data_4053 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of Staphylococcal Nuclease from multidimensional, multinuclear NMR: nuclease-H124L and its ternary complex with Ca2+ and Thymidine-3'-5'-bisphosphate ; _BMRB_accession_number 4053 _BMRB_flat_file_name bmr4053.str _Entry_type original _Submission_date 1997-08-01 _Accession_date 1997-08-15 _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 Wang Jinfeng . . 2 Truckses Dagmar M. . 3 Abildgaard Frits . . 4 Dzakula Zeljko . . 5 Zolnai Zsolt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 838 "13C chemical shifts" 541 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-06-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 4052 'SNS free form.' stop_ _Original_release_date 1997-08-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of Staphylococcal Nuclease from multidimensional, multinuclear NMR: nuclease-H124L and its ternary complex with Ca2+ and Thymidine-3'-5'-bisphosphate ; _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 Wang Jinfeng . . 2 Truckses Dagmar M. . 3 Abildgaard Frits . . 4 Dzakula Zeljko . . 5 Zolnai Zsolt . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 10 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 143 _Page_last 164 _Year 1997 _Details . loop_ _Keyword 'NMR, nuclear magnetic resonance' nuclease-H124L 'staphylococcal nuclease' stop_ save_ ################################## # Molecular system description # ################################## save_staph-nucl-H124L_pdTp_Ca2+_complex _Saveframe_category molecular_system _Mol_system_name 'staphylococcal nuclease' _Abbreviation_common 'staph-nucl-H124L pdTp Ca2+ complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Staphylococcal nuclease H124L' $staph-nucl-H124L "thymidine-3',-5'-bisphosphate (pdTp)" $entity_THP 'Calcium ion' $CA stop_ _System_molecular_weight 17171 _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_staph-nucl-H124L _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'staphylococcal nuclease' _Abbreviation_common nuclease-H124L _Molecular_mass 16807 _Mol_thiol_state 'not present' loop_ _Biological_function ; Staphylococcal nuclease is a Ca2+ activated phosphodiesterase (extracellular) which degrades both DNA and RNA to 3' nucleotides. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HEQLLRKSEAQAKKEKLNIW SEDNADSGQ ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 SER 4 THR 5 LYS 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU 11 PRO 12 ALA 13 THR 14 LEU 15 ILE 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY 21 ASP 22 THR 23 VAL 24 LYS 25 LEU 26 MET 27 TYR 28 LYS 29 GLY 30 GLN 31 PRO 32 MET 33 THR 34 PHE 35 ARG 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP 41 THR 42 PRO 43 GLU 44 THR 45 LYS 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY 56 PRO 57 GLU 58 ALA 59 SER 60 ALA 61 PHE 62 THR 63 LYS 64 LYS 65 MET 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN 81 ARG 82 THR 83 ASP 84 LYS 85 TYR 86 GLY 87 ARG 88 GLY 89 LEU 90 ALA 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP 96 GLY 97 LYS 98 MET 99 VAL 100 ASN 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR 116 LYS 117 PRO 118 ASN 119 ASN 120 THR 121 HIS 122 GLU 123 GLN 124 LEU 125 LEU 126 ARG 127 LYS 128 SER 129 GLU 130 ALA 131 GLN 132 ALA 133 LYS 134 LYS 135 GLU 136 LYS 137 LEU 138 ASN 139 ILE 140 TRP 141 SER 142 GLU 143 ASP 144 ASN 145 ALA 146 ASP 147 SER 148 GLY 149 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 09:45:10 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_THP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common THYMIDINE-3',5'-DIPHOSPHATE _BMRB_code THP _PDB_code THP _Molecular_mass 402.188 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P2 P2 P . 0 . ? O4P O4P O . 0 . ? O5P O5P O . 0 . ? O6P O6P O . 0 . ? P1 P1 P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C5M C5M C . 0 . ? C6 C6 C . 0 . ? HOP5 HOP5 H . 0 . ? HOP6 HOP6 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? H2'1 H2'1 H . 0 . ? H2'2 H2'2 H . 0 . ? H1' H1' H . 0 . ? H3 H3 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H6 H6 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 DOUB P2 O4P ? ? SING P2 O5P ? ? SING P2 O6P ? ? SING P2 O5' ? ? SING O5P HOP5 ? ? SING O6P HOP6 ? ? DOUB P1 O1P ? ? SING P1 O2P ? ? SING P1 O3P ? ? SING P1 O3' ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING C2' C1' ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C1' N1 ? ? SING C1' H1' ? ? SING N1 C2 ? ? SING N1 C6 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 H3 ? ? DOUB C4 O4 ? ? SING C4 C5 ? ? SING C5 C5M ? ? DOUB C5 C6 ? ? SING C5M H51 ? ? SING C5M H52 ? ? SING C5M H53 ? ? SING C6 H6 ? ? 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 $staph-nucl-H124L 'S. aureus' 1280 Bacteria . Staphylococcus aureus 'V8 strain' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $staph-nucl-H124L 'recombinant technology' E.coli Escherichia coli BL21(DE3) plasmid pTSN2cc ; native (Modified pTSN2cc (plasmid copy control region restored). Recombinant nuclease contains LEU at position 124 (sequence identical to that of the nuclease A produced by the V8 strain of S. aureus).) ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $staph-nucl-H124L . mM 3.5 5.0 [U-15N] $entity_THP . mM 3.5 5.0 . $CA . mM 3.5 5.0 . KCL 300 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $staph-nucl-H124L . mM 3.5 5.0 '[U-13C; U-15N]' $entity_THP . mM 3.5 5.0 . $CA . mM 3.5 5.0 . KCL 300 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $staph-nucl-H124L . mM 3.5 5.0 '[U-50% 2H]' $entity_THP . mM 3.5 5.0 . $CA . mM 3.5 5.0 . KCL 300 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ save_sample_four _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $staph-nucl-H124L . mM 3.5 5.0 '[13CB; 13CG1]-Val' $entity_THP . mM 3.5 5.0 . $CA . mM 3.5 5.0 . KCL 300 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ save_sample_five _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $staph-nucl-H124L . mM 3.5 5.0 '[13CG; 13CD1]-Leu' $entity_THP . mM 3.5 5.0 . $CA . mM 3.5 5.0 . KCL 300 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AM _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 . n/a pH* 5.5 . n/a temperature 318 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; In our COSY type spectra, cross peaks are distinguished definitely between alpha proton and belta protons of ILE35 (HA-HB) and ASN50 (HA-HB2, HA-HB3). We also ovserved this in another sample (described in BMRB entry 4891). In our final calculation structure results, these protons (ILE35:HB, ASN50:HB#) are near to the indole ring of TRP29 and TRP28. We think the extraordinary high field shifts are due to the ring current. ; loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Staphylococcal nuclease H124L' _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 . 