data_6496 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H and 15N Chemical Shift Assignments for Chorismate Mutase from Bacillus subtilis in complex with prephenate ; _BMRB_accession_number 6496 _BMRB_flat_file_name bmr6496.str _Entry_type original _Submission_date 2005-02-08 _Accession_date 2005-02-08 _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 Eletsky Alexander . . 2 Kienhofer Alexander . . 3 Hilvert Donald . . 4 Pervushin Konstantin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 220 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-24 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6494 'BsCM protein in free form' 6495 'BsCM protein with TSA' stop_ _Original_release_date 2005-05-24 save_ ############################# # Citation for this entry # ############################# save_main_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Investigation of Ligand Binding and Protein Dynamics in Bacillus subtilis Chorismate Mutase by Transverse Relaxation Optimized Spectroscopy-Nuclear Magnetic Resonance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15865424 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Kienhofer Alexander . . 3 Hilvert Donald . . 4 Pervushin Konstantin . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6788 _Page_last 6799 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BsCM trimer' _Abbreviation_common 'BsCM trimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BsCM polypeptide_A' $BsCM_polypeptide 'BsCM polypeptide_B' $BsCM_polypeptide 'BsCM polypeptide_C' $BsCM_polypeptide prephenate_A $PRE prephenate_B $PRE prephenate_C $PRE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BsCM_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BsCM _Abbreviation_common BsCM _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MMIRGIRGATTVERDTEEEI LQKTKQLLEKIIEENHTKPE DVVQMLLSATPDLHAVFPAK AVRELSGWQYVPVTCMQEMD VTGGLKKCIRVMMTVQTDVP QDQIRHVYLEKAVVLRPDLS LTKNTEL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 ILE 4 ARG 5 GLY 6 ILE 7 ARG 8 GLY 9 ALA 10 THR 11 THR 12 VAL 13 GLU 14 ARG 15 ASP 16 THR 17 GLU 18 GLU 19 GLU 20 ILE 21 LEU 22 GLN 23 LYS 24 THR 25 LYS 26 GLN 27 LEU 28 LEU 29 GLU 30 LYS 31 ILE 32 ILE 33 GLU 34 GLU 35 ASN 36 HIS 37 THR 38 LYS 39 PRO 40 GLU 41 ASP 42 VAL 43 VAL 44 GLN 45 MET 46 LEU 47 LEU 48 SER 49 ALA 50 THR 51 PRO 52 ASP 53 LEU 54 HIS 55 ALA 56 VAL 57 PHE 58 PRO 59 ALA 60 LYS 61 ALA 62 VAL 63 ARG 64 GLU 65 LEU 66 SER 67 GLY 68 TRP 69 GLN 70 TYR 71 VAL 72 PRO 73 VAL 74 THR 75 CYS 76 MET 77 GLN 78 GLU 79 MET 80 ASP 81 VAL 82 THR 83 GLY 84 GLY 85 LEU 86 LYS 87 LYS 88 CYS 89 ILE 90 ARG 91 VAL 92 MET 93 MET 94 THR 95 VAL 96 GLN 97 THR 98 ASP 99 VAL 100 PRO 101 GLN 102 ASP 103 GLN 104 ILE 105 ARG 106 