLN HB2 H 2.134 0.006 2 188 40 40 GLN HB3 H 2.134 0.006 2 189 40 40 GLN CA C 57.921 0.210 1 190 40 40 GLN CB C 27.771 0.210 1 191 40 40 GLN N N 116.258 0.120 1 192 41 41 SER H H 8.074 0.006 1 193 41 41 SER HA H 4.397 0.006 1 194 41 41 SER HB2 H 3.623 0.006 2 195 41 41 SER HB3 H 3.623 0.006 2 196 41 41 SER CA C 59.006 0.210 1 197 41 41 SER CB C 62.905 0.210 1 198 41 41 SER N N 114.773 0.120 1 199 42 42 VAL H H 7.312 0.006 1 200 42 42 VAL HA H 3.273 0.006 1 201 42 42 VAL HB H 2.142 0.006 1 202 42 42 VAL CA C 68.223 0.210 1 203 42 42 VAL CB C 31.330 0.210 1 204 42 42 VAL N N 119.824 0.120 1 205 43 43 ALA H H 8.236 0.006 1 206 43 43 ALA HA H 4.084 0.006 1 207 43 43 ALA HB H 1.360 0.006 2 208 43 43 ALA CA C 55.292 0.210 1 209 43 43 ALA CB C 17.610 0.210 1 210 43 43 ALA N N 121.240 0.120 1 211 44 44 LEU H H 7.452 0.006 1 212 44 44 LEU HA H 4.017 0.006 1 213 44 44 LEU HB2 H 1.547 0.006 2 214 44 44 LEU HB3 H 1.547 0.006 2 215 44 44 LEU CA C 57.786 0.210 1 216 44 44 LEU CB C 41.090 0.210 1 217 44 44 LEU N N 120.712 0.120 1 218 45 45 LEU H H 7.936 0.006 1 219 45 45 LEU HA H 3.548 0.006 1 220 45 45 LEU HB2 H 1.822 0.006 2 221 45 45 LEU HB3 H 1.122 0.006 2 222 45 45 LEU CA C 58.545 0.210 1 223 45 45 LEU CB C 40.171 0.210 1 224 45 45 LEU N N 117.601 0.120 1 225 46 46 GLN H H 8.276 0.006 1 226 46 46 GLN HA H 4.062 0.006 1 227 46 46 GLN HB2 H 2.127 0.006 2 228 46 46 GLN HB3 H 2.008 0.006 2 229 46 46 GLN CA C 59.114 0.210 1 230 46 46 GLN CB C 28.403 0.210 1 231 46 46 GLN N N 117.110 0.120 1 232 47 47 ARG H H 7.930 0.006 1 233 47 47 ARG HA H 3.511 0.006 1 234 47 47 ARG HB2 H 2.559 0.006 2 235 47 47 ARG HB3 H 2.559 0.006 2 236 47 47 ARG CA C 59.684 0.210 1 237 47 47 ARG CB C 29.895 0.210 1 238 47 47 ARG N N 123.823 0.120 1 239 48 48 LEU H H 7.900 0.006 1 240 48 48 LEU HA H 4.069 0.006 1 241 48 48 LEU HB2 H 1.435 0.006 2 242 48 48 LEU HB3 H 1.130 0.006 2 243 48 48 LEU CA C 55.075 0.210 1 244 48 48 LEU CB C 41.747 0.210 1 245 48 48 LEU N N 117.774 0.120 1 246 49 49 GLN H H 7.599 0.006 1 247 49 49 GLN HA H 3.712 0.006 1 248 49 49 GLN HB2 H 2.343 0.006 2 249 49 49 GLN HB3 H 2.216 0.006 2 250 49 49 GLN CA C 56.214 0.210 1 251 49 49 GLN CB C 25.590 0.210 1 252 49 49 GLN N N 112.082 0.120 1 253 50 50 VAL H H 7.380 0.006 1 254 50 50 VAL HA H 3.325 0.006 1 255 50 50 VAL HB H 1.509 0.006 1 256 50 50 VAL CA C 64.672 0.210 1 257 50 50 VAL CB C 31.790 0.210 1 258 50 50 VAL N N 115.597 0.120 1 259 51 51 LYS H H 8.339 0.006 1 260 51 51 LYS HA H 4.538 0.006 1 261 51 51 LYS HB2 H 1.837 0.006 2 262 51 51 LYS HB3 H 1.837 0.006 2 263 51 51 LYS CA C 55.427 0.210 1 264 51 51 LYS CB C 34.143 0.210 1 265 51 51 LYS N N 125.587 0.120 1 266 52 52 THR H H 7.257 0.006 1 267 52 52 THR HA H 3.660 0.006 1 268 52 52 THR HB H 5.051 0.006 1 269 52 52 THR CA C 61.608 0.210 1 270 52 52 THR CB C 71.141 0.210 1 271 52 52 THR N N 115.673 0.120 1 272 53 53 VAL H H 9.096 0.006 1 273 53 53 VAL HA H 4.932 0.006 1 274 53 53 VAL HB H 1.762 0.006 1 275 53 53 VAL CA C 60.415 0.210 1 276 53 53 VAL CB C 33.856 0.210 1 277 53 53 VAL N N 126.467 0.120 1 278 54 54 VAL H H 9.564 0.006 1 279 54 54 VAL HA H 4.598 0.006 1 280 54 54 VAL HB H 1.398 0.006 1 281 54 54 VAL CA C 60.280 0.210 1 282 54 54 VAL CB C 33.397 0.210 1 283 54 54 VAL N N 130.372 0.120 1 284 55 55 SER H H 8.102 0.006 1 285 55 55 SER CA C 54.018 0.210 1 286 55 55 SER CB C 64.914 