7 LEU HA H 4.56 . . 2 . 7 LEU HB2 H 1.77 . . 3 . 7 LEU HG H 1.87 . . 4 . 7 LEU HD1 H 0.93 . . 5 . 7 LEU HD2 H 1.02 . . 6 . 7 LEU H H 8.25 . . 7 . 7 LEU C C 174.97 . . 8 . 7 LEU CA C 53.27 . . 9 . 7 LEU CB C 39.97 . . 10 . 7 LEU CD1 C 20.47 . . 11 . 7 LEU CD2 C 23.37 . . 12 . 7 LEU N N 123.61 . . 13 . 8 HIS HA H 5.04 . . 14 . 8 HIS HB2 H 3.26 . . 15 . 8 HIS HB3 H 3.33 . . 16 . 8 HIS HD2 H 7.35 . . 17 . 8 HIS HE1 H 8.66 . . 18 . 8 HIS H H 8.83 . . 19 . 8 HIS C C 171.57 . . 20 . 8 HIS CA C 53.37 . . 21 . 8 HIS CB C 29.47 . . 22 . 8 HIS CG C 129.67 . . 23 . 8 HIS CD2 C 118.67 . . 24 . 8 HIS CE1 C 135.07 . . 25 . 8 HIS N N 119.21 . . 26 . 8 HIS ND1 N 180.21 . . 27 . 8 HIS NE2 N 175.01 . . 28 . 9 LYS HA H 4.82 . . 29 . 9 LYS HB2 H 1.42 . . 30 . 9 LYS HB3 H 1.53 . . 31 . 9 LYS HG2 H 0.76 . . 32 . 9 LYS HG3 H 1.30 . . 33 . 9 LYS HD2 H 1.02 . . 34 . 9 LYS HD3 H 1.02 . . 35 . 9 LYS HE2 H 1.82 . . 36 . 9 LYS HE3 H 1.82 . . 37 . 9 LYS H H 8.51 . . 38 . 9 LYS C C 174.57 . . 39 . 9 LYS CA C 54.47 . . 40 . 9 LYS CB C 33.17 . . 41 . 9 LYS N N 125.31 . . 42 . 10 GLU HA H 5.06 . . 43 . 10 GLU HB2 H 2.16 . . 44 . 10 GLU HB3 H 2.50 . . 45 . 10 GLU HG2 H 2.47 . . 46 . 10 GLU HG3 H 2.47 . . 47 . 10 GLU H H 9.29 . . 48 . 10 GLU CA C 51.77 . . 49 . 10 GLU CB C 31.57 . . 50 . 10 GLU N N 124.11 . . 51 . 11 PRO HA H 4.94 . . 52 . 11 PRO HB2 H 2.08 . . 53 . 11 PRO HB3 H 2.42 . . 54 . 11 PRO HG2 H 1.90 . . 55 . 11 PRO HG3 H 1.90 . . 56 . 11 PRO HD2 H 3.57 . . 57 . 11 PRO HD3 H 3.94 . . 58 . 11 PRO C C 173.67 . . 59 . 11 PRO CA C 61.67 . . 60 . 11 PRO CB C 31.57 . . 61 . 11 PRO CG C 25.77 . . 62 . 11 PRO CD C 49.17 . . 63 . 12 ALA HA H 5.01 . . 64 . 12 ALA HB H 1.34 . . 65 . 12 ALA H H 8.09 . . 66 . 12 ALA C C 173.77 . . 67 . 12 ALA CA C 49.87 . . 68 . 12 ALA CB C 23.17 . . 69 . 12 ALA N N 121.31 . . 70 . 13 THR HA H 4.73 . . 71 . 13 THR HB H 4.12 . . 72 . 13 THR HG2 H 1.28 . . 73 . 13 THR H H 8.09 . . 74 . 13 THR C C 172.27 . . 75 . 13 THR CA C 58.87 . . 76 . 13 THR CB C 69.97 . . 77 . 13 THR CG2 C 20.67 . . 78 . 13 THR N N 110.41 . . 79 . 14 LEU HA H 4.13 . . 80 . 14 LEU HB2 H 1.15 . . 81 . 14 LEU HB3 H 1.93 . . 82 . 14 LEU HG H 1.25 . . 83 . 14 LEU HD1 H 0.73 . . 84 . 14 LEU HD2 H 0.89 . . 85 . 14 LEU H H 9.08 . . 86 . 14 LEU C C 174.87 . . 87 . 14 LEU CA C 55.07 . . 88 . 14 LEU CB C 41.37 . . 89 . 14 LEU CD1 C 21.67 . . 90 . 14 LEU CD2 C 22.37 . . 91 . 14 LEU N N 126.71 . . 92 . 15 ILE HA H 4.25 . . 93 . 15 ILE HB H 1.33 . . 94 . 15 ILE HG12 H 1.35 . . 95 . 15 ILE HG13 H 1.35 . . 96 . 15 ILE HG2 H 0.90 . . 97 . 15 ILE HD1 H 0.83 . . 98 . 15 ILE H H 8.31 . . 99 . 15 ILE C C 173.97 . . 100 . 15 ILE CA C 62.47 . . 101 . 15 ILE CB C 37.37 . . 102 . 15 ILE CG2 C 15.27 . . 103 . 15 ILE CD1 C 12.67 . . 104 . 15 ILE N N 126.01 . . 105 . 16 LYS HA H 4.46 . . 106 . 16 LYS HB2 H 1.74 . . 107 . 16 LYS HB3 H 1.84 . . 108 . 16 LYS HG2 H 1.30 . . 109 . 16 LYS HG3 H 1.30 . . 110 . 16 LYS HD2 H 1.65 . . 111 . 16 LYS HD3 H 1.65 . . 112 . 16 LYS HE2 H 2.97 . . 113 . 16 LYS HE3 H 2.97 . . 114 . 16 LYS H H 8.02 . . 115 . 16 LYS C C 172.37 . . 116 . 16 LYS CA C 54.87 . . 117 . 16 LYS CB C 34.47 . . 118 . 16 LYS N N 115.51 . . 119 . 17 ALA HA H 4.45 . . 120 . 17 ALA HB H 1.37 . . 121 . 17 ALA H H 9.37 . . 122 . 17 ALA C C 173.87 . . 123 . 17 ALA CA C 50.67 . . 124 . 17 ALA CB C 16.67 . . 125 . 17 ALA N N 130.61 . . 126 . 18 ILE HA H 4.06 . . 127 . 18 ILE HB H 1.58 . . 128 . 18 ILE HG12 H 1.11 . . 129 . 18 ILE HG13 H 1.44 . . 130 . 18 ILE HG2 H 0.87 . . 131 . 18 ILE HD1 H 0.78 . . 132 . 18 ILE H H 7.93 . . 133 . 18 ILE C C 173.67 . . 134 . 18 ILE CA C 61.67 . . 135 . 18 ILE CB C 36.67 . . 136 . 18 ILE CG2 C 15.17 . . 137 . 18 ILE CD1 C 11.67 . . 138 . 18 ILE N N 125.41 . . 139 . 19 ASP HA H 4.64 . . 140 . 19 ASP HB2 H 2.93 . . 141 . 19 ASP HB3 H 3.12 . . 142 . 19 ASP H H 8.51 . . 143 . 19 ASP C C 174.47 . . 144 . 19 ASP CA C 52.07 . . 145 . 19 ASP CB C 37.57 . . 146 . 19 ASP N N 119.91 . . 147 . 20 GLY HA2 H 3.68 . . 148 . 20 GLY HA3 H 3.83 . . 149 . 20 GLY H H 8.77 . . 150 . 20 GLY C C 171.97 . . 151 . 20 GLY CA C 46.37 . . 152 . 20 GLY N N 104.61 . . 153 . 21 ASP HA H 4.89 . . 154 . 21 ASP HB2 H 2.37 . . 155 . 21 ASP HB3 H 3.45 . . 156 . 21 ASP H H 7.69 . . 157 . 21 ASP C C 174.67 . . 158 . 21 ASP CA C 50.37 . . 159 . 21 ASP CB C 39.27 . . 160 . 21 ASP N N 112.51 . . 161 . 22 THR HA H 5.64 . . 162 . 22 THR HB H 3.97 . . 163 . 22 THR HG2 H 1.16 . . 164 . 22 THR H H 7.70 . . 165 . 22 THR C C 171.27 . . 166 . 22 THR CA C 60.07 . . 167 . 22 THR CB C 71.07 . . 168 . 22 THR CG2 C 20.77 . . 169 . 22 THR N N 118.61 . . 170 . 23 VAL HA H 4.65 . . 171 . 23 VAL HB H 1.93 . . 172 . 23 VAL HG1 H 0.78 . . 173 . 23 VAL HG2 H 0.84 . . 174 . 23 VAL H H 9.15 . . 175 . 23 VAL C C 170.27 . . 176 . 23 VAL CA C 58.77 . . 177 . 23 VAL CB C 34.87 . . 178 . 23 VAL CG1 C 18.57 . . 179 . 23 VAL CG2 C 20.27 . . 180 . 23 VAL N N 121.71 . . 181 . 24 LYS HA H 5.44 . . 182 . 24 LYS HB2 H 1.67 . . 183 . 24 LYS HB3 H 2.02 . . 184 . 24 LYS HG2 H 1.35 . . 185 . 24 LYS HG3 H 1.35 . . 186 . 24 LYS HD2 H 1.70 . . 187 . 24 LYS HD3 H 1.70 . . 188 . 24 LYS HE2 H 2.83 . . 189 . 24 LYS HE3 H 2.83 . . 190 . 24 LYS H H 9.44 . . 191 . 24 LYS C C 173.37 . . 192 . 24 LYS CA C 54.47 . . 193 . 24 LYS CB C 33.17 . . 194 . 24 LYS N N 128.71 . . 195 . 25 LEU HA H 5.21 . . 196 . 25 LEU HB2 H 1.46 . . 197 . 25 LEU HB3 H 1.78 . . 198 . 25 LEU HG H 1.50 . . 199 . 25 LEU HD1 H 0.02 . . 200 . 25 LEU HD2 H 0.74 . . 201 . 25 LEU H H 9.33 . . 202 . 25 LEU C C 172.67 . . 203 . 25 LEU CA C 51.57 . . 204 . 25 LEU CB C 44.07 . . 205 . 25 LEU CD1 C 23.47 . . 206 . 25 LEU CD2 C 23.97 . . 207 . 25 LEU N N 128.51 . . 208 . 26 MET HA H 4.88 . . 209 . 