data_16039 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the unphosphorylated form of OdhI, OdhI. ; _BMRB_accession_number 16039 _BMRB_flat_file_name bmr16039.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 PB. . 2 Roumestand Christian CR. . 3 Canova Marc MC. . 4 Hurard Corinne CH. . 5 Molle Virginie VM. . 6 Cohen-Gonsaud Martin MCG. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 806 "15N chemical shifts" 145 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 16038 'NMR Structure of the phosphorylated form of OdhI, pOdhI.' 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 OdhI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OdhI $OdhI 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_OdhI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OdhI _Molecular_mass 15700.225 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; MSDNNGTPEPQVETTSVFRA 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 THR 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 2015-11-04 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 16038 pOdhI 100.00 143 99.30 99.30 1.07e-96 PDB 2KB3 "Nmr Structure Of The Phosphorylated Form Of Odhi, Podhi" 100.00 143 99.30 99.30 1.07e-96 PDB 2KB4 "Nmr Structure Of The Unphosphorylated Form Of Odhi, Odhi." 100.00 143 100.00 100.00 9.58e-98 PDB 4QCJ "Crystal Structure Of Odhi From Corynebacterium Glutamicum" 100.00 143 100.00 100.00 9.58e-98 DBJ BAB98834 "FHA-domain-containing proteins [Corynebacterium glutamicum ATCC 13032]" 100.00 143 100.00 100.00 9.58e-98 DBJ BAF54493 "hypothetical protein cgR_1501 [Corynebacterium glutamicum R]" 100.00 143 100.00 100.00 9.58e-98 EMBL CAF21450 "PUTATIVE SIGNAL TRANSDUCTION PROTEIN, FHA DOMAIN [Corynebacterium glutamicum ATCC 13032]" 100.00 143 100.00 100.00 9.58e-98 EMBL CCH24605 "signal transduction protein, FHA-domain-containing protein [Corynebacterium glutamicum K051]" 100.00 143 100.00 100.00 9.58e-98 GB AGG66772 "hypothetical protein H924_06640 [Corynebacterium callunae DSM 20147]" 100.00 143 97.20 98.60 9.14e-95 GB AGN19176 "hypothetical protein C624_07995 [Corynebacterium glutamicum SCgG1]" 100.00 143 100.00 100.00 9.58e-98 GB AGN22201 "hypothetical protein C629_08005 [Corynebacterium glutamicum SCgG2]" 100.00 143 100.00 100.00 9.58e-98 GB AGT05407 "putative signal transduction FHA-domain protein [Corynebacterium glutamicum MB001]" 100.00 143 100.00 100.00 9.58e-98 GB AIK85116 "oxoglutarate dehydrogenase inhibitor [Corynebacterium glutamicum]" 100.00 143 100.00 100.00 9.58e-98 REF NP_600658 "FHA-domain-containing protein [Corynebacterium glutamicum ATCC 13032]" 100.00 143 100.00 100.00 9.58e-98 REF WP_003856253 "MULTISPECIES: oxoglutarate dehydrogenase inhibitor [Corynebacterium]" 100.00 143 100.00 100.00 9.58e-98 REF WP_015651203 "FHA domain-containing protein [Corynebacterium callunae]" 100.00 143 97.20 98.60 9.14e-95 SP Q8NQJ3 "RecName: Full=Oxoglutarate dehydrogenase inhibitor" 100.00 143 100.00 100.00 9.58e-98 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 $OdhI '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 $OdhI '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 $OdhI 0.3 mM '[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_ ####################### # 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 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OdhI _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 H H 7.984 0.001 1 2 1 1 MET HA H 4.249 0.001 1 3 1 1 MET HB2 H 1.611 0.001 2 4 1 1 MET HB3 H 1.570 0.001 2 5 1 1 MET HE H 1.670 0.001 . 6 1 1 MET HG2 H 1.810 0.001 2 7 1 1 MET HG3 H 1.771 0.001 2 8 1 1 MET N N 121.081 0.001 1 9 2 2 SER H H 8.388 0.001 1 10 2 2 SER HA H 4.431 0.001 1 11 2 2 SER HB2 H 3.881 0.001 2 12 2 2 SER HB3 H 3.849 0.001 2 13 2 2 SER N N 116.881 0.001 1 14 3 3 ASP H H 8.301 0.001 1 15 3 3 ASP HA H 4.595 0.001 1 16 3 3 ASP HB2 H 2.692 0.001 2 17 3 3 ASP HB3 H 2.645 0.001 2 18 3 3 ASP N N 122.241 0.001 1 19 4 4 ASN H H 8.358 0.001 1 20 4 4 ASN HA H 4.691 0.001 1 21 4 4 ASN HB2 H 2.830 0.001 2 22 4 4 ASN HB3 H 2.734 0.001 2 23 4 4 ASN HD21 H 7.581 0.001 2 24 4 4 ASN HD22 H 6.881 0.001 2 25 4 4 ASN N N 118.841 0.001 1 26 5 5 ASN H H 8.443 0.001 1 27 5 5 ASN HA H 4.729 0.001 1 28 5 5 ASN HB2 H 2.842 0.001 2 29 5 5 ASN HB3 H 2.777 0.001 2 30 5 5 ASN HD21 H 7.581 0.001 2 31 5 5 ASN HD22 H 6.881 0.001 2 32 5 5 ASN N N 119.071 0.001 1 33 6 6 GLY H H 8.308 0.001 1 34 6 6 GLY HA2 H 3.981 0.001 2 35 6 6 GLY HA3 H 3.952 0.001 2 36 6 6 GLY N N 109.021 0.001 1 37 7 7 THR H H 8.058 0.001 1 38 7 7 THR HA H 4.592 0.001 1 39 7 7 THR HB H 4.135 0.001 1 40 7 7 THR HG2 H 1.237 0.001 . 