0.210 1 287 55 55 SER N N 118.421 0.120 1 288 59 59 ASP H H 8.183 0.006 1 289 59 59 ASP CA C 54.925 0.210 1 290 59 59 ASP CB C 39.482 0.210 1 291 59 59 ASP N N 118.341 0.120 1 292 61 61 ASP H H 9.084 0.006 1 293 61 61 ASP N N 129.448 0.120 1 294 62 62 ARG H H 8.518 0.006 1 295 62 62 ARG CA C 58.409 0.210 1 296 62 62 ARG CB C 28.173 0.210 1 297 62 62 ARG N N 118.802 0.120 1 298 63 63 ALA H H 7.400 0.006 1 299 63 63 ALA HA H 4.657 0.006 1 300 63 63 ALA HB H 1.494 0.006 2 301 63 63 ALA CA C 55.400 0.210 1 302 63 63 ALA CB C 18.701 0.210 1 303 63 63 ALA N N 120.587 0.120 1 304 64 64 TRP H H 6.679 0.006 1 305 64 64 TRP CA C 53.774 0.210 1 306 64 64 TRP N N 111.126 0.120 1 307 65 65 LEU H H 6.997 0.006 1 308 65 65 LEU HA H 3.481 0.006 1 309 65 65 LEU HB2 H 0.832 0.006 2 310 65 65 LEU HB3 H 0.668 0.006 2 311 65 65 LEU CA C 56.423 0.210 1 312 65 65 LEU N N 123.460 0.120 1 313 66 66 GLY H H 7.605 0.006 1 314 66 66 GLY CA C 46.698 0.210 1 315 66 66 GLY N N 106.526 0.120 1 316 68 68 ALA H H 7.378 0.006 1 317 68 68 ALA CA C 51.090 0.210 1 318 68 68 ALA CB C 17.897 0.210 1 319 68 68 ALA N N 124.199 0.120 1 320 70 70 VAL H H 7.938 0.006 1 321 70 70 VAL HA H 4.077 0.006 1 322 70 70 VAL HB H 1.442 0.006 1 323 70 70 VAL CA C 60.009 0.210 1 324 70 70 VAL CB C 35.177 0.210 1 325 70 70 VAL N N 122.866 0.120 1 326 71 71 ARG H H 8.323 0.006 1 327 71 71 ARG HA H 4.263 0.006 1 328 71 71 ARG HB2 H 1.792 0.006 2 329 71 71 ARG HB3 H 1.792 0.006 2 330 71 71 ARG CA C 56.105 0.210 1 331 71 71 ARG CB C 31.273 0.210 1 332 71 71 ARG N N 126.147 0.120 1 333 72 72 VAL H H 8.338 0.006 1 334 72 72 VAL HA H 4.508 0.006 1 335 72 72 VAL HB H 1.844 0.006 1 336 72 72 VAL CA C 61.229 0.210 1 337 72 72 VAL CB C 33.397 0.210 1 338 72 72 VAL N N 124.516 0.120 1 339 73 73 VAL H H 8.798 0.006 1 340 73 73 VAL HA H 4.032 0.006 1 341 73 73 VAL HB H 1.762 0.006 1 342 73 73 VAL CA C 61.527 0.210 1 343 73 73 VAL CB C 33.684 0.210 1 344 73 73 VAL N N 129.204 0.120 1 345 74 74 SER H H 8.641 0.006 1 346 74 74 SER HA H 4.434 0.006 1 347 74 74 SER HB2 H 3.697 0.006 2 348 74 74 SER HB3 H 3.504 0.006 2 349 74 74 SER CA C 57.379 0.210 1 350 74 74 SER CB C 63.421 0.210 1 351 74 74 SER N N 122.782 0.120 1 352 75 75 LEU H H 9.062 0.006 1 353 75 75 LEU CA C 52.012 0.210 1 354 75 75 LEU CB C 41.951 0.210 1 355 75 75 LEU N N 131.368 0.120 1 356 77 77 THR H H 8.053 0.006 1 357 77 77 THR HA H 3.935 0.006 1 358 77 77 THR HB H 4.568 0.006 1 359 77 77 THR CA C 60.172 0.210 1 360 77 77 THR CB C 68.531 0.210 1 361 77 77 THR N N 117.487 0.120 1 362 78 78 HIS H H 8.405 0.006 1 363 78 78 HIS HA H 4.895 0.006 1 364 78 78 HIS CA C 55.097 0.210 1 365 78 78 HIS CB C 32.651 0.210 1 366 78 78 HIS N N 121.320 0.120 1 367 79 79 ALA H H 9.641 0.006 1 368 79 79 ALA HA H 3.623 0.006 1 369 79 79 ALA HB H 1.234 0.006 2 370 79 79 ALA CA C 55.807 0.210 1 371 79 79 ALA CB C 19.250 0.210 1 372 79 79 ALA N N 126.952 0.120 1 373 80 80 ASP H H 8.693 0.006 1 374 80 80 ASP HA H 4.233 0.006 1 375 80 80 ASP HB2 H 2.789 0.006 2 376 80 80 ASP HB3 H 2.566 0.006 2 377 80 80 ASP CA C 54.641 0.210 1 378 80 80 ASP CB C 39.195 0.210 1 379 80 80 ASP N N 111.656 0.120 1 380 81 81 ARG H H 7.560 0.006 1 381 81 81 ARG HA H 4.471 0.006 1 382 81 81 ARG HB2 H 1.993 0.006 2 383 81 81 ARG HB3 H 1.695 0.006 2 384 81 81 ARG CA C 54.828 0.210 1 385 81 81 ARG CB C 31.732 0.210 1 386 81 81 ARG N N 