26 MET HB2 H 1.75 . . 210 . 26 MET HB3 H 2.28 . . 211 . 26 MET HG2 H 2.17 . . 212 . 26 MET HG3 H 2.50 . . 213 . 26 MET HE H 1.97 . . 214 . 26 MET H H 9.51 . . 215 . 26 MET C C 173.47 . . 216 . 26 MET CA C 53.37 . . 217 . 26 MET CB C 30.67 . . 218 . 26 MET CG C 30.17 . . 219 . 26 MET N N 123.51 . . 220 . 27 TYR HA H 5.06 . . 221 . 27 TYR HB2 H 3.01 . . 222 . 27 TYR HB3 H 3.19 . . 223 . 27 TYR HD1 H 7.34 . . 224 . 27 TYR HD2 H 7.34 . . 225 . 27 TYR HE1 H 6.92 . . 226 . 27 TYR HE2 H 6.92 . . 227 . 27 TYR H H 9.03 . . 228 . 27 TYR C C 172.17 . . 229 . 27 TYR CA C 55.17 . . 230 . 27 TYR CB C 40.17 . . 231 . 27 TYR CG C 127.37 . . 232 . 27 TYR CD1 C 132.17 . . 233 . 27 TYR CE1 C 116.67 . . 234 . 27 TYR CZ C 156.67 . . 235 . 27 TYR N N 131.01 . . 236 . 28 LYS HA H 3.60 . . 237 . 28 LYS HB2 H 1.38 . . 238 . 28 LYS HB3 H 1.71 . . 239 . 28 LYS HG2 H 0.52 . . 240 . 28 LYS HG3 H 0.52 . . 241 . 28 LYS HD2 H 0.83 . . 242 . 28 LYS HD3 H 0.83 . . 243 . 28 LYS HE2 H 2.95 . . 244 . 28 LYS HE3 H 2.95 . . 245 . 28 LYS H H 9.25 . . 246 . 28 LYS C C 175.17 . . 247 . 28 LYS CA C 55.67 . . 248 . 28 LYS CB C 29.97 . . 249 . 28 LYS N N 128.91 . . 250 . 29 GLY HA2 H 3.51 . . 251 . 29 GLY HA3 H 4.14 . . 252 . 29 GLY H H 8.37 . . 253 . 29 GLY C C 171.97 . . 254 . 29 GLY CA C 43.87 . . 255 . 29 GLY N N 103.61 . . 256 . 30 GLN HA H 5.04 . . 257 . 30 GLN HB2 H 2.08 . . 258 . 30 GLN HB3 H 2.18 . . 259 . 30 GLN HG2 H 2.38 . . 260 . 30 GLN HG3 H 2.38 . . 261 . 30 GLN H H 7.82 . . 262 . 30 GLN CA C 50.67 . . 263 . 30 GLN CB C 29.87 . . 264 . 30 GLN N N 120.81 . . 265 . 31 PRO HA H 4.86 . . 266 . 31 PRO HB2 H 1.96 . . 267 . 31 PRO HB3 H 2.01 . . 268 . 31 PRO HG2 H 2.26 . . 269 . 31 PRO HG3 H 2.26 . . 270 . 31 PRO HD2 H 3.20 . . 271 . 31 PRO HD3 H 3.80 . . 272 . 31 PRO C C 175.47 . . 273 . 31 PRO CA C 61.07 . . 274 . 31 PRO CB C 30.47 . . 275 . 31 PRO CG C 26.17 . . 276 . 31 PRO CD C 49.27 . . 277 . 32 MET HA H 4.65 . . 278 . 32 MET HB2 H 1.98 . . 279 . 32 MET HB3 H 2.10 . . 280 . 32 MET HG2 H 2.44 . . 281 . 32 MET HG3 H 2.44 . . 282 . 32 MET HE H 1.90 . . 283 . 32 MET H H 9.50 . . 284 . 32 MET C C 172.77 . . 285 . 32 MET CA C 54.27 . . 286 . 32 MET CB C 35.57 . . 287 . 32 MET CG C 30.47 . . 288 . 32 MET N N 126.91 . . 289 . 33 THR HA H 4.49 . . 290 . 33 THR HB H 3.98 . . 291 . 33 THR HG2 H 0.95 . . 292 . 33 THR H H 8.86 . . 293 . 33 THR C C 171.37 . . 294 . 33 THR CA C 62.27 . . 295 . 33 THR CB C 66.67 . . 296 . 33 THR CG2 C 21.27 . . 297 . 33 THR N N 125.11 . . 298 . 34 PHE HA H 4.94 . . 299 . 34 PHE HB2 H 2.37 . . 300 . 34 PHE HB3 H 2.89 . . 301 . 34 PHE HD1 H 6.89 . . 302 . 34 PHE HD2 H 6.89 . . 303 . 34 PHE HE1 H 6.91 . . 304 . 34 PHE HE2 H 6.91 . . 305 . 34 PHE HZ H 6.64 . . 306 . 34 PHE H H 9.69 . . 307 . 34 PHE C C 171.67 . . 308 . 34 PHE CA C 55.77 . . 309 . 34 PHE CB C 40.77 . . 310 . 34 PHE CG C 138.57 . . 311 . 34 PHE CD1 C 129.67 . . 312 . 34 PHE CD2 C 129.67 . . 313 . 34 PHE CE1 C 129.67 . . 314 . 34 PHE CE2 C 129.67 . . 315 . 34 PHE CZ C 128.17 . . 316 . 34 PHE N N 127.31 . . 317 . 35 ARG HA H 4.99 . . 318 . 35 ARG HB2 H 1.92 . . 319 . 35 ARG HB3 H 1.92 . . 320 . 35 ARG HG2 H 1.13 . . 321 . 35 ARG HG3 H 1.20 . . 322 . 35 ARG HD2 H 3.85 . . 323 . 35 ARG HD3 H 3.85 . . 324 . 35 ARG H H 9.84 . . 325 . 35 ARG C C 172.57 . . 326 . 35 ARG CA C 50.47 . . 327 . 35 ARG CG C 25.67 . . 328 . 35 ARG N N 126.11 . . 329 . 36 LEU HA H 4.38 . . 330 . 36 LEU HB2 H 1.49 . . 331 . 36 LEU HB3 H 1.63 . . 332 . 36 LEU HG H 1.69 . . 333 . 36 LEU HD1 H 0.73 . . 334 . 36 LEU HD2 H 0.76 . . 335 . 36 LEU H H 8.33 . . 336 . 36 LEU C C 176.07 . . 337 . 36 LEU CA C 54.67 . . 338 . 36 LEU CB C 40.67 . . 339 . 36 LEU CD1 C 22.87 . . 340 . 36 LEU CD2 C 24.67 . . 341 . 36 LEU N N 125.91 . . 342 . 37 LEU HA H 3.93 . . 343 . 37 LEU HB2 H 0.68 . . 344 . 37 LEU HB3 H 1.02 . . 345 . 37 LEU HG H 1.25 . . 346 . 37 LEU HD1 H 0.37 . . 347 . 37 LEU HD2 H 1.18 . . 348 . 37 LEU H H 7.46 . . 349 . 37 LEU C C 176.07 . . 350 . 37 LEU CA C 54.57 . . 351 . 37 LEU CB C 43.77 . . 352 . 37 LEU CD1 C 24.77 . . 353 . 37 LEU CD2 C 24.97 . . 354 . 37 LEU N N 123.51 . . 355 . 38 LEU HA H 4.31 . . 356 . 38 LEU HB2 H 1.91 . . 357 . 38 LEU HB3 H 2.25 . . 358 . 38 LEU HG H 1.87 . . 359 . 38 LEU HD1 H 1.10 . . 360 . 38 LEU HD2 H 1.17 . . 361 . 38 LEU H H 9.32 . . 362 . 38 LEU C C 173.27 . . 363 . 38 LEU CA C 54.77 . . 364 . 38 LEU CB C 39.07 . . 365 . 38 LEU CD1 C 23.67 . . 366 . 38 LEU CD2 C 25.57 . . 367 . 38 LEU N N 113.21 . . 368 . 39 VAL HA H 5.74 . . 369 . 39 VAL HB H 1.87 . . 370 . 39 VAL HG1 H 0.73 . . 371 . 39 VAL HG2 H 1.02 . . 372 . 39 VAL H H 6.94 . . 373 . 39 VAL C C 174.27 . . 374 . 39 VAL CA C 55.87 . . 375 . 39 VAL CB C 35.67 . . 376 . 39 VAL CG1 C 17.67 . . 377 . 39 VAL CG2 C 19.67 . . 378 . 39 VAL N N 105.21 . . 379 . 40 ASP HA H 5.22 . . 380 . 40 ASP HB2 H 2.33 . . 381 . 40 ASP HB3 H 2.48 . . 382 . 40 ASP H H 8.88 . . 383 . 40 ASP C C 174.77 . . 384 . 40 ASP CA C 52.87 . . 385 . 40 ASP N N 120.41 . . 386 . 41 THR HA H 5.14 . . 387 . 41 THR HB H 4.23 . . 388 . 41 THR HG2 H 1.18 . . 389 . 41 THR H H 9.20 . . 390 . 41 THR CA C 56.87 . . 391 . 41 THR CB C 66.57 . . 392 . 41 THR CG2 C 20.97 . . 393 . 41 THR N N 120.81 . . 394 . 42 PRO HA H 4.43 . . 395 . 42 PRO HB2 H 1.98 . . 396 . 42 PRO HB3 H 2.30 . . 397 . 42 PRO HG2 H 2.21 . . 398 . 42 PRO HG3 H 2.21 . . 399 . 42 PRO HD2 H 3.56 . . 400 . 42 PRO HD3 H 3.64 . . 401 . 42 PRO CA C 61.67 . . 402 . 42 PRO CB C 30.57 . . 403 . 42 PRO CD C 47.97 . . 404 . 43 GLU HB2 H 2.00 . . 405 . 43 GLU HB3 H 2.00 . . 406 . 43 GLU HG2 H 2.25 . . 407 . 43 GLU HG3 H 2.25 . . 408 . 43 GLU H H 8.12 . . 409 . 43 GLU C C 174.17 . . 410 . 43 GLU CA C 54.37 . . 411 . 44 THR HA H 4.38 . . 412 . 44 THR HB H 4.29 . . 413 . 44 THR HG2 H 1.14 . . 414 . 44 THR H H 8.30 . . 415 . 44 THR C C 172.77 . . 416 . 44 THR CA C 60.77 . . 417 . 44 THR CB C 67.57 . . 418 . 44 THR CG2 C 20.77 . . 419 . 44 THR N N 114.21 . . 420 . 45 LYS HA H 4.26 . . 421 . 45 LYS HB2 H 1.65 . . 422 . 45 LYS HB3 H 1.65 . . 423 . 45 LYS HG2 H 1.35 . . 424 . 45 LYS HG3 H 1.35 . . 425 . 45 LYS HD2 H 1.65 . . 426 . 45 LYS HD3 H 1.65 . . 427 . 45 LYS HE2 H 2.98 . . 428 . 45 LYS HE3 H 2.98 . . 429 . 45 LYS H H 8.13 . . 430 . 45 LYS C C 174.27 . . 431 . 45 LYS CA C 54.87 . . 432 . 45 LYS CB C 31.27 . . 433 . 45 LYS N N 124.01 . . 