data_18591 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR studies of the dimeric regulatory subunit IlvN of the E.coli Acetohydroxyacid synthase I (AHAS I) ; _BMRB_accession_number 18591 _BMRB_flat_file_name bmr18591.str _Entry_type original _Submission_date 2012-07-12 _Accession_date 2012-07-12 _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 Karanth Megha N. . 2 Sarma Siddhartha P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 387 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16687 'dimeric regulatory subunit (ilvN) of E.coli AHAS I' stop_ _Original_release_date 2012-07-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The coil-to-helix transition in IlvN regulates the allosteric control of Escherichia coli acetohydroxyacid synthase I ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23205845 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karanth Megha N. . 2 Sarma Siddhartha P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 52 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 70 _Page_last 83 _Year 2013 _Details . loop_ _Keyword 'AHAS I' NMR ilvN 'isoleucine, leucine and valine biosynthesis' valine stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ilvN _Enzyme_commission_number 2.2.1.6 loop_ _Mol_system_component_name _Mol_label 'ilvN polypeptide 1' $ilvN 'L-Valine 1' $entity_VAL 'ilvN polypeptide 2' $ilvN 'L-Valine 2' $entity_VAL stop_ _System_molecular_weight 11249.8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Regulation of the catalytic activity of the AHAS I holoenzyme' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ilvN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ilvN _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Isoleucine, leucine, valine biosynthesis, pantothenate biosynthesis.' 'branched amino acid biosynthesis' stop_ _Details 'REGULATORY SUBUNIT OF E.COLI AHAS I' ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GSMQNTTHDNVILELTVRNH PGVMTHVCGLFARRAFNVEG ILCLPIQDSDKSHIWLLVND DQRLEQMISQIDKLEDVVKV QRNQSDPTMFNKIAVFFQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 GLN 5 ASN 6 THR 7 THR 8 HIS 9 ASP 10 ASN 11 VAL 12 ILE 13 LEU 14 GLU 15 LEU 16 THR 17 VAL 18 ARG 19 ASN 20 HIS 21 PRO 22 GLY 23 VAL 24 MET 25 THR 26 HIS 27 VAL 28 CYS 29 GLY 30 LEU 31 PHE 32 ALA 33 ARG 34 ARG 35 ALA 36 PHE 37 ASN 38 VAL 39 GLU 40 GLY 41 ILE 42 LEU 43 CYS 44 LEU 45 PRO 46 ILE 47 GLN 48 ASP 49 SER 50 ASP 51 LYS 52 SER 53 HIS 54 ILE 55 TRP 56 LEU 57 LEU 58 VAL 59 ASN 60 ASP 61 ASP 62 GLN 63 ARG 64 LEU 65 GLU 66 GLN 67 MET 68 ILE 69 SER 70 GLN 71 ILE 72 ASP 73 LYS 74 LEU 75 GLU 76 ASP 77 VAL 78 VAL 79 LYS 80 VAL 81 GLN 82 ARG 83 ASN 84 GLN 85 SER 86 ASP 87 PRO 88 THR 89 MET 90 PHE 91 ASN 92 LYS 93 ILE 94 ALA 95 VAL 96 PHE 97 PHE 98 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB AAA62022 'Escherichia coli acetohydroxy acid synthase I, small subunit' . . . . . GB AAC76693 'acetolactate synthase I, small subunit [Escherichia coli str. K-12 substr. MG1655]' . . . . . REF NP_418126 'acetolactate synthase I, small subunit [Escherichia coli str. K-12 substr. MG1655]' . . . . . UNP P0ADF8 'Acetolactate synthase isozyme 1 small subunit,ilvN' . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_VAL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common VALINE _BMRB_code VAL _PDB_code VAL _Standard_residue_derivative . _Molecular_mass 117.146 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG1 CG1 C . 0 . ? CG2 CG2 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG11 HG11 H . 0 . ? HG12 HG12 H . 0 . ? HG13 HG13 H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG1 ? ? SING CB CG2 ? ? SING CB HB ? ? SING CG1 HG11 ? ? SING CG1 HG12 ? ? SING CG1 HG13 ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_VAL _Saveframe_category ligand _Mol_type non-polymer _Name_common VALINE _Molecular_mass 117.146 _Details . _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 _Strain _Gene_mnemonic $ilvN 'E. coli' 562 Eubacteria . Escherichia coli K-12 ilvN 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 $ilvN 'recombinant technology' . Escherichia coli . pET-21a(+) 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 $ilvN 0.4 mM '[U-98% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $entity_VAL 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 $ilvN 0.4 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' $entity_VAL 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_trHNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHNCACB' _Sample_label $sample_2 save_ save_3D_trCBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trCBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_2D_tr_1H-13C_HSQC_(AROMATIC)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D tr 1H-13C HSQC (AROMATIC)' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 303 . 