data_16038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the phosphorylated form of OdhI, pOdhI. ; _BMRB_accession_number 16038 _BMRB_flat_file_name bmr16038.str _Entry_type original _Submission_date 2008-11-20 _Accession_date 2008-11-20 _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 Barthe Philippe P.B. . 2 Roumestand Christian C.R. . 3 Canova Marc M.C. . 4 Hurard Corinne C.H. . 5 Molle Virginie V.M. . 6 Cohen-Gonsaud Martin M.C.G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 765 "13C chemical shifts" 408 "15N chemical shifts" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-04-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16039 'NMR structure of the unphosphorylated form of OdhI,OdhI.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dynamic and Structural Characterization of a Bacterial FHA Protein Reveals a New Autoinhibition Mechanism' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19368890 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barthe Philippe . . 2 Roumestand Christian . . 3 Canova Marc J. . 4 Kremer Laurent . . 5 Hurard Corinne . . 6 Molle Virginie . . 7 Cohen-Gonsaud Martin . . stop_ _Journal_abbreviation Structure _Journal_volume 17 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 568 _Page_last 578 _Year 2009 _Details . loop_ _Keyword FHA 'Forkhead-associated domain' GarA 'Kinase substrate' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pOdhI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pOdhI $pOdhI 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_pOdhI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pOdhI _Molecular_mass 15700.225 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; MSDNNGTPEPQVETXSVFRA DLLKEMESSTGTAPASTGAE NLPAGSALLVVKRGPNAGAR FLLDQPTTTAGRHPESDIFL DDVTVSRRHAEFRINEGEFE VVDVGSLNGTYVNREPRNAQ VMQTGDEIQIGKFRLVFLAG PAE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASP 4 ASN 5 ASN 6 GLY 7 THR 8 PRO 9 GLU 10 PRO 11 GLN 12 VAL 13 GLU 14 THR 15 TPO 16 SER 17 VAL 18 PHE 19 ARG 20 ALA 21 ASP 22 LEU 23 LEU 24 LYS 25 GLU 26 MET 27 GLU 28 SER 29 SER 30 THR 31 GLY 32 THR 33 ALA 34 PRO 35 ALA 36 SER 37 THR 38 GLY 39 ALA 40 GLU 41 ASN 42 LEU 43 PRO 44 ALA 45 GLY 46 SER 47 ALA 48 LEU 49 LEU 50 VAL 51 VAL 52 LYS 53 ARG 54 GLY 55 PRO 56 ASN 57 ALA 58 GLY 59 ALA 60 ARG 61 PHE 62 LEU 63 LEU 64 ASP 65 GLN 66 PRO 67 THR 68 THR 69 THR 70 ALA 71 GLY 72 ARG 73 HIS 74 PRO 75 GLU 76 SER 77 ASP 78 ILE 79 PHE 80 LEU 81 ASP 82 ASP 83 VAL 84 THR 85 VAL 86 SER 87 ARG 88 ARG 89 HIS 90 ALA 91 GLU 92 PHE 93 ARG 94 ILE 95 ASN 96 GLU 97 GLY 98 GLU 99 PHE 100 GLU 101 VAL 102 VAL 103 ASP 104 VAL 105 GLY 106 SER 107 LEU 108 ASN 109 GLY 110 THR 111 TYR 112 VAL 113 ASN 114 ARG 115 GLU 116 PRO 117 ARG 118 ASN 119 ALA 120 GLN 121 VAL 122 MET 123 GLN 124 THR 125 GLY 126 ASP 127 GLU 128 ILE 129 GLN 130 ILE 131 GLY 132 LYS 133 PHE 134 ARG 135 LEU 136 VAL 137 PHE 138 LEU 139 ALA 140 GLY 141 PRO 142 ALA 143 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 16039 OdhI 100.00 143 99.30 99.30 8.67e-97 PDB 2KB3 "Nmr Structure Of The Phosphorylated Form Of Odhi, Podhi" 100.00 143 100.00 100.00 1.15e-96 PDB 2KB4 "Nmr Structure Of The Unphosphorylated Form Of Odhi, Odhi." 100.00 143 99.30 99.30 8.67e-97 PDB 4QCJ "Crystal Structure Of Odhi From Corynebacterium Glutamicum" 100.00 143 99.30 99.30 8.67e-97 DBJ BAB98834 "FHA-domain-containing proteins [Corynebacterium glutamicum ATCC 13032]" 100.00 143 99.30 99.30 8.67e-97 DBJ BAF54493 "hypothetical protein cgR_1501 [Corynebacterium glutamicum R]" 100.00 143 99.30 99.30 8.67e-97 EMBL CAF21450 "PUTATIVE SIGNAL TRANSDUCTION PROTEIN, FHA DOMAIN [Corynebacterium glutamicum ATCC 13032]" 100.00 143 99.30 99.30 8.67e-97 EMBL CCH24605 "signal transduction protein, FHA-domain-containing protein [Corynebacterium glutamicum K051]" 100.00 143 99.30 99.30 8.67e-97 GB AGN19176 "hypothetical protein C624_07995 [Corynebacterium glutamicum SCgG1]" 100.00 143 99.30 99.30 8.67e-97 GB AGN22201 "hypothetical protein C629_08005 [Corynebacterium glutamicum SCgG2]" 100.00 143 99.30 99.30 8.67e-97 GB AGT05407 "putative signal transduction FHA-domain protein [Corynebacterium glutamicum MB001]" 100.00 143 99.30 99.30 8.67e-97 GB AIK85116 "oxoglutarate dehydrogenase inhibitor [Corynebacterium glutamicum]" 100.00 143 99.30 99.30 8.67e-97 GB AIK87900 "oxoglutarate dehydrogenase inhibitor [Corynebacterium glutamicum]" 100.00 143 99.30 99.30 8.67e-97 REF NP_600658 "FHA-domain-containing protein [Corynebacterium glutamicum ATCC 13032]" 100.00 143 99.30 99.30 8.67e-97 REF WP_003856253 "MULTISPECIES: oxoglutarate dehydrogenase inhibitor [Corynebacterium]" 100.00 143 99.30 99.30 8.67e-97 SP Q8NQJ3 "RecName: Full=Oxoglutarate dehydrogenase inhibitor" 100.00 143 99.30 99.30 8.67e-97 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common PHOSPHOTHREONINE _BMRB_code . _PDB_code TPO _Standard_residue_derivative TPO _Molecular_mass 199.099 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:05:22 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C N 0 . ? CA CA C S 0 . ? CB CB C R 0 . ? CG2 CG2 C N 0 . ? H H H N 0 . ? H2 H2 H N 0 . ? HA HA H N 0 . ? HB HB H N 0 . ? HG21 HG21 H N 0 . ? HG22 HG22 H N 0 . ? HG23 HG23 H N 0 . ? HOP2 HOP2 H N 0 . ? HOP3 HOP3 H N 0 . ? HXT HXT H N 0 . ? N N N N 0 . ? O O O N 0 . ? O1P O1P O N 0 . ? O2P O2P O N 0 . ? O3P O3P O N 0 . ? OG1 OG1 O N 0 . ? OXT OXT O N 0 . ? P P P N 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 CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $pOdhI 'Corynebacterium glutamicum' 1718 Bacteria . Corynebacterium glutamicum odhI 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 $pOdhI 'recombinant technology' . Escherichia coli . pET15b-TEV 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 $pOdhI 0.3 mM '[U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pOdhI 0.3 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 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 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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 'ionic strength' 0.15 . M pH 6.2 . pH pressure 1 . atm temperature 293 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D HNCA' 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 pOdhI _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 1 1 MET C C 176.220 0.001 1 2 1 1 MET CA C 55.890 0.001 1 3 1 1 MET CB C 32.630 0.001 1 4 2 2 SER H H 8.404 0.001 1 5 2 2 SER HA H 4.430 0.001 1 6 2 2 SER HB2 H 3.870 0.001 2 7 2 2 SER HB3 H 