117.454 0.120 1 387 82 82 VAL H H 6.728 0.006 1 388 82 82 VAL HA H 3.697 0.006 1 389 82 82 VAL HB H 1.286 0.006 1 390 82 82 VAL CA C 64.319 0.210 1 391 82 82 VAL CB C 32.019 0.210 1 392 82 82 VAL N N 122.664 0.120 1 393 83 83 ASP H H 7.194 0.006 1 394 83 83 ASP HA H 4.932 0.006 1 395 83 83 ASP HB2 H 3.132 0.006 2 396 83 83 ASP HB3 H 2.670 0.006 2 397 83 83 ASP CA C 50.978 0.210 1 398 83 83 ASP CB C 43.329 0.210 1 399 83 83 ASP N N 125.188 0.120 1 400 84 84 ASP H H 8.302 0.006 1 401 84 84 ASP HA H 4.300 0.006 1 402 84 84 ASP HB2 H 2.648 0.006 2 403 84 84 ASP HB3 H 2.544 0.006 2 404 84 84 ASP CA C 57.542 0.210 1 405 84 84 ASP CB C 40.573 0.210 1 406 84 84 ASP N N 118.674 0.120 1 407 85 85 ALA H H 7.979 0.006 1 408 85 85 ALA HA H 3.958 0.006 1 409 85 85 ALA HB H 1.398 0.006 2 410 85 85 ALA CA C 55.183 0.210 1 411 85 85 ALA CB C 17.782 0.210 1 412 85 85 ALA N N 120.248 0.120 1 413 86 86 GLU H H 8.160 0.006 1 414 86 86 GLU HA H 4.039 0.006 1 415 86 86 GLU HB2 H 2.246 0.006 2 416 86 86 GLU HB3 H 2.246 0.006 2 417 86 86 GLU CA C 59.602 0.210 1 418 86 86 GLU CB C 29.895 0.210 1 419 86 86 GLU N N 122.284 0.120 1 420 87 87 VAL H H 8.146 0.006 1 421 87 87 VAL HA H 3.452 0.006 1 422 87 87 VAL HB H 2.283 0.006 1 423 87 87 VAL CA C 68.169 0.210 1 424 87 87 VAL CB C 31.675 0.210 1 425 87 87 VAL N N 119.036 0.120 1 426 88 88 LEU H H 8.320 0.006 1 427 88 88 LEU HA H 3.853 0.006 1 428 88 88 LEU HB2 H 1.725 0.006 2 429 88 88 LEU HB3 H 1.435 0.006 2 430 88 88 LEU CA C 58.626 0.210 1 431 88 88 LEU CB C 41.377 0.210 1 432 88 88 LEU N N 118.279 0.120 1 433 89 89 SER H H 7.801 0.006 1 434 89 89 SER HA H 3.995 0.006 1 435 89 89 SER HB2 H 4.099 0.006 2 436 89 89 SER HB3 H 4.099 0.006 2 437 89 89 SER CA C 61.337 0.210 1 438 89 89 SER CB C 63.077 0.210 1 439 89 89 SER N N 112.482 0.120 1 440 90 90 VAL H H 8.666 0.006 1 441 90 90 VAL HA H 3.318 0.006 1 442 90 90 VAL HB H 1.807 0.006 1 443 90 90 VAL CA C 67.518 0.210 1 444 90 90 VAL CB C 31.445 0.210 1 445 90 90 VAL N N 122.276 0.120 1 446 91 91 LEU H H 8.943 0.006 1 447 91 91 LEU HA H 3.980 0.006 1 448 91 91 LEU HB2 H 1.093 0.006 2 449 91 91 LEU HB3 H 1.093 0.006 2 450 91 91 LEU CA C 58.952 0.210 1 451 91 91 LEU CB C 40.975 0.210 1 452 91 91 LEU N N 118.406 0.120 1 453 92 92 ARG H H 8.313 0.006 1 454 92 92 ARG CA C 60.415 0.210 1 455 92 92 ARG CB C 29.953 0.210 1 456 92 92 ARG N N 117.680 0.120 1 457 94 94 LEU H H 8.973 0.006 1 458 94 94 LEU HA H 3.935 0.006 1 459 94 94 LEU HB2 H 2.194 0.006 2 460 94 94 LEU HB3 H 1.353 0.006 2 461 94 94 LEU CA C 58.491 0.210 1 462 94 94 LEU CB C 42.123 0.210 1 463 94 94 LEU N N 121.495 0.120 1 464 95 95 GLN H H 8.176 0.006 1 465 95 95 GLN HA H 4.322 0.006 1 466 95 95 GLN HB2 H 2.082 0.006 2 467 95 95 GLN HB3 H 2.015 0.006 2 468 95 95 GLN CA C 59.684 0.210 1 469 95 95 GLN CB C 30.297 0.210 1 470 95 95 GLN N N 115.708 0.120 1 471 96 96 ALA H H 7.921 0.006 1 472 96 96 ALA HA H 4.047 0.006 1 473 96 96 ALA HB H 1.427 0.006 2 474 96 96 ALA CA C 55.129 0.210 1 475 96 96 ALA CB C 17.954 0.210 1 476 96 96 ALA N N 120.139 0.120 1 477 97 97 ALA H H 7.988 0.006 1 478 97 97 ALA HA H 4.181 0.006 1 479 97 97 ALA HB H 1.398 0.006 2 480 97 97 ALA CA C 55.081 0.210 1 481 97 97 ALA CB C 17.725 0.210 1 482 97 97 ALA N N 122.046 0.120 1 483 98 98 GLU H H 8.628 0.006 1 484 98 98 GLU HA H 4.692 0.006 1 485 98 98 GLU CA C 59.467 0.210 1 486 