HIS 107 VAL 108 TYR 109 LEU 110 GLU 111 LYS 112 ALA 113 VAL 114 VAL 115 LEU 116 ARG 117 PRO 118 ASP 119 LEU 120 SER 121 LEU 122 THR 123 LYS 124 ASN 125 THR 126 GLU 127 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 6494 BsCM_polypeptide 100.00 127 100.00 100.00 2.83e-86 BMRB 6495 BsCM_polypeptide 100.00 127 100.00 100.00 2.83e-86 PDB 1COM "The Monofunctional Chorismate Mutase From Bacillus Subtilis: Structure Determination Of Chorismate Mutase And Its Complexes Wit" 100.00 127 100.00 100.00 2.83e-86 PDB 1DBF "Chorismate Mutase From Bacillus Subtilis At 1.30 Angstrom" 100.00 127 100.00 100.00 2.83e-86 PDB 1FNJ "Crystal Structure Analysis Of Chorismate Mutase Mutant C88sR90K" 100.00 127 97.64 98.43 1.63e-83 PDB 1FNK "Crystal Structure Analysis Of Chorismate Mutase Mutant C88kR90S" 100.00 127 97.64 97.64 1.12e-82 PDB 2CHS "Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analo" 100.00 127 100.00 100.00 2.83e-86 PDB 2CHT "Crystal Structures Of The Monofunctional Chorismate Mutase From Bacillus Subtilis And Its Complex With A Transition State Analo" 100.00 127 100.00 100.00 2.83e-86 PDB 3ZO8 "Wild-type Chorismate Mutase Of Bacillus Subtilis At 1.6 A Resolution" 100.00 127 100.00 100.00 2.83e-86 PDB 3ZOP "Arg90cit Chorismate Mutase Of Bacillus Subtilis At 1.6 A Resolution" 100.00 127 98.43 99.21 1.03e-84 PDB 3ZP4 "Arg90cit Chorismate Mutase Of Bacillus Subtilis In Complex With A Transition State Analog" 100.00 127 98.43 99.21 1.03e-84 PDB 3ZP7 "Arg90cit Chorismate Mutase Of Bacillus Subtilis In Complex With Chorismate And Prephenate" 100.00 127 98.43 99.21 1.03e-84 DBJ BAI85767 "chorismate mutase [Bacillus subtilis subsp. natto BEST195]" 100.00 134 100.00 100.00 2.67e-86 DBJ BAM52750 "chorismate mutase [Bacillus subtilis BEST7613]" 100.00 127 99.21 99.21 1.32e-85 DBJ BAM58325 "chorismate mutase [Bacillus subtilis BEST7003]" 99.21 126 99.21 99.21 9.94e-85 DBJ GAK79439 "chorismate mutase [Bacillus subtilis Miyagi-4]" 100.00 127 100.00 100.00 2.83e-86 EMBL CAB14185 "chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]" 100.00 127 99.21 99.21 1.32e-85 EMBL CCU58771 "Chorismate mutase II [Bacillus subtilis E1]" 100.00 127 100.00 100.00 2.83e-86 EMBL CEI57484 "chorismate mutase AroH [Bacillus subtilis]" 100.00 127 99.21 99.21 1.32e-85 EMBL CEJ77906 "chorismate mutase AroH [Bacillus sp.]" 100.00 127 99.21 99.21 1.32e-85 GB AAA20861 "AroH [Bacillus subtilis]" 100.00 127 99.21 99.21 1.32e-85 GB AAA22249 "chorismate mutase (aroH) [Bacillus subtilis]" 100.00 127 100.00 100.00 2.83e-86 GB ABN05305 "chorismate mutase [Bacillus subtilis]" 100.00 127 99.21 99.21 1.32e-85 GB ABN05308 "chorismate mutase [Bacillus subtilis]" 100.00 127 99.21 99.21 1.32e-85 GB ABN13175 "chorismate mutase [Bacillus