3.870 0.001 2 8 2 2 SER C C 174.220 0.001 1 9 2 2 SER CA C 58.650 0.001 1 10 2 2 SER CB C 64.280 0.001 1 11 2 2 SER N N 116.880 0.001 1 12 3 3 ASP H H 8.314 0.001 1 13 3 3 ASP HA H 4.594 0.001 1 14 3 3 ASP HB2 H 2.691 0.001 2 15 3 3 ASP HB3 H 2.644 0.001 2 16 3 3 ASP C C 176.070 0.001 1 17 3 3 ASP CA C 54.580 0.001 1 18 3 3 ASP CB C 41.530 0.001 1 19 3 3 ASP N N 122.210 0.001 1 20 4 4 ASN H H 8.326 0.001 1 21 4 4 ASN HA H 4.748 0.001 1 22 4 4 ASN HB2 H 2.829 0.001 2 23 4 4 ASN HB3 H 2.678 0.001 2 24 4 4 ASN C C 175.130 0.001 1 25 4 4 ASN CA C 53.430 0.001 1 26 4 4 ASN CB C 38.920 0.001 1 27 4 4 ASN N N 118.670 0.001 1 28 5 5 ASN H H 8.467 0.001 1 29 5 5 ASN HA H 4.702 0.001 1 30 5 5 ASN HB2 H 2.841 0.001 2 31 5 5 ASN HB3 H 2.776 0.001 2 32 5 5 ASN C C 175.700 0.001 1 33 5 5 ASN CA C 53.610 0.001 1 34 5 5 ASN CB C 39.090 0.001 1 35 5 5 ASN N N 119.070 0.001 1 36 6 6 GLY H H 8.333 0.001 1 37 6 6 GLY HA2 H 3.960 0.001 2 38 6 6 GLY HA3 H 3.960 0.001 2 39 6 6 GLY C C 174.050 0.001 1 40 6 6 GLY CA C 45.390 0.001 1 41 6 6 GLY N N 109.000 0.001 1 42 7 7 THR H H 8.076 0.001 1 43 7 7 THR HA H 4.591 0.001 1 44 7 7 THR HB H 4.128 0.001 1 45 7 7 THR HG2 H 1.222 0.001 . 46 7 7 THR C C 172.840 0.001 1 47 7 7 THR CA C 60.050 0.001 1 48 7 7 THR N N 116.910 0.001 1 49 8 8 PRO HA H 4.414 0.001 1 50 8 8 PRO HD2 H 3.860 0.001 2 51 8 8 PRO HD3 H 3.697 0.001 2 52 8 8 PRO C C 176.690 0.001 1 53 8 8 PRO CA C 63.090 0.001 1 54 8 8 PRO CB C 32.290 0.001 1 55 9 9 GLU H H 8.467 0.001 1 56 9 9 GLU HA H 4.527 0.001 1 57 9 9 GLU HB2 H 2.017 0.001 2 58 9 9 GLU HB3 H 1.864 0.001 2 59 9 9 GLU HG2 H 2.311 0.001 2 60 9 9 GLU HG3 H 2.272 0.001 2 61 9 9 GLU C C 174.680 0.001 1 62 9 9 GLU CA C 54.550 0.001 1 63 9 9 GLU N N 122.910 0.001 1 64 10 10 PRO HA H 4.371 0.001 1 65 10 10 PRO HB2 H 2.261 0.001 2 66 10 10 PRO HB3 H 1.834 0.001 2 67 10 10 PRO HD2 H 3.797 0.001 2 68 10 10 PRO HD3 H 3.663 0.001 2 69 10 10 PRO C C 176.820 0.001 1 70 10 10 PRO CA C 63.300 0.001 1 71 10 10 PRO CB C 32.290 0.001 1 72 11 11 GLN H H 8.543 0.001 1 73 11 11 GLN HA H 4.334 0.001 1 74 11 11 GLN HB2 H 2.049 0.001 2 75 11 11 GLN HB3 H 1.957 0.001 2 76 11 11 GLN HE21 H 7.580 0.001 2 77 11 11 GLN HE22 H 6.895 0.001 2 78 11 11 GLN HG2 H 2.369 0.001 2 79 11 11 GLN HG3 H 2.353 0.001 2 80 11 11 GLN C C 176.010 0.001 1 81 11 11 GLN CA C 55.710 0.001 1 82 11 11 GLN CB C 29.520 0.001 1 83 11 11 GLN N N 121.100 0.001 1 84 11 11 GLN NE2 N 113.110 0.001 1 85 12 12 VAL H H 8.201 0.001 1 86 12 12 VAL HA H 4.144 0.001 1 87 12 12 VAL HB H 2.048 0.001 1 88 12 12 VAL HG1 H 0.905 0.001 . 89 12 12 VAL HG2 H 0.905 0.001 . 90 12 12 VAL C C 175.940 0.001 1 91 12 12 VAL CA C 62.110 0.001 1 92 12 12 VAL CB C 32.800 0.001 1 93 12 12 VAL N N 122.070 0.001 1 94 13 13 GLU H H 8.593 0.001 1 95 13 13 GLU HA H 4.329 0.001 1 96 13 13 GLU HB2 H 2.036 0.001 2 97 13 13 GLU HB3 H 1.905 0.001 2 98 13 13 GLU HG2 H 2.303 0.001 2 99 13 13 GLU HG3 H 2.281 0.001 2 100 13 13 GLU C C 176.720 0.001 1 101 13 13 GLU CA C 56.830 0.001 1 102 13 13 GLU CB C 30.860 0.001 1 103 13 13 GLU N N 124.660 0.001 1 104 14 14 THR H H 8.138 0.001 1 105 14 14 THR HA H 4.035 0.001 1 106 14 14 THR HB H 4.111 0.001 1 107 14 14 THR HG2 H 1.352 0.001 . 108 14 14 THR C C 172.990 0.001 1 109 14 14 THR CA C 63.380 0.001 1 110 14 14 THR CB C 69.980 0.001 1 111 14 14 THR N N 117.710 0.001 1 112 15 15 TPO H H 9.837 0.001 1 113 15 15 TPO HA H 4.291 0.001 1 114 15 15 TPO HB H 4.009 0.001 1 115 15 15 TPO HG21 H 1.418 0.001 . 116 15 15 TPO HG22 H 1.418 0.001 . 117 15 15 TPO HG23 H 1.418 0.001 . 118 15 15 TPO C C 173.490 0.001 1 119 15 15 TPO CA C 63.630 0.001 1 120 15 15 TPO CB C 72.500 0.001 1 121 15 15 TPO N N 124.590 0.001 1 122 16 16 SER H H 8.391 0.001 1 123 16 16 SER HA H 4.547 0.001 1 124 16 16 SER HB2 H 3.644 0.001 2 125 16 16 SER HB3 H 3.507 0.001 2 126 16 16 SER C C 174.180 0.001 1 127 16 16 SER CA C 57.770 0.001 1 128 16 16 SER CB C 65.530 0.001 1 129 16 16 SER N N 122.340 0.001 1 130 17 17 VAL H H 8.458 0.001 1 131 17 17 VAL HA H 4.183 0.001 1 132 17 17 VAL HB H 1.976 0.001 1 133 17 17 VAL HG1 H 1.078 0.001 . 134 17 17 VAL HG2 H 0.938 0.001 . 135 17 17 VAL C C 175.950 0.001 1 136 17 17 VAL CA C 63.780 0.001 1 137 17 17 VAL CB C 32.460 0.001 1 138 17 17 VAL N N 124.860 0.001 1 139 18 18 PHE H H 8.579 0.001 1 140 18 18 PHE HA H 4.650 0.001 1 141 18 18 PHE HB2 H 3.025 0.001 2 142 18 18 PHE HB3 H 2.832 0.001 2 143 18 18 PHE HD1 H 7.080 0.001 3 144 18 18 PHE HD2 H 7.080 0.001 3 145 18 18 PHE HE1 H 7.110 0.001 3 146 18 18 PHE HE2 H 7.110 0.001 3 147 18 18 PHE HZ H 7.010 0.001 1 148 18 18 PHE C C 173.450 0.001 1 149 18 18 PHE CA C 57.480 0.001 1 150 18 18 PHE CB C 41.950 0.001 1 151 18 18 PHE N N 127.160 0.001 1 152 19 19 ARG H H 7.920 0.001 1 153 19 19 ARG HA H 4.196 0.001 1 154 19 19 ARG HB2 H 1.667 0.001 2 155 19 19 ARG HB3 H 1.534 0.001 2 156 19 19 ARG HG2 H 1.488 0.001 2 157 19 19 ARG HG3 H 1.431 0.001 2 158 19 19 ARG C C 174.930 0.001 1 159 19 19 ARG CA C 54.800 0.001 1 160 19 19 ARG CB C 30.610 0.001 1 161 19 19 ARG N N 127.500 0.001 1 162 20 20 ALA H H 8.067 0.001 1 163 20 20 ALA HA H 3.729 0.001 1 164 20 20 ALA HB H 1.047 0.001 . 165 20 20 ALA C C 177.630 0.001 1 166 20 20 ALA CA C 53.280 0.001 1 167 20 20 ALA CB C 18.860 0.001 1 168 20 20 ALA N N 126.460 0.001 1 169 21 21 ASP H H 8.355 0.001 1 170 21 21 ASP HA H 4.350 0.001 1 171 21 21 ASP HB2 H 2.623 0.001 2 172 21 21 ASP HB3 H 2.462 0.001 2 173 21 21 ASP C C 176.720 0.001 1 174 21 21 ASP CA C 54.480 0.001 1 175 21 21 ASP CB C 40.350 0.001 1 176 21 21 ASP N N 117.850 0.001 1 177 22 22 LEU H H 7.705 0.001 1 178 22 22 LEU HA H 4.088 0.001 1 179 22 22 LEU HB2 H 1.512 0.001 2 180 22 22 LEU HB3 H 1.469 0.001 2 181 22 22 LEU HD1 H 0.705 0.001 . 182 22 22 LEU HD2 H 0.599 0.001 . 183 22 22 LEU HG H 1.398 0.001 1 184 22 22 LEU C C 177.760 0.001 1 185 22 22 LEU CA C 55.780 0.001 1 186 22 22 LEU CB C 41.860 0.001 1 187 22 22 LEU N N 121.600 0.001 1 188 23 23 LEU H H 7.717 0.001 1 189 23 23 LEU HA H 4.166 0.001 1 190 23 23 LEU HB2 H 1.631 0.001 2 191 23 23 LEU HB3 H 1.544 0.001 2 192 23 23 LEU HD1 H 0.828 0.001 . 193 23 23 LEU HD2 H 0.777 0.001 . 