434 . 46 HIS HA H 4.89 . . 435 . 46 HIS HB2 H 3.12 . . 436 . 46 HIS HB3 H 3.17 . . 437 . 46 HIS HD2 H 7.31 . . 438 . 46 HIS HE1 H 8.31 . . 439 . 46 HIS H H 8.34 . . 440 . 46 HIS CA C 52.77 . . 441 . 46 HIS CB C 28.97 . . 442 . 46 HIS CG C 132.07 . . 443 . 46 HIS CD2 C 118.57 . . 444 . 46 HIS CE1 C 136.07 . . 445 . 46 HIS N N 120.81 . . 446 . 46 HIS NE2 N 172.41 . . 447 . 47 PRO HA H 4.30 . . 448 . 47 PRO HB2 H 1.91 . . 449 . 47 PRO HB3 H 2.25 . . 450 . 47 PRO HD2 H 3.55 . . 451 . 47 PRO HD3 H 3.73 . . 452 . 47 PRO C C 175.47 . . 453 . 47 PRO CA C 63.07 . . 454 . 47 PRO CB C 30.57 . . 455 . 47 PRO CD C 49.37 . . 456 . 48 LYS HA H 4.32 . . 457 . 48 LYS HB2 H 1.89 . . 458 . 48 LYS HB3 H 1.94 . . 459 . 48 LYS HG2 H 1.46 . . 460 . 48 LYS HG3 H 1.52 . . 461 . 48 LYS HD2 H 1.73 . . 462 . 48 LYS HD3 H 1.73 . . 463 . 48 LYS HE2 H 3.02 . . 464 . 48 LYS HE3 H 3.02 . . 465 . 48 LYS H H 8.72 . . 466 . 48 LYS C C 175.27 . . 467 . 48 LYS CA C 55.27 . . 468 . 48 LYS CB C 31.97 . . 469 . 48 LYS N N 120.61 . . 470 . 49 LYS HA H 4.33 . . 471 . 49 LYS HB2 H 1.88 . . 472 . 49 LYS HB3 H 1.88 . . 473 . 49 LYS HG2 H 1.33 . . 474 . 49 LYS HG3 H 1.33 . . 475 . 49 LYS HD2 H 1.62 . . 476 . 49 LYS HD3 H 1.62 . . 477 . 49 LYS HE2 H 3.17 . . 478 . 49 LYS HE3 H 3.17 . . 479 . 49 LYS H H 8.34 . . 480 . 49 LYS C C 174.87 . . 481 . 49 LYS CA C 54.87 . . 482 . 49 LYS CB C 31.97 . . 483 . 49 LYS N N 120.71 . . 484 . 50 GLY HA2 H 3.81 . . 485 . 50 GLY HA3 H 4.14 . . 486 . 50 GLY H H 8.23 . . 487 . 50 GLY C C 171.87 . . 488 . 50 GLY CA C 43.97 . . 489 . 50 GLY N N 111.01 . . 490 . 51 VAL HA H 4.10 . . 491 . 51 VAL HB H 2.08 . . 492 . 51 VAL HG1 H 0.95 . . 493 . 51 VAL HG2 H 1.00 . . 494 . 51 VAL H H 8.02 . . 495 . 51 VAL C C 172.37 . . 496 . 51 VAL CA C 60.67 . . 497 . 51 VAL CB C 30.77 . . 498 . 51 VAL CG1 C 20.47 . . 499 . 51 VAL CG2 C 21.27 . . 500 . 51 VAL N N 121.31 . . 501 . 52 GLU HA H 4.29 . . 502 . 52 GLU HB2 H 2.06 . . 503 . 52 GLU HB3 H 2.24 . . 504 . 52 GLU HG2 H 2.36 . . 505 . 52 GLU HG3 H 2.36 . . 506 . 52 GLU H H 8.24 . . 507 . 52 GLU CA C 60.37 . . 508 . 52 GLU N N 125.91 . . 509 . 53 LYS HA H 3.85 . . 510 . 53 LYS HB2 H 1.50 . . 511 . 53 LYS HB3 H 1.60 . . 512 . 53 LYS HG2 H 0.90 . . 513 . 53 LYS HG3 H 1.05 . . 514 . 53 LYS HD2 H 1.50 . . 515 . 53 LYS HD3 H 1.50 . . 516 . 53 LYS HE2 H 2.78 . . 517 . 53 LYS HE3 H 2.78 . . 518 . 53 LYS CA C 56.97 . . 519 . 53 LYS CB C 30.77 . . 520 . 53 LYS CE C 39.87 . . 521 . 54 TYR HA H 4.04 . . 522 . 54 TYR HB2 H 3.12 . . 523 . 54 TYR HB3 H 3.32 . . 524 . 54 TYR HD1 H 6.82 . . 525 . 54 TYR HD2 H 6.82 . . 526 . 54 TYR HE1 H 6.73 . . 527 . 54 TYR HE2 H 6.73 . . 528 . 54 TYR H H 7.69 . . 529 . 54 TYR C C 173.97 . . 530 . 54 TYR CA C 60.07 . . 531 . 54 TYR CB C 37.07 . . 532 . 54 TYR CG C 128.67 . . 533 . 54 TYR CD1 C 130.87 . . 534 . 54 TYR CD2 C 130.87 . . 535 . 54 TYR CE1 C 116.77 . . 536 . 54 TYR CE2 C 116.77 . . 537 . 54 TYR CZ C 155.67 . . 538 . 54 TYR N N 119.31 . . 539 . 55 GLY HA2 H 3.73 . . 540 . 55 GLY HA3 H 3.88 . . 541 . 55 GLY H H 8.61 . . 542 . 55 GLY CA C 46.87 . . 543 . 55 GLY N N 110.01 . . 544 . 56 PRO HA H 4.24 . . 545 . 56 PRO HB2 H 1.87 . . 546 . 56 PRO HB3 H 2.40 . . 547 . 56 PRO HG2 H 2.17 . . 548 . 56 PRO HG3 H 2.17 . . 549 . 56 PRO HD2 H 3.73 . . 550 . 56 PRO HD3 H 3.86 . . 551 . 56 PRO CA C 63.87 . . 552 . 56 PRO CD C 49.97 . . 553 . 57 GLU C C 177.67 . . 554 . 57 GLU CA C 59.27 . . 555 . 58 ALA HA H 4.17 . . 556 . 58 ALA HB H 1.72 . . 557 . 58 ALA H H 8.82 . . 558 . 58 ALA C C 176.87 . . 559 . 58 ALA CA C 54.07 . . 560 . 58 ALA CB C 16.77 . . 561 . 58 ALA N N 125.31 . . 562 . 59 SER HA H 3.98 . . 563 . 59 SER HB2 H 3.74 . . 564 . 59 SER HB3 H 3.74 . . 565 . 59 SER H H 8.30 . . 566 . 59 SER C C 175.17 . . 567 . 59 SER CA C 61.17 . . 568 . 59 SER CB C 60.27 . . 569 . 59 SER N N 113.31 . . 570 . 60 ALA HA H 4.05 . . 571 . 60 ALA HB H 1.51 . . 572 . 60 ALA H H 8.25 . . 573 . 60 ALA C C 177.47 . . 574 . 60 ALA CA C 53.37 . . 575 . 60 ALA CB C 16.67 . . 576 . 60 ALA N N 124.01 . . 577 . 61 PHE HA H 4.05 . . 578 . 61 PHE HB2 H 3.14 . . 579 . 61 PHE HB3 H 3.33 . . 580 . 61 PHE HD1 H 7.13 . . 581 . 61 PHE HD2 H 7.13 . . 582 . 61 PHE HE1 H 7.21 . . 583 . 61 PHE HE2 H 7.21 . . 584 . 61 PHE HZ H 7.19 . . 585 . 61 PHE H H 8.15 . . 586 . 61 PHE C C 176.27 . . 587 . 61 PHE CA C 60.27 . . 588 . 61 PHE CB C 38.27 . . 589 . 61 PHE CG C 136.17 . . 590 . 61 PHE CD1 C 130.77 . . 591 . 61 PHE CD2 C 130.77 . . 592 . 61 PHE CE1 C 129.07 . . 593 . 61 PHE CE2 C 129.07 . . 594 . 61 PHE CZ C 128.27 . . 595 . 61 PHE N N 122.71 . . 596 . 62 THR HA H 3.60 . . 597 . 62 THR HB H 4.12 . . 598 . 62 THR HG2 H 1.01 . . 599 . 62 THR H H 8.58 . . 600 . 62 THR C C 173.77 . . 601 . 62 THR CA C 66.07 . . 602 . 62 THR CB C 66.47 . . 603 . 62 THR CG2 C 20.67 . . 604 . 62 THR N N 121.41 . . 605 . 63 LYS HA H 3.58 . . 606 . 63 LYS HB2 H 1.38 . . 607 . 63 LYS HB3 H 1.77 . . 608 . 63 LYS HG2 H 0.84 . . 609 . 63 LYS HG3 H 1.15 . . 610 . 63 LYS HD2 H 1.28 . . 611 . 63 LYS HD3 H 1.63 . . 612 . 63 LYS HE2 H 3.01 . . 613 . 63 LYS HE3 H 3.01 . . 614 . 63 LYS H H 8.04 . . 615 . 63 LYS C C 175.27 . . 616 . 63 LYS CA C 58.87 . . 617 . 63 LYS CB C 28.37 . . 618 . 63 LYS N N 121.31 . . 619 . 64 LYS HA H 3.93 . . 620 . 64 LYS HB2 H 1.76 . . 621 . 64 LYS HB3 H 1.76 . . 622 . 64 LYS HG2 H 1.31 . . 623 . 64 LYS HG3 H 1.39 . . 624 . 64 LYS HD2 H 1.61 . . 625 . 64 LYS HD3 H 1.61 . . 626 . 64 LYS HE2 H 2.87 . . 627 . 64 LYS HE3 H 2.87 . . 628 . 64 LYS H H 7.95 . . 629 . 64 LYS C C 176.97 . . 630 . 64 LYS CA C 57.77 . . 631 . 64 LYS CB C 30.37 . . 632 . 64 LYS N N 118.71 . . 633 . 65 MET HA H 3.92 . . 634 . 65 MET HB2 H 1.80 . . 635 . 65 MET HB3 H 2.16 . . 636 . 65 MET HG2 H 2.46 . . 637 . 65 MET HG3 H 2.46 . . 638 . 65 MET HE H 1.94 . . 639 . 65 MET H H 7.65 . . 640 . 65 MET C C 177.37 . . 641 . 65 MET CA C 58.07 . . 642 . 65 MET CB C 31.47 . . 643 . 65 MET CG C 31.07 . . 644 . 65 MET N N 117.61 . . 645 . 66 VAL HA H 4.17 . . 646 . 66 VAL HB H 2.15 . . 647 . 66 VAL HG1 H 0.89 . . 648 . 66 VAL HG2 H 1.15 . . 649 . 66 VAL H H 8.22 . . 650 . 66 VAL C C 175.77 . . 651 . 66 VAL CA C 62.57 . . 652 . 66 VAL CB C 29.87 . . 653 . 66 VAL CG1 C 18.47 . . 654 . 66 VAL CG2 C 20.27 . . 655 . 66 VAL N N 109.11 . . 656 . 67 GLU HA H 3.98 . . 657 . 67 GLU HB2 H 1.87 . . 