data_15816 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Allochromatium vinosum DsrR: Northeast Structural Genomics Consortium Target OP5 ; _BMRB_accession_number 15816 _BMRB_flat_file_name bmr15816.str _Entry_type original _Submission_date 2008-06-22 _Accession_date 2008-06-22 _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 Cort John R. . 2 Dahl Christiane . . 3 Grimm Frauke . . 4 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 564 "13C chemical shifts" 431 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2008-07-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of the IscA-like Protein DsrR Involved in Sulfur Oxidation in Allochromatium vinosum' _Citation_status 'in preparation' _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 Dahl Christiane . . 2 Cort John R. . 3 Grimm Frauke . . stop_ _Journal_abbreviation 'Not known' _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 'Allochromatium vinosum' 'dsr gene cluster' DsrR IscA 'sulfur oxidation' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DsrR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DsrR $DsrR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DsrR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DsrR _Molecular_mass 13748.496 _Mol_thiol_state 'all free' loop_ _Biological_function 'iron sulfur cluster biosynthesis' 'sulfur oxidation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MMFKLTPAAAEQVLKAAKQG GTEGMCLRLAAGRNPDGSID YRMGFDDLTEDDIRLTSEGV EIVIAPDYVSLLDQTTLDYV ELEPGQFHFIFLNPRDPTYR PPSGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 0 MET 22 1 MET 23 2 PHE 24 3 LYS 25 4 LEU 26 5 THR 27 6 PRO 28 7 ALA 29 8 ALA 30 9 ALA 31 10 GLU 32 11 GLN 33 12 VAL 34 13 LEU 35 14 LYS 36 15 ALA 37 16 ALA 38 17 LYS 39 18 GLN 40 19 GLY 41 20 GLY 42 21 THR 43 22 GLU 44 23 GLY 45 24 MET 46 25 CYS 47 26 LEU 48 27 ARG 49 28 LEU 50 29 ALA 51 30 ALA 52 31 GLY 53 32 ARG 54 33 ASN 55 34 PRO 56 35 ASP 57 36 GLY 58 37 SER 59 38 ILE 60 39 ASP 61 40 TYR 62 41 ARG 63 42 MET 64 43 GLY 65 44 PHE 66 45 ASP 67 46 ASP 68 47 LEU 69 48 THR 70 49 GLU 71 50 ASP 72 51 ASP 73 52 ILE 74 53 ARG 75 54 LEU 76 55 THR 77 56 SER 78 57 GLU 79 58 GLY 80 59 VAL 81 60 GLU 82 61 ILE 83 62 VAL 84 63 ILE 85 64 ALA 86 65 PRO 87 66 ASP 88 67 TYR 89 68 VAL 90 69 SER 91 70 LEU 92 71 LEU 93 72 ASP 94 73 GLN 95 74 THR 96 75 THR 97 76 LEU 98 77 ASP 99 78 TYR 100 79 VAL 101 80 GLU 102 81 LEU 103 82 GLU 104 83 PRO 105 84 GLY 106 85 GLN 107 86 PHE 108 87 HIS 109 88 PHE 110 89 ILE 111 90 PHE 112 91 LEU 113 92 ASN 114 93 PRO 115 94 ARG 116 95 ASP 117 96 PRO 118 97 THR 119 98 TYR 120 99 ARG 121 100 PRO 122 101 PRO 123 102 SER 124 103 GLY 125 104 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2K4Z "Solution Nmr Structure Of Allochromatium Vinosum Dsrr: Northeast Structural Genomics Consortium Target Op5" 100.00 125 100.00 100.00 5.88e-86 GB AAG13087 "DsrR [Allochromatium vinosum DSM 180]" 83.20 104 100.00 100.00 2.23e-69 GB ADC62203 "DsrR [Allochromatium vinosum DSM 180]" 84.00 121 100.00 100.00 2.41e-70 REF WP_043796041 "adhesin [Allochromatium vinosum]" 83.20 104 100.00 100.00 2.23e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DsrR 'Allochromatium vinosum' 1049 Bacteria . Allochromatium vinosum dsrR 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 $DsrR 'recombinant technology' . Escherichia coli BL21(DE3) pET15 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 $DsrR 1 mM '[U-10% 13C; U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' 'Tris HCl' 50 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DsrR 1 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' 'Tris HCl' 50 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DsrR 1 mM '[U-100% 13C; U-100% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' 'Tris HCl' 50 mM 'natural abundance' 'sodium chloride' 500 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_4D_1H-13C-13C-1H_HMQC_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C-13C-1H HMQC NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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' 625 . mM pH 7.4 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1 DSS N 15 'methyl protons' ppm 0.0 external 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 $Felix $SPARKY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-COSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DsrR _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 0 21 MET H H 8.09 0.02 1 2 0 21 MET HA H 4.43 0.02 1 3 0 21 MET HB2 H 1.97 0.02 2 4 0 21 MET HB3 H 2.03 0.02 2 5 0 21 MET HE H 1.96 0.02 1 6 0 21 MET HG2 H 2.39 0.02 2 7 0 21 MET HG3 H 2.50 0.02 2 8 0 21 MET C C 174.4 0.2 1 9 0 21 MET CA C 55.7 0.2 1 10 0 21 MET CB C 33.0 0.2 1 11 0 21 MET CE C 17.9 0.2 1 12 0 21 MET CG C 31.9 0.2 1 13 1 22 MET H H 8.96 0.02 1 14 1 22 MET HA H 4.75 0.02 1 15 1 22 MET HB2 H 2.03 0.02 2 16 1 22 MET HB3 H 2.05 0.02 2 17 1 22 MET HE H 2.04 0.02 1 18 1 22 MET HG2 H 2.56 0.02 2 19 1 22 MET HG3 H 2.60 0.02 2 20 1 22 MET C C 174.4 0.2 1 21 1 22 MET CA C 55.1 0.2 1 22 1 22 MET CB C 33.6 0.2 1 23 1 22 MET CE C 17.1 0.2 1 24 1 22 MET CG C 31.9 0.2 1 25 1 22 MET N N 123.9 0.2 1 26 2 23 PHE H H 7.65 0.02 1 27 2 23 PHE HA H 4.95 0.02 1 28 2 23 PHE HB2 H 2.61 0.02 2 29 2 23 PHE HB3 H 3.05 0.02 2 30 2 23 PHE HD1 H 7.13 0.02 3 31 2 23 PHE HE1 H 7.02 0.02 3 32 2 23 PHE HZ H 6.90 0.02 1 33 2 23 PHE C C 173.2 0.2 1 34 2 23 PHE CA C 58.2 0.2 1 35 2 23 PHE CB C 42.5 0.2 1 36 2 23 PHE CD1 C 131.9 0.2 3 37 2 23 PHE CE1 C 130.1 0.2 3 38 2 23 PHE CZ C 129.2 0.2 1 39 2 23 PHE N N 123.5 0.2 1 40 3 24 LYS H H 7.16 0.02 1 41 3 24 LYS HA H 4.54 0.02 1 42 3 24 LYS HB2 H 1.59 0.02 2 43 3 24 LYS HB3 H 1.66 0.02 2 44 3 24 LYS HD2 H 1.52 0.02 2 45 3 24 LYS HD3 H 1.54 0.02 2 46 3 24 LYS HE2 H 2.83 0.02 