194 23 23 LEU HG H 1.514 0.001 1 195 23 23 LEU C C 177.840 0.001 1 196 23 23 LEU CA C 55.960 0.001 1 197 23 23 LEU CB C 41.950 0.001 1 198 23 23 LEU N N 120.360 0.001 1 199 24 24 LYS H H 7.933 0.001 1 200 24 24 LYS HA H 4.174 0.001 1 201 24 24 LYS HB2 H 1.778 0.001 2 202 24 24 LYS HB3 H 1.730 0.001 2 203 24 24 LYS HD2 H 1.619 0.001 2 204 24 24 LYS HD3 H 1.619 0.001 2 205 24 24 LYS HG2 H 1.391 0.001 2 206 24 24 LYS HG3 H 1.361 0.001 2 207 24 24 LYS C C 177.190 0.001 1 208 24 24 LYS CA C 57.050 0.001 1 209 24 24 LYS CB C 32.880 0.001 1 210 24 24 LYS N N 121.120 0.001 1 211 25 25 GLU H H 8.160 0.001 1 212 25 25 GLU HA H 4.199 0.001 1 213 25 25 GLU HB2 H 2.021 0.001 2 214 25 25 GLU HB3 H 1.931 0.001 2 215 25 25 GLU HG2 H 2.211 0.001 2 216 25 25 GLU HG3 H 2.211 0.001 2 217 25 25 GLU C C 176.900 0.001 1 218 25 25 GLU CA C 57.010 0.001 1 219 25 25 GLU CB C 30.280 0.001 1 220 25 25 GLU N N 121.550 0.001 1 221 26 26 MET H H 8.270 0.001 1 222 26 26 MET HA H 4.360 0.001 1 223 26 26 MET HB2 H 2.011 0.001 2 224 26 26 MET HB3 H 2.011 0.001 2 225 26 26 MET HE H 2.471 0.001 . 226 26 26 MET HG2 H 2.572 0.001 2 227 26 26 MET HG3 H 2.572 0.001 2 228 26 26 MET C C 176.440 0.001 1 229 26 26 MET CA C 56.180 0.001 1 230 26 26 MET CB C 33.050 0.001 1 231 26 26 MET N N 120.730 0.001 1 232 27 27 GLU H H 8.297 0.001 1 233 27 27 GLU HA H 4.264 0.001 1 234 27 27 GLU HB2 H 2.044 0.001 2 235 27 27 GLU HB3 H 1.956 0.001 2 236 27 27 GLU HG2 H 2.270 0.001 2 237 27 27 GLU HG3 H 2.270 0.001 2 238 27 27 GLU C C 176.650 0.001 1 239 27 27 GLU CA C 56.830 0.001 1 240 27 27 GLU CB C 30.530 0.001 1 241 27 27 GLU N N 121.650 0.001 1 242 28 28 SER H H 8.279 0.001 1 243 28 28 SER HA H 4.473 0.001 1 244 28 28 SER HB2 H 3.868 0.001 2 245 28 28 SER HB3 H 3.868 0.001 2 246 28 28 SER C C 174.760 0.001 1 247 28 28 SER CA C 58.460 0.001 1 248 28 28 SER CB C 64.190 0.001 1 249 28 28 SER N N 116.610 0.001 1 250 29 29 SER H H 8.443 0.001 1 251 29 29 SER HA H 4.541 0.001 1 252 29 29 SER HB2 H 3.900 0.001 2 253 29 29 SER HB3 H 3.900 0.001 2 254 29 29 SER C C 174.950 0.001 1 255 29 29 SER CA C 58.530 0.001 1 256 29 29 SER CB C 64.190 0.001 1 257 29 29 SER N N 118.290 0.001 1 258 30 30 THR H H 8.220 0.001 1 259 30 30 THR HA H 4.372 0.001 1 260 30 30 THR HB H 3.986 0.001 1 261 30 30 THR HG2 H 1.385 0.001 . 262 30 30 THR C C 175.280 0.001 1 263 30 30 THR CA C 62.260 0.001 1 264 30 30 THR CB C 69.900 0.001 1 265 30 30 THR N N 115.600 0.001 1 266 31 31 GLY H H 8.401 0.001 1 267 31 31 GLY HA2 H 4.005 0.001 2 268 31 31 GLY HA3 H 4.005 0.001 2 269 31 31 GLY C C 174.160 0.001 1 270 31 31 GLY CA C 45.470 0.001 1 271 31 31 GLY N N 111.270 0.001 1 272 32 32 THR H H 8.034 0.001 1 273 32 32 THR HA H 4.319 0.001 1 274 32 32 THR HB H 4.159 0.001 1 275 32 32 THR HG2 H 1.164 0.001 . 276 32 32 THR C C 174.130 0.001 1 277 32 32 THR CA C 61.710 0.001 1 278 32 32 THR CB C 70.150 0.001 1 279 32 32 THR N N 113.770 0.001 1 280 33 33 ALA H H 8.410 0.001 1 281 33 33 ALA HA H 4.581 0.001 1 282 33 33 ALA HB H 1.339 0.001 . 283 33 33 ALA C C 175.490 0.001 1 284 33 33 ALA CA C 50.680 0.001 1 285 33 33 ALA N N 128.320 0.001 1 286 34 34 PRO HA H 4.389 0.001 1 287 34 34 PRO HB2 H 2.267 0.001 2 288 34 34 PRO HB3 H 1.886 0.001 2 289 34 34 PRO HD2 H 3.812 0.001 2 290 34 34 PRO HD3 H 3.630 0.001 2 291 34 34 PRO C C 176.650 0.001 1 292 34 34 PRO CA C 63.090 0.001 1 293 34 34 PRO CB C 32.210 0.001 1 294 35 35 ALA H H 8.433 0.001 1 295 35 35 ALA HA H 4.275 0.001 1 296 35 35 ALA HB H 1.366 0.001 . 297 35 35 ALA C C 177.730 0.001 1 298 35 35 ALA CA C 52.590 0.001 1 299 35 35 ALA CB C 19.450 0.001 1 300 35 35 ALA N N 124.330 0.001 1 301 36 36 SER H H 8.259 0.001 1 302 36 36 SER HA H 4.474 0.001 1 303 36 36 SER HB2 H 3.867 0.001 2 304 36 36 SER HB3 H 3.820 0.001 2 305 36 36 SER C C 174.860 0.001 1 306 36 36 SER CA C 58.130 0.001 1 307 36 36 SER CB C 64.190 0.001 1 308 36 36 SER N N 114.560 0.001 1 309 37 37 THR H H 8.325 0.001 1 310 37 37 THR HA H 4.281 0.001 1 311 37 37 THR HG2 H 1.150 0.001 . 312 37 37 THR C C 175.110 0.001 1 313 37 37 THR CA C 62.260 0.001 1 314 37 37 THR CB C 70.150 0.001 1 315 37 37 THR N N 115.300 0.001 1 316 38 38 GLY H H 8.511 0.001 1 317 38 38 GLY HA2 H 3.975 0.001 2 318 38 38 GLY HA3 H 3.809 0.001 2 319 38 38 GLY C C 174.470 0.001 1 320 38 38 GLY CA C 45.470 0.001 1 321 38 38 GLY N N 110.440 0.001 1 322 39 39 ALA H H 8.245 0.001 1 323 39 39 ALA HA H 4.164 0.001 1 324 39 39 ALA HB H 1.186 0.001 . 325 39 39 ALA C C 177.590 0.001 1 326 39 39 ALA CA C 52.560 0.001 1 327 39 39 ALA CB C 19.360 0.001 1 328 39 39 ALA N N 124.080 0.001 1 329 40 40 GLU H H 8.721 0.001 1 330 40 40 GLU HA H 4.083 0.001 1 331 40 40 GLU HB2 H 1.935 0.001 2 332 40 40 GLU HB3 H 1.847 0.001 2 333 40 40 GLU HG2 H 2.202 0.001 2 334 40 40 GLU HG3 H 2.202 0.001 2 335 40 40 GLU C C 176.320 0.001 1 336 40 40 GLU CA C 57.910 0.001 1 337 40 40 GLU CB C 29.520 0.001 1 338 40 40 GLU N N 118.270 0.001 1 339 41 41 ASN H H 8.226 0.001 1 340 41 41 ASN HA H 4.716 0.001 1 341 41 41 ASN HB2 H 2.824 0.001 2 342 41 41 ASN HB3 H 2.580 0.001 2 343 41 41 ASN HD21 H 7.514 0.001 2 344 41 41 ASN HD22 H 6.829 0.001 2 345 41 41 ASN C C 174.800 0.001 1 346 41 41 ASN CA C 52.880 0.001 1 347 41 41 ASN CB C 38.840 0.001 1 348 41 41 ASN N N 117.620 0.001 1 349 41 41 ASN ND2 N 112.960 0.001 1 350 42 42 LEU H H 7.629 0.001 1 351 42 42 LEU HA H 4.418 0.001 1 352 42 42 LEU HB2 H 1.505 0.001 2 353 42 42 LEU HB3 H 1.430 0.001 2 354 42 42 LEU HD1 H 0.668 0.001 . 355 42 42 LEU HD2 H 0.572 0.001 . 356 42 42 LEU HG H 1.373 0.001 1 357 42 42 LEU C C 174.610 0.001 1 358 42 42 LEU CA C 53.170 0.001 1 359 42 42 LEU N N 123.010 0.001 1 360 43 43 PRO HA H 4.366 0.001 1 361 43 43 PRO HB2 H 2.283 0.001 2 362 43 43 PRO HB3 H 1.808 0.001 2 363 43 43 PRO HD2 H 3.767 0.001 2 364 43 43 PRO HD3 H 3.548 0.001 2 365 43 43 PRO HG2 H 1.971 0.001 2 366 43 43 PRO HG3 H 1.971 0.001 2 367 43 43 PRO C C 177.050 0.001 1 368 43 43 PRO CA C 62.260 0.001 1 369 43 43 PRO CB C 32.380 0.001 1 370 44 44 ALA H H 8.552 0.001 1 371 44 44 ALA HA H 4.223 0.001 1 372 44 44 ALA HB H 1.249 0.001 . 373 44 44 ALA C C 179.500 0.001 1 374 44 44 ALA CA C 53.250 0.001 1 375 44 44 ALA CB C 18.190 0.001 1 376 44 44 ALA N N 125.070 0.001 1 377 45 45 GLY H H 8.897 0.001 1 378 45 45 GLY HA2 H 4.214 0.001 2 379 45 45 GLY HA3 H 3.833 0.001 2 380 45 45 GLY C C 173.720 0.001 1 381 45 45 GLY CA C 45.790 0.001 1 382 45 45 GLY N N 110.600 0.001 1 383 46 46 SER H H 7.690 0.001 1 384 46 46 SER HA H 5.338 0.001 1 385 46 46 SER HB2 H 3.880 0.001 2 386 46 46 SER HB3 H 3.780 0.001 2 387 46 46 SER C C 172.990 0.001 1 388 46 46 SER CA C 57.810 0.001 1 389 46 46 SER CB C 66.960 0.001 1 390 46 46 SER N N 114.180 0.001 1 391 47 47 ALA H H 8.435 0.001 1 392 47 47 ALA HA H 4.338 0.001 1 393 47 47 ALA HB H 0.559 0.001 . 394 47 47 ALA C C 173.840 0.001 1 395 47 47 ALA CA C 51.690 0.001 1 396 47 47 ALA CB C 24.570 0.001 1 397 47 47 ALA N N 120.900 0.001 1 398 48 48 LEU H H 8.673 0.001 1 399 48 48 LEU HA H 5.021 0.001 1 400 48 48 LEU HB2 H 1.459 0.001 2 401 48 48 LEU HB3 H 1.285 0.001 2 402 48 48 LEU HD1 H 0.668 0.001 . 