98 98 GLU CB C 31.790 0.210 1 487 98 98 GLU N N 121.360 0.120 1 488 99 99 ARG H H 7.229 0.006 1 489 99 99 ARG HA H 4.017 0.006 1 490 99 99 ARG HB2 H 1.919 0.006 2 491 99 99 ARG HB3 H 1.919 0.006 2 492 99 99 ARG CA C 58.599 0.210 1 493 99 99 ARG CB C 30.010 0.210 1 494 99 99 ARG N N 115.589 0.120 1 495 100 100 GLU H H 7.661 0.006 1 496 100 100 GLU HA H 4.307 0.006 1 497 100 100 GLU HB2 H 2.090 0.006 2 498 100 100 GLU HB3 H 2.015 0.006 2 499 100 100 GLU CA C 56.349 0.210 1 500 100 100 GLU CB C 30.139 0.210 1 501 100 100 GLU N N 115.658 0.120 1 502 101 101 GLY H H 7.555 0.006 1 503 101 101 GLY CA C 44.204 0.210 1 504 101 101 GLY N N 108.305 0.120 1 505 103 103 VAL H H 8.784 0.006 1 506 103 103 VAL HA H 4.821 0.006 1 507 103 103 VAL HB H 2.179 0.006 1 508 103 103 VAL CA C 59.900 0.210 1 509 103 103 VAL CB C 35.579 0.210 1 510 103 103 VAL N N 126.849 0.120 1 511 104 104 LEU H H 8.453 0.006 1 512 104 104 LEU HA H 5.096 0.006 1 513 104 104 LEU HB2 H 1.785 0.006 2 514 104 104 LEU HB3 H 1.085 0.006 2 515 104 104 LEU CA C 52.721 0.210 1 516 104 104 LEU CB C 46.371 0.210 1 517 104 104 LEU N N 126.293 0.120 1 518 105 105 MET H H 9.014 0.006 1 519 105 105 MET CA C 52.581 0.210 1 520 105 105 MET CB C 35.005 0.210 1 521 105 105 MET N N 125.384 0.120 1 522 109 109 HIS H H 10.215 0.006 1 523 109 109 HIS HA H 4.858 0.006 1 524 109 109 HIS HB2 H 3.801 0.006 2 525 109 109 HIS HB3 H 3.563 0.006 2 526 109 109 HIS CA C 58.057 0.210 1 527 109 109 HIS CB C 28.690 0.210 1 528 109 109 HIS N N 119.373 0.120 1 529 110 110 GLY H H 9.458 0.006 1 530 110 110 GLY HA2 H 4.307 0.006 2 531 110 110 GLY HA3 H 3.883 0.006 2 532 110 110 GLY CA C 45.234 0.210 1 533 110 110 GLY N N 113.820 0.120 1 534 111 111 ASN H H 7.408 0.006 1 535 111 111 ASN HA H 4.404 0.006 1 536 111 111 ASN HB2 H 2.536 0.006 2 537 111 111 ASN HB3 H 2.536 0.006 2 538 111 111 ASN CA C 53.150 0.210 1 539 111 111 ASN CB C 40.114 0.210 1 540 111 111 ASN N N 113.109 0.120 1 541 112 112 ASN H H 8.750 0.006 1 542 112 112 ASN HA H 5.230 0.006 1 543 112 112 ASN HB2 H 3.891 0.006 2 544 112 112 ASN HB3 H 3.176 0.006 2 545 112 112 ASN CA C 54.451 0.210 1 546 112 112 ASN CB C 38.047 0.210 1 547 112 112 ASN N N 122.671 0.120 1 548 113 113 ARG H H 10.256 0.006 1 549 113 113 ARG HA H 3.429 0.006 1 550 113 113 ARG CA C 62.557 0.210 1 551 113 113 ARG CB C 30.067 0.210 1 552 113 113 ARG N N 122.412 0.120 1 553 114 114 THR H H 9.414 0.006 1 554 114 114 THR CA C 68.494 0.210 1 555 114 114 THR CB C 66.234 0.210 1 556 114 114 THR N N 114.654 0.120 1 557 116 116 LEU H H 7.939 0.006 1 558 116 116 LEU HA H 3.474 0.006 1 559 116 116 LEU HB2 H 1.286 0.006 2 560 116 116 LEU HB3 H 1.286 0.006 2 561 116 116 LEU CA C 59.846 0.210 1 562 116 116 LEU CB C 42.468 0.210 1 563 116 116 LEU N N 123.725 0.120 1 564 117 117 PHE H H 7.327 0.006 1 565 117 117 PHE HA H 3.742 0.006 1 566 117 117 PHE HB2 H 2.678 0.006 2 567 117 117 PHE HB3 H 2.350 0.006 2 568 117 117 PHE CA C 63.154 0.210 1 569 117 117 PHE CB C 38.449 0.210 1 570 117 117 PHE N N 116.960 0.120 1 571 118 118 ALA H H 8.995 0.006 1 572 118 118 ALA HA H 3.593 0.006 1 573 118 118 ALA HB H 1.100 0.006 2 574 118 118 ALA CA C 55.698 0.210 1 575 118 118 ALA CB C 19.160 0.210 1 576 118 118 ALA N N 120.447 0.120 1 577 119 119 ALA H H 7.845 0.006 1 578 119 119 ALA HA H 4.099 0.006 1 579 119 119 ALA HB H 1.234 0.006 2 580 119 119 ALA CA