data_7226 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Conserved protein MTH1368, Northeast Structural Genomics Consortium Target TT821A ; _BMRB_accession_number 7226 _BMRB_flat_file_name bmr7226.str _Entry_type original _Submission_date 2006-07-14 _Accession_date 2006-07-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu G. . . 2 Lin Y. . . 3 Parish D. . . 4 Shen Y. . . 5 Sukumaran D. . . 6 Yee A. . . 7 Semesi A. . . 8 Arrowsmith C. . . 9 Szyperski T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 593 "13C chemical shifts" 341 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-04 original author . stop_ _Original_release_date 2010-03-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of Conserved protein MTH1368, Northeast Structural Genomics Consortium Target TT821A ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu G. . . 2 Lin Y. . . 3 Parish D. . . 4 Shen Y. . . 5 Sukumaran D. . . 6 Yee A. . . 7 Semesi A. . . 8 Arrowsmith C. . . 9 Szyperski T. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Conserved protein MTH1368' 'GFT NMR' Hydrolase Metal-binding Metalloprotease NESG 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM' Protease 'PROTEIN STRUCTURE INITIATIVE' PSI 'STRUCTURAL GENOMICS' Transmembrane 'Zinc b' stop_ save_ ################################## # Molecular system description # ################################## save_system_MTH1368 _Saveframe_category molecular_system _Mol_system_name 'Conserved protein MTH1368' _Abbreviation_common 'Conserved protein MTH1368' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Conserved protein MTH1368' $MTH1368 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MTH1368 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Conserved protein MTH1368' _Abbreviation_common 'Conserved protein MTH1368' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GHQPDGVQIDSVVPGSPASK VLTPGLVIESINGMPTSNLT TYSAALKTISVGEVINITTD QGTFHLKTGRNPNNSSRAYM GIRTSNHLRVRDSVASVLGD TLPFA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 HIS 23 GLN 24 PRO 25 ASP 26 GLY 27 VAL 28 GLN 29 ILE 30 ASP 31 SER 32 VAL 33 VAL 34 PRO 35 GLY 36 SER 37 PRO 38 ALA 39 SER 40 LYS 41 VAL 42 LEU 43 THR 44 PRO 45 GLY 46 LEU 47 VAL 48 ILE 49 GLU 50 SER 51 ILE 52 ASN 53 GLY 54 MET 55 PRO 56 THR 57 SER 58 ASN 59 LEU 60 THR 61 THR 62 TYR 63 SER 64 ALA 65 ALA 66 LEU 67 LYS 68 THR 69 ILE 70 SER 71 VAL 72 GLY 73 GLU 74 VAL 75 ILE 76 ASN 77 ILE 78 THR 79 THR 80 ASP 81 GLN 82 GLY 83 THR 84 PHE 85 HIS 86 LEU 87 LYS 88 THR 89 GLY 90 ARG 91 ASN 92 PRO 93 ASN 94 ASN 95 SER 96 SER 97 ARG 98 ALA 99 TYR 100 MET 101 GLY 102 ILE 103 ARG 104 THR 105 SER 106 ASN 107 HIS 108 LEU 109 ARG 110 VAL 111 ARG 112 ASP 113 SER 114 VAL 115 ALA 116 SER 117 VAL 118 LEU 119 GLY 120 ASP 121 THR 122 LEU 123 PRO 124 PHE 125 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2HGA "Solution Nmr Structure Of Conserved Protein Mth1368, Northeast Structural Genomics Consortium Target Tt821a" 100.00 125 100.00 100.00 4.36e-84 DBJ BAM70490 "peptidase [Methanothermobacter thermautotrophicus CaT2]" 82.40 385 98.06 98.06 3.98e-64 GB AAB85845 "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" 82.40 389 100.00 100.00 2.14e-65 REF NP_276484 "hypothetical protein MTH1368 [Methanothermobacter thermautotrophicus str. Delta H]" 82.40 389 100.00 100.00 2.14e-65 REF WP_010876980 "hypothetical protein [Methanothermobacter thermautotrophicus]" 82.40 389 100.00 100.00 2.14e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MTH1368 'Methanobacterium thermoautotrophicum' 145262 Archaea . Methanobacterium thermoautotrophicum 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 $MTH1368 'recombinant technology' 'Escherichia coli' Escherichia coli . . 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 $MTH1368 0.5 mM '[U-15N; U-13C]' 'TRIS BUFFER' . mM . NaCl2 200 mM . ZnSO4 10 uM . NaN3 0.01 % . bezamidine 1 mM . inhibitor 1 x . H2O 93 % . D2O 7 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_AUTOASSIGN _Saveframe_category software _Name AutoAssign _Version 1.15.1 loop_ _Task 'data analysis' stop_ _Details 'MOSELEY, H.' save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AutoStruct _Version 2.0 loop_ _Task 'data analysis' stop_ _Details 'HUANG, Y.J.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task 'structure solution' stop_ _Details GUNTERT save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details ; BRUNGER, ADAMS, CLORE, DELANO, GROS, GROSSE-KUNSTLEVE, JIANG, KUSZEWSKI, NILGES, PANNU, READ, RICE, SIMONSON, WARREN. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_SIMULTANEOUS_HETERONUCLEAR_RESOLVED_[1H,1H]-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HABCAB(CO)NHN_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HABCAB(CO)NHN' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HCCH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HABCAB(CO)NHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 288 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Conserved protein MTH1368' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET HE H 1.81 0.01 1 2 . 1 MET CE C 16.7 0.5 1 3 . 2 GLY CA C 45.3 0.5 1 4 . 2 GLY HA2 H 3.67 0.01 2 5 . 2 GLY HA3 H 4.11 0.01 2 6 . 3 SER N N 115.3 0.5 1 7 . 3 SER H H 7.70 0.01 1 8 . 15 GLU N N 121.0 0.5 1 9 . 15 GLU H H 8.56 0.01 1 10 . 15 GLU CA C 56.9 0.5 1 11 . 15 GLU HA H 4.07 0.01 1 12 . 15 GLU CB C 29.7 0.5 1 13 . 15 GLU HB2 H 1.82 0.01 2 14 . 15 GLU HB3 H 1.91 0.01 2 15 . 15 GLU CG C 36.0 0.5 1 16 . 15 GLU HG2 H 2.14 0.01 1 17 . 15 GLU HG3 H 2.14 0.01 1 18 . 16 ASN N N 118.6 0.5 1 19 . 16 ASN H H 8.31 0.01 1 20 . 16 ASN CA C 53.0 0.5 1 21 . 16 ASN HA H 4.53 0.01 1 22 . 16 ASN CB C 38.3 0.5 1 23 . 16 ASN HB2 H 2.59 0.01 2 24 . 16 ASN HB3 H 2.67 0.01 2 25 . 16 ASN ND2 N 112.6 0.5 1 26 . 16 ASN HD21 H 7.56 0.01 2 27 . 16 ASN HD22 H 6.88 0.01 2 28 . 17 LEU N N 121.8 0.5 1 29 . 17 LEU H H 8.00 0.01 1 30 . 17 LEU CA C 55.3 0.5 1 31 . 17 LEU HA H 4.09 0.01 1 32 . 17 LEU CB C 41.9 0.5 1 33 . 17 LEU HB2 H 1.22 0.01 2 34 . 17 LEU HB3 H 1.35 0.01 2 35 . 17 LEU CG C 26.6 0.5 1 36 . 17 LEU HG H 1.34 0.01 1 37 . 17 LEU HD1 H 0.73 0.01 2 38 . 17 LEU HD2 H 0.66 0.01 2 39 . 17 LEU CD1 C 24.9 0.5 1 40 . 17 LEU CD2 C 23.0 0.5 1 41 . 18 TYR N N 119.2 0.5 1 42 . 18 TYR H H 7.96 0.01 1 43 . 18 TYR CA C 57.6 0.5 1 44 . 18 TYR HA H 4.38 0.01 1 45 . 18 TYR CB C 38.2 0.5 1 46 . 18 TYR HB2 H 2.74 0.01 2 47 . 18 TYR HB3 H 2.84 0.01 2 48 . 18 TYR HD1 H 6.88 0.01 1 49 . 18 TYR HD2 H 6.88 0.01 1 50 . 18 TYR HE1 H 6.65 0.01 1 51 . 18 TYR HE2 H 6.65 0.01 1 52 . 18 TYR CD1 C 131.9 0.5 1 53 . 18 TYR CE1 C 117.3 0.5 1 54 . 19 PHE N N 121.1 0.5 1 55 . 19 PHE H H 7.96 0.01 1 56 . 19 PHE CA C 57.5 0.5 1 57 . 19 PHE HA H 4.42 0.01 1 58 . 19 PHE CB C 39.1 0.5 1 59 . 19 PHE HB2 H 2.88 0.01 2 60 . 19 PHE HB3 H 2.94 0.01 2 61 . 19 PHE HD1 H 7.08 0.01 1 62 . 19 PHE HD2 H 7.08 0.01 1 63 . 19 PHE HE1 H 7.17 0.01 1 64 . 19 PHE HE2 H 7.17 0.01 1 65 . 19 PHE CD1 C 130.8 0.5 1 66 . 19 PHE CE1 C 130.7 0.5 1 67 . 19 PHE CZ C 130.8 0.5 1 68 . 19 PHE HZ H 7.26 0.01 1 69 . 20 GLN N N 122.0 0.5 1 70 . 20 GLN H H 8.21 0.01 1 71 . 20 GLN CA C 55.7 0.5 1 72 . 20 GLN HA H 4.11 0.01 1 73 . 20 GLN CB C 29.0 0.5 1 74 . 20 GLN HB2 H 1.78 0.01 2 75 . 20 GLN HB3 H 1.94 0.01 2 76 . 20 GLN CG C 33.5 0.5 1 77 . 20 GLN HG2 H 2.15 0.01 1 78 . 20 GLN HG3 H 2.15 0.01 1 79 . 20 GLN NE2 N 112.3 0.5 1 80 . 20 GLN HE21 H 7.41 0.01 2 81 . 20 GLN HE22 H 6.79 0.01 2 82 . 21 GLY N N 108.7 0.5 1 83 . 21 GLY H H 7.73 0.01 1 84 . 21 GLY CA C 45.1 0.5 1 85 . 21 GLY HA2 H 3.83 0.01 2 86 . 21 GLY HA3 H 3.92 0.01 2 87 . 23 GLN CG C 33.1 0.5 1 88 . 23 GLN HG2 H 2.20 0.01 1 89 . 23 GLN HG3 H 2.20 0.01 1 90 . 23 GLN NE2 N 112.2 0.5 1 91 . 23 GLN HE21 H 7.47 0.01 2 92 . 23 GLN HE22 H 6.85 0.01 2 93 . 24 PRO CD C 50.4 0.5 1 94 . 24 PRO CA C 63.0 0.5 1 95 . 24 PRO HA H 4.73 0.01 1 96 . 24 PRO CB C 32.8 0.5 1 97 . 24 PRO HB2 H 2.20 0.01 2 98 . 24 PRO HB3 H 2.21 0.01 2 99 . 24 PRO CG C 30.1 0.5 1 100 . 24 PRO HG2 H 1.81 0.01 2 101 . 24 PRO HG3 H 1.96 0.01 2 102 . 24 PRO HD2 H 3.60 0.01 2 103 . 24 PRO HD3 H 3.71 0.01 2 104 . 25 ASP N N 123.5 0.5 1 105 . 25 ASP H H 8.77 0.01 1 106 . 25 ASP CA C 52.8 0.5 1 107 . 25 ASP HA H 4.77 0.01 1 108 . 25 ASP CB C 41.2 0.5 1 109 . 25 ASP HB2 H 2.71 0.01 2 110 . 25 ASP HB3 H 2.45 0.01 2 111 . 26 GLY N N 109.1 0.5 1 112 . 26 GLY H H 7.94 0.01 1 113 . 26 GLY CA C 44.0 0.5 1 114 . 26 GLY HA2 H 4.03 0.01 2 115 . 26 GLY HA3 H 4.42 0.01 2 116 . 27 VAL N N 112.0 0.5 1 117 . 27 VAL H H 7.93 0.01 1 118 . 27 VAL CA C 58.5 0.5 1 119 . 27 VAL HA H 4.77 0.01 1 120 . 27 VAL CB C 33.4 0.5 1 121 . 27 VAL HB H 1.44 0.01 1 122 . 27 VAL HG1 H 0.28 0.01 2 123 . 27 VAL HG2 H 0.34 0.01 2 124 . 27 VAL CG1 C 21.0 0.5 1 125 . 27 VAL CG2 C 19.4 0.5 1 126 . 28 GLN N N 124.6 0.5 1 127 . 28 GLN H H 9.06 0.01 1 128 . 28 GLN CA C 53.4 0.5 1 129 . 28 GLN HA H 4.79 0.01 1 130 . 28 GLN CB C 31.1 0.5 1 131 . 28 GLN HB2 H 1.55 0.01 2 132 . 28 GLN HB3 H 1.85 0.01 2 133 . 28 GLN CG C 33.6 0.5 1 134 . 28 GLN HG2 H 1.98 0.01 2 135 . 28 GLN HG3 H 1.78 0.01 2 136 . 28 GLN NE2 N 112.8 0.5 1 137 . 28 GLN HE21 H 7.83 0.01 2 138 . 28 GLN HE22 H 6.69 0.01 2 139 . 