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 '3D HNCA' '3D HN(CO)CA' '3D trHNCACB' '3D trCBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '2D tr 1H-13C HSQC (AROMATIC)' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ilvN polypeptide 1' _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 3 3 MET HA H 4.473 0.007 1 2 3 3 MET HB2 H 2.100 0.007 2 3 3 3 MET HB3 H 2.002 0.007 2 4 3 3 MET CA C 55.710 0.250 1 5 3 3 MET CB C 32.500 0.240 1 6 4 4 GLN H H 8.338 0.007 1 7 4 4 GLN HA H 4.325 0.007 1 8 4 4 GLN HB2 H 2.086 0.007 2 9 4 4 GLN HB3 H 1.968 0.007 2 10 4 4 GLN HE21 H 7.447 0.007 2 11 4 4 GLN HE22 H 6.797 0.007 2 12 4 4 GLN CA C 55.940 0.250 1 13 4 4 GLN CB C 29.470 0.240 1 14 4 4 GLN CG C 33.860 0.190 1 15 4 4 GLN N N 120.910 0.230 1 16 5 5 ASN H H 8.465 0.007 1 17 5 5 ASN HA H 4.807 0.007 1 18 5 5 ASN HB2 H 2.853 0.007 2 19 5 5 ASN HB3 H 2.753 0.007 2 20 5 5 ASN CA C 53.350 0.250 1 21 5 5 ASN CB C 38.920 0.240 1 22 5 5 ASN N N 119.880 0.230 1 23 6 6 THR H H 8.129 0.007 1 24 6 6 THR HA H 4.436 0.007 1 25 6 6 THR HB H 4.247 0.007 1 26 6 6 THR C C 174.630 0.170 1 27 6 6 THR CA C 61.860 0.250 1 28 6 6 THR CB C 69.760 0.240 1 29 6 6 THR N N 114.060 0.230 1 30 7 7 THR H H 8.099 0.007 1 31 7 7 THR HA H 4.330 0.007 1 32 7 7 THR HB H 4.213 0.007 1 33 7 7 THR CA C 61.880 0.250 1 34 7 7 THR CB C 69.790 0.240 1 35 7 7 THR N N 115.480 0.230 1 36 8 8 HIS H H 8.249 0.007 1 37 8 8 HIS HA H 4.705 0.007 1 38 8 8 HIS HB2 H 3.200 0.007 2 39 8 8 HIS HB3 H 3.036 0.007 2 40 8 8 HIS HD2 H 7.073 0.007 1 41 8 8 HIS C C 174.680 0.170 1 42 8 8 HIS CA C 55.850 0.250 1 43 8 8 HIS CB C 30.750 0.240 1 44 8 8 HIS CD2 C 121.000 0.200 1 45 8 8 HIS N N 120.940 0.230 1 46 9 9 ASP H H 8.414 0.007 1 47 9 9 ASP HA H 4.721 0.007 1 48 9 9 ASP HB2 H 2.781 0.007 2 49 9 9 ASP HB3 H 2.585 0.007 2 50 9 9 ASP C C 175.460 0.170 1 51 9 9 ASP CA C 54.450 0.250 1 52 9 9 ASP CB C 41.570 0.240 1 53 9 9 ASP N N 121.460 0.230 1 54 10 10 ASN H H 8.367 0.007 1 55 10 10 ASN HA H 5.251 0.007 1 56 10 10 ASN HB2 H 2.700 0.007 2 57 10 10 ASN HB3 H 2.597 0.007 2 58 10 10 ASN HD21 H 7.189 0.007 2 59 10 10 ASN HD22 H 6.893 0.007 2 60 10 10 ASN C C 174.510 0.170 1 61 10 10 ASN CA C 52.830 0.250 1 62 10 10 ASN CB C 41.110 0.240 1 63 10 10 ASN N N 118.330 0.230 1 64 10 10 ASN ND2 N 110.000 0.230 1 65 11 11 VAL H H 9.257 0.007 1 66 11 11 VAL HA H 4.443 0.007 1 67 11 11 VAL HB H 1.954 0.007 1 68 11 11 VAL HG1 H 0.878 0.007 2 69 11 11 VAL HG2 H 0.839 0.007 2 70 11 11 VAL C C 173.230 0.170 1 71 11 11 VAL CA C 60.800 0.250 1 72 11 11 VAL CB C 35.530 0.240 1 73 11 11 VAL CG1 C 20.820 0.190 2 74 11 11 VAL CG2 C 20.820 0.190 2 75 11 11 VAL N N 119.810 0.230 1 76 12 12 ILE H H 8.310 0.007 1 77 12 12 ILE HA H 5.475 0.007 1 78 12 12 ILE HB H 2.058 0.007 1 79 12 12 ILE HG12 H 1.720 0.007 2 80 12 12 ILE HG13 H 1.220 0.007 2 81 12 12 ILE HG2 H 1.157 0.007 1 82 12 12 ILE HD1 H 1.118 0.007 1 83 12 12 ILE C C 176.590 0.170 1 84 12 12 ILE CA C 58.770 0.250 1 85 12 12 ILE CB C 39.210 0.240 1 86 12 12 ILE CG1 C 28.810 0.190 1 87 12 12 ILE CG2 C 18.660 0.190 1 88 12 12 ILE CD1 C 13.870 0.190 1 89 12 12 ILE N N 122.570 0.230 1 90 13 13 LEU H H 9.422 0.007 1 91 13 13 LEU HA H 4.976 0.007 1 92 13 13 LEU HB2 H 1.618 0.007 2 93 13 13 LEU HB3 H 1.291 0.007 2 94 13 13 LEU HG H 1.647 0.007 1 95 13 13 LEU HD1 H 0.847 0.007 2 96 13 13 LEU HD2 H 0.792 0.007 2 97 13 13 LEU C C 174.890 0.170 1 98 13 13 LEU CA C 53.000 0.250 1 99 13 13 LEU CB C 44.590 0.240 1 100 13 13 LEU CG C 26.750 0.190 1 101 13 13 LEU CD1 C 25.310 0.190 2 102 13 13 LEU CD2 C 24.270 0.190 2 103 13 13 LEU N N 128.000 0.230 1 104 14 14 GLU H H 9.105 0.007 1 105 14 14 GLU HA H 5.194 0.007 1 106 14 14 GLU HB2 H 1.803 0.007 2 107 14 14 GLU HB3 H 1.727 0.007 2 108 14 14 GLU C C 175.210 0.170 1 109 14 14 GLU CA C 54.410 0.250 1 110 14 14 GLU CB C 33.300 0.240 1 111 14 14 GLU N N 123.120 0.230 1 112 15 15 LEU H H 9.628 0.007 1 113 15 15 LEU HA H 5.394 0.007 1 114 15 15 LEU HB2 H 1.534 0.007 2 115 15 15 LEU HB3 H 1.510 0.007 2 116 15 15 LEU HG H 1.687 0.007 1 117 15 15 LEU HD1 H 0.782 0.007 2 118 15 15 LEU HD2 H 0.754 0.007 2 119 15 15 LEU C C 176.290 0.170 1 120 15 15 LEU CA C 54.170 0.250 1 121 15 15 LEU CB C 45.220 0.240 1 122 15 15 LEU CG C 29.190 0.190 1 123 15 15 LEU CD1 C 28.250 0.190 2 124 15 15 LEU CD2 C 25.770 0.190 2 125 15 15 LEU N N 125.570 0.230 1 126 16 16 THR H H 8.660 0.007 1 127 16 16 THR HA H 5.024 0.007 1 128 16 16 THR HB H 3.765 0.007 1 129 16 16 THR HG2 H 0.975 0.007 1 130 16 16 THR C C 174.580 0.170 1 131 16 16 THR CA C 62.470 0.250 1 132 16 16 THR CB C 69.450 0.240 1 133 16 16 THR CG2 C 21.090 0.190 1 134 16 16 THR N N 118.820 0.230 1 135 17 17 VAL H H 8.992 0.007 1 136 17 17 VAL HA H 5.424 0.007 1 137 17 17 VAL HB H 2.320 0.007 1 138 17 17 VAL HG1 H 0.760 0.007 2 139 17 17 VAL HG2 H 0.536 0.007 2 140 17 17 VAL C C 174.590 0.170 1 141 17 17 VAL CA C 57.700 0.250 1 142 17 17 VAL CB C 35.880 0.240 1 143 17 17 VAL CG1 C 23.100 0.190 2 144 17 17 VAL CG2 C 19.380 0.190 2 145 17 17 VAL N N 118.240 0.230 1 146 18 18 ARG