C 54.939 0.210 1 581 119 119 ALA CB C 18.995 0.210 1 582 119 119 ALA N N 119.853 0.120 1 583 120 120 MET H H 7.977 0.006 1 584 120 120 MET HA H 4.553 0.006 1 585 120 120 MET HB2 H 1.755 0.006 2 586 120 120 MET HB3 H 1.755 0.006 2 587 120 120 MET CA C 55.536 0.210 1 588 120 120 MET CB C 27.829 0.210 1 589 120 120 MET N N 112.764 0.120 1 590 121 121 TYR H H 8.745 0.006 1 591 121 121 TYR HA H 3.660 0.006 1 592 121 121 TYR HB2 H 1.785 0.006 2 593 121 121 TYR HB3 H 1.785 0.006 2 594 121 121 TYR CA C 63.004 0.210 1 595 121 121 TYR CB C 37.990 0.210 1 596 121 121 TYR N N 125.816 0.120 1 597 122 122 ARG H H 8.283 0.006 1 598 122 122 ARG HA H 3.228 0.006 1 599 122 122 ARG CA C 57.244 0.210 1 600 122 122 ARG CB C 29.838 0.210 1 601 122 122 ARG N N 117.606 0.120 1 602 123 123 ILE H H 7.834 0.006 1 603 123 123 ILE HA H 4.337 0.006 1 604 123 123 ILE HB H 1.517 0.006 1 605 123 123 ILE CA C 63.289 0.210 1 606 123 123 ILE CB C 40.918 0.210 1 607 123 123 ILE N N 115.624 0.120 1 608 124 124 VAL H H 9.189 0.006 1 609 124 124 VAL HA H 3.474 0.006 1 610 124 124 VAL HB H 2.015 0.006 1 611 124 124 VAL CA C 65.593 0.210 1 612 124 124 VAL CB C 32.077 0.210 1 613 124 124 VAL N N 118.859 0.120 1 614 125 125 VAL H H 7.695 0.006 1 615 125 125 VAL HA H 3.638 0.006 1 616 125 125 VAL HB H 1.204 0.006 1 617 125 125 VAL CA C 65.191 0.210 1 618 125 125 VAL CB C 30.412 0.210 1 619 125 125 VAL N N 118.570 0.120 1 620 126 126 GLN H H 7.120 0.006 1 621 126 126 GLN HA H 4.441 0.006 1 622 126 126 GLN HB2 H 2.358 0.006 2 623 126 126 GLN HB3 H 2.358 0.006 2 624 126 126 GLN CA C 56.512 0.210 1 625 126 126 GLN CB C 30.553 0.210 1 626 126 126 GLN N N 113.314 0.120 1 627 127 127 GLY H H 6.713 0.006 1 628 127 127 GLY HA2 H 3.980 0.006 2 629 127 127 GLY HA3 H 3.764 0.006 2 630 127 127 GLY CA C 46.719 0.210 1 631 127 127 GLY N N 106.725 0.120 1 632 128 128 TRP H H 9.028 0.006 1 633 128 128 TRP HA H 4.501 0.006 1 634 128 128 TRP HB2 H 3.280 0.006 2 635 128 128 TRP HB3 H 2.313 0.006 2 636 128 128 TRP CA C 57.271 0.210 1 637 128 128 TRP CB C 29.149 0.210 1 638 128 128 TRP N N 123.348 0.120 1 639 129 129 ASP H H 8.208 0.006 1 640 129 129 ASP HA H 4.635 0.006 1 641 129 129 ASP HB2 H 2.737 0.006 2 642 129 129 ASP CA C 53.448 0.210 1 643 129 129 ASP CB C 42.123 0.210 1 644 129 129 ASP N N 116.838 0.120 1 645 130 130 LYS H H 8.875 0.006 1 646 130 130 LYS HA H 3.697 0.006 1 647 130 130 LYS HB2 H 1.695 0.006 2 648 130 130 LYS HB3 H 1.695 0.006 2 649 130 130 LYS CA C 60.388 0.210 1 650 130 130 LYS CB C 32.593 0.210 1 651 130 130 LYS N N 122.086 0.120 1 652 131 131 GLN H H 8.556 0.006 1 653 131 131 GLN HA H 3.920 0.006 1 654 131 131 GLN HB2 H 2.090 0.006 2 655 131 131 GLN HB3 H 2.090 0.006 2 656 131 131 GLN CA C 59.033 0.210 1 657 131 131 GLN CB C 27.484 0.210 1 658 131 131 GLN N N 116.486 0.120 1 659 132 132 ALA H H 7.558 0.006 1 660 132 132 ALA HA H 4.285 0.006 1 661 132 132 ALA HB H 1.517 0.006 2 662 132 132 ALA CA C 54.912 0.210 1 663 132 132 ALA CB C 18.873 0.210 1 664 132 132 ALA N N 121.878 0.120 1 665 133 133 ALA H H 8.122 0.006 1 666 133 133 ALA HA H 4.315 0.006 1 667 133 133 ALA HB H 1.517 0.006 2 668 133 133 ALA CA C 55.183 0.210 1 669 133 133 ALA CB C 19.217 0.210 1 670 133 133 ALA N N 120.577 0.120 1 671 134 134 LEU H H 8.705 0.006 1 672 134 134 LEU HA H 3.905 0.006 1 673 134 134 LEU HB2 H 1.822 0.006 2 674 134 134 LEU