data_4722 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C and 15N resonance assignments of Aquifex aeolifex aeolicus shikimate kinase in complex with shikimate ; _BMRB_accession_number 4722 _BMRB_flat_file_name bmr4722.str _Entry_type original _Submission_date 2000-04-14 _Accession_date 2000-04-17 _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 Liu Qin . . 2 Li Yue . . 3 Wu Yan . . 4 Yan Honggao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 974 "13C chemical shifts" 694 "15N chemical shifts" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-15 original BMRB . stop_ _Original_release_date 2000-04-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments of Aquifex aeolicus shikimate kinase in complex with the substrate shikimate ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Qin . . 2 Li Yue . . 3 Wu Yan . . 4 Yan Honggao . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 17 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 277 _Page_last 278 _Year 2000 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; J Biomol NMR 1999 Jun;14(2):189-90 1H, 13C and 15N resonance assignments of Escherichia coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase and its complex with MgAMPPCP. Shi G, Gao J, Yan H ; _Citation_title ; 1H, 13C and 15N resonance assignments of Escherichia coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase and its complex with MgAMPPCP. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10427747 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shi G. . . 2 Gao J. . . 3 Yan H. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 14 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 189 _Page_last 190 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_system_SK _Saveframe_category molecular_system _Mol_system_name 'Shikimate Kinase' _Abbreviation_common SK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SK $SK 'Shikimic Acid' $SKM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'phosphoryl transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Shikimate Kinase' _Abbreviation_common SK _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 168 _Mol_residue_sequence ; MRIYLIGFMCSGKSTVGSLL SRSLNIPFYDVDEEVQKREG LSIPQIFEKKGEAYFRKLEF EVLKDLSEKENVVISTGGGL GANEEALNFMKSRGTTVFID IPFEVFLERCKDSKERPLLK RPLDEIKNLFEERRKIYSKA DIKVKGEKPPEEVVKEILLS LEGNALGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ILE 4 TYR 5 LEU 6 ILE 7 GLY 8 PHE 9 MET 10 CYS 11 SER 12 GLY 13 LYS 14 SER 15 THR 16 VAL 17 GLY 18 SER 19 LEU 20 LEU 21 SER 22 ARG 23 SER 24 LEU 25 ASN 26 ILE 27 PRO 28 PHE 29 TYR 30 ASP 31 VAL 32 ASP 33 GLU 34 GLU 35 VAL 36 GLN 37 LYS 38 ARG 39 GLU 40 GLY 41 LEU 42 SER 43 ILE 44 PRO 45 GLN 46 ILE 47 PHE 48 GLU 49 LYS 50 LYS 51 GLY 52 GLU 53 ALA 54 TYR 55 PHE 56 ARG 57 LYS 58 LEU 59 GLU 60 PHE 61 GLU 62 VAL 63 LEU 64 LYS 65 ASP 66 LEU 67 SER 68 GLU 69 LYS 70 GLU 71 ASN 72 VAL 73 VAL 74 ILE 75 SER 76 THR 77 GLY 78 GLY 79 GLY 80 LEU 81 GLY 82 ALA 83 ASN 84 GLU 85 GLU 86 ALA 87 LEU 88 ASN 89 PHE 90 MET 91 LYS 92 SER 93 ARG 94 GLY 95 THR 96 THR 97 VAL 98 PHE 99 ILE 100 ASP 101 ILE 102 PRO 103 PHE 104 GLU 105 VAL 106 PHE 107 LEU 108 GLU 109 ARG 110 CYS 111 LYS 112 ASP 113 SER 114 LYS 115 GLU 116 ARG 117 PRO 118 LEU 119 LEU 120 LYS 121 ARG 122 PRO 123 LEU 124 ASP 125 GLU 126 ILE 127 LYS 128 ASN 129 LEU 130 PHE 131 GLU 132 GLU 133 ARG 134 ARG 135 LYS 136 ILE 137 TYR 138 SER 139 LYS 140 ALA 141 ASP 142 ILE 143 LYS 144 VAL 145 LYS 146 GLY 147 GLU 148 LYS 149 PRO 150 PRO 151 GLU 152 GLU 153 VAL 154 VAL 155 LYS 156 GLU 157 ILE 158 LEU 159 LEU 160 SER 161 LEU 162 GLU 163 GLY 164 ASN 165 ALA 166 LEU 167 GLY 168 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 PDB 2PT5 'Crystal Structure Of Shikimate Kinase (Aq_2177) From Aquifex Aeolicus Vf5' 99.40 168 98.80 98.80 6.06e-87 GenBank AAC07875 'shikimate kinase [Aquifex aeolicus VF5]' 100.00 168 100.00 100.00 1.73e-89 REF NP_214494 'shikimate kinase [Aquifex aeolicus VF5]' 100.00 168 100.00 100.00 1.73e-89 SWISS-PROT O67925 'Shikimate kinase (SK)' 100.00 168 100.00 100.00 1.73e-89 stop_ save_ ############# # Ligands # ############# save_SKM _Saveframe_category ligand _Mol_type non-polymer _Name_common "SKM ((3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID)" _BMRB_code . _PDB_code SKM _Molecular_mass 174.151 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 10:34:26 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O12 O12 O . 0 . ? C8 C8 C . 0 . ? C6 C6 C . 0 . ? O7 O7 O . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C1 C1 C . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? O11 O11 O . 0 . ? H12 H12 H . 0 . ? H8 H8 H . 0 . ? H6 H6 H . 0 . ? HO7 HO7 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? HO2 HO2 H . 0 . ? H10 H10 H . 0 . ? H9 H9 H . 0 . ? H11 H11 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O12 C8 ? ? SING O12 H12 ? ? SING C8 C6 ? ? SING C8 C9 ? ? SING C8 H8 ? ? SING C6 O7 ? ? SING C6 C5 ? ? SING C6 H6 ? ? SING O7 HO7 ? ? SING C5 C4 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C4 C1 ? ? DOUB C4 C10 ? ? SING C1 O2 ? ? DOUB C1 O3 ? ? SING O2 HO2 ? ? SING C10 C9 ? ? SING C10 H10 ? ? SING C9 O11 ? ? SING C9 H9 ? ? SING O11 H11 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid $SK 'aquifex aeolicus' 63363 Eubacteria . Aquifex aeolicus 'E. coli' pET-17b 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 _Vendor_name $SK 'recombinant technology' . . . . . . $SKM vendor . . . . . Sigma 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 $SK 2.0 mM [U-15N] $SKM 44 mM . 'sodium phosphate' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SK 2.0 mM '[U-15N; U-13C]' $SKM 44 mM . 'sodium phosphate' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H,15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _Sample_label . save_ save_15N-edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label . save_ save_15N-edited_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_EX-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.51 0.05 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 'sodium acetate' C 13 'methyl carbon' ppm 25.85 . direct . . . . DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 'ammonium chloride' N 15 nitrogen ppm 78.98 . direct . . . . 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_chem_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H,15N-HSQC '15N-edited NOESY' '15N-edited TOCSY' HNCACB CBCA(CO)NH HCCH-TOCSY stop_ _Sample_conditions_label $EX-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SK _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 MET HA H 4.28 0.04 1 2 . 1 MET HB2 H 2.27 0.04 2 3 . 1 MET HB3 H 2.21 0.04 2 4 . 1 MET HG2 H 2.47 0.04 1 5 . 1 MET HG3 H 2.47 0.04 1 6 . 1 MET CA C 55.5 0.5 1 7 . 1 MET CB C 33.7 0.5 1 8 . 1 MET CG C 31.2 0.2 1 9 . 2 ARG H H 8.74 0.01 1 10 . 2 ARG HA H 5.20 0.04 1 11 . 2 ARG HB2 H 1.09 0.04 1 12 . 2 ARG HB3 H 1.09 0.04 1 13 . 2 ARG HG2 H 1.49 0.04 1 14 . 2 ARG HG3 H 1.49 0.04 1 15 . 2 ARG HD2 H 3.29 0.04 1 16 . 2 ARG HD3 H 3.29 0.04 1 17 . 2 ARG C C 176.1 0.2 1 18 . 2 ARG CA C 55.3 0.5 1 19 . 2 ARG CB C 32.9 0.5 1 20 . 2 ARG CG C 28.9 0.5 1 21 . 2 ARG CD C 44.5 0.5 1 22 . 2 ARG N N 125.2 0.2 1 23 . 3 ILE H H 8.28 0.01 1 24 . 3 ILE HA H 4.70 0.04 1 25 . 3 ILE HB H 1.66 0.04 1 26 . 3 ILE HG12 H 1.39 0.04 1 27 . 3 ILE HG13 H 1.39 0.04 1 28 . 3 ILE HG2 H 0.75 0.04 1 29 . 3 ILE HD1 H 0.75 0.04 1 30 . 3 ILE C C 177.4 0.2 1 31 . 3 ILE CA C 59.6 0.5 1 32 . 3 ILE CB C 40.7 0.5 1 33 . 3 ILE CG1 C 28.5 0.5 2 34 . 3 ILE CG2 C 19.4 0.5 2 35 . 3 ILE CD1 C 14.2 0.5 1 36 . 3 ILE N N 124.5 0.2 1 37 . 4 TYR H H 8.97 0.01 1 38 . 4 TYR HA H 5.48 0.04 1 39 . 4 TYR HB2 H 3.01 0.04 2 40 . 4 TYR HB3 H 2.71 0.04 2 41 . 4 TYR HD1 H 6.69 0.04 1 42 . 4 TYR HD2 H 6.69 0.04 1 43 . 4 TYR HE1 H 6.82 0.04 1 44 . 4 TYR HE2 H 6.82 0.04 1 45 . 4 TYR C C 175.4 0.2 1 46 . 4 TYR CA C 56.6 0.5 1 47 . 