H H 8.444 0.007 1 147 18 18 ARG HA H 4.247 0.007 1 148 18 18 ARG HB2 H 1.479 0.007 2 149 18 18 ARG HB3 H 1.529 0.007 2 150 18 18 ARG HG2 H 1.658 0.007 2 151 18 18 ARG HG3 H 1.372 0.007 2 152 18 18 ARG HD2 H 3.149 0.007 2 153 18 18 ARG HD3 H 3.086 0.007 2 154 18 18 ARG C C 175.190 0.170 1 155 18 18 ARG CA C 56.990 0.250 1 156 18 18 ARG CB C 30.430 0.240 1 157 18 18 ARG CG C 28.080 0.190 1 158 18 18 ARG CD C 43.130 0.190 1 159 18 18 ARG N N 119.900 0.230 1 160 19 19 ASN H H 8.980 0.007 1 161 19 19 ASN HA H 4.579 0.007 1 162 19 19 ASN HB2 H 2.737 0.007 2 163 19 19 ASN HB3 H 2.737 0.007 2 164 19 19 ASN HD21 H 8.114 0.007 2 165 19 19 ASN HD22 H 7.365 0.007 2 166 19 19 ASN C C 173.560 0.170 1 167 19 19 ASN CA C 51.440 0.250 1 168 19 19 ASN CB C 36.010 0.240 1 169 19 19 ASN N N 121.240 0.230 1 170 19 19 ASN ND2 N 114.020 0.230 1 171 20 20 HIS H H 7.364 0.007 1 172 20 20 HIS HA H 4.910 0.007 1 173 20 20 HIS HB2 H 3.048 0.007 2 174 20 20 HIS HB3 H 2.897 0.007 2 175 20 20 HIS HD2 H 6.863 0.007 1 176 20 20 HIS CA C 52.540 0.250 1 177 20 20 HIS CB C 31.420 0.240 1 178 20 20 HIS CD2 C 119.750 0.200 1 179 20 20 HIS N N 120.900 0.230 1 180 21 21 PRO HA H 4.475 0.007 1 181 21 21 PRO HB2 H 2.030 0.007 2 182 21 21 PRO HB3 H 1.870 0.007 2 183 21 21 PRO C C 177.670 0.170 1 184 22 22 GLY H H 8.284 0.007 1 185 22 22 GLY HA2 H 4.374 0.007 2 186 22 22 GLY HA3 H 3.613 0.007 2 187 22 22 GLY C C 174.340 0.170 1 188 22 22 GLY CA C 46.210 0.250 1 189 22 22 GLY N N 109.140 0.230 1 190 23 23 VAL H H 7.275 0.007 1 191 23 23 VAL HA H 3.757 0.007 1 192 23 23 VAL HB H 1.950 0.007 1 193 23 23 VAL HG1 H 1.150 0.007 2 194 23 23 VAL HG2 H 0.960 0.007 2 195 23 23 VAL C C 178.250 0.170 1 196 23 23 VAL CA C 67.400 0.250 1 197 23 23 VAL CB C 33.050 0.240 1 198 23 23 VAL CG1 C 22.920 0.190 2 199 23 23 VAL CG2 C 19.960 0.190 2 200 23 23 VAL N N 123.230 0.230 1 201 24 24 MET H H 9.887 0.007 1 202 24 24 MET HA H 4.280 0.007 1 203 24 24 MET HB2 H 2.184 0.007 2 204 24 24 MET HB3 H 1.795 0.007 2 205 24 24 MET C C 178.410 0.170 1 206 24 24 MET CA C 56.920 0.250 1 207 24 24 MET CB C 32.010 0.240 1 208 24 24 MET N N 117.800 0.230 1 209 25 25 THR H H 7.204 0.007 1 210 25 25 THR HA H 3.998 0.007 1 211 25 25 THR HB H 3.598 0.007 1 212 25 25 THR HG2 H 1.081 0.007 1 213 25 25 THR C C 176.770 0.170 1 214 25 25 THR CA C 67.910 0.250 1 215 25 25 THR CB C 67.800 0.190 1 216 25 25 THR CG2 C 21.080 0.190 1 217 25 25 THR N N 114.340 0.230 1 218 26 26 HIS H H 7.652 0.007 1 219 26 26 HIS HA H 4.521 0.007 1 220 26 26 HIS HB2 H 3.320 0.007 2 221 26 26 HIS HB3 H 3.123 0.007 2 222 26 26 HIS HD2 H 7.014 0.007 1 223 26 26 HIS C C 178.450 0.170 1 224 26 26 HIS CA C 58.870 0.250 1 225 26 26 HIS CB C 30.740 0.240 1 226 26 26 HIS CD2 C 120.650 0.200 1 227 26 26 HIS N N 122.200 0.230 1 228 27 27 VAL H H 8.174 0.007 1 229 27 27 VAL HA H 3.475 0.007 1 230 27 27 VAL HB H 2.145 0.007 1 231 27 27 VAL HG1 H 0.876 0.007 2 232 27 27 VAL HG2 H 0.874 0.007 2 233 27 27 VAL C C 177.330 0.170 1 234 27 27 VAL CA C 67.140 0.250 1 235 27 27 VAL CB C 32.490 0.240 1 236 27 27 VAL CG1 C 21.220 0.190 2 237 27 27 VAL CG2 C 22.420 0.190 2 238 27 27 VAL N N 117.620 0.230 1 239 28 28 CYS H H 8.479 0.007 1 240 28 28 CYS HA H 4.237 0.007 1 241 28 28 CYS HB2 H 3.248 0.007 2 242 28 28 CYS HB3 H 2.745 0.007 2 243 28 28 CYS C C 177.450 0.170 1 244 28 28 CYS CA C 65.360 0.250 1 245 28 28 CYS CB C 26.280 0.240 1 246 28 28 CYS N N 113.570 0.230 1 247 29 29 GLY H H 8.293 0.007 1 248 29 29 GLY HA2 H 3.969 0.007 2 249 29 29 GLY HA3 H 3.969 0.007 2 250 29 29 GLY C C 175.970 0.170 1 251 29 29 GLY CA C 47.210 0.250 1 252 29 29 GLY N N 109.990 0.230 1 253 30 30 LEU H H 7.273 0.007 1 254 30 30 LEU HA H 4.013 0.007 1 255 30 30 LEU HB2 H 1.807 0.007 2 256 30 30 LEU HB3 H 1.262 0.007 2 257 30 30 LEU HG H 1.833 0.007 1 258 30 30 LEU HD1 H 0.730 0.007 2 259 30 30 LEU HD2 H 0.690 0.007 2 260 30 30 LEU C C 179.390 0.170 1 261 30 30 LEU CA C 58.100 0.250 1 262 30 30 LEU CB C 41.670 0.240 1 263 30 30 LEU CG C 26.650 0.190 1 264 30 30 LEU CD1 C 26.620 0.190 2 265 30 30 LEU CD2 C 23.470 0.190 2 266 30 30 LEU N N 121.540 0.230 1 267 31 31 PHE H H 6.967 0.007 1 268 31 31 PHE HA H 4.052 0.007 1 269 31 31 PHE HB2 H 3.710 0.007 2 270 31 31 PHE HB3 H 3.181 0.007 2 271 31 31 PHE HD1 H 7.069 0.007 3 272 31 31 PHE HD2 H 7.069 0.007 3 273 31 31 PHE HE1 H 6.567 0.007 3 274 31 31 PHE HE2 H 6.567 0.007 3 275 31 31 PHE C C 178.940 0.170 1 276 31 31 PHE CA C 61.620 0.250 1 277 31 31 PHE CB C 37.730 0.240 1 278 31 31 PHE CD1 C 132.700 0.200 5 279 31 31 PHE CD2 C 132.700 0.200 5 280 31 31 PHE CE1 C 130.660 0.200 3 281 31 31 PHE CE2 C 130.660 0.200 3 282 31 31 PHE N N 117.050 0.230 1 283 32 32 ALA H H 8.734 0.007 1 284 32 32 ALA HA H 3.876 0.007 1 285 32 32 ALA HB H 1.613 0.007 1 286 32 32 ALA C C 181.490 0.170 1 287 32 32 ALA CA C 56.030 0.250 1 288 32 32 ALA CB C 19.660 0.240 1 289 32 32 ALA N N 123.200 0.230 1 290 33 33 ARG H H 8.200 0.007 1 291 33 33 ARG HA H 4.181 