subtilis subsp. subtilis str. 168]" 99.21 126 99.21 99.21 9.94e-85 REF NP_390150 "chorismate mutase AroH [Bacillus subtilis subsp. subtilis str. 168]" 100.00 127 99.21 99.21 1.32e-85 REF WP_003230594 "chorismate mutase [Bacillus subtilis]" 100.00 134 100.00 100.00 2.67e-86 REF WP_004398096 "chorismate mutase [Bacillus subtilis]" 100.00 127 97.64 99.21 2.41e-84 REF WP_004398675 "MULTISPECIES: chorismate mutase [Bacillales]" 100.00 127 100.00 100.00 2.83e-86 REF WP_009967606 "chorismate mutase [Bacillus subtilis]" 100.00 127 99.21 99.21 1.32e-85 SP P19080 "RecName: Full=Chorismate mutase AroH; Short=CM [Bacillus subtilis subsp. subtilis str. 168]" 100.00 127 99.21 99.21 1.32e-85 stop_ save_ ############# # Ligands # ############# save_PRE _Saveframe_category ligand _Mol_type non-polymer _Name_common "PRE (PREPHENIC ACID)" _BMRB_code . _PDB_code PRE _Molecular_mass 226.183 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 10:45:03 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O71 O71 O . 0 . ? O72 O72 O . 0 . ? C8 C8 C . 0 . ? C1' C1' C . 0 . ? O1' O1' O . 0 . ? C2' C2' C . 0 . ? O'L O'L O . 0 . ? O'M O'M O . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? HO4 HO4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? HO72 HO72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? HO2' HO2' H . 0 . ? 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 SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C7 ? ? SING C1 C8 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING C4 O4 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING O4 HO4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? DOUB C7 O71 ? ? SING C7 O72 ? ? SING O72 HO72 ? ? SING C8 C1' ? ? SING C8 H81 ? ? SING C8 H82 ? ? DOUB C1' O1' ? ? SING C1' C2' ? ? DOUB C2' O'L ? ? SING C2' O'M ? ? SING O'M HO2' ? ? 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 $BsCM_polypeptide 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 $BsCM_polypeptide 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_TL_BsCM _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM '[U-2H; U-13C; U-15N]' $PRE . mM . stop_ save_ save_DL-BsCM _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM '[U-13C; U-15N; U-<35% 2H]' $PRE . mM . stop_ save_ save_15N_BsCM_PRE _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BsCM_polypeptide . mM '[U-95% 15N]' $PRE . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY-TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-TROSY _Sample_label . save_ save_TOCSY-TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-TROSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_Backbone_chemical_shifts_of_BsCM_in_complex_with_prephenate _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY-TROSY TOCSY-TROSY stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'BsCM polypeptide_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 . 