data_15253 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of the binary hvDHFR1:folate complex ; _BMRB_accession_number 15253 _BMRB_flat_file_name bmr15253.str _Entry_type original _Submission_date 2007-05-17 _Accession_date 2007-05-17 _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 Boroujerdi Arezue 'F. B.' . 2 K. John K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 713 "13C chemical shifts" 553 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-10 update BMRB 'updating entry citation' 2008-10-14 update BMRB 'updating entry citation' 2008-08-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR-derived folate-bound structure of dihydrofolate reductase 1 from the halophile Haloferax volcanii' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18825778 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boroujerdi Arezue 'F. B.' . 2 Young John K. . stop_ _Journal_abbreviation Biopolymers _Journal_volume 91 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 140 _Page_last 4 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dihydrofolate reductase with folate bound' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dihydrofolate reductase' $hvDHFR1 folate $FOL stop_ _System_molecular_weight 18407.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hvDHFR1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hvDHFR1 _Molecular_mass 17965.8 _Mol_thiol_state 'not available' loop_ _Biological_function reductase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MELVSVAALAENRVIGRDGE LPWPSIPADKKQYRSRVADD PVVLGRTTFESMRDDLPGSA QIVMSRSERSFSVDTAHRAA SVEEAVDIAASLDAETAYVI GGAAIYALFQPHLDRMVLSR VPGEYEGDTYYPEWDAAEWE LDAETDHEGFTLQEWVRSAS SR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LEU 4 VAL 5 SER 6 VAL 7 ALA 8 ALA 9 LEU 10 ALA 11 GLU 12 ASN 13 ARG 14 VAL 15 ILE 16 GLY 17 ARG 18 ASP 19 GLY 20 GLU 21 LEU 22 PRO 23 TRP 24 PRO 25 SER 26 ILE 27 PRO 28 ALA 29 ASP 30 LYS 31 LYS 32 GLN 33 TYR 34 ARG 35 SER 36 ARG 37 VAL 38 ALA 39 ASP 40 ASP 41 PRO 42 VAL 43 VAL 44 LEU 45 GLY 46 ARG 47 THR 48 THR 49 PHE 50 GLU 51 SER 52 MET 53 ARG 54 ASP 55 ASP 56 LEU 57 PRO 58 GLY 59 SER 60 ALA 61 GLN 62 ILE 63 VAL 64 MET 65 SER 66 ARG 67 SER 68 GLU 69 ARG 70 SER 71 PHE 72 SER 73 VAL 74 ASP 75 THR 76 ALA 77 HIS 78 ARG 79 ALA 80 ALA 81 SER 82 VAL 83 GLU 84 GLU 85 ALA 86 VAL 87 ASP 88 ILE 89 ALA 90 ALA 91 SER 92 LEU 93 ASP 94 ALA 95 GLU 96 THR 97 ALA 98 TYR 99 VAL 100 ILE 101 GLY 102 GLY 103 ALA 104 ALA 105 ILE 106 TYR 107 ALA 108 LEU 109 PHE 110 GLN 111 PRO 112 HIS 113 LEU 114 ASP 115 ARG 116 MET 117 VAL 118 LEU 119 SER 120 ARG 121 VAL 122 PRO 123 GLY 124 GLU 125 TYR 126 GLU 127 GLY 128 ASP 129 THR 130 TYR 131 TYR 132 PRO 133 GLU 134 TRP 135 ASP 136 ALA 137 ALA 138 GLU 139 TRP 140 GLU 141 LEU 142 ASP 143 ALA 144 GLU 145 THR 146 ASP 147 HIS 148 GLU 149 GLY 150 PHE 151 THR 152 LEU 153 GLN 154 GLU 155 TRP 156 VAL 157 ARG 158 SER 159 ALA 160 SER 161 SER 162 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 1VDR "Dihydrofolate Reductase" 100.00 162 99.38 100.00 6.05e-111 PDB 2ITH "Nmr Structure Of Haloferax Volcanii Dhfr" 100.00 162 100.00 100.00 3.78e-111 PDB 2JYB "Binary Hvdhfr1:folate Complex" 100.00 162 100.00 100.00 3.78e-111 GB AAA72219 "dihydrofolate reductase [Haloferax volcanii DS2]" 100.00 162 99.38 100.00 6.05e-111 GB ADE04659 "dihydrofolate reductase [Haloferax volcanii DS2]" 100.00 162 99.38 100.00 6.05e-111 GB ELK54743 "dihydrofolate reductase [Haloferax sp. BAB2207]" 100.00 162 97.53 100.00 4.68e-109 GB ELY28035 "dihydrofolate reductase [Haloferax volcanii DS2]" 100.00 162 99.38 100.00 6.05e-111 GB ELZ74269 "dihydrofolate reductase [Haloferax lucentense DSM 14919]" 100.00 162 97.53 100.00 4.68e-109 REF WP_004043660 "dihydrofolate reductase [Haloferax volcanii]" 100.00 162 99.38 100.00 6.05e-111 REF WP_004063628 "MULTISPECIES: dihydrofolate reductase [Haloferax]" 100.00 162 97.53 100.00 4.68e-109 SP P15093 "RecName: Full=Dihydrofolate reductase HdrA; Short=DHFR A; Short=hDHFR-1" 100.00 162 99.38 100.00 6.05e-111 stop_ save_ ############# # Ligands # ############# save_FOL _Saveframe_category ligand _Mol_type non-polymer _Name_common "FOL (FOLIC ACID)" _BMRB_code . _PDB_code FOL _Molecular_mass 441.397 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 02:51:09 2006 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C N 0 . ? C11 C11 C N 0 . ? C12 C12 C N 0 . ? C13 C13 C N 0 . ? C14 C14 C N 0 . ? C15 C15 C N 0 . ? C16 C16 C N 0 . ? C2 C2 C N 0 . ? C4 C4 C N 0 . ? C4A C4A C N 0 . ? C6 C6 C N 0 . ? C7 C7 C N 0 . ? C8A C8A C N 0 . ? C9 C9 C N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CD CD C N 0 . ? CG CG C N 0 . ? CT CT C N 0 . ? H12 H12 H N 0 . ? H13 H13 H N 0 . ? H15 H15 H N 0 . ? H16 H16 H N 0 . ? H7 H7 H N 0 . ? H91 H91 H N 0 . ? H92 H92 H N 0 . ? HA HA H N 0 . ? HB1 HB1 H N 0 . ? HB2 HB2 H N 0 . ? HG1 HG1 H N 0 . ? HG2 HG2 H N 0 . ? HN HN H N 0 . ? HN0 HN0 H N 0 . ? HN1 HN1 H N 0 . ? HN21 HN21 H N 0 . ? HN22 HN22 H N 0 . ? HO2 HO2 H N 0 . ? HOE2 HOE2 H N 0 . ? N N N N 0 . ? N1 N1 N N 0 . ? N10 N10 N N 0 . ? N3 N3 N N 0 . ? N5 N5 N N 0 . ? N8 N8 N N 0 . ? NA2 NA2 N N 0 . ? O O O N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? O4 O4 O N 0 . ? OE1 OE1 O N 0 . ? OE2 OE2 O N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C8A ? ? SING N1 HN1 ? ? SING C2 NA2 ? ? DOUB C2 N3 ? ? SING NA2 HN21 ? ? SING NA2 HN22 ? ? SING N3 C4 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? SING C4A N5 ? ? DOUB C4A C8A ? ? DOUB N5 C6 ? ? SING C6 C7 ? ? SING C6 C9 ? ? DOUB C7 N8 ? ? SING C7 H7 ? ? SING N8 C8A ? ? SING C9 N10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING N10 C14 ? ? SING N10 HN0 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C11 C ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? DOUB C O ? ? SING C N ? ? SING N CA ? ? SING N HN ? ? SING CA CB ? ? SING CA CT ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HOE2 ? ? DOUB CT O1 ? ? SING CT O2 ? ? SING O2 HO2 ? ? 