4 TYR CB C 42.6 0.5 1 48 . 4 TYR CD1 C 134.4 0.5 1 49 . 4 TYR CD2 C 134.4 0.5 1 50 . 4 TYR CE1 C 118.8 0.5 1 51 . 4 TYR CE2 C 118.8 0.5 1 52 . 4 TYR N N 125.8 0.2 1 53 . 5 LEU H H 9.14 0.01 1 54 . 5 LEU HA H 5.43 0.04 1 55 . 5 LEU HB2 H 1.99 0.04 2 56 . 5 LEU HB3 H 1.37 0.04 2 57 . 5 LEU HG H 1.68 0.04 1 58 . 5 LEU HD1 H 0.90 0.04 2 59 . 5 LEU HD2 H 0.80 0.04 2 60 . 5 LEU C C 173.9 0.2 1 61 . 5 LEU CA C 53.9 0.5 1 62 . 5 LEU CB C 42.7 0.5 1 63 . 5 LEU CG C 28.5 0.5 1 64 . 5 LEU CD1 C 27.7 0.5 2 65 . 5 LEU CD2 C 25.3 0.5 2 66 . 5 LEU N N 123.3 0.2 1 67 . 6 ILE H H 9.69 0.01 1 68 . 6 ILE HA H 4.65 0.04 1 69 . 6 ILE HB H 2.01 0.04 1 70 . 6 ILE HG2 H 1.12 0.04 1 71 . 6 ILE HD1 H 0.82 0.04 1 72 . 6 ILE C C 177.9 0.2 1 73 . 6 ILE CA C 58.6 0.5 1 74 . 6 ILE CB C 42.6 0.5 1 75 . 6 ILE CG2 C 16.3 0.5 1 76 . 6 ILE CD1 C 16.3 0.5 1 77 . 6 ILE N N 121.6 0.2 1 78 . 7 GLY H H 8.30 0.01 1 79 . 7 GLY C C 178.1 0.2 1 80 . 7 GLY CA C 43.9 0.5 1 81 . 7 GLY N N 109.6 0.2 1 82 . 8 PHE H H 9.86 0.01 1 83 . 8 PHE HA H 4.93 0.04 1 84 . 8 PHE HB2 H 3.51 0.04 2 85 . 8 PHE HB3 H 3.09 0.04 2 86 . 8 PHE C C 174.1 0.2 1 87 . 8 PHE CA C 58.2 0.5 1 88 . 8 PHE CB C 40.2 0.5 1 89 . 8 PHE N N 122.5 0.2 1 90 . 9 MET H H 5.80 0.01 1 91 . 9 MET HA H 4.75 0.04 1 92 . 9 MET HB2 H 1.74 0.04 1 93 . 9 MET HB3 H 1.74 0.04 1 94 . 9 MET HG2 H 2.69 0.04 2 95 . 9 MET HG3 H 2.32 0.04 2 96 . 9 MET C C 176.0 0.2 1 97 . 9 MET CA C 58.6 0.5 1 98 . 9 MET CB C 37.4 0.5 1 99 . 9 MET N N 122.0 0.2 1 100 . 10 CYS H H 9.91 0.01 1 101 . 10 CYS HA H 4.36 0.04 1 102 . 10 CYS HB2 H 3.68 0.04 2 103 . 10 CYS HB3 H 3.85 0.04 2 104 . 10 CYS C C 176.7 0.2 1 105 . 10 CYS CA C 60.5 0.5 1 106 . 10 CYS CB C 42.5 0.5 1 107 . 10 CYS N N 111.2 0.2 1 108 . 11 SER H H 8.24 0.01 1 109 . 11 SER HA H 4.10 0.04 1 110 . 11 SER HB2 H 3.97 0.04 1 111 . 11 SER HB3 H 3.97 0.04 1 112 . 11 SER C C 175.8 0.2 1 113 . 11 SER CA C 60.4 0.5 1 114 . 11 SER CB C 64.0 0.5 1 115 . 11 SER N N 111.9 0.2 1 116 . 12 GLY H H 9.43 0.01 1 117 . 12 GLY HA2 H 3.99 0.04 2 118 . 12 GLY HA3 H 4.09 0.04 2 119 . 12 GLY CA C 46.0 0.5 1 120 . 12 GLY N N 113.4 0.2 1 121 . 13 LYS H H 8.52 0.01 1 122 . 13 LYS HA H 3.63 0.04 1 123 . 13 LYS HB2 H 1.82 0.04 2 124 . 13 LYS C C 171.3 0.2 1 125 . 13 LYS CA C 60.6 0.5 1 126 . 13 LYS CB C 31.8 0.5 1 127 . 13 LYS N N 121.0 0.2 1 128 . 14 SER H H 8.47 0.01 1 129 . 14 SER HA H 4.49 0.04 1 130 . 14 SER HB2 H 4.14 0.04 1 131 . 14 SER HB3 H 4.14 0.04 1 132 . 14 SER C C 173.7 0.2 1 133 . 14 SER CA C 62.3 0.5 1 134 . 14 SER CB C 62.6 0.5 1 135 . 14 SER N N 115.4 0.2 1 136 . 15 THR H H 7.84 0.01 1 137 . 15 THR HA H 3.88 0.04 1 138 . 15 THR HB H 4.03 0.04 1 139 . 15 THR HG2 H 1.22 0.04 1 140 . 15 THR C C 177.7 0.2 1 141 . 15 THR CA C 66.3 0.5 1 142 . 15 THR CB C 68.8 0.5 1 143 . 15 THR CG2 C 22.8 0.5 1 144 . 15 THR N N 121.8 0.2 1 145 . 16 VAL H H 8.57 0.01 1 146 . 16 VAL HA H 3.30 0.04 1 147 . 16 VAL HB H 1.95 0.04 1 148 . 16 VAL HG1 H 1.09 0.04 2 149 . 16 VAL HG2 H 0.74 0.04 2 150 . 16 VAL C C 173.1 0.2 1 151 . 16 VAL CA C 67.2 0.5 1 152 . 16 VAL CB C 32.2 0.5 1 153 . 16 VAL CG1 C 24.4 0.5 2 154 . 16 VAL CG2 C 22.0 0.5 2 155 . 16 VAL N N 122.5 0.2 1 156 . 17 GLY H H 8.70 0.01 1 157 . 17 GLY HA2 H 3.48 0.04 1 158 . 17 GLY HA3 H 3.48 0.04 1 159 . 17 GLY C C 176.0 0.2 9 160 . 17 GLY CA C 48.9 0.5 1 161 . 17 GLY N N 108.4 0.2 1 162 . 18 SER H H 7.16 0.01 1 163 . 18 SER HA H 3.24 0.04 1 164 . 18 SER HB2 H 3.54 0.04 1 165 . 18 SER HB3 H 3.54 0.04 1 166 . 18 SER C C 173.1 0.2 1 167 . 18 SER CA C 61.9 0.5 1 168 . 18 SER CB C 63.2 0.5 1 169 . 18 SER N N 117.8 0.2 1 170 . 19 LEU H H 7.31 0.01 1 171 . 19 LEU HA H 4.06 0.04 1 172 . 19 LEU HB2 H 1.78 0.04 2 173 . 19 LEU HB3 H 1.55 0.04 2 174 . 19 LEU HD1 H 0.83 0.04 2 175 . 19 LEU HD2 H 0.79 0.04 2 176 . 19 LEU C C 170.6 0.2 1 177 . 19 LEU CA C 58.1 0.5 1 178 . 19 LEU CB C 43.0 0.5 1 179 . 19 LEU CD1 C 23.6 0.5 2 180 . 19 LEU N N 122.9 0.2 1 181 . 20 LEU H H 9.14 0.01 1 182 . 20 LEU HA H 3.99 0.04 1 183 . 20 LEU HB2 H 1.60 0.04 1 184 . 20 LEU HB3 H 1.60 0.04 1 185 . 20 LEU HD1 H 0.92 0.04 2 186 . 20 LEU C C 172.3 0.2 1 187 . 20 LEU CA C 58.2 0.5 1 188 . 20 LEU CB C 43.0 0.5 1 189 . 20 LEU CD1 C 25.3 0.5 2 190 . 20 LEU N N 124.2 0.2 1 191 . 21 SER H H 8.27 0.01 1 192 . 21 SER HA H 4.02 0.04 1 193 . 21 SER HB2 H 4.32 0.04 1 194 . 21 SER HB3 H 4.32 0.04 1 195 . 21 SER C C 174.0 0.2 1 196 . 21 SER CA C 62.4 0.5 1 197 . 21 SER CB C 62.4 0.5 1 198 . 21 SER N N 115.5 0.2 1 199 . 22 ARG H H 7.44 0.01 1 200 . 22 ARG HA H 4.24 0.04 2 201 . 22 ARG HB2 H 2.00 0.04 1 202 . 22 ARG HB3 H 2.00 0.04 1 203 . 22 ARG HG2 H 1.71 0.04 2 204 . 22 ARG HG3 H 1.85 0.04 2 205 . 22 ARG HD2 H 3.20 0.04 1 206 . 22 ARG HD3 H 3.20 0.04 1 207 . 22 ARG C C 171.4 0.2 1 208 . 22 ARG CA C 59.1 0.5 1 209 . 22 ARG CB C 30.4 0.5 1 210 . 22 ARG CG C 28.5 0.5 1 211 . 22 ARG CD C 43.9 0.5 1 212 . 22 ARG N N 122.1 0.2 1 213 . 23 SER H H 7.85 0.01 1 214 . 23 SER HA H 4.27 0.04 1 215 . 23 SER HB2 H 3.92 0.04 2 216 . 23 SER HB3 H 3.99 0.04 2 217 . 23 SER C C 174.9 0.2 1 218 . 23 SER CA C 62.3 0.5 1 219 . 23 SER CB C 63.8 0.5 1 220 . 23 SER N N 116.2 0.2 1 221 . 24 LEU H H 7.80 0.01 1 222 . 24 LEU HA H 4.32 0.04 1 223 . 24 LEU HB2 H 1.54 0.04 1 224 . 24 LEU HB3 H 1.54 0.04 1 225 . 24 LEU HG H 1.54 0.04 1 226 . 24 LEU HD1 H 0.79 0.04 2 227 . 24 LEU HD2 H 0.64 0.04 2 228 . 24 LEU C C 174.7 0.2 1 229 . 24 LEU CA C 55.1 0.5 1 230 . 24 LEU CB C 44.0 0.5 1 231 . 24 LEU CG C 27.7 0.5 1 232 . 24 LEU CD1 C 22.8 0.5 2 233 . 24 LEU CD2 C 26.9 0.5 2 234 . 24 LEU N N 118.5 0.2 1 235 . 25 ASN H H 8.01 0.01 1 236 . 25 ASN HA H 4.39 0.04 1 237 . 25 ASN HB2 H 3.24 0.04 2 238 . 25 ASN HB3 H 2.68 0.04 2 239 . 25 ASN HD21 H 6.73 0.04 2 240 . 25 ASN HD22 H 7.47 0.04 2 241 . 25 ASN C C 176.5 0.2 1 242 . 25 ASN CA C 54.6 0.5 1 243 . 25 ASN CB C 37.7 0.5 1 244 . 25 ASN N N 118.9 0.2 1 245 . 25 ASN ND2 N 112.0 0.2 1 246 . 26 ILE H H 7.82 0.01 1 247 . 26 ILE HA H 4.88 0.04 1 248 . 26 ILE HB H 1.81 0.04 1 249 . 26 ILE HG12 H 1.37 0.04 1 250 . 26 ILE HG13 H 1.37 0.04 1 251 . 26 ILE HG2 H 0.88 0.04 1 252 . 26 ILE HD1 H 0.66 0.04 1 253 . 26 ILE CA C 59.0 0.5 1 254 . 26 ILE CB C 40.1 0.5 1 255 . 26 ILE CG1 C 24.4 0.5 2 256 . 26 ILE CG2 C 18.8 0.5 2 257 . 26 ILE CD1 C 14.7 0.5 1 258 . 26 ILE N N 113.6 0.2 1 259 . 27 PRO HA H 4.38 0.04 1 260 . 27 PRO HB2 H 2.39 0.04 1 261 . 27 PRO HB3 H 1.86 0.04 1 262 . 27 PRO HG2 H 2.26 0.04 2 263 . 27 PRO HG3 H 2.08 0.04 2 264 . 27 PRO HD2 H 3.78 0.04 2 265 . 27 PRO HD3 H 3.99 0.04 2 266 . 27 PRO C C 177.3 0.2 1 267 . 27 PRO CA C 63.6 0.5 1 268 . 27 PRO CB C 33.4 0.5 1 269 . 27 PRO CG C 28.5 0.5 1 270 . 27 PRO CD C 51.3 0.5 1 271 . 28 PHE H H 7.71 0.01 1 272 . 28 PHE HA H 5.73 0.04 1 273 . 28 PHE HB2 H 3.30 0.04 2 274 . 28 PHE HB3 H 2.60 0.04 2 275 . 28 PHE HD1 H 6.95 0.01 1 276 . 28 PHE HD2 H 6.95 0.01 1 277 . 28 PHE HE1 H 7.33 0.01 1 278 . 28 PHE HE2 H 7.33 0.01 1 279 . 28 PHE HZ H 7.25 0.01 1 280 . 28 PHE C C 176.3 0.2 1 281 . 28 PHE CA C 55.2 0.5 1 282 . 28 PHE CB C 43.0 0.5 1 283 . 28 PHE N N 120.2 0.2 1 284 . 29 TYR H H 8.30 0.01 1 285 . 29 TYR HA H 4.13 0.04 1 286 . 29 TYR HB2 H 3.51 0.04 2 287 . 29 TYR HB3 H 3.09 0.04 2 288 . 29 TYR C C 173.8 0.2 9 289 . 29 TYR CA C 57.5 0.5 1 290 . 29 TYR CB C 45.4 0.5 1 291 . 29 TYR N N 125.3 0.2 1 292 . 30 ASP H H 8.88 0.01 1 293 . 30 ASP HA H 4.02 0.04 1 294 . 30 ASP HB2 H 2.41 0.04 2 295 . 30 ASP HB3 H 0.99 0.04 2 296 . 30 ASP C C 179.3 0.2 1 297 . 30 ASP CA C 51.9 0.5 1 298 . 30 ASP CB C 44.7 0.5 1 299 . 30 ASP N N 122.4 0.2 1 300 . 31 VAL H H 8.91 0.01 1 301 . 31 VAL HA H 3.29 0.04 1 302 . 31 VAL HB H 2.20 0.04 1 303 . 31 VAL HG1 H 1.12 0.04 2 304 . 31 VAL HG2 H 1.00 0.04 2 305 . 31 VAL C C 173.6 0.2 1 306 . 31 VAL CA C 68.8 0.5 1 307 . 31 VAL CB C 32.1 0.5 1 308 . 31 VAL CG1 C 24.4 0.5 2 309 . 31 VAL CG2 C 25.3 0.5 2 310 . 31 VAL N N 127.1 0.2 1 311 . 32 ASP H H 8.51 0.01 1 312 . 32 ASP HA H 4.14 0.04 1 313 . 32 ASP HB2 H 2.66 0.04 2 314 . 