658 . 67 GLU HB3 H 2.06 . . 659 . 67 GLU HG2 H 2.20 . . 660 . 67 GLU HG3 H 2.49 . . 661 . 67 GLU H H 8.78 . . 662 . 67 GLU C C 176.17 . . 663 . 67 GLU CA C 57.57 . . 664 . 67 GLU CB C 27.47 . . 665 . 67 GLU N N 122.41 . . 666 . 68 ASN HA H 4.69 . . 667 . 68 ASN HB2 H 2.78 . . 668 . 68 ASN HB3 H 2.81 . . 669 . 68 ASN H H 7.32 . . 670 . 68 ASN HD21 H 6.98 . . 671 . 68 ASN HD22 H 7.76 . . 672 . 68 ASN C C 172.77 . . 673 . 68 ASN CA C 52.07 . . 674 . 68 ASN CB C 36.97 . . 675 . 68 ASN N N 114.91 . . 676 . 68 ASN ND2 N 114.21 . . 677 . 69 ALA HA H 4.52 . . 678 . 69 ALA HB H 1.32 . . 679 . 69 ALA H H 6.68 . . 680 . 69 ALA C C 175.97 . . 681 . 69 ALA CA C 49.77 . . 682 . 69 ALA CB C 17.77 . . 683 . 69 ALA N N 122.71 . . 684 . 70 LYS HA H 4.35 . . 685 . 70 LYS HB2 H 1.94 . . 686 . 70 LYS HB3 H 2.03 . . 687 . 70 LYS HG2 H 1.56 . . 688 . 70 LYS HG3 H 1.61 . . 689 . 70 LYS HD2 H 1.71 . . 690 . 70 LYS HD3 H 1.71 . . 691 . 70 LYS HE2 H 3.06 . . 692 . 70 LYS HE3 H 3.06 . . 693 . 70 LYS H H 10.11 . . 694 . 70 LYS C C 176.07 . . 695 . 70 LYS CA C 56.27 . . 696 . 70 LYS CB C 30.67 . . 697 . 70 LYS N N 127.01 . . 698 . 71 LYS HA H 4.66 . . 699 . 71 LYS HB2 H 1.69 . . 700 . 71 LYS HB3 H 1.86 . . 701 . 71 LYS HG2 H 1.25 . . 702 . 71 LYS HG3 H 1.47 . . 703 . 71 LYS HD2 H 1.69 . . 704 . 71 LYS HD3 H 1.69 . . 705 . 71 LYS HE2 H 2.90 . . 706 . 71 LYS HE3 H 2.90 . . 707 . 71 LYS H H 8.85 . . 708 . 71 LYS C C 172.97 . . 709 . 71 LYS CA C 53.87 . . 710 . 71 LYS CB C 34.07 . . 711 . 71 LYS N N 122.51 . . 712 . 72 ILE HA H 5.23 . . 713 . 72 ILE HB H 1.89 . . 714 . 72 ILE HG12 H 1.15 . . 715 . 72 ILE HG13 H 1.33 . . 716 . 72 ILE HG2 H 0.64 . . 717 . 72 ILE HD1 H 0.89 . . 718 . 72 ILE H H 8.86 . . 719 . 72 ILE C C 173.67 . . 720 . 72 ILE CA C 57.17 . . 721 . 72 ILE CB C 36.67 . . 722 . 72 ILE CG2 C 15.97 . . 723 . 72 ILE CD1 C 11.37 . . 724 . 72 ILE N N 130.41 . . 725 . 73 GLU HA H 5.27 . . 726 . 73 GLU HB2 H 1.74 . . 727 . 73 GLU HB3 H 1.92 . . 728 . 73 GLU H H 8.80 . . 729 . 73 GLU C C 173.37 . . 730 . 73 GLU CA C 52.17 . . 731 . 73 GLU CB C 34.67 . . 732 . 73 GLU N N 124.51 . . 733 . 74 VAL HA H 4.62 . . 734 . 74 VAL HB H 1.29 . . 735 . 74 VAL HG1 H -0.14 . . 736 . 74 VAL HG2 H 0.3 . . 737 . 74 VAL H H 9.54 . . 738 . 74 VAL C C 172.47 . . 739 . 74 VAL CA C 57.97 . . 740 . 74 VAL CB C 33.07 . . 741 . 74 VAL CG1 C 18.77 . . 742 . 74 VAL CG2 C 20.07 . . 743 . 74 VAL N N 118.71 . . 744 . 75 GLU HA H 5.15 . . 745 . 75 GLU HB2 H 1.83 . . 746 . 75 GLU HB3 H 2.91 . . 747 . 75 GLU HG2 H 2.21 . . 748 . 75 GLU HG3 H 2.36 . . 749 . 75 GLU H H 8.82 . . 750 . 75 GLU C C 173.87 . . 751 . 75 GLU CA C 52.87 . . 752 . 75 GLU CB C 34.37 . . 753 . 75 GLU N N 128.11 . . 754 . 76 PHE HA H 4.77 . . 755 . 76 PHE HB2 H 2.92 . . 756 . 76 PHE HB3 H 3.55 . . 757 . 76 PHE HD1 H 7.69 . . 758 . 76 PHE HD2 H 7.69 . . 759 . 76 PHE HE1 H 7.27 . . 760 . 76 PHE HE2 H 7.27 . . 761 . 76 PHE HZ H 6.79 . . 762 . 76 PHE H H 8.79 . . 763 . 76 PHE C C 173.77 . . 764 . 76 PHE CA C 57.97 . . 765 . 76 PHE CB C 38.17 . . 766 . 76 PHE CG C 138.37 . . 767 . 76 PHE CD1 C 131.17 . . 768 . 76 PHE CD2 C 131.17 . . 769 . 76 PHE CE1 C 129.57 . . 770 . 76 PHE CE2 C 129.57 . . 771 . 76 PHE CZ C 127.27 . . 772 . 76 PHE N N 128.41 . . 773 . 77 ASP HA H 5.32 . . 774 . 77 ASP HB2 H 2.48 . . 775 . 77 ASP HB3 H 3.83 . . 776 . 77 ASP H H 9.26 . . 777 . 77 ASP C C 175.77 . . 778 . 77 ASP CA C 50.37 . . 779 . 77 ASP CB C 41.77 . . 780 . 77 ASP N N 124.71 . . 781 . 78 LYS HA H 4.24 . . 782 . 78 LYS HB2 H 1.82 . . 783 . 78 LYS HB3 H 1.91 . . 784 . 78 LYS HG2 H 0.77 . . 785 . 78 LYS HG3 H 0.90 . . 786 . 78 LYS HD2 H 1.57 . . 787 . 78 LYS HD3 H 1.61 . . 788 . 78 LYS HE2 H 3.13 . . 789 . 78 LYS HE3 H 3.13 . . 790 . 78 LYS H H 10.31 . . 791 . 78 LYS C C 175.37 . . 792 . 78 LYS CA C 56.37 . . 793 . 78 LYS CB C 32.07 . . 794 . 78 LYS N N 120.61 . . 795 . 79 GLY HA2 H 3.33 . . 796 . 79 GLY HA3 H 4.42 . . 797 . 79 GLY H H 8.64 . . 798 . 79 GLY C C 171.87 . . 799 . 79 GLY CA C 43.07 . . 800 . 79 GLY N N 112.21 . . 801 . 80 GLN HA H 4.14 . . 802 . 80 GLN HB2 H 2.00 . . 803 . 80 GLN HB3 H 2.11 . . 804 . 80 GLN HG2 H 2.47 . . 805 . 80 GLN HG3 H 2.47 . . 806 . 80 GLN H H 8.68 . . 807 . 80 GLN C C 175.27 . . 808 . 80 GLN CA C 55.47 . . 809 . 80 GLN CB C 27.87 . . 810 . 80 GLN CG C 125.57 . . 811 . 81 ARG HA H 4.16 . . 812 . 81 ARG HB2 H 1.62 . . 813 . 81 ARG HB3 H 1.76 . . 814 . 81 ARG HG2 H 1.41 . . 815 . 81 ARG HG3 H 1.41 . . 816 . 81 ARG HD2 H 3.01 . . 817 . 81 ARG HD3 H 3.01 . . 818 . 81 ARG H H 8.55 . . 819 . 81 ARG C C 174.47 . . 820 . 81 ARG CA C 56.27 . . 821 . 81 ARG CB C 32.07 . . 822 . 81 ARG N N 121.91 . . 823 . 82 THR HA H 5.56 . . 824 . 82 THR HB H 3.84 . . 825 . 82 THR HG2 H 0.96 . . 826 . 82 THR H H 7.33 . . 827 . 82 THR C C 172.87 . . 828 . 82 THR CA C 56.77 . . 829 . 82 THR CB C 71.07 . . 830 . 82 THR CG2 C 19.87 . . 831 . 82 THR N N 108.81 . . 832 . 83 ASP HA H 4.64 . . 833 . 83 ASP HB2 H 2.41 . . 834 . 83 ASP HB3 H 2.94 . . 835 . 83 ASP H H 8.75 . . 836 . 83 ASP C C 177.37 . . 837 . 83 ASP CA C 50.27 . . 838 . 83 ASP CB C 40.47 . . 839 . 83 ASP N N 122.81 . . 840 . 84 LYS HA H 4.07 . . 841 . 84 LYS HB2 H 1.50 . . 842 . 84 LYS HB3 H 1.66 . . 843 . 84 LYS HG2 H 0.10 . . 844 . 84 LYS HG3 H 0.90 . . 845 . 84 LYS HD2 H 1.45 . . 846 . 84 LYS HD3 H 1.45 . . 847 . 84 LYS HE2 H 2.72 . . 848 . 84 LYS HE3 H 2.72 . . 849 . 84 LYS H H 7.76 . . 850 . 84 LYS C C 174.37 . . 851 . 84 LYS CA C 56.07 . . 852 . 84 LYS CB C 29.67 . . 853 . 84 LYS N N 116.81 . . 854 . 85 TYR HA H 4.65 . . 855 . 85 TYR HB2 H 2.85 . . 856 . 85 TYR HB3 H 3.36 . . 857 . 85 TYR HD1 H 7.02 . . 858 . 85 TYR HD2 H 7.02 . . 859 . 85 TYR HE1 H 6.91 . . 860 . 85 TYR HE2 H 6.91 . . 861 . 85 TYR H H 8.15 . . 862 . 85 TYR C C 174.37 . . 863 . 85 TYR CA C 55.87 . . 864 . 85 TYR CB C 36.67 . . 865 . 85 TYR CG C 129.87 . . 866 . 85 TYR CD1 C 131.07 . . 867 . 85 TYR CD2 C 131.07 . . 868 . 85 TYR CE1 C 116.87 . . 869 . 85 TYR CE2 C 116.87 . . 870 . 85 TYR CZ C 156.17 . . 871 . 85 TYR N N 121.51 . . 872 . 86 GLY HA2 H 3.61 . . 873 . 86 GLY HA3 H 4.21 . . 874 . 86 GLY H H 8.18 . . 875 . 86 GLY C C 172.57 . . 876 . 86 GLY CA C 43.77 . . 877 . 86 GLY N N 110.31 . . 878 . 87 ARG HA H 4.39 . . 879 . 87 ARG HB2 H 1.69 . . 880 . 87 ARG HB3 H 1.99 . . 881 . 87 ARG HG2 H 1.20 . . 