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 $hvDHFR1 'Haloferax volcanii' 2246 Archaea . Haloferax volcanii 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 $hvDHFR1 'recombinant technology' . Escherichia coli . pET-11d 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 $hvDHFR1 4.5 mM '[U-100% 13C; U-100% 15N]' $FOL 1.9 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 3.5 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 3.5 . M pH 8.25 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D C(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'dihydrofolate reductase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.12 0.01 1 2 1 1 MET HB2 H 2.16 0.01 1 3 1 1 MET HB3 H 2.16 0.01 1 4 1 1 MET HE H 2.24 0.01 1 5 1 1 MET HG2 H 2.33 0.01 1 6 1 1 MET HG3 H 2.33 0.01 1 7 1 1 MET C C 172.64 0.3 1 8 1 1 MET CA C 54.55 0.3 1 9 1 1 MET CB C 32.37 0.3 1 10 1 1 MET CE C 12.03 0.3 1 11 1 1 MET CG C 30.22 0.3 1 12 2 2 GLU H H 8.2 0.01 1 13 2 2 GLU HA H 4.88 0.01 1 14 2 2 GLU HB2 H 2.02 0.01 1 15 2 2 GLU HB3 H 2.02 0.01 1 16 2 2 GLU HG2 H 2.31 0.01 1 17 2 2 GLU HG3 H 2.31 0.01 1 18 2 2 GLU C C 174.19 0.3 1 19 2 2 GLU CA C 54.62 0.3 1 20 2 2 GLU CB C 31.53 0.3 1 21 2 2 GLU CG C 36.27 0.3 1 22 2 2 GLU N N 126.19 0.5 1 23 3 3 LEU H H 9.67 0.01 1 24 3 3 LEU HA H 5.12 0.01 1 25 3 3 LEU HB2 H 1.7 0.01 1 26 3 3 LEU HB3 H 1.7 0.01 1 27 3 3 LEU HD1 H 0.76 0.01 2 28 3 3 LEU HD2 H 0.99 0.01 2 29 3 3 LEU HG H 1.4 0.01 1 30 3 3 LEU C C 176.6 0.3 1 31 3 3 LEU CA C 53.37 0.3 1 32 3 3 LEU CB C 43.98 0.3 1 33 3 3 LEU CD1 C 23.57 0.3 1 34 3 3 LEU CD2 C 23.57 0.3 1 35 3 3 LEU CG C 24.92 0.3 1 36 3 3 LEU N N 125.46 0.5 1 37 4 4 VAL H H 8.46 0.01 1 38 4 4 VAL HA H 5.3 0.01 1 39 4 4 VAL HB H 2.06 0.01 1 40 4 4 VAL HG1 H 0.99 0.01 1 41 4 4 VAL C C 176.51 0.3 1 42 4 4 VAL CA C 59.76 0.3 1 43 4 4 VAL CB C 35.39 0.3 1 44 4 4 VAL CG1 C 21.22 0.3 1 45 4 4 VAL N N 125.6 0.5 1 46 5 5 SER H H 8.59 0.01 1 47 5 5 SER HA H 4.58 0.01 1 48 5 5 SER HB2 H 3.89 0.01 1 49 5 5 SER HB3 H 3.89 0.01 1 50 5 5 SER C C 173.01 0.3 1 51 5 5 SER CA C 56.69 0.3 1 52 5 5 SER CB C 65.28 0.3 1 53 5 5 SER N N 122.23 0.5 1 54 6 6 VAL H H 8.46 0.01 1 55 6 6 VAL HA H 4.01 0.01 1 56 6 6 VAL HB H 2.12 0.01 1 57 6 6 VAL HG1 H 0.99 0.01 1 58 6 6 VAL C C 172.79 0.3 1 59 6 6 VAL CA C 60.05 0.3 1 60 6 6 VAL N N 120.06 0.5 1 61 7 7 ALA H H 8.18 0.01 1 62 7 7 ALA C C 175.53 0.3 1 63 7 7 ALA N N 127.07 0.5 1 64 8 8 ALA H H 8.11 0.01 1 65 8 8 ALA C C 174.96 0.3 1 66 8 8 ALA N N 123.47 0.5 1 67 9 9 LEU H H 8.73 0.01 1 68 9 9 LEU HD1 H 0.66 0.01 2 69 9 9 LEU HD2 H 0.89 0.01 2 70 9 9 LEU C C 177.45 0.3 1 71 9 9 LEU N N 119.28 0.5 1 72 10 10 ALA H H 8.87 0.01 1 73 10 10 ALA N N 113.49 0.5 1 74 11 11 GLU HB2 H 1.79 0.01 1 75 11 11 GLU HB3 H 1.79 0.01 1 76 11 11 GLU C C 179.35 0.3 1 77 12 12 ASN H H 8.2 0.01 1 78 12 12 ASN HA H 4.97 0.01 1 79 12 12 ASN HB2 H 3.46 0.01 1 80 12 12 ASN HB3 H 3.46 0.01 1 81 12 12 ASN C C 174.39 0.3 1 82 12 12 ASN CA C 55.33 0.3 1 83 12 12 ASN CB C 33.03 0.3 1 84 12 12 ASN N N 119.27 0.5 1 85 13 13 ARG H H 8.19 0.01 1 86 13 13 ARG HB2 H 2.01 0.01 1 87 13 13 ARG HB3 H 2.01 0.01 1 88 13 13 ARG HD2 H 3.81 0.01 1 89 13 13 ARG HD3 H 3.81 0.01 1 90 13 13 ARG HG2 H 1.65 0.01 1 91 13 13 ARG HG3 H 1.65 0.01 1 92 13 13 ARG C C 174.29 0.3 1 93 13 13 ARG CA C 58.43 0.3 1 94 13 13 ARG CB C 27.14 0.3 1 95 13 13 ARG CD C 42.72 0.3 1 96 13 13 ARG CG C 22.15 0.3 1 97 13 13 ARG N N 108.72 0.5 1 98 14 14 VAL H H 6.91 0.01 1 99 14 14 VAL HB H 1.97 0.01 1 100 14 14 VAL HG1 H 0.91 0.01 1 101 14 14 VAL CA C 63.69 0.3 1 102 14 14 VAL CB C 32.98 0.3 1 103 14 14 VAL N N 119.47 0.5 1 104 16 16 GLY HA2 H 3.92 0.01 1 105 16 16 GLY HA3 H 3.92 0.01 1 106 16 16 GLY C C 171.74 0.3 1 107 16 16 GLY CA C 47.51 0.3 1 108 17 17 ARG H H 8.68 0.01 1 109 17 17 ARG HB2 H 2.22 0.01 2 110 17 17 ARG HB3 H 2.39 0.01 2 111 17 17 ARG HG2 H 1.68 0.01 2 112 17 17 ARG HG3 H 1.92 0.01 2 113 17 17 ARG CA C 55.08 0.3 1 114 17 17 ARG CB C 30.96 0.3 1 115 17 17 ARG N N 121.5 0.5 1 116 18 18 ASP C C 175.91 0.3 1 117 18 18 ASP CA C 53.45 0.3 1 118 18 18 ASP CB C 40.1 0.3 1 119 19 19 GLY H H 8.8 0.01 1 120 19 19 GLY HA2 H 3.65 0.01 2 121 19 19 GLY HA3 H 4.15 0.01 2 122 19 19 GLY C C 173.91 0.3 1 123 19 19 GLY CA C 44.98 0.3 1 124 19 19 GLY N N 105.13 0.5 1 125 20 20 GLU H H 7.74 0.01 1 126 20 20 GLU HB2 H 1.8 0.01 2 127 20 20 GLU HB3 H 1.98 0.01 2 128 20 20 GLU HG2 H 2.22 0.01 1 129 20 20 GLU HG3 H 2.22 0.01 1 130 20 20 GLU C C 175.62 0.3 1 131 20 20 GLU CA C 53.53 0.3 1 132 20 20 GLU CB C 31.6 0.3 1 133 20 20 GLU CG C 35.75 0.3 1 134 20 20 GLU N N 119.42 0.5 1 135 21 21 LEU H H 8.33 0.01 1 136 21 21 LEU HD1 H 0.71 0.01 2 137 21 21 LEU HD2 H 0.96 0.01 2 138 21 21 LEU HG H 1.31 0.01 1 139 21 21 LEU CA C 52.16 0.3 1 140 21 21 LEU CB C 40.81 0.3 1 141 21 21 LEU N N 123.71 0.5 1 142 22 22 PRO HA H 4.55 0.01 1 143 22 22 PRO HB2 H 2.21 0.01 1 144 22 22 PRO HB3 H 2.21 0.01 1 145 22 22 PRO HD2 H 3.84 0.01 1 146 22 22 PRO HD3 H 3.84 0.01 1 147 22 22 PRO HG2 H 2.18 0.01 1 148 22 22 PRO HG3 H 2.18 0.01 1 149 22 22 PRO CA C 65.19 0.3 1 150 22 22 PRO CB C 31.99 0.3 1 151 22 22 PRO CD C 50.98 0.3 1 152 22 22 PRO CG C 28.42 0.3 1 153 23 23 TRP H H 8.32 0.01 1 154 23 23 TRP HA H 4.6 0.01 1 155 23 23 TRP HB2 H 3.77 0.01 1 156 23 23 TRP HB3 H 3.77 0.01 1 157 23 23 TRP CA C 58.05 0.3 1 158 23 23 TRP N N 122.95 0.5 1 159 24 24 PRO HA H 4.4 0.01 1 160 24 24 PRO HB2 H 2.17 0.01 2 161 24 24 PRO HB3 H 2.46 0.01 2 162 24 24 PRO HD2 H 3.96 0.01 1 163 24 24 PRO HD3 H 3.96 0.01 1 164 24 24 PRO HG2 H 2.1 0.01 1 165 24 24 PRO HG3 H 2.1 0.01 1 166 24 24 PRO C C 176.33 0.3 1 167 24 24 PRO CA C 62.41 0.3 1 168 24 24 PRO CB C 31.38 0.3 1 169 24 24 PRO CD C 50.48 0.3 1 170 24 24 PRO CG C 25.31 0.3 1 171 25 25 SER H H 8.08 0.01 1 172 25 25 SER HA H 4.15 0.01 1 173 25 25 SER HB2 H 3.85 0.01 1 174 25 25 SER HB3 H 3.85 0.01 1 175 25 25 SER C C 173.25 0.3 1 176 25 25 SER CA C 59.41 0.3 1 177 25 25 SER CB C 63.67 0.3 1 178 25 25 SER N N 115.35 0.5 1 179 26 26 ILE H H 8.8 0.01 1 180 26 26 ILE HD1 H 0.84 0.01 1 181 26 26 ILE N N 126.23 0.5 1 182 27 27 PRO HA H 4.54 0.01 1 183 27 27 PRO HB2 H 2.05 0.01 2 184 27 27 PRO HB3 H 2.18 0.01 2 185 27 27 PRO HD2 H 3.93 0.01 1 186 27 27 PRO HD3 H 3.93 0.01 1 187 27 27 PRO HG2 H 1.97 0.01 1 188 27 27 PRO HG3 H 1.97 0.01 1 189 27 27 PRO C C 179.94 0.3 1 190 27 27 PRO CA C 65.78 0.3 1 191 27 27 PRO CB C 31.46 0.3 1 192 27 27 PRO CD C 50.56 0.3 1 193 27 27 PRO CG C 25.67 0.3 1 194 28 28 ALA H H 8.81 0.01 1 195 28 28 ALA HA H 4.28 0.01 1 196 28 28 ALA HB H 1.74 0.01 1 197 28 28 ALA C C 180.5 0.3 1 198 28 28 ALA CA C 54.81 0.3 1 199 28 28 ALA CB C 19.18 0.3 1 200 28 28 ALA N N 117.72 0.5 1 201 29 29 ASP H H 7.46 0.01 1 202 29 29 ASP HA H 4.25 0.01 1 203 29 29 ASP HB2 H 2.33 0.01 1 204 29 29 ASP HB3 H 2.33 0.01 1 205 29 29 ASP C C 177.11 0.3 1 206 29 29 ASP CA C 58.89 0.3 1 207 29 29 ASP CB C 40.93 0.3 1 208 29 29 ASP N N 118.76 0.5 1 209 30 30 LYS H H 7.48 0.01 1 210 30 30 LYS HA H 4.19 0.01 1 211 30 30 LYS HB2 H 1.75 0.01 2 212 30 30 LYS HB3 H 1.87 0.01 2 