403 48 48 LEU HD2 H 0.559 0.001 . 404 48 48 LEU HG H 1.152 0.001 1 405 48 48 LEU C C 174.680 0.001 1 406 48 48 LEU CA C 53.350 0.001 1 407 48 48 LEU CB C 48.150 0.001 1 408 48 48 LEU N N 120.170 0.001 1 409 49 49 LEU H H 8.686 0.001 1 410 49 49 LEU HA H 5.403 0.001 1 411 49 49 LEU HB2 H 1.680 0.001 2 412 49 49 LEU HB3 H 1.310 0.001 2 413 49 49 LEU HD1 H 0.660 0.001 . 414 49 49 LEU HD2 H -0.130 0.001 . 415 49 49 LEU HG H 1.151 0.001 1 416 49 49 LEU C C 176.170 0.001 1 417 49 49 LEU CA C 52.810 0.001 1 418 49 49 LEU CB C 46.310 0.001 1 419 49 49 LEU N N 120.170 0.001 1 420 50 50 VAL H H 8.874 0.001 1 421 50 50 VAL HA H 4.971 0.001 1 422 50 50 VAL HB H 1.813 0.001 1 423 50 50 VAL HG1 H 0.775 0.001 . 424 50 50 VAL HG2 H 0.775 0.001 . 425 50 50 VAL C C 176.740 0.001 1 426 50 50 VAL CA C 59.940 0.001 1 427 50 50 VAL CB C 34.970 0.001 1 428 50 50 VAL N N 120.580 0.001 1 429 51 51 VAL H H 8.984 0.001 1 430 51 51 VAL HA H 4.155 0.001 1 431 51 51 VAL HB H 2.200 0.001 1 432 51 51 VAL HG1 H 1.060 0.001 . 433 51 51 VAL HG2 H 1.000 0.001 . 434 51 51 VAL C C 176.050 0.001 1 435 51 51 VAL CA C 64.280 0.001 1 436 51 51 VAL CB C 31.280 0.001 1 437 51 51 VAL N N 125.710 0.001 1 438 52 52 LYS H H 9.444 0.001 1 439 52 52 LYS HA H 4.450 0.001 1 440 52 52 LYS HB2 H 1.701 0.001 2 441 52 52 LYS HB3 H 1.520 0.001 2 442 52 52 LYS HD2 H 1.345 0.001 2 443 52 52 LYS HD3 H 1.345 0.001 2 444 52 52 LYS HG2 H 0.982 0.001 2 445 52 52 LYS HG3 H 0.982 0.001 2 446 52 52 LYS C C 176.150 0.001 1 447 52 52 LYS CA C 57.050 0.001 1 448 52 52 LYS CB C 34.470 0.001 1 449 52 52 LYS N N 132.750 0.001 1 450 53 53 ARG H H 8.051 0.001 1 451 53 53 ARG HA H 4.685 0.001 1 452 53 53 ARG HB2 H 1.772 0.001 2 453 53 53 ARG HB3 H 1.696 0.001 2 454 53 53 ARG HG2 H 1.527 0.001 2 455 53 53 ARG HG3 H 1.350 0.001 2 456 53 53 ARG C C 173.470 0.001 1 457 53 53 ARG CA C 55.090 0.001 1 458 53 53 ARG CB C 34.300 0.001 1 459 53 53 ARG N N 117.320 0.001 1 460 54 54 GLY H H 8.377 0.001 1 461 54 54 GLY HA2 H 4.215 0.001 2 462 54 54 GLY HA3 H 3.503 0.001 2 463 54 54 GLY C C 171.870 0.001 1 464 54 54 GLY CA C 43.770 0.001 1 465 54 54 GLY N N 110.960 0.001 1 466 55 55 PRO HA H 4.255 0.001 1 467 55 55 PRO HB2 H 2.270 0.001 2 468 55 55 PRO HB3 H 1.750 0.001 2 469 55 55 PRO HG2 H 1.914 0.001 2 470 55 55 PRO HG3 H 1.914 0.001 2 471 55 55 PRO C C 175.940 0.001 1 472 55 55 PRO CA C 64.390 0.001 1 473 55 55 PRO CB C 31.360 0.001 1 474 56 56 ASN H H 8.202 0.001 1 475 56 56 ASN HA H 4.685 0.001 1 476 56 56 ASN HB2 H 3.065 0.001 2 477 56 56 ASN HB3 H 2.898 0.001 2 478 56 56 ASN HD21 H 7.764 0.001 2 479 56 56 ASN HD22 H 5.878 0.001 2 480 56 56 ASN C C 174.410 0.001 1 481 56 56 ASN CA C 52.120 0.001 1 482 56 56 ASN CB C 37.070 0.001 1 483 56 56 ASN N N 114.760 0.001 1 484 56 56 ASN ND2 N 106.600 0.001 1 485 57 57 ALA H H 7.283 0.001 1 486 57 57 ALA HA H 3.618 0.001 1 487 57 57 ALA HB H 1.327 0.001 . 488 57 57 ALA C C 178.090 0.001 1 489 57 57 ALA CA C 54.480 0.001 1 490 57 57 ALA CB C 17.760 0.001 1 491 57 57 ALA N N 120.380 0.001 1 492 58 58 GLY H H 9.052 0.001 1 493 58 58 GLY HA2 H 4.449 0.001 2 494 58 58 GLY HA3 H 3.415 0.001 2 495 58 58 GLY C C 174.610 0.001 1 496 58 58 GLY CA C 44.530 0.001 1 497 58 58 GLY N N 112.180 0.001 1 498 59 59 ALA H H 8.171 0.001 1 499 59 59 ALA HA H 4.081 0.001 1 500 59 59 ALA HB H 1.279 0.001 . 501 59 59 ALA C C 175.220 0.001 1 502 59 59 ALA CA C 53.170 0.001 1 503 59 59 ALA CB C 19.360 0.001 1 504 59 59 ALA N N 124.650 0.001 1 505 60 60 ARG H H 7.751 0.001 1 506 60 60 ARG HA H 5.105 0.001 1 507 60 60 ARG HB2 H 1.662 0.001 2 508 60 60 ARG HB3 H 1.537 0.001 2 509 60 60 ARG HG2 H 1.454 0.001 2 510 60 60 ARG HG3 H 1.454 0.001 2 511 60 60 ARG C C 175.320 0.001 1 512 60 60 ARG CA C 54.150 0.001 1 513 60 60 ARG CB C 34.130 0.001 1 514 60 60 ARG N N 116.920 0.001 1 515 61 61 PHE H H 9.213 0.001 1 516 61 61 PHE HA H 4.788 0.001 1 517 61 61 PHE HB2 H 2.969 0.001 2 518 61 61 PHE HB3 H 2.562 0.001 2 519 61 61 PHE HD1 H 7.070 0.001 3 520 61 61 PHE HD2 H 7.070 0.001 3 521 61 61 PHE HE1 H 7.113 0.001 3 522 61 61 PHE HE2 H 7.113 0.001 3 523 61 61 PHE C C 173.930 0.001 1 524 61 61 PHE CA C 56.500 0.001 1 525 61 61 PHE CB C 41.860 0.001 1 526 61 61 PHE N N 121.090 0.001 1 527 62 62 LEU H H 8.638 0.001 1 528 62 62 LEU HA H 4.566 0.001 1 529 62 62 LEU HB2 H 1.681 0.001 2 530 62 62 LEU HB3 H 1.465 0.001 2 531 62 62 LEU HD1 H 0.869 0.001 . 532 62 62 LEU HD2 H 0.671 0.001 . 533 62 62 LEU HG H 1.431 0.001 1 534 62 62 LEU C C 176.570 0.001 1 535 62 62 LEU CA C 55.130 0.001 1 536 62 62 LEU CB C 43.620 0.001 1 537 62 62 LEU N N 125.630 0.001 1 538 63 63 LEU H H 8.929 0.001 1 539 63 63 LEU HA H 4.852 0.001 1 540 63 63 LEU HB2 H 1.455 0.001 2 541 63 63 LEU HB3 H 1.440 0.001 2 542 63 63 LEU HD1 H 0.891 0.001 . 543 63 63 LEU HD2 H 0.683 0.001 . 544 63 63 LEU HG H 1.425 0.001 1 545 63 63 LEU C C 175.070 0.001 1 546 63 63 LEU CA C 53.170 0.001 1 547 63 63 LEU CB C 42.110 0.001 1 548 63 63 LEU N N 125.980 0.001 1 549 64 64 ASP H H 8.601 0.001 1 550 64 64 ASP HA H 4.736 0.001 1 551 64 64 ASP HB2 H 2.824 0.001 2 552 64 64 ASP HB3 H 2.479 0.001 2 553 64 64 ASP C C 175.130 0.001 1 554 64 64 ASP CA C 53.640 0.001 1 555 64 64 ASP CB C 41.020 0.001 1 556 64 64 ASP N N 120.910 0.001 1 557 65 65 GLN H H 7.497 0.001 1 558 65 65 GLN HA H 4.856 0.001 1 559 65 65 GLN HB2 H 2.270 0.001 2 560 65 65 GLN HB3 H 1.894 0.001 2 561 65 65 GLN HE21 H 7.651 0.001 2 562 65 65 GLN HE22 H 6.815 0.001 2 563 65 65 GLN HG2 H 2.582 0.001 2 564 65 65 GLN HG3 H 2.371 0.001 2 565 65 65 GLN C C 173.550 0.001 1 566 65 65 GLN CA C 52.780 0.001 1 567 65 65 GLN N N 117.420 0.001 1 568 65 65 GLN NE2 N 113.980 0.001 1 569 66 66 PRO HA H 4.190 0.001 1 570 66 66 PRO HB2 H 2.479 0.001 2 571 66 66 PRO HB3 H 2.032 0.001 2 572 66 66 PRO HD2 H 3.837 0.001 2 573 66 66 PRO HD3 H 3.837 0.001 2 574 66 66 PRO HG2 H 2.246 0.001 2 575 66 66 PRO HG3 H 2.246 0.001 2 576 66 66 PRO C C 177.400 0.001 1 577 66 66 PRO CA C 66.810 0.001 1 578 66 66 PRO CB C 32.370 0.001 1 579 67 67 THR H H 7.647 0.001 1 580 67 67 THR HA H 4.811 0.001 1 581 67 67 THR HB H 3.876 0.001 1 582 67 67 THR HG2 H 1.013 0.001 . 583 67 67 THR C C 173.280 0.001 1 584 67 67 THR CA C 62.830 0.001 1 585 67 67 THR CB C 71.740 0.001 1 586 67 67 THR N N 109.270 0.001 1 587 68 68 THR H H 8.919 0.001 1 588 68 68 THR HA H 4.968 0.001 1 589 68 68 THR HB H 4.177 0.001 1 590 68 68 THR HG2 H 1.283 0.001 . 