0.007 1 292 33 33 ARG HB2 H 1.964 0.007 2 293 33 33 ARG HB3 H 1.906 0.007 2 294 33 33 ARG HG2 H 1.819 0.007 2 295 33 33 ARG HG3 H 1.759 0.007 2 296 33 33 ARG HD2 H 3.231 0.007 2 297 33 33 ARG HD3 H 3.167 0.007 2 298 33 33 ARG C C 177.090 0.170 1 299 33 33 ARG CA C 58.660 0.250 1 300 33 33 ARG CB C 30.080 0.240 1 301 33 33 ARG CG C 27.610 0.190 1 302 33 33 ARG CD C 43.510 0.190 1 303 33 33 ARG N N 117.070 0.230 1 304 34 34 ARG H H 7.113 0.007 1 305 34 34 ARG HA H 4.535 0.007 1 306 34 34 ARG HB2 H 2.181 0.007 2 307 34 34 ARG HB3 H 1.681 0.007 2 308 34 34 ARG HG2 H 1.747 0.007 2 309 34 34 ARG HG3 H 1.642 0.007 2 310 34 34 ARG HD2 H 3.169 0.007 2 311 34 34 ARG HD3 H 3.169 0.007 2 312 34 34 ARG C C 174.540 0.170 1 313 34 34 ARG CA C 54.160 0.250 1 314 34 34 ARG CB C 30.190 0.240 1 315 34 34 ARG CG C 27.260 0.190 1 316 34 34 ARG CD C 42.980 0.190 1 317 34 34 ARG N N 116.870 0.230 1 318 35 35 ALA H H 8.147 0.007 1 319 35 35 ALA HA H 3.715 0.007 1 320 35 35 ALA HB H 1.427 0.007 1 321 35 35 ALA C C 174.540 0.170 1 322 35 35 ALA CA C 53.130 0.250 1 323 35 35 ALA CB C 16.510 0.240 1 324 35 35 ALA N N 121.080 0.230 1 325 36 36 PHE H H 8.207 0.007 1 326 36 36 PHE HA H 4.812 0.007 1 327 36 36 PHE HB2 H 3.581 0.007 2 328 36 36 PHE HB3 H 2.620 0.007 2 329 36 36 PHE HD1 H 7.283 0.007 3 330 36 36 PHE HD2 H 7.283 0.007 3 331 36 36 PHE C C 174.880 0.170 1 332 36 36 PHE CA C 55.410 0.250 1 333 36 36 PHE CB C 41.380 0.240 1 334 36 36 PHE N N 121.290 0.230 1 335 37 37 ASN H H 9.189 0.007 1 336 37 37 ASN HA H 4.357 0.007 1 337 37 37 ASN HB2 H 2.653 0.007 2 338 37 37 ASN HB3 H 2.522 0.007 2 339 37 37 ASN HD21 H 7.723 0.007 2 340 37 37 ASN HD22 H 6.551 0.007 2 341 37 37 ASN C C 173.740 0.170 1 342 37 37 ASN CA C 55.090 0.250 1 343 37 37 ASN CB C 40.630 0.240 1 344 37 37 ASN N N 126.540 0.230 1 345 37 37 ASN ND2 N 116.460 0.230 1 346 38 38 VAL H H 8.323 0.007 1 347 38 38 VAL HA H 3.904 0.007 1 348 38 38 VAL HB H 1.644 0.007 1 349 38 38 VAL HG1 H 0.447 0.007 2 350 38 38 VAL HG2 H 0.205 0.007 2 351 38 38 VAL C C 175.960 0.170 1 352 38 38 VAL CA C 62.330 0.250 1 353 38 38 VAL CB C 31.850 0.240 1 354 38 38 VAL CG1 C 22.900 0.190 2 355 38 38 VAL CG2 C 20.120 0.190 2 356 38 38 VAL N N 123.630 0.230 1 357 39 39 GLU H H 8.080 0.007 1 358 39 39 GLU HA H 4.301 0.007 1 359 39 39 GLU HB2 H 1.882 0.007 2 360 39 39 GLU HB3 H 1.428 0.007 2 361 39 39 GLU C C 176.570 0.170 1 362 39 39 GLU CA C 57.040 0.250 1 363 39 39 GLU CB C 29.750 0.240 1 364 39 39 GLU N N 125.360 0.230 1 365 40 40 GLY H H 7.396 0.007 1 366 40 40 GLY HA2 H 4.598 0.007 2 367 40 40 GLY HA3 H 4.598 0.007 2 368 40 40 GLY C C 171.860 0.170 1 369 40 40 GLY CA C 43.580 0.250 1 370 40 40 GLY N N 104.170 0.230 1 371 41 41 ILE H H 8.445 0.007 1 372 41 41 ILE HA H 5.104 0.007 1 373 41 41 ILE HB H 1.385 0.007 1 374 41 41 ILE HG12 H 0.879 0.007 2 375 41 41 ILE HG13 H 1.221 0.007 2 376 41 41 ILE HG2 H 0.679 0.007 1 377 41 41 ILE HD1 H 0.598 0.007 1 378 41 41 ILE C C 174.350 0.170 1 379 41 41 ILE CA C 60.710 0.250 1 380 41 41 ILE CB C 44.270 0.240 1 381 41 41 ILE CG1 C 27.670 0.190 1 382 41 41 ILE CG2 C 17.280 0.190 1 383 41 41 ILE CD1 C 14.680 0.190 1 384 41 41 ILE N N 118.880 0.230 1 385 42 42 LEU H H 9.387 0.007 1 386 42 42 LEU HA H 5.498 0.007 1 387 42 42 LEU HB2 H 1.881 0.007 2 388 42 42 LEU HB3 H 1.204 0.007 2 389 42 42 LEU HG H 1.528 0.007 1 390 42 42 LEU HD1 H 1.068 0.007 2 391 42 42 LEU HD2 H -0.200 0.007 2 392 42 42 LEU C C 174.320 0.170 1 393 42 42 LEU CA C 54.440 0.250 1 394 42 42 LEU CB C 45.000 0.240 1 395 42 42 LEU CG C 28.010 0.190 1 396 42 42 LEU CD1 C 23.120 0.190 2 397 42 42 LEU CD2 C 25.950 0.190 2 398 42 42 LEU N N 128.010 0.230 1 399 43 43 CYS H H 9.825 0.007 1 400 43 43 CYS HA H 5.883 0.007 1 401 43 43 CYS HB2 H 2.688 0.007 2 402 43 43 CYS HB3 H 2.277 0.007 2 403 43 43 CYS C C 173.280 0.170 1 404 43 43 CYS CA C 56.910 0.250 1 405 43 43 CYS CB C 28.750 0.240 1 406 43 43 CYS N N 128.470 0.230 1 407 44 44 LEU H H 9.029 0.007 1 408 44 44 LEU HA H 5.302 0.007 1 409 44 44 LEU HB2 H 1.950 0.007 2 410 44 44 LEU HB3 H 1.790 0.007 2 411 44 44 LEU HG H 1.782 0.007 1 412 44 44 LEU HD1 H 1.321 0.007 2 413 44 44 LEU HD2 H 1.057 0.007 2 414 44 44 LEU CA C 50.920 0.250 1 415 44 44 LEU CB C 45.910 0.240 1 416 44 44 LEU CG C 26.870 0.190 1 417 44 44 LEU CD1 C 24.710 0.190 2 418 44 44 LEU CD2 C 26.540 0.190 2 419 44 44 LEU N N 127.490 0.230 1 420 45 45 PRO HA H 4.984 0.007 1 421 45 45 PRO HB2 H 2.260 0.007 2 422 45 45 PRO HB3 H 1.836 0.007 2 423 45 45 PRO HG2 H 2.012 0.007 2 424 45 45 PRO HG3 H 2.012 0.007 2 425 45 45 PRO HD2 H 3.988 0.007 2 426 45 45 PRO HD3 H 3.627 0.007 2 427 45 45 PRO C C 176.860 0.170 1 428 45 45 PRO CA C 62.420 0.250 1 429 45 45 PRO CB C 32.150 0.240 1 430 45 45 PRO CG C 27.310 0.190 1 431 45 45 PRO CD C 50.070 0.190 1 432 46 46 ILE H H 8.412 0.007 1 433 46 46 ILE HA H 4.121 0.007 1 434 46 46 ILE HB H 1.593 0.007 1 435 46 46 ILE HG12 H 1.345 0.007 2 436 46 46 ILE HG13 H 0.850 0.007 2 437 