HB3 H 1.427 0.006 2 675 134 134 LEU CA C 58.030 0.210 1 676 134 134 LEU CB C 42.295 0.210 1 677 134 134 LEU N N 121.443 0.120 1 678 135 135 GLU H H 8.260 0.006 1 679 135 135 GLU HA H 3.965 0.006 1 680 135 135 GLU HB2 H 2.231 0.006 2 681 135 135 GLU HB3 H 2.231 0.006 2 682 135 135 GLU CA C 59.928 0.210 1 683 135 135 GLU CB C 29.264 0.210 1 684 135 135 GLU N N 119.957 0.120 1 685 136 136 GLU H H 7.294 0.006 1 686 136 136 GLU HA H 1.710 0.006 1 687 136 136 GLU CA C 59.006 0.210 1 688 136 136 GLU CB C 29.149 0.210 1 689 136 136 GLU N N 118.167 0.120 1 690 137 137 MET H H 7.636 0.006 1 691 137 137 MET HA H 3.667 0.006 1 692 137 137 MET CA C 59.586 0.210 1 693 137 137 MET CB C 36.440 0.210 1 694 137 137 MET N N 117.584 0.120 1 695 138 138 GLN H H 8.063 0.006 1 696 138 138 GLN HA H 4.374 0.006 1 697 138 138 GLN HB2 H 2.038 0.006 2 698 138 138 GLN HB3 H 2.038 0.006 2 699 138 138 GLN CA C 57.650 0.210 1 700 138 138 GLN CB C 30.412 0.210 1 701 138 138 GLN N N 112.448 0.120 1 702 139 139 ARG H H 8.508 0.006 1 703 139 139 ARG HA H 4.724 0.006 1 704 139 139 ARG HB2 H 2.224 0.006 2 705 139 139 ARG HB3 H 1.986 0.006 2 706 139 139 ARG CA C 55.373 0.210 1 707 139 139 ARG CB C 30.642 0.210 1 708 139 139 ARG N N 116.131 0.120 1 709 140 140 GLY H H 7.960 0.006 1 710 140 140 GLY HA2 H 3.965 0.006 2 711 140 140 GLY HA3 H 3.429 0.006 2 712 140 140 GLY CA C 46.454 0.210 1 713 140 140 GLY N N 109.282 0.120 1 714 141 141 GLY H H 7.808 0.006 1 715 141 141 GLY HA2 H 4.151 0.006 2 716 141 141 GLY HA3 H 3.481 0.006 2 717 141 141 GLY CA C 44.502 0.210 1 718 141 141 GLY N N 106.922 0.120 1 719 142 142 PHE H H 7.369 0.006 1 720 142 142 PHE HA H 4.627 0.006 1 721 142 142 PHE HB2 H 3.102 0.006 2 722 142 142 PHE HB3 H 2.670 0.006 2 723 142 142 PHE CA C 56.946 0.210 1 724 142 142 PHE CB C 39.655 0.210 1 725 142 142 PHE N N 119.645 0.120 1 726 143 143 GLY H H 7.637 0.006 1 727 143 143 GLY HA2 H 3.987 0.006 2 728 143 143 GLY HA3 H 3.868 0.006 2 729 143 143 GLY CA C 45.017 0.210 1 730 143 143 GLY N N 104.381 0.120 1 731 144 144 ASP H H 9.011 0.006 1 732 144 144 ASP HA H 4.843 0.006 1 733 144 144 ASP HB2 H 2.715 0.006 2 734 144 144 ASP HB3 H 2.492 0.006 2 735 144 144 ASP CA C 53.113 0.210 1 736 144 144 ASP CB C 42.755 0.210 1 737 144 144 ASP N N 121.016 0.120 1 738 145 145 GLU H H 8.861 0.006 1 739 145 145 GLU HA H 3.846 0.006 1 740 145 145 GLU HB2 H 1.971 0.006 2 741 145 145 GLU HB3 H 1.971 0.006 2 742 145 145 GLU CA C 60.361 0.210 1 743 145 145 GLU CB C 29.551 0.210 1 744 145 145 GLU N N 122.825 0.120 1 745 146 146 ASP H H 8.704 0.006 1 746 146 146 ASP HA H 4.352 0.006 1 747 146 146 ASP HB2 H 2.551 0.006 2 748 146 146 ASP HB3 H 2.551 0.006 2 749 146 146 ASP CA C 56.593 0.210 1 750 146 146 ASP CB C 40.458 0.210 1 751 146 146 ASP N N 118.055 0.120 1 752 147 147 ASP H H 7.799 0.006 1 753 147 147 ASP HA H 4.531 0.006 1 754 147 147 ASP HB2 H 2.812 0.006 2 755 147 147 ASP HB3 H 2.611 0.006 2 756 147 147 ASP CA C 55.590 0.210 1 757 147 147 ASP CB C 41.549 0.210 1 758 147 147 ASP N N 117.888 0.120 1 759 148 148 MET H H 7.246 0.006 1 760 148 148 MET HA H 4.999 0.006 1 761 148 148 MET HB2 H 2.090 0.006 2 762 148 148 MET HB3 H 1.822 0.006 2 763 148 148 MET CA C 53.882 0.210 1 764 148 148 MET CB C 32.938 0.210 1 765 148 148 MET N N 114.716 0.120 1 766 149 149 ARG H H 7.657 0.006 1 767 149 149 ARG CA C 59.711 0.210 1 768 149 