591 68 68 THR C C 175.090 0.001 1 592 68 68 THR CA C 61.820 0.001 1 593 68 68 THR CB C 70.730 0.001 1 594 68 68 THR N N 125.610 0.001 1 595 69 69 THR H H 10.398 0.001 1 596 69 69 THR HA H 4.491 0.001 1 597 69 69 THR HB H 4.723 0.001 1 598 69 69 THR HG2 H 1.281 0.001 . 599 69 69 THR C C 173.140 0.001 1 600 69 69 THR CA C 61.790 0.001 1 601 69 69 THR CB C 70.820 0.001 1 602 69 69 THR N N 121.520 0.001 1 603 70 70 ALA H H 8.722 0.001 1 604 70 70 ALA HA H 5.696 0.001 1 605 70 70 ALA HB H 1.194 0.001 . 606 70 70 ALA C C 175.840 0.001 1 607 70 70 ALA CA C 50.030 0.001 1 608 70 70 ALA CB C 22.300 0.001 1 609 70 70 ALA N N 122.410 0.001 1 610 71 71 GLY H H 8.430 0.001 1 611 71 71 GLY HA2 H 4.474 0.001 2 612 71 71 GLY HA3 H 3.903 0.001 2 613 71 71 GLY C C 170.540 0.001 1 614 71 71 GLY CA C 46.300 0.001 1 615 71 71 GLY N N 108.960 0.001 1 616 72 72 ARG H H 8.341 0.001 1 617 72 72 ARG HA H 4.481 0.001 1 618 72 72 ARG HB2 H 1.752 0.001 2 619 72 72 ARG HB3 H 1.486 0.001 2 620 72 72 ARG HG2 H 1.165 0.001 2 621 72 72 ARG HG3 H 1.165 0.001 2 622 72 72 ARG C C 175.720 0.001 1 623 72 72 ARG CA C 54.800 0.001 1 624 72 72 ARG CB C 32.540 0.001 1 625 72 72 ARG N N 120.930 0.001 1 626 73 73 HIS H H 9.295 0.001 1 627 73 73 HIS HA H 4.403 0.001 1 628 73 73 HIS HB2 H 2.909 0.001 2 629 73 73 HIS HB3 H 2.768 0.001 2 630 73 73 HIS HD2 H 7.027 0.001 1 631 73 73 HIS HE1 H 7.936 0.001 1 632 73 73 HIS C C 176.860 0.001 1 633 73 73 HIS CA C 57.050 0.001 1 634 73 73 HIS N N 125.290 0.001 1 635 74 74 PRO HA H 4.373 0.001 1 636 74 74 PRO HB2 H 2.450 0.001 2 637 74 74 PRO HB3 H 1.771 0.001 2 638 74 74 PRO HD2 H 3.532 0.001 2 639 74 74 PRO HD3 H 3.213 0.001 2 640 74 74 PRO HG2 H 2.000 0.001 2 641 74 74 PRO HG3 H 2.000 0.001 2 642 74 74 PRO C C 177.590 0.001 1 643 74 74 PRO CA C 64.930 0.001 1 644 74 74 PRO CB C 32.030 0.001 1 645 75 75 GLU H H 10.575 0.001 1 646 75 75 GLU HA H 4.352 0.001 1 647 75 75 GLU HB2 H 1.929 0.001 2 648 75 75 GLU HB3 H 1.721 0.001 2 649 75 75 GLU HG2 H 2.275 0.001 2 650 75 75 GLU HG3 H 2.275 0.001 2 651 75 75 GLU C C 177.320 0.001 1 652 75 75 GLU CA C 56.070 0.001 1 653 75 75 GLU CB C 29.010 0.001 1 654 75 75 GLU N N 119.840 0.001 1 655 76 76 SER H H 8.236 0.001 1 656 76 76 SER HA H 4.100 0.001 1 657 76 76 SER HB2 H 3.550 0.001 2 658 76 76 SER HB3 H 3.550 0.001 2 659 76 76 SER C C 173.120 0.001 1 660 76 76 SER CA C 60.160 0.001 1 661 76 76 SER CB C 65.530 0.001 1 662 76 76 SER N N 118.860 0.001 1 663 77 77 ASP H H 8.541 0.001 1 664 77 77 ASP HA H 4.344 0.001 1 665 77 77 ASP HB2 H 3.335 0.001 2 666 77 77 ASP HB3 H 2.786 0.001 2 667 77 77 ASP C C 177.590 0.001 1 668 77 77 ASP CA C 58.380 0.001 1 669 77 77 ASP CB C 42.110 0.001 1 670 77 77 ASP N N 126.720 0.001 1 671 78 78 ILE H H 8.571 0.001 1 672 78 78 ILE HA H 3.563 0.001 1 673 78 78 ILE HB H 1.510 0.001 1 674 78 78 ILE HD1 H -0.510 0.001 . 675 78 78 ILE HG12 H 1.158 0.001 2 676 78 78 ILE HG13 H 1.158 0.001 2 677 78 78 ILE HG2 H 0.330 0.001 . 678 78 78 ILE C C 172.930 0.001 1 679 78 78 ILE CA C 60.880 0.001 1 680 78 78 ILE CB C 37.410 0.001 1 681 78 78 ILE N N 120.210 0.001 1 682 79 79 PHE H H 8.018 0.001 1 683 79 79 PHE HA H 5.018 0.001 1 684 79 79 PHE HB2 H 2.993 0.001 2 685 79 79 PHE HB3 H 2.953 0.001 2 686 79 79 PHE HD1 H 7.195 0.001 3 687 79 79 PHE HD2 H 7.195 0.001 3 688 79 79 PHE HE1 H 7.380 0.001 3 689 79 79 PHE HE2 H 7.380 0.001 3 690 79 79 PHE HZ H 7.170 0.001 1 691 79 79 PHE C C 174.130 0.001 1 692 79 79 PHE CA C 55.780 0.001 1 693 79 79 PHE CB C 39.170 0.001 1 694 79 79 PHE N N 127.300 0.001 1 695 80 80 LEU H H 7.695 0.001 1 696 80 80 LEU HA H 3.619 0.001 1 697 80 80 LEU HB2 H 1.188 0.001 2 698 80 80 LEU HB3 H 0.152 0.001 2 699 80 80 LEU HD1 H 0.275 0.001 . 700 80 80 LEU HD2 H -0.330 0.001 . 701 80 80 LEU HG H 1.034 0.001 1 702 80 80 LEU C C 173.720 0.001 1 703 80 80 LEU CA C 52.340 0.001 1 704 80 80 LEU CB C 41.770 0.001 1 705 80 80 LEU N N 131.810 0.001 1 706 81 81 ASP H H 7.974 0.001 1 707 81 81 ASP HA H 4.141 0.001 1 708 81 81 ASP HB2 H 2.653 0.001 2 709 81 81 ASP HB3 H 1.624 0.001 2 710 81 81 ASP C C 175.130 0.001 1 711 81 81 ASP CA C 53.210 0.001 1 712 81 81 ASP CB C 39.930 0.001 1 713 81 81 ASP N N 121.130 0.001 1 714 82 82 ASP H H 7.583 0.001 1 715 82 82 ASP HA H 4.859 0.001 1 716 82 82 ASP HB2 H 2.640 0.001 2 717 82 82 ASP HB3 H 2.419 0.001 2 718 82 82 ASP C C 176.760 0.001 1 719 82 82 ASP CA C 54.980 0.001 1 720 82 82 ASP CB C 39.170 0.001 1 721 82 82 ASP N N 121.540 0.001 1 722 83 83 VAL H H 8.344 0.001 1 723 83 83 VAL HA H 4.012 0.001 1 724 83 83 VAL HB H 2.415 0.001 1 725 83 83 VAL HG1 H 1.005 0.001 . 726 83 83 VAL HG2 H 0.982 0.001 . 727 83 83 VAL C C 174.860 0.001 1 728 83 83 VAL CA C 65.330 0.001 1 729 83 83 VAL CB C 31.530 0.001 1 730 83 83 VAL N N 122.260 0.001 1 731 84 84 THR H H 8.268 0.001 1 732 84 84 THR HA H 4.540 0.001 1 733 84 84 THR HG2 H 1.050 0.001 . 734 84 84 THR C C 175.360 0.001 1 735 84 84 THR CA C 63.810 0.001 1 736 84 84 THR CB C 70.900 0.001 1 737 84 84 THR N N 110.620 0.001 1 738 85 85 VAL H H 8.579 0.001 1 739 85 85 VAL HA H 4.254 0.001 1 740 85 85 VAL HB H 2.605 0.001 1 741 85 85 VAL HG1 H 1.165 0.001 . 742 85 85 VAL HG2 H 1.093 0.001 . 743 85 85 VAL C C 177.070 0.001 1 744 85 85 VAL CA C 61.930 0.001 1 745 85 85 VAL CB C 32.450 0.001 1 746 85 85 VAL N N 126.860 0.001 1 747 86 86 SER H H 11.668 0.001 1 748 86 86 SER HA H 5.203 0.001 1 749 86 86 SER HB2 H 4.068 0.001 2 750 86 86 SER HB3 H 3.497 0.001 2 751 86 86 SER C C 175.470 0.001 1 752 86 86 SER CA C 61.600 0.001 1 753 86 86 SER CB C 64.270 0.001 1 754 86 86 SER N N 128.670 0.001 1 755 87 87 ARG H H 10.946 0.001 1 756 87 87 ARG HA H 5.179 0.001 1 757 87 87 ARG HB2 H 2.049 0.001 2 758 87 87 ARG HB3 H 2.049 0.001 2 759 87 87 ARG HD2 H 3.198 0.001 2 760 87 87 ARG HD3 H 3.198 0.001 2 761 87 87 ARG HE H 9.301 0.001 1 762 87 87 ARG HG2 H 1.830 0.001 2 763 87 87 ARG HG3 H 1.761 0.001 2 764 87 87 ARG C C 177.110 0.001 1 765 87 87 ARG CA C 60.810 0.001 1 766 87 87 ARG CB C 29.010 0.001 1 767 87 87 ARG N N 126.810 0.001 1 768 87 87 ARG NE N 85.820 0.001 1 769 88 88 ARG H H 7.946 0.001 1 770 88 88 ARG HA H 4.459 0.001 1 771 88 88 ARG HB2 H 1.741 0.001 2 772 88 88 ARG HB3 H 1.741 0.001 2 773 88 88 ARG HD2 H 3.229 0.001 2 774 88 88 ARG HD3 H 2.898 0.001 2 775 88 88 ARG HE H 6.840 0.001 1 776 88 88 ARG HG2 H 1.531 0.001 2 777 88 88 ARG HG3 H 1.531 0.001 2 778 88 88 ARG C C 172.990 0.001 1 779 88 88 ARG CA C 55.060 0.001 1 780 88 88 ARG CB C 29.770 0.001 1 781 88 88 ARG N N 115.670 0.001 1 782 88 88 ARG NE N 84.740 0.001 1 783 89 89 HIS H H 7.613 0.001 1 784 89 89 HIS HA H 4.437 0.001 1 785 89 89 HIS HB2 H 3.248 0.001 2 786 89 89 HIS HB3 H 3.161 0.001 2 787 89 89 HIS HD2 H 6.744 0.001 1 788 89 89 HIS HE1 H 8.008 0.001 1 789 89 89 HIS HE2 H 10.780 0.001 1 790 89 89 HIS C C 174.050 0.001 1 791 89 89 HIS CA C 58.420 0.001 1 792 89 89 HIS CB C 32.620 0.001 1 793 89 89 HIS N N 124.000 0.001 1 794 89 89 HIS NE2 N 168.350 0.001 1 795 90 90 ALA H H 8.454 0.001 1 796 90 90 ALA HA H 5.529 0.001 1 797 90 90 ALA HB H 1.080 0.001 . 