32 ASP HB3 H 2.89 0.04 2 315 . 32 ASP C C 170.6 0.2 1 316 . 32 ASP CA C 58.3 0.5 1 317 . 32 ASP CB C 39.8 0.5 1 318 . 32 ASP N N 119.1 0.2 1 319 . 33 GLU H H 7.94 0.01 1 320 . 33 GLU HA H 4.12 0.04 1 321 . 33 GLU HB2 H 2.32 0.04 1 322 . 33 GLU HB3 H 2.32 0.04 1 323 . 33 GLU HG2 H 2.51 0.04 1 324 . 33 GLU HG3 H 2.51 0.04 1 325 . 33 GLU C C 171.0 0.2 1 326 . 33 GLU CA C 59.4 0.5 1 327 . 33 GLU CB C 30.4 0.5 1 328 . 33 GLU N N 121.6 0.2 1 329 . 34 GLU H H 8.66 0.01 1 330 . 34 GLU HA H 4.15 0.04 1 331 . 34 GLU HB2 H 2.18 0.04 1 332 . 34 GLU HB3 H 2.18 0.04 1 333 . 34 GLU C C 170.8 0.2 1 334 . 34 GLU CA C 59.4 0.5 1 335 . 34 GLU CB C 30.1 0.5 1 336 . 34 GLU N N 121.0 0.2 1 337 . 35 VAL H H 9.33 0.01 1 338 . 35 VAL HA H 3.55 0.04 1 339 . 35 VAL HB H 2.55 0.04 1 340 . 35 VAL HG1 H 1.10 0.04 2 341 . 35 VAL HG2 H 1.06 0.04 2 342 . 35 VAL C C 173.3 0.2 1 343 . 35 VAL CA C 67.8 0.5 1 344 . 35 VAL CB C 31.5 0.5 1 345 . 35 VAL CG1 C 22.8 0.5 2 346 . 35 VAL CG2 C 24.4 0.5 2 347 . 35 VAL N N 121.6 0.2 1 348 . 36 GLN H H 7.44 0.01 1 349 . 36 GLN HA H 4.45 0.04 1 350 . 36 GLN HB2 H 2.31 0.04 1 351 . 36 GLN HB3 H 2.31 0.04 1 352 . 36 GLN HG2 H 2.69 0.04 2 353 . 36 GLN HG3 H 2.87 0.04 2 354 . 36 GLN HE21 H 7.22 0.04 2 355 . 36 GLN HE22 H 7.12 0.04 2 356 . 36 GLN C C 170.9 0.2 1 357 . 36 GLN CA C 59.6 0.5 1 358 . 36 GLN CB C 30.4 0.5 1 359 . 36 GLN CG C 36.6 0.5 1 360 . 36 GLN N N 118.2 0.2 1 361 . 36 GLN NE2 N 112.8 0.04 1 362 . 37 LYS H H 8.13 0.01 1 363 . 37 LYS HA H 4.08 0.04 1 364 . 37 LYS HB2 H 1.97 0.04 1 365 . 37 LYS HB3 H 1.97 0.04 1 366 . 37 LYS HE2 H 2.29 0.04 1 367 . 37 LYS HE3 H 2.29 0.04 1 368 . 37 LYS C C 171.4 0.2 1 369 . 37 LYS CA C 59.6 0.5 1 370 . 37 LYS CB C 33.0 0.5 1 371 . 37 LYS N N 121.4 0.2 1 372 . 38 ARG H H 8.09 0.01 1 373 . 38 ARG HA H 4.12 0.04 1 374 . 38 ARG HB2 H 1.98 0.04 1 375 . 38 ARG HB3 H 1.98 0.04 1 376 . 38 ARG HG2 H 1.77 0.04 1 377 . 38 ARG HG3 H 1.77 0.04 1 378 . 38 ARG HD2 H 2.95 0.04 2 379 . 38 ARG HD3 H 3.20 0.04 2 380 . 38 ARG C C 172.0 0.2 1 381 . 38 ARG CA C 59.2 0.5 1 382 . 38 ARG CB C 30.5 0.5 1 383 . 38 ARG CG C 28.5 0.5 1 384 . 38 ARG CD C 44.8 0.5 1 385 . 38 ARG N N 119.1 0.2 1 386 . 39 GLU H H 8.17 0.01 1 387 . 39 GLU HA H 4.17 0.04 1 388 . 39 GLU HB2 H 2.20 0.04 1 389 . 39 GLU HB3 H 2.20 0.04 1 390 . 39 GLU HG2 H 2.28 0.04 1 391 . 39 GLU HG3 H 2.28 0.04 1 392 . 39 GLU C C 173.2 0.2 1 393 . 39 GLU CA C 57.2 0.5 1 394 . 39 GLU CB C 32.3 0.5 1 395 . 39 GLU CG C 38.3 0.5 1 396 . 39 GLU N N 116.7 0.2 1 397 . 40 GLY H H 8.17 0.01 1 398 . 40 GLY HA2 H 4.04 0.04 2 399 . 40 GLY HA3 H 3.87 0.04 2 400 . 40 GLY C C 177.2 0.2 1 401 . 40 GLY CA C 46.3 0.5 1 402 . 40 GLY N N 108.9 0.2 1 403 . 41 LEU H H 7.13 0.01 1 404 . 41 LEU HA H 4.72 0.04 1 405 . 41 LEU HB2 H 1.65 0.04 2 406 . 41 LEU HB3 H 1.41 0.04 2 407 . 41 LEU HD1 H 0.94 0.04 2 408 . 41 LEU HD2 H 0.84 0.04 2 409 . 41 LEU C C 175.6 0.2 1 410 . 41 LEU CA C 52.8 0.5 1 411 . 41 LEU CB C 48.9 0.5 1 412 . 41 LEU N N 118.6 0.2 1 413 . 42 SER H H 8.51 0.01 1 414 . 42 SER HA H 4.82 0.04 1 415 . 42 SER HB2 H 4.02 0.04 2 416 . 42 SER HB3 H 4.32 0.04 2 417 . 42 SER C C 175.3 0.2 1 418 . 42 SER CA C 57.1 0.5 1 419 . 42 SER CB C 64.9 0.5 1 420 . 42 SER N N 115.1 0.2 1 421 . 43 ILE H H 8.89 0.01 1 422 . 43 ILE HA H 3.92 0.04 1 423 . 43 ILE HB H 2.14 0.04 1 424 . 43 ILE HG12 H 1.21 0.04 2 425 . 43 ILE HG13 H 1.92 0.04 2 426 . 43 ILE HG2 H 0.53 0.04 1 427 . 43 ILE HD1 H 1.20 0.04 1 428 . 43 ILE CA C 68.7 0.5 1 429 . 43 ILE CB C 35.2 0.5 1 430 . 43 ILE CG1 C 31.8 0.5 2 431 . 43 ILE CG2 C 18.8 0.5 2 432 . 43 ILE CD1 C 13.8 0.5 1 433 . 43 ILE N N 120.7 0.2 1 434 . 44 PRO HA H 3.94 0.04 1 435 . 44 PRO HB2 H 2.26 0.04 1 436 . 44 PRO HB3 H 2.26 0.04 1 437 . 44 PRO HG2 H 1.79 0.04 2 438 . 44 PRO HG3 H 1.57 0.04 2 439 . 44 PRO HD2 H 3.72 0.04 2 440 . 44 PRO HD3 H 3.87 0.04 2 441 . 44 PRO C C 171.3 0.2 1 442 . 44 PRO CA C 67.4 0.5 1 443 . 44 PRO CB C 32.0 0.5 1 444 . 44 PRO CD C 49.6 0.5 1 445 . 45 GLN H H 7.40 0.01 1 446 . 45 GLN HA H 4.20 0.04 1 447 . 45 GLN HB2 H 2.64 0.04 2 448 . 45 GLN HB3 H 1.92 0.04 2 449 . 45 GLN HG2 H 2.52 0.04 2 450 . 45 GLN HG3 H 2.41 0.04 2 451 . 45 GLN HE21 H 6.85 0.04 2 452 . 45 GLN HE22 H 7.59 0.04 2 453 . 45 GLN C C 172.0 0.2 9 454 . 45 GLN CA C 59.7 0.5 1 455 . 45 GLN CB C 30.9 0.5 1 456 . 45 GLN CG C 35.8 0.5 1 457 . 45 GLN N N 117.1 0.2 1 458 . 45 GLN NE2 N 112.8 0.2 1 459 . 46 ILE H H 8.88 0.01 1 460 . 46 ILE HA H 3.50 0.04 1 461 . 46 ILE HB H 2.25 0.04 1 462 . 46 ILE HG12 H 1.17 0.04 1 463 . 46 ILE HG13 H 1.17 0.04 1 464 . 46 ILE HG2 H 1.03 0.04 1 465 . 46 ILE HD1 H 0.89 0.04 1 466 . 46 ILE C C 171.9 0.2 1 467 . 46 ILE CA C 67.2 0.5 1 468 . 46 ILE CB C 39.1 0.5 1 469 . 46 ILE CG2 C 19.6 0.5 1 470 . 46 ILE CD1 C 15.5 0.5 1 471 . 46 ILE N N 122.6 0.2 1 472 . 47 PHE H H 8.67 0.01 1 473 . 47 PHE HA H 3.62 0.04 1 474 . 47 PHE HB2 H 3.22 0.04 2 475 . 47 PHE HB3 H 2.98 0.04 2 476 . 47 PHE HD1 H 7.21 0.04 1 477 . 47 PHE HD2 H 7.21 0.04 1 478 . 47 PHE C C 172.6 0.2 1 479 . 47 PHE CA C 63.2 0.5 1 480 . 47 PHE CB C 38.8 0.5 1 481 . 47 PHE N N 121.3 0.2 1 482 . 48 GLU H H 8.09 0.01 1 483 . 48 GLU HA H 4.09 0.04 1 484 . 48 GLU HB2 H 2.15 0.04 1 485 . 48 GLU HB3 H 2.15 0.04 1 486 . 48 GLU HG2 H 2.36 0.04 1 487 . 48 GLU HG3 H 2.36 0.04 1 488 . 48 GLU C C 172.7 0.2 1 489 . 48 GLU CA C 59.5 0.5 1 490 . 48 GLU CB C 30.9 0.5 1 491 . 48 GLU CG C 37.4 0.5 1 492 . 48 GLU N N 118.1 0.2 1 493 . 49 LYS H H 8.63 0.01 1 494 . 49 LYS HA H 4.25 0.04 1 495 . 49 LYS HB2 H 1.81 0.04 1 496 . 49 LYS HB3 H 1.81 0.04 1 497 . 49 LYS HG2 H 1.51 0.04 2 498 . 49 LYS HG3 H 1.64 0.04 2 499 . 49 LYS HE2 H 2.99 0.04 2 500 . 49 LYS HE3 H 3.05 0.04 2 501 . 49 LYS C C 172.7 0.2 1 502 . 49 LYS CA C 59.1 0.5 1 503 . 49 LYS CB C 34.3 0.5 1 504 . 49 LYS CG C 26.1 0.5 1 505 . 49 LYS CE C 43.1 0.5 1 506 . 49 LYS N N 117.1 0.2 1 507 . 50 LYS H H 8.30 0.01 1 508 . 50 LYS HA H 4.44 0.04 1 509 . 50 LYS HB2 H 1.20 0.04 2 510 . 50 LYS HB3 H 1.62 0.04 2 511 . 50 LYS HG2 H 0.78 0.04 2 512 . 50 LYS HG3 H 0.99 0.04 2 513 . 50 LYS HD2 H 1.01 0.04 1 514 . 50 LYS HD3 H 1.01 0.04 1 515 . 50 LYS HE2 H 2.53 0.04 1 516 . 50 LYS HE3 H 2.53 0.04 1 517 . 50 LYS C C 173.3 0.2 1 518 . 50 LYS CA C 56.6 0.5 1 519 . 50 LYS CB C 35.2 0.5 1 520 . 50 LYS CG C 30.0 0.5 1 521 . 50 LYS CD C 26.1 0.5 1 522 . 50 LYS CE C 43.1 0.5 1 523 . 50 LYS N N 117.1 0.2 1 524 . 51 GLY H H 7.66 0.01 1 525 . 51 GLY HA2 H 4.48 0.04 2 526 . 51 GLY HA3 H 4.10 0.04 2 527 . 51 GLY C C 173.9 0.2 1 528 . 51 GLY CA C 44.8 0.5 1 529 . 51 GLY N N 110.3 0.2 1 530 . 52 GLU H H 8.58 0.01 1 531 . 52 GLU C C 172.9 0.2 1 532 . 52 GLU CA C 60.0 0.5 1 533 . 52 GLU CB C 29.8 0.5 1 534 . 52 GLU N N 122.5 0.2 1 535 . 53 ALA H H 8.61 0.01 1 536 . 53 ALA HA H 4.02 0.04 1 537 . 53 ALA HB H 1.43 0.04 1 538 . 53 ALA C C 170.0 0.2 1 539 . 53 ALA CA C 56.1 0.5 1 540 . 53 ALA CB C 17.5 0.5 1 541 . 53 ALA N N 121.6 0.2 1 542 . 54 TYR H H 7.90 0.01 1 543 . 54 TYR HA H 4.02 0.04 1 544 . 54 TYR HB2 H 2.94 0.04 1 545 . 54 TYR HB3 H 2.94 0.04 1 546 . 54 TYR HD1 H 6.74 0.04 1 547 . 54 TYR HD2 H 6.74 0.04 1 548 . 54 TYR HE1 H 6.87 0.04 1 549 . 54 TYR HE2 H 6.87 0.04 1 550 . 54 TYR C C 173.1 0.2 1 551 . 54 TYR CA C 61.5 0.5 1 552 . 54 TYR CB C 38.7 0.5 1 553 . 54 TYR CD1 C 131.5 0.5 1 554 . 54 TYR CD2 C 131.5 0.5 1 555 . 54 TYR CE1 C 119.4 0.5 9 556 . 54 TYR CE2 C 119.4 0.5 9 557 . 54 TYR N N 120.8 0.2 1 558 . 55 PHE H H 7.52 0.01 1 559 . 55 PHE HA H 3.85 0.04 1 560 . 55 PHE HB2 H 2.79 0.04 2 561 . 55 PHE HB3 H 3.04 0.04 2 562 . 55 PHE HD1 H 6.96 0.04 1 563 . 55 PHE HD2 H 6.96 0.04 1 564 . 55 PHE HE1 H 7.44 0.04 1 565 . 55 PHE HE2 H 7.44 0.04 1 566 . 55 PHE HZ H 7.66 0.04 1 567 . 55 PHE C C 174.9 0.2 1 568 . 55 PHE CA C 62.5 0.5 1 569 . 55 PHE CB C 39.2 0.5 1 570 . 55 PHE CE1 C 133.3 0.5 1 571 . 55 PHE CE2 C 133.3 0.5 1 572 . 55 PHE CZ C 131.7 0.5 1 573 . 55 PHE N N 121.2 0.2 1 574 . 56 ARG H H 8.76 0.01 1 575 . 56 ARG HA H 4.31 0.04 1 576 . 