2 MET H H 8.430 0.010 1 2 . 2 MET N N 125.000 0.050 1 3 . 2 MET HA H 4.440 0.010 1 4 . 3 ILE H H 7.910 0.010 1 5 . 3 ILE N N 118.600 0.050 1 6 . 3 ILE HA H 5.310 0.010 1 7 . 4 ARG H H 9.360 0.010 1 8 . 4 ARG N N 119.200 0.050 1 9 . 4 ARG HA H 4.850 0.010 1 10 . 5 GLY H H 8.080 0.010 1 11 . 5 GLY N N 107.300 0.050 1 12 . 5 GLY HA2 H 3.530 0.010 1 13 . 6 ILE H H 9.300 0.010 1 14 . 6 ILE N N 122.600 0.050 1 15 . 6 ILE HA H 4.460 0.010 1 16 . 7 ARG H H 12.080 0.010 1 17 . 7 ARG N N 129.200 0.050 1 18 . 7 ARG HA H 5.150 0.010 1 19 . 8 GLY H H 7.760 0.010 1 20 . 8 GLY N N 100.200 0.050 1 21 . 8 GLY HA2 H 3.390 0.010 1 22 . 8 GLY HA3 H 4.870 0.010 1 23 . 9 ALA H H 8.590 0.010 1 24 . 9 ALA N N 124.900 0.050 1 25 . 9 ALA HA H 5.350 0.010 1 26 . 10 THR H H 9.220 0.010 1 27 . 10 THR N N 115.000 0.050 1 28 . 10 THR HA H 5.020 0.010 1 29 . 11 THR H H 8.160 0.010 1 30 . 11 THR N N 112.000 0.050 1 31 . 11 THR HA H 5.740 0.010 1 32 . 12 VAL H H 8.150 0.010 1 33 . 12 VAL N N 108.900 0.050 1 34 . 12 VAL HA H 4.740 0.010 1 35 . 13 GLU H H 9.720 0.010 1 36 . 13 GLU N N 120.100 0.050 1 37 . 13 GLU HA H 4.190 0.010 1 38 . 14 ARG H H 7.760 0.010 1 39 . 14 ARG N N 115.600 0.050 1 40 . 14 ARG HA H 4.430 0.010 1 41 . 15 ASP H H 8.580 0.010 1 42 . 15 ASP N N 118.900 0.050 1 43 . 15 ASP HA H 4.690 0.010 1 44 . 16 THR H H 7.590 0.010 1 45 . 16 THR N N 112.600 0.050 1 46 . 16 THR HA H 4.520 0.010 1 47 . 17 GLU H H 9.190 0.010 1 48 . 17 GLU N N 124.200 0.050 1 49 . 17 GLU HA H 4.470 0.010 1 50 . 18 GLU H H 8.860 0.010 1 51 . 18 GLU N N 115.800 0.050 1 52 . 18 GLU HA H 3.940 0.010 1 53 . 19 GLU H H 7.570 0.010 1 54 . 19 GLU N N 118.700 0.050 1 55 . 19 GLU HA H 4.150 0.010 1 56 . 20 ILE H H 8.200 0.010 1 57 . 20 ILE N N 117.600 0.050 1 58 . 20 ILE HA H 3.490 0.010 1 59 . 21 LEU H H 8.660 0.010 1 60 . 21 LEU N N 119.400 0.050 1 61 . 21 LEU HA H 3.940 0.010 1 62 . 22 GLN H H 8.120 0.010 1 63 . 22 GLN N N 118.600 0.050 1 64 . 22 GLN HA H 3.980 0.010 1 65 . 23 LYS H H 8.720 0.010 1 66 . 23 LYS N N 117.200 0.050 1 67 . 23 LYS HA H 4.110 0.010 1 68 . 24 THR H H 8.220 0.010 1 69 . 24 THR N N 118.400 0.050 1 70 . 24 THR HA H 3.500 0.010 1 71 . 25 LYS H H 8.330 0.010 1 72 . 25 LYS N N 122.300 0.050 1 73 . 25 LYS HA H 3.490 0.010 1 74 . 26 GLN H H 8.060 0.010 1 75 . 26 GLN N N 115.600 0.050 1 76 . 26 GLN HA H 4.070 0.010 1 77 . 27 LEU H H 7.600 0.010 1 78 . 27 LEU N N 120.500 0.050 1 79 . 27 LEU HA H 4.110 0.010 1 80 . 28 LEU H H 8.270 0.010 1 81 . 28 LEU N N 117.700 0.050 1 82 . 28 LEU HA H 3.680 0.010 1 83 . 29 GLU H H 8.850 0.010 1 84 . 29 GLU N N 115.800 0.050 1 85 . 