29 ILE N N 120.6 0.5 1 140 . 29 ILE H H 8.48 0.01 1 141 . 29 ILE CA C 61.8 0.5 1 142 . 29 ILE HA H 3.82 0.01 1 143 . 29 ILE CB C 37.3 0.5 1 144 . 29 ILE HB H 1.79 0.01 1 145 . 29 ILE HG2 H 0.43 0.01 1 146 . 29 ILE CG2 C 17.6 0.5 1 147 . 29 ILE CG1 C 26.6 0.5 1 148 . 29 ILE HG12 H 1.67 0.01 2 149 . 29 ILE HG13 H 1.61 0.01 2 150 . 29 ILE HD1 H 0.64 0.01 1 151 . 29 ILE CD1 C 15.4 0.5 1 152 . 30 ASP N N 131.8 0.5 1 153 . 30 ASP H H 9.24 0.01 1 154 . 30 ASP CA C 56.0 0.5 1 155 . 30 ASP HA H 4.54 0.01 1 156 . 30 ASP CB C 41.6 0.5 1 157 . 30 ASP HB2 H 2.52 0.01 2 158 . 30 ASP HB3 H 2.12 0.01 2 159 . 31 SER N N 108.7 0.5 1 160 . 31 SER H H 7.48 0.01 1 161 . 31 SER CA C 57.2 0.5 1 162 . 31 SER HA H 4.30 0.01 1 163 . 31 SER CB C 63.8 0.5 1 164 . 31 SER HB2 H 3.61 0.01 2 165 . 31 SER HB3 H 3.79 0.01 2 166 . 32 VAL N N 119.6 0.5 1 167 . 32 VAL H H 8.55 0.01 1 168 . 32 VAL CA C 59.9 0.5 1 169 . 32 VAL HA H 4.43 0.01 1 170 . 32 VAL CB C 34.1 0.5 1 171 . 32 VAL HB H 1.63 0.01 1 172 . 32 VAL HG1 H 0.49 0.01 2 173 . 32 VAL HG2 H 0.40 0.01 2 174 . 32 VAL CG1 C 20.7 0.5 1 175 . 32 VAL CG2 C 20.4 0.5 1 176 . 33 VAL N N 130.3 0.5 1 177 . 33 VAL H H 8.92 0.01 1 178 . 33 VAL CA C 60.6 0.5 1 179 . 33 VAL HA H 4.02 0.01 1 180 . 33 VAL CB C 32.6 0.5 1 181 . 33 VAL HB H 1.77 0.01 1 182 . 33 VAL HG1 H 0.98 0.01 2 183 . 33 VAL HG2 H 0.81 0.01 2 184 . 33 VAL CG1 C 20.0 0.5 1 185 . 33 VAL CG2 C 20.9 0.5 1 186 . 34 PRO CD C 51.4 0.5 1 187 . 34 PRO CA C 63.4 0.5 1 188 . 34 PRO HA H 4.34 0.01 1 189 . 34 PRO CB C 31.4 0.5 1 190 . 34 PRO HB2 H 1.85 0.01 2 191 . 34 PRO HB3 H 2.26 0.01 2 192 . 34 PRO CG C 27.3 0.5 1 193 . 34 PRO HG2 H 1.95 0.01 2 194 . 34 PRO HG3 H 2.09 0.01 2 195 . 34 PRO HD2 H 3.63 0.01 2 196 . 34 PRO HD3 H 4.13 0.01 2 197 . 35 GLY CA C 44.9 0.5 1 198 . 35 GLY HA2 H 3.80 0.01 2 199 . 36 SER N N 120.9 0.5 1 200 . 36 SER H H 7.86 0.01 1 201 . 36 SER CA C 59.6 0.5 1 202 . 36 SER HA H 4.21 0.01 1 203 . 36 SER CB C 64.7 0.5 1 204 . 36 SER HB2 H 3.74 0.01 2 205 . 36 SER HB3 H 3.77 0.01 2 206 . 37 PRO CD C 50.6 0.5 1 207 . 37 PRO CA C 66.0 0.5 1 208 . 37 PRO HA H 4.26 0.01 1 209 . 37 PRO CB C 32.0 0.5 1 210 . 37 PRO HB2 H 1.80 0.01 2 211 . 37 PRO HB3 H 2.73 0.01 2 212 . 37 PRO CG C 27.3 0.5 1 213 . 37 PRO HG2 H 1.78 0.01 2 214 . 37 PRO HG3 H 2.05 0.01 2 215 . 37 PRO HD2 H 3.59 0.01 2 216 . 37 PRO HD3 H 3.70 0.01 2 217 . 38 ALA N N 114.4 0.5 1 218 . 38 ALA H H 8.10 0.01 1 219 . 38 ALA CA C 53.5 0.5 1 220 . 38 ALA HA H 3.78 0.01 1 221 . 38 ALA HB H 0.98 0.01 1 222 . 38 ALA CB C 20.5 0.5 1 223 . 39 SER N N 115.0 0.5 1 224 . 39 SER H H 7.75 0.01 1 225 . 39 SER CA C 61.1 0.5 1 226 . 39 SER HA H 3.89 0.01 1 227 . 39 SER CB C 62.7 0.5 1 228 . 39 SER HB2 H 3.99 0.01 2 229 . 39 SER HB3 H 4.02 0.01 2 230 . 40 LYS CA C 56.8 0.5 1 231 . 40 LYS HA H 4.26 0.01 1 232 . 40 LYS CB C 32.1 0.5 1 233 . 40 LYS HB2 H 1.82 0.01 2 234 . 40 LYS HB3 H 2.01 0.01 2 235 . 40 LYS CG C 25.2 0.5 1 236 . 40 LYS HG2 H 1.35 0.01 2 237 . 40 LYS HG3 H 1.42 0.01 2 238 . 40 LYS CD C 28.5 0.5 1 239 . 40 LYS HD2 H 1.60 0.01 1 240 . 40 LYS HD3 H 1.60 0.01 1 241 . 40 LYS CE C 41.8 0.5 1 242 . 40 LYS HE2 H 2.88 0.01 1 243 . 40 LYS HE3 H 2.88 0.01 1 244 . 41 VAL N N 114.8 0.5 1 245 . 41 VAL H H 7.40 0.01 1 246 . 41 VAL CA C 63.0 0.5 1 247 . 41 VAL HA H 4.22 0.01 1 248 . 41 VAL CB C 36.1 0.5 1 249 . 41 VAL HB H 1.68 0.01 1 250 . 41 VAL HG1 H 0.90 0.01 2 251 . 41 VAL HG2 H 0.87 0.01 2 252 . 41 VAL CG1 C 21.7 0.5 1 253 . 41 VAL CG2 C 20.2 0.5 1 254 . 42 LEU N N 116.5 0.5 1 255 . 42 LEU H H 8.22 0.01 1 256 . 42 LEU CA C 52.6 0.5 1 257 . 42 LEU HA H 3.94 0.01 1 258 . 42 LEU CB C 43.1 0.5 1 259 . 42 LEU HB2 H 1.27 0.01 2 260 . 42 LEU HB3 H 0.87 0.01 2 261 . 42 LEU CG C 26.6 0.5 1 262 . 42 LEU HG H 1.25 0.01 1 263 . 42 LEU HD1 H 0.55 0.01 2 264 . 42 LEU HD2 H 0.05 0.01 2 265 . 42 LEU CD1 C 25.2 0.5 1 266 . 42 LEU CD2 C 21.8 0.5 1 267 . 43 THR N N 109.7 0.5 1 268 . 43 THR H H 6.13 0.01 1 269 . 43 THR CA C 57.7 0.5 1 270 . 43 THR HA H 4.53 0.01 1 271 . 43 THR CB C 70.3 0.5 1 272 . 43 THR HB H 3.91 0.01 1 273 . 43 THR HG2 H 1.00 0.01 1 274 . 43 THR CG2 C 21.0 0.5 1 275 . 44 PRO CD C 50.6 0.5 1 276 . 44 PRO CA C 62.6 0.5 1 277 . 44 PRO HA H 3.85 0.01 1 278 . 44 PRO CB C 31.5 0.5 1 279 . 44 PRO HB2 H 1.76 0.01 2 280 . 44 PRO HB3 H 1.94 0.01 2 281 . 44 PRO CG C 28.3 0.5 1 282 . 44 PRO HG2 H 1.54 0.01 2 283 . 44 PRO HG3 H 2.08 0.01 2 284 . 44 PRO HD2 H 3.52 0.01 2 285 . 44 PRO HD3 H 3.56 0.01 2 286 . 45 GLY N N 111.8 0.5 1 287 . 45 GLY H H 9.34 0.01 1 288 . 45 GLY CA C 44.0 0.5 1 289 . 45 GLY HA2 H 3.35 0.01 2 290 . 45 GLY HA3 H 4.36 0.01 2 291 . 