41 7 7 THR N N 116.881 0.001 1 42 8 8 PRO HA H 4.415 0.001 1 43 8 8 PRO HB2 H 2.381 0.001 2 44 8 8 PRO HB3 H 1.881 0.001 2 45 8 8 PRO HD2 H 3.881 0.001 2 46 8 8 PRO HD3 H 3.781 0.001 2 47 8 8 PRO HG2 H 2.281 0.001 2 48 8 8 PRO HG3 H 2.181 0.001 2 49 9 9 GLU H H 8.446 0.001 1 50 9 9 GLU HA H 4.528 0.001 1 51 9 9 GLU HB2 H 2.018 0.001 2 52 9 9 GLU HB3 H 1.865 0.001 2 53 9 9 GLU HG2 H 2.312 0.001 2 54 9 9 GLU HG3 H 2.273 0.001 2 55 9 9 GLU N N 122.901 0.001 1 56 10 10 PRO HA H 4.376 0.001 1 57 10 10 PRO HB2 H 2.381 0.001 2 58 10 10 PRO HB3 H 1.881 0.001 2 59 10 10 PRO HD2 H 3.806 0.001 2 60 10 10 PRO HD3 H 3.677 0.001 2 61 10 10 PRO HG2 H 2.281 0.001 2 62 10 10 PRO HG3 H 2.181 0.001 2 63 11 11 GLN H H 8.489 0.001 1 64 11 11 GLN HA H 4.354 0.001 1 65 11 11 GLN HB2 H 2.081 0.001 2 66 11 11 GLN HB3 H 1.948 0.001 2 67 11 11 GLN HE21 H 7.581 0.001 2 68 11 11 GLN HE22 H 6.881 0.001 2 69 11 11 GLN HG2 H 2.389 0.001 2 70 11 11 GLN HG3 H 2.354 0.001 2 71 11 11 GLN N N 121.241 0.001 1 72 12 12 VAL H H 8.195 0.001 1 73 12 12 VAL HA H 4.104 0.001 1 74 12 12 VAL HB H 2.049 0.001 1 75 12 12 VAL HG1 H 0.927 0.001 . 76 12 12 VAL HG2 H 0.899 0.001 . 77 12 12 VAL N N 121.981 0.001 1 78 13 13 GLU H H 8.570 0.001 1 79 13 13 GLU HA H 4.277 0.001 1 80 13 13 GLU HB2 H 2.007 0.001 2 81 13 13 GLU HB3 H 1.906 0.001 2 82 13 13 GLU HG2 H 2.240 0.001 2 83 13 13 GLU HG3 H 2.212 0.001 2 84 13 13 GLU N N 124.951 0.001 1 85 14 14 THR H H 8.299 0.001 1 86 14 14 THR HA H 4.236 0.001 1 87 14 14 THR HB H 4.212 0.001 1 88 14 14 THR HG2 H 1.413 0.001 . 89 14 14 THR N N 116.001 0.001 1 90 15 15 THR H H 8.158 0.001 1 91 15 15 THR HA H 4.339 0.001 1 92 15 15 THR HB H 4.081 0.001 1 93 15 15 THR HG2 H 1.206 0.001 . 94 15 15 THR N N 115.061 0.001 1 95 16 16 SER H H 8.159 0.001 1 96 16 16 SER HA H 4.372 0.001 1 97 16 16 SER HB2 H 3.881 0.001 2 98 16 16 SER HB3 H 3.855 0.001 2 99 16 16 SER N N 116.441 0.001 1 100 17 17 VAL H H 8.013 0.001 1 101 17 17 VAL HA H 4.057 0.001 1 102 17 17 VAL HB H 1.997 0.001 1 103 17 17 VAL HG1 H 0.829 0.001 . 104 17 17 VAL HG2 H 0.812 0.001 . 105 17 17 VAL N N 121.781 0.001 1 106 18 18 PHE H H 8.274 0.001 1 107 18 18 PHE HA H 4.572 0.001 1 108 18 18 PHE HB2 H 3.067 0.001 2 109 18 18 PHE HB3 H 3.038 0.001 2 110 18 18 PHE HD1 H 7.213 0.001 3 111 18 18 PHE HD2 H 7.213 0.001 3 112 18 18 PHE HE1 H 7.040 0.001 3 113 18 18 PHE HE2 H 7.040 0.001 3 114 18 18 PHE HZ H 6.936 0.001 1 115 18 18 PHE N N 124.161 0.001 1 116 19 19 ARG H H 8.064 0.001 1 117 19 19 ARG HA H 4.211 0.001 1 118 19 19 ARG HB2 H 1.802 0.001 2 119 19 19 ARG HB3 H 1.676 0.001 2 120 19 19 ARG HD2 H 3.281 0.001 2 121 19 19 ARG HD3 H 3.181 0.001 2 122 19 19 ARG HE H 7.081 0.001 1 123 19 19 ARG HG2 H 1.585 0.001 2 124 19 19 ARG HG3 H 1.539 0.001 2 125 19 19 ARG N N 123.961 0.001 1 126 20 20 ALA H H 8.274 0.001 1 127 20 20 ALA HA H 4.086 0.001 1 128 20 20 ALA HB H 1.361 0.001 . 129 20 20 ALA N N 125.241 0.001 1 130 21 21 ASP H H 8.392 0.001 1 131 21 21 ASP HA H 4.469 0.001 1 132 21 21 ASP HB2 H 2.660 0.001 2 133 21 21 ASP HB3 H 2.626 0.001 2 134 21 21 ASP N N 118.031 0.001 1 135 22 22 LEU H H 7.812 0.001 1 136 22 22 LEU HA H 4.209 0.001 1 137 22 22 LEU HB2 H 1.602 0.001 2 138 22 22 LEU HB3 H 1.564 0.001 2 139 22 22 LEU HD1 H 0.861 0.001 . 140 22 22 LEU HD2 H 0.833 0.001 . 141 22 22 LEU HG H 1.481 0.001 1 142 22 22 LEU N N 121.531 0.001 1 143 23 23 LEU H H 8.055 0.001 1 144 23 23 LEU HA H 4.223 0.001 1 145 23 23 LEU HB2 H 1.670 0.001 2 146 23 23 LEU HB3 H 1.599 0.001 2 147 23 23 LEU HD1 H 0.904 0.001 . 148 23 23 LEU HD2 H 0.870 0.001 . 149 23 23 LEU HG H 1.481 0.001 1 150 23 23 LEU N N 120.401 0.001 1 151 24 24 LYS H H 7.944 0.001 1 152 24 24 LYS HA H 4.214 0.001 1 153 24 24 LYS HB2 H 1.799 0.001 2 154 24 24 LYS HB3 H 1.817 0.001 2 155 24 24 LYS HD2 H 1.644 0.001 2 156 24 24 LYS HE2 H 2.981 0.001 2 157 24 24 LYS HG2 H 1.427 0.001 2 158 24 24 LYS HG3 H 1.409 0.001 2 159 24 24 LYS N N 120.921 0.001 1 160 25 25 GLU H H 8.240 0.001 1 161 25 25 GLU HA H 4.205 0.001 1 162 25 25 GLU HB2 H 2.046 0.001 2 163 25 25 GLU HB3 H 1.955 0.001 2 164 25 25 GLU HG2 H 2.268 0.001 2 165 25 25 GLU HG3 H 2.244 0.001 2 166 25 25 GLU N N 121.071 0.001 1 167 26 26 MET H H 8.229 0.001 1 168 26 26 MET HA H 4.402 0.001 1 169 26 26 MET HB2 H 2.068 0.001 2 170 26 26 MET HB3 H 2.029 0.001 2 171 26 26 MET HE H 2.121 0.001 . 