149 ARG CB C 29.895 0.210 1 769 149 149 ARG N N 120.887 0.120 1 770 151 151 ALA H H 7.556 0.006 1 771 151 151 ALA HA H 3.749 0.006 1 772 151 151 ALA HB H 1.502 0.006 2 773 151 151 ALA CA C 55.698 0.210 1 774 151 151 ALA CB C 19.045 0.210 1 775 151 151 ALA N N 124.026 0.120 1 776 152 152 SER H H 8.681 0.006 1 777 152 152 SER HA H 3.757 0.006 1 778 152 152 SER HB2 H 3.652 0.006 2 779 152 152 SER HB3 H 3.652 0.006 2 780 152 152 SER CA C 62.150 0.210 1 781 152 152 SER N N 113.233 0.120 1 782 153 153 ALA H H 7.820 0.006 1 783 153 153 ALA HA H 3.913 0.006 1 784 153 153 ALA HB H 1.435 0.006 2 785 153 153 ALA CA C 55.265 0.210 1 786 153 153 ALA CB C 17.906 0.210 1 787 153 153 ALA N N 122.700 0.120 1 788 154 154 TYR H H 7.758 0.006 1 789 154 154 TYR HA H 3.824 0.006 1 790 154 154 TYR HB2 H 3.176 0.006 2 791 154 154 TYR HB3 H 2.626 0.006 2 792 154 154 TYR CA C 61.988 0.210 1 793 154 154 TYR CB C 37.760 0.210 1 794 154 154 TYR N N 118.288 0.120 1 795 155 155 VAL H H 8.153 0.006 1 796 155 155 VAL HA H 3.184 0.006 1 797 155 155 VAL CA C 66.325 0.210 1 798 155 155 VAL CB C 31.924 0.210 1 799 155 155 VAL N N 119.041 0.120 1 800 156 156 ARG H H 8.289 0.006 1 801 156 156 ARG HA H 3.697 0.006 1 802 156 156 ARG HB2 H 1.718 0.006 2 803 156 156 ARG HB3 H 1.718 0.006 2 804 156 156 ARG CA C 60.659 0.210 1 805 156 156 ARG CB C 30.200 0.210 1 806 156 156 ARG N N 115.691 0.120 1 807 157 157 GLY H H 7.154 0.006 1 808 157 157 GLY HA2 H 4.054 0.006 2 809 157 157 GLY HA3 H 3.571 0.006 2 810 157 157 GLY CA C 45.289 0.210 1 811 157 157 GLY N N 104.576 0.120 1 812 158 158 ALA H H 6.920 0.006 1 813 158 158 ALA HA H 3.861 0.006 1 814 158 158 ALA HB H 0.892 0.006 2 815 158 158 ALA CA C 53.069 0.210 1 816 158 158 ALA CB C 18.528 0.210 1 817 158 158 ALA N N 123.365 0.120 1 818 159 159 ASP H H 8.876 0.006 1 819 159 159 ASP HA H 4.650 0.006 1 820 159 159 ASP HB2 H 2.938 0.006 2 821 159 159 ASP HB3 H 2.588 0.006 2 822 159 159 ASP CA C 52.472 0.210 1 823 159 159 ASP CB C 39.023 0.210 1 824 159 159 ASP N N 122.595 0.120 1 825 160 160 VAL H H 7.908 0.006 1 826 160 160 VAL HA H 3.318 0.006 1 827 160 160 VAL HB H 1.993 0.006 1 828 160 160 VAL CA C 66.813 0.210 1 829 160 160 VAL CB C 31.424 0.210 1 830 160 160 VAL N N 123.902 0.120 1 831 161 161 ASP H H 8.332 0.006 1 832 161 161 ASP HA H 4.315 0.006 1 833 161 161 ASP HB2 H 2.596 0.006 2 834 161 161 ASP HB3 H 2.596 0.006 2 835 161 161 ASP CA C 57.677 0.210 1 836 161 161 ASP CB C 39.999 0.210 1 837 161 161 ASP N N 119.997 0.120 1 838 162 162 GLY H H 8.196 0.006 1 839 162 162 GLY HA2 H 3.727 0.006 2 840 162 162 GLY HA3 H 3.727 0.006 2 841 162 162 GLY CA C 47.349 0.210 1 842 162 162 GLY N N 108.903 0.120 1 843 163 163 LEU H H 8.121 0.006 1 844 163 163 LEU CA C 58.165 0.210 1 845 163 163 LEU CB C 43.444 0.210 1 846 163 163 LEU N N 123.360 0.120 1 847 164 164 ARG H H 8.276 0.006 1 848 164 164 ARG HA H 3.809 0.006 1 849 164 164 ARG CA C 60.497 0.210 1 850 164 164 ARG N N 117.473 0.120 1 851 165 165 LEU H H 7.846 0.006 1 852 165 165 LEU HA H 4.032 0.006 1 853 165 165 LEU HB2 H 1.636 0.006 2 854 165 165 LEU HB3 H 1.636 0.006 2 855 165 165 LEU CA C 57.976 0.210 1 856 165 165 LEU CB C 41.779 0.210 1 857 165 165 LEU N N 120.744 0.120 1 858 166 166 ALA H H 7.879 0.006 1 859 166 166 ALA HA H 4.091 0.006 1 860 166 166 ALA HB H 1.383 0.006 2 861 166 166 ALA CA C 54.581 0.210 1 862 166 