46 LEU N N 119.3 0.5 1 292 . 46 LEU H H 6.70 0.01 1 293 . 46 LEU CA C 55.1 0.5 1 294 . 46 LEU HA H 4.26 0.01 1 295 . 46 LEU CB C 43.9 0.5 1 296 . 46 LEU HB2 H 1.58 0.01 2 297 . 46 LEU HB3 H 1.11 0.01 2 298 . 46 LEU CG C 26.3 0.5 1 299 . 46 LEU HG H 1.77 0.01 1 300 . 46 LEU HD1 H 0.68 0.01 2 301 . 46 LEU HD2 H 0.77 0.01 2 302 . 46 LEU CD1 C 26.8 0.5 1 303 . 46 LEU CD2 C 22.7 0.5 1 304 . 47 VAL N N 121.5 0.5 1 305 . 47 VAL H H 8.81 0.01 1 306 . 47 VAL CA C 61.4 0.5 1 307 . 47 VAL HA H 4.03 0.01 1 308 . 47 VAL CB C 32.1 0.5 1 309 . 47 VAL HB H 1.49 0.01 1 310 . 47 VAL HG1 H 0.27 0.01 2 311 . 47 VAL HG2 H -0.04 0.01 2 312 . 47 VAL CG1 C 21.0 0.5 1 313 . 47 VAL CG2 C 19.5 0.5 1 314 . 48 ILE N N 127.3 0.5 1 315 . 48 ILE H H 9.30 0.01 1 316 . 48 ILE CA C 62.8 0.5 1 317 . 48 ILE HA H 3.63 0.01 1 318 . 48 ILE CB C 38.0 0.5 1 319 . 48 ILE HB H 1.73 0.01 1 320 . 48 ILE HG2 H 0.84 0.01 1 321 . 48 ILE CG2 C 16.6 0.5 1 322 . 48 ILE CG1 C 27.0 0.5 1 323 . 48 ILE HG12 H 0.54 0.01 2 324 . 48 ILE HG13 H 1.47 0.01 2 325 . 48 ILE HD1 H 0.51 0.01 1 326 . 48 ILE CD1 C 13.6 0.5 1 327 . 49 GLU N N 125.1 0.5 1 328 . 49 GLU H H 8.86 0.01 1 329 . 49 GLU CA C 55.9 0.5 1 330 . 49 GLU HA H 4.33 0.01 1 331 . 49 GLU CB C 31.7 0.5 1 332 . 49 GLU HB2 H 1.60 0.01 2 333 . 49 GLU HB3 H 1.80 0.01 2 334 . 49 GLU CG C 36.0 0.5 1 335 . 49 GLU HG2 H 1.92 0.01 2 336 . 49 GLU HG3 H 2.11 0.01 2 337 . 50 SER N N 113.4 0.5 1 338 . 50 SER H H 7.84 0.01 1 339 . 50 SER CA C 57.9 0.5 1 340 . 50 SER HA H 4.98 0.01 1 341 . 50 SER CB C 64.8 0.5 1 342 . 50 SER HB2 H 3.20 0.01 2 343 . 50 SER HB3 H 3.75 0.01 2 344 . 51 ILE N N 118.6 0.5 1 345 . 51 ILE H H 8.24 0.01 1 346 . 51 ILE CA C 59.7 0.5 1 347 . 51 ILE HA H 4.74 0.01 1 348 . 51 ILE CB C 41.5 0.5 1 349 . 51 ILE HB H 1.33 0.01 1 350 . 51 ILE HG2 H 0.60 0.01 1 351 . 51 ILE CG2 C 16.7 0.5 1 352 . 51 ILE CG1 C 27.6 0.5 1 353 . 51 ILE HG12 H 1.57 0.01 2 354 . 51 ILE HG13 H 0.90 0.01 2 355 . 51 ILE HD1 H 0.69 0.01 1 356 . 51 ILE CD1 C 13.5 0.5 1 357 . 52 ASN N N 126.7 0.5 1 358 . 52 ASN H H 9.68 0.01 1 359 . 52 ASN CA C 53.3 0.5 1 360 . 52 ASN HA H 4.50 0.01 1 361 . 52 ASN CB C 36.4 0.5 1 362 . 52 ASN HB2 H 2.67 0.01 2 363 . 52 ASN HB3 H 3.27 0.01 2 364 . 52 ASN ND2 N 109.7 0.5 1 365 . 52 ASN HD21 H 7.58 0.01 2 366 . 52 ASN HD22 H 6.79 0.01 2 367 . 53 GLY N N 103.0 0.5 1 368 . 53 GLY H H 8.71 0.01 1 369 . 53 GLY CA C 45.0 0.5 1 370 . 53 GLY HA2 H 3.49 0.01 2 371 . 53 GLY HA3 H 4.04 0.01 2 372 . 54 MET N N 123.1 0.5 1 373 . 54 MET H H 8.30 0.01 1 374 . 54 MET CA C 52.5 0.5 1 375 . 54 MET HA H 4.67 0.01 1 376 . 54 MET CB C 32.7 0.5 1 377 . 54 MET HB2 H 1.88 0.01 2 378 . 54 MET HB3 H 2.33 0.01 2 379 . 54 MET CG C 31.6 0.5 1 380 . 54 MET HG2 H 2.42 0.01 2 381 . 54 MET HG3 H 2.45 0.01 2 382 . 54 MET HE H 2.03 0.01 1 383 . 54 MET CE C 16.7 0.5 1 384 . 55 PRO CD C 50.7 0.5 1 385 . 55 PRO CA C 62.7 0.5 1 386 . 55 PRO HA H 4.34 0.01 1 387 . 55 PRO CB C 32.0 0.5 1 388 . 55 PRO HB2 H 1.91 0.01 2 389 . 55 PRO HB3 H 2.23 0.01 2 390 . 55 PRO CG C 27.3 0.5 1 391 . 55 PRO HG2 H 1.93 0.01 2 392 . 55 PRO HG3 H 2.08 0.01 2 393 . 55 PRO HD2 H 3.68 0.01 2 394 . 55 PRO HD3 H 3.97 0.01 2 395 . 56 THR N N 116.4 0.5 1 396 . 56 THR H H 8.35 0.01 1 397 . 56 THR CA C 56.8 0.5 1 398 . 56 THR HA H 4.53 0.01 1 399 . 56 THR CB C 68.4 0.5 1 400 . 56 THR HB H 4.11 0.01 1 401 . 56 THR HG2 H 0.98 0.01 1 402 . 56 THR HG1 H 3.89 0.01 1 403 . 56 THR CG2 C 20.6 0.5 1 404 . 57 SER N N 113.8 0.5 1 405 . 57 SER H H 7.40 0.01 1 406 . 57 SER CA C 58.7 0.5 1 407 . 57 SER HA H 3.87 0.01 1 408 . 57 SER CB C 63.4 0.5 1 409 . 57 SER HB2 H 3.75 0.01 2 410 . 57 SER HB3 H 3.72 0.01 2 411 . 58 ASN N N 111.7 0.5 1 412 . 58 ASN H H 7.53 0.01 1 413 . 58 ASN CA C 51.4 0.5 1 414 . 58 ASN HA H 4.54 0.01 1 415 . 58 ASN CB C 39.5 0.5 1 416 . 58 ASN HB2 H 2.94 0.01 2 417 . 58 ASN HB3 H 3.08 0.01 2 418 . 58 ASN ND2 N 114.7 0.5 1 419 . 58 ASN HD21 H 6.98 0.01 2 420 . 58 ASN HD22 H 7.44 0.01 2 421 . 59 LEU N N 119.0 0.5 1 422 . 59 LEU H H 9.20 0.01 1 423 . 59 LEU CA C 58.1 0.5 1 424 . 59 LEU HA H 3.94 0.01 1 425 . 59 LEU CB C 41.8 0.5 1 426 . 59 LEU HB2 H 1.50 0.01 2 427 . 59 LEU HB3 H 1.77 0.01 2 428 . 59 LEU CG C 27.0 0.5 1 429 . 59 LEU HG H 1.50 0.01 1 430 . 59 LEU HD1 H 0.82 0.01 2 431 . 59 LEU HD2 H 0.54 0.01 2 432 . 59 LEU CD1 C 25.8 0.5 1 433 . 59 LEU CD2 C 23.0 0.5 1 434 . 60 THR N N 117.9 0.5 1 435 . 60 THR H H 8.26 0.01 1 436 . 60 THR CA C 66.7 0.5 1 437 . 60 THR HA H 3.96 0.01 1 438 . 60 THR CB C 68.0 0.5 1 439 . 60 THR HB H 4.25 0.01 1 440 . 60 THR HG2 H 1.17 0.01 1 441 . 60 THR CG2 C 21.0 0.5 1 442 . 61 THR N N 115.4 0.5 1 443 . 