798 90 90 ALA C C 176.260 0.001 1 799 90 90 ALA CA C 50.240 0.001 1 800 90 90 ALA CB C 23.220 0.001 1 801 90 90 ALA N N 116.480 0.001 1 802 91 91 GLU H H 9.216 0.001 1 803 91 91 GLU HA H 4.931 0.001 1 804 91 91 GLU HB2 H 1.693 0.001 2 805 91 91 GLU HB3 H 1.533 0.001 2 806 91 91 GLU HG2 H 2.114 0.001 2 807 91 91 GLU HG3 H 2.072 0.001 2 808 91 91 GLU C C 173.910 0.001 1 809 91 91 GLU CA C 54.690 0.001 1 810 91 91 GLU CB C 34.720 0.001 1 811 91 91 GLU N N 118.140 0.001 1 812 92 92 PHE H H 9.330 0.001 1 813 92 92 PHE HA H 5.502 0.001 1 814 92 92 PHE HB2 H 2.902 0.001 2 815 92 92 PHE HB3 H 2.902 0.001 2 816 92 92 PHE HD1 H 6.980 0.001 3 817 92 92 PHE HD2 H 6.980 0.001 3 818 92 92 PHE HE1 H 6.926 0.001 3 819 92 92 PHE HE2 H 6.926 0.001 3 820 92 92 PHE HZ H 6.792 0.001 1 821 92 92 PHE C C 176.650 0.001 1 822 92 92 PHE CA C 56.760 0.001 1 823 92 92 PHE CB C 41.690 0.001 1 824 92 92 PHE N N 119.490 0.001 1 825 93 93 ARG H H 9.846 0.001 1 826 93 93 ARG HA H 5.610 0.001 1 827 93 93 ARG HB2 H 1.910 0.001 2 828 93 93 ARG HB3 H 1.700 0.001 2 829 93 93 ARG HD2 H 3.147 0.001 2 830 93 93 ARG HD3 H 3.147 0.001 2 831 93 93 ARG HE H 6.870 0.001 1 832 93 93 ARG HG2 H 1.700 0.001 2 833 93 93 ARG HG3 H 1.433 0.001 2 834 93 93 ARG C C 175.010 0.001 1 835 93 93 ARG CA C 54.580 0.001 1 836 93 93 ARG CB C 34.220 0.001 1 837 93 93 ARG N N 127.300 0.001 1 838 93 93 ARG NE N 83.270 0.001 1 839 94 94 ILE H H 8.521 0.001 1 840 94 94 ILE HA H 4.410 0.001 1 841 94 94 ILE HB H 1.390 0.001 1 842 94 94 ILE HD1 H 0.279 0.001 . 843 94 94 ILE HG12 H 1.390 0.001 2 844 94 94 ILE HG13 H 1.390 0.001 2 845 94 94 ILE HG2 H 0.553 0.001 . 846 94 94 ILE C C 176.420 0.001 1 847 94 94 ILE CA C 61.130 0.001 1 848 94 94 ILE CB C 38.830 0.001 1 849 94 94 ILE N N 121.680 0.001 1 850 95 95 ASN H H 8.847 0.001 1 851 95 95 ASN HA H 4.796 0.001 1 852 95 95 ASN HB2 H 2.643 0.001 2 853 95 95 ASN HB3 H 2.454 0.001 2 854 95 95 ASN HD21 H 7.787 0.001 2 855 95 95 ASN HD22 H 6.629 0.001 2 856 95 95 ASN C C 174.430 0.001 1 857 95 95 ASN CA C 52.560 0.001 1 858 95 95 ASN CB C 40.510 0.001 1 859 95 95 ASN N N 127.100 0.001 1 860 95 95 ASN ND2 N 113.440 0.001 1 861 96 96 GLU H H 9.303 0.001 1 862 96 96 GLU HA H 3.768 0.001 1 863 96 96 GLU HB2 H 2.121 0.001 2 864 96 96 GLU HB3 H 1.905 0.001 2 865 96 96 GLU HG2 H 2.249 0.001 2 866 96 96 GLU HG3 H 2.121 0.001 2 867 96 96 GLU C C 176.280 0.001 1 868 96 96 GLU CA C 57.150 0.001 1 869 96 96 GLU CB C 27.590 0.001 1 870 96 96 GLU N N 125.150 0.001 1 871 97 97 GLY H H 7.937 0.001 1 872 97 97 GLY HA2 H 4.042 0.001 2 873 97 97 GLY HA3 H 3.450 0.001 2 874 97 97 GLY C C 172.990 0.001 1 875 97 97 GLY CA C 45.390 0.001 1 876 97 97 GLY N N 104.330 0.001 1 877 98 98 GLU H H 7.557 0.001 1 878 98 98 GLU HA H 4.591 0.001 1 879 98 98 GLU HB2 H 2.072 0.001 2 880 98 98 GLU HB3 H 1.935 0.001 2 881 98 98 GLU HG2 H 2.275 0.001 2 882 98 98 GLU HG3 H 2.126 0.001 2 883 98 98 GLU C C 174.530 0.001 1 884 98 98 GLU CA C 54.770 0.001 1 885 98 98 GLU CB C 32.290 0.001 1 886 98 98 GLU N N 119.350 0.001 1 887 99 99 PHE H H 9.412 0.001 1 888 99 99 PHE HA H 5.007 0.001 1 889 99 99 PHE HB2 H 2.882 0.001 2 890 99 99 PHE HB3 H 2.391 0.001 2 891 99 99 PHE HD1 H 7.234 0.001 3 892 99 99 PHE HD2 H 7.234 0.001 3 893 99 99 PHE HE1 H 7.100 0.001 3 894 99 99 PHE HE2 H 7.100 0.001 3 895 99 99 PHE C C 174.050 0.001 1 896 99 99 PHE CA C 57.260 0.001 1 897 99 99 PHE CB C 42.110 0.001 1 898 99 99 PHE N N 122.550 0.001 1 899 100 100 GLU H H 9.444 0.001 1 900 100 100 GLU HA H 5.145 0.001 1 901 100 100 GLU HB2 H 1.845 0.001 2 902 100 100 GLU HB3 H 1.694 0.001 2 903 100 100 GLU HG2 H 1.959 0.001 2 904 100 100 GLU HG3 H 1.959 0.001 2 905 100 100 GLU C C 175.340 0.001 1 906 100 100 GLU CA C 54.080 0.001 1 907 100 100 GLU CB C 34.720 0.001 1 908 100 100 GLU N N 124.080 0.001 1 909 101 101 VAL H H 8.726 0.001 1 910 101 101 VAL HA H 4.900 0.001 1 911 101 101 VAL HB H 2.118 0.001 1 912 101 101 VAL HG1 H 0.197 0.001 . 913 101 101 VAL HG2 H 0.804 0.001 . 914 101 101 VAL C C 172.510 0.001 1 915 101 101 VAL CA C 58.710 0.001 1 916 101 101 VAL CB C 33.550 0.001 1 917 101 101 VAL N N 124.500 0.001 1 918 102 102 VAL H H 8.719 0.001 1 919 102 102 VAL HA H 4.578 0.001 1 920 102 102 VAL HB H 1.691 0.001 1 921 102 102 VAL HG1 H 0.748 0.001 . 922 102 102 VAL HG2 H 0.670 0.001 . 923 102 102 VAL C C 175.380 0.001 1 924 102 102 VAL CA C 60.370 0.001 1 925 102 102 VAL CB C 36.060 0.001 1 926 102 102 VAL N N 125.900 0.001 1 927 103 103 ASP H H 8.626 0.001 1 928 103 103 ASP HA H 4.856 0.001 1 929 103 103 ASP HB2 H 2.965 0.001 2 930 103 103 ASP HB3 H 2.456 0.001 2 931 103 103 ASP C C 177.300 0.001 1 932 103 103 ASP CA C 54.580 0.001 1 933 103 103 ASP CB C 44.210 0.001 1 934 103 103 ASP N N 127.250 0.001 1 935 104 104 VAL H H 7.890 0.001 1 936 104 104 VAL HA H 4.527 0.001 1 937 104 104 VAL HB H 2.339 0.001 1 938 104 104 VAL HG1 H 0.608 0.001 . 939 104 104 VAL HG2 H 0.405 0.001 . 940 104 104 VAL C C 174.490 0.001 1 941 104 104 VAL CA C 60.630 0.001 1 942 104 104 VAL CB C 29.350 0.001 1 943 104 104 VAL N N 119.270 0.001 1 944 105 105 GLY H H 8.690 0.001 1 945 105 105 GLY HA2 H 4.270 0.001 2 946 105 105 GLY HA3 H 3.685 0.001 2 947 105 105 GLY C C 175.490 0.001 1 948 105 105 GLY CA C 45.650 0.001 1 949 105 105 GLY N N 111.790 0.001 1 950 106 106 SER H H 9.218 0.001 1 951 106 106 SER HA H 3.894 0.001 1 952 106 106 SER HB2 H 3.361 0.001 2 953 106 106 SER HB3 H 3.000 0.001 2 954 106 106 SER C C 174.590 0.001 1 955 106 106 SER CA C 58.600 0.001 1 956 106 106 SER CB C 61.250 0.001 1 957 106 106 SER N N 121.540 0.001 1 958 107 107 LEU H H 8.018 0.001 1 959 107 107 LEU HA H 4.240 0.001 1 960 107 107 LEU HB2 H 1.730 0.001 2 961 107 107 LEU HB3 H 1.730 0.001 2 962 107 107 LEU HD1 H 0.902 0.001 . 963 107 107 LEU HD2 H 0.681 0.001 . 