172 26 26 MET HG2 H 2.617 0.001 2 173 26 26 MET HG3 H 2.546 0.001 2 174 26 26 MET N N 120.361 0.001 1 175 27 27 GLU H H 8.285 0.001 1 176 27 27 GLU HA H 4.260 0.001 1 177 27 27 GLU HB2 H 2.044 0.001 2 178 27 27 GLU HB3 H 1.991 0.001 2 179 27 27 GLU HG2 H 2.301 0.001 2 180 27 27 GLU HG3 H 2.265 0.001 2 181 27 27 GLU N N 121.681 0.001 1 182 28 28 SER H H 8.264 0.001 1 183 28 28 SER HA H 4.473 0.001 1 184 28 28 SER HB2 H 3.925 0.001 2 185 28 28 SER HB3 H 3.878 0.001 2 186 28 28 SER N N 116.311 0.001 1 187 29 29 SER H H 8.348 0.001 1 188 29 29 SER HA H 5.320 0.001 1 189 29 29 SER HB2 H 3.881 0.001 2 190 29 29 SER HB3 H 3.781 0.001 2 191 29 29 SER N N 118.011 0.001 1 192 30 30 THR H H 8.260 0.001 1 193 30 30 THR HA H 4.344 0.001 1 194 30 30 THR HB H 3.887 0.001 1 195 30 30 THR HG2 H 1.381 0.001 . 196 30 30 THR N N 114.871 0.001 1 197 31 31 GLY H H 8.330 0.001 1 198 31 31 GLY HA2 H 4.024 0.001 2 199 31 31 GLY HA3 H 3.996 0.001 2 200 31 31 GLY N N 111.121 0.001 1 201 32 32 THR H H 7.985 0.001 1 202 32 32 THR HA H 4.320 0.001 1 203 32 32 THR HB H 4.160 0.001 1 204 32 32 THR HG2 H 1.176 0.001 . 205 32 32 THR N N 113.771 0.001 1 206 33 33 ALA H H 8.323 0.001 1 207 33 33 ALA HA H 4.582 0.001 1 208 33 33 ALA HB H 1.340 0.001 . 209 33 33 ALA N N 128.101 0.001 1 210 34 34 PRO HA H 4.390 0.001 1 211 34 34 PRO HB2 H 2.281 0.001 2 212 34 34 PRO HB3 H 1.881 0.001 2 213 34 34 PRO HD2 H 3.618 0.001 2 214 34 34 PRO HD3 H 3.438 0.001 2 215 34 34 PRO HG2 H 2.085 0.001 2 216 34 34 PRO HG3 H 2.032 0.001 2 217 35 35 ALA H H 8.413 0.001 1 218 35 35 ALA HA H 4.276 0.001 1 219 35 35 ALA HB H 1.367 0.001 . 220 35 35 ALA N N 124.311 0.001 1 221 36 36 SER H H 8.260 0.001 1 222 36 36 SER HA H 4.475 0.001 1 223 36 36 SER HB2 H 3.868 0.001 2 224 36 36 SER HB3 H 3.821 0.001 2 225 36 36 SER N N 114.531 0.001 1 226 37 37 THR H H 8.452 0.001 1 227 37 37 THR HA H 4.305 0.001 1 228 37 37 THR HB H 4.081 0.001 1 229 37 37 THR HG2 H 1.164 0.001 . 230 37 37 THR N N 115.521 0.001 1 231 38 38 GLY H H 8.505 0.001 1 232 38 38 GLY HA2 H 3.992 0.001 2 233 38 38 GLY HA3 H 3.828 0.001 2 234 38 38 GLY N N 110.891 0.001 1 235 39 39 ALA H H 8.206 0.001 1 236 39 39 ALA HA H 4.148 0.001 1 237 39 39 ALA HB H 1.210 0.001 . 238 39 39 ALA N N 123.911 0.001 1 239 40 40 GLU H H 8.730 0.001 1 240 40 40 GLU HA H 4.084 0.001 1 241 40 40 GLU HB2 H 1.950 0.001 2 242 40 40 GLU HB3 H 1.881 0.001 2 243 40 40 GLU HG2 H 2.238 0.001 2 244 40 40 GLU HG3 H 2.206 0.001 2 245 40 40 GLU N N 118.111 0.001 1 246 41 41 ASN H H 8.146 0.001 1 247 41 41 ASN HA H 4.717 0.001 1 248 41 41 ASN HB2 H 2.825 0.001 2 249 41 41 ASN HB3 H 2.590 0.001 2 250 41 41 ASN HD21 H 7.559 0.001 2 251 41 41 ASN HD22 H 6.881 0.001 2 252 41 41 ASN N N 117.631 0.001 1 253 41 41 ASN ND2 N 112.961 0.001 1 254 42 42 LEU H H 7.625 0.001 1 255 42 42 LEU HA H 4.419 0.001 1 256 42 42 LEU HB2 H 1.506 0.001 2 257 42 42 LEU HB3 H 1.431 0.001 2 258 42 42 LEU HD1 H 0.673 0.001 . 259 42 42 LEU HD2 H 0.599 0.001 . 260 42 42 LEU HG H 1.264 0.001 1 261 42 42 LEU N N 122.901 0.001 1 262 43 43 PRO HA H 3.981 0.001 1 263 43 43 PRO HB2 H 2.381 0.001 2 264 43 43 PRO HB3 H 1.881 0.001 2 265 43 43 PRO HD2 H 3.881 0.001 2 266 43 43 PRO HD3 H 3.781 0.001 2 267 43 43 PRO HG2 H 2.281 0.001 2 268 43 43 PRO HG3 H 2.181 0.001 2 269 44 44 ALA H H 8.517 0.001 1 270 44 44 ALA HA H 4.224 0.001 1 271 44 44 ALA HB H 1.261 0.001 . 272 44 44 ALA N N 125.111 0.001 1 273 45 45 GLY H H 8.837 0.001 1 274 45 45 GLY HA2 H 4.199 0.001 2 275 45 45 GLY HA3 H 3.855 0.001 2 276 45 45 GLY N N 110.351 0.001 1 277 46 46 SER H H 7.694 0.001 1 278 46 46 SER HA H 5.316 0.001 1 279 46 46 SER HB2 H 3.881 0.001 2 280 46 46 SER HB3 H 3.781 0.001 2 281 46 46 SER N N 114.221 0.001 1 282 47 47 ALA H H 8.375 0.001 1 283 47 47 ALA HA H 4.339 0.001 1 284 47 47 ALA HB H 0.577 0.001 . 285 47 47 ALA N N 120.881 0.001 1 286 48 48 LEU H H 8.606 0.001 1 287 48 48 LEU HA H 5.022 0.001 1 288 48 48 LEU HB2 H 1.460 0.001 2 289 48 48 LEU HB3 H 1.286 0.001 2 290 48 48 LEU HD1 H 0.697 0.001 . 291 48 48 LEU HD2 H 0.652 0.001 . 292 48 48 LEU HG H 1.171 0.001 1 293 48 48 LEU N N 120.181 0.001 1 294 49 49 LEU H H 8.650 0.001 1 295 49 49 LEU HA H 5.404 0.001 1 296 49 49 LEU HB2 H 1.681 0.001 2 297 49 49 LEU HB3 H 1.311 0.001 2 298 49 49 LEU HD1 H 0.661 0.001 . 299 49 49 LEU HD2 H -0.169 0.001 . 300 49 49 LEU HG H 1.152 0.001 1 301 49 49 LEU N N 120.211 0.001 1 302 50 50 VAL H H 8.845 0.001 1 303 50 50 VAL HA H 4.984 0.001 1 304 50 50 VAL HB H 1.814 0.001 1 305 50 50 VAL HG1 H 0.789 0.001 . 