882 . 87 ARG HG3 H 1.30 . . 883 . 87 ARG H H 8.67 . . 884 . 87 ARG C C 175.37 . . 885 . 87 ARG CA C 53.67 . . 886 . 87 ARG CG C 26.97 . . 887 . 87 ARG N N 122.81 . . 888 . 88 GLY HA2 H 2.68 . . 889 . 88 GLY HA3 H 4.46 . . 890 . 88 GLY H H 8.80 . . 891 . 88 GLY C C 170.27 . . 892 . 88 GLY CA C 43.37 . . 893 . 88 GLY N N 109.71 . . 894 . 89 LEU HA H 5.21 . . 895 . 89 LEU HB2 H 1.12 . . 896 . 89 LEU HB3 H 1.70 . . 897 . 89 LEU HG H 1.44 . . 898 . 89 LEU HD1 H 0.65 . . 899 . 89 LEU HD2 H 0.66 . . 900 . 89 LEU H H 8.32 . . 901 . 89 LEU C C 173.07 . . 902 . 89 LEU CA C 51.17 . . 903 . 89 LEU CB C 41.27 . . 904 . 89 LEU CD1 C 20.47 . . 905 . 89 LEU CD2 C 23.37 . . 906 . 89 LEU N N 127.51 . . 907 . 90 ALA HA H 4.81 . . 908 . 90 ALA HB H 0.75 . . 909 . 90 ALA H H 7.32 . . 910 . 90 ALA C C 175.57 . . 911 . 90 ALA CA C 49.07 . . 912 . 90 ALA CB C 22.37 . . 913 . 90 ALA N N 121.51 . . 914 . 91 TYR HA H 4.63 . . 915 . 91 TYR HB2 H 2.78 . . 916 . 91 TYR HB3 H 3.40 . . 917 . 91 TYR HD1 H 7.15 . . 918 . 91 TYR HD2 H 7.15 . . 919 . 91 TYR HE1 H 6.58 . . 920 . 91 TYR HE2 H 6.58 . . 921 . 91 TYR H H 9.02 . . 922 . 91 TYR C C 172.87 . . 923 . 91 TYR CA C 56.17 . . 924 . 91 TYR CB C 36.17 . . 925 . 91 TYR CE1 C 116.57 . . 926 . 91 TYR CE2 C 116.57 . . 927 . 91 TYR N N 123.61 . . 928 . 92 ILE HA H 4.97 . . 929 . 92 ILE HB H 1.46 . . 930 . 92 ILE HG12 H 0.98 . . 931 . 92 ILE HG13 H 1.17 . . 932 . 92 ILE HG2 H 0.64 . . 933 . 92 ILE HD1 H 0.34 . . 934 . 92 ILE H H 7.79 . . 935 . 92 ILE C C 171.97 . . 936 . 92 ILE CA C 57.17 . . 937 . 92 ILE CB C 37.57 . . 938 . 92 ILE CG2 C 15.07 . . 939 . 92 ILE CD1 C 10.67 . . 940 . 92 ILE N N 123.51 . . 941 . 93 TYR HA H 5.11 . . 942 . 93 TYR HB2 H 2.36 . . 943 . 93 TYR HB3 H 2.84 . . 944 . 93 TYR HD1 H 6.63 . . 945 . 93 TYR HD2 H 6.63 . . 946 . 93 TYR HE1 H 6.73 . . 947 . 93 TYR HE2 H 6.73 . . 948 . 93 TYR H H 9.52 . . 949 . 93 TYR C C 172.27 . . 950 . 93 TYR CA C 54.67 . . 951 . 93 TYR CB C 39.77 . . 952 . 93 TYR CG C 130.47 . . 953 . 93 TYR CD1 C 130.97 . . 954 . 93 TYR CD2 C 130.97 . . 955 . 93 TYR CE1 C 116.37 . . 956 . 93 TYR CE2 C 116.37 . . 957 . 93 TYR CZ C 156.47 . . 958 . 93 TYR N N 127.81 . . 959 . 94 ALA HA H 4.98 . . 960 . 94 ALA HB H 1.13 . . 961 . 94 ALA H H 9.23 . . 962 . 94 ALA C C 173.97 . . 963 . 94 ALA CA C 48.17 . . 964 . 94 ALA CB C 19.37 . . 965 . 94 ALA N N 127.21 . . 966 . 95 ASP HA H 4.43 . . 967 . 95 ASP HB2 H 2.74 . . 968 . 95 ASP HB3 H 2.95 . . 969 . 95 ASP H H 9.65 . . 970 . 95 ASP C C 174.37 . . 971 . 95 ASP CA C 54.77 . . 972 . 95 ASP CB C 38.07 . . 973 . 95 ASP N N 128.81 . . 974 . 96 GLY HA2 H 3.67 . . 975 . 96 GLY HA3 H 4.25 . . 976 . 96 GLY H H 9.28 . . 977 . 96 GLY C C 172.17 . . 978 . 96 GLY CA C 43.67 . . 979 . 96 GLY N N 104.31 . . 980 . 97 LYS HA H 4.66 . . 981 . 97 LYS HB2 H 1.74 . . 982 . 97 LYS HB3 H 1.85 . . 983 . 97 LYS HG2 H 1.42 . . 984 . 97 LYS HG3 H 1.42 . . 985 . 97 LYS HD2 H 1.74 . . 986 . 97 LYS HD3 H 1.74 . . 987 . 97 LYS HE2 H 3.06 . . 988 . 97 LYS HE3 H 3.06 . . 989 . 97 LYS H H 7.86 . . 990 . 97 LYS C C 174.37 . . 991 . 97 LYS CA C 52.67 . . 992 . 97 LYS CB C 31.67 . . 993 . 97 LYS N N 122.81 . . 994 . 98 MET HA H 3.83 . . 995 . 98 MET HB2 H 1.93 . . 996 . 98 MET HB3 H 1.98 . . 997 . 98 MET HG2 H 2.36 . . 998 . 98 MET HG3 H 2.36 . . 999 . 98 MET HE H 1.44 . . 1000 . 98 MET H H 9.23 . . 1001 . 98 MET C C 175.87 . . 1002 . 98 MET CA C 54.47 . . 1003 . 98 MET CB C 32.87 . . 1004 . 98 MET CG C 27.27 . . 1005 . 98 MET N N 128.21 . . 1006 . 99 VAL HA H 3.70 . . 1007 . 99 VAL HB H 1.83 . . 1008 . 99 VAL HG1 H 0.98 . . 1009 . 99 VAL HG2 H 1.05 . . 1010 . 99 VAL H H 10.10 . . 1011 . 99 VAL C C 175.47 . . 1012 . 99 VAL CA C 64.47 . . 1013 . 99 VAL CB C 30.97 . . 1014 . 99 VAL CG1 C 19.27 . . 1015 . 99 VAL CG2 C 19.97 . . 1016 . 99 VAL N N 137.41 . . 1017 . 100 ASN HA H 4.07 . . 1018 . 100 ASN HB2 H 2.79 . . 1019 . 100 ASN HB3 H 2.93 . . 1020 . 100 ASN H H 9.58 . . 1021 . 100 ASN HD21 H 9.58 . . 1022 . 100 ASN HD22 H 6.27 . . 1023 . 100 ASN C C 172.47 . . 1024 . 100 ASN CA C 55.57 . . 1025 . 100 ASN CB C 33.17 . . 1026 . 100 ASN N N 109.61 . . 1027 . 100 ASN ND2 N 121.31 . . 1028 . 101 GLU HA H 3.69 . . 1029 . 101 GLU HB2 H 1.90 . . 1030 . 101 GLU HB3 H 2.25 . . 1031 . 101 GLU HG2 H 2.10 . . 1032 . 101 GLU HG3 H 2.10 . . 1033 . 101 GLU H H 6.15 . . 1034 . 101 GLU C C 174.47 . . 1035 . 101 GLU CA C 57.97 . . 1036 . 101 GLU CB C 28.47 . . 1037 . 101 GLU N N 114.21 . . 1038 . 102 ALA HA H 4.08 . . 1039 . 102 ALA HB H 1.69 . . 1040 . 102 ALA H H 7.84 . . 1041 . 102 ALA C C 177.97 . . 1042 . 102 ALA CA C 53.67 . . 1043 . 102 ALA CB C 16.67 . . 1044 . 102 ALA N N 124.31 . . 1045 . 103 LEU HA H 3.34 . . 1046 . 103 LEU HB2 H 1.02 . . 1047 . 103 LEU HB3 H 1.72 . . 1048 . 103 LEU HG H 1.64 . . 1049 . 103 LEU HD1 H 0.78 . . 1050 . 103 LEU HD2 H 0.87 . . 1051 . 103 LEU H H 8.00 . . 1052 . 103 LEU C C 177.27 . . 1053 . 103 LEU CA C 56.27 . . 1054 . 103 LEU CB C 44.07 . . 1055 . 103 LEU CD1 C 22.47 . . 1056 . 103 LEU CD2 C 25.47 . . 1057 . 103 LEU N N 116.91 . . 1058 . 104 VAL HA H 3.98 . . 1059 . 104 VAL HB H 2.10 . . 1060 . 104 VAL HG1 H 1.05 . . 1061 . 104 VAL HG2 H 1.05 . . 1062 . 104 VAL H H 6.87 . . 1063 . 104 VAL C C 178.47 . . 1064 . 104 VAL CA C 63.27 . . 1065 . 104 VAL CB C 30.47 . . 1066 . 104 VAL CG1 C 21.07 . . 1067 . 104 VAL CG2 C 22.47 . . 1068 . 104 VAL N N 117.81 . . 1069 . 105 ARG HA H 4.13 . . 1070 . 105 ARG HB2 H 2.00 . . 1071 . 105 ARG HB3 H 2.00 . . 1072 . 105 ARG H H 9.04 . . 1073 . 105 ARG C C 174.37 . . 1074 . 105 ARG CA C 55.57 . . 1075 . 105 ARG CB C 30.27 . . 1076 . 105 ARG CG C 27.77 . . 1077 . 105 ARG N N 124.21 . . 1078 . 106 GLN HA H 4.33 . . 1079 . 106 GLN HB2 H 1.49 . . 1080 . 106 GLN HB3 H 1.99 . . 1081 . 106 GLN HG2 H 2.28 . . 1082 . 106 GLN HG3 H 2.38 . . 1083 . 106 GLN H H 7.15 . . 1084 . 106 GLN C C 173.97 . . 1085 . 106 GLN CA C 52.37 . . 1086 . 106 GLN CB C 26.87 . . 1087 . 106 GLN N N 113.41 . . 1088 . 107 GLY HA2 H 4.01 . . 1089 . 107 GLY HA3 H 4.28 . . 1090 . 107 GLY H H 8.01 . . 1091 . 107 GLY C C 170.57 . . 1092 . 107 GLY CA C 44.87 . . 1093 . 107 GLY N N 108.11 . . 1094 . 108 LEU HA H 4.30 . . 1095 . 108 LEU HB2 H 1.22 . . 1096 . 108 LEU HB3 H 1.45 . . 1097 . 108 LEU HG H 1.21 . . 1098 . 108 LEU HD1 H 0.45 . . 1099 . 108 LEU HD2 H 0.75 . . 