56 ARG HB2 H 1.95 0.04 1 577 . 56 ARG HB3 H 1.95 0.04 1 578 . 56 ARG C C 175.7 0.2 1 579 . 56 ARG CA C 56.7 0.5 1 580 . 56 ARG CB C 28.7 0.5 1 581 . 56 ARG N N 116.7 0.2 1 582 . 57 LYS H H 7.46 0.01 1 583 . 57 LYS HA H 4.08 0.04 1 584 . 57 LYS HB2 H 1.79 0.04 1 585 . 57 LYS HB3 H 1.79 0.04 1 586 . 57 LYS HG2 H 1.27 0.04 2 587 . 57 LYS HG3 H 1.48 0.04 2 588 . 57 LYS HD2 H 1.62 0.04 1 589 . 57 LYS HD3 H 1.62 0.04 1 590 . 57 LYS HE2 H 2.91 0.04 1 591 . 57 LYS HE3 H 2.91 0.04 1 592 . 57 LYS C C 172.2 0.2 1 593 . 57 LYS CA C 59.3 0.5 1 594 . 57 LYS CB C 33.2 0.5 1 595 . 57 LYS CG C 25.3 0.5 1 596 . 57 LYS CD C 30.1 0.5 1 597 . 57 LYS CE C 43.1 0.5 1 598 . 57 LYS N N 121.3 0.2 1 599 . 58 LEU H H 7.78 0.01 1 600 . 58 LEU HA H 3.94 0.04 1 601 . 58 LEU HB2 H 1.11 0.04 2 602 . 58 LEU HB3 H 1.54 0.04 2 603 . 58 LEU HG H 1.39 0.04 1 604 . 58 LEU HD1 H 0.86 0.04 2 605 . 58 LEU HD2 H 0.96 0.04 2 606 . 58 LEU C C 172.1 0.2 1 607 . 58 LEU CA C 57.6 0.5 1 608 . 58 LEU CB C 42.2 0.5 1 609 . 58 LEU CG C 27.7 0.5 1 610 . 58 LEU CD1 C 24.4 0.5 2 611 . 58 LEU CD2 C 28.5 0.5 2 612 . 58 LEU N N 122.9 0.2 1 613 . 59 GLU H H 8.75 0.01 1 614 . 59 GLU HA H 3.66 0.04 1 615 . 59 GLU HB2 H 1.16 0.04 1 616 . 59 GLU HB3 H 1.16 0.04 1 617 . 59 GLU HG2 H 1.87 0.04 2 618 . 59 GLU HG3 H 2.44 0.04 2 619 . 59 GLU C C 173.5 0.2 1 620 . 59 GLU CA C 59.5 0.5 1 621 . 59 GLU CB C 27.2 0.5 1 622 . 59 GLU CG C 35.8 0.5 1 623 . 59 GLU N N 116.9 0.2 1 624 . 60 PHE H H 6.71 0.01 1 625 . 60 PHE HA H 4.59 0.04 1 626 . 60 PHE HB2 H 3.07 0.04 2 627 . 60 PHE HB3 H 3.28 0.04 2 628 . 60 PHE HD1 H 7.32 0.04 1 629 . 60 PHE HD2 H 7.32 0.04 1 630 . 60 PHE C C 173.7 0.2 1 631 . 60 PHE CA C 57.6 0.5 1 632 . 60 PHE CB C 38.2 0.5 1 633 . 60 PHE N N 121.0 0.2 1 634 . 61 GLU H H 7.84 0.01 1 635 . 61 GLU HA H 3.54 0.04 1 636 . 61 GLU HB2 H 2.10 0.04 1 637 . 61 GLU HB3 H 2.10 0.04 1 638 . 61 GLU HG2 H 2.10 0.04 2 639 . 61 GLU HG3 H 2.29 0.04 2 640 . 61 GLU C C 171.0 0.2 1 641 . 61 GLU CA C 61.0 0.5 1 642 . 61 GLU CB C 36.6 0.5 1 643 . 61 GLU CG C 29.3 0.5 1 644 . 61 GLU N N 121.3 0.2 1 645 . 62 VAL H H 8.67 0.01 1 646 . 62 VAL HA H 3.53 0.04 1 647 . 62 VAL HB H 1.98 0.04 1 648 . 62 VAL HG1 H 0.95 0.04 1 649 . 62 VAL HG2 H 0.95 0.04 1 650 . 62 VAL C C 173.3 0.2 1 651 . 62 VAL CA C 66.9 0.5 1 652 . 62 VAL CB C 31.0 0.5 1 653 . 62 VAL CG1 C 23.6 0.5 2 654 . 62 VAL CG2 C 25.3 0.5 2 655 . 62 VAL N N 120.6 0.2 1 656 . 63 LEU H H 7.97 0.01 1 657 . 63 LEU HA H 3.89 0.04 1 658 . 63 LEU HB2 H 2.44 0.04 1 659 . 63 LEU HB3 H 2.44 0.04 1 660 . 63 LEU HG H 1.64 0.04 1 661 . 63 LEU HD1 H 1.05 0.04 2 662 . 63 LEU HD2 H 1.16 0.04 2 663 . 63 LEU C C 170.7 0.2 1 664 . 63 LEU CA C 59.1 0.5 1 665 . 63 LEU CB C 42.1 0.5 1 666 . 63 LEU CG C 27.7 0.5 1 667 . 63 LEU CD1 C 27.7 0.5 2 668 . 63 LEU CD2 C 25.3 0.5 2 669 . 63 LEU N N 121.4 0.2 1 670 . 64 LYS H H 8.14 0.01 1 671 . 64 LYS HA H 3.72 0.04 1 672 . 64 LYS HB2 H 1.50 0.04 2 673 . 64 LYS HB3 H 1.60 0.04 2 674 . 64 LYS HG2 H 0.72 0.04 2 675 . 64 LYS HG3 H -0.07 0.04 2 676 . 64 LYS HD2 H 0.91 0.04 1 677 . 64 LYS HD3 H 0.91 0.04 1 678 . 64 LYS HE2 H 1.79 0.04 1 679 . 64 LYS HE3 H 1.79 0.04 1 680 . 64 LYS C C 171.6 0.2 1 681 . 64 LYS CA C 61.0 0.5 1 682 . 64 LYS CB C 31.9 0.5 1 683 . 64 LYS CG C 25.3 0.5 1 684 . 64 LYS CD C 30.1 0.5 1 685 . 64 LYS CE C 42.3 0.5 1 686 . 64 LYS N N 122.1 0.2 1 687 . 65 ASP H H 7.89 0.01 1 688 . 65 ASP HA H 4.25 0.04 1 689 . 65 ASP HB2 H 2.56 0.04 2 690 . 65 ASP HB3 H 2.84 0.04 2 691 . 65 ASP C C 170.4 0.2 1 692 . 65 ASP CA C 58.0 0.5 1 693 . 65 ASP CB C 41.3 0.5 1 694 . 65 ASP N N 122.5 0.2 1 695 . 66 LEU H H 8.65 0.01 1 696 . 66 LEU HA H 3.78 0.04 1 697 . 66 LEU HB2 H 1.02 0.04 2 698 . 66 LEU HB3 H 1.78 0.04 2 699 . 66 LEU HG H 1.84 0.04 1 700 . 66 LEU HD1 H 0.59 0.04 2 701 . 66 LEU HD2 H 0.18 0.04 2 702 . 66 LEU C C 172.7 0.2 1 703 . 66 LEU CA C 57.3 0.5 1 704 . 66 LEU CB C 43.2 0.5 1 705 . 66 LEU CG C 26.9 0.5 1 706 . 66 LEU CD1 C 27.7 0.5 2 707 . 66 LEU CD2 C 22.0 0.5 2 708 . 66 LEU N N 120.1 0.2 1 709 . 67 SER H H 7.47 0.01 1 710 . 67 SER HA H 4.19 0.04 1 711 . 67 SER HB2 H 4.43 0.04 1 712 . 67 SER HB3 H 4.43 0.04 1 713 . 67 SER C C 171.7 0.2 9 714 . 67 SER CA C 61.0 0.4 1 715 . 67 SER CB C 63.4 0.4 1 716 . 67 SER N N 110.3 0.2 1 717 . 68 GLU H H 7.38 0.01 1 718 . 68 GLU HA H 4.10 0.04 1 719 . 68 GLU HB2 H 2.04 0.04 1 720 . 68 GLU HB3 H 2.04 0.04 1 721 . 68 GLU HG2 H 2.22 0.04 2 722 . 68 GLU HG3 H 2.39 0.04 2 723 . 68 GLU C C 172.5 0.2 1 724 . 68 GLU CA C 58.6 0.5 1 725 . 68 GLU CB C 30.1 0.5 1 726 . 68 GLU CG C 36.6 0.5 1 727 . 68 GLU N N 120.5 0.2 1 728 . 69 LYS H H 7.33 0.01 1 729 . 69 LYS HA H 4.19 0.04 1 730 . 69 LYS HB2 H 1.80 0.04 1 731 . 69 LYS HB3 H 1.80 0.04 1 732 . 69 LYS HG2 H 1.50 0.04 1 733 . 69 LYS HG3 H 1.50 0.04 1 734 . 69 LYS HD2 H 1.70 0.04 2 735 . 69 LYS HD3 H 1.87 0.04 2 736 . 69 LYS HE2 H 2.88 0.04 1 737 . 69 LYS HE3 H 2.88 0.04 1 738 . 69 LYS C C 174.4 0.2 1 739 . 69 LYS CA C 56.7 0.5 1 740 . 69 LYS CB C 33.4 0.5 1 741 . 69 LYS CG C 26.9 0.5 1 742 . 69 LYS CE C 43.1 0.5 1 743 . 69 LYS N N 120.3 0.2 1 744 . 70 GLU H H 8.44 0.01 1 745 . 70 GLU HA H 3.98 0.04 1 746 . 70 GLU HB2 H 1.96 0.04 1 747 . 70 GLU HB3 H 1.96 0.04 1 748 . 70 GLU HG2 H 2.28 0.04 2 749 . 70 GLU HG3 H 2.31 0.04 2 750 . 70 GLU C C 174.5 0.2 1 751 . 70 GLU CA C 58.5 0.5 1 752 . 70 GLU CB C 31.4 0.5 1 753 . 70 GLU CG C 37.4 0.5 1 754 . 70 GLU N N 121.5 0.2 1 755 . 71 ASN H H 7.58 0.01 1 756 . 71 ASN HA H 5.35 0.04 1 757 . 71 ASN HB2 H 2.59 0.04 2 758 . 71 ASN HB3 H 2.89 0.04 2 759 . 71 ASN HD21 H 7.01 0.04 2 760 . 71 ASN HD22 H 7.73 0.04 2 761 . 71 ASN C C 177.3 0.2 1 762 . 71 ASN CA C 51.8 0.5 1 763 . 71 ASN CB C 40.5 0.5 1 764 . 71 ASN N N 116.9 0.2 1 765 . 71 ASN ND2 N 116.7 0.04 1 766 . 72 VAL H H 8.15 0.01 1 767 . 72 VAL HA H 4.75 0.04 1 768 . 72 VAL HB H 2.15 0.04 1 769 . 72 VAL HG1 H 0.91 0.04 2 770 . 72 VAL HG2 H 0.81 0.04 2 771 . 72 VAL C C 178.7 0.2 1 772 . 72 VAL CA C 60.9 0.5 1 773 . 72 VAL CB C 35.3 0.5 1 774 . 72 VAL CG1 C 21.2 0.5 2 775 . 72 VAL CG2 C 22.0 0.5 2 776 . 72 VAL N N 119.1 0.2 1 777 . 73 VAL H H 8.69 0.01 1 778 . 73 VAL HA H 4.84 0.04 1 779 . 73 VAL HB H 2.22 0.04 1 780 . 73 VAL HG1 H 1.05 0.04 2 781 . 73 VAL HG2 H 0.86 0.04 2 782 . 73 VAL C C 176.4 0.2 1 783 . 73 VAL CA C 61.0 0.5 1 784 . 73 VAL CB C 34.0 0.5 1 785 . 73 VAL CG1 C 22.8 0.5 2 786 . 73 VAL CG2 C 22.0 0.5 2 787 . 73 VAL N N 125.2 0.2 1 788 . 74 ILE H H 9.15 0.01 1 789 . 74 ILE HA H 5.34 0.04 1 790 . 74 ILE HB H 1.58 0.04 1 791 . 74 ILE HG12 H 1.47 0.04 1 792 . 74 ILE HG13 H 0.76 0.04 1 793 . 74 ILE HG2 H 0.80 0.04 1 794 . 74 ILE HD1 H 0.67 0.04 1 795 . 74 ILE C C 174.4 0.2 1 796 . 74 ILE CA C 59.1 0.5 1 797 . 74 ILE CB C 41.7 0.5 1 798 . 74 ILE CG1 C 29.3 0.5 1 799 . 74 ILE CG2 C 19.6 0.5 1 800 . 74 ILE CD1 C 15.5 0.5 1 801 . 74 ILE N N 126.9 0.2 1 802 . 75 SER H H 9.17 0.01 1 803 . 75 SER HA H 5.05 0.04 1 804 . 75 SER HB2 H 4.03 0.04 1 805 . 75 SER HB3 H 4.03 0.04 1 806 . 75 SER C C 176.3 0.2 1 807 . 75 SER CA C 58.5 0.5 1 808 . 75 SER CB C 64.9 0.5 1 809 . 75 SER N N 122.4 0.2 1 810 . 76 THR H H 7.61 0.01 1 811 . 76 THR HA H 4.50 0.04 1 812 . 76 THR HB H 4.30 0.04 1 813 . 76 THR HG2 H 1.37 0.04 1 814 . 76 THR C C 176.6 0.2 1 815 . 76 THR CA C 60.9 0.5 1 816 . 76 THR CB C 72.6 0.5 1 817 . 76 THR CG2 C 23.6 0.5 1 818 . 76 THR N N 114.3 0.2 1 819 . 77 GLY H H 8.12 0.01 1 820 . 77 GLY HA2 H 4.32 0.04 2 821 . 77 GLY HA3 H 4.58 0.04 2 822 . 77 GLY C C 174.2 0.2 1 823 . 77 GLY CA C 46.4 0.5 1 824 . 77 GLY N N 110.4 0.2 1 825 . 78 GLY H H 7.98 0.01 1 826 . 78 GLY HA2 H 4.05 0.04 2 827 . 78 GLY HA3 H 4.37 0.04 2 828 . 78 GLY C C 174.5 0.2 1 829 . 78 GLY CA C 48.1 0.5 1 830 . 78 GLY N N 108.5 0.2 1 831 . 79 GLY H H 9.63 0.01 1 832 . 79 GLY HA2 H 3.83 0.04 1 833 . 79 GLY HA3 H 3.83 0.04 1 834 . 79 GLY C C 174.6 0.2 1 835 . 79 GLY CA C 46.4 0.5 1 836 . 79 GLY N N 111.6 0.2 1 837 . 80 LEU H H 6.96 0.01 1 838 . 80 LEU HA H 4.09 0.04 1 839 . 80 LEU HB2 H 1.64 0.04 2 840 . 