46 46 ILE HG2 H 0.850 0.007 1 438 46 46 ILE HD1 H 0.404 0.007 1 439 46 46 ILE C C 176.800 0.170 1 440 46 46 ILE CA C 61.360 0.250 1 441 46 46 ILE CB C 37.190 0.240 1 442 46 46 ILE CG1 C 28.230 0.190 1 443 46 46 ILE CG2 C 17.170 0.190 1 444 46 46 ILE CD1 C 13.620 0.190 1 445 46 46 ILE N N 124.090 0.230 1 446 47 47 GLN H H 8.761 0.007 1 447 47 47 GLN HA H 3.975 0.007 1 448 47 47 GLN HB2 H 2.032 0.007 2 449 47 47 GLN HB3 H 1.970 0.007 2 450 47 47 GLN HG2 H 2.374 0.007 2 451 47 47 GLN HG3 H 2.374 0.007 2 452 47 47 GLN CA C 57.490 0.250 1 453 47 47 GLN CB C 28.840 0.240 1 454 47 47 GLN CG C 33.610 0.190 1 455 47 47 GLN N N 129.990 0.230 1 456 48 48 ASP H H 8.894 0.007 1 457 48 48 ASP HA H 4.336 0.007 1 458 48 48 ASP HB2 H 2.901 0.007 2 459 48 48 ASP HB3 H 2.738 0.007 2 460 48 48 ASP C C 174.380 0.170 1 461 48 48 ASP CA C 55.420 0.250 1 462 48 48 ASP CB C 39.270 0.240 1 463 48 48 ASP N N 119.340 0.230 1 464 49 49 SER H H 7.823 0.007 1 465 49 49 SER HA H 4.921 0.007 1 466 49 49 SER HB2 H 3.886 0.007 2 467 49 49 SER HB3 H 3.694 0.007 2 468 49 49 SER C C 173.060 0.170 1 469 49 49 SER CA C 57.380 0.250 1 470 49 49 SER CB C 67.310 0.240 1 471 49 49 SER N N 112.040 0.230 1 472 50 50 ASP H H 8.360 0.007 1 473 50 50 ASP HA H 4.986 0.007 1 474 50 50 ASP HB2 H 3.139 0.007 2 475 50 50 ASP HB3 H 2.571 0.007 2 476 50 50 ASP C C 175.980 0.170 1 477 50 50 ASP CA C 52.910 0.250 1 478 50 50 ASP CB C 39.980 0.240 1 479 50 50 ASP N N 120.210 0.230 1 480 51 51 LYS H H 8.530 0.007 1 481 51 51 LYS HA H 5.266 0.007 1 482 51 51 LYS HB2 H 1.728 0.007 2 483 51 51 LYS HB3 H 1.728 0.007 2 484 51 51 LYS C C 176.200 0.170 1 485 51 51 LYS CA C 54.640 0.250 1 486 51 51 LYS CB C 37.140 0.240 1 487 51 51 LYS N N 118.160 0.230 1 488 52 52 SER H H 9.142 0.007 1 489 52 52 SER HA H 4.965 0.007 1 490 52 52 SER HB2 H 3.656 0.007 2 491 52 52 SER HB3 H 2.889 0.007 2 492 52 52 SER C C 171.530 0.170 1 493 52 52 SER CA C 58.190 0.250 1 494 52 52 SER CB C 65.950 0.240 1 495 52 52 SER N N 116.080 0.230 1 496 53 53 HIS H H 9.214 0.007 1 497 53 53 HIS HA H 5.199 0.007 1 498 53 53 HIS HB2 H 2.541 0.007 2 499 53 53 HIS HB3 H 2.496 0.007 2 500 53 53 HIS HD2 H 6.054 0.007 1 501 53 53 HIS C C 173.380 0.170 1 502 53 53 HIS CA C 53.630 0.250 1 503 53 53 HIS CB C 32.500 0.240 1 504 53 53 HIS CD2 C 118.850 0.200 1 505 53 53 HIS N N 123.940 0.230 1 506 54 54 ILE H H 8.865 0.007 1 507 54 54 ILE HA H 5.224 0.007 1 508 54 54 ILE HB H 1.588 0.007 1 509 54 54 ILE HG12 H 1.513 0.007 2 510 54 54 ILE HG13 H 0.867 0.007 2 511 54 54 ILE HG2 H 0.804 0.007 1 512 54 54 ILE HD1 H 0.800 0.007 1 513 54 54 ILE C C 174.020 0.170 1 514 54 54 ILE CA C 59.560 0.250 1 515 54 54 ILE CB C 41.660 0.240 1 516 54 54 ILE CG2 C 18.390 0.190 1 517 54 54 ILE CD1 C 15.420 0.190 1 518 54 54 ILE N N 121.770 0.230 1 519 55 55 TRP H H 9.992 0.007 1 520 55 55 TRP HA H 5.534 0.007 1 521 55 55 TRP HB2 H 3.249 0.007 2 522 55 55 TRP HB3 H 2.961 0.007 2 523 55 55 TRP HD1 H 6.896 0.007 1 524 55 55 TRP HE1 H 9.927 0.007 1 525 55 55 TRP HZ2 H 6.990 0.007 1 526 55 55 TRP HZ3 H 6.696 0.007 1 527 55 55 TRP HH2 H 6.756 0.007 1 528 55 55 TRP C C 175.430 0.170 1 529 55 55 TRP CA C 57.810 0.250 1 530 55 55 TRP CB C 32.610 0.240 1 531 55 55 TRP CD1 C 127.000 0.200 1 532 55 55 TRP CZ2 C 114.410 0.200 1 533 55 55 TRP CZ3 C 124.340 0.200 1 534 55 55 TRP CH2 C 118.680 0.200 1 535 55 55 TRP N N 128.040 0.230 1 536 55 55 TRP NE1 N 128.460 0.230 1 537 56 56 LEU H H 9.432 0.007 1 538 56 56 LEU HA H 5.072 0.007 1 539 56 56 LEU HB2 H 1.726 0.007 2 540 56 56 LEU HB3 H 1.016 0.007 2 541 56 56 LEU HG H 1.494 0.007 1 542 56 56 LEU HD1 H 0.624 0.007 2 543 56 56 LEU HD2 H 0.608 0.007 2 544 56 56 LEU C C 174.120 0.170 1 545 56 56 LEU CA C 52.860 0.250 1 546 56 56 LEU CB C 45.250 0.240 1 547 56 56 LEU CG C 26.480 0.190 1 548 56 56 LEU CD1 C 25.190 0.190 2 549 56 56 LEU CD2 C 26.480 0.190 2 550 56 56 LEU N N 121.950 0.230 1 551 57 57 LEU H H 8.371 0.007 1 552 57 57 LEU HA H 5.101 0.007 1 553 57 57 LEU HB2 H 0.880 0.007 2 554 57 57 LEU HB3 H 0.674 0.007 2 555 57 57 LEU HG H 1.054 0.007 1 556 57 57 LEU HD1 H 0.867 0.007 2 557 57 57 LEU HD2 H 0.474 0.007 2 558 57 57 LEU CA C 53.810 0.250 1 559 57 57 LEU CB C 42.690 0.240 1 560 57 57 LEU CG C 27.350 0.190 1 561 57 57 LEU CD1 C 23.820 0.190 2 562 57 57 LEU CD2 C 25.370 0.190 2 563 57 57 LEU N N 125.770 0.230 1 564 58 58 VAL H H 8.896 0.007 1 565 58 58 VAL HA H 4.783 0.007 1 566 58 58 VAL HB H 2.539 0.007 1 567 58 58 VAL HG1 H 0.806 0.007 2 568 58 58 VAL HG2 H 0.745 0.007 2 569 58 58 VAL C C 173.850 0.170 1 570 58 58 VAL CA C 58.580 0.250 1 571 58 58 VAL CB C 36.770 0.240 1 572 58 58 VAL CG1 C 18.870 0.190 2 573 58 58 VAL CG2 C 23.480 0.190 2 574 58 58 VAL N N 119.850 0.230 1 575 59 59 ASN H H 8.964 0.007 1 576 59 59 ASN HA H 5.021 0.007 1 577 59 59 ASN HB2 H 2.744 0.007 2 578 59 59 ASN HB3 H 2.691 0.007 2 579 59 59 ASN HD21 H 7.548 0.007 2 580 59 59 ASN HD22 H 6.892 0.007 2 581 59 59 ASN C C 174.660 0.170 1 582 59 