306 50 50 VAL HG2 H 0.766 0.001 . 307 50 50 VAL N N 120.501 0.001 1 308 51 51 VAL H H 8.969 0.001 1 309 51 51 VAL HA H 4.196 0.001 1 310 51 51 VAL HB H 2.201 0.001 1 311 51 51 VAL HG1 H 1.044 0.001 . 312 51 51 VAL HG2 H 0.784 0.001 . 313 51 51 VAL N N 125.801 0.001 1 314 52 52 LYS H H 9.413 0.001 1 315 52 52 LYS HA H 4.456 0.001 1 316 52 52 LYS HB2 H 1.706 0.001 2 317 52 52 LYS HB3 H 1.521 0.001 2 318 52 52 LYS HD2 H 1.346 0.001 2 319 52 52 LYS HE2 H 2.981 0.001 2 320 52 52 LYS HG2 H 0.997 0.001 2 321 52 52 LYS HG3 H 0.976 0.001 2 322 52 52 LYS N N 132.361 0.001 1 323 53 53 ARG H H 7.989 0.001 1 324 53 53 ARG HA H 4.702 0.001 1 325 53 53 ARG HB2 H 1.773 0.001 2 326 53 53 ARG HB3 H 1.697 0.001 2 327 53 53 ARG HD2 H 3.281 0.001 2 328 53 53 ARG HD3 H 3.181 0.001 2 329 53 53 ARG HE H 7.181 0.001 1 330 53 53 ARG HG2 H 1.520 0.001 2 331 53 53 ARG HG3 H 1.351 0.001 2 332 53 53 ARG N N 117.371 0.001 1 333 54 54 GLY H H 8.438 0.001 1 334 54 54 GLY HA2 H 4.306 0.001 2 335 54 54 GLY HA3 H 3.568 0.001 2 336 54 54 GLY N N 110.801 0.001 1 337 55 55 PRO HA H 4.288 0.001 1 338 55 55 PRO HB2 H 2.303 0.001 2 339 55 55 PRO HB3 H 1.873 0.001 2 340 55 55 PRO HD2 H 3.881 0.001 2 341 55 55 PRO HD3 H 3.781 0.001 2 342 55 55 PRO HG2 H 1.992 0.001 2 343 55 55 PRO HG3 H 1.965 0.001 2 344 56 56 ASN H H 8.212 0.001 1 345 56 56 ASN HA H 4.481 0.001 1 346 56 56 ASN HB2 H 3.116 0.001 2 347 56 56 ASN HB3 H 2.872 0.001 2 348 56 56 ASN HD21 H 7.810 0.001 2 349 56 56 ASN HD22 H 5.521 0.001 2 350 56 56 ASN N N 114.741 0.001 1 351 56 56 ASN ND2 N 104.871 0.001 1 352 57 57 ALA H H 7.252 0.001 1 353 57 57 ALA HA H 3.619 0.001 1 354 57 57 ALA HB H 1.346 0.001 . 355 57 57 ALA N N 120.591 0.001 1 356 58 58 GLY H H 9.019 0.001 1 357 58 58 GLY HA2 H 4.450 0.001 2 358 58 58 GLY HA3 H 3.431 0.001 2 359 58 58 GLY N N 112.271 0.001 1 360 59 59 ALA H H 8.169 0.001 1 361 59 59 ALA HA H 4.082 0.001 1 362 59 59 ALA HB H 1.289 0.001 . 363 59 59 ALA N N 124.601 0.001 1 364 60 60 ARG H H 7.722 0.001 1 365 60 60 ARG HA H 5.106 0.001 1 366 60 60 ARG HB2 H 1.663 0.001 2 367 60 60 ARG HB3 H 1.538 0.001 2 368 60 60 ARG HD2 H 3.281 0.001 2 369 60 60 ARG HD3 H 3.181 0.001 2 370 60 60 ARG HE H 7.181 0.001 1 371 60 60 ARG HG2 H 1.450 0.001 2 372 60 60 ARG HG3 H 1.401 0.001 2 373 60 60 ARG N N 117.141 0.001 1 374 61 61 PHE H H 9.190 0.001 1 375 61 61 PHE HA H 4.756 0.001 1 376 61 61 PHE HB2 H 2.954 0.001 2 377 61 61 PHE HB3 H 2.550 0.001 2 378 61 61 PHE HD1 H 7.060 0.001 3 379 61 61 PHE HD2 H 7.060 0.001 3 380 61 61 PHE HE1 H 6.883 0.001 3 381 61 61 PHE HE2 H 6.883 0.001 3 382 61 61 PHE HZ H 6.786 0.001 1 383 61 61 PHE N N 121.031 0.001 1 384 62 62 LEU H H 8.626 0.001 1 385 62 62 LEU HA H 4.549 0.001 1 386 62 62 LEU HB2 H 1.685 0.001 2 387 62 62 LEU HB3 H 1.453 0.001 2 388 62 62 LEU HD1 H 0.870 0.001 . 389 62 62 LEU HD2 H 0.666 0.001 . 390 62 62 LEU HG H 1.348 0.001 1 391 62 62 LEU N N 125.611 0.001 1 392 63 63 LEU H H 8.932 0.001 1 393 63 63 LEU HA H 4.821 0.001 1 394 63 63 LEU HB2 H 1.472 0.001 2 395 63 63 LEU HB3 H 1.446 0.001 2 396 63 63 LEU HD1 H 0.892 0.001 . 397 63 63 LEU HD2 H 0.684 0.001 . 398 63 63 LEU HG H 1.353 0.001 1 399 63 63 LEU N N 126.111 0.001 1 400 64 64 ASP H H 8.532 0.001 1 401 64 64 ASP HA H 4.752 0.001 1 402 64 64 ASP HB2 H 2.825 0.001 2 403 64 64 ASP HB3 H 2.470 0.001 2 404 64 64 ASP N N 120.991 0.001 1 405 65 65 GLN H H 7.459 0.001 1 406 65 65 GLN HA H 4.859 0.001 1 407 65 65 GLN HB2 H 2.261 0.001 2 408 65 65 GLN HB3 H 1.895 0.001 2 409 65 65 GLN HE21 H 7.652 0.001 2 410 65 65 GLN HE22 H 6.816 0.001 2 411 65 65 GLN HG2 H 2.565 0.001 2 412 65 65 GLN HG3 H 2.372 0.001 2 413 65 65 GLN N N 117.221 0.001 1 414 65 65 GLN NE2 N 113.911 0.001 1 415 66 66 PRO HA H 4.187 0.001 1 416 66 66 PRO HB2 H 2.480 0.001 2 417 66 66 PRO HB3 H 2.033 0.001 2 418 66 66 PRO HD2 H 3.833 0.001 2 419 66 66 PRO HD3 H 3.801 0.001 2 420 66 66 PRO HG2 H 2.260 0.001 2 421 66 66 PRO HG3 H 2.218 0.001 2 422 67 67 THR H H 7.639 0.001 1 423 67 67 THR HA H 4.822 0.001 1 424 67 67 THR HB H 3.877 0.001 1 425 67 67 THR HG2 H 1.014 0.001 . 426 67 67 THR N N 109.261 0.001 1 427 68 68 THR H H 8.903 0.001 1 428 68 68 THR HA H 4.969 0.001 1 429 68 68 THR HB H 4.178 0.001 1 430 68 68 THR HG2 H 1.284 0.001 . 431 68 68 THR N N 125.671 0.001 1 432 69 69 THR H H 10.408 0.001 1 433 69 69 THR HA H 4.504 0.001 1 434 69 69 THR HB H 4.724 0.001 1 435 69 69 THR HG2 H 1.249 0.001 . 436 69 69 THR N N 121.411 0.001 1 437 70 70 ALA H H 8.646 0.001 1 438 70 70 ALA HA H 5.724 0.001 1 439 70 70 ALA HB H 1.208 0.001 . 