61 THR H H 8.47 0.01 1 444 . 61 THR CA C 64.5 0.5 1 445 . 61 THR HA H 4.10 0.01 1 446 . 61 THR CB C 68.4 0.5 1 447 . 61 THR HB H 4.38 0.01 1 448 . 61 THR HG2 H 1.28 0.01 1 449 . 61 THR CG2 C 23.1 0.5 1 450 . 62 TYR N N 125.2 0.5 1 451 . 62 TYR H H 8.68 0.01 1 452 . 62 TYR CA C 61.4 0.5 1 453 . 62 TYR HA H 4.10 0.01 1 454 . 62 TYR CB C 39.6 0.5 1 455 . 62 TYR HB2 H 2.89 0.01 2 456 . 62 TYR HB3 H 3.09 0.01 2 457 . 62 TYR HD1 H 6.77 0.01 1 458 . 62 TYR HD2 H 6.77 0.01 1 459 . 62 TYR HE1 H 6.43 0.01 1 460 . 62 TYR HE2 H 6.43 0.01 1 461 . 62 TYR CD1 C 131.9 0.5 1 462 . 62 TYR CE1 C 117.1 0.5 1 463 . 63 SER N N 114.3 0.5 1 464 . 63 SER H H 8.37 0.01 1 465 . 63 SER CA C 61.9 0.5 1 466 . 63 SER HA H 3.78 0.01 1 467 . 63 SER CB C 62.4 0.5 1 468 . 63 SER HB2 H 4.00 0.01 2 469 . 63 SER HB3 H 3.89 0.01 2 470 . 64 ALA N N 122.0 0.5 1 471 . 64 ALA H H 7.58 0.01 1 472 . 64 ALA CA C 54.6 0.5 1 473 . 64 ALA HA H 3.99 0.01 1 474 . 64 ALA HB H 1.39 0.01 1 475 . 64 ALA CB C 17.7 0.5 1 476 . 65 ALA N N 121.0 0.5 1 477 . 65 ALA H H 7.80 0.01 1 478 . 65 ALA CA C 54.4 0.5 1 479 . 65 ALA HA H 4.13 0.01 1 480 . 65 ALA HB H 1.28 0.01 1 481 . 65 ALA CB C 17.6 0.5 1 482 . 66 LEU N N 119.0 0.5 1 483 . 66 LEU H H 7.91 0.01 1 484 . 66 LEU CA C 56.9 0.5 1 485 . 66 LEU HA H 3.75 0.01 1 486 . 66 LEU CB C 41.0 0.5 1 487 . 66 LEU HB2 H 1.42 0.01 2 488 . 66 LEU HB3 H 1.28 0.01 2 489 . 66 LEU CG C 27.0 0.5 1 490 . 66 LEU HG H 1.32 0.01 1 491 . 66 LEU HD1 H 0.46 0.01 2 492 . 66 LEU HD2 H 0.52 0.01 2 493 . 66 LEU CD1 C 23.4 0.5 1 494 . 66 LEU CD2 C 23.1 0.5 1 495 . 67 LYS N N 116.9 0.5 1 496 . 67 LYS H H 7.45 0.01 1 497 . 67 LYS CA C 58.4 0.5 1 498 . 67 LYS HA H 4.00 0.01 1 499 . 67 LYS CB C 32.6 0.5 1 500 . 67 LYS HB2 H 1.84 0.01 1 501 . 67 LYS HB3 H 1.84 0.01 1 502 . 67 LYS CG C 25.5 0.5 1 503 . 67 LYS HG2 H 1.39 0.01 2 504 . 67 LYS HG3 H 1.56 0.01 2 505 . 67 LYS CD C 29.2 0.5 1 506 . 67 LYS HD2 H 1.58 0.01 1 507 . 67 LYS HD3 H 1.58 0.01 1 508 . 67 LYS CE C 41.8 0.5 1 509 . 67 LYS HE2 H 2.86 0.01 1 510 . 67 LYS HE3 H 2.86 0.01 1 511 . 68 THR N N 107.1 0.5 1 512 . 68 THR H H 7.40 0.01 1 513 . 68 THR CA C 62.3 0.5 1 514 . 68 THR HA H 4.26 0.01 1 515 . 68 THR CB C 69.8 0.5 1 516 . 68 THR HB H 4.34 0.01 1 517 . 68 THR HG2 H 1.26 0.01 1 518 . 68 THR CG2 C 21.0 0.5 1 519 . 69 ILE N N 122.6 0.5 1 520 . 69 ILE H H 7.14 0.01 1 521 . 69 ILE CA C 59.6 0.5 1 522 . 69 ILE HA H 4.05 0.01 1 523 . 69 ILE CB C 38.2 0.5 1 524 . 69 ILE HB H 1.81 0.01 1 525 . 69 ILE HG2 H 0.80 0.01 1 526 . 69 ILE CG2 C 18.7 0.5 1 527 . 69 ILE CG1 C 27.0 0.5 1 528 . 69 ILE HG12 H 1.33 0.01 1 529 . 69 ILE HG13 H 1.33 0.01 1 530 . 69 ILE HD1 H 0.57 0.01 1 531 . 69 ILE CD1 C 12.3 0.5 1 532 . 70 SER N N 122.8 0.5 1 533 . 70 SER H H 8.79 0.01 1 534 . 70 SER CA C 57.6 0.5 1 535 . 70 SER HA H 4.68 0.01 1 536 . 70 SER CB C 64.2 0.5 1 537 . 70 SER HB2 H 3.70 0.01 2 538 . 70 SER HB3 H 3.80 0.01 2 539 . 71 VAL N N 123.5 0.5 1 540 . 71 VAL H H 8.52 0.01 1 541 . 71 VAL CA C 65.1 0.5 1 542 . 71 VAL HA H 3.22 0.01 1 543 . 71 VAL CB C 31.6 0.5 1 544 . 71 VAL HB H 1.77 0.01 1 545 . 71 VAL HG1 H 0.64 0.01 2 546 . 71 VAL HG2 H 0.86 0.01 2 547 . 71 VAL CG1 C 20.7 0.5 1 548 . 71 VAL CG2 C 21.0 0.5 1 549 . 72 GLY N N 117.2 0.5 1 550 . 72 GLY H H 7.54 0.01 1 551 . 72 GLY CA C 44.9 0.5 1 552 . 72 GLY HA2 H 3.63 0.01 2 553 . 72 GLY HA3 H 4.11 0.01 2 554 . 73 GLU N N 120.6 0.5 1 555 . 73 GLU H H 7.45 0.01 1 556 . 73 GLU CA C 55.9 0.5 1 557 . 73 GLU HA H 4.18 0.01 1 558 . 73 GLU CB C 31.4 0.5 1 559 . 73 GLU HB2 H 1.84 0.01 2 560 . 73 GLU HB3 H 1.88 0.01 2 561 . 73 GLU CG C 36.4 0.5 1 562 . 73 GLU HG2 H 2.04 0.01 2 563 . 73 GLU HG3 H 2.21 0.01 2 564 . 74 VAL N N 125.1 0.5 1 565 . 74 VAL H H 8.72 0.01 1 566 . 74 VAL CA C 61.9 0.5 1 567 . 74 VAL HA H 4.56 0.01 1 568 . 74 VAL CB C 31.0 0.5 1 569 . 74 VAL HB H 1.92 0.01 1 570 . 74 VAL HG1 H 0.73 0.01 2 571 . 74 VAL HG2 H 0.87 0.01 2 572 . 74 VAL CG1 C 21.0 0.5 1 573 . 74 VAL CG2 C 21.0 0.5 1 574 . 75 ILE N N 123.5 0.5 1 575 . 75 ILE H H 9.03 0.01 1 576 . 75 ILE CA C 59.0 0.5 1 577 . 75 ILE HA H 4.83 0.01 1 578 . 75 ILE CB C 40.6 0.5 1 579 . 75 ILE HB H 1.59 0.01 1 580 . 75 ILE HG2 H 0.81 0.01 1 581 . 75 ILE CG2 C 18.6 0.5 1 582 . 75 ILE CG1 C 25.0 0.5 1 583 . 75 ILE HG12 H 1.21 0.01 2 584 . 75 ILE HG13 H 1.34 0.01 2 585 . 75 ILE HD1 H 0.65 0.01 1 586 . 75 ILE CD1 C 14.0 0.5 1 587 . 76 ASN N N 119.4 0.5 1 588 . 76 ASN H H 8.48 0.01 1 589 . 76 ASN CA C 51.5 0.5 1 590 . 76 ASN HA H 4.96 0.01 1 591 . 76 ASN CB C 39.9 0.5 1 592 . 76 ASN HB2 H 2.56 0.01 2 593 . 76 ASN HB3 H 2.65 0.01 2 594 . 76 ASN ND2 N 112.7 0.5 1 595 . 