59 ASN CA C 53.540 0.250 1 583 59 59 ASN CB C 39.790 0.240 1 584 59 59 ASN N N 120.050 0.230 1 585 59 59 ASN ND2 N 110.810 0.230 1 586 60 60 ASP H H 8.325 0.007 1 587 60 60 ASP HA H 4.671 0.007 1 588 60 60 ASP HB2 H 2.787 0.007 2 589 60 60 ASP HB3 H 2.405 0.007 2 590 60 60 ASP C C 175.750 0.170 1 591 60 60 ASP CA C 54.360 0.250 1 592 60 60 ASP CB C 40.590 0.240 1 593 60 60 ASP N N 119.190 0.230 1 594 61 61 ASP H H 7.890 0.007 1 595 61 61 ASP HA H 4.711 0.007 1 596 61 61 ASP HB2 H 2.803 0.007 2 597 61 61 ASP HB3 H 2.507 0.007 2 598 61 61 ASP CA C 53.660 0.250 1 599 61 61 ASP CB C 45.990 0.240 1 600 61 61 ASP N N 123.710 0.230 1 601 62 62 GLN HA H 4.231 0.007 1 602 62 62 GLN HB2 H 2.188 0.007 2 603 62 62 GLN HB3 H 2.188 0.007 2 604 62 62 GLN HG2 H 2.474 0.007 2 605 62 62 GLN HG3 H 2.474 0.007 2 606 62 62 GLN C C 177.670 0.170 1 607 62 62 GLN CA C 58.900 0.250 1 608 62 62 GLN CB C 28.350 0.240 1 609 63 63 ARG H H 9.572 0.007 1 610 63 63 ARG HA H 4.351 0.007 1 611 63 63 ARG HB2 H 1.888 0.007 2 612 63 63 ARG HB3 H 1.888 0.007 2 613 63 63 ARG C C 178.080 0.170 1 614 63 63 ARG CA C 57.370 0.250 1 615 63 63 ARG CB C 31.390 0.240 1 616 63 63 ARG N N 118.950 0.230 1 617 64 64 LEU H H 8.138 0.007 1 618 64 64 LEU HA H 3.983 0.007 1 619 64 64 LEU HB2 H 1.994 0.007 2 620 64 64 LEU HB3 H 1.902 0.007 2 621 64 64 LEU HG H 1.839 0.007 1 622 64 64 LEU HD1 H 1.073 0.007 2 623 64 64 LEU HD2 H 0.970 0.007 2 624 64 64 LEU C C 178.280 0.170 1 625 64 64 LEU CA C 58.570 0.250 1 626 64 64 LEU CB C 42.100 0.240 1 627 64 64 LEU CG C 27.490 0.190 1 628 64 64 LEU CD1 C 24.800 0.190 2 629 64 64 LEU CD2 C 25.280 0.190 2 630 64 64 LEU N N 119.790 0.230 1 631 65 65 GLU H H 8.275 0.007 1 632 65 65 GLU HA H 3.954 0.007 1 633 65 65 GLU HB2 H 2.109 0.007 2 634 65 65 GLU HB3 H 2.075 0.007 2 635 65 65 GLU HG2 H 2.337 0.007 2 636 65 65 GLU HG3 H 2.278 0.007 2 637 65 65 GLU C C 179.200 0.170 1 638 65 65 GLU CA C 60.280 0.250 1 639 65 65 GLU CB C 29.040 0.240 1 640 65 65 GLU CG C 36.150 0.190 1 641 65 65 GLU N N 118.450 0.230 1 642 66 66 GLN H H 7.897 0.007 1 643 66 66 GLN HA H 4.127 0.007 1 644 66 66 GLN HB2 H 2.118 0.007 2 645 66 66 GLN HB3 H 2.104 0.007 2 646 66 66 GLN HG2 H 2.445 0.007 2 647 66 66 GLN HG3 H 2.393 0.007 2 648 66 66 GLN C C 178.830 0.170 1 649 66 66 GLN CA C 58.520 0.250 1 650 66 66 GLN CB C 28.430 0.240 1 651 66 66 GLN CG C 34.320 0.190 1 652 66 66 GLN N N 117.860 0.230 1 653 67 67 MET H H 7.774 0.007 1 654 67 67 MET HA H 4.098 0.007 1 655 67 67 MET HB2 H 2.035 0.007 2 656 67 67 MET HB3 H 1.574 0.007 2 657 67 67 MET HG2 H 2.145 0.007 2 658 67 67 MET HG3 H 2.145 0.007 2 659 67 67 MET C C 178.400 0.170 1 660 67 67 MET CA C 57.920 0.250 1 661 67 67 MET CB C 31.910 0.240 1 662 67 67 MET CG C 31.760 0.190 1 663 67 67 MET N N 118.630 0.230 1 664 68 68 ILE H H 8.518 0.007 1 665 68 68 ILE HA H 3.377 0.007 1 666 68 68 ILE HB H 1.907 0.007 1 667 68 68 ILE HG12 H 1.761 0.007 2 668 68 68 ILE HG13 H 0.779 0.007 2 669 68 68 ILE HG2 H 0.855 0.007 1 670 68 68 ILE HD1 H 0.785 0.007 1 671 68 68 ILE C C 177.050 0.170 1 672 68 68 ILE CA C 66.520 0.250 1 673 68 68 ILE CB C 37.620 0.240 1 674 68 68 ILE CG1 C 30.180 0.190 1 675 68 68 ILE CG2 C 17.170 0.190 1 676 68 68 ILE CD1 C 13.790 0.190 1 677 68 68 ILE N N 120.130 0.230 1 678 69 69 SER H H 7.455 0.007 1 679 69 69 SER HA H 4.255 0.007 1 680 69 69 SER HB2 H 3.950 0.007 2 681 69 69 SER HB3 H 3.950 0.007 2 682 69 69 SER C C 176.370 0.170 1 683 69 69 SER CA C 61.260 0.250 1 684 69 69 SER CB C 62.910 0.240 1 685 69 69 SER N N 112.930 0.230 1 686 70 70 GLN H H 7.485 0.007 1 687 70 70 GLN HA H 4.026 0.007 1 688 70 70 GLN HB2 H 2.162 0.007 2 689 70 70 GLN HB3 H 2.043 0.007 2 690 70 70 GLN HG2 H 2.482 0.007 2 691 70 70 GLN HG3 H 2.304 0.007 2 692 70 70 GLN HE21 H 7.317 0.007 2 693 70 70 GLN HE22 H 6.595 0.007 2 694 70 70 GLN C C 178.940 0.170 1 695 70 70 GLN CA C 58.620 0.250 1 696 70 70 GLN CB C 29.180 0.240 1 697 70 70 GLN CG C 34.090 0.190 1 698 70 70 GLN N N 118.830 0.230 1 699 70 70 GLN NE2 N 110.290 0.230 1 700 71 71 ILE H H 8.346 0.007 1 701 71 71 ILE HA H 3.434 0.007 1 702 71 71 ILE HB H 1.903 0.007 1 703 71 71 ILE HG12 H 1.818 0.007 2 704 71 71 ILE HG13 H 0.737 0.007 2 705 71 71 ILE HG2 H 0.877 0.007 1 706 71 71 ILE HD1 H 0.663 0.007 1 707 71 71 ILE C C 177.010 0.170 1 708 71 71 ILE CA C 65.120 0.250 1 709 71 71 ILE CB C 38.320 0.240 1 710 71 71 ILE CG1 C 30.100 0.190 1 711 71 71 ILE CG2 C 19.480 0.190 1 712 71 71 ILE CD1 C 13.920 0.190 1 713 71 71 ILE N N 121.790 0.230 1 714 72 72 ASP H H 7.972 0.007 1 715 72 72 ASP HA H 4.162 0.007 1 716 72 72 ASP HB2 H 2.653 0.007 2 717 72 72 ASP HB3 H 2.546 0.007 2 718 72 72 ASP C C 176.500 0.170 1 719 72 72 ASP CA C 56.390 0.250 1 720 72 72 ASP CB C 42.170 0.240 1 721 72 72 ASP N N 116.020 0.230 1 722 73 73 LYS H H 6.863 0.007 1 723 73 73 LYS HA H 4.141 0.007 1 724 73 73 LYS HB2 H 1.969 0.007 2 725 73 73 LYS HB3 H 1.740 0.007 2 726 73 73 LYS HG2 H 1.521 0.007 2 727 73 73 LYS HG3 H 