1100 . 108 LEU H H 7.76 . . 1101 . 108 LEU C C 171.27 . . 1102 . 108 LEU CA C 51.97 . . 1103 . 108 LEU CB C 42.17 . . 1104 . 108 LEU CD1 C 21.07 . . 1105 . 108 LEU CD2 C 24.27 . . 1106 . 108 LEU N N 116.51 . . 1107 . 109 ALA HA H 4.53 . . 1108 . 109 ALA HB H 1.03 . . 1109 . 109 ALA H H 6.92 . . 1110 . 109 ALA C C 173.17 . . 1111 . 109 ALA CA C 47.87 . . 1112 . 109 ALA CB C 23.47 . . 1113 . 109 ALA N N 114.81 . . 1114 . 110 LYS HA H 5.13 . . 1115 . 110 LYS HB2 H 1.83 . . 1116 . 110 LYS HB3 H 1.83 . . 1117 . 110 LYS HG2 H 1.20 . . 1118 . 110 LYS HG3 H 1.36 . . 1119 . 110 LYS HD2 H 1.63 . . 1120 . 110 LYS HD3 H 1.63 . . 1121 . 110 LYS HE2 H 2.54 . . 1122 . 110 LYS HE3 H 2.65 . . 1123 . 110 LYS H H 7.59 . . 1124 . 110 LYS C C 174.37 . . 1125 . 110 LYS CA C 52.17 . . 1126 . 110 LYS CB C 33.87 . . 1127 . 110 LYS N N 118.71 . . 1128 . 111 VAL HA H 4.71 . . 1129 . 111 VAL HB H 1.99 . . 1130 . 111 VAL HG1 H 0.85 . . 1131 . 111 VAL HG2 H 0.90 . . 1132 . 111 VAL H H 9.13 . . 1133 . 111 VAL C C 174.67 . . 1134 . 111 VAL CA C 61.57 . . 1135 . 111 VAL CB C 29.07 . . 1136 . 111 VAL CG1 C 18.77 . . 1137 . 111 VAL CG2 C 19.67 . . 1138 . 111 VAL N N 125.11 . . 1139 . 112 ALA HA H 4.17 . . 1140 . 112 ALA HB H 0.80 . . 1141 . 112 ALA H H 7.92 . . 1142 . 112 ALA C C 171.47 . . 1143 . 112 ALA CA C 49.37 . . 1144 . 112 ALA CB C 22.87 . . 1145 . 112 ALA N N 132.71 . . 1146 . 113 TYR HA H 3.44 . . 1147 . 113 TYR HB2 H 2.57 . . 1148 . 113 TYR HB3 H 2.97 . . 1149 . 113 TYR HD1 H 6.98 . . 1150 . 113 TYR HD2 H 6.98 . . 1151 . 113 TYR HE1 H 6.74 . . 1152 . 113 TYR HE2 H 6.74 . . 1153 . 113 TYR H H 7.78 . . 1154 . 113 TYR C C 172.57 . . 1155 . 113 TYR CA C 55.87 . . 1156 . 113 TYR CB C 33.17 . . 1157 . 113 TYR CG C 130.27 . . 1158 . 113 TYR CD1 C 131.07 . . 1159 . 113 TYR CD2 C 131.07 . . 1160 . 113 TYR CE1 C 116.27 . . 1161 . 113 TYR CE2 C 116.27 . . 1162 . 113 TYR CZ C 155.87 . . 1163 . 113 TYR N N 111.91 . . 1164 . 114 VAL HA H 3.60 . . 1165 . 114 VAL HB H 1.93 . . 1166 . 114 VAL HG1 H 0.58 . . 1167 . 114 VAL HG2 H 0.71 . . 1168 . 114 VAL H H 7.74 . . 1169 . 114 VAL C C 173.17 . . 1170 . 114 VAL CA C 60.87 . . 1171 . 114 VAL CB C 28.17 . . 1172 . 114 VAL CG1 C 18.57 . . 1173 . 114 VAL CG2 C 20.27 . . 1174 . 114 VAL N N 120.81 . . 1175 . 115 TYR HA H 5.03 . . 1176 . 115 TYR HB2 H 3.00 . . 1177 . 115 TYR HB3 H 3.11 . . 1178 . 115 TYR HD1 H 7.15 . . 1179 . 115 TYR HD2 H 7.15 . . 1180 . 115 TYR HE1 H 6.60 . . 1181 . 115 TYR HE2 H 6.60 . . 1182 . 115 TYR H H 8.97 . . 1183 . 115 TYR C C 173.97 . . 1184 . 115 TYR CA C 53.27 . . 1185 . 115 TYR CB C 36.77 . . 1186 . 115 TYR CG C 129.37 . . 1187 . 115 TYR CD1 C 132.07 . . 1188 . 115 TYR CD2 C 132.07 . . 1189 . 115 TYR CE1 C 115.77 . . 1190 . 115 TYR CE2 C 115.77 . . 1191 . 115 TYR CZ C 155.27 . . 1192 . 115 TYR N N 131.71 . . 1193 . 116 LYS HA H 4.01 . . 1194 . 116 LYS HB2 H 1.76 . . 1195 . 116 LYS HB3 H 1.76 . . 1196 . 116 LYS HG2 H 1.33 . . 1197 . 116 LYS HG3 H 1.51 . . 1198 . 116 LYS HD2 H 1.70 . . 1199 . 116 LYS HD3 H 1.70 . . 1200 . 116 LYS HE2 H 3.02 . . 1201 . 116 LYS HE3 H 3.02 . . 1202 . 116 LYS H H 8.65 . . 1203 . 116 LYS CA C 54.47 . . 1204 . 116 LYS CB C 30.27 . . 1205 . 116 LYS N N 126.71 . . 1206 . 117 PRO HA H 4.66 . . 1207 . 117 PRO HB2 H 2.16 . . 1208 . 117 PRO HB3 H 2.40 . . 1209 . 117 PRO HG2 H 2.01 . . 1210 . 117 PRO HG3 H 2.01 . . 1211 . 117 PRO HD2 H 3.51 . . 1212 . 117 PRO HD3 H 3.56 . . 1213 . 117 PRO C C 173.87 . . 1214 . 117 PRO CA C 62.47 . . 1215 . 117 PRO CD C 58.57 . . 1216 . 118 ASN HA H 5.32 . . 1217 . 118 ASN HB2 H 3.12 . . 1218 . 118 ASN HB3 H 3.28 . . 1219 . 118 ASN H H 8.62 . . 1220 . 118 ASN HD21 H 7.48 . . 1221 . 118 ASN HD22 H 8.14 . . 1222 . 118 ASN C C 172.97 . . 1223 . 118 ASN CA C 49.87 . . 1224 . 118 ASN CB C 34.87 . . 1225 . 118 ASN N N 130.01 . . 1226 . 118 ASN ND2 N 108.91 . . 1227 . 119 ASN HA H 5.04 . . 1228 . 119 ASN HB2 H 2.06 . . 1229 . 119 ASN HB3 H 3.18 . . 1230 . 119 ASN H H 8.15 . . 1231 . 119 ASN HD21 H 7.67 . . 1232 . 119 ASN HD22 H 6.75 . . 1233 . 119 ASN C C 175.77 . . 1234 . 119 ASN CA C 50.67 . . 1235 . 119 ASN CB C 37.37 . . 1236 . 119 ASN N N 119.11 . . 1237 . 119 ASN ND2 N 111.81 . . 1238 . 120 THR HA H 3.91 . . 1239 . 120 THR HB H 3.81 . . 1240 . 120 THR HG2 H 0.77 . . 1241 . 120 THR H H 10.54 . . 1242 . 120 THR C C 174.57 . . 1243 . 120 THR CA C 67.27 . . 1244 . 120 THR CB C 65.07 . . 1245 . 120 THR CG2 C 20.07 . . 1246 . 120 THR N N 125.21 . . 1247 . 121 HIS HA H 5.47 . . 1248 . 121 HIS HB2 H 2.35 . . 1249 . 121 HIS HB3 H 3.28 . . 1250 . 121 HIS HD2 H 4.32 . . 1251 . 121 HIS HE1 H 8.01 . . 1252 . 121 HIS H H 6.93 . . 1253 . 121 HIS C C 172.57 . . 1254 . 121 HIS CA C 51.87 . . 1255 . 121 HIS CB C 27.17 . . 1256 . 121 HIS CG C 130.37 . . 1257 . 121 HIS CD2 C 117.77 . . 1258 . 121 HIS CE1 C 136.07 . . 1259 . 121 HIS N N 113.11 . . 1260 . 121 HIS ND1 N 214.01 . . 1261 . 121 HIS NE2 N 170.71 . . 1262 . 122 GLU HA H 3.71 . . 1263 . 122 GLU HB2 H 2.06 . . 1264 . 122 GLU HB3 H 2.19 . . 1265 . 122 GLU H H 7.53 . . 1266 . 122 GLU C C 175.57 . . 1267 . 122 GLU CA C 59.67 . . 1268 . 122 GLU CB C 25.87 . . 1269 . 122 GLU N N 121.51 . . 1270 . 123 GLN HA H 4.00 . . 1271 . 123 GLN HB2 H 2.14 . . 1272 . 123 GLN HB3 H 2.14 . . 1273 . 123 GLN HG2 H 2.44 . . 1274 . 123 GLN HG3 H 2.50 . . 1275 . 123 GLN H H 8.87 . . 1276 . 123 GLN C C 176.67 . . 1277 . 123 GLN CA C 58.17 . . 1278 . 123 GLN CB C 25.87 . . 1279 . 123 GLN N N 119.01 . . 1280 . 124 LEU HA H 4.12 . . 1281 . 124 LEU HB2 H 1.81 . . 1282 . 124 LEU HB3 H 1.81 . . 1283 . 124 LEU HG H 1.51 . . 1284 . 124 LEU HD1 H 0.75 . . 1285 . 124 LEU HD2 H 0.87 . . 1286 . 124 LEU H H 7.79 . . 1287 . 124 LEU C C 177.37 . . 1288 . 124 LEU CA C 56.77 . . 1289 . 124 LEU CB C 40.57 . . 1290 . 124 LEU CG C 25.57 . . 1291 . 124 LEU CD1 C 22.47 . . 1292 . 124 LEU CD2 C 24.17 . . 1293 . 124 LEU N N 122.61 . . 1294 . 125 LEU HA H 4.03 . . 1295 . 125 LEU HB2 H 1.50 . . 1296 . 125 LEU HB3 H 1.90 . . 1297 . 125 LEU HG H 1.84 . . 1298 . 125 LEU HD1 H 0.78 . . 1299 . 125 LEU HD2 H 0.95 . . 1300 . 125 LEU H H 7.68 . . 1301 . 125 LEU C C 177.37 . . 1302 . 125 LEU CA C 57.07 . . 1303 . 125 LEU CB C 39.57 . . 1304 . 125 LEU CG C 27.27 . . 1305 . 125 LEU CD1 C 22.17 . . 1306 . 125 LEU CD2 C 25.07 . . 1307 . 125 LEU N N 120.21 . . 1308 . 