76 ASN HD21 H 7.33 0.01 2 596 . 76 ASN HD22 H 6.65 0.01 2 597 . 77 ILE N N 126.2 0.5 1 598 . 77 ILE H H 9.28 0.01 1 599 . 77 ILE CA C 60.1 0.5 1 600 . 77 ILE HA H 4.50 0.01 1 601 . 77 ILE CB C 40.4 0.5 1 602 . 77 ILE HB H 1.77 0.01 1 603 . 77 ILE HG2 H 0.78 0.01 1 604 . 77 ILE CG2 C 18.5 0.5 1 605 . 77 ILE CG1 C 27.4 0.5 1 606 . 77 ILE HG12 H 1.52 0.01 2 607 . 77 ILE HG13 H 1.55 0.01 2 608 . 77 ILE HD1 H 0.71 0.01 1 609 . 77 ILE CD1 C 15.5 0.5 1 610 . 78 THR N N 124.5 0.5 1 611 . 78 THR H H 8.87 0.01 1 612 . 78 THR CA C 63.6 0.5 1 613 . 78 THR HA H 4.48 0.01 1 614 . 78 THR CB C 68.4 0.5 1 615 . 78 THR HB H 4.15 0.01 1 616 . 78 THR HG2 H 1.05 0.01 1 617 . 78 THR CG2 C 21.7 0.5 1 618 . 79 THR N N 118.4 0.5 1 619 . 79 THR H H 8.21 0.01 1 620 . 79 THR CA C 59.2 0.5 1 621 . 79 THR HA H 5.91 0.01 1 622 . 79 THR CB C 73.0 0.5 1 623 . 79 THR HB H 4.38 0.01 1 624 . 79 THR HG2 H 1.14 0.01 1 625 . 79 THR HG1 H 5.36 0.01 1 626 . 79 THR CG2 C 21.7 0.5 1 627 . 80 ASP N N 120.6 0.5 1 628 . 80 ASP H H 9.56 0.01 1 629 . 80 ASP CA C 55.5 0.5 1 630 . 80 ASP HA H 4.25 0.01 1 631 . 80 ASP CB C 39.2 0.5 1 632 . 80 ASP HB2 H 2.63 0.01 2 633 . 80 ASP HB3 H 2.67 0.01 2 634 . 81 GLN N N 117.0 0.5 1 635 . 81 GLN H H 8.04 0.01 1 636 . 81 GLN CA C 53.9 0.5 1 637 . 81 GLN HA H 4.45 0.01 1 638 . 81 GLN CB C 28.8 0.5 1 639 . 81 GLN HB2 H 1.46 0.01 2 640 . 81 GLN HB3 H 2.43 0.01 2 641 . 81 GLN CG C 33.2 0.5 1 642 . 81 GLN HG2 H 2.19 0.01 1 643 . 81 GLN HG3 H 2.19 0.01 1 644 . 81 GLN NE2 N 113.9 0.5 1 645 . 81 GLN HE21 H 7.52 0.01 2 646 . 81 GLN HE22 H 6.68 0.01 2 647 . 82 GLY N N 107.2 0.5 1 648 . 82 GLY H H 7.26 0.01 1 649 . 82 GLY CA C 43.5 0.5 1 650 . 82 GLY HA2 H 4.35 0.01 2 651 . 82 GLY HA3 H 3.65 0.01 2 652 . 83 THR N N 119.0 0.5 1 653 . 83 THR H H 8.46 0.01 1 654 . 83 THR CA C 62.0 0.5 1 655 . 83 THR HA H 5.04 0.01 1 656 . 83 THR CB C 69.7 0.5 1 657 . 83 THR HB H 3.69 0.01 1 658 . 83 THR HG2 H 0.83 0.01 1 659 . 83 THR CG2 C 21.0 0.5 1 660 . 84 PHE N N 124.6 0.5 1 661 . 84 PHE H H 9.02 0.01 1 662 . 84 PHE CA C 56.1 0.5 1 663 . 84 PHE HA H 4.61 0.01 1 664 . 84 PHE CB C 43.4 0.5 1 665 . 84 PHE HB2 H 2.27 0.01 2 666 . 84 PHE HB3 H 2.79 0.01 2 667 . 84 PHE HD1 H 6.95 0.01 1 668 . 84 PHE HD2 H 6.95 0.01 1 669 . 84 PHE HE1 H 7.09 0.01 1 670 . 84 PHE HE2 H 7.09 0.01 1 671 . 84 PHE CD1 C 131.1 0.5 1 672 . 84 PHE CE1 C 130.2 0.5 1 673 . 84 PHE CZ C 128.7 0.5 1 674 . 84 PHE HZ H 7.07 0.01 1 675 . 85 HIS N N 119.6 0.5 1 676 . 85 HIS H H 8.58 0.01 1 677 . 85 HIS CA C 54.6 0.5 1 678 . 85 HIS HA H 5.64 0.01 1 679 . 85 HIS CB C 31.9 0.5 1 680 . 85 HIS HB2 H 2.75 0.01 2 681 . 85 HIS HB3 H 2.79 0.01 2 682 . 86 LEU N N 120.5 0.5 1 683 . 86 LEU H H 8.29 0.01 1 684 . 86 LEU CA C 53.9 0.5 1 685 . 86 LEU HA H 4.56 0.01 1 686 . 86 LEU CB C 45.6 0.5 1 687 . 86 LEU HB2 H 1.23 0.01 2 688 . 86 LEU HB3 H 1.58 0.01 2 689 . 86 LEU CG C 26.2 0.5 1 690 . 86 LEU HG H 1.37 0.01 1 691 . 86 LEU HD1 H 0.59 0.01 2 692 . 86 LEU HD2 H 0.55 0.01 2 693 . 86 LEU CD1 C 25.2 0.5 1 694 . 86 LEU CD2 C 26.3 0.5 1 695 . 87 LYS N N 126.6 0.5 1 696 . 87 LYS H H 8.75 0.01 1 697 . 87 LYS CA C 55.0 0.5 1 698 . 87 LYS HA H 4.66 0.01 1 699 . 87 LYS CB C 32.8 0.5 1 700 . 87 LYS HB2 H 1.53 0.01 2 701 . 87 LYS HB3 H 1.82 0.01 2 702 . 87 LYS CG C 24.8 0.5 1 703 . 87 LYS HG2 H 1.08 0.01 2 704 . 87 LYS HG3 H 1.26 0.01 2 705 . 87 LYS CD C 29.3 0.5 1 706 . 87 LYS HD2 H 1.58 0.01 1 707 . 87 LYS HD3 H 1.58 0.01 1 708 . 87 LYS CE C 41.8 0.5 1 709 . 87 LYS HE2 H 2.92 0.01 1 710 . 87 LYS HE3 H 2.92 0.01 1 711 . 88 THR N N 117.8 0.5 1 712 . 88 THR H H 8.35 0.01 1 713 . 88 THR CA C 62.3 0.5 1 714 . 88 THR HA H 3.91 0.01 1 715 . 88 THR CB C 70.3 0.5 1 716 . 88 THR HB H 4.34 0.01 1 717 . 88 THR HG2 H 1.14 0.01 1 718 . 88 THR HG1 H 4.60 0.01 1 719 . 88 THR CG2 C 22.9 0.5 1 720 . 89 GLY N N 107.2 0.5 1 721 . 89 GLY H H 8.60 0.01 1 722 . 89 GLY CA C 43.1 0.5 1 723 . 89 GLY HA2 H 3.75 0.01 2 724 . 89 GLY HA3 H 4.65 0.01 2 725 . 90 ARG N N 120.5 0.5 1 726 . 90 ARG H H 8.52 0.01 1 727 . 90 ARG CA C 54.3 0.5 1 728 . 90 ARG HA H 4.54 0.01 1 729 . 90 ARG CB C 31.6 0.5 1 730 . 90 ARG HB2 H 1.57 0.01 1 731 . 90 ARG HB3 H 1.57 0.01 1 732 . 90 ARG CG C 27.0 0.5 1 733 . 90 ARG HG2 H 1.50 0.01 1 734 . 90 ARG HG3 H 1.50 0.01 1 735 . 90 ARG CD C 43.1 0.5 1 736 . 90 ARG HD2 H 3.03 0.01 2 737 . 90 ARG HD3 H 3.15 0.01 2 738 . 91 ASN CA C 51.4 0.5 1 739 . 91 ASN HA H 3.75 0.01 1 740 . 92 PRO CD C 49.7 0.5 1 741 . 92 PRO CA C 64.1 0.5 1 742 . 92 PRO HA H 4.05 0.01 1 743 . 92 PRO CB C 32.0 0.5 1 744 . 92 PRO HB2 H 1.66 0.01 2 745 . 92 PRO HB3 H 2.11 0.01 2 746 . 92 PRO CG C 26.6 0.5 1 747 . 