29 GLU HA H 3.680 0.010 1 86 . 30 LYS H H 7.830 0.010 1 87 . 30 LYS N N 120.600 0.050 1 88 . 30 LYS HA H 4.310 0.010 1 89 . 31 ILE H H 8.320 0.010 1 90 . 31 ILE N N 119.900 0.050 1 91 . 31 ILE HA H 3.400 0.010 1 92 . 32 ILE H H 8.560 0.010 1 93 . 32 ILE N N 120.300 0.050 1 94 . 32 ILE HA H 3.700 0.010 1 95 . 33 GLU H H 8.230 0.010 1 96 . 33 GLU N N 120.600 0.050 1 97 . 33 GLU HA H 4.040 0.010 1 98 . 34 GLU H H 8.410 0.010 1 99 . 34 GLU N N 114.900 0.050 1 100 . 34 GLU HA H 4.050 0.010 1 101 . 35 ASN H H 7.820 0.010 1 102 . 35 ASN N N 111.700 0.050 1 103 . 35 ASN HA H 4.060 0.010 1 104 . 36 HIS H H 7.880 0.010 1 105 . 36 HIS N N 119.000 0.050 1 106 . 36 HIS HA H 4.380 0.010 1 107 . 37 THR H H 7.800 0.010 1 108 . 37 THR N N 116.500 0.050 1 109 . 37 THR HA H 3.930 0.010 1 110 . 38 LYS H H 8.940 0.010 1 111 . 38 LYS N N 128.400 0.050 1 112 . 38 LYS HA H 4.790 0.010 1 113 . 40 GLU H H 9.120 0.010 1 114 . 40 GLU N N 115.100 0.050 1 115 . 40 GLU HA H 3.820 0.010 1 116 . 41 ASP H H 7.710 0.010 1 117 . 41 ASP N N 119.100 0.050 1 118 . 41 ASP HA H 4.780 0.010 1 119 . 42 VAL H H 7.700 0.010 1 120 . 42 VAL N N 121.200 0.050 1 121 . 42 VAL HA H 3.990 0.010 1 122 . 43 VAL H H 9.010 0.010 1 123 . 43 VAL N N 128.100 0.050 1 124 . 44 GLN H H 7.330 0.010 1 125 . 44 GLN N N 105.300 0.050 1 126 . 45 MET H H 8.740 0.010 1 127 . 45 MET N N 117.400 0.050 1 128 . 45 MET HA H 5.200 0.010 1 129 . 46 LEU H H 8.290 0.010 1 130 . 46 LEU N N 121.000 0.050 1 131 . 46 LEU HA H 5.470 0.010 1 132 . 47 LEU H H 8.040 0.010 1 133 . 47 LEU N N 122.300 0.050 1 134 . 47 LEU HA H 5.480 0.010 1 135 . 48 SER H H 9.800 0.010 1 136 . 48 SER N N 117.100 0.050 1 137 . 48 SER HA H 6.160 0.010 1 138 . 49 ALA H H 7.830 0.010 1 139 . 49 ALA N N 118.800 0.050 1 140 . 49 ALA HA H 5.540 0.010 1 141 . 50 THR H H 8.080 0.010 1 142 . 50 THR N N 113.700 0.050 1 143 . 51 PRO HA H 8.080 0.010 1 144 . 51 PRO N N 116.600 0.050 1 145 . 53 LEU H H 6.980 0.010 1 146 . 53 LEU N N 119.200 0.050 1 147 . 53 LEU HA H 4.400 0.010 1 148 . 54 HIS H H 10.210 0.010 1 149 . 54 HIS N N 117.200 0.050 1 150 . 55 ALA H H 9.910 0.010 1 151 . 55 ALA N N 123.300 0.050 1 152 . 56 VAL H H 6.990 0.010 1 153 . 56 VAL N N 110.000 0.050 1 154 . 56 VAL HA H 4.060 0.010 1 155 . 57 PHE H H 7.470 0.010 1 156 . 57 PHE N N 121.500 0.050 1 157 . 59 ALA H H 6.000 0.010 1 158 . 59 ALA N N 114.300 0.050 1 159 . 59 ALA HA H 3.570 0.010 1 160 . 60 LYS H H 7.290 0.010 1 161 . 60 LYS N N 117.300 0.050 1 162 . 60 LYS HA H 3.970 0.010 1 163 . 61 ALA H H 7.600 0.010 1 164 . 61 ALA N N 118.400 0.050 1 165 . 61 ALA HA H 3.860 0.010 1 166 . 62 VAL H H 7.320 0.010 1 167 . 62 VAL N N 116.100 0.050 1 168 . 62 VAL HA H 3.080 0.010 1 169 . 63 ARG H H 6.690 0.010 1 170 . 63 ARG N N 111.400 0.050 1 171 . 