80 LEU HB3 H 1.80 0.04 2 841 . 80 LEU HG H 1.42 0.04 1 842 . 80 LEU HD1 H 0.95 0.04 2 843 . 80 LEU HD2 H 0.82 0.04 2 844 . 80 LEU C C 172.9 0.2 1 845 . 80 LEU CA C 57.7 0.5 1 846 . 80 LEU CB C 42.0 0.5 1 847 . 80 LEU CG C 25.3 0.5 1 848 . 80 LEU CD1 C 27.7 0.5 2 849 . 80 LEU CD2 C 25.3 0.5 2 850 . 80 LEU N N 126.4 0.2 1 851 . 81 GLY H H 7.37 0.01 1 852 . 81 GLY HA2 H 3.77 0.04 2 853 . 81 GLY HA3 H 4.10 0.04 2 854 . 81 GLY C C 165.8 0.2 1 855 . 81 GLY CA C 46.4 0.5 1 856 . 81 GLY N N 100.9 0.2 1 857 . 82 ALA H H 6.43 0.01 1 858 . 82 ALA HA H 4.24 0.04 1 859 . 82 ALA HB H 1.05 0.04 1 860 . 82 ALA C C 176.0 0.2 1 861 . 82 ALA CA C 50.4 0.5 1 862 . 82 ALA CB C 19.6 0.5 1 863 . 82 ALA N N 114.6 0.2 1 864 . 83 ASN H H 6.98 0.01 1 865 . 83 ASN HA H 4.69 0.04 1 866 . 83 ASN HB2 H 2.63 0.04 2 867 . 83 ASN HB3 H 3.27 0.04 2 868 . 83 ASN HD21 H 6.78 0.04 2 869 . 83 ASN HD22 H 7.46 0.04 2 870 . 83 ASN C C 175.3 0.2 1 871 . 83 ASN CA C 52.9 0.5 1 872 . 83 ASN CB C 39.1 0.5 1 873 . 83 ASN N N 121.4 0.2 1 874 . 83 ASN ND2 N 112.0 0.2 1 875 . 84 GLU H H 9.01 0.01 1 876 . 84 GLU HA H 3.62 0.04 1 877 . 84 GLU HB2 H 1.99 0.04 1 878 . 84 GLU HB3 H 1.99 0.04 1 879 . 84 GLU HG2 H 2.21 0.04 1 880 . 84 GLU HG3 H 2.21 0.04 1 881 . 84 GLU C C 173.0 0.2 1 882 . 84 GLU CA C 61.0 0.5 1 883 . 84 GLU CB C 30.0 0.5 1 884 . 84 GLU CG C 38.3 0.5 1 885 . 84 GLU N N 128.0 0.2 1 886 . 85 GLU H H 7.95 0.01 1 887 . 85 GLU HA H 4.12 0.04 1 888 . 85 GLU HB2 H 2.02 0.04 1 889 . 85 GLU HB3 H 2.02 0.04 1 890 . 85 GLU C C 170.8 0.2 1 891 . 85 GLU CA C 60.1 0.5 1 892 . 85 GLU CB C 30.0 0.5 1 893 . 85 GLU N N 119.8 0.2 1 894 . 86 ALA H H 7.53 0.01 1 895 . 86 ALA HA H 3.86 0.04 1 896 . 86 ALA HB H 0.93 0.04 1 897 . 86 ALA C C 171.3 0.2 1 898 . 86 ALA CA C 55.3 0.5 1 899 . 86 ALA CB C 17.9 0.5 1 900 . 86 ALA N N 125.1 0.2 1 901 . 87 LEU H H 9.05 0.01 1 902 . 87 LEU HA H 4.01 0.04 1 903 . 87 LEU HB2 H 1.36 0.04 2 904 . 87 LEU HB3 H 1.75 0.04 2 905 . 87 LEU HG H 1.45 0.04 1 906 . 87 LEU HD1 H 0.94 0.04 2 907 . 87 LEU HD2 H 0.84 0.04 2 908 . 87 LEU C C 171.9 0.2 1 909 . 87 LEU CA C 58.6 0.5 1 910 . 87 LEU CB C 40.8 0.5 1 911 . 87 LEU CG C 28.5 0.5 1 912 . 87 LEU CD1 C 24.4 0.5 2 913 . 87 LEU CD2 C 27.7 0.5 2 914 . 87 LEU N N 123.3 0.2 1 915 . 88 ASN H H 8.36 0.01 1 916 . 88 ASN HA H 4.45 0.04 1 917 . 88 ASN HB2 H 2.79 0.04 1 918 . 88 ASN HB3 H 2.89 0.04 1 919 . 88 ASN HD21 H 7.03 0.04 2 920 . 88 ASN HD22 H 7.55 0.04 2 921 . 88 ASN C C 172.1 0.2 1 922 . 88 ASN CA C 56.3 0.5 1 923 . 88 ASN CB C 37.8 0.5 1 924 . 88 ASN N N 118.6 0.2 1 925 . 88 ASN ND2 N 113.5 0.2 1 926 . 89 PHE H H 8.02 0.01 1 927 . 89 PHE HA H 4.17 0.04 1 928 . 89 PHE HB2 H 3.42 0.04 2 929 . 89 PHE HB3 H 3.54 0.04 2 930 . 89 PHE HD1 H 6.84 0.04 1 931 . 89 PHE HD2 H 6.84 0.04 1 932 . 89 PHE HE1 H 7.26 0.04 1 933 . 89 PHE HE2 H 7.26 0.04 1 934 . 89 PHE HZ H 7.17 0.04 1 935 . 89 PHE C C 172.4 0.2 1 936 . 89 PHE CA C 61.9 0.5 1 937 . 89 PHE CB C 38.3 0.5 1 938 . 89 PHE N N 123.6 0.2 1 939 . 90 MET H H 8.78 0.01 1 940 . 90 MET HA H 4.12 0.04 1 941 . 90 MET HB2 H 2.35 0.04 2 942 . 90 MET HB3 H 2.55 0.04 2 943 . 90 MET HG2 H 2.35 0.04 1 944 . 90 MET HG3 H 2.35 0.04 1 945 . 90 MET C C 172.9 0.2 1 946 . 90 MET CA C 61.0 0.5 1 947 . 90 MET CB C 36.6 0.5 1 948 . 90 MET CG C 30.9 0.5 1 949 . 90 MET N N 122.1 0.2 1 950 . 91 LYS H H 8.51 0.01 1 951 . 91 LYS HA H 4.26 0.04 1 952 . 91 LYS HB2 H 1.83 0.04 2 953 . 91 LYS HB3 H 2.04 0.04 2 954 . 91 LYS HE2 H 2.95 0.04 1 955 . 91 LYS HE3 H 2.95 0.04 1 956 . 91 LYS C C 172.5 0.2 1 957 . 91 LYS CA C 60.0 0.5 1 958 . 91 LYS CB C 32.9 0.5 1 959 . 91 LYS CE C 43.1 0.5 1 960 . 91 LYS N N 117.4 0.2 1 961 . 92 SER H H 7.53 0.01 1 962 . 92 SER HA H 4.40 0.04 1 963 . 92 SER HB2 H 3.94 0.04 2 964 . 92 SER HB3 H 3.99 0.04 2 965 . 92 SER C C 175.7 0.2 9 966 . 92 SER CA C 60.0 0.5 1 967 . 92 SER CB C 63.8 0.5 1 968 . 92 SER N N 113.1 0.2 1 969 . 93 ARG H H 7.45 0.01 1 970 . 93 ARG HA H 4.56 0.04 1 971 . 93 ARG HB2 H 1.79 0.04 2 972 . 93 ARG HB3 H 1.92 0.04 2 973 . 93 ARG HG2 H 1.09 0.04 2 974 . 93 ARG HG3 H 1.16 0.04 2 975 . 93 ARG HD2 H 2.65 0.04 2 976 . 93 ARG HD3 H 2.73 0.04 2 977 . 93 ARG C C 173.6 0.2 1 978 . 93 ARG CA C 55.5 0.5 1 979 . 93 ARG CB C 33.0 0.5 1 980 . 93 ARG CG C 26.9 0.5 1 981 . 93 ARG CD C 43.9 0.5 1 982 . 93 ARG N N 121.3 0.2 1 983 . 94 GLY H H 8.39 0.01 1 984 . 94 GLY HA2 H 4.38 0.04 2 985 . 94 GLY HA3 H 4.48 0.04 2 986 . 94 GLY C C 180.0 0.2 1 987 . 94 GLY CA C 47.4 0.5 1 988 . 94 GLY N N 112.8 0.2 1 989 . 95 THR H H 8.57 0.01 1 990 . 95 THR HA H 4.71 0.04 1 991 . 95 THR HB H 3.89 0.04 1 992 . 95 THR HG2 H 1.26 0.04 1 993 . 95 THR C C 176.6 0.2 1 994 . 95 THR CA C 62.9 0.5 1 995 . 95 THR CB C 71.2 0.5 1 996 . 95 THR CG2 C 22.8 0.5 1 997 . 95 THR N N 118.9 0.2 1 998 . 96 THR H H 9.74 0.01 1 999 . 96 THR HA H 5.24 0.04 1 1000 . 96 THR HB H 3.98 0.04 1 1001 . 96 THR HG2 H 1.23 0.04 1 1002 . 96 THR C C 177.3 0.2 1 1003 . 96 THR CA C 60.0 0.5 1 1004 . 96 THR CB C 72.6 0.5 1 1005 . 96 THR CG2 C 26.1 0.5 1 1006 . 96 THR N N 119.0 0.2 1 1007 . 97 VAL H H 9.23 0.01 1 1008 . 97 VAL HA H 4.87 0.04 1 1009 . 97 VAL HB H 2.22 0.04 1 1010 . 97 VAL HG1 H 0.78 0.04 2 1011 . 97 VAL HG2 H 0.68 0.04 2 1012 . 97 VAL C C 176.7 0.2 1 1013 . 97 VAL CA C 60.1 0.5 1 1014 . 97 VAL CB C 34.3 0.5 1 1015 . 97 VAL CG1 C 20.4 0.5 2 1016 . 97 VAL CG2 C 22.0 0.5 2 1017 . 97 VAL N N 124.9 0.2 1 1018 . 98 PHE H H 9.58 0.01 1 1019 . 98 PHE HA H 5.38 0.04 1 1020 . 98 PHE HB2 H 3.02 0.04 2 1021 . 98 PHE HB3 H 3.19 0.04 2 1022 . 98 PHE C C 176.8 0.2 1 1023 . 98 PHE CA C 52.8 0.5 1 1024 . 98 PHE CB C 40.2 0.5 1 1025 . 98 PHE N N 129.5 0.2 1 1026 . 99 ILE H H 8.65 0.01 1 1027 . 99 ILE HA H 3.92 0.04 1 1028 . 99 ILE HB H 1.93 0.04 1 1029 . 99 ILE HG12 H 1.54 0.04 1 1030 . 99 ILE HG13 H 1.54 0.04 1 1031 . 99 ILE HG2 H 0.82 0.04 1 1032 . 99 ILE HD1 H 0.73 0.04 1 1033 . 99 ILE C C 178.7 0.2 1 1034 . 99 ILE CA C 61.1 0.5 1 1035 . 99 ILE CB C 36.2 0.5 1 1036 . 99 ILE CG2 C 20.4 0.5 1 1037 . 99 ILE CD1 C 14.7 0.5 1 1038 . 99 ILE N N 130.0 0.2 1 1039 . 100 ASP H H 8.01 0.01 1 1040 . 100 ASP HA H 3.97 0.04 1 1041 . 100 ASP HB2 H 2.41 0.04 2 1042 . 100 ASP HB3 H 0.99 0.04 2 1043 . 100 ASP C C 173.9 0.2 1 1044 . 100 ASP CA C 53.8 0.5 1 1045 . 100 ASP CB C 42.6 0.5 1 1046 . 100 ASP N N 128.3 0.2 1 1047 . 101 ILE H H 7.66 0.01 1 1048 . 101 ILE HA H 5.05 0.04 1 1049 . 101 ILE HB H 1.74 0.04 1 1050 . 101 ILE HG12 H 1.28 0.04 2 1051 . 101 ILE HG13 H 1.87 0.04 2 1052 . 101 ILE HG2 H 0.90 0.04 1 1053 . 101 ILE HD1 H 0.99 0.04 1 1054 . 101 ILE CA C 57.8 0.5 1 1055 . 101 ILE CB C 41.2 0.5 1 1056 . 101 ILE CG1 C 25.3 0.5 1 1057 . 101 ILE CG2 C 20.4 0.5 1 1058 . 101 ILE CD1 C 14.7 0.5 1 1059 . 101 ILE N N 120.1 0.2 1 1060 . 102 PRO HA H 4.91 0.04 1 1061 . 102 PRO HB2 H 2.04 0.04 2 1062 . 102 PRO HB3 H 2.64 0.04 2 1063 . 102 PRO HG2 H 2.18 0.04 1 1064 . 102 PRO HG3 H 2.18 0.04 1 1065 . 102 PRO HD2 H 3.32 0.04 2 1066 . 102 PRO HD3 H 4.04 0.04 2 1067 . 102 PRO C C 172.6 0.2 1 1068 . 102 PRO CA C 62.1 0.5 1 1069 . 102 PRO CB C 33.2 0.5 1 1070 . 102 PRO CG C 28.5 0.5 1 1071 . 102 PRO CD C 51.3 0.5 1 1072 . 103 PHE H H 9.42 0.01 1 1073 . 103 PHE HA H 3.35 0.04 1 1074 . 103 PHE HB2 H 2.33 0.04 2 1075 . 103 PHE HB3 H 2.64 0.04 2 1076 . 103 PHE HD1 H 6.32 0.04 1 1077 . 103 PHE HD2 H 6.32 0.04 1 1078 . 103 PHE HE1 H 7.08 0.04 1 1079 . 103 PHE HE2 H 7.08 0.04 1 1080 . 103 PHE HZ H 7.14 0.04 1 1081 . 103 PHE C C 173.6 0.2 1 1082 . 103 PHE CA C 62.4 0.5 1 1083 . 103 PHE CB C 39.1 0.5 1 1084 . 103 PHE CD1 C 132.5 0.5 1 1085 . 103 PHE CD2 C 132.5 0.5 1 1086 . 103 PHE N N 127.2 0.2 1 1087 . 104 GLU H H 9.58 0.01 1 1088 . 104 GLU HA H 3.81 0.04 1 1089 . 104 GLU HB2 H 2.07 0.04 1 1090 . 104 GLU HB3 H 2.07 0.04 1 1091 . 104 GLU HG2 H 2.37 0.04 2 1092 . 104 GLU HG3 H 2.49 0.04 2 1093 . 104 GLU C C 171.7 0.2 1 1094 . 104 GLU CA C 60.5 0.5 1 1095 . 104 GLU CB C 28.6 0.5 1 1096 . 104 GLU CG C 38.3 0.5 1 1097 . 104 GLU N N 115.6 0.2 1 1098 . 