213 30 30 LYS HD2 H 1.25 0.01 2 214 30 30 LYS HD3 H 1.41 0.01 2 215 30 30 LYS HE2 H 3.02 0.01 1 216 30 30 LYS HE3 H 3.02 0.01 1 217 30 30 LYS HG2 H 1.54 0.01 1 218 30 30 LYS HG3 H 1.54 0.01 1 219 30 30 LYS C C 178.29 0.3 1 220 30 30 LYS CA C 58.94 0.3 1 221 30 30 LYS CB C 31.28 0.3 1 222 30 30 LYS CD C 26.11 0.3 1 223 30 30 LYS CE C 42.16 0.3 1 224 30 30 LYS CG C 25.75 0.3 1 225 30 30 LYS N N 119.14 0.5 1 226 31 31 LYS H H 7.96 0.01 1 227 31 31 LYS HA H 4.01 0.01 1 228 31 31 LYS HB2 H 1.83 0.01 1 229 31 31 LYS HB3 H 1.83 0.01 1 230 31 31 LYS HD2 H 1.25 0.01 2 231 31 31 LYS HD3 H 1.41 0.01 2 232 31 31 LYS HE2 H 3.02 0.01 1 233 31 31 LYS HE3 H 3.02 0.01 1 234 31 31 LYS HG2 H 1.04 0.01 2 235 31 31 LYS HG3 H 1.51 0.01 2 236 31 31 LYS C C 179.46 0.3 1 237 31 31 LYS CA C 58.96 0.3 1 238 31 31 LYS CB C 32.21 0.3 1 239 31 31 LYS CD C 26.11 0.3 1 240 31 31 LYS CE C 42.16 0.3 1 241 31 31 LYS CG C 24.81 0.3 1 242 31 31 LYS N N 115.84 0.5 1 243 32 32 GLN H H 7.57 0.01 1 244 32 32 GLN HA H 4.27 0.01 1 245 32 32 GLN HB2 H 2.09 0.01 2 246 32 32 GLN HB3 H 2.24 0.01 2 247 32 32 GLN HG2 H 2.55 0.01 1 248 32 32 GLN HG3 H 2.55 0.01 1 249 32 32 GLN C C 178.11 0.3 1 250 32 32 GLN CA C 57.96 0.3 1 251 32 32 GLN CB C 25.31 0.3 1 252 32 32 GLN CG C 35.75 0.3 1 253 32 32 GLN N N 118.1 0.5 1 254 33 33 TYR H H 8.28 0.01 1 255 33 33 TYR HA H 4.59 0.01 1 256 33 33 TYR HB2 H 2.13 0.01 1 257 33 33 TYR HB3 H 2.13 0.01 1 258 33 33 TYR C C 177.4 0.3 1 259 33 33 TYR CA C 60.07 0.3 1 260 33 33 TYR CB C 41.59 0.3 1 261 33 33 TYR N N 123.91 0.5 1 262 34 34 ARG H H 7.9 0.01 1 263 34 34 ARG HB2 H 1.77 0.01 2 264 34 34 ARG HB3 H 1.86 0.01 2 265 34 34 ARG HG2 H 1.48 0.01 1 266 34 34 ARG HG3 H 1.48 0.01 1 267 34 34 ARG C C 179.27 0.3 1 268 34 34 ARG CA C 52.15 0.3 1 269 34 34 ARG CB C 28.65 0.3 1 270 34 34 ARG N N 115.97 0.5 1 271 35 35 SER H H 7.65 0.01 1 272 35 35 SER HA H 4.19 0.01 1 273 35 35 SER HB2 H 3.96 0.01 1 274 35 35 SER HB3 H 3.96 0.01 1 275 35 35 SER C C 176.59 0.3 1 276 35 35 SER CA C 60.71 0.3 1 277 35 35 SER CB C 63.05 0.3 1 278 35 35 SER N N 111.79 0.5 1 279 36 36 ARG H H 7.92 0.01 1 280 36 36 ARG HB2 H 2.09 0.01 1 281 36 36 ARG HB3 H 2.09 0.01 1 282 36 36 ARG HG2 H 1.65 0.01 1 283 36 36 ARG HG3 H 1.65 0.01 1 284 36 36 ARG C C 177.74 0.3 1 285 36 36 ARG CA C 58.27 0.3 1 286 36 36 ARG CB C 29.85 0.3 1 287 36 36 ARG CD C 42.8 0.3 1 288 36 36 ARG CG C 26.53 0.3 1 289 36 36 ARG N N 121.31 0.5 1 290 37 37 VAL H H 6.69 0.01 1 291 37 37 VAL HA H 4.37 0.01 1 292 37 37 VAL HB H 1.83 0.01 1 293 37 37 VAL HG1 H 1.02 0.01 2 294 37 37 VAL HG2 H 1.12 0.01 2 295 37 37 VAL C C 175.71 0.3 1 296 37 37 VAL CA C 60.48 0.3 1 297 37 37 VAL CB C 33.84 0.3 1 298 37 37 VAL CG1 C 18.39 0.3 1 299 37 37 VAL CG2 C 18.39 0.3 1 300 37 37 VAL N N 107.71 0.5 1 301 38 38 ALA H H 6.63 0.01 1 302 38 38 ALA HA H 3.98 0.01 1 303 38 38 ALA HB H 1.42 0.01 1 304 38 38 ALA C C 178.13 0.3 1 305 38 38 ALA CA C 55.11 0.3 1 306 38 38 ALA CB C 19.75 0.3 1 307 38 38 ALA N N 118.8 0.5 1 308 39 39 ASP H H 8.55 0.01 1 309 39 39 ASP HA H 4.92 0.01 1 310 39 39 ASP HB2 H 2.4 0.01 2 311 39 39 ASP HB3 H 2.92 0.01 2 312 39 39 ASP C C 174.75 0.3 1 313 39 39 ASP CA C 53.58 0.3 1 314 39 39 ASP CB C 42.58 0.3 1 315 39 39 ASP N N 113.26 0.5 1 316 40 40 ASP H H 7.69 0.01 1 317 40 40 ASP HB2 H 2.33 0.01 1 318 40 40 ASP HB3 H 2.33 0.01 1 319 40 40 ASP CA C 53.68 0.3 1 320 40 40 ASP CB C 44.97 0.3 1 321 40 40 ASP N N 121.97 0.5 1 322 41 41 PRO HA H 4.87 0.01 1 323 41 41 PRO HB2 H 1.8 0.01 1 324 41 41 PRO HB3 H 1.8 0.01 1 325 41 41 PRO HD2 H 3.18 0.01 1 326 41 41 PRO HD3 H 3.18 0.01 1 327 41 41 PRO HG2 H 2.23 0.01 1 328 41 41 PRO HG3 H 2.23 0.01 1 329 41 41 PRO C C 175.54 0.3 1 330 41 41 PRO CA C 62.45 0.3 1 331 41 41 PRO CB C 31.52 0.3 1 332 41 41 PRO CD C 53.43 0.3 1 333 41 41 PRO CG C 25.55 0.3 1 334 42 42 VAL H H 8.34 0.01 1 335 42 42 VAL HA H 5.46 0.01 1 336 42 42 VAL HB H 2.08 0.01 1 337 42 42 VAL HG1 H 1.07 0.01 2 338 42 42 VAL HG2 H 1.46 0.01 2 339 42 42 VAL C C 174.04 0.3 1 340 42 42 VAL CA C 57.75 0.3 1 341 42 42 VAL CB C 34.26 0.3 1 342 42 42 VAL CG1 C 22.66 0.3 1 343 42 42 VAL CG2 C 22.66 0.3 1 344 42 42 VAL N N 114.3 0.5 1 345 43 43 VAL H H 9.45 0.01 1 346 43 43 VAL HA H 5.06 0.01 1 347 43 43 VAL HG1 H 0.5 0.01 2 348 43 43 VAL HG2 H 0.74 0.01 2 349 43 43 VAL C C 174.4 0.3 1 350 43 43 VAL CA C 60.15 0.3 1 351 43 43 VAL CB C 32.68 0.3 1 352 43 43 VAL CG1 C 21.81 0.3 1 353 43 43 VAL CG2 C 21.81 0.3 1 354 43 43 VAL N N 124.92 0.5 1 355 44 44 LEU H H 8.72 0.01 1 356 44 44 LEU HA H 4.58 0.01 1 357 44 44 LEU HB2 H 1.81 0.01 1 358 44 44 LEU HB3 H 1.81 0.01 1 359 44 44 LEU HD1 H 0.75 0.01 2 360 44 44 LEU HD2 H 1.15 0.01 2 361 44 44 LEU C C 175.52 0.3 1 362 44 44 LEU CA C 53.22 0.3 1 363 44 44 LEU CB C 43.8 0.3 1 364 44 44 LEU CD1 C 25.56 0.3 1 365 44 44 LEU CD2 C 25.56 0.3 1 366 44 44 LEU CG C 27.18 0.3 1 367 44 44 LEU N N 125.09 0.5 1 368 45 45 GLY H H 8.7 0.01 1 369 45 45 GLY HA2 H 4.5 0.01 1 370 45 45 GLY HA3 H 4.5 0.01 1 371 45 45 GLY C C 174.62 0.3 1 372 45 45 GLY CA C 44.65 0.3 1 373 45 45 GLY N N 107.09 0.5 1 374 46 46 ARG H H 8.46 0.01 1 375 46 46 ARG HB2 H 2.12 0.01 1 376 46 46 ARG HB3 H 2.12 0.01 1 377 46 46 ARG HD2 H 3.87 0.01 1 378 46 46 ARG HD3 H 3.87 0.01 1 379 46 46 ARG HG2 H 1.91 0.01 1 380 46 46 ARG HG3 H 1.91 0.01 1 381 46 46 ARG C C 177.98 0.3 1 382 46 46 ARG CA C 60.25 0.3 1 383 46 46 ARG CB C 29.93 0.3 1 384 46 46 ARG CD C 42.37 0.3 1 385 46 46 ARG CG C 24.64 0.3 1 386 46 46 ARG N N 120.16 0.5 1 387 47 47 THR H H 8.57 0.01 1 388 47 47 THR C C 177.11 0.3 1 389 47 47 THR CA C 66.57 0.3 1 390 47 47 THR CB C 67.73 0.3 1 391 47 47 THR N N 115.33 0.5 1 392 48 48 THR H H 7.93 0.01 1 393 48 48 THR HA H 4.32 0.01 1 394 48 48 THR HB H 4.44 0.01 1 395 48 48 THR HG2 H 1.12 0.01 1 396 48 48 THR C C 175.74 0.3 1 397 48 48 THR CA C 67.11 0.3 1 398 48 48 THR CB C 67.76 0.3 1 399 48 48 THR CG2 C 25.52 0.3 1 400 48 48 THR N N 122.22 0.5 1 401 49 49 PHE H H 8.54 0.01 1 402 49 49 PHE HA H 5.15 0.01 1 403 49 49 PHE HB2 H 2.75 0.01 2 404 49 49 PHE HB3 H 3.21 0.01 2 405 49 49 PHE C C 176.19 0.3 1 406 49 49 PHE CA C 62.1 0.3 1 407 49 49 PHE CB C 38.88 0.3 1 408 49 49 PHE N N 122.69 0.5 1 409 50 50 GLU H H 8.47 0.01 1 410 50 50 GLU HA H 3.72 0.01 1 411 50 50 GLU HB2 H 2.55 0.01 1 412 50 50 GLU HB3 H 2.55 0.01 1 413 50 50 GLU HG2 H 2.73 0.01 1 414 50 50 GLU HG3 H 2.73 0.01 1 415 50 50 GLU C C 179.78 0.3 1 416 50 50 GLU CA C 58.95 0.3 1 417 50 50 GLU CB C 28.78 0.3 1 418 50 50 GLU CG C 36.56 0.3 1 419 50 50 GLU N N 116.21 0.5 1 420 51 