440 70 70 ALA N N 122.431 0.001 1 441 71 71 GLY H H 8.363 0.001 1 442 71 71 GLY HA2 H 4.457 0.001 2 443 71 71 GLY HA3 H 3.927 0.001 2 444 71 71 GLY N N 108.931 0.001 1 445 72 72 ARG H H 8.324 0.001 1 446 72 72 ARG HA H 4.462 0.001 1 447 72 72 ARG HB2 H 1.800 0.001 2 448 72 72 ARG HB3 H 1.585 0.001 2 449 72 72 ARG HD2 H 3.281 0.001 2 450 72 72 ARG HD3 H 3.181 0.001 2 451 72 72 ARG HE H 7.181 0.001 1 452 72 72 ARG HG2 H 1.176 0.001 2 453 72 72 ARG HG3 H 1.136 0.001 2 454 72 72 ARG N N 120.581 0.001 1 455 73 73 HIS H H 9.123 0.001 1 456 73 73 HIS HA H 4.287 0.001 1 457 73 73 HIS HB2 H 2.914 0.001 2 458 73 73 HIS HB3 H 2.834 0.001 2 459 73 73 HIS HD2 H 7.081 0.001 1 460 73 73 HIS HE1 H 8.081 0.001 1 461 73 73 HIS N N 124.721 0.001 1 462 74 74 PRO HA H 3.981 0.001 1 463 74 74 PRO HB2 H 2.381 0.001 2 464 74 74 PRO HB3 H 1.881 0.001 2 465 74 74 PRO HD2 H 3.881 0.001 2 466 74 74 PRO HD3 H 3.781 0.001 2 467 74 74 PRO HG2 H 2.281 0.001 2 468 74 74 PRO HG3 H 2.181 0.001 2 469 75 75 GLU H H 10.736 0.001 1 470 75 75 GLU HA H 4.387 0.001 1 471 75 75 GLU HB2 H 1.841 0.001 2 472 75 75 GLU HB3 H 1.785 0.001 2 473 75 75 GLU HG2 H 2.281 0.001 2 474 75 75 GLU HG3 H 2.255 0.001 2 475 75 75 GLU N N 119.881 0.001 1 476 76 76 SER H H 8.187 0.001 1 477 76 76 SER HA H 4.074 0.001 1 478 76 76 SER HB2 H 3.576 0.001 2 479 76 76 SER HB3 H 3.542 0.001 2 480 76 76 SER N N 118.811 0.001 1 481 77 77 ASP H H 8.477 0.001 1 482 77 77 ASP HA H 4.359 0.001 1 483 77 77 ASP HB2 H 3.279 0.001 2 484 77 77 ASP HB3 H 2.787 0.001 2 485 77 77 ASP N N 126.491 0.001 1 486 78 78 ILE H H 8.526 0.001 1 487 78 78 ILE HA H 3.531 0.001 1 488 78 78 ILE HB H 1.528 0.001 1 489 78 78 ILE HD1 H -0.459 0.001 . 490 78 78 ILE HG12 H 1.069 0.001 2 491 78 78 ILE HG13 H 0.291 0.001 2 492 78 78 ILE HG2 H 0.191 0.001 . 493 78 78 ILE N N 119.971 0.001 1 494 79 79 PHE H H 8.057 0.001 1 495 79 79 PHE HA H 5.019 0.001 1 496 79 79 PHE HB2 H 3.011 0.001 2 497 79 79 PHE HB3 H 2.981 0.001 2 498 79 79 PHE HD1 H 7.213 0.001 3 499 79 79 PHE HD2 H 7.213 0.001 3 500 79 79 PHE HE1 H 7.073 0.001 3 501 79 79 PHE HE2 H 7.073 0.001 3 502 79 79 PHE HZ H 6.860 0.001 1 503 79 79 PHE N N 127.121 0.001 1 504 80 80 LEU H H 7.705 0.001 1 505 80 80 LEU HA H 3.620 0.001 1 506 80 80 LEU HB2 H 1.189 0.001 2 507 80 80 LEU HB3 H 1.045 0.001 2 508 80 80 LEU HD1 H 0.068 0.001 . 509 80 80 LEU HD2 H -0.239 0.001 . 510 80 80 LEU HG H 0.291 0.001 1 511 80 80 LEU N N 132.171 0.001 1 512 81 81 ASP H H 7.932 0.001 1 513 81 81 ASP HA H 4.249 0.001 1 514 81 81 ASP HB2 H 2.654 0.001 2 515 81 81 ASP HB3 H 1.625 0.001 2 516 81 81 ASP N N 120.101 0.001 1 517 82 82 ASP H H 7.481 0.001 1 518 82 82 ASP HA H 4.867 0.001 1 519 82 82 ASP HB2 H 2.831 0.001 2 520 82 82 ASP HB3 H 2.420 0.001 2 521 82 82 ASP N N 121.631 0.001 1 522 83 83 VAL H H 8.304 0.001 1 523 83 83 VAL HA H 4.061 0.001 1 524 83 83 VAL HB H 2.259 0.001 1 525 83 83 VAL HG1 H 1.346 0.001 . 526 83 83 VAL HG2 H 1.013 0.001 . 527 83 83 VAL N N 121.461 0.001 1 528 84 84 THR H H 8.321 0.001 1 529 84 84 THR HA H 4.096 0.001 1 530 84 84 THR HB H 4.370 0.001 1 531 84 84 THR HG2 H 1.311 0.001 . 532 84 84 THR N N 111.461 0.001 1 533 85 85 VAL H H 8.200 0.001 1 534 85 85 VAL HA H 4.513 0.001 1 535 85 85 VAL HB H 2.452 0.001 1 536 85 85 VAL HG1 H 1.166 0.001 . 537 85 85 VAL HG2 H 1.011 0.001 . 538 85 85 VAL N N 125.621 0.001 1 539 86 86 SER H H 11.385 0.001 1 540 86 86 SER HA H 4.685 0.001 1 541 86 86 SER HB2 H 3.881 0.001 2 542 86 86 SER HB3 H 3.781 0.001 2 543 86 86 SER N N 126.881 0.001 1 544 87 87 ARG HA H 3.981 0.001 1 545 87 87 ARG HB2 H 1.881 0.001 2 546 87 87 ARG HB3 H 1.781 0.001 2 547 87 87 ARG HD2 H 3.281 0.001 2 548 87 87 ARG HD3 H 3.181 0.001 2 549 87 87 ARG HE H 7.181 0.001 1 550 87 87 ARG HG2 H 1.681 0.001 2 551 87 87 ARG HG3 H 1.581 0.001 2 552 88 88 ARG H H 7.824 0.001 1 553 88 88 ARG HA H 4.469 0.001 1 554 88 88 ARG HB2 H 1.834 0.001 2 555 88 88 ARG HB3 H 1.800 0.001 2 556 88 88 ARG HD2 H 3.281 0.001 2 557 88 88 ARG HD3 H 3.181 0.001 2 558 88 88 ARG HE H 7.181 0.001 1 559 88 88 ARG HG2 H 1.598 0.001 2 560 88 88 ARG HG3 H 1.563 0.001 2 561 88 88 ARG N N 115.011 0.001 1 562 89 89 HIS H H 7.780 0.001 1 563 89 89 HIS HA H 4.441 0.001 1 564 89 89 HIS HB2 H 3.179 0.001 2 565 89 89 HIS HB3 H 3.150 0.001 2 566 89 89 HIS HD2 H 6.809 0.001 1 567 89 89 HIS HE1 H 7.985 0.001 1 568 89 89 HIS HE2 H 10.941 0.001 1 569 89 89 HIS N N 124.331 0.001 1 570 89 89 HIS NE2 N 168.311 0.001 1 571 90 90 ALA H H 8.439 0.001 1 572 90 90 ALA HA H 5.537 0.001 1 573 90 90 ALA HB H 1.099 0.001 . 