1.604 0.007 2 728 73 73 LYS HD2 H 1.628 0.007 2 729 73 73 LYS HD3 H 1.628 0.007 2 730 73 73 LYS HE2 H 2.979 0.007 2 731 73 73 LYS HE3 H 2.949 0.007 2 732 73 73 LYS C C 177.980 0.170 1 733 73 73 LYS CA C 55.740 0.250 1 734 73 73 LYS CB C 32.790 0.240 1 735 73 73 LYS CG C 24.910 0.190 1 736 73 73 LYS CD C 28.660 0.190 1 737 73 73 LYS CE C 42.280 0.190 1 738 73 73 LYS N N 112.810 0.230 1 739 74 74 LEU H H 7.581 0.007 1 740 74 74 LEU HA H 4.147 0.007 1 741 74 74 LEU HB2 H 2.039 0.007 2 742 74 74 LEU HB3 H 1.528 0.007 2 743 74 74 LEU HG H 1.959 0.007 1 744 74 74 LEU HD1 H 0.835 0.007 2 745 74 74 LEU HD2 H 0.782 0.007 2 746 74 74 LEU C C 179.000 0.170 1 747 74 74 LEU CA C 55.350 0.250 1 748 74 74 LEU CB C 40.870 0.240 1 749 74 74 LEU CG C 26.380 0.190 1 750 74 74 LEU CD1 C 26.090 0.190 2 751 74 74 LEU CD2 C 22.900 0.190 2 752 74 74 LEU N N 122.190 0.230 1 753 75 75 GLU H H 8.785 0.007 1 754 75 75 GLU HA H 3.962 0.007 1 755 75 75 GLU HB2 H 1.965 0.007 2 756 75 75 GLU HB3 H 1.919 0.007 2 757 75 75 GLU HG2 H 2.254 0.007 2 758 75 75 GLU HG3 H 2.254 0.007 2 759 75 75 GLU C C 177.510 0.170 1 760 75 75 GLU CA C 58.980 0.250 1 761 75 75 GLU CB C 29.570 0.240 1 762 75 75 GLU CG C 36.310 0.190 1 763 75 75 GLU N N 124.500 0.230 1 764 76 76 ASP H H 7.972 0.007 1 765 76 76 ASP HA H 4.562 0.007 1 766 76 76 ASP HB2 H 2.933 0.007 2 767 76 76 ASP HB3 H 2.494 0.007 2 768 76 76 ASP C C 174.990 0.170 1 769 76 76 ASP CA C 55.400 0.250 1 770 76 76 ASP CB C 42.910 0.240 1 771 76 76 ASP N N 116.020 0.230 1 772 77 77 VAL H H 7.387 0.007 1 773 77 77 VAL HA H 4.046 0.007 1 774 77 77 VAL HB H 2.263 0.007 1 775 77 77 VAL HG1 H 0.805 0.007 2 776 77 77 VAL HG2 H 0.729 0.007 2 777 77 77 VAL C C 174.780 0.170 1 778 77 77 VAL CA C 62.750 0.250 1 779 77 77 VAL CB C 31.860 0.240 1 780 77 77 VAL CG1 C 22.000 0.190 2 781 77 77 VAL CG2 C 21.600 0.190 2 782 77 77 VAL N N 119.370 0.230 1 783 78 78 VAL H H 8.778 0.007 1 784 78 78 VAL HA H 4.042 0.007 1 785 78 78 VAL HB H 1.750 0.007 1 786 78 78 VAL HG1 H 0.848 0.007 2 787 78 78 VAL HG2 H 0.687 0.007 2 788 78 78 VAL C C 176.400 0.170 1 789 78 78 VAL CA C 62.940 0.250 1 790 78 78 VAL CB C 32.570 0.240 1 791 78 78 VAL CG1 C 20.780 0.190 2 792 78 78 VAL CG2 C 20.500 0.190 2 793 78 78 VAL N N 125.890 0.230 1 794 79 79 LYS H H 7.607 0.007 1 795 79 79 LYS HA H 4.608 0.007 1 796 79 79 LYS HB2 H 1.708 0.007 2 797 79 79 LYS HB3 H 1.696 0.007 2 798 79 79 LYS HG2 H 1.368 0.007 2 799 79 79 LYS HG3 H 1.230 0.007 2 800 79 79 LYS HD2 H 1.595 0.007 2 801 79 79 LYS HD3 H 1.595 0.007 2 802 79 79 LYS HE2 H 2.839 0.007 2 803 79 79 LYS HE3 H 2.839 0.007 2 804 79 79 LYS C C 173.670 0.170 1 805 79 79 LYS CA C 56.170 0.250 1 806 79 79 LYS CB C 36.260 0.240 1 807 79 79 LYS CG C 24.830 0.190 1 808 79 79 LYS CD C 29.240 0.190 1 809 79 79 LYS CE C 42.080 0.190 1 810 79 79 LYS N N 118.700 0.230 1 811 80 80 VAL H H 8.648 0.007 1 812 80 80 VAL HA H 5.055 0.007 1 813 80 80 VAL HB H 1.942 0.007 1 814 80 80 VAL HG1 H 0.919 0.007 2 815 80 80 VAL HG2 H 0.834 0.007 2 816 80 80 VAL C C 173.350 0.170 1 817 80 80 VAL CA C 60.150 0.250 1 818 80 80 VAL CB C 33.980 0.240 1 819 80 80 VAL CG1 C 19.250 0.190 2 820 80 80 VAL CG2 C 22.000 0.190 2 821 80 80 VAL N N 122.600 0.230 1 822 81 81 GLN H H 8.901 0.007 1 823 81 81 GLN HA H 4.771 0.007 1 824 81 81 GLN HB2 H 2.257 0.007 2 825 81 81 GLN HB3 H 2.145 0.007 2 826 81 81 GLN HE21 H 7.512 0.007 2 827 81 81 GLN HE22 H 6.797 0.007 2 828 81 81 GLN C C 174.200 0.170 1 829 81 81 GLN CA C 54.350 0.250 1 830 81 81 GLN CB C 33.140 0.240 1 831 81 81 GLN CG C 34.180 0.190 1 832 81 81 GLN N N 123.000 0.230 1 833 81 81 GLN NE2 N 111.120 0.230 1 834 82 82 ARG H H 8.909 0.007 1 835 82 82 ARG HA H 4.820 0.007 1 836 82 82 ARG HB2 H 1.839 0.007 2 837 82 82 ARG HB3 H 1.656 0.007 2 838 82 82 ARG HG2 H 1.613 0.007 2 839 82 82 ARG HG3 H 1.480 0.007 2 840 82 82 ARG HD2 H 3.187 0.007 2 841 82 82 ARG HD3 H 3.111 0.007 2 842 82 82 ARG C C 175.680 0.170 1 843 82 82 ARG CA C 55.940 0.250 1 844 82 82 ARG CB C 31.980 0.240 1 845 82 82 ARG CG C 27.760 0.190 1 846 82 82 ARG N N 121.400 0.230 1 847 83 83 ASN H H 8.912 0.007 1 848 83 83 ASN HA H 4.855 0.007 1 849 83 83 ASN HB2 H 3.035 0.007 2 850 83 83 ASN HB3 H 2.760 0.007 2 851 83 83 ASN HD21 H 7.907 0.007 2 852 83 83 ASN HD22 H 7.055 0.007 2 853 83 83 ASN CA C 54.110 0.250 1 854 83 83 ASN CB C 39.120 0.240 1 855 83 83 ASN N N 121.490 0.230 1 856 84 84 GLN HA H 4.633 0.007 1 857 84 84 GLN HB2 H 2.334 0.007 2 858 84 84 GLN HB3 H 1.876 0.007 2 859 84 84 GLN C C 176.090 0.170 1 860 84 84 GLN CA C 55.160 0.250 1 861 84 84 GLN CB C 29.870 0.240 1 862 85 85 SER H H 7.974 0.007 1 863 85 85 SER HA H 4.531 0.007 1 864 85 85 SER HB2 H 3.984 0.007 2 865 85 85 SER HB3 H 3.857 0.007 2 866 85 85 SER C C 173.790 0.170 1 867 85 85 SER CA C 59.410 0.250 1 868 85 85 SER CB C 64.640 0.240 1 869 85 85 SER N N 115.370 0.230 1 870 86 86 ASP H H 8.587 0.007 1 871 86 86 ASP HA H 4.907 0.007 1 872 86 86 ASP HB2 H 2.806 0.007 2 873 