51 SER H H 7.88 0.01 1 421 51 51 SER HA H 4.38 0.01 1 422 51 51 SER HB2 H 4.05 0.01 1 423 51 51 SER HB3 H 4.05 0.01 1 424 51 51 SER C C 175.31 0.3 1 425 51 51 SER CA C 60.66 0.3 1 426 51 51 SER CB C 63.45 0.3 1 427 51 51 SER N N 114.17 0.5 1 428 52 52 MET H H 7.5 0.01 1 429 52 52 MET HB2 H 1.93 0.01 1 430 52 52 MET HB3 H 1.93 0.01 1 431 52 52 MET HE H 2.38 0.01 1 432 52 52 MET HG2 H 2.65 0.01 1 433 52 52 MET HG3 H 2.65 0.01 1 434 52 52 MET C C 176.25 0.3 1 435 52 52 MET CA C 55.47 0.3 1 436 52 52 MET CB C 33.26 0.3 1 437 52 52 MET CE C 17.42 0.3 1 438 52 52 MET CG C 32.61 0.3 1 439 52 52 MET N N 118.77 0.5 1 440 53 53 ARG H H 6.85 0.01 1 441 53 53 ARG HB2 H 1.61 0.01 1 442 53 53 ARG HB3 H 1.61 0.01 1 443 53 53 ARG HD2 H 3.08 0.01 1 444 53 53 ARG HD3 H 3.08 0.01 1 445 53 53 ARG HG2 H 1.41 0.01 1 446 53 53 ARG HG3 H 1.41 0.01 1 447 53 53 ARG C C 176.29 0.3 1 448 53 53 ARG CA C 58.74 0.3 1 449 53 53 ARG CB C 29.77 0.3 1 450 53 53 ARG CD C 43.19 0.3 1 451 53 53 ARG CG C 26.9 0.3 1 452 53 53 ARG N N 118.96 0.5 1 453 54 54 ASP H H 8.31 0.01 1 454 54 54 ASP HA H 4.5 0.01 1 455 54 54 ASP HB2 H 2.6 0.01 1 456 54 54 ASP HB3 H 2.6 0.01 1 457 54 54 ASP C C 175.72 0.3 1 458 54 54 ASP CA C 54.73 0.3 1 459 54 54 ASP CB C 40.35 0.3 1 460 54 54 ASP N N 116.73 0.5 1 461 55 55 ASP H H 8.01 0.01 1 462 55 55 ASP HA H 4.61 0.01 1 463 55 55 ASP HB2 H 2.47 0.01 1 464 55 55 ASP HB3 H 2.47 0.01 1 465 55 55 ASP C C 174.76 0.3 1 466 55 55 ASP CA C 53.16 0.3 1 467 55 55 ASP CB C 39.86 0.3 1 468 55 55 ASP N N 120.92 0.5 1 469 56 56 LEU H H 8.44 0.01 1 470 56 56 LEU HA H 4.23 0.01 1 471 56 56 LEU HB2 H 1.67 0.01 1 472 56 56 LEU HB3 H 1.67 0.01 1 473 56 56 LEU HD1 H 0.76 0.01 2 474 56 56 LEU HD2 H 0.99 0.01 2 475 56 56 LEU HG H 1.4 0.01 1 476 56 56 LEU CA C 53.41 0.3 1 477 56 56 LEU CB C 41.84 0.3 1 478 56 56 LEU N N 125.46 0.5 1 479 57 57 PRO HA H 4.41 0.01 1 480 57 57 PRO HB2 H 1.83 0.01 1 481 57 57 PRO HB3 H 1.83 0.01 1 482 57 57 PRO HD2 H 3.04 0.01 1 483 57 57 PRO HD3 H 3.04 0.01 1 484 57 57 PRO HG2 H 1.83 0.01 1 485 57 57 PRO HG3 H 1.83 0.01 1 486 57 57 PRO C C 175.87 0.3 1 487 57 57 PRO CA C 61.68 0.3 1 488 57 57 PRO CB C 32.89 0.3 1 489 57 57 PRO CD C 49.28 0.3 1 490 57 57 PRO CG C 27.42 0.3 1 491 58 58 GLY H H 7.34 0.01 1 492 58 58 GLY HA2 H 4.38 0.01 2 493 58 58 GLY HA3 H 4.76 0.01 2 494 58 58 GLY C C 174.72 0.3 1 495 58 58 GLY CA C 44.91 0.3 1 496 58 58 GLY N N 102.57 0.5 1 497 59 59 SER H H 8.28 0.01 1 498 59 59 SER HA H 4.84 0.01 1 499 59 59 SER HB2 H 3.49 0.01 1 500 59 59 SER HB3 H 3.49 0.01 1 501 59 59 SER C C 174.98 0.3 1 502 59 59 SER CA C 58.48 0.3 1 503 59 59 SER CB C 63.46 0.3 1 504 59 59 SER N N 113.26 0.5 1 505 60 60 ALA H H 7.64 0.01 1 506 60 60 ALA HA H 4.75 0.01 1 507 60 60 ALA HB H 1.39 0.01 1 508 60 60 ALA C C 175.4 0.3 1 509 60 60 ALA CA C 50.97 0.3 1 510 60 60 ALA CB C 22.35 0.3 1 511 60 60 ALA N N 122.48 0.5 1 512 61 61 GLN H H 8.68 0.01 1 513 61 61 GLN HA H 5.12 0.01 1 514 61 61 GLN HB2 H 2.11 0.01 1 515 61 61 GLN HB3 H 2.11 0.01 1 516 61 61 GLN HG2 H 2.35 0.01 1 517 61 61 GLN HG3 H 2.35 0.01 1 518 61 61 GLN C C 172.99 0.3 1 519 61 61 GLN CA C 55.41 0.3 1 520 61 61 GLN CB C 28.28 0.3 1 521 61 61 GLN CG C 33.88 0.3 1 522 61 61 GLN N N 118.49 0.5 1 523 62 62 ILE H H 9.77 0.01 1 524 62 62 ILE HA H 4.49 0.01 1 525 62 62 ILE HB H 1.89 0.01 1 526 62 62 ILE HD1 H 0.84 0.01 1 527 62 62 ILE HG12 H 1.6 0.01 1 528 62 62 ILE C C 173.33 0.3 1 529 62 62 ILE CA C 60.73 0.3 1 530 62 62 ILE CB C 37 0.3 1 531 62 62 ILE N N 127.74 0.5 1 532 63 63 VAL H H 8.8 0.01 1 533 63 63 VAL HA H 4.43 0.01 1 534 63 63 VAL HB H 2.69 0.01 1 535 63 63 VAL HG1 H 0.84 0.01 2 536 63 63 VAL C C 176.43 0.3 1 537 63 63 VAL CA C 60.37 0.3 1 538 63 63 VAL CB C 31.3 0.3 1 539 63 63 VAL CG1 C 20.84 0.3 1 540 63 63 VAL N N 126.15 0.5 1 541 64 64 MET H H 8.72 0.01 1 542 64 64 MET HA H 5.35 0.01 1 543 64 64 MET HB2 H 1.95 0.01 1 544 64 64 MET HB3 H 1.95 0.01 1 545 64 64 MET HG2 H 2.5 0.01 1 546 64 64 MET HG3 H 2.5 0.01 1 547 64 64 MET C C 176.05 0.3 1 548 64 64 MET CA C 52.03 0.3 1 549 64 64 MET CB C 28.08 0.3 1 550 64 64 MET CG C 31.07 0.3 1 551 64 64 MET N N 126.15 0.5 1 552 65 65 SER H H 8.57 0.01 1 553 65 65 SER HB2 H 3.94 0.01 1 554 65 65 SER HB3 H 3.94 0.01 1 555 65 65 SER CA C 57.23 0.3 1 556 65 65 SER CB C 64.04 0.3 1 557 65 65 SER N N 118.8 0.5 1 558 68 68 GLU HA H 4.02 0.01 1 559 68 68 GLU C C 175.66 0.3 1 560 68 68 GLU CA C 56.6 0.3 1 561 68 68 GLU CB C 29.24 0.3 1 562 68 68 GLU CG C 36.12 0.3 1 563 69 69 ARG H H 7.55 0.01 1 564 69 69 ARG HA H 4.36 0.01 1 565 69 69 ARG HB2 H 1.98 0.01 1 566 69 69 ARG HB3 H 1.98 0.01 1 567 69 69 ARG HD2 H 3.24 0.01 1 568 69 69 ARG HD3 H 3.24 0.01 1 569 69 69 ARG HG2 H 1.72 0.01 1 570 69 69 ARG HG3 H 1.72 0.01 1 571 69 69 ARG C C 176.7 0.3 1 572 69 69 ARG CA C 55.25 0.3 1 573 69 69 ARG CB C 31.39 0.3 1 574 69 69 ARG CD C 43.18 0.3 1 575 69 69 ARG CG C 27.29 0.3 1 576 69 69 ARG N N 121.3 0.5 1 577 70 70 SER H H 8.05 0.01 1 578 70 70 SER HA H 4.43 0.01 1 579 70 70 SER HB2 H 3.81 0.01 1 580 70 70 SER HB3 H 3.81 0.01 1 581 70 70 SER C C 173.45 0.3 1 582 70 70 SER CA C 57.48 0.3 1 583 70 70 SER CB C 64.45 0.3 1 584 70 70 SER N N 114.34 0.5 1 585 71 71 PHE H H 8.47 0.01 1 586 71 71 PHE HA H 5.23 0.01 1 587 71 71 PHE HB2 H 2.96 0.01 1 588 71 71 PHE HB3 H 2.96 0.01 1 589 71 71 PHE CA C 57.2 0.3 1 590 71 71 PHE CB C 40.97 0.3 1 591 71 71 PHE N N 121.17 0.5 1 592 72 72 SER HA H 4.53 0.01 1 593 72 72 SER HB2 H 4.06 0.01 1 594 72 72 SER HB3 H 4.06 0.01 1 595 72 72 SER C C 174.52 0.3 1 596 72 72 SER CA C 59.64 0.3 1 597 72 72 SER CB C 63.33 0.3 1 598 73 73 VAL H H 7.24 0.01 1 599 73 73 VAL HA H 4.1 0.01 1 600 73 73 VAL HB H 2.1 0.01 1 601 73 73 VAL HG1 H 0.88 0.01 2 602 73 73 VAL HG2 H 1.06 0.01 2 603 73 73 VAL CA C 61.17 0.3 1 604 73 73 VAL CB C 33.32 0.3 1 605 73 73 VAL CG1 C 19.5 0.3 1 606 73 73 VAL CG2 C 19.5 0.3 1 607 73 73 VAL N N 119.28 0.5 1 608 74 74 ASP HA H 4.49 0.01 1 609 74 74 ASP HB2 H 2.86 0.01 1 610 74 74 ASP HB3 H 2.86 0.01 1 611 74 74 ASP C C 176.95 0.3 1 612 74 74 ASP CA C 49.55 0.3 1 613 74 74 ASP CB C 40.76 0.3 1 614 75 75 THR H H 7.09 0.01 1 615 75 75 THR HA H 4.46 0.01 1 616 75 75 THR HB H 4.82 0.01 1 617 75 75 THR HG2 H 1.26 0.01 1 618 75 75 THR C C 172.61 0.3 1 619 75 75 THR CA C 61.31 0.3 1 620 75 75 THR CB C 68.77 0.3 1 621 75 75 THR CG2 C 22.01 0.3 1 622 75 75 THR N N 105.73 0.5 1 623 76 76 ALA H H 7.08 0.01 1 624 76 76 ALA HA H 5.36 0.01 1 625 76 76 ALA HB H 1.31 0.01 1 626 76 76 ALA C C 176.01 0.3 1 627 76 76 ALA CA C 50.24 0.3 1 628 