166 ALA CB C 18.701 0.210 1 863 166 166 ALA N N 121.363 0.120 1 864 167 167 MET H H 8.054 0.006 1 865 167 167 MET HA H 4.203 0.006 1 866 167 167 MET CA C 56.620 0.210 1 867 167 167 MET CB C 31.388 0.210 1 868 167 167 MET N N 117.329 0.120 1 869 168 168 ALA H H 7.642 0.006 1 870 168 168 ALA HA H 4.188 0.006 1 871 168 168 ALA HB H 1.427 0.006 2 872 168 168 ALA CA C 53.909 0.210 1 873 168 168 ALA CB C 18.586 0.210 1 874 168 168 ALA N N 121.298 0.120 1 875 169 169 ASN H H 7.988 0.006 1 876 169 169 ASN HA H 4.664 0.006 1 877 169 169 ASN HB2 H 2.797 0.006 2 878 169 169 ASN HB3 H 2.797 0.006 2 879 169 169 ASN CA C 53.557 0.210 1 880 169 169 ASN CB C 38.966 0.210 1 881 169 169 ASN N N 115.510 0.120 1 882 170 170 GLY H H 7.962 0.006 1 883 170 170 GLY HA2 H 3.905 0.006 2 884 170 170 GLY HA3 H 3.905 0.006 2 885 170 170 GLY CA C 45.722 0.210 1 886 170 170 GLY N N 108.364 0.120 1 887 171 171 GLU H H 8.161 0.006 1 888 171 171 GLU CA C 56.458 0.210 1 889 171 171 GLU CB C 30.469 0.210 1 890 171 171 GLU N N 120.132 0.120 1 891 172 172 CYS H H 7.908 0.006 1 892 172 172 CYS HA H 4.426 0.006 1 893 172 172 CYS HB2 H 2.209 0.006 2 894 172 172 CYS HB3 H 1.941 0.006 2 895 172 172 CYS CA C 63.370 0.210 1 896 172 172 CYS N N 121.696 0.120 1 897 173 173 SER H H 7.978 0.006 1 898 173 173 SER CA C 53.692 0.210 1 899 173 173 SER CB C 64.857 0.210 1 900 173 173 SER N N 122.099 0.120 1 901 175 175 SER H H 8.358 0.006 1 902 175 175 SER HA H 3.794 0.006 1 903 175 175 SER HB2 H 4.352 0.006 2 904 175 175 SER HB3 H 4.352 0.006 2 905 175 175 SER CA C 58.464 0.210 1 906 175 175 SER CB C 63.709 0.210 1 907 175 175 SER N N 116.193 0.120 1 908 177 177 PHE H H 7.996 0.006 1 909 177 177 PHE HA H 4.568 0.006 1 910 177 177 PHE HB2 H 3.139 0.006 2 911 177 177 PHE HB3 H 2.849 0.006 2 912 177 177 PHE CA C 57.336 0.210 1 913 177 177 PHE CB C 39.425 0.210 1 914 177 177 PHE N N 120.085 0.120 1 915 178 178 ALA H H 8.043 0.006 1 916 178 178 ALA HA H 4.248 0.006 1 917 178 178 ALA HB H 1.316 0.006 2 918 178 178 ALA CA C 52.342 0.210 1 919 178 178 ALA CB C 19.447 0.210 1 920 178 178 ALA N N 124.198 0.120 1 921 179 179 LEU H H 8.182 0.006 1 922 179 179 LEU HA H 4.278 0.006 1 923 179 179 LEU HB2 H 1.584 0.006 2 924 179 179 LEU HB3 H 1.584 0.006 2 925 179 179 LEU CA C 55.238 0.210 1 926 179 179 LEU CB C 42.123 0.210 1 927 179 179 LEU N N 121.632 0.120 1 928 180 180 CYS H H 7.809 0.006 1 929 180 180 CYS CA C 59.250 0.210 1 930 180 180 CYS CB C 29.149 0.210 1 931 180 180 CYS N N 123.257 0.120 1 932 182 182 VAL H H 7.913 0.006 1 933 182 182 VAL CA C 62.630 0.210 1 934 182 182 VAL CB C 32.592 0.210 1 935 182 182 VAL N N 121.718 0.120 1 936 183 183 ARG H H 8.375 0.006 1 937 183 183 ARG N N 123.298 0.120 1 938 184 184 GLU H H 8.309 0.006 1 939 184 184 GLU N N 121.485 0.120 1 940 185 185 TRP H H 7.933 0.006 1 941 185 185 TRP CA C 57.976 0.210 1 942 185 185 TRP CB C 29.199 0.210 1 943 185 185 TRP N N 120.662 0.120 1 944 186 186 MET H H 7.879 0.006 1 945 186 186 MET N N 121.411 0.120 1 946 187 187 ALA H H 7.959 0.006 1 947 187 187 ALA N N 123.578 0.120 1 948 189 189 ALA H H 8.072 0.006 1 949 189 189 ALA N N 124.354 0.120 1 950 190 190 LEU H H 8.074 0.006 1 951 190 190 LEU N N 120.466 0.120 1 952 191 191 ASP H H 8.130 0.006 1 953 191 191 ASP N N 120.416 0.120 1 954 192 192 ARG H H 7.959 0.006 1 955 192 192 ARG N N 122.128 0.120 1 stop_ save_