63 ARG HA H 4.250 0.010 1 172 . 64 GLU H H 7.560 0.010 1 173 . 64 GLU N N 115.000 0.050 1 174 . 65 LEU H H 7.280 0.010 1 175 . 65 LEU N N 120.900 0.050 1 176 . 65 LEU HA H 4.300 0.010 1 177 . 66 SER H H 8.650 0.010 1 178 . 66 SER N N 119.500 0.050 1 179 . 68 TRP H H 8.020 0.010 1 180 . 68 TRP N N 121.100 0.050 1 181 . 68 TRP HA H 4.370 0.010 1 182 . 69 GLN H H 8.610 0.010 1 183 . 69 GLN N N 120.600 0.050 1 184 . 69 GLN HA H 3.700 0.010 1 185 . 70 TYR H H 8.600 0.010 1 186 . 70 TYR N N 114.700 0.050 1 187 . 71 VAL H H 7.190 0.010 1 188 . 71 VAL N N 124.000 0.050 1 189 . 71 VAL HA H 3.980 0.010 1 190 . 73 VAL H H 9.480 0.010 1 191 . 73 VAL N N 122.200 0.050 1 192 . 73 VAL HA H 5.560 0.010 1 193 . 74 THR H H 7.700 0.010 1 194 . 74 THR N N 118.300 0.050 1 195 . 74 THR HA H 4.830 0.010 1 196 . 75 CYS H H 8.170 0.010 1 197 . 75 CYS N N 119.900 0.050 1 198 . 75 CYS HA H 6.050 0.010 1 199 . 76 MET H H 8.110 0.010 1 200 . 76 MET N N 111.500 0.050 1 201 . 77 GLN H H 8.610 0.010 1 202 . 77 GLN N N 119.700 0.050 1 203 . 77 GLN HA H 4.730 0.010 1 204 . 78 GLU H H 8.220 0.010 1 205 . 78 GLU N N 127.700 0.050 1 206 . 79 MET H H 11.810 0.010 1 207 . 79 MET N N 126.900 0.050 1 208 . 79 MET HA H 3.970 0.010 1 209 . 80 ASP H H 9.200 0.010 1 210 . 80 ASP N N 122.000 0.050 1 211 . 80 ASP HA H 4.620 0.010 1 212 . 81 VAL H H 7.150 0.010 1 213 . 81 VAL N N 125.800 0.050 1 214 . 81 VAL HA H 4.460 0.010 1 215 . 82 THR H H 8.870 0.010 1 216 . 82 THR N N 127.700 0.050 1 217 . 82 THR HA H 3.960 0.010 1 218 . 84 GLY H H 8.470 0.010 1 219 . 84 GLY N N 109.300 0.050 1 220 . 84 GLY HA2 H 3.620 0.010 1 221 . 84 GLY HA3 H 4.250 0.010 1 222 . 85 LEU H H 8.330 0.010 1 223 . 85 LEU N N 126.500 0.050 1 224 . 85 LEU HA H 4.210 0.010 1 225 . 86 LYS H H 8.190 0.010 1 226 . 86 LYS N N 126.100 0.050 1 227 . 86 LYS HA H 4.270 0.010 1 228 . 87 LYS H H 9.590 0.010 1 229 . 87 LYS N N 118.900 0.050 1 230 . 87 LYS HA H 4.840 0.010 1 231 . 88 CYS H H 8.460 0.010 1 232 . 88 CYS N N 116.400 0.050 1 233 . 88 CYS HA H 5.150 0.010 1 234 . 89 ILE H H 8.460 0.010 1 235 . 89 ILE N N 132.400 0.050 1 236 . 89 ILE HA H 5.040 0.010 1 237 . 90 ARG H H 8.910 0.010 1 238 . 90 ARG N N 124.600 0.050 1 239 . 91 VAL H H 9.150 0.010 1 240 . 91 VAL N N 119.000 0.050 1 241 . 91 VAL HA H 5.140 0.010 1 242 . 92 MET H H 9.030 0.010 1 243 . 92 MET N N 126.500 0.050 1 244 . 92 MET HA H 5.200 0.010 1 245 . 93 MET H H 10.230 0.010 1 246 . 93 MET N N 133.900 0.050 1 247 . 93 MET HA H 4.700 0.010 1 248 . 94 THR H H 8.740 0.010 1 249 . 94 THR N N 126.000 0.050 1 250 . 94 THR HA H 4.840 0.010 1 251 . 95 VAL H H 9.250 0.010 1 252 . 95 VAL N N 121.200 0.050 1 253 . 95 VAL HA H 5.450 0.010 1 254 . 96 GLN H H 9.050 0.010 1 255 . 96 GLN N N 122.400 0.050 1 256 . 