574 90 90 ALA N N 116.501 0.001 1 575 91 91 GLU H H 9.182 0.001 1 576 91 91 GLU HA H 4.932 0.001 1 577 91 91 GLU HB2 H 1.694 0.001 2 578 91 91 GLU HB3 H 1.534 0.001 2 579 91 91 GLU HG2 H 2.115 0.001 2 580 91 91 GLU HG3 H 2.073 0.001 2 581 91 91 GLU N N 118.311 0.001 1 582 92 92 PHE H H 9.293 0.001 1 583 92 92 PHE HA H 5.509 0.001 1 584 92 92 PHE HB2 H 2.909 0.001 2 585 92 92 PHE HB3 H 2.889 0.001 2 586 92 92 PHE HD1 H 6.955 0.001 3 587 92 92 PHE HD2 H 6.955 0.001 3 588 92 92 PHE HE1 H 6.737 0.001 3 589 92 92 PHE HE2 H 6.737 0.001 3 590 92 92 PHE HZ H 6.673 0.001 1 591 92 92 PHE N N 119.371 0.001 1 592 93 93 ARG H H 9.844 0.001 1 593 93 93 ARG HA H 5.626 0.001 1 594 93 93 ARG HB2 H 1.932 0.001 2 595 93 93 ARG HB3 H 1.707 0.001 2 596 93 93 ARG HD2 H 3.281 0.001 2 597 93 93 ARG HD3 H 3.181 0.001 2 598 93 93 ARG HE H 7.181 0.001 1 599 93 93 ARG HG2 H 1.681 0.001 2 600 93 93 ARG HG3 H 1.426 0.001 2 601 93 93 ARG N N 127.301 0.001 1 602 94 94 ILE H H 8.466 0.001 1 603 94 94 ILE HA H 4.396 0.001 1 604 94 94 ILE HB H 1.943 0.001 1 605 94 94 ILE HD1 H 0.280 0.001 . 606 94 94 ILE HG12 H 1.410 0.001 2 607 94 94 ILE HG13 H 1.370 0.001 2 608 94 94 ILE HG2 H 0.554 0.001 . 609 94 94 ILE N N 121.591 0.001 1 610 95 95 ASN H H 8.823 0.001 1 611 95 95 ASN HA H 4.802 0.001 1 612 95 95 ASN HB2 H 2.644 0.001 2 613 95 95 ASN HB3 H 2.455 0.001 2 614 95 95 ASN HD21 H 7.800 0.001 2 615 95 95 ASN HD22 H 6.630 0.001 2 616 95 95 ASN N N 127.081 0.001 1 617 95 95 ASN ND2 N 113.401 0.001 1 618 96 96 GLU H H 9.272 0.001 1 619 96 96 GLU HA H 3.769 0.001 1 620 96 96 GLU HB2 H 1.904 0.001 2 621 96 96 GLU HB3 H 1.800 0.001 2 622 96 96 GLU HG2 H 2.250 0.001 2 623 96 96 GLU HG3 H 2.129 0.001 2 624 96 96 GLU N N 125.121 0.001 1 625 97 97 GLY H H 7.927 0.001 1 626 97 97 GLY HA2 H 4.050 0.001 2 627 97 97 GLY HA3 H 3.464 0.001 2 628 97 97 GLY N N 104.431 0.001 1 629 98 98 GLU H H 7.531 0.001 1 630 98 98 GLU HA H 4.600 0.001 1 631 98 98 GLU HB2 H 2.073 0.001 2 632 98 98 GLU HB3 H 1.936 0.001 2 633 98 98 GLU HG2 H 2.281 0.001 2 634 98 98 GLU HG3 H 2.132 0.001 2 635 98 98 GLU N N 119.321 0.001 1 636 99 99 PHE H H 9.371 0.001 1 637 99 99 PHE HA H 5.018 0.001 1 638 99 99 PHE HB2 H 2.883 0.001 2 639 99 99 PHE HB3 H 2.392 0.001 2 640 99 99 PHE HD1 H 7.235 0.001 3 641 99 99 PHE HD2 H 7.235 0.001 3 642 99 99 PHE HE1 H 6.987 0.001 3 643 99 99 PHE HE2 H 6.987 0.001 3 644 99 99 PHE HZ H 6.898 0.001 1 645 99 99 PHE N N 122.401 0.001 1 646 100 100 GLU H H 9.424 0.001 1 647 100 100 GLU HA H 5.146 0.001 1 648 100 100 GLU HB2 H 1.872 0.001 2 649 100 100 GLU HB3 H 1.681 0.001 2 650 100 100 GLU HG2 H 1.970 0.001 2 651 100 100 GLU HG3 H 1.936 0.001 2 652 100 100 GLU N N 124.141 0.001 1 653 101 101 VAL H H 8.722 0.001 1 654 101 101 VAL HA H 4.957 0.001 1 655 101 101 VAL HB H 2.145 0.001 1 656 101 101 VAL HG1 H 0.811 0.001 . 657 101 101 VAL HG2 H 0.219 0.001 . 658 101 101 VAL N N 124.431 0.001 1 659 102 102 VAL H H 8.698 0.001 1 660 102 102 VAL HA H 4.597 0.001 1 661 102 102 VAL HB H 1.692 0.001 1 662 102 102 VAL HG1 H 0.767 0.001 . 663 102 102 VAL HG2 H 0.671 0.001 . 664 102 102 VAL N N 125.711 0.001 1 665 103 103 ASP H H 8.586 0.001 1 666 103 103 ASP HA H 4.887 0.001 1 667 103 103 ASP HB2 H 2.966 0.001 2 668 103 103 ASP HB3 H 2.457 0.001 2 669 103 103 ASP N N 127.021 0.001 1 670 104 104 VAL H H 7.845 0.001 1 671 104 104 VAL HA H 4.542 0.001 1 672 104 104 VAL HB H 2.340 0.001 1 673 104 104 VAL HG1 H 0.609 0.001 . 674 104 104 VAL HG2 H 0.406 0.001 . 675 104 104 VAL N N 119.201 0.001 1 676 105 105 GLY H H 8.626 0.001 1 677 105 105 GLY HA2 H 4.255 0.001 2 678 105 105 GLY HA3 H 3.694 0.001 2 679 105 105 GLY N N 111.661 0.001 1 680 106 106 SER H H 9.140 0.001 1 681 106 106 SER HA H 3.885 0.001 1 682 106 106 SER HB2 H 3.393 0.001 2 683 106 106 SER HB3 H 2.937 0.001 2 684 106 106 SER N N 121.161 0.001 1 685 107 107 LEU H H 7.680 0.001 1 686 107 107 LEU HA H 4.248 0.001 1 687 107 107 LEU HB2 H 1.722 0.001 2 688 107 107 LEU HB3 H 1.575 0.001 2 689 107 107 LEU HD1 H 0.925 0.001 . 690 107 107 LEU HD2 H 0.884 0.001 . 691 107 107 LEU HG H 1.481 0.001 1 692 107 107 LEU N N 120.721 0.001 1 693 108 108 ASN H H 8.441 0.001 1 694 108 108 ASN HA H 4.896 0.001 1 695 108 108 ASN HB2 H 3.173 0.001 2 696 108 108 ASN HB3 H 2.943 0.001 2 697 108 108 ASN HD21 H 8.073 0.001 2 698 108 108 ASN HD22 H 7.437 0.001 2 699 108 108 ASN N N 112.641 0.001 1 700 108 108 ASN ND2 N 114.051 0.001 1 701 109 109 GLY H H 7.910 0.001 1 702 109 109 GLY HA2 H 4.192 0.001 2 703 109 109 GLY HA3 H 3.599 0.001 2 704 109 109 GLY N N 109.831 0.001 1 705 110 110 THR H H 8.737 0.001 1 706 110 110 THR HA H 4.798 0.001 1 707 110 110 THR HB H 3.861 0.001 1 708 110 110 THR HG2 H 0.906 0.001 . 