76 76 ALA CB C 20.7 0.3 1 629 76 76 ALA N N 123.91 0.5 1 630 77 77 HIS H H 8.91 0.01 1 631 77 77 HIS HA H 4.79 0.01 1 632 77 77 HIS HB2 H 3.19 0.01 2 633 77 77 HIS HB3 H 3.23 0.01 2 634 77 77 HIS C C 174.87 0.3 1 635 77 77 HIS CA C 54.4 0.3 1 636 77 77 HIS CB C 34.03 0.3 1 637 77 77 HIS N N 120.27 0.5 1 638 78 78 ARG H H 8.94 0.01 1 639 78 78 ARG HA H 5.11 0.01 1 640 78 78 ARG HB2 H 1.48 0.01 2 641 78 78 ARG HB3 H 1.94 0.01 2 642 78 78 ARG HD2 H 3.07 0.01 1 643 78 78 ARG HD3 H 3.07 0.01 1 644 78 78 ARG HG2 H 1.69 0.01 1 645 78 78 ARG HG3 H 1.69 0.01 1 646 78 78 ARG C C 174.66 0.3 1 647 78 78 ARG CA C 55.79 0.3 1 648 78 78 ARG CB C 31.07 0.3 1 649 78 78 ARG CD C 43.5 0.3 1 650 78 78 ARG CG C 27.93 0.3 1 651 78 78 ARG N N 124.58 0.5 1 652 79 79 ALA H H 8.88 0.01 1 653 79 79 ALA HA H 4.75 0.01 1 654 79 79 ALA HB H 1.32 0.01 1 655 79 79 ALA C C 175.65 0.3 1 656 79 79 ALA CA C 50.3 0.3 1 657 79 79 ALA CB C 22.66 0.3 1 658 79 79 ALA N N 126.5 0.5 1 659 80 80 ALA H H 9.02 0.01 1 660 80 80 ALA HA H 4.61 0.01 1 661 80 80 ALA HB H 1.47 0.01 1 662 80 80 ALA C C 176.85 0.3 1 663 80 80 ALA CA C 51.32 0.3 1 664 80 80 ALA CB C 20.34 0.3 1 665 80 80 ALA N N 120.57 0.5 1 666 81 81 SER H H 7.44 0.01 1 667 81 81 SER HA H 4.29 0.01 1 668 81 81 SER HB2 H 3.93 0.01 1 669 81 81 SER HB3 H 3.93 0.01 1 670 81 81 SER C C 174.09 0.3 1 671 81 81 SER CA C 55.65 0.3 1 672 81 81 SER CB C 66.67 0.3 1 673 81 81 SER N N 109.3 0.5 1 674 82 82 VAL H H 8.8 0.01 1 675 82 82 VAL HA H 3.28 0.01 1 676 82 82 VAL HB H 1.61 0.01 1 677 82 82 VAL HG1 H 0.04 0.01 1 678 82 82 VAL C C 176.95 0.3 1 679 82 82 VAL CA C 66.31 0.3 1 680 82 82 VAL CB C 31.04 0.3 1 681 82 82 VAL N N 123.46 0.5 1 682 83 83 GLU H H 8.45 0.01 1 683 83 83 GLU HA H 3.8 0.01 1 684 83 83 GLU HB2 H 2.09 0.01 1 685 83 83 GLU HB3 H 2.09 0.01 1 686 83 83 GLU HG2 H 2.28 0.01 1 687 83 83 GLU HG3 H 2.28 0.01 1 688 83 83 GLU C C 178.87 0.3 1 689 83 83 GLU CA C 59.6 0.3 1 690 83 83 GLU CB C 28.58 0.3 1 691 83 83 GLU CG C 36.4 0.3 1 692 83 83 GLU N N 117.25 0.5 1 693 84 84 GLU H H 7.86 0.01 1 694 84 84 GLU HA H 4.23 0.01 1 695 84 84 GLU HB2 H 2.05 0.01 1 696 84 84 GLU HB3 H 2.05 0.01 1 697 84 84 GLU HG2 H 2.43 0.01 1 698 84 84 GLU HG3 H 2.43 0.01 1 699 84 84 GLU C C 178.13 0.3 1 700 84 84 GLU CA C 58.83 0.3 1 701 84 84 GLU CB C 29.84 0.3 1 702 84 84 GLU CG C 36.93 0.3 1 703 84 84 GLU N N 118.56 0.5 1 704 85 85 ALA H H 8.1 0.01 1 705 85 85 ALA HA H 3.96 0.01 1 706 85 85 ALA HB H 1.55 0.01 1 707 85 85 ALA C C 179.01 0.3 1 708 85 85 ALA CA C 55.4 0.3 1 709 85 85 ALA CB C 18.13 0.3 1 710 85 85 ALA N N 121.27 0.5 1 711 86 86 VAL H H 8.26 0.01 1 712 86 86 VAL HA H 3.43 0.01 1 713 86 86 VAL HB H 2.13 0.01 1 714 86 86 VAL HG1 H 0.93 0.01 1 715 86 86 VAL C C 177.61 0.3 1 716 86 86 VAL CA C 66.58 0.3 1 717 86 86 VAL CB C 30.95 0.3 1 718 86 86 VAL CG1 C 20.33 0.3 1 719 86 86 VAL N N 116.27 0.5 1 720 87 87 ASP H H 7.95 0.01 1 721 87 87 ASP HA H 4.48 0.01 1 722 87 87 ASP HB2 H 2.84 0.01 1 723 87 87 ASP HB3 H 2.84 0.01 1 724 87 87 ASP C C 180.15 0.3 1 725 87 87 ASP CA C 57.23 0.3 1 726 87 87 ASP CB C 40.4 0.3 1 727 87 87 ASP N N 120.44 0.5 1 728 88 88 ILE H H 8.59 0.01 1 729 88 88 ILE HA H 3.6 0.01 1 730 88 88 ILE HB H 1.74 0.01 1 731 88 88 ILE HD1 H 0.41 0.01 1 732 88 88 ILE HG12 H 0.99 0.01 1 733 88 88 ILE HG13 H 0.99 0.01 1 734 88 88 ILE HG2 H 0.45 0.01 1 735 88 88 ILE C C 179.27 0.3 1 736 88 88 ILE CA C 64.81 0.3 1 737 88 88 ILE CB C 37.46 0.3 1 738 88 88 ILE CD1 C 13.28 0.3 1 739 88 88 ILE CG1 C 28.64 0.3 1 740 88 88 ILE CG2 C 16.37 0.3 1 741 88 88 ILE N N 121.66 0.5 1 742 89 89 ALA H H 8.26 0.01 1 743 89 89 ALA HA H 3.7 0.01 1 744 89 89 ALA HB H 1.25 0.01 1 745 89 89 ALA C C 179 0.3 1 746 89 89 ALA CA C 55.76 0.3 1 747 89 89 ALA CB C 16.33 0.3 1 748 89 89 ALA N N 122.89 0.5 1 749 90 90 ALA H H 8.64 0.01 1 750 90 90 ALA HA H 4.27 0.01 1 751 90 90 ALA HB H 1.47 0.01 1 752 90 90 ALA C C 182.25 0.3 1 753 90 90 ALA CA C 54.7 0.3 1 754 90 90 ALA CB C 17.54 0.3 1 755 90 90 ALA N N 119.56 0.5 1 756 91 91 SER H H 8.22 0.01 1 757 91 91 SER HA H 4.38 0.01 1 758 91 91 SER HB2 H 4.05 0.01 1 759 91 91 SER HB3 H 4.05 0.01 1 760 91 91 SER C C 174.98 0.3 1 761 91 91 SER CA C 60.95 0.3 1 762 91 91 SER CB C 62.83 0.3 1 763 91 91 SER N N 118.25 0.5 1 764 92 92 LEU H H 7.37 0.01 1 765 92 92 LEU HA H 4.23 0.01 1 766 92 92 LEU HB2 H 1.67 0.01 1 767 92 92 LEU HB3 H 1.67 0.01 1 768 92 92 LEU HD1 H 0.68 0.01 2 769 92 92 LEU HD2 H 0.47 0.01 2 770 92 92 LEU HG H 1.69 0.01 1 771 92 92 LEU C C 176.54 0.3 1 772 92 92 LEU CA C 54.24 0.3 1 773 92 92 LEU CB C 40.17 0.3 1 774 92 92 LEU CD1 C 21.72 0.3 2 775 92 92 LEU CD2 C 25.13 0.3 2 776 92 92 LEU CG C 25.75 0.3 1 777 92 92 LEU N N 122.26 0.5 1 778 93 93 ASP H H 8.23 0.01 1 779 93 93 ASP HA H 4.39 0.01 1 780 93 93 ASP HB2 H 2.73 0.01 2 781 93 93 ASP HB3 H 3.06 0.01 2 782 93 93 ASP C C 174.96 0.3 1 783 93 93 ASP CA C 54.91 0.3 1 784 93 93 ASP CB C 38.84 0.3 1 785 93 93 ASP N N 117.58 0.5 1 786 94 94 ALA H H 7.36 0.01 1 787 94 94 ALA HA H 4.53 0.01 1 788 94 94 ALA HB H 1.27 0.01 1 789 94 94 ALA C C 177.57 0.3 1 790 94 94 ALA CA C 51.93 0.3 1 791 94 94 ALA CB C 20.34 0.3 1 792 94 94 ALA N N 119.57 0.5 1 793 95 95 GLU H H 8.93 0.01 1 794 95 95 GLU HA H 4.45 0.01 1 795 95 95 GLU HB2 H 1.98 0.01 1 796 95 95 GLU HB3 H 1.98 0.01 1 797 95 95 GLU HG2 H 2.34 0.01 1 798 95 95 GLU HG3 H 2.34 0.01 1 799 95 95 GLU C C 176.7 0.3 1 800 95 95 GLU CA C 56.74 0.3 1 801 95 95 GLU CB C 30.48 0.3 1 802 95 95 GLU CG C 36.43 0.3 1 803 95 95 GLU N N 119.52 0.5 1 804 96 96 THR H H 7.51 0.01 1 805 96 96 THR HA H 5.17 0.01 1 806 96 96 THR HB H 3.32 0.01 1 807 96 96 THR HG2 H 0.42 0.01 1 808 96 96 THR C C 171.76 0.3 1 809 96 96 THR CA C 61.32 0.3 1 810 96 96 THR CB C 72.26 0.3 1 811 96 96 THR CG2 C 22.43 0.3 1 812 96 96 THR N N 118 0.5 1 813 97 97 ALA H H 8.23 0.01 1 814 97 97 ALA HA H 4.89 0.01 1 815 97 97 ALA HB H 0.92 0.01 1 816 97 97 ALA C C 175.18 0.3 1 817 97 97 ALA CA C 49.94 0.3 1 818 97 97 ALA CB C 19.75 0.3 1 819 97 97 ALA N N 123.18 0.5 1 820 98 98 TYR H H 8.37 0.01 1 821 98 98 TYR HA H 5.05 0.01 1 822 98 98 TYR HB2 H 2.71 0.01 1 823 98 98 TYR HB3 H 2.71 0.01 1 824 98 98 TYR C C 175.18 0.3 1 825 98 98 TYR CA C 56.57 0.3 1 826 98 98 TYR CB C 40.62 0.3 1 827 98 98 TYR N N 119.99 0.5 1 828 99 99 VAL H H 9.65 0.01 1 829 99 99 VAL HA H 3.73 0.01 1 830 99 99 VAL HB H 2 0.01 1 831 99 99 VAL HG1 H 0.24 0.01 2 832 99 99 VAL HG2 H 0.68 0.01 2 833 99 99 VAL C C 177.26 0.3 1 834 99 99 VAL CA C 61.55 0.3 1 835 99 99 VAL CB C 32.2 0.3 1 836 99 99 VAL CG1 