96 GLN HA H 5.120 0.010 1 257 . 97 THR H H 8.740 0.010 1 258 . 97 THR N N 122.900 0.050 1 259 . 97 THR HA H 4.630 0.010 1 260 . 98 ASP H H 8.670 0.010 1 261 . 98 ASP N N 126.600 0.050 1 262 . 98 ASP HA H 4.840 0.010 1 263 . 99 VAL H H 8.430 0.010 1 264 . 99 VAL N N 127.200 0.050 1 265 . 101 GLN H H 8.980 0.010 1 266 . 101 GLN N N 120.700 0.050 1 267 . 101 GLN HA H 3.700 0.010 1 268 . 102 ASP H H 8.590 0.010 1 269 . 102 ASP N N 114.600 0.050 1 270 . 102 ASP HA H 3.490 0.010 1 271 . 103 GLN H H 7.790 0.010 1 272 . 103 GLN N N 116.400 0.050 1 273 . 103 GLN HA H 4.330 0.010 1 274 . 104 ILE H H 6.700 0.010 1 275 . 104 ILE N N 123.900 0.050 1 276 . 104 ILE HA H 3.680 0.010 1 277 . 105 ARG H H 8.010 0.010 1 278 . 105 ARG N N 127.400 0.050 1 279 . 105 ARG HA H 4.430 0.010 1 280 . 106 HIS H H 8.200 0.010 1 281 . 106 HIS N N 126.300 0.050 1 282 . 106 HIS HA H 5.000 0.010 1 283 . 107 VAL H H 8.030 0.010 1 284 . 107 VAL N N 122.300 0.050 1 285 . 107 VAL HA H 4.240 0.010 1 286 . 108 TYR H H 8.360 0.010 1 287 . 108 TYR N N 127.300 0.050 1 288 . 108 TYR HA H 4.880 0.010 1 289 . 109 LEU H H 8.550 0.010 1 290 . 109 LEU N N 121.200 0.050 1 291 . 109 LEU HA H 4.830 0.010 1 292 . 110 GLU H H 8.940 0.010 1 293 . 110 GLU N N 113.700 0.050 1 294 . 110 GLU HA H 3.790 0.010 1 295 . 111 LYS H H 8.330 0.010 1 296 . 111 LYS N N 120.500 0.050 1 297 . 111 LYS HA H 4.340 0.010 1 298 . 112 ALA H H 8.320 0.010 1 299 . 112 ALA N N 118.100 0.050 1 300 . 112 ALA HA H 4.150 0.010 1 301 . 113 VAL H H 6.880 0.010 1 302 . 113 VAL N N 113.600 0.050 1 303 . 113 VAL HA H 3.830 0.010 1 304 . 114 VAL H H 6.470 0.010 1 305 . 114 VAL N N 111.200 0.050 1 306 . 114 VAL HA H 4.120 0.010 1 307 . 115 LEU H H 7.450 0.010 1 308 . 115 LEU N N 120.200 0.050 1 309 . 115 LEU HA H 4.130 0.010 1 310 . 116 ARG H H 7.900 0.010 1 311 . 116 ARG N N 116.300 0.050 1 312 . 116 ARG HA H 4.830 0.010 1 313 . 118 ASP H H 7.540 0.010 1 314 . 118 ASP N N 119.100 0.050 1 315 . 119 LEU H H 8.940 0.010 1 316 . 119 LEU N N 114.000 0.050 1 317 . 119 LEU HA H 4.300 0.010 1 318 . 120 SER H H 7.380 0.010 1 319 . 120 SER N N 113.600 0.050 1 320 . 120 SER HA H 4.280 0.010 1 321 . 121 LEU H H 8.470 0.010 1 322 . 121 LEU N N 124.600 0.050 1 323 . 122 THR H H 8.190 0.010 1 324 . 122 THR N N 114.400 0.050 1 325 . 123 LYS H H 8.390 0.010 1 326 . 123 LYS N N 123.900 0.050 1 327 . 123 LYS HA H 4.330 0.010 1 328 . 124 ASN H H 8.630 0.010 1 329 . 124 ASN N N 120.800 0.050 1 330 . 125 THR H H 8.180 0.010 1 331 . 125 THR N N 114.300 0.050 1 332 . 125 THR HA H 4.330 0.010 1 333 . 126 GLU H H 8.410 0.010 1 334 . 126 GLU N N 123.600 0.050 1 335 . 126 GLU HA H 4.310 0.010 1 336 . 127 LEU H H 7.890 0.010 1 337 . 127 LEU N N 128.700 0.050 1 338 . 127 LEU HA H 4.140 0.010 1 stop_ save_