709 110 110 THR N N 121.591 0.001 1 710 111 111 TYR H H 8.225 0.001 1 711 111 111 TYR HA H 5.188 0.001 1 712 111 111 TYR HB2 H 3.033 0.001 2 713 111 111 TYR HB3 H 2.316 0.001 2 714 111 111 TYR HD1 H 6.709 0.001 3 715 111 111 TYR HD2 H 6.709 0.001 3 716 111 111 TYR HE1 H 6.468 0.001 3 717 111 111 TYR HE2 H 6.468 0.001 3 718 111 111 TYR N N 123.311 0.001 1 719 112 112 VAL H H 9.015 0.001 1 720 112 112 VAL HA H 4.952 0.001 1 721 112 112 VAL HB H 1.823 0.001 1 722 112 112 VAL HG1 H 0.790 0.001 . 723 112 112 VAL HG2 H 0.681 0.001 . 724 112 112 VAL N N 121.091 0.001 1 725 113 113 ASN H H 10.249 0.001 1 726 113 113 ASN HA H 4.484 0.001 1 727 113 113 ASN HB2 H 3.048 0.001 2 728 113 113 ASN HB3 H 2.875 0.001 2 729 113 113 ASN HD21 H 7.789 0.001 2 730 113 113 ASN HD22 H 7.558 0.001 2 731 113 113 ASN N N 129.601 0.001 1 732 113 113 ASN ND2 N 117.661 0.001 1 733 114 114 ARG H H 9.320 0.001 1 734 114 114 ARG HA H 3.719 0.001 1 735 114 114 ARG HB2 H 2.347 0.001 2 736 114 114 ARG HB3 H 2.026 0.001 2 737 114 114 ARG HD2 H 3.281 0.001 2 738 114 114 ARG HD3 H 3.181 0.001 2 739 114 114 ARG HE H 7.181 0.001 1 740 114 114 ARG HG2 H 1.556 0.001 2 741 114 114 ARG HG3 H 1.519 0.001 2 742 114 114 ARG N N 106.291 0.001 1 743 115 115 GLU H H 7.864 0.001 1 744 115 115 GLU HA H 5.141 0.001 1 745 115 115 GLU HB2 H 2.031 0.001 2 746 115 115 GLU HB3 H 1.914 0.001 2 747 115 115 GLU HG2 H 2.369 0.001 2 748 115 115 GLU HG3 H 2.277 0.001 2 749 115 115 GLU N N 120.631 0.001 1 750 116 116 PRO HA H 4.008 0.001 1 751 116 116 PRO HB2 H 2.053 0.001 2 752 116 116 PRO HB3 H 1.624 0.001 2 753 116 116 PRO HD2 H 3.881 0.001 2 754 116 116 PRO HD3 H 3.781 0.001 2 755 116 116 PRO HG2 H 1.817 0.001 2 756 116 116 PRO HG3 H 1.790 0.001 2 757 117 117 ARG H H 8.366 0.001 1 758 117 117 ARG HA H 4.691 0.001 1 759 117 117 ARG HB2 H 2.070 0.001 2 760 117 117 ARG HB3 H 1.741 0.001 2 761 117 117 ARG HD2 H 3.507 0.001 2 762 117 117 ARG HD3 H 3.233 0.001 2 763 117 117 ARG HE H 7.132 0.001 1 764 117 117 ARG HG2 H 1.458 0.001 2 765 117 117 ARG HG3 H 1.402 0.001 2 766 117 117 ARG N N 121.911 0.001 1 767 117 117 ARG NE N 85.741 0.001 1 768 118 118 ASN H H 8.735 0.001 1 769 118 118 ASN HA H 4.743 0.001 1 770 118 118 ASN HB2 H 2.882 0.001 2 771 118 118 ASN HB3 H 2.753 0.001 2 772 118 118 ASN HD21 H 7.648 0.001 2 773 118 118 ASN HD22 H 6.946 0.001 2 774 118 118 ASN N N 120.261 0.001 1 775 118 118 ASN ND2 N 113.161 0.001 1 776 119 119 ALA H H 7.348 0.001 1 777 119 119 ALA HA H 5.320 0.001 1 778 119 119 ALA HB H 1.335 0.001 . 779 119 119 ALA N N 120.291 0.001 1 780 120 120 GLN H H 8.763 0.001 1 781 120 120 GLN HA H 4.506 0.001 1 782 120 120 GLN HB2 H 1.952 0.001 2 783 120 120 GLN HB3 H 1.480 0.001 2 784 120 120 GLN HE21 H 8.049 0.001 2 785 120 120 GLN HE22 H 6.889 0.001 2 786 120 120 GLN HG2 H 2.262 0.001 2 787 120 120 GLN HG3 H 2.160 0.001 2 788 120 120 GLN N N 121.151 0.001 1 789 120 120 GLN NE2 N 114.151 0.001 1 790 121 121 VAL H H 8.674 0.001 1 791 121 121 VAL HA H 4.239 0.001 1 792 121 121 VAL HB H 1.942 0.001 1 793 121 121 VAL HG1 H 0.981 0.001 . 794 121 121 VAL HG2 H 0.954 0.001 . 795 121 121 VAL N N 129.791 0.001 1 796 122 122 MET H H 8.914 0.001 1 797 122 122 MET HA H 4.420 0.001 1 798 122 122 MET HB2 H 1.974 0.001 2 799 122 122 MET HB3 H 1.932 0.001 2 800 122 122 MET HE H 2.167 0.001 . 801 122 122 MET HG2 H 2.388 0.001 2 802 122 122 MET HG3 H 2.355 0.001 2 803 122 122 MET N N 129.531 0.001 1 804 123 123 GLN H H 8.977 0.001 1 805 123 123 GLN HA H 4.824 0.001 1 806 123 123 GLN HB2 H 2.144 0.001 2 807 123 123 GLN HB3 H 1.981 0.001 2 808 123 123 GLN HE21 H 7.670 0.001 2 809 123 123 GLN HE22 H 6.881 0.001 2 810 123 123 GLN HG2 H 2.406 0.001 2 811 123 123 GLN HG3 H 2.365 0.001 2 812 123 123 GLN N N 119.821 0.001 1 813 123 123 GLN NE2 N 112.931 0.001 1 814 124 124 THR H H 9.023 0.001 1 815 124 124 THR HA H 4.209 0.001 1 816 124 124 THR HB H 4.123 0.001 1 817 124 124 THR HG2 H 1.324 0.001 . 