964 107 107 LEU HG H 1.413 0.001 1 965 107 107 LEU C C 179.420 0.001 1 966 107 107 LEU CA C 57.590 0.001 1 967 107 107 LEU CB C 42.360 0.001 1 968 107 107 LEU N N 121.520 0.001 1 969 108 108 ASN H H 8.799 0.001 1 970 108 108 ASN HA H 4.986 0.001 1 971 108 108 ASN HB2 H 3.342 0.001 2 972 108 108 ASN HB3 H 2.994 0.001 2 973 108 108 ASN C C 175.950 0.001 1 974 108 108 ASN CA C 54.440 0.001 1 975 108 108 ASN CB C 41.180 0.001 1 976 108 108 ASN N N 111.800 0.001 1 977 109 109 GLY H H 8.025 0.001 1 978 109 109 GLY HA2 H 4.237 0.001 2 979 109 109 GLY HA3 H 3.621 0.001 2 980 109 109 GLY C C 173.820 0.001 1 981 109 109 GLY CA C 44.340 0.001 1 982 109 109 GLY N N 110.600 0.001 1 983 110 110 THR H H 8.770 0.001 1 984 110 110 THR HA H 4.797 0.001 1 985 110 110 THR HB H 3.880 0.001 1 986 110 110 THR HG2 H 0.886 0.001 . 987 110 110 THR C C 172.570 0.001 1 988 110 110 THR CA C 64.540 0.001 1 989 110 110 THR CB C 70.230 0.001 1 990 110 110 THR N N 121.240 0.001 1 991 111 111 TYR H H 8.272 0.001 1 992 111 111 TYR HA H 5.155 0.001 1 993 111 111 TYR HB2 H 3.050 0.001 2 994 111 111 TYR HB3 H 2.315 0.001 2 995 111 111 TYR HD1 H 6.723 0.001 3 996 111 111 TYR HD2 H 6.723 0.001 3 997 111 111 TYR HE1 H 6.897 0.001 3 998 111 111 TYR HE2 H 6.897 0.001 3 999 111 111 TYR C C 175.860 0.001 1 1000 111 111 TYR CA C 55.820 0.001 1 1001 111 111 TYR CB C 41.100 0.001 1 1002 111 111 TYR N N 123.680 0.001 1 1003 112 112 VAL H H 9.017 0.001 1 1004 112 112 VAL HA H 4.951 0.001 1 1005 112 112 VAL HB H 1.822 0.001 1 1006 112 112 VAL HG1 H 0.789 0.001 . 1007 112 112 VAL HG2 H 0.675 0.001 . 1008 112 112 VAL C C 176.780 0.001 1 1009 112 112 VAL CA C 61.130 0.001 1 1010 112 112 VAL CB C 32.870 0.001 1 1011 112 112 VAL N N 121.300 0.001 1 1012 113 113 ASN H H 10.285 0.001 1 1013 113 113 ASN HA H 4.483 0.001 1 1014 113 113 ASN HB2 H 3.047 0.001 2 1015 113 113 ASN HB3 H 2.874 0.001 2 1016 113 113 ASN HD21 H 7.788 0.001 2 1017 113 113 ASN HD22 H 7.557 0.001 2 1018 113 113 ASN C C 174.590 0.001 1 1019 113 113 ASN CA C 55.160 0.001 1 1020 113 113 ASN CB C 37.240 0.001 1 1021 113 113 ASN N N 129.510 0.001 1 1022 113 113 ASN ND2 N 117.680 0.001 1 1023 114 114 ARG H H 9.459 0.001 1 1024 114 114 ARG HA H 3.659 0.001 1 1025 114 114 ARG HB2 H 2.346 0.001 2 1026 114 114 ARG HB3 H 2.025 0.001 2 1027 114 114 ARG HD2 H 3.168 0.001 2 1028 114 114 ARG HD3 H 3.075 0.001 2 1029 114 114 ARG HE H 7.638 0.001 1 1030 114 114 ARG HG2 H 1.578 0.001 2 1031 114 114 ARG HG3 H 1.505 0.001 2 1032 114 114 ARG C C 174.900 0.001 1 1033 114 114 ARG CA C 58.280 0.001 1 1034 114 114 ARG CB C 27.250 0.001 1 1035 114 114 ARG N N 106.570 0.001 1 1036 114 114 ARG NE N 85.060 0.001 1 1037 115 115 GLU H H 7.827 0.001 1 1038 115 115 GLU HA H 5.153 0.001 1 1039 115 115 GLU HB2 H 2.030 0.001 2 1040 115 115 GLU HB3 H 1.905 0.001 2 1041 115 115 GLU HG2 H 2.368 0.001 2 1042 115 115 GLU HG3 H 2.264 0.001 2 1043 115 115 GLU C C 173.950 0.001 1 1044 115 115 GLU CA C 52.990 0.001 1 1045 115 115 GLU N N 119.780 0.001 1 1046 116 116 PRO HA H 3.983 0.001 1 1047 116 116 PRO HB2 H 2.070 0.001 2 1048 116 116 PRO HB3 H 1.623 0.001 2 1049 116 116 PRO HD2 H 3.942 0.001 2 1050 116 116 PRO HD3 H 3.853 0.001 2 1051 116 116 PRO C C 177.780 0.001 1 1052 116 116 PRO CA C 62.910 0.001 1 1053 116 116 PRO CB C 31.200 0.001 1 1054 117 117 ARG H H 8.414 0.001 1 1055 117 117 ARG HA H 4.699 0.001 1 1056 117 117 ARG HB2 H 1.764 0.001 2 1057 117 117 ARG HB3 H 1.764 0.001 2 1058 117 117 ARG HD2 H 3.502 0.001 2 1059 117 117 ARG HD3 H 3.221 0.001 2 1060 117 117 ARG HE H 7.119 0.001 1 1061 117 117 ARG HG2 H 1.457 0.001 2 1062 117 117 ARG HG3 H 1.401 0.001 2 1063 117 117 ARG C C 175.260 0.001 1 1064 117 117 ARG CA C 52.990 0.001 1 1065 117 117 ARG CB C 24.560 0.001 1 1066 117 117 ARG N N 121.900 0.001 1 1067 117 117 ARG NE N 85.760 0.001 1 1068 118 118 ASN H H 8.741 0.001 1 1069 118 118 ASN HA H 4.731 0.001 1 1070 118 118 ASN HB2 H 2.881 0.001 2 1071 118 118 ASN HB3 H 2.752 0.001 2 1072 118 118 ASN HD21 H 7.647 0.001 2 1073 118 118 ASN HD22 H 6.945 0.001 2 1074 118 118 ASN C C 175.220 0.001 1 1075 118 118 ASN CA C 55.090 0.001 1 1076 118 118 ASN CB C 38.920 0.001 1 1077 118 118 ASN N N 120.190 0.001 1 1078 118 118 ASN ND2 N 113.070 0.001 1 1079 119 119 ALA H H 7.372 0.001 1 1080 119 119 ALA HA H 5.319 0.001 1 1081 119 119 ALA HB H 1.334 0.001 . 1082 119 119 ALA C C 176.720 0.001 1 1083 119 119 ALA CA C 52.120 0.001 1 1084 119 119 ALA CB C 21.460 0.001 1 1085 119 119 ALA N N 120.380 0.001 1 1086 120 120 GLN H H 8.787 0.001 1 1087 120 120 GLN HA H 4.505 0.001 1 1088 120 120 GLN HB2 H 1.932 0.001 2 1089 120 120 GLN HB3 H 1.497 0.001 2 1090 120 120 GLN HE21 H 8.048 0.001 2 1091 120 120 GLN HE22 H 6.888 0.001 2 1092 120 120 GLN HG2 H 2.258 0.001 2 1093 120 120 GLN HG3 H 2.138 0.001 2 1094 120 120 GLN C C 174.380 0.001 1 1095 120 120 GLN CA C 56.030 0.001 1 1096 120 120 GLN CB C 32.790 0.001 1 1097 120 120 GLN N N 121.180 0.001 1 1098 120 120 GLN NE2 N 114.110 0.001 1 1099 121 121 VAL H H 8.692 0.001 1 1100 121 121 VAL HA H 4.258 0.001 1 1101 121 121 VAL HB H 1.941 0.001 1 1102 121 121 VAL HG1 H 0.965 0.001 . 1103 121 121 VAL HG2 H 0.965 0.001 . 1104 121 121 VAL C C 176.510 0.001 1 1105 121 121 VAL CA C 64.140 0.001 1 1106 121 121 VAL CB C 31.700 0.001 1 1107 121 121 VAL N N 129.930 0.001 1 1108 122 122 MET H H 8.924 0.001 1 1109 122 122 MET HA H 4.419 0.001 1 1110 122 122 MET HB2 H 1.954 0.001 2 1111 122 122 MET HB3 H 1.954 0.001 2 1112 122 122 MET HE H 1.569 0.001 . 1113 122 122 MET HG2 H 2.354 0.001 2 1114 122 122 MET HG3 H 2.354 0.001 2 1115 122 122 MET C C 174.380 0.001 1 1116 122 122 MET CA C 55.740 0.001 1 1117 122 122 MET CB C 35.140 0.001 1 1118 122 122 MET N N 129.560 0.001 1 1119 123 123 GLN H H 9.002 0.001 1 1120 123 123 GLN HA H 4.823 0.001 1 1121 123 123 GLN HB2 H 2.143 0.001 2 1122 123 123 GLN HB3 H 1.980 0.001 2 1123 123 123 GLN HE21 H 7.669 0.001 2 1124 123 123 GLN HE22 H 6.880 0.001 2 1125 123 123 GLN HG2 H 2.390 0.001 2 1126 123 123 GLN HG3 H 2.390 0.001 2 1127 123 123 GLN C C 175.530 0.001 1 1128 123 123 GLN CA C 53.570 0.001 1 1129 123 123 GLN CB C 32.290 0.001 1 1130 123 123 GLN N N 119.810 0.001 1 1131 123 123 GLN NE2 N 112.930 0.001 1 1132 124 124 THR H H 9.036 0.001 1 1133 124 124 THR HA H 4.208 0.001 1 1134 124 124 THR HB H 4.122 0.001 1 1135 124 124 THR HG2 H 1.323 0.001 . 