86 86 ASP HB3 H 2.551 0.007 2 874 86 86 ASP CA C 51.960 0.250 1 875 86 86 ASP CB C 41.390 0.240 1 876 86 86 ASP N N 121.920 0.230 1 877 87 87 PRO HA H 4.464 0.007 1 878 87 87 PRO HB2 H 2.359 0.007 2 879 87 87 PRO HB3 H 2.069 0.007 2 880 87 87 PRO HG2 H 2.070 0.007 2 881 87 87 PRO HG3 H 2.013 0.007 2 882 87 87 PRO HD2 H 3.852 0.007 2 883 87 87 PRO HD3 H 3.776 0.007 2 884 87 87 PRO C C 178.380 0.170 1 885 87 87 PRO CA C 64.330 0.250 1 886 87 87 PRO CB C 32.200 0.240 1 887 87 87 PRO CG C 27.370 0.190 1 888 87 87 PRO CD C 50.600 0.190 1 889 88 88 THR H H 8.297 0.007 1 890 88 88 THR HA H 4.613 0.007 1 891 88 88 THR HB H 4.559 0.007 1 892 88 88 THR HG2 H 1.165 0.007 1 893 88 88 THR C C 176.360 0.170 1 894 88 88 THR CA C 61.790 0.250 1 895 88 88 THR CB C 69.100 0.240 1 896 88 88 THR CG2 C 21.600 0.190 1 897 88 88 THR N N 108.850 0.230 1 898 89 89 MET H H 7.707 0.007 1 899 89 89 MET HA H 3.801 0.007 1 900 89 89 MET HB2 H 1.785 0.007 2 901 89 89 MET HB3 H 1.785 0.007 2 902 89 89 MET HG2 H 2.070 0.007 2 903 89 89 MET HG3 H 2.070 0.007 2 904 89 89 MET C C 176.930 0.170 1 905 89 89 MET CA C 60.400 0.250 1 906 89 89 MET CB C 32.800 0.240 1 907 89 89 MET N N 120.590 0.230 1 908 90 90 PHE H H 8.653 0.007 1 909 90 90 PHE HA H 3.918 0.007 1 910 90 90 PHE HB2 H 3.005 0.007 2 911 90 90 PHE HB3 H 2.915 0.007 2 912 90 90 PHE HD1 H 7.213 0.007 3 913 90 90 PHE HD2 H 7.213 0.007 3 914 90 90 PHE HE1 H 7.075 0.007 3 915 90 90 PHE HE2 H 7.075 0.007 3 916 90 90 PHE C C 177.810 0.170 1 917 90 90 PHE CA C 63.090 0.250 1 918 90 90 PHE CB C 37.540 0.240 1 919 90 90 PHE CD1 C 132.040 0.200 3 920 90 90 PHE CD2 C 132.040 0.200 3 921 90 90 PHE CE1 C 132.700 0.200 5 922 90 90 PHE CE2 C 132.700 0.200 5 923 90 90 PHE N N 116.080 0.230 1 924 91 91 ASN H H 7.615 0.007 1 925 91 91 ASN HA H 4.460 0.007 1 926 91 91 ASN HB2 H 2.906 0.007 2 927 91 91 ASN HB3 H 2.860 0.007 2 928 91 91 ASN HD21 H 7.653 0.007 2 929 91 91 ASN HD22 H 7.025 0.007 2 930 91 91 ASN C C 177.530 0.170 1 931 91 91 ASN CA C 56.300 0.250 1 932 91 91 ASN CB C 37.960 0.240 1 933 91 91 ASN N N 119.600 0.230 1 934 91 91 ASN ND2 N 111.180 0.230 1 935 92 92 LYS H H 7.635 0.007 1 936 92 92 LYS HA H 3.795 0.007 1 937 92 92 LYS HB2 H 1.776 0.007 2 938 92 92 LYS HB3 H 1.776 0.007 2 939 92 92 LYS HG2 H 1.416 0.007 2 940 92 92 LYS HG3 H 1.416 0.007 2 941 92 92 LYS HD2 H 1.560 0.007 2 942 92 92 LYS HD3 H 1.560 0.007 2 943 92 92 LYS C C 178.290 0.170 1 944 92 92 LYS CA C 59.490 0.250 1 945 92 92 LYS CB C 32.570 0.240 1 946 92 92 LYS N N 118.470 0.230 1 947 93 93 ILE H H 7.483 0.007 1 948 93 93 ILE HA H 3.505 0.007 1 949 93 93 ILE HB H 1.618 0.007 1 950 93 93 ILE HG12 H 1.599 0.007 2 951 93 93 ILE HG13 H 0.614 0.007 2 952 93 93 ILE HG2 H 0.872 0.007 1 953 93 93 ILE HD1 H 0.138 0.007 1 954 93 93 ILE C C 176.990 0.170 1 955 93 93 ILE CA C 64.780 0.250 1 956 93 93 ILE CB C 38.580 0.240 1 957 93 93 ILE CG1 C 29.230 0.190 1 958 93 93 ILE CG2 C 19.120 0.190 1 959 93 93 ILE CD1 C 14.120 0.190 1 960 93 93 ILE N N 116.010 0.230 1 961 94 94 ALA H H 7.642 0.007 1 962 94 94 ALA HA H 4.128 0.007 1 963 94 94 ALA HB H 1.578 0.007 1 964 94 94 ALA CA C 54.730 0.250 1 965 94 94 ALA CB C 18.480 0.240 1 966 94 94 ALA N N 119.600 0.230 1 967 95 95 VAL H H 7.140 0.007 1 968 95 95 VAL HA H 3.662 0.007 1 969 95 95 VAL HB H 1.873 0.007 1 970 95 95 VAL HG1 H 0.830 0.007 2 971 95 95 VAL HG2 H 0.604 0.007 2 972 95 95 VAL CA C 64.690 0.250 1 973 95 95 VAL CB C 31.550 0.240 1 974 95 95 VAL CG1 C 21.660 0.190 2 975 95 95 VAL CG2 C 20.940 0.190 2 976 95 95 VAL N N 114.580 0.230 1 977 96 96 PHE H H 7.305 0.007 1 978 96 96 PHE HA H 4.025 0.007 1 979 96 96 PHE HB2 H 2.374 0.007 2 980 96 96 PHE HB3 H 2.374 0.007 2 981 96 96 PHE HD1 H 7.300 0.007 3 982 96 96 PHE HD2 H 7.300 0.007 3 983 96 96 PHE HE1 H 6.784 0.007 3 984 96 96 PHE HE2 H 6.784 0.007 3 985 96 96 PHE C C 175.920 0.170 1 986 96 96 PHE CA C 59.400 0.250 1 987 96 96 PHE CB C 39.240 0.240 1 988 96 96 PHE CE1 C 130.850 0.200 5 989 96 96 PHE CE2 C 130.850 0.200 5 990 96 96 PHE N N 116.900 0.230 1 991 97 97 PHE H H 7.401 0.007 1 992 97 97 PHE HA H 4.584 0.007 1 993 97 97 PHE HB2 H 3.031 0.007 2 994 97 97 PHE HB3 H 2.320 0.007 2 995 97 97 PHE HD1 H 6.974 0.007 3 996 97 97 PHE HD2 H 6.974 0.007 3 997 97 97 PHE HE1 H 6.799 0.007 3 998 97 97 PHE HE2 H 6.799 0.007 3 999 97 97 PHE C C 174.040 0.170 1 1000 97 97 PHE CA C 57.950 0.250 1 1001 97 97 PHE CB C 40.380 0.240 1 1002 97 97 PHE CD1 C 132.570 0.200 3 1003 97 97 PHE CD2 C 132.570 0.200 3 1004 97 97 PHE CE1 C 130.850 0.200 5 1005 97 97 PHE CE2 C 130.850 0.200 5 1006 97 97 PHE N N 116.350 0.230 1 1007 98 98 GLN H H 7.579 0.007 1 1008 98 98 GLN HA H 4.330 0.007 1 1009 98 98 GLN HB2 H 2.333 0.007 2 1010 98 98 GLN HB3 H 2.061 0.007 2 1011 98 98 GLN HE21 H 7.456 0.007 2 1012 98 98 GLN HE22 H 6.611 0.007 2 1013 98 98 GLN CA C 57.460 0.250 1 1014 98 98 GLN CB C 30.560 0.240 1 1015 98 98 GLN CG C 34.420 0.190 1 1016 98 98 GLN N N 124.180 0.230 1 stop_ save_