92 PRO HG2 H 1.62 0.01 1 748 . 92 PRO HG3 H 1.62 0.01 1 749 . 92 PRO HD2 H 2.68 0.01 2 750 . 92 PRO HD3 H 2.74 0.01 2 751 . 93 ASN N N 113.5 0.5 1 752 . 93 ASN H H 8.39 0.01 1 753 . 93 ASN CA C 52.5 0.5 1 754 . 93 ASN HA H 4.65 0.01 1 755 . 93 ASN CB C 39.1 0.5 1 756 . 93 ASN HB2 H 2.62 0.01 2 757 . 93 ASN HB3 H 2.71 0.01 2 758 . 93 ASN ND2 N 112.8 0.5 1 759 . 93 ASN HD21 H 7.51 0.01 2 760 . 93 ASN HD22 H 6.84 0.01 2 761 . 94 ASN N N 115.4 0.5 1 762 . 94 ASN H H 7.58 0.01 1 763 . 94 ASN CA C 53.3 0.5 1 764 . 94 ASN HA H 4.48 0.01 1 765 . 94 ASN CB C 37.7 0.5 1 766 . 94 ASN HB2 H 2.64 0.01 2 767 . 94 ASN HB3 H 2.75 0.01 2 768 . 94 ASN ND2 N 111.9 0.5 1 769 . 94 ASN HD21 H 6.86 0.01 2 770 . 94 ASN HD22 H 7.57 0.01 2 771 . 96 SER CA C 58.5 0.5 1 772 . 96 SER HA H 4.42 0.01 1 773 . 96 SER CB C 63.7 0.5 1 774 . 96 SER HB2 H 3.85 0.01 2 775 . 96 SER HB3 H 3.92 0.01 2 776 . 97 ARG N N 122.0 0.5 1 777 . 97 ARG H H 7.77 0.01 1 778 . 97 ARG CA C 54.2 0.5 1 779 . 97 ARG HA H 4.46 0.01 1 780 . 97 ARG CB C 31.8 0.5 1 781 . 97 ARG HB2 H 1.65 0.01 2 782 . 97 ARG HB3 H 1.82 0.01 2 783 . 97 ARG CG C 26.5 0.5 1 784 . 97 ARG HG2 H 1.58 0.01 2 785 . 97 ARG HG3 H 1.61 0.01 2 786 . 97 ARG CD C 43.1 0.5 1 787 . 97 ARG HD2 H 3.14 0.01 1 788 . 97 ARG HD3 H 3.14 0.01 1 789 . 98 ALA N N 126.3 0.5 1 790 . 98 ALA H H 8.84 0.01 1 791 . 98 ALA CA C 52.4 0.5 1 792 . 98 ALA HA H 4.33 0.01 1 793 . 98 ALA HB H 1.12 0.01 1 794 . 98 ALA CB C 18.8 0.5 1 795 . 99 TYR N N 121.1 0.5 1 796 . 99 TYR H H 8.13 0.01 1 797 . 99 TYR CA C 56.3 0.5 1 798 . 99 TYR HA H 4.77 0.01 1 799 . 99 TYR CB C 42.6 0.5 1 800 . 99 TYR HB2 H 2.24 0.01 2 801 . 99 TYR HB3 H 2.64 0.01 2 802 . 99 TYR HD1 H 7.01 0.01 1 803 . 99 TYR HD2 H 7.01 0.01 1 804 . 99 TYR HE1 H 6.71 0.01 1 805 . 99 TYR HE2 H 6.71 0.01 1 806 . 99 TYR CD1 C 132.9 0.5 1 807 . 99 TYR CE1 C 117.4 0.5 1 808 . 100 MET HE H 1.86 0.01 1 809 . 100 MET CE C 17.6 0.5 1 810 . 102 ILE CA C 58.2 0.5 1 811 . 102 ILE HA H 5.04 0.01 1 812 . 102 ILE CB C 41.8 0.5 1 813 . 102 ILE HB H 1.60 0.01 1 814 . 102 ILE HG2 H 0.52 0.01 1 815 . 102 ILE CG2 C 19.4 0.5 1 816 . 102 ILE CG1 C 25.1 0.5 1 817 . 102 ILE HG12 H 0.70 0.01 2 818 . 102 ILE HG13 H 1.27 0.01 2 819 . 102 ILE HD1 H 0.53 0.01 1 820 . 102 ILE CD1 C 13.6 0.5 1 821 . 103 ARG N N 122.9 0.5 1 822 . 103 ARG H H 8.11 0.01 1 823 . 103 ARG CA C 54.9 0.5 1 824 . 103 ARG HA H 4.76 0.01 1 825 . 103 ARG CB C 30.7 0.5 1 826 . 103 ARG HB2 H 1.68 0.01 2 827 . 103 ARG HB3 H 1.79 0.01 2 828 . 103 ARG CG C 27.3 0.5 1 829 . 103 ARG HG2 H 1.39 0.01 2 830 . 103 ARG HG3 H 1.44 0.01 2 831 . 103 ARG CD C 42.7 0.5 1 832 . 103 ARG HD2 H 3.01 0.01 1 833 . 103 ARG HD3 H 3.01 0.01 1 834 . 104 THR N N 113.3 0.5 1 835 . 104 THR H H 8.21 0.01 1 836 . 104 THR CA C 58.6 0.5 1 837 . 104 THR HA H 5.40 0.01 1 838 . 104 THR CB C 72.7 0.5 1 839 . 104 THR HB H 3.51 0.01 1 840 . 104 THR HG2 H 0.49 0.01 1 841 . 104 THR CG2 C 21.8 0.5 1 842 . 105 SER N N 111.3 0.5 1 843 . 105 SER H H 8.29 0.01 1 844 . 105 SER CA C 56.9 0.5 1 845 . 105 SER HA H 4.51 0.01 1 846 . 105 SER CB C 64.9 0.5 1 847 . 105 SER HB2 H 3.71 0.01 2 848 . 105 SER HB3 H 3.96 0.01 2 849 . 106 ASN N N 119.0 0.5 1 850 . 106 ASN H H 8.85 0.01 1 851 . 106 ASN CA C 54.9 0.5 1 852 . 106 ASN HA H 4.61 0.01 1 853 . 106 ASN CB C 38.3 0.5 1 854 . 106 ASN HB2 H 2.49 0.01 2 855 . 106 ASN HB3 H 2.61 0.01 2 856 . 106 ASN ND2 N 111.7 0.5 1 857 . 106 ASN HD21 H 7.50 0.01 2 858 . 106 ASN HD22 H 7.00 0.01 2 859 . 107 HIS N N 122.6 0.5 1 860 . 107 HIS H H 8.79 0.01 1 861 . 107 HIS CA C 55.9 0.5 1 862 . 107 HIS HA H 4.60 0.01 1 863 . 107 HIS CB C 30.2 0.5 1 864 . 107 HIS HB2 H 2.84 0.01 2 865 . 107 HIS HB3 H 2.47 0.01 2 866 . 107 HIS HD2 H 7.29 0.01 1 867 . 108 LEU N N 127.2 0.5 1 868 . 108 LEU H H 7.85 0.01 1 869 . 108 LEU CA C 53.4 0.5 1 870 . 108 LEU HA H 4.53 0.01 1 871 . 108 LEU CB C 43.6 0.5 1 872 . 108 LEU HB2 H 1.32 0.01 2 873 . 108 LEU HB3 H 1.08 0.01 2 874 . 108 LEU CG C 27.0 0.5 1 875 . 108 LEU HG H 1.33 0.01 1 876 . 108 LEU HD1 H 0.69 0.01 2 877 . 108 LEU HD2 H 0.56 0.01 2 878 . 108 LEU CD1 C 25.1 0.5 1 879 . 108 LEU CD2 C 23.4 0.5 1 880 . 109 ARG N N 120.4 0.5 1 881 . 109 ARG H H 8.38 0.01 1 882 . 109 ARG CA C 54.9 0.5 1 883 . 109 ARG HA H 4.25 0.01 1 884 . 109 ARG CB C 31.9 0.5 1 885 . 109 ARG HB2 H 1.69 0.01 1 886 . 109 ARG HB3 H 1.69 0.01 1 887 . 109 ARG CG C 26.7 0.5 1 888 . 109 ARG HG2 H 1.46 0.01 1 889 . 109 ARG HG3 H 1.46 0.01 1 890 . 109 ARG CD C 43.1 0.5 1 891 . 109 ARG HD2 H 3.12 0.01 1 892 . 109 ARG HD3 H 3.12 0.01 1 893 . 110 VAL N N 122.7 0.5 1 894 . 110 VAL H H 8.31 0.01 1 895 . 