105 VAL H H 7.06 0.01 1 1099 . 105 VAL HA H 3.84 0.04 1 1100 . 105 VAL HB H 2.13 0.04 1 1101 . 105 VAL HG1 H 1.05 0.04 2 1102 . 105 VAL HG2 H 0.92 0.04 2 1103 . 105 VAL C C 173.3 0.2 1 1104 . 105 VAL CA C 65.4 0.5 1 1105 . 105 VAL CB C 31.9 0.5 1 1106 . 105 VAL CG1 C 24.4 0.5 2 1107 . 105 VAL CG2 C 21.2 0.5 2 1108 . 105 VAL N N 121.4 0.2 1 1109 . 106 PHE H H 7.32 0.01 1 1110 . 106 PHE HA H 4.09 0.04 1 1111 . 106 PHE HB2 H 3.04 0.04 2 1112 . 106 PHE HB3 H 3.49 0.04 2 1113 . 106 PHE C C 174.5 0.2 1 1114 . 106 PHE CA C 61.1 0.5 1 1115 . 106 PHE CB C 37.2 0.5 1 1116 . 106 PHE N N 123.5 0.2 1 1117 . 107 LEU H H 7.76 0.01 1 1118 . 107 LEU HA H 2.90 0.04 1 1119 . 107 LEU HB2 H 1.21 0.04 2 1120 . 107 LEU HB3 H 1.31 0.04 2 1121 . 107 LEU HG H 1.11 0.04 1 1122 . 107 LEU HD1 H 0.79 0.04 1 1123 . 107 LEU HD2 H 0.70 0.04 1 1124 . 107 LEU C C 171.8 0.2 9 1125 . 107 LEU CA C 57.4 0.5 1 1126 . 107 LEU CB C 42.2 0.5 1 1127 . 107 LEU CG C 26.9 0.5 1 1128 . 107 LEU CD1 C 26.1 0.5 1 1129 . 107 LEU CD2 C 24.4 0.5 1 1130 . 107 LEU N N 120.5 0.2 1 1131 . 108 GLU H H 7.16 0.01 1 1132 . 108 GLU HA H 3.91 0.04 1 1133 . 108 GLU HB2 H 2.07 0.04 1 1134 . 108 GLU HB3 H 2.07 0.04 1 1135 . 108 GLU HG2 H 2.29 0.04 1 1136 . 108 GLU HG3 H 2.29 0.04 1 1137 . 108 GLU C C 172.0 0.2 1 1138 . 108 GLU CA C 59.4 0.5 1 1139 . 108 GLU CB C 30.4 0.5 1 1140 . 108 GLU CG C 36.6 0.5 1 1141 . 108 GLU N N 117.8 0.2 1 1142 . 109 ARG H H 7.92 0.01 1 1143 . 109 ARG HA H 4.16 0.04 1 1144 . 109 ARG HB2 H 2.03 0.04 1 1145 . 109 ARG HB3 H 2.03 0.04 1 1146 . 109 ARG C C 172.8 0.2 1 1147 . 109 ARG CA C 59.1 0.5 1 1148 . 109 ARG CB C 32.9 0.5 1 1149 . 109 ARG N N 116.9 0.2 1 1150 . 110 CYS H H 8.31 0.01 1 1151 . 110 CYS HA H 4.66 0.04 1 1152 . 110 CYS HB2 H 2.77 0.04 2 1153 . 110 CYS HB3 H 2.87 0.04 2 1154 . 110 CYS C C 175.1 0.2 1 1155 . 110 CYS CA C 58.9 0.5 1 1156 . 110 CYS CB C 39.9 0.5 1 1157 . 110 CYS N N 120.9 0.2 1 1158 . 111 LYS H H 7.22 0.01 1 1159 . 111 LYS HA H 3.96 0.04 1 1160 . 111 LYS HB2 H 1.81 0.04 1 1161 . 111 LYS HB3 H 1.81 0.04 1 1162 . 111 LYS HG2 H 1.31 0.04 2 1163 . 111 LYS HG3 H 1.36 0.04 2 1164 . 111 LYS HD2 H 1.67 0.04 1 1165 . 111 LYS HD3 H 1.67 0.04 1 1166 . 111 LYS HE2 H 3.00 0.04 1 1167 . 111 LYS HE3 H 3.00 0.04 1 1168 . 111 LYS C C 174.4 0.2 1 1169 . 111 LYS CA C 59.1 0.5 1 1170 . 111 LYS CB C 32.2 0.5 1 1171 . 111 LYS CG C 24.4 0.5 1 1172 . 111 LYS CD C 30.1 0.5 1 1173 . 111 LYS CE C 43.1 0.5 1 1174 . 111 LYS N N 120.6 0.2 1 1175 . 112 ASP H H 8.31 0.01 1 1176 . 112 ASP HA H 4.53 0.04 1 1177 . 112 ASP HB2 H 2.43 0.04 2 1178 . 112 ASP HB3 H 2.75 0.04 2 1179 . 112 ASP C C 174.6 0.2 1 1180 . 112 ASP CA C 54.2 0.5 1 1181 . 112 ASP CB C 41.1 0.5 1 1182 . 112 ASP N N 119.3 0.2 1 1183 . 113 SER H H 7.72 0.01 1 1184 . 113 SER HA H 4.35 0.5 1 1185 . 113 SER HB2 H 3.85 0.5 2 1186 . 113 SER HB3 H 3.94 0.5 2 1187 . 113 SER C C 174.8 0.2 1 1188 . 113 SER CA C 59.1 0.5 1 1189 . 113 SER CB C 63.9 0.5 1 1190 . 113 SER N N 116.5 0.2 1 1191 . 114 LYS H H 8.60 0.01 1 1192 . 114 LYS HA H 4.34 0.04 1 1193 . 114 LYS HB2 H 1.45 0.04 1 1194 . 114 LYS HB3 H 1.45 0.04 1 1195 . 114 LYS C C 173.3 0.2 1 1196 . 114 LYS CA C 57.1 0.5 1 1197 . 114 LYS CB C 33.3 0.5 1 1198 . 114 LYS N N 125.7 0.2 1 1199 . 115 GLU H H 8.36 0.01 1 1200 . 115 GLU HA H 4.33 0.04 1 1201 . 115 GLU HB2 H 1.93 0.04 2 1202 . 115 GLU HB3 H 2.30 0.04 2 1203 . 115 GLU HG2 H 2.12 0.04 2 1204 . 115 GLU HG3 H 2.30 0.04 2 1205 . 115 GLU C C 175.3 0.2 1 1206 . 115 GLU CA C 56.9 0.5 1 1207 . 115 GLU CB C 29.9 0.5 1 1208 . 115 GLU CG C 36.6 0.5 1 1209 . 115 GLU N N 117.4 0.2 1 1210 . 116 ARG H H 7.18 0.01 1 1211 . 116 ARG HA H 4.59 0.04 1 1212 . 116 ARG HB2 H 1.61 0.04 1 1213 . 116 ARG HB3 H 1.61 0.04 1 1214 . 116 ARG HG2 H 1.58 0.04 1 1215 . 116 ARG HG3 H 1.58 0.04 1 1216 . 116 ARG HD2 H 3.08 0.04 2 1217 . 116 ARG HD3 H 3.19 0.04 2 1218 . 116 ARG CA C 53.6 0.5 1 1219 . 116 ARG CB C 31.5 0.5 1 1220 . 116 ARG CG C 29.3 0.5 1 1221 . 116 ARG CD C 44.8 0.5 1 1222 . 116 ARG N N 120.6 0.2 1 1223 . 117 PRO HA H 4.00 0.04 1 1224 . 117 PRO HB2 H 1.06 0.04 2 1225 . 117 PRO HB3 H 1.97 0.04 2 1226 . 117 PRO HG2 H 0.54 0.04 2 1227 . 117 PRO HG3 H 0.93 0.04 2 1228 . 117 PRO HD2 H 3.24 0.04 2 1229 . 117 PRO HD3 H 3.36 0.04 2 1230 . 117 PRO C C 172.1 0.2 1 1231 . 117 PRO CA C 65.1 0.5 1 1232 . 117 PRO CB C 32.7 0.5 1 1233 . 117 PRO CG C 27.7 0.5 1 1234 . 117 PRO CD C 51.3 0.5 1 1235 . 118 LEU H H 8.45 0.01 1 1236 . 118 LEU HA H 3.91 0.04 1 1237 . 118 LEU HB2 H 1.36 0.04 2 1238 . 118 LEU HB3 H 1.48 0.04 2 1239 . 118 LEU HD1 H 0.90 0.04 2 1240 . 118 LEU HD2 H 0.85 0.04 2 1241 . 118 LEU C C 172.9 0.2 1 1242 . 118 LEU CA C 59.0 0.5 1 1243 . 118 LEU CB C 40.7 0.5 1 1244 . 118 LEU CD1 C 26.1 0.5 2 1245 . 118 LEU N N 119.4 0.2 1 1246 . 119 LEU H H 7.54 0.01 1 1247 . 119 LEU HA H 4.32 0.04 1 1248 . 119 LEU HB2 H 1.83 0.04 1 1249 . 119 LEU HB3 H 1.83 0.04 1 1250 . 119 LEU HG H 1.71 0.04 1 1251 . 119 LEU HD1 H 1.01 0.04 2 1252 . 119 LEU HD2 H 1.08 0.04 2 1253 . 119 LEU C C 173.3 0.2 1 1254 . 119 LEU CA C 55.6 0.5 1 1255 . 119 LEU CB C 39.7 0.5 1 1256 . 119 LEU CD1 C 23.6 0.5 2 1257 . 119 LEU CD2 C 26.9 0.5 2 1258 . 119 LEU N N 113.9 0.2 1 1259 . 120 LYS H H 7.16 0.01 1 1260 . 120 LYS HA H 4.32 0.04 1 1261 . 120 LYS HB2 H 1.79 0.04 2 1262 . 120 LYS HB3 H 2.00 0.04 2 1263 . 120 LYS HG2 H 1.45 0.04 1 1264 . 120 LYS HG3 H 1.45 0.04 1 1265 . 120 LYS HD2 H 1.68 0.04 1 1266 . 120 LYS HD3 H 1.68 0.04 1 1267 . 120 LYS HE2 H 2.99 0.04 1 1268 . 120 LYS HE3 H 2.99 0.04 1 1269 . 120 LYS C C 173.3 0.2 1 1270 . 120 LYS CA C 56.7 0.5 1 1271 . 120 LYS CB C 32.4 0.5 1 1272 . 120 LYS CG C 26.1 0.5 1 1273 . 120 LYS CD C 29.3 0.5 1 1274 . 120 LYS CE C 43.1 0.5 1 1275 . 120 LYS N N 118.1 0.2 1 1276 . 121 ARG H H 7.54 0.01 1 1277 . 121 ARG HA H 4.50 0.04 1 1278 . 121 ARG HB2 H 1.83 0.04 1 1279 . 121 ARG HB3 H 1.83 0.04 1 1280 . 121 ARG HG2 H 1.96 0.04 1 1281 . 121 ARG HG3 H 1.96 0.04 1 1282 . 121 ARG HD2 H 3.11 0.04 2 1283 . 121 ARG HD3 H 3.33 0.04 2 1284 . 121 ARG CA C 54.8 0.5 1 1285 . 121 ARG CB C 28.6 0.5 1 1286 . 121 ARG CG C 29.3 0.5 1 1287 . 121 ARG CD C 43.9 0.5 1 1288 . 121 ARG N N 120.8 0.2 1 1289 . 122 PRO HA H 4.47 0.04 1 1290 . 122 PRO HB2 H 2.03 0.04 2 1291 . 122 PRO HB3 H 2.55 0.04 2 1292 . 122 PRO HG2 H 2.13 0.04 2 1293 . 122 PRO HG3 H 2.23 0.04 2 1294 . 122 PRO HD2 H 3.64 0.04 2 1295 . 122 PRO HD3 H 3.86 0.04 2 1296 . 122 PRO C C 172.7 0.2 1 1297 . 122 PRO CA C 63.0 0.5 1 1298 . 122 PRO CB C 33.1 0.5 1 1299 . 122 PRO CG C 29.3 0.5 1 1300 . 122 PRO CD C 51.3 0.5 1 1301 . 123 LEU H H 8.74 0.01 1 1302 . 123 LEU HA H 4.18 0.04 1 1303 . 123 LEU HB2 H 1.86 0.04 1 1304 . 123 LEU HB3 H 1.86 0.04 1 1305 . 123 LEU HG H 1.91 0.04 1 1306 . 123 LEU HD1 H 1.10 0.04 2 1307 . 123 LEU HD2 H 1.21 0.04 2 1308 . 123 LEU C C 171.9 0.2 1 1309 . 123 LEU CA C 58.7 0.5 1 1310 . 123 LEU CB C 42.2 0.5 1 1311 . 123 LEU CG C 27.7 0.5 1 1312 . 123 LEU CD1 C 24.4 0.5 2 1313 . 123 LEU CD2 C 26.1 0.5 2 1314 . 123 LEU N N 125.6 0.2 1 1315 . 124 ASP H H 8.90 0.01 1 1316 . 124 ASP HA H 5.13 0.04 1 1317 . 124 ASP HB2 H 2.58 0.04 2 1318 . 124 ASP HB3 H 2.81 0.04 2 1319 . 124 ASP C C 177.8 0.2 9 1320 . 124 ASP CA C 57.6 0.5 1 1321 . 124 ASP CB C 40.6 0.5 1 1322 . 124 ASP N N 116.8 0.2 1 1323 . 125 GLU H H 7.38 0.01 1 1324 . 125 GLU C C 170.9 0.2 1 1325 . 125 GLU CA C 59.7 0.5 1 1326 . 125 GLU CB C 30.4 0.5 1 1327 . 125 GLU N N 120.5 0.2 1 1328 . 126 ILE H H 8.00 0.01 1 1329 . 126 ILE HA H 3.89 0.04 1 1330 . 126 ILE HB H 2.40 0.04 1 1331 . 126 ILE HG12 H 1.30 0.04 2 1332 . 126 ILE HG13 H 1.77 0.04 2 1333 . 126 ILE HG2 H 1.28 0.04 1 1334 . 126 ILE HD1 H 1.03 0.04 1 1335 . 126 ILE C C 172.9 0.2 1 1336 . 126 ILE CA C 64.3 0.5 1 1337 . 126 ILE CB C 37.3 0.5 1 1338 . 126 ILE CG1 C 29.3 0.5 1 1339 . 126 ILE CG2 C 19.6 0.5 1 1340 . 126 ILE CD1 C 13.1 0.5 1 1341 . 126 ILE N N 123.0 0.2 1 1342 . 127 LYS H H 8.84 0.01 1 1343 . 127 LYS HA H 3.53 0.04 1 1344 . 127 LYS HB2 H 1.45 0.04 2 1345 . 