C 21.79 0.3 1 837 99 99 VAL CG2 C 21.79 0.3 1 838 99 99 VAL N N 125.36 0.5 1 839 100 100 ILE H H 8.51 0.01 1 840 100 100 ILE HA H 4.15 0.01 1 841 100 100 ILE HB H 2.52 0.01 1 842 100 100 ILE HD1 H 0.74 0.01 1 843 100 100 ILE HG12 H 1.44 0.01 1 844 100 100 ILE HG13 H 1.44 0.01 1 845 100 100 ILE HG2 H 1.11 0.01 1 846 100 100 ILE C C 174.54 0.3 1 847 100 100 ILE CA C 61.46 0.3 1 848 100 100 ILE CB C 38.04 0.3 1 849 100 100 ILE CD1 C 12.28 0.3 1 850 100 100 ILE CG1 C 21.83 0.3 1 851 100 100 ILE CG2 C 14.46 0.3 1 852 100 100 ILE N N 117.15 0.5 1 853 101 101 GLY H H 5.91 0.01 1 854 101 101 GLY HA2 H 4.24 0.01 1 855 101 101 GLY HA3 H 4.24 0.01 1 856 101 101 GLY C C 174.8 0.3 1 857 101 101 GLY CA C 41.78 0.3 1 858 101 101 GLY N N 104.31 0.5 1 859 102 102 GLY H H 7.79 0.01 1 860 102 102 GLY HA2 H 4.03 0.01 1 861 102 102 GLY HA3 H 4.03 0.01 1 862 102 102 GLY C C 173.84 0.3 1 863 102 102 GLY CA C 45.67 0.3 1 864 102 102 GLY N N 108.45 0.5 1 865 103 103 ALA H H 8.98 0.01 1 866 103 103 ALA HA H 3.89 0.01 1 867 103 103 ALA HB H 1.6 0.01 1 868 103 103 ALA C C 178.43 0.3 1 869 103 103 ALA CA C 56.12 0.3 1 870 103 103 ALA CB C 18.25 0.3 1 871 103 103 ALA N N 125.07 0.5 1 872 104 104 ALA H H 8.6 0.01 1 873 104 104 ALA HA H 4.43 0.01 1 874 104 104 ALA HB H 1.54 0.01 1 875 104 104 ALA C C 180.11 0.3 1 876 104 104 ALA CA C 54.2 0.3 1 877 104 104 ALA CB C 18.44 0.3 1 878 104 104 ALA N N 117.5 0.5 1 879 105 105 ILE H H 7.37 0.01 1 880 105 105 ILE HA H 4.21 0.01 1 881 105 105 ILE HB H 1.99 0.01 1 882 105 105 ILE HD1 H 0.77 0.01 1 883 105 105 ILE HG12 H 1.34 0.01 1 884 105 105 ILE HG13 H 1.34 0.01 1 885 105 105 ILE C C 179 0.3 1 886 105 105 ILE CA C 61.41 0.3 1 887 105 105 ILE CB C 34.71 0.3 1 888 105 105 ILE CG1 C 25.2 0.3 1 889 105 105 ILE N N 119.8 0.5 1 890 106 106 TYR H H 8.63 0.01 1 891 106 106 TYR HA H 4.43 0.01 1 892 106 106 TYR HB2 H 2.65 0.01 1 893 106 106 TYR HB3 H 2.65 0.01 1 894 106 106 TYR C C 179.34 0.3 1 895 106 106 TYR CA C 60.4 0.3 1 896 106 106 TYR CB C 37.34 0.3 1 897 106 106 TYR N N 119.28 0.5 1 898 107 107 ALA H H 8.18 0.01 1 899 107 107 ALA HA H 4.26 0.01 1 900 107 107 ALA HB H 1.55 0.01 1 901 107 107 ALA C C 179.44 0.3 1 902 107 107 ALA CA C 55.18 0.3 1 903 107 107 ALA CB C 17.71 0.3 1 904 107 107 ALA N N 119.17 0.5 1 905 108 108 LEU H H 7.7 0.01 1 906 108 108 LEU HA H 4.13 0.01 1 907 108 108 LEU HB2 H 1.79 0.01 1 908 108 108 LEU HB3 H 1.79 0.01 1 909 108 108 LEU HD1 H 0.79 0.01 2 910 108 108 LEU HD2 H 0.93 0.01 2 911 108 108 LEU HG H 1.31 0.01 1 912 108 108 LEU C C 178.22 0.3 1 913 108 108 LEU CA C 57.1 0.3 1 914 108 108 LEU CB C 42.62 0.3 1 915 108 108 LEU CD1 C 22.41 0.3 1 916 108 108 LEU CD2 C 22.41 0.3 1 917 108 108 LEU CG C 25.31 0.3 1 918 108 108 LEU N N 118.65 0.5 1 919 109 109 PHE H H 7.99 0.01 1 920 109 109 PHE HA H 5.18 0.01 1 921 109 109 PHE HB2 H 3.11 0.01 1 922 109 109 PHE HB3 H 3.11 0.01 1 923 109 109 PHE C C 176.99 0.3 1 924 109 109 PHE CA C 61.04 0.3 1 925 109 109 PHE CB C 40.67 0.3 1 926 109 109 PHE N N 111.23 0.5 1 927 110 110 GLN H H 8.1 0.01 1 928 110 110 GLN HA H 4.15 0.01 1 929 110 110 GLN HB2 H 2.1 0.01 1 930 110 110 GLN HB3 H 2.1 0.01 1 931 110 110 GLN HG2 H 2.33 0.01 1 932 110 110 GLN HG3 H 2.33 0.01 1 933 110 110 GLN CA C 60.19 0.3 1 934 110 110 GLN CB C 24.39 0.3 1 935 110 110 GLN CG C 30.13 0.3 1 936 110 110 GLN N N 121.96 0.5 1 937 111 111 PRO HA H 4.21 0.01 1 938 111 111 PRO HB2 H 1.93 0.01 1 939 111 111 PRO HB3 H 1.93 0.01 1 940 111 111 PRO HD2 H 3.34 0.01 1 941 111 111 PRO HD3 H 3.34 0.01 1 942 111 111 PRO HG2 H 1.97 0.01 1 943 111 111 PRO HG3 H 1.97 0.01 1 944 111 111 PRO C C 176.7 0.3 1 945 111 111 PRO CA C 65.06 0.3 1 946 111 111 PRO CB C 30.93 0.3 1 947 111 111 PRO CD C 54.07 0.3 1 948 111 111 PRO CG C 26.4 0.3 1 949 112 112 HIS H H 8.26 0.01 1 950 112 112 HIS HA H 4.64 0.01 1 951 112 112 HIS HB2 H 3.01 0.01 2 952 112 112 HIS HB3 H 3.34 0.01 2 953 112 112 HIS C C 175.56 0.3 1 954 112 112 HIS CA C 55.12 0.3 1 955 112 112 HIS CB C 31.69 0.3 1 956 112 112 HIS N N 114.84 0.5 1 957 113 113 LEU H H 7.39 0.01 1 958 113 113 LEU HD1 H 0.97 0.01 1 959 113 113 LEU HD2 H 0.97 0.01 1 960 113 113 LEU C C 177.15 0.3 1 961 113 113 LEU CA C 55.6 0.3 1 962 113 113 LEU CB C 43.7 0.3 1 963 113 113 LEU CG C 25.85 0.3 1 964 113 113 LEU N N 116.35 0.5 1 965 114 114 ASP H H 9.63 0.01 1 966 114 114 ASP HA H 4.93 0.01 1 967 114 114 ASP HB2 H 2.66 0.01 2 968 114 114 ASP HB3 H 2.99 0.01 2 969 114 114 ASP C C 176.38 0.3 1 970 114 114 ASP CA C 56.17 0.3 1 971 114 114 ASP CB C 44.28 0.3 1 972 114 114 ASP N N 117.64 0.5 1 973 115 115 ARG H H 8.13 0.01 1 974 115 115 ARG HA H 4.8 0.01 1 975 115 115 ARG HB2 H 2.07 0.01 1 976 115 115 ARG HB3 H 2.07 0.01 1 977 115 115 ARG HD2 H 3.37 0.01 1 978 115 115 ARG HD3 H 3.37 0.01 1 979 115 115 ARG HG2 H 1.78 0.01 2 980 115 115 ARG HG3 H 1.87 0.01 2 981 115 115 ARG C C 174.1 0.3 1 982 115 115 ARG CA C 55.11 0.3 1 983 115 115 ARG CB C 36.31 0.3 1 984 115 115 ARG CD C 43.14 0.3 1 985 115 115 ARG CG C 28.68 0.3 1 986 115 115 ARG N N 116.5 0.5 1 987 116 116 MET H H 8.67 0.01 1 988 116 116 MET HA H 5.08 0.01 1 989 116 116 MET HB2 H 2.08 0.01 2 990 116 116 MET HB3 H 2.34 0.01 2 991 116 116 MET HG2 H 2.65 0.01 1 992 116 116 MET HG3 H 2.65 0.01 1 993 116 116 MET C C 174.67 0.3 1 994 116 116 MET CA C 55.06 0.3 1 995 116 116 MET CB C 36.78 0.3 1 996 116 116 MET CE C 19.33 0.3 1 997 116 116 MET CG C 30.36 0.3 1 998 116 116 MET N N 118.66 0.5 1 999 117 117 VAL H H 9.27 0.01 1 1000 117 117 VAL HA H 4.82 0.01 1 1001 117 117 VAL HB H 2.44 0.01 1 1002 117 117 VAL HG1 H 0.91 0.01 1 1003 117 117 VAL C C 175.09 0.3 1 1004 117 117 VAL CA C 62.13 0.3 1 1005 117 117 VAL CB C 30.78 0.3 1 1006 117 117 VAL CG1 C 21.88 0.3 1 1007 117 117 VAL N N 126.02 0.5 1 1008 118 118 LEU H H 9.09 0.01 1 1009 118 118 LEU HA H 4.61 0.01 1 1010 118 118 LEU HD1 H 0.91 0.01 2 1011 118 118 LEU HD2 H 1.19 0.01 2 1012 118 118 LEU C C 176.45 0.3 1 1013 118 118 LEU CA C 51.95 0.3 1 1014 118 118 LEU CB C 43.92 0.3 1 1015 118 118 LEU CG C 25.49 0.3 1 1016 118 118 LEU N N 125.11 0.5 1 1017 119 119 SER H H 9.48 0.01 1 1018 119 119 SER C C 172.74 0.3 1 1019 119 119 SER CA C 57.23 0.3 1 1020 119 119 SER CB C 61.57 0.3 1 1021 119 119 SER N N 122.15 0.5 1 1022 120 120 ARG H H 9.74 0.01 1 1023 120 120 ARG C C 175.67 0.3 1 1024 120 120 ARG CA C 52.08 0.3 1 1025 120 120 ARG CD C 39.56 0.3 1 1026 120 120 ARG CG C 26.1 0.3 1 1027 120 120 ARG N N 124.07 0.5 1 1028 121 121 VAL H H 8.6 0.01 1 1029 121 121 VAL HA H 4.93 0.01 1 1030 121 121 VAL HB H 2.07 0.01 1 1031 