126 ARG HA H 4.00 . . 1309 . 126 ARG HB2 H 1.83 . . 1310 . 126 ARG HB3 H 1.98 . . 1311 . 126 ARG HG2 H 1.74 . . 1312 . 126 ARG HG3 H 1.74 . . 1313 . 126 ARG HD2 H 3.10 . . 1314 . 126 ARG HD3 H 3.23 . . 1315 . 126 ARG H H 8.90 . . 1316 . 126 ARG C C 177.97 . . 1317 . 126 ARG CA C 58.77 . . 1318 . 126 ARG CB C 30.67 . . 1319 . 126 ARG CG C 27.67 . . 1320 . 126 ARG N N 120.31 . . 1321 . 127 LYS HA H 4.16 . . 1322 . 127 LYS HB2 H 2.02 . . 1323 . 127 LYS HB3 H 2.02 . . 1324 . 127 LYS HG2 H 1.47 . . 1325 . 127 LYS HG3 H 1.61 . . 1326 . 127 LYS HD2 H 1.70 . . 1327 . 127 LYS HD3 H 1.70 . . 1328 . 127 LYS HE2 H 2.98 . . 1329 . 127 LYS HE3 H 2.98 . . 1330 . 127 LYS H H 8.15 . . 1331 . 127 LYS C C 177.97 . . 1332 . 127 LYS CA C 58.37 . . 1333 . 127 LYS CB C 30.27 . . 1334 . 127 LYS N N 123.51 . . 1335 . 128 SER HA H 4.33 . . 1336 . 128 SER HB2 H 3.66 . . 1337 . 128 SER HB3 H 4.10 . . 1338 . 128 SER H H 7.75 . . 1339 . 128 SER C C 173.87 . . 1340 . 128 SER CA C 61.67 . . 1341 . 128 SER CB C 60.97 . . 1342 . 128 SER N N 119.01 . . 1343 . 129 GLU HA H 3.90 . . 1344 . 129 GLU HB2 H 2.00 . . 1345 . 129 GLU HB3 H 2.20 . . 1346 . 129 GLU H H 8.47 . . 1347 . 129 GLU C C 175.67 . . 1348 . 129 GLU CA C 57.77 . . 1349 . 129 GLU CB C 26.07 . . 1350 . 129 GLU N N 126.21 . . 1351 . 130 ALA HA H 3.84 . . 1352 . 130 ALA HB H 1.48 . . 1353 . 130 ALA H H 7.94 . . 1354 . 130 ALA C C 179.17 . . 1355 . 130 ALA CA C 53.37 . . 1356 . 130 ALA CB C 16.07 . . 1357 . 130 ALA N N 121.11 . . 1358 . 131 GLN HA H 4.00 . . 1359 . 131 GLN HB2 H 1.95 . . 1360 . 131 GLN HB3 H 2.20 . . 1361 . 131 GLN HG2 H 2.42 . . 1362 . 131 GLN HG3 H 2.42 . . 1363 . 131 GLN H H 7.45 . . 1364 . 131 GLN C C 175.57 . . 1365 . 131 GLN CA C 57.07 . . 1366 . 131 GLN CB C 26.57 . . 1367 . 131 GLN N N 119.41 . . 1368 . 132 ALA HA H 3.96 . . 1369 . 132 ALA HB H 1.75 . . 1370 . 132 ALA H H 7.85 . . 1371 . 132 ALA C C 177.87 . . 1372 . 132 ALA CA C 54.07 . . 1373 . 132 ALA CB C 17.07 . . 1374 . 132 ALA N N 124.41 . . 1375 . 133 LYS HA H 3.41 . . 1376 . 133 LYS HB2 H 0.83 . . 1377 . 133 LYS HB3 H 1.25 . . 1378 . 133 LYS HG2 H 0.10 . . 1379 . 133 LYS HG3 H 0.45 . . 1380 . 133 LYS HD2 H 0.83 . . 1381 . 133 LYS HD3 H 0.97 . . 1382 . 133 LYS HE2 H 2.03 . . 1383 . 133 LYS HE3 H 2.13 . . 1384 . 133 LYS H H 8.17 . . 1385 . 133 LYS C C 178.97 . . 1386 . 133 LYS CA C 58.07 . . 1387 . 133 LYS CB C 30.87 . . 1388 . 133 LYS CE C 39.57 . . 1389 . 133 LYS N N 118.71 . . 1390 . 134 LYS HA H 3.97 . . 1391 . 134 LYS HB2 H 1.95 . . 1392 . 134 LYS HB3 H 1.95 . . 1393 . 134 LYS HG2 H 1.47 . . 1394 . 134 LYS HG3 H 1.51 . . 1395 . 134 LYS HD2 H 1.68 . . 1396 . 134 LYS HD3 H 1.68 . . 1397 . 134 LYS HE2 H 2.98 . . 1398 . 134 LYS HE3 H 2.98 . . 1399 . 134 LYS H H 7.77 . . 1400 . 134 LYS C C 176.87 . . 1401 . 134 LYS CA C 57.67 . . 1402 . 134 LYS CB C 30.57 . . 1403 . 134 LYS N N 123.51 . . 1404 . 135 GLU HA H 4.06 . . 1405 . 135 GLU HB2 H 2.03 . . 1406 . 135 GLU HB3 H 2.14 . . 1407 . 135 GLU HG2 H 2.27 . . 1408 . 135 GLU HG3 H 2.51 . . 1409 . 135 GLU H H 7.59 . . 1410 . 135 GLU C C 172.87 . . 1411 . 135 GLU CA C 54.97 . . 1412 . 135 GLU CB C 28.47 . . 1413 . 135 GLU N N 117.71 . . 1414 . 136 LYS HA H 3.54 . . 1415 . 136 LYS HB2 H 1.82 . . 1416 . 136 LYS HB3 H 2.06 . . 1417 . 136 LYS HG2 H 1.40 . . 1418 . 136 LYS HG3 H 1.40 . . 1419 . 136 LYS HD2 H 1.76 . . 1420 . 136 LYS HD3 H 1.76 . . 1421 . 136 LYS HE2 H 3.08 . . 1422 . 136 LYS HE3 H 3.08 . . 1423 . 136 LYS H H 7.81 . . 1424 . 136 LYS C C 173.37 . . 1425 . 136 LYS CA C 55.07 . . 1426 . 136 LYS CB C 31.07 . . 1427 . 136 LYS N N 118.11 . . 1428 . 137 LEU HA H 4.19 . . 1429 . 137 LEU HB2 H 1.39 . . 1430 . 137 LEU HB3 H 1.52 . . 1431 . 137 LEU HG H 1.66 . . 1432 . 137 LEU HD1 H 0.85 . . 1433 . 137 LEU HD2 H 1.00 . . 1434 . 137 LEU H H 7.60 . . 1435 . 137 LEU C C 176.77 . . 1436 . 137 LEU CA C 53.37 . . 1437 . 137 LEU CB C 42.57 . . 1438 . 137 LEU CD1 C 21.47 . . 1439 . 137 LEU CD2 C 23.87 . . 1440 . 137 LEU N N 118.61 . . 1441 . 138 ASN HA H 3.86 . . 1442 . 138 ASN HB2 H 1.53 . . 1443 . 138 ASN HB3 H 2.77 . . 1444 . 138 ASN H H 9.00 . . 1445 . 138 ASN HD21 H 8.13 . . 1446 . 138 ASN HD22 H 7.09 . . 1447 . 138 ASN C C 174.57 . . 1448 . 138 ASN CA C 54.77 . . 1449 . 138 ASN CB C 37.27 . . 1450 . 138 ASN N N 120.21 . . 1451 . 138 ASN ND2 N 116.01 . . 1452 . 139 ILE HA H 3.32 . . 1453 . 139 ILE HB H 1.05 . . 1454 . 139 ILE HG12 H 0.50 . . 1455 . 139 ILE HG13 H 0.50 . . 1456 . 139 ILE HG2 H 0.12 . . 1457 . 139 ILE HD1 H 0.06 . . 1458 . 139 ILE H H 8.34 . . 1459 . 139 ILE C C 174.87 . . 1460 . 139 ILE CA C 64.07 . . 1461 . 139 ILE CB C 35.67 . . 1462 . 139 ILE CG2 C 13.57 . . 1463 . 139 ILE CD1 C 11.77 . . 1464 . 139 ILE N N 126.01 . . 1465 . 140 TRP HA H 4.91 . . 1466 . 140 TRP HB2 H 2.83 . . 1467 . 140 TRP HB3 H 3.71 . . 1468 . 140 TRP HD1 H 7.00 . . 1469 . 140 TRP HE3 H 7.66 . . 1470 . 140 TRP HZ2 H 7.54 . . 1471 . 140 TRP HZ3 H 7.06 . . 1472 . 140 TRP HH2 H 7.12 . . 1473 . 140 TRP H H 7.77 . . 1474 . 140 TRP C C 174.47 . . 1475 . 140 TRP CA C 53.47 . . 1476 . 140 TRP CB C 28.47 . . 1477 . 140 TRP CG C 109.67 . . 1478 . 140 TRP CD1 C 126.37 . . 1479 . 140 TRP CD2 C 127.17 . . 1480 . 140 TRP CE2 C 138.37 . . 1481 . 140 TRP CE3 C 119.57 . . 1482 . 140 TRP CZ2 C 113.17 . . 1483 . 140 TRP CZ3 C 119.57 . . 1484 . 140 TRP CH2 C 122.37 . . 1485 . 140 TRP N N 121.01 . . 1486 . 141 SER HA H 4.19 . . 1487 . 141 SER HB2 H 3.81 . . 1488 . 141 SER HB3 H 4.13 . . 1489 . 141 SER H H 8.04 . . 1490 . 141 SER C C 173.47 . . 1491 . 141 SER CA C 58.27 . . 1492 . 141 SER CB C 62.57 . . 1493 . 141 SER N N 117.31 . . 1494 . 142 GLU HA H 4.43 . . 1495 . 142 GLU HB2 H 1.97 . . 1496 . 142 GLU HB3 H 2.19 . . 1497 . 142 GLU HG2 H 2.38 . . 1498 . 142 GLU HG3 H 2.38 . . 1499 . 142 GLU H H 7.89 . . 1500 . 142 GLU C C 174.47 . . 1501 . 142 GLU CA C 54.57 . . 1502 . 142 GLU CB C 28.67 . . 1503 . 142 GLU N N 122.61 . . 1504 . 143 ASP HA H 4.64 . . 1505 . 143 ASP HB2 H 2.68 . . 1506 . 143 ASP HB3 H 2.78 . . 1507 . 143 ASP H H 8.30 . . 1508 . 143 ASP C C 174.27 . . 1509 . 143 ASP CA C 53.07 . . 1510 . 143 ASP CB C 39.57 . . 1511 . 143 ASP N N 122.51 . . 1512 . 144 ASN C C 173.47 . . 1513 . 145 ALA C C 175.87 . . 1514 . 146 ASP C C 174.57 . . 1515 . 147 SER C C 173.47 . . 1516 . 148 GLY C C 171.67 . . stop_ save_