127 LYS HB3 H 1.78 0.04 2 1346 . 127 LYS HG2 H 1.04 0.04 2 1347 . 127 LYS HG3 H 1.23 0.04 2 1348 . 127 LYS HD2 H 0.53 0.04 2 1349 . 127 LYS HD3 H 0.93 0.04 2 1350 . 127 LYS HE2 H 2.65 0.04 1 1351 . 127 LYS HE3 H 2.65 0.04 1 1352 . 127 LYS C C 172.3 0.2 1 1353 . 127 LYS CA C 59.6 0.5 1 1354 . 127 LYS CB C 32.1 0.5 1 1355 . 127 LYS CG C 29.3 0.5 1 1356 . 127 LYS CD C 25.3 0.5 1 1357 . 127 LYS CE C 43.1 0.5 1 1358 . 127 LYS N N 122.9 0.2 1 1359 . 128 ASN H H 7.62 0.01 1 1360 . 128 ASN HA H 4.45 0.04 1 1361 . 128 ASN HB2 H 2.82 0.04 2 1362 . 128 ASN HB3 H 2.92 0.04 2 1363 . 128 ASN HD21 H 6.94 0.04 2 1364 . 128 ASN HD22 H 7.66 0.04 2 1365 . 128 ASN C C 173.2 0.2 1 1366 . 128 ASN CA C 56.7 0.5 1 1367 . 128 ASN CB C 38.7 0.5 1 1368 . 128 ASN N N 118.2 0.2 1 1369 . 128 ASN ND2 N 113.9 0.2 1 1370 . 129 LEU H H 8.18 0.01 1 1371 . 129 LEU HA H 4.23 0.04 1 1372 . 129 LEU HB2 H 1.92 0.04 2 1373 . 129 LEU HB3 H 2.12 0.04 2 1374 . 129 LEU HG H 1.67 0.04 1 1375 . 129 LEU HD1 H 1.01 0.04 2 1376 . 129 LEU HD2 H 1.06 0.04 2 1377 . 129 LEU C C 172.3 0.2 1 1378 . 129 LEU CA C 58.1 0.5 1 1379 . 129 LEU CB C 43.2 0.5 1 1380 . 129 LEU CG C 28.5 0.5 1 1381 . 129 LEU CD1 C 24.4 0.5 2 1382 . 129 LEU CD2 C 26.9 0.5 2 1383 . 129 LEU N N 122.8 0.2 1 1384 . 130 PHE H H 8.73 0.01 1 1385 . 130 PHE HA H 3.55 0.04 1 1386 . 130 PHE HB2 H 2.98 0.04 2 1387 . 130 PHE HB3 H 3.12 0.04 2 1388 . 130 PHE HD1 H 6.13 0.04 1 1389 . 130 PHE HD2 H 6.13 0.04 1 1390 . 130 PHE HE1 H 7.27 0.04 1 1391 . 130 PHE HE2 H 7.27 0.04 1 1392 . 130 PHE HZ H 7.96 0.04 1 1393 . 130 PHE C C 173.4 0.2 1 1394 . 130 PHE CA C 62.0 0.5 1 1395 . 130 PHE CB C 39.2 0.5 1 1396 . 130 PHE CD1 C 133.2 0.5 1 1397 . 130 PHE CD2 C 133.2 0.5 1 1398 . 130 PHE CE1 C 132.2 0.5 1 1399 . 130 PHE CE2 C 132.2 0.5 1 1400 . 130 PHE CZ C 135.2 0.5 1 1401 . 130 PHE N N 120.9 0.2 1 1402 . 131 GLU H H 8.04 0.01 1 1403 . 131 GLU HA H 3.98 0.04 1 1404 . 131 GLU HB2 H 2.16 0.04 1 1405 . 131 GLU HB3 H 2.16 0.04 1 1406 . 131 GLU HG2 H 2.46 0.04 2 1407 . 131 GLU HG3 H 2.54 0.04 2 1408 . 131 GLU C C 170.9 0.2 1 1409 . 131 GLU CA C 59.4 0.5 1 1410 . 131 GLU CB C 29.8 0.5 1 1411 . 131 GLU CG C 37.4 0.5 1 1412 . 131 GLU N N 118.9 0.2 1 1413 . 132 GLU H H 8.41 0.01 1 1414 . 132 GLU HA H 4.03 0.04 1 1415 . 132 GLU HB2 H 2.12 0.04 1 1416 . 132 GLU HB3 H 2.12 0.04 1 1417 . 132 GLU HG2 H 2.33 0.04 1 1418 . 132 GLU HG3 H 2.33 0.04 1 1419 . 132 GLU C C 170.2 0.2 1 1420 . 132 GLU CA C 59.2 0.5 1 1421 . 132 GLU CB C 30.0 0.5 1 1422 . 132 GLU CG C 36.6 0.5 1 1423 . 132 GLU N N 120.6 0.2 1 1424 . 133 ARG H H 8.83 0.01 1 1425 . 133 ARG HA H 3.65 0.04 1 1426 . 133 ARG HB2 H 1.61 0.04 1 1427 . 133 ARG HB3 H 1.61 0.04 1 1428 . 133 ARG HD2 H 2.98 0.04 2 1429 . 133 ARG HD3 H 3.21 0.04 2 1430 . 133 ARG C C 172.2 0.2 1 1431 . 133 ARG CA C 59.6 0.5 1 1432 . 133 ARG CB C 31.5 0.5 1 1433 . 133 ARG CD C 45.6 0.5 1 1434 . 133 ARG N N 119.0 0.2 1 1435 . 134 ARG H H 7.76 0.01 1 1436 . 134 ARG HA H 3.73 0.04 1 1437 . 134 ARG HB2 H 1.79 0.04 1 1438 . 134 ARG HB3 H 1.79 0.04 1 1439 . 134 ARG HG2 H 1.72 0.04 1 1440 . 134 ARG HG3 H 1.72 0.04 1 1441 . 134 ARG HD2 H 2.98 0.04 2 1442 . 134 ARG HD3 H 3.23 0.04 2 1443 . 134 ARG C C 172.4 0.2 1 1444 . 134 ARG CA C 60.3 0.5 1 1445 . 134 ARG CB C 29.7 0.5 1 1446 . 134 ARG CG C 27.7 0.5 1 1447 . 134 ARG CD C 44.8 0.5 1 1448 . 134 ARG N N 119.8 0.2 1 1449 . 135 LYS H H 6.97 0.01 1 1450 . 135 LYS HA H 3.96 0.04 1 1451 . 135 LYS HB2 H 1.83 0.04 1 1452 . 135 LYS HB3 H 1.83 0.04 1 1453 . 135 LYS HG2 H 1.44 0.04 2 1454 . 135 LYS HG3 H 1.64 0.04 2 1455 . 135 LYS HE2 H 2.99 0.04 1 1456 . 135 LYS HE3 H 2.99 0.04 1 1457 . 135 LYS C C 173.4 0.2 1 1458 . 135 LYS CA C 59.2 0.5 1 1459 . 135 LYS CB C 32.9 0.5 1 1460 . 135 LYS CG C 26.9 0.5 1 1461 . 135 LYS CE C 43.1 0.5 1 1462 . 135 LYS N N 117.2 0.2 1 1463 . 136 ILE H H 7.13 0.01 1 1464 . 136 ILE HA H 3.79 0.04 1 1465 . 136 ILE HB H 1.66 0.04 1 1466 . 136 ILE HG12 H 1.28 0.04 2 1467 . 136 ILE HG13 H 1.42 0.04 2 1468 . 136 ILE HG2 H 0.74 0.04 1 1469 . 136 ILE HD1 H 0.70 0.04 1 1470 . 136 ILE C C 173.0 0.2 1 1471 . 136 ILE CA C 62.5 0.5 1 1472 . 136 ILE CB C 37.3 0.5 1 1473 . 136 ILE CG1 C 28.5 0.5 1 1474 . 136 ILE CG2 C 18.8 0.5 1 1475 . 136 ILE CD1 C 11.4 0.5 1 1476 . 136 ILE N N 119.3 0.2 1 1477 . 137 TYR H H 8.14 0.01 1 1478 . 137 TYR HA H 3.95 0.04 1 1479 . 137 TYR HB2 H 1.19 0.04 2 1480 . 137 TYR HB3 H 1.46 0.04 2 1481 . 137 TYR HD1 H 6.46 0.04 1 1482 . 137 TYR HD2 H 6.46 0.04 1 1483 . 137 TYR HE1 H 6.70 0.04 1 1484 . 137 TYR HE2 H 6.70 0.04 1 1485 . 137 TYR C C 172.9 0.2 1 1486 . 137 TYR CA C 57.5 0.5 1 1487 . 137 TYR CB C 36.3 0.5 1 1488 . 137 TYR CD1 C 134.4 0.5 1 1489 . 137 TYR CD2 C 134.4 0.5 1 1490 . 137 TYR CE1 C 118.6 0.5 1 1491 . 137 TYR CE2 C 118.6 0.5 1 1492 . 137 TYR N N 118.2 0.2 1 1493 . 138 SER H H 7.22 0.01 1 1494 . 138 SER HA H 4.10 0.04 1 1495 . 138 SER HB2 H 3.99 0.04 1 1496 . 138 SER HB3 H 3.99 0.04 1 1497 . 138 SER C C 176.5 0.2 1 1498 . 138 SER CA C 61.5 0.5 1 1499 . 138 SER CB C 64.3 0.5 1 1500 . 138 SER N N 131.1 0.2 1 1501 . 139 LYS H H 7.82 0.01 1 1502 . 139 LYS HA H 4.30 0.04 1 1503 . 139 LYS HB2 H 1.92 0.04 1 1504 . 139 LYS HB3 H 1.92 0.04 1 1505 . 139 LYS HG2 H 1.35 0.04 2 1506 . 139 LYS HG3 H 1.65 0.04 2 1507 . 139 LYS HE2 H 2.98 0.04 1 1508 . 139 LYS HE3 H 2.98 0.04 1 1509 . 139 LYS C C 174.8 0.2 1 1510 . 139 LYS CA C 57.1 0.5 1 1511 . 139 LYS CB C 31.9 0.5 1 1512 . 139 LYS CG C 26.9 0.5 1 1513 . 139 LYS CE C 43.1 0.5 1 1514 . 139 LYS N N 122.2 0.2 1 1515 . 140 ALA H H 7.78 0.01 1 1516 . 140 ALA HA H 4.20 0.5 1 1517 . 140 ALA HB H 1.57 0.5 1 1518 . 140 ALA C C 174.5 0.2 1 1519 . 140 ALA CA C 52.3 0.5 1 1520 . 140 ALA CB C 20.8 0.5 1 1521 . 140 ALA N N 121.8 0.2 1 1522 . 141 ASP H H 8.27 0.01 1 1523 . 141 ASP HA H 4.41 0.04 1 1524 . 141 ASP HB2 H 2.91 0.04 2 1525 . 141 ASP HB3 H 3.30 0.04 2 1526 . 141 ASP C C 174.0 0.2 1 1527 . 141 ASP CA C 58.5 0.5 1 1528 . 141 ASP CB C 42.7 0.5 1 1529 . 141 ASP N N 120.3 0.2 1 1530 . 142 ILE H H 8.23 0.01 1 1531 . 142 ILE HA H 4.41 0.04 1 1532 . 142 ILE HB H 1.77 0.04 1 1533 . 142 ILE HG12 H 1.11 0.04 2 1534 . 142 ILE HG13 H 1.47 0.04 2 1535 . 142 ILE HG2 H 0.91 0.04 1 1536 . 142 ILE HD1 H 0.79 0.04 1 1537 . 142 ILE C C 177.4 0.2 1 1538 . 142 ILE CA C 60.1 0.5 1 1539 . 142 ILE CB C 42.7 0.5 1 1540 . 142 ILE CG1 C 28.5 0.5 2 1541 . 142 ILE CG2 C 18.8 0.5 2 1542 . 142 ILE CD1 C 14.7 0.5 1 1543 . 142 ILE N N 118.6 0.2 1 1544 . 143 LYS H H 8.76 0.01 1 1545 . 143 LYS HA H 5.43 0.04 1 1546 . 143 LYS HB2 H 1.88 0.04 1 1547 . 143 LYS HB3 H 1.88 0.04 1 1548 . 143 LYS HG2 H 1.80 0.04 1 1549 . 143 LYS HG3 H 1.80 0.04 1 1550 . 143 LYS HD2 H 1.35 0.04 2 1551 . 143 LYS HD3 H 1.40 0.04 2 1552 . 143 LYS HE2 H 3.02 0.04 1 1553 . 143 LYS HE3 H 3.02 0.04 1 1554 . 143 LYS C C 175.2 0.2 1 1555 . 143 LYS CA C 55.3 0.5 1 1556 . 143 LYS CB C 34.2 0.5 1 1557 . 143 LYS CG C 30.0 0.5 1 1558 . 143 LYS CD C 25.3 0.5 1 1559 . 143 LYS CE C 42.3 0.5 1 1560 . 143 LYS N N 128.9 0.2 1 1561 . 144 VAL H H 8.69 0.01 1 1562 . 144 VAL HA H 4.79 0.04 1 1563 . 144 VAL HB H 2.15 0.04 1 1564 . 144 VAL HG1 H 0.72 0.04 2 1565 . 144 VAL HG2 H 0.59 0.04 2 1566 . 144 VAL C C 176.4 0.2 1 1567 . 144 VAL CA C 59.0 0.5 1 1568 . 144 VAL CB C 34.9 0.5 1 1569 . 144 VAL CG1 C 22.8 0.5 2 1570 . 144 VAL CG2 C 21.2 0.5 2 1571 . 144 VAL N N 119.0 0.2 1 1572 . 145 LYS H H 8.64 0.01 1 1573 . 145 LYS HA H 4.49 0.04 1 1574 . 145 LYS HB2 H 1.88 0.04 1 1575 . 145 LYS HB3 H 1.88 0.04 1 1576 . 145 LYS HG2 H 1.46 0.04 1 1577 . 145 LYS HG3 H 1.63 0.04 1 1578 . 145 LYS HE2 H 3.02 0.04 1 1579 . 145 LYS HE3 H 3.02 0.04 1 1580 . 145 LYS C C 173.4 0.2 1 1581 . 145 LYS CA C 56.6 0.5 1 1582 . 145 LYS CB C 31.9 0.5 1 1583 . 145 LYS CG C 30.1 0.5 1 1584 . 145 LYS CD C 25.3 0.5 1 1585 . 145 LYS CE C 42.3 0.5 1 1586 . 145 LYS N N 123.4 0.2 1 1587 . 146 GLY H H 8.54 0.01 1 1588 . 146 GLY HA2 H 3.29 0.04 2 1589 . 146 GLY HA3 H 4.11 0.04 2 1590 . 146 GLY C C 175.8 0.2 1 1591 . 