121 121 VAL HG1 H 0.92 0.01 1 1032 121 121 VAL CA C 59.59 0.3 1 1033 121 121 VAL CB C 34.82 0.3 1 1034 121 121 VAL CG1 C 19.94 0.3 1 1035 121 121 VAL N N 131.64 0.5 1 1036 122 122 PRO HA H 4.53 0.01 1 1037 122 122 PRO HB2 H 2.22 0.01 1 1038 122 122 PRO HB3 H 2.22 0.01 1 1039 122 122 PRO HD2 H 3.89 0.01 1 1040 122 122 PRO HD3 H 3.89 0.01 1 1041 122 122 PRO HG2 H 2.02 0.01 1 1042 122 122 PRO HG3 H 2.02 0.01 1 1043 122 122 PRO C C 177.02 0.3 1 1044 122 122 PRO CA C 62.84 0.3 1 1045 122 122 PRO CB C 31.69 0.3 1 1046 122 122 PRO CD C 51.38 0.3 1 1047 122 122 PRO CG C 25.47 0.3 1 1048 123 123 GLY H H 8.62 0.01 1 1049 123 123 GLY HA2 H 3.69 0.01 2 1050 123 123 GLY HA3 H 4.28 0.01 2 1051 123 123 GLY C C 172.09 0.3 1 1052 123 123 GLY CA C 43.78 0.3 1 1053 123 123 GLY N N 109.11 0.5 1 1054 124 124 GLU H H 7.8 0.01 1 1055 124 124 GLU HA H 4.5 0.01 1 1056 124 124 GLU HB2 H 1.8 0.01 1 1057 124 124 GLU HB3 H 1.8 0.01 1 1058 124 124 GLU HG2 H 2.26 0.01 1 1059 124 124 GLU HG3 H 2.26 0.01 1 1060 124 124 GLU CA C 55.03 0.3 1 1061 124 124 GLU CB C 30.54 0.3 1 1062 124 124 GLU CG C 36.37 0.3 1 1063 124 124 GLU N N 117.55 0.5 1 1064 125 125 TYR HA H 3.69 0.01 1 1065 125 125 TYR HB2 H 2.5 0.01 2 1066 125 125 TYR HB3 H 3.08 0.01 2 1067 125 125 TYR C C 175.05 0.3 1 1068 125 125 TYR CA C 60.89 0.3 1 1069 125 125 TYR CB C 42.44 0.3 1 1070 126 126 GLU H H 8.72 0.01 1 1071 126 126 GLU HA H 4.88 0.01 1 1072 126 126 GLU HB2 H 2.06 0.01 1 1073 126 126 GLU HB3 H 2.06 0.01 1 1074 126 126 GLU HG2 H 2.34 0.01 1 1075 126 126 GLU HG3 H 2.34 0.01 1 1076 126 126 GLU C C 176.14 0.3 1 1077 126 126 GLU CA C 55.86 0.3 1 1078 126 126 GLU CB C 29.86 0.3 1 1079 126 126 GLU CG C 36.27 0.3 1 1080 126 126 GLU N N 122.47 0.5 1 1081 127 127 GLY H H 8.14 0.01 1 1082 127 127 GLY HA2 H 4.04 0.01 1 1083 127 127 GLY HA3 H 4.04 0.01 1 1084 127 127 GLY C C 171.65 0.3 1 1085 127 127 GLY CA C 45.37 0.3 1 1086 127 127 GLY N N 108.36 0.5 1 1087 128 128 ASP H H 8.55 0.01 1 1088 128 128 ASP HA H 3.99 0.01 1 1089 128 128 ASP HB2 H 3.01 0.01 1 1090 128 128 ASP HB3 H 3.01 0.01 1 1091 128 128 ASP C C 175.74 0.3 1 1092 128 128 ASP CA C 53.27 0.3 1 1093 128 128 ASP CB C 42.53 0.3 1 1094 128 128 ASP N N 115.58 0.5 1 1095 129 129 THR H H 7.54 0.01 1 1096 129 129 THR HA H 5.09 0.01 1 1097 129 129 THR HB H 3.98 0.01 1 1098 129 129 THR HG2 H 1.24 0.01 1 1099 129 129 THR C C 173.53 0.3 1 1100 129 129 THR CA C 60.37 0.3 1 1101 129 129 THR CB C 71.39 0.3 1 1102 129 129 THR CG2 C 21.79 0.3 1 1103 129 129 THR N N 113.09 0.5 1 1104 130 130 TYR H H 8.7 0.01 1 1105 130 130 TYR HA H 4.79 0.01 1 1106 130 130 TYR HB2 H 2.59 0.01 2 1107 130 130 TYR HB3 H 2.91 0.01 2 1108 130 130 TYR C C 174.87 0.3 1 1109 130 130 TYR CA C 57.05 0.3 1 1110 130 130 TYR CB C 41.84 0.3 1 1111 130 130 TYR N N 122.46 0.5 1 1112 131 131 TYR H H 8.91 0.01 1 1113 131 131 TYR HA H 4.6 0.01 1 1114 131 131 TYR HB2 H 2.81 0.01 1 1115 131 131 TYR HB3 H 2.81 0.01 1 1116 131 131 TYR CA C 57.16 0.3 1 1117 131 131 TYR CB C 40.09 0.3 1 1118 131 131 TYR N N 124.84 0.5 1 1119 132 132 PRO HA H 4.9 0.01 1 1120 132 132 PRO HB2 H 1.99 0.01 1 1121 132 132 PRO HB3 H 1.99 0.01 1 1122 132 132 PRO HD2 H 4.35 0.01 1 1123 132 132 PRO HD3 H 4.35 0.01 1 1124 132 132 PRO HG2 H 1.62 0.01 1 1125 132 132 PRO HG3 H 1.62 0.01 1 1126 132 132 PRO C C 174.12 0.3 1 1127 132 132 PRO CA C 62.78 0.3 1 1128 132 132 PRO CB C 31.64 0.3 1 1129 132 132 PRO CD C 50.45 0.3 1 1130 132 132 PRO CG C 28.84 0.3 1 1131 133 133 GLU H H 7.87 0.01 1 1132 133 133 GLU HA H 3.76 0.01 1 1133 133 133 GLU HB2 H 1.66 0.01 1 1134 133 133 GLU HB3 H 1.66 0.01 1 1135 133 133 GLU HG2 H 1.95 0.01 1 1136 133 133 GLU HG3 H 1.95 0.01 1 1137 133 133 GLU C C 175.61 0.3 1 1138 133 133 GLU CA C 56.57 0.3 1 1139 133 133 GLU CB C 29.84 0.3 1 1140 133 133 GLU CG C 36.24 0.3 1 1141 133 133 GLU N N 118.59 0.5 1 1142 134 134 TRP H H 7.14 0.01 1 1143 134 134 TRP HA H 4.13 0.01 1 1144 134 134 TRP HB2 H 2.71 0.01 2 1145 134 134 TRP HB3 H 2.85 0.01 2 1146 134 134 TRP C C 174.33 0.3 1 1147 134 134 TRP CA C 55.42 0.3 1 1148 134 134 TRP CB C 30.28 0.3 1 1149 134 134 TRP N N 121.54 0.5 1 1150 135 135 ASP H H 8.96 0.01 1 1151 135 135 ASP HA H 4.51 0.01 1 1152 135 135 ASP HB2 H 2.7 0.01 2 1153 135 135 ASP HB3 H 3.06 0.01 2 1154 135 135 ASP C C 177.61 0.3 1 1155 135 135 ASP CA C 53.36 0.3 1 1156 135 135 ASP CB C 41.71 0.3 1 1157 135 135 ASP N N 122.52 0.5 1 1158 136 136 ALA H H 8.8 0.01 1 1159 136 136 ALA HA H 4.36 0.01 1 1160 136 136 ALA HB H 1.62 0.01 1 1161 136 136 ALA C C 178.54 0.3 1 1162 136 136 ALA CA C 54.68 0.3 1 1163 136 136 ALA CB C 18.66 0.3 1 1164 136 136 ALA N N 130.25 0.5 1 1165 137 137 ALA H H 8.6 0.01 1 1166 137 137 ALA HA H 4.42 0.01 1 1167 137 137 ALA HB H 1.54 0.01 1 1168 137 137 ALA C C 179.46 0.3 1 1169 137 137 ALA CA C 53.6 0.3 1 1170 137 137 ALA CB C 18.93 0.3 1 1171 137 137 ALA N N 117.5 0.5 1 1172 138 138 GLU H H 7.92 0.01 1 1173 138 138 GLU HA H 4.49 0.01 1 1174 138 138 GLU HB2 H 2.11 0.01 1 1175 138 138 GLU HB3 H 2.11 0.01 1 1176 138 138 GLU HG2 H 2.32 0.01 1 1177 138 138 GLU HG3 H 2.32 0.01 1 1178 138 138 GLU C C 175.28 0.3 1 1179 138 138 GLU CA C 55.8 0.3 1 1180 138 138 GLU CB C 31.48 0.3 1 1181 138 138 GLU CG C 36.17 0.3 1 1182 138 138 GLU N N 114.7 0.5 1 1183 139 139 TRP H H 7.43 0.01 1 1184 139 139 TRP HA H 5.17 0.01 1 1185 139 139 TRP HB2 H 2.84 0.01 2 1186 139 139 TRP HB3 H 3.37 0.01 2 1187 139 139 TRP C C 174.58 0.3 1 1188 139 139 TRP CA C 56.49 0.3 1 1189 139 139 TRP CB C 34.38 0.3 1 1190 139 139 TRP N N 119 0.5 1 1191 140 140 GLU H H 9.64 0.01 1 1192 140 140 GLU HA H 5.07 0.01 1 1193 140 140 GLU HB2 H 2.03 0.01 1 1194 140 140 GLU HB3 H 2.03 0.01 1 1195 140 140 GLU HG2 H 2.22 0.01 1 1196 140 140 GLU HG3 H 2.22 0.01 1 1197 140 140 GLU C C 174.94 0.3 1 1198 140 140 GLU CA C 54.01 0.3 1 1199 140 140 GLU CB C 32.74 0.3 1 1200 140 140 GLU CG C 35.79 0.3 1 1201 140 140 GLU N N 119.93 0.5 1 1202 141 141 LEU H H 8.63 0.01 1 1203 141 141 LEU HA H 4.8 0.01 1 1204 141 141 LEU HB2 H 2.24 0.01 1 1205 141 141 LEU HB3 H 2.24 0.01 1 1206 141 141 LEU HD1 H 0.66 0.01 2 1207 141 141 LEU HD2 H 0.12 0.01 2 1208 141 141 LEU HG H 1.38 0.01 1 1209 141 141 LEU C C 175.31 0.3 1 1210 141 141 LEU CA C 54.08 0.3 1 1211 141 141 LEU CB C 39.72 0.3 1 1212 141 141 LEU CD1 C 23.93 0.3 2 1213 141 141 LEU CD2 C 22.44 0.3 2 1214 141 141 LEU CG C 25.49 0.3 1 1215 141 141 LEU N N 127.96 0.5 1 1216 142 142 ASP H H 9.13 0.01 1 1217 142 142 ASP HA H 4.03 0.01 1 1218 142 142 ASP HB2 H 2.47 0.01 1 1219 142 142 ASP HB3 H 2.47 0.01 1 1220 142 142 ASP C