110 VAL CA C 62.2 0.5 1 896 . 110 VAL HA H 4.06 0.01 1 897 . 110 VAL CB C 32.4 0.5 1 898 . 110 VAL HB H 1.89 0.01 1 899 . 110 VAL HG1 H 0.82 0.01 2 900 . 110 VAL HG2 H 0.81 0.01 2 901 . 110 VAL CG1 C 20.7 0.5 1 902 . 110 VAL CG2 C 21.0 0.5 1 903 . 111 ARG N N 126.0 0.5 1 904 . 111 ARG H H 8.47 0.01 1 905 . 111 ARG CA C 55.8 0.5 1 906 . 111 ARG HA H 4.20 0.01 1 907 . 111 ARG CB C 31.1 0.5 1 908 . 111 ARG HB2 H 1.58 0.01 2 909 . 111 ARG HB3 H 1.70 0.01 2 910 . 111 ARG CG C 26.9 0.5 1 911 . 111 ARG HG2 H 1.48 0.01 1 912 . 111 ARG HG3 H 1.48 0.01 1 913 . 111 ARG CD C 43.1 0.5 1 914 . 111 ARG HD2 H 3.03 0.01 1 915 . 111 ARG HD3 H 3.03 0.01 1 916 . 112 ASP N N 122.0 0.5 1 917 . 112 ASP H H 8.37 0.01 1 918 . 112 ASP CA C 54.3 0.5 1 919 . 112 ASP HA H 4.50 0.01 1 920 . 112 ASP CB C 41.0 0.5 1 921 . 112 ASP HB2 H 2.50 0.01 2 922 . 112 ASP HB3 H 2.59 0.01 2 923 . 113 SER N N 121.1 0.5 1 924 . 113 SER H H 8.55 0.01 1 925 . 113 SER CA C 58.0 0.5 1 926 . 113 SER HA H 4.33 0.01 1 927 . 113 SER CB C 63.4 0.5 1 928 . 113 SER HB2 H 3.77 0.01 1 929 . 113 SER HB3 H 3.77 0.01 1 930 . 114 VAL N N 121.5 0.5 1 931 . 114 VAL H H 8.08 0.01 1 932 . 114 VAL CA C 61.9 0.5 1 933 . 114 VAL HA H 4.00 0.01 1 934 . 114 VAL CB C 32.5 0.5 1 935 . 114 VAL HB H 1.99 0.01 1 936 . 114 VAL HG1 H 0.80 0.01 2 937 . 114 VAL HG2 H 0.81 0.01 2 938 . 114 VAL CG1 C 20.3 0.5 1 939 . 114 VAL CG2 C 20.6 0.5 1 940 . 115 ALA N N 126.6 0.5 1 941 . 115 ALA H H 8.26 0.01 1 942 . 115 ALA CA C 52.4 0.5 1 943 . 115 ALA HA H 4.18 0.01 1 944 . 115 ALA HB H 1.27 0.01 1 945 . 115 ALA CB C 19.1 0.5 1 946 . 116 SER N N 115.0 0.5 1 947 . 116 SER H H 8.20 0.01 1 948 . 116 SER CA C 57.9 0.5 1 949 . 116 SER HA H 4.33 0.01 1 950 . 116 SER CB C 63.4 0.5 1 951 . 116 SER HB2 H 3.73 0.01 1 952 . 116 SER HB3 H 3.73 0.01 1 953 . 117 VAL N N 121.5 0.5 1 954 . 117 VAL H H 8.11 0.01 1 955 . 117 VAL CA C 61.8 0.5 1 956 . 117 VAL HA H 4.05 0.01 1 957 . 117 VAL CB C 32.5 0.5 1 958 . 117 VAL HB H 2.02 0.01 1 959 . 117 VAL HG1 H 0.82 0.01 2 960 . 117 VAL HG2 H 0.81 0.01 2 961 . 117 VAL CG1 C 20.3 0.5 1 962 . 117 VAL CG2 C 20.8 0.5 1 963 . 118 LEU N N 124.7 0.5 1 964 . 118 LEU H H 8.23 0.01 1 965 . 118 LEU CA C 55.0 0.5 1 966 . 118 LEU HA H 4.22 0.01 1 967 . 118 LEU CB C 41.8 0.5 1 968 . 118 LEU HB2 H 1.47 0.01 2 969 . 118 LEU HB3 H 1.55 0.01 2 970 . 118 LEU CG C 26.6 0.5 1 971 . 118 LEU HG H 1.50 0.01 1 972 . 118 LEU HD1 H 0.79 0.01 2 973 . 118 LEU HD2 H 0.75 0.01 2 974 . 118 LEU CD1 C 24.7 0.5 1 975 . 118 LEU CD2 C 23.0 0.5 1 976 . 119 GLY N N 109.2 0.5 1 977 . 119 GLY H H 8.24 0.01 1 978 . 119 GLY CA C 45.0 0.5 1 979 . 119 GLY HA2 H 3.84 0.01 1 980 . 119 GLY HA3 H 3.84 0.01 1 981 . 120 ASP N N 120.1 0.5 1 982 . 120 ASP H H 8.17 0.01 1 983 . 120 ASP CA C 53.9 0.5 1 984 . 120 ASP HA H 4.57 0.01 1 985 . 120 ASP CB C 41.0 0.5 1 986 . 120 ASP HB2 H 2.58 0.01 2 987 . 120 ASP HB3 H 2.52 0.01 2 988 . 121 THR N N 114.2 0.5 1 989 . 121 THR H H 8.05 0.01 1 990 . 121 THR CA C 61.3 0.5 1 991 . 121 THR HA H 4.21 0.01 1 992 . 121 THR CB C 69.7 0.5 1 993 . 121 THR HB H 4.08 0.01 1 994 . 121 THR HG2 H 1.09 0.01 1 995 . 121 THR CG2 C 21.0 0.5 1 996 . 122 LEU N N 126.1 0.5 1 997 . 122 LEU H H 8.25 0.01 1 998 . 122 LEU CA C 52.9 0.5 1 999 . 122 LEU HA H 4.49 0.01 1 1000 . 122 LEU CB C 41.4 0.5 1 1001 . 122 LEU HB2 H 1.41 0.01 2 1002 . 122 LEU HB3 H 1.52 0.01 2 1003 . 122 LEU CG C 26.6 0.5 1 1004 . 122 LEU HG H 1.55 0.01 1 1005 . 122 LEU HD1 H 0.83 0.01 2 1006 . 122 LEU HD2 H 0.80 0.01 2 1007 . 122 LEU CD1 C 25.6 0.5 1 1008 . 122 LEU CD2 C 23.0 0.5 1 1009 . 123 PRO CD C 50.4 0.5 1 1010 . 123 PRO CA C 62.6 0.5 1 1011 . 123 PRO HA H 4.26 0.01 1 1012 . 123 PRO CB C 31.6 0.5 1 1013 . 123 PRO HB2 H 1.67 0.01 2 1014 . 123 PRO HB3 H 2.10 0.01 2 1015 . 123 PRO CG C 27.0 0.5 1 1016 . 123 PRO HG2 H 1.86 0.01 1 1017 . 123 PRO HG3 H 1.86 0.01 1 1018 . 123 PRO HD2 H 3.48 0.01 2 1019 . 123 PRO HD3 H 3.70 0.01 2 1020 . 124 PHE N N 120.3 0.5 1 1021 . 124 PHE H H 8.21 0.01 1 1022 . 124 PHE CA C 57.4 0.5 1 1023 . 124 PHE HA H 4.45 0.01 1 1024 . 124 PHE CB C 39.1 0.5 1 1025 . 124 PHE HB2 H 2.98 0.01 1 1026 . 124 PHE HB3 H 2.98 0.01 1 1027 . 124 PHE HD1 H 7.16 0.01 1 1028 . 124 PHE HD2 H 7.16 0.01 1 1029 . 124 PHE HE1 H 7.20 0.01 1 1030 . 124 PHE HE2 H 7.20 0.01 1 1031 . 124 PHE CD1 C 131.2 0.5 1 1032 . 124 PHE CE1 C 129.1 0.5 1 1033 . 124 PHE CZ C 129.0 0.5 1 1034 . 124 PHE HZ H 7.12 0.01 1 1035 . 125 ALA N N 126.2 0.5 1 1036 . 125 ALA H H 8.18 0.01 1 1037 . 125 ALA CA C 52.1 0.5 1 1038 . 125 ALA HA H 4.20 0.01 1 1039 . 125 ALA HB H 1.24 0.01 1 1040 . 125 ALA CB C 19.0 0.5 1 stop_ save_