146 GLY CA C 46.5 0.5 1 1592 . 146 GLY N N 109.6 0.2 1 1593 . 147 GLU H H 10.22 0.01 1 1594 . 147 GLU HA H 4.31 0.04 1 1595 . 147 GLU HB2 H 2.18 0.04 1 1596 . 147 GLU HB3 H 2.18 0.04 1 1597 . 147 GLU HG2 H 2.18 0.04 2 1598 . 147 GLU HG3 H 2.37 0.04 2 1599 . 147 GLU C C 175.3 0.2 1 1600 . 147 GLU CA C 57.1 0.5 1 1601 . 147 GLU CB C 29.1 0.5 1 1602 . 147 GLU CG C 37.4 0.5 1 1603 . 147 GLU N N 124.1 0.2 1 1604 . 148 LYS H H 7.11 0.01 1 1605 . 148 LYS HA H 4.49 0.04 1 1606 . 148 LYS HB2 H 1.60 0.04 2 1607 . 148 LYS HB3 H 1.88 0.04 2 1608 . 148 LYS HG2 H 1.36 0.04 2 1609 . 148 LYS HG3 H 1.44 0.04 2 1610 . 148 LYS HD2 H 1.71 0.04 1 1611 . 148 LYS HD3 H 1.71 0.04 1 1612 . 148 LYS HE2 H 2.94 0.04 1 1613 . 148 LYS HE3 H 2.94 0.04 1 1614 . 148 LYS CA C 54.7 0.5 1 1615 . 148 LYS CB C 32.3 0.5 1 1616 . 148 LYS CG C 26.1 0.5 1 1617 . 148 LYS CD C 30.1 0.5 1 1618 . 148 LYS CE C 43.1 0.5 1 1619 . 148 LYS N N 122.1 0.2 1 1620 . 149 PRO HA H 4.13 0.04 1 1621 . 149 PRO HB2 H 2.07 0.04 2 1622 . 149 PRO HB3 H 2.35 0.04 2 1623 . 149 PRO HG2 H 2.01 0.04 1 1624 . 149 PRO HG3 H 2.01 0.04 1 1625 . 149 PRO HD2 H 3.36 0.04 2 1626 . 149 PRO HD3 H 3.43 0.04 2 1627 . 149 PRO CA C 64.3 0.5 1 1628 . 149 PRO CB C 32.6 0.5 1 1629 . 149 PRO CG C 26.9 0.5 1 1630 . 149 PRO CD C 49.6 0.5 1 1631 . 150 PRO HA H 4.12 0.04 1 1632 . 150 PRO HB2 H 1.79 0.04 2 1633 . 150 PRO HB3 H 2.12 0.04 2 1634 . 150 PRO HG2 H 2.58 0.04 1 1635 . 150 PRO HG3 H 2.58 0.04 1 1636 . 150 PRO HD2 H 3.85 0.04 1 1637 . 150 PRO HD3 H 3.85 0.04 1 1638 . 150 PRO C C 172.9 0.2 1 1639 . 150 PRO CA C 66.2 0.5 1 1640 . 150 PRO CB C 32.3 0.5 1 1641 . 150 PRO CD C 51.3 0.5 1 1642 . 151 GLU H H 9.66 0.01 1 1643 . 151 GLU HA H 3.87 0.04 1 1644 . 151 GLU HB2 H 2.00 0.04 1 1645 . 151 GLU HB3 H 2.00 0.04 1 1646 . 151 GLU HG2 H 2.33 0.04 2 1647 . 151 GLU HG3 H 2.37 0.04 2 1648 . 151 GLU C C 171.0 0.2 1 1649 . 151 GLU CA C 60.5 0.5 1 1650 . 151 GLU CB C 28.7 0.5 1 1651 . 151 GLU CG C 37.4 0.5 1 1652 . 151 GLU N N 116.9 0.2 1 1653 . 152 GLU H H 7.65 0.01 1 1654 . 152 GLU HA H 4.15 0.04 1 1655 . 152 GLU HB2 H 2.21 0.04 2 1656 . 152 GLU HB3 H 2.37 0.04 2 1657 . 152 GLU HG2 H 2.52 0.04 1 1658 . 152 GLU HG3 H 2.52 0.04 1 1659 . 152 GLU C C 171.7 0.2 1 1660 . 152 GLU CA C 58.6 0.5 1 1661 . 152 GLU CB C 30.0 0.5 1 1662 . 152 GLU CG C 37.4 0.5 1 1663 . 152 GLU N N 120.2 0.2 1 1664 . 153 VAL H H 7.75 0.01 1 1665 . 153 VAL HA H 3.84 0.04 1 1666 . 153 VAL HB H 2.21 0.04 1 1667 . 153 VAL HG1 H 0.88 0.04 2 1668 . 153 VAL HG2 H 1.00 0.04 2 1669 . 153 VAL C C 171.9 0.2 1 1670 . 153 VAL CA C 66.4 0.5 1 1671 . 153 VAL CB C 31.6 0.5 1 1672 . 153 VAL CG1 C 23.6 0.5 1 1673 . 153 VAL CG2 C 23.6 0.5 1 1674 . 153 VAL N N 124.0 0.2 1 1675 . 154 VAL H H 8.39 0.01 1 1676 . 154 VAL HA H 3.32 0.04 1 1677 . 154 VAL HB H 2.09 0.04 1 1678 . 154 VAL HG1 H 1.10 0.04 2 1679 . 154 VAL HG2 H 0.87 0.04 2 1680 . 154 VAL C C 173.6 0.2 1 1681 . 154 VAL CA C 67.9 0.5 1 1682 . 154 VAL CB C 31.9 0.5 1 1683 . 154 VAL CG1 C 26.9 0.5 2 1684 . 154 VAL CG2 C 22.0 0.5 2 1685 . 154 VAL N N 119.0 0.2 1 1686 . 155 LYS H H 7.25 0.01 1 1687 . 155 LYS HA H 3.91 0.04 1 1688 . 155 LYS HB2 H 1.97 0.04 1 1689 . 155 LYS HB3 H 1.97 0.04 1 1690 . 155 LYS HG2 H 1.73 0.04 1 1691 . 155 LYS HG3 H 1.73 0.04 1 1692 . 155 LYS HD2 H 1.45 0.04 2 1693 . 155 LYS HD3 H 1.66 0.04 2 1694 . 155 LYS HE2 H 2.94 0.04 1 1695 . 155 LYS HE3 H 2.94 0.04 1 1696 . 155 LYS C C 172.1 0.2 1 1697 . 155 LYS CA C 60.5 0.5 1 1698 . 155 LYS CB C 32.5 0.5 1 1699 . 155 LYS CG C 30.1 0.5 1 1700 . 155 LYS CD C 26.1 0.5 1 1701 . 155 LYS CE C 43.1 0.5 1 1702 . 155 LYS N N 118.9 0.2 1 1703 . 156 GLU H H 7.73 0.01 1 1704 . 156 GLU HA H 4.03 0.04 1 1705 . 156 GLU HB2 H 2.18 0.04 1 1706 . 156 GLU HB3 H 2.18 0.04 1 1707 . 156 GLU HG2 H 2.49 0.04 1 1708 . 156 GLU HG3 H 2.49 0.04 1 1709 . 156 GLU C C 170.6 0.2 1 1710 . 156 GLU CA C 60.2 0.5 1 1711 . 156 GLU CB C 29.5 0.5 1 1712 . 156 GLU CG C 37.4 0.5 1 1713 . 156 GLU N N 119.9 0.2 1 1714 . 157 ILE H H 8.47 0.01 1 1715 . 157 ILE HA H 3.40 0.04 1 1716 . 157 ILE HB H 1.99 0.04 1 1717 . 157 ILE HG12 H 2.11 0.04 1 1718 . 157 ILE HG13 H 2.11 0.04 1 1719 . 157 ILE HG2 H 0.80 0.04 1 1720 . 157 ILE HD1 H 0.68 0.04 1 1721 . 157 ILE C C 172.9 0.2 1 1722 . 157 ILE CA C 66.9 0.5 1 1723 . 157 ILE CB C 38.2 0.5 1 1724 . 157 ILE CG1 C 30.9 0.5 2 1725 . 157 ILE CG2 C 17.9 0.5 2 1726 . 157 ILE CD1 C 16.3 0.5 1 1727 . 157 ILE N N 121.8 0.2 1 1728 . 158 LEU H H 8.62 0.01 1 1729 . 158 LEU HA H 3.91 0.04 1 1730 . 158 LEU HB2 H 1.95 0.04 1 1731 . 158 LEU HB3 H 1.95 0.04 1 1732 . 158 LEU HG H 1.44 0.04 1 1733 . 158 LEU HD1 H 0.85 0.04 2 1734 . 158 LEU HD2 H 0.80 0.04 2 1735 . 158 LEU C C 170.5 0.2 1 1736 . 158 LEU CA C 58.9 0.5 1 1737 . 158 LEU CB C 41.7 0.5 1 1738 . 158 LEU CD1 C 26.9 0.5 2 1739 . 158 LEU CD2 C 23.6 0.5 2 1740 . 158 LEU N N 119.8 0.2 1 1741 . 159 LEU H H 7.97 0.01 1 1742 . 159 LEU HA H 4.18 0.04 1 1743 . 159 LEU HB2 H 1.66 0.04 2 1744 . 159 LEU HB3 H 1.86 0.04 2 1745 . 159 LEU HG H 1.84 0.04 1 1746 . 159 LEU HD1 H 0.94 0.04 1 1747 . 159 LEU HD2 H 0.94 0.04 1 1748 . 159 LEU C C 170.6 0.2 1 1749 . 159 LEU CA C 58.1 0.5 1 1750 . 159 LEU CB C 42.2 0.5 1 1751 . 159 LEU CG C 27.7 0.5 1 1752 . 159 LEU CD1 C 26.1 0.5 2 1753 . 159 LEU CD2 C 24.4 0.5 2 1754 . 159 LEU N N 119.7 0.2 1 1755 . 160 SER H H 7.82 0.01 1 1756 . 160 SER HA H 4.44 0.04 1 1757 . 160 SER HB2 H 3.94 0.04 2 1758 . 160 SER HB3 H 4.07 0.04 2 1759 . 160 SER C C 174.6 0.2 1 1760 . 160 SER CA C 61.9 0.5 1 1761 . 160 SER CB C 63.9 0.5 1 1762 . 160 SER N N 116.2 0.2 1 1763 . 161 LEU H H 8.11 0.01 1 1764 . 161 LEU HA H 4.20 0.04 1 1765 . 161 LEU HB2 H 1.75 0.04 2 1766 . 161 LEU HB3 H 1.91 0.04 2 1767 . 161 LEU HG H 1.54 0.04 1 1768 . 161 LEU HD1 H 0.83 0.04 2 1769 . 161 LEU HD2 H 0.79 0.04 2 1770 . 161 LEU C C 172.3 0.2 1 1771 . 161 LEU CA C 56.6 0.5 1 1772 . 161 LEU CB C 42.4 0.5 1 1773 . 161 LEU CG C 30.9 0.5 1 1774 . 161 LEU CD1 C 26.9 0.5 2 1775 . 161 LEU CD2 C 23.5 0.5 2 1776 . 161 LEU N N 122.4 0.2 1 1777 . 162 GLU H H 7.84 0.01 1 1778 . 162 GLU HA H 4.23 0.04 1 1779 . 162 GLU HB2 H 2.12 0.04 1 1780 . 162 GLU HB3 H 2.12 0.04 1 1781 . 162 GLU HG2 H 2.30 0.04 2 1782 . 162 GLU HG3 H 2.41 0.04 2 1783 . 162 GLU C C 172.9 0.2 1 1784 . 162 GLU CA C 57.7 0.5 1 1785 . 162 GLU CB C 30.1 0.5 1 1786 . 162 GLU CG C 36.6 0.5 1 1787 . 162 GLU N N 119.8 0.2 1 1788 . 163 GLY H H 8.09 0.01 1 1789 . 163 GLY HA2 H 4.00 0.04 2 1790 . 163 GLY HA3 H 4.75 0.04 2 1791 . 163 GLY C C 176.2 0.2 1 1792 . 163 GLY CA C 46.1 0.5 1 1793 . 163 GLY N N 108.9 0.2 1 1794 . 164 ASN H H 8.12 0.01 1 1795 . 164 ASN HA H 3.97 0.04 1 1796 . 164 ASN HB2 H 2.43 0.04 2 1797 . 164 ASN HB3 H 2.65 0.04 2 1798 . 164 ASN HD21 H 6.93 0.04 2 1799 . 164 ASN HD22 H 7.59 0.04 2 1800 . 164 ASN C C 175.5 0.2 1 1801 . 164 ASN CA C 53.7 0.5 1 1802 . 164 ASN CB C 39.6 0.5 1 1803 . 164 ASN N N 119.4 0.2 1 1804 . 164 ASN ND2 N 113.9 0.2 1 1805 . 165 ALA H H 8.25 0.01 1 1806 . 165 ALA HA H 4.35 0.04 1 1807 . 165 ALA HB H 1.45 0.04 1 1808 . 165 ALA C C 172.8 0.2 1 1809 . 165 ALA CA C 53.3 0.5 1 1810 . 165 ALA CB C 19.3 0.5 1 1811 . 165 ALA N N 124.8 0.2 1 1812 . 166 LEU H H 8.14 0.01 1 1813 . 166 LEU HA H 4.40 0.04 1 1814 . 166 LEU HB2 H 1.73 0.04 1 1815 . 166 LEU HB3 H 1.73 0.04 1 1816 . 166 LEU HG H 1.67 0.04 1 1817 . 166 LEU HD1 H 0.97 0.04 2 1818 . 166 LEU HD2 H 0.92 0.04 2 1819 . 166 LEU C C 172.7 0.2 1 1820 . 166 LEU CA C 55.6 0.5 1 1821 . 166 LEU CB C 42.6 0.5 1 1822 . 166 LEU CG C 27.7 0.5 1 1823 . 166 LEU CD1 C 26.1 0.5 2 1824 . 166 LEU CD2 C 24.4 0.5 2 1825 . 166 LEU N N 121.2 0.2 1 1826 . 167 GLY H H 8.28 0.01 1 1827 . 167 GLY HA2 H 4.00 0.04 2 1828 . 167 GLY HA3 H 4.75 0.04 2 1829 . 167 GLY C C 176.9 0.2 1 1830 . 167 GLY CA C 45.6 0.5 1 1831 . 167 GLY N N 110.3 0.2 1 1832 . 168 GLY H H 7.92 0.01 1 1833 . 168 GLY HA2 H 3.80 0.04 2 1834 . 168 GLY HA3 H 4.00 0.04 2 1835 . 168 GLY CA C 46.1 0.5 1 1836 . 168 GLY N N 116.1 0.2 1 stop_ save_