C 175.89 0.3 1 1221 142 142 ASP CA C 55.4 0.3 1 1222 142 142 ASP CB C 44.36 0.3 1 1223 142 142 ASP N N 131.59 0.5 1 1224 143 143 ALA H H 7.53 0.01 1 1225 143 143 ALA HA H 4.49 0.01 1 1226 143 143 ALA HB H 1.32 0.01 1 1227 143 143 ALA C C 174.84 0.3 1 1228 143 143 ALA CA C 52.01 0.3 1 1229 143 143 ALA CB C 22.19 0.3 1 1230 143 143 ALA N N 116.83 0.5 1 1231 144 144 GLU H H 8.26 0.01 1 1232 144 144 GLU HA H 5.3 0.01 1 1233 144 144 GLU HB2 H 2.24 0.01 1 1234 144 144 GLU HB3 H 2.24 0.01 1 1235 144 144 GLU HG2 H 1.98 0.01 1 1236 144 144 GLU HG3 H 1.98 0.01 1 1237 144 144 GLU C C 175.15 0.3 1 1238 144 144 GLU CA C 55.18 0.3 1 1239 144 144 GLU CB C 33.09 0.3 1 1240 144 144 GLU CG C 37.9 0.3 1 1241 144 144 GLU N N 120.7 0.5 1 1242 145 145 THR H H 8.87 0.01 1 1243 145 145 THR HA H 5.14 0.01 1 1244 145 145 THR HB H 3.93 0.01 1 1245 145 145 THR HG2 H 1.18 0.01 1 1246 145 145 THR C C 173.33 0.3 1 1247 145 145 THR CA C 60.87 0.3 1 1248 145 145 THR CB C 71.41 0.3 1 1249 145 145 THR CG2 C 18.06 0.3 1 1250 145 145 THR N N 119.8 0.5 1 1251 146 146 ASP H H 8.77 0.01 1 1252 146 146 ASP HA H 4.77 0.01 1 1253 146 146 ASP HB2 H 2.83 0.01 2 1254 146 146 ASP HB3 H 2.85 0.01 2 1255 146 146 ASP C C 174.48 0.3 1 1256 146 146 ASP CA C 55 0.3 1 1257 146 146 ASP CB C 41.17 0.3 1 1258 146 146 ASP N N 126.35 0.5 1 1259 147 147 HIS H H 7.95 0.01 1 1260 147 147 HIS HA H 4.59 0.01 1 1261 147 147 HIS HB2 H 3.75 0.01 1 1262 147 147 HIS HB3 H 3.75 0.01 1 1263 147 147 HIS C C 177.52 0.3 1 1264 147 147 HIS CA C 54.62 0.3 1 1265 147 147 HIS CB C 32.63 0.3 1 1266 147 147 HIS N N 123.12 0.5 1 1267 148 148 GLU H H 8.59 0.01 1 1268 148 148 GLU HA H 4.24 0.01 1 1269 148 148 GLU HB2 H 2.09 0.01 1 1270 148 148 GLU HB3 H 2.09 0.01 1 1271 148 148 GLU HG2 H 2.28 0.01 2 1272 148 148 GLU HG3 H 2.33 0.01 2 1273 148 148 GLU C C 176.16 0.3 1 1274 148 148 GLU CA C 57.72 0.3 1 1275 148 148 GLU CB C 27.82 0.3 1 1276 148 148 GLU CG C 36.04 0.3 1 1277 148 148 GLU N N 122.9 0.5 1 1278 149 149 GLY H H 8.55 0.01 1 1279 149 149 GLY HA2 H 3.88 0.01 2 1280 149 149 GLY HA3 H 4.33 0.01 2 1281 149 149 GLY C C 172.97 0.3 1 1282 149 149 GLY CA C 44.98 0.3 1 1283 149 149 GLY N N 114.32 0.5 1 1284 150 150 PHE H H 7.16 0.01 1 1285 150 150 PHE HA H 5.05 0.01 1 1286 150 150 PHE HB2 H 2.46 0.01 2 1287 150 150 PHE HB3 H 3.4 0.01 2 1288 150 150 PHE C C 172.46 0.3 1 1289 150 150 PHE CA C 56.34 0.3 1 1290 150 150 PHE CB C 38.66 0.3 1 1291 150 150 PHE N N 111.18 0.5 1 1292 151 151 THR H H 8.36 0.01 1 1293 151 151 THR HA H 4.73 0.01 1 1294 151 151 THR HB H 3.91 0.01 1 1295 151 151 THR HG2 H 1.13 0.01 1 1296 151 151 THR C C 172.88 0.3 1 1297 151 151 THR CA C 61.58 0.3 1 1298 151 151 THR CB C 71.21 0.3 1 1299 151 151 THR CG2 C 17.09 0.3 1 1300 151 151 THR N N 116.02 0.5 1 1301 152 152 LEU H H 9.32 0.01 1 1302 152 152 LEU HA H 5.08 0.01 1 1303 152 152 LEU HB2 H 1.81 0.01 2 1304 152 152 LEU HB3 H 2.2 0.01 2 1305 152 152 LEU HD1 H 0.89 0.01 1 1306 152 152 LEU HG H 1.76 0.01 1 1307 152 152 LEU C C 175.77 0.3 1 1308 152 152 LEU CA C 53.91 0.3 1 1309 152 152 LEU CB C 43.7 0.3 1 1310 152 152 LEU CD1 C 20.8 0.3 1 1311 152 152 LEU CG C 21.72 0.3 1 1312 152 152 LEU N N 130.53 0.5 1 1313 153 153 GLN H H 9.78 0.01 1 1314 153 153 GLN HA H 5.08 0.01 1 1315 153 153 GLN HB2 H 2.01 0.01 1 1316 153 153 GLN HB3 H 2.01 0.01 1 1317 153 153 GLN HG2 H 2.26 0.01 1 1318 153 153 GLN HG3 H 2.26 0.01 1 1319 153 153 GLN C C 174.24 0.3 1 1320 153 153 GLN CA C 54.05 0.3 1 1321 153 153 GLN CB C 31.46 0.3 1 1322 153 153 GLN CG C 33.85 0.3 1 1323 153 153 GLN N N 126.66 0.5 1 1324 154 154 GLU H H 8.69 0.01 1 1325 154 154 GLU HA H 5.27 0.01 1 1326 154 154 GLU HG2 H 2.16 0.01 1 1327 154 154 GLU HG3 H 2.16 0.01 1 1328 154 154 GLU C C 174.67 0.3 1 1329 154 154 GLU CA C 55.03 0.3 1 1330 154 154 GLU CB C 30.83 0.3 1 1331 154 154 GLU CG C 36.75 0.3 1 1332 154 154 GLU N N 121.61 0.5 1 1333 155 155 TRP H H 9.64 0.01 1 1334 155 155 TRP HA H 5.39 0.01 1 1335 155 155 TRP HB2 H 2.67 0.01 2 1336 155 155 TRP HB3 H 3.21 0.01 2 1337 155 155 TRP C C 176.72 0.3 1 1338 155 155 TRP CA C 55.63 0.3 1 1339 155 155 TRP CB C 32.3 0.3 1 1340 155 155 TRP N N 126.04 0.5 1 1341 156 156 VAL H H 9.88 0.01 1 1342 156 156 VAL HA H 5.29 0.01 1 1343 156 156 VAL HB H 2.27 0.01 1 1344 156 156 VAL HG1 H 1.04 0.01 2 1345 156 156 VAL HG2 H 0.98 0.01 2 1346 156 156 VAL C C 174.6 0.3 1 1347 156 156 VAL CA C 59.77 0.3 1 1348 156 156 VAL CB C 35.64 0.3 1 1349 156 156 VAL CG1 C 21.39 0.3 2 1350 156 156 VAL CG2 C 19.91 0.3 2 1351 156 156 VAL N N 117.85 0.5 1 1352 157 157 ARG H H 7.82 0.01 1 1353 157 157 ARG HA H 5.15 0.01 1 1354 157 157 ARG HB2 H 0.95 0.01 2 1355 157 157 ARG HB3 H 1.47 0.01 2 1356 157 157 ARG HD2 H 2.55 0.01 1 1357 157 157 ARG HD3 H 2.55 0.01 1 1358 157 157 ARG HG2 H 1.01 0.01 1 1359 157 157 ARG HG3 H 1.01 0.01 1 1360 157 157 ARG C C 177.13 0.3 1 1361 157 157 ARG CA C 55.85 0.3 1 1362 157 157 ARG CB C 29.14 0.3 1 1363 157 157 ARG CD C 42.31 0.3 1 1364 157 157 ARG CG C 26.8 0.3 1 1365 157 157 ARG N N 126.68 0.5 1 1366 158 158 SER H H 8.34 0.01 1 1367 158 158 SER HA H 4.33 0.01 1 1368 158 158 SER HB2 H 3.74 0.01 1 1369 158 158 SER HB3 H 3.74 0.01 1 1370 158 158 SER C C 174.59 0.3 1 1371 158 158 SER CA C 58.27 0.3 1 1372 158 158 SER CB C 63.91 0.3 1 1373 158 158 SER N N 121.03 0.5 1 1374 159 159 ALA H H 8.39 0.01 1 1375 159 159 ALA HA H 4.4 0.01 1 1376 159 159 ALA HB H 1.43 0.01 1 1377 159 159 ALA C C 179.02 0.3 1 1378 159 159 ALA CA C 52.74 0.3 1 1379 159 159 ALA CB C 19.17 0.3 1 1380 159 159 ALA N N 126.27 0.5 1 1381 160 160 SER H H 8.2 0.01 1 1382 160 160 SER HA H 4.43 0.01 1 1383 160 160 SER HB2 H 3.81 0.01 1 1384 160 160 SER HB3 H 3.81 0.01 1 1385 160 160 SER C C 176.52 0.3 1 1386 160 160 SER CA C 57.26 0.3 1 1387 160 160 SER CB C 63.81 0.3 1 1388 160 160 SER N N 114.47 0.5 1 1389 161 161 SER H H 8.23 0.01 1 1390 161 161 SER HA H 4.54 0.01 1 1391 161 161 SER HB2 H 3.92 0.01 1 1392 161 161 SER HB3 H 3.92 0.01 1 1393 161 161 SER C C 173.79 0.3 1 1394 161 161 SER CA C 56.08 0.3 1 1395 161 161 SER CB C 64.58 0.3 1 1396 161 161 SER N N 118.08 0.5 1 1397 162 162 ARG H H 7.9 0.01 1 1398 162 162 ARG HA H 4.6 0.01 1 1399 162 162 ARG HB2 H 1.93 0.01 1 1400 162 162 ARG HB3 H 1.93 0.01 1 1401 162 162 ARG HD2 H 3.31 0.01 1 1402 162 162 ARG HD3 H 3.31 0.01 1 1403 162 162 ARG HG2 H 1.7 0.01 1 1404 162 162 ARG HG3 H 1.7 0.01 1 1405 162 162 ARG CA C 57.51 0.3 1 1406 162 162 ARG CB C 30.8 0.3 1 1407 162 162 ARG CD C 43.57 0.3 1 1408 162 162 ARG CG C 24.82 0.3 1 1409 162 162 ARG N N 127.76 0.5 1 stop_ save_