818 124 124 THR N N 119.561 0.001 1 819 125 125 GLY H H 9.872 0.001 1 820 125 125 GLY HA2 H 4.553 0.001 2 821 125 125 GLY HA3 H 3.482 0.001 2 822 125 125 GLY N N 117.841 0.001 1 823 126 126 ASP H H 8.618 0.001 1 824 126 126 ASP HA H 4.868 0.001 1 825 126 126 ASP HB2 H 2.795 0.001 2 826 126 126 ASP HB3 H 2.343 0.001 2 827 126 126 ASP N N 123.111 0.001 1 828 127 127 GLU H H 8.299 0.001 1 829 127 127 GLU HA H 5.296 0.001 1 830 127 127 GLU HB2 H 2.108 0.001 2 831 127 127 GLU HB3 H 1.991 0.001 2 832 127 127 GLU HG2 H 2.351 0.001 2 833 127 127 GLU HG3 H 2.307 0.001 2 834 127 127 GLU N N 118.681 0.001 1 835 128 128 ILE H H 9.977 0.001 1 836 128 128 ILE HA H 5.275 0.001 1 837 128 128 ILE HB H 1.965 0.001 1 838 128 128 ILE HD1 H 0.781 0.001 . 839 128 128 ILE HG12 H 1.546 0.001 2 840 128 128 ILE HG13 H 1.439 0.001 2 841 128 128 ILE HG2 H 0.962 0.001 . 842 128 128 ILE N N 129.751 0.001 1 843 129 129 GLN H H 9.493 0.001 1 844 129 129 GLN HA H 5.424 0.001 1 845 129 129 GLN HB2 H 2.150 0.001 2 846 129 129 GLN HB3 H 1.933 0.001 2 847 129 129 GLN HE21 H 7.435 0.001 2 848 129 129 GLN HE22 H 6.452 0.001 2 849 129 129 GLN HG2 H 2.380 0.001 2 850 129 129 GLN HG3 H 2.318 0.001 2 851 129 129 GLN N N 128.971 0.001 1 852 129 129 GLN NE2 N 110.721 0.001 1 853 130 130 ILE H H 8.416 0.001 1 854 130 130 ILE HA H 4.054 0.001 1 855 130 130 ILE HB H 2.310 0.001 1 856 130 130 ILE HD1 H 0.856 0.001 . 857 130 130 ILE HG12 H 1.904 0.001 2 858 130 130 ILE HG13 H 1.284 0.001 2 859 130 130 ILE HG2 H -0.099 0.001 . 860 130 130 ILE N N 128.821 0.001 1 861 131 131 GLY H H 9.654 0.001 1 862 131 131 GLY HA2 H 3.826 0.001 2 863 131 131 GLY HA3 H 3.623 0.001 2 864 131 131 GLY N N 116.591 0.001 1 865 132 132 LYS H H 7.848 0.001 1 866 132 132 LYS HA H 4.061 0.001 1 867 132 132 LYS HB2 H 1.442 0.001 2 868 132 132 LYS HB3 H 1.384 0.001 2 869 132 132 LYS HD2 H 1.308 0.001 2 870 132 132 LYS HE2 H 2.981 0.001 2 871 132 132 LYS HG2 H 1.016 0.001 2 872 132 132 LYS HG3 H 0.982 0.001 2 873 132 132 LYS N N 122.911 0.001 1 874 133 133 PHE H H 8.293 0.001 1 875 133 133 PHE HA H 4.572 0.001 1 876 133 133 PHE HB2 H 3.412 0.001 2 877 133 133 PHE HB3 H 2.609 0.001 2 878 133 133 PHE HD1 H 7.381 0.001 3 879 133 133 PHE HD2 H 7.381 0.001 3 880 133 133 PHE HE1 H 7.155 0.001 3 881 133 133 PHE HE2 H 7.155 0.001 3 882 133 133 PHE HZ H 7.040 0.001 1 883 133 133 PHE N N 119.531 0.001 1 884 134 134 ARG H H 8.677 0.001 1 885 134 134 ARG HA H 5.213 0.001 1 886 134 134 ARG HB2 H 1.749 0.001 2 887 134 134 ARG HB3 H 1.673 0.001 2 888 134 134 ARG HD2 H 3.281 0.001 2 889 134 134 ARG HD3 H 3.181 0.001 2 890 134 134 ARG HE H 7.181 0.001 1 891 134 134 ARG HG2 H 1.526 0.001 2 892 134 134 ARG HG3 H 1.394 0.001 2 893 134 134 ARG N N 121.121 0.001 1 894 135 135 LEU H H 9.839 0.001 1 895 135 135 LEU HA H 5.506 0.001 1 896 135 135 LEU HB2 H 1.711 0.001 2 897 135 135 LEU HB3 H 1.681 0.001 2 898 135 135 LEU HD1 H 0.965 0.001 . 899 135 135 LEU HD2 H 0.840 0.001 . 900 135 135 LEU HG H 1.512 0.001 1 901 135 135 LEU N N 126.751 0.001 1 902 136 136 VAL H H 9.355 0.001 1 903 136 136 VAL HA H 5.227 0.001 1 904 136 136 VAL HB H 1.829 0.001 1 905 136 136 VAL HG1 H 0.951 0.001 . 906 136 136 VAL HG2 H 0.916 0.001 . 907 136 136 VAL N N 121.591 0.001 1 908 137 137 PHE H H 8.437 0.001 1 909 137 137 PHE HA H 5.008 0.001 1 910 137 137 PHE HB2 H 2.920 0.001 2 911 137 137 PHE HB3 H 2.819 0.001 2 912 137 137 PHE HD1 H 6.799 0.001 3 913 137 137 PHE HD2 H 6.799 0.001 3 914 137 137 PHE HE1 H 6.667 0.001 3 915 137 137 PHE HE2 H 6.667 0.001 3 916 137 137 PHE HZ H 6.587 0.001 1 917 137 137 PHE N N 127.421 0.001 1 918 138 138 LEU H H 8.509 0.001 1 919 138 138 LEU HA H 4.346 0.001 1 920 138 138 LEU HB2 H 1.383 0.001 2 921 138 138 LEU HB3 H 1.349 0.001 2 922 138 138 LEU HD1 H 0.775 0.001 . 923 138 138 LEU HD2 H 0.662 0.001 . 924 138 138 LEU HG H 1.132 0.001 1 925 138 138 LEU N N 128.651 0.001 1 926 139 139 ALA H H 7.461 0.001 1 927 139 139 ALA HA H 3.916 0.001 1 928 139 139 ALA HB H 1.322 0.001 . 929 139 139 ALA N N 123.581 0.001 1 930 140 140 GLY H H 7.899 0.001 1 931 140 140 GLY HA2 H 4.173 0.001 2 932 140 140 GLY HA3 H 3.611 0.001 2 933 140 140 GLY N N 108.011 0.001 1 934 141 141 PRO HA H 4.442 0.001 1 935 141 141 PRO HB2 H 2.322 0.001 2 936 141 141 PRO HB3 H 1.967 0.001 2 937 141 141 PRO HD2 H 3.881 0.001 2 938 141 141 PRO HD3 H 3.781 0.001 2 939 141 141 PRO HG2 H 2.231 0.001 2 940 141 141 PRO HG3 H 2.181 0.001 2 941 142 142 ALA H H 8.480 0.001 1 942 142 142 ALA HA H 4.364 0.001 1 943 142 142 ALA HB H 1.456 0.001 . 944 142 142 ALA N N 124.201 0.001 1 945 143 143 GLU H H 7.921 0.001 1 946 143 143 GLU HA H 4.056 0.001 1 947 143 143 GLU HB2 H 2.005 0.001 2 948 143 143 GLU HB3 H 1.869 0.001 2 949 143 143 GLU HG2 H 2.151 0.001 2 950 143 143 GLU HG3 H 2.125 0.001 2 951 143 143 GLU N N 123.321 0.001 1 stop_ save_