1136 124 124 THR C C 175.300 0.001 1 1137 124 124 THR CA C 65.510 0.001 1 1138 124 124 THR CB C 69.560 0.001 1 1139 124 124 THR N N 119.570 0.001 1 1140 125 125 GLY H H 9.921 0.001 1 1141 125 125 GLY HA2 H 4.552 0.001 2 1142 125 125 GLY HA3 H 3.480 0.001 2 1143 125 125 GLY C C 174.650 0.001 1 1144 125 125 GLY CA C 44.710 0.001 1 1145 125 125 GLY N N 117.920 0.001 1 1146 126 126 ASP H H 8.638 0.001 1 1147 126 126 ASP HA H 4.876 0.001 1 1148 126 126 ASP HB2 H 2.794 0.001 2 1149 126 126 ASP HB3 H 2.342 0.001 2 1150 126 126 ASP C C 174.650 0.001 1 1151 126 126 ASP CA C 56.140 0.001 1 1152 126 126 ASP CB C 41.690 0.001 1 1153 126 126 ASP N N 123.190 0.001 1 1154 127 127 GLU H H 8.316 0.001 1 1155 127 127 GLU HA H 5.341 0.001 1 1156 127 127 GLU HB2 H 2.107 0.001 2 1157 127 127 GLU HB3 H 1.990 0.001 2 1158 127 127 GLU HG2 H 2.380 0.001 2 1159 127 127 GLU HG3 H 2.380 0.001 2 1160 127 127 GLU C C 175.990 0.001 1 1161 127 127 GLU CA C 54.440 0.001 1 1162 127 127 GLU CB C 32.790 0.001 1 1163 127 127 GLU N N 118.480 0.001 1 1164 128 128 ILE H H 9.910 0.001 1 1165 128 128 ILE HA H 5.334 0.001 1 1166 128 128 ILE HB H 1.918 0.001 1 1167 128 128 ILE HD1 H 0.822 0.001 . 1168 128 128 ILE HG12 H 1.722 0.001 2 1169 128 128 ILE HG13 H 1.467 0.001 2 1170 128 128 ILE HG2 H 0.961 0.001 . 1171 128 128 ILE C C 174.700 0.001 1 1172 128 128 ILE CA C 59.470 0.001 1 1173 128 128 ILE CB C 40.600 0.001 1 1174 128 128 ILE N N 128.810 0.001 1 1175 129 129 GLN H H 9.502 0.001 1 1176 129 129 GLN HA H 5.406 0.001 1 1177 129 129 GLN HB2 H 2.149 0.001 2 1178 129 129 GLN HB3 H 2.009 0.001 2 1179 129 129 GLN HE21 H 7.663 0.001 2 1180 129 129 GLN HE22 H 6.640 0.001 2 1181 129 129 GLN HG2 H 2.433 0.001 2 1182 129 129 GLN HG3 H 2.317 0.001 2 1183 129 129 GLN C C 174.950 0.001 1 1184 129 129 GLN CA C 54.800 0.001 1 1185 129 129 GLN CB C 30.690 0.001 1 1186 129 129 GLN N N 129.270 0.001 1 1187 129 129 GLN NE2 N 110.830 0.001 1 1188 130 130 ILE H H 8.498 0.001 1 1189 130 130 ILE HA H 4.116 0.001 1 1190 130 130 ILE HB H 2.033 0.001 1 1191 130 130 ILE HD1 H 0.845 0.001 . 1192 130 130 ILE HG12 H 1.719 0.001 2 1193 130 130 ILE HG13 H 1.248 0.001 2 1194 130 130 ILE HG2 H -0.150 0.001 . 1195 130 130 ILE C C 174.860 0.001 1 1196 130 130 ILE CA C 60.740 0.001 1 1197 130 130 ILE CB C 41.440 0.001 1 1198 130 130 ILE N N 129.070 0.001 1 1199 131 131 GLY H H 9.924 0.001 1 1200 131 131 GLY HA2 H 3.768 0.001 2 1201 131 131 GLY HA3 H 3.337 0.001 2 1202 131 131 GLY C C 174.590 0.001 1 1203 131 131 GLY CA C 46.700 0.001 1 1204 131 131 GLY N N 116.470 0.001 1 1205 132 132 LYS H H 7.141 0.001 1 1206 132 132 LYS HA H 3.750 0.001 1 1207 132 132 LYS HB2 H 1.466 0.001 2 1208 132 132 LYS HB3 H 1.058 0.001 2 1209 132 132 LYS HD2 H 1.336 0.001 2 1210 132 132 LYS HD3 H 1.336 0.001 2 1211 132 132 LYS HG2 H 0.948 0.001 2 1212 132 132 LYS HG3 H 0.807 0.001 2 1213 132 132 LYS C C 175.820 0.001 1 1214 132 132 LYS CA C 57.550 0.001 1 1215 132 132 LYS CB C 33.300 0.001 1 1216 132 132 LYS N N 122.960 0.001 1 1217 133 133 PHE H H 8.360 0.001 1 1218 133 133 PHE HA H 4.601 0.001 1 1219 133 133 PHE HB2 H 3.464 0.001 2 1220 133 133 PHE HB3 H 2.580 0.001 2 1221 133 133 PHE HD1 H 7.296 0.001 3 1222 133 133 PHE HD2 H 7.296 0.001 3 1223 133 133 PHE HE1 H 7.215 0.001 3 1224 133 133 PHE HE2 H 7.215 0.001 3 1225 133 133 PHE HZ H 7.002 0.001 1 1226 133 133 PHE C C 174.910 0.001 1 1227 133 133 PHE CA C 58.600 0.001 1 1228 133 133 PHE CB C 40.510 0.001 1 1229 133 133 PHE N N 118.170 0.001 1 1230 134 134 ARG H H 8.698 0.001 1 1231 134 134 ARG HA H 5.212 0.001 1 1232 134 134 ARG HB2 H 2.002 0.001 2 1233 134 134 ARG HB3 H 1.909 0.001 2 1234 134 134 ARG HD2 H 3.196 0.001 2 1235 134 134 ARG HD3 H 3.196 0.001 2 1236 134 134 ARG HE H 7.362 0.001 1 1237 134 134 ARG HG2 H 1.720 0.001 2 1238 134 134 ARG HG3 H 1.720 0.001 2 1239 134 134 ARG C C 175.150 0.001 1 1240 134 134 ARG CA C 55.060 0.001 1 1241 134 134 ARG CB C 33.550 0.001 1 1242 134 134 ARG N N 120.770 0.001 1 1243 134 134 ARG NE N 84.140 0.001 1 1244 135 135 LEU H H 9.904 0.001 1 1245 135 135 LEU HA H 5.544 0.001 1 1246 135 135 LEU HB2 H 1.699 0.001 2 1247 135 135 LEU HB3 H 1.699 0.001 2 1248 135 135 LEU HD1 H 0.964 0.001 . 1249 135 135 LEU HD2 H 0.822 0.001 . 1250 135 135 LEU HG H 1.511 0.001 1 1251 135 135 LEU C C 175.260 0.001 1 1252 135 135 LEU CA C 53.930 0.001 1 1253 135 135 LEU CB C 45.550 0.001 1 1254 135 135 LEU N N 127.130 0.001 1 1255 136 136 VAL H H 9.350 0.001 1 1256 136 136 VAL HA H 5.226 0.001 1 1257 136 136 VAL HB H 1.824 0.001 1 1258 136 136 VAL HG1 H 0.940 0.001 . 1259 136 136 VAL HG2 H 0.940 0.001 . 1260 136 136 VAL C C 174.050 0.001 1 1261 136 136 VAL CA C 60.520 0.001 1 1262 136 136 VAL CB C 34.890 0.001 1 1263 136 136 VAL N N 121.300 0.001 1 1264 137 137 PHE H H 8.492 0.001 1 1265 137 137 PHE HA H 5.007 0.001 1 1266 137 137 PHE HB2 H 2.906 0.001 2 1267 137 137 PHE HB3 H 2.834 0.001 2 1268 137 137 PHE HD1 H 6.798 0.001 3 1269 137 137 PHE HD2 H 6.798 0.001 3 1270 137 137 PHE HE1 H 6.651 0.001 3 1271 137 137 PHE HE2 H 6.651 0.001 3 1272 137 137 PHE C C 173.340 0.001 1 1273 137 137 PHE CA C 57.010 0.001 1 1274 137 137 PHE CB C 41.770 0.001 1 1275 137 137 PHE N N 127.550 0.001 1 1276 138 138 LEU H H 8.535 0.001 1 1277 138 138 LEU HA H 4.345 0.001 1 1278 138 138 LEU HB2 H 1.372 0.001 2 1279 138 138 LEU HB3 H 1.372 0.001 2 1280 138 138 LEU HD1 H 0.783 0.001 . 1281 138 138 LEU HD2 H 0.673 0.001 . 1282 138 138 LEU HG H 1.131 0.001 1 1283 138 138 LEU C C 173.390 0.001 1 1284 138 138 LEU CA C 53.680 0.001 1 1285 138 138 LEU CB C 45.210 0.001 1 1286 138 138 LEU N N 128.590 0.001 1 1287 139 139 ALA H H 7.502 0.001 1 1288 139 139 ALA HA H 3.952 0.001 1 1289 139 139 ALA HB H 1.321 0.001 . 1290 139 139 ALA C C 178.010 0.001 1 1291 139 139 ALA CA C 51.650 0.001 1 1292 139 139 ALA CB C 20.700 0.001 1 1293 139 139 ALA N N 123.250 0.001 1 1294 140 140 GLY H H 7.968 0.001 1 1295 140 140 GLY HA2 H 4.202 0.001 2 1296 140 140 GLY HA3 H 3.595 0.001 2 1297 140 140 GLY C C 171.240 0.001 1 1298 140 140 GLY CA C 44.710 0.001 1 1299 140 140 GLY N N 108.040 0.001 1 1300 141 141 PRO HA H 4.460 0.001 1 1301 141 141 PRO HB2 H 2.321 0.001 2 1302 141 141 PRO HB3 H 1.966 0.001 2 1303 141 141 PRO HD2 H 3.371 0.001 2 1304 141 141 PRO HD3 H 3.371 0.001 2 1305 141 141 PRO C C 176.150 0.001 1 1306 141 141 PRO CA C 63.230 0.001 1 1307 141 141 PRO CB C 32.370 0.001 1 1308 142 142 ALA H H 8.496 0.001 1 1309 142 142 ALA HA H 4.363 0.001 1 1310 142 142 ALA HB H 1.455 0.001 . 1311 142 142 ALA C C 177.320 0.001 1 1312 142 142 ALA CA C 52.740 0.001 1 1313 142 142 ALA CB C 19.780 0.001 1 1314 142 142 ALA N N 124.080 0.001 1 1315 143 143 GLU H H 7.932 0.001 1 1316 143 143 GLU HA H 4.055 0.001 1 1317 143 143 GLU HB2 H 2.004 0.001 2 1318 143 143 GLU HB3 H 1.868 0.001 2 1319 143 143 GLU HG2 H 2.134 0.001 2 1320 143 143 GLU HG3 H 2.134 0.001 2 1321 143 143 GLU C C 180.650 0.001 1 1322 143 143 GLU CA C 57.840 0.001 1 1323 143 143 GLU N N 123.160 0.001 1 stop_ save_