2 47 3 24 LYS HE3 H 2.85 0.02 2 48 3 24 LYS HG2 H 1.05 0.02 2 49 3 24 LYS HG3 H 1.18 0.02 2 50 3 24 LYS C C 172.9 0.2 1 51 3 24 LYS CA C 54.5 0.2 1 52 3 24 LYS CB C 36.3 0.2 1 53 3 24 LYS CD C 29.3 0.2 1 54 3 24 LYS CE C 42.3 0.2 1 55 3 24 LYS CG C 24.3 0.2 1 56 3 24 LYS N N 124.3 0.2 1 57 4 25 LEU H H 8.29 0.02 1 58 4 25 LEU HA H 5.07 0.02 1 59 4 25 LEU HB2 H 1.36 0.02 2 60 4 25 LEU HB3 H 1.74 0.02 2 61 4 25 LEU HD1 H 0.94 0.02 1 62 4 25 LEU HD2 H 0.82 0.02 1 63 4 25 LEU HG H 1.72 0.02 1 64 4 25 LEU C C 177.2 0.2 1 65 4 25 LEU CA C 53.5 0.2 1 66 4 25 LEU CB C 44.1 0.2 1 67 4 25 LEU CD1 C 26.2 0.2 1 68 4 25 LEU CD2 C 26.3 0.2 1 69 4 25 LEU CG C 29.1 0.2 1 70 4 25 LEU N N 121.1 0.2 1 71 5 26 THR H H 8.21 0.02 1 72 5 26 THR HA H 4.63 0.02 1 73 5 26 THR HB H 4.78 0.02 1 74 5 26 THR HG1 H 5.75 0.02 1 75 5 26 THR HG2 H 1.13 0.02 1 76 5 26 THR CA C 60.1 0.2 1 77 5 26 THR CB C 67.9 0.2 1 78 5 26 THR CG2 C 21.7 0.2 1 79 5 26 THR N N 110.5 0.2 1 80 6 27 PRO HA H 4.14 0.02 1 81 6 27 PRO HB2 H 1.96 0.02 2 82 6 27 PRO HB3 H 2.42 0.02 2 83 6 27 PRO HD2 H 3.83 0.02 2 84 6 27 PRO HD3 H 3.96 0.02 2 85 6 27 PRO HG2 H 2.01 0.02 2 86 6 27 PRO HG3 H 2.22 0.02 2 87 6 27 PRO C C 179.0 0.2 1 88 6 27 PRO CA C 66.4 0.2 1 89 6 27 PRO CB C 31.8 0.2 1 90 6 27 PRO CD C 50.2 0.2 1 91 6 27 PRO CG C 27.9 0.2 1 92 7 28 ALA H H 8.49 0.02 1 93 7 28 ALA HA H 4.25 0.02 1 94 7 28 ALA HB H 1.69 0.02 1 95 7 28 ALA C C 180.9 0.2 1 96 7 28 ALA CA C 55.0 0.2 1 97 7 28 ALA CB C 19.4 0.2 1 98 7 28 ALA N N 118.5 0.2 1 99 8 29 ALA H H 7.82 0.02 1 100 8 29 ALA HA H 3.98 0.02 1 101 8 29 ALA HB H 1.46 0.02 1 102 8 29 ALA C C 178.9 0.2 1 103 8 29 ALA CA C 55.0 0.2 1 104 8 29 ALA CB C 19.0 0.2 1 105 8 29 ALA N N 120.4 0.2 1 106 9 30 ALA H H 8.78 0.02 1 107 9 30 ALA HA H 3.84 0.02 1 108 9 30 ALA HB H 1.57 0.02 1 109 9 30 ALA C C 178.5 0.2 1 110 9 30 ALA CA C 55.5 0.2 1 111 9 30 ALA CB C 19.4 0.2 1 112 9 30 ALA N N 121.0 0.2 1 113 10 31 GLU H H 8.14 0.02 1 114 10 31 GLU HA H 3.94 0.02 1 115 10 31 GLU HB2 H 2.01 0.02 2 116 10 31 GLU HB3 H 2.13 0.02 2 117 10 31 GLU HG2 H 2.11 0.02 2 118 10 31 GLU HG3 H 2.30 0.02 2 119 10 31 GLU C C 179.2 0.2 1 120 10 31 GLU CA C 59.2 0.2 1 121 10 31 GLU CB C 29.7 0.2 1 122 10 31 GLU CG C 36.2 0.2 1 123 10 31 GLU N N 115.6 0.2 1 124 11 32 GLN H H 7.06 0.02 1 125 11 32 GLN HA H 3.91 0.02 1 126 11 32 GLN HB2 H 1.37 0.02 2 127 11 32 GLN HB3 H 1.46 0.02 2 128 11 32 GLN HE21 H 6.59 0.02 2 129 11 32 GLN HE22 H 7.33 0.02 2 130 11 32 GLN HG2 H 1.07 0.02 2 131 11 32 GLN HG3 H 1.31 0.02 2 132 11 32 GLN C C 173.8 0.2 1 133 11 32 GLN CA C 57.4 0.2 1 134 11 32 GLN CB C 26.6 0.2 1 135 11 32 GLN CD C 178.4 0.2 1 136 11 32 GLN CG C 31.7 0.2 1 137 11 32 GLN N N 117.3 0.2 1 138 11 32 GLN NE2 N 111.0 0.2 1 139 12 33 VAL H H 8.57 0.02 1 140 12 33 VAL HA H 3.67 0.02 1 141 12 33 VAL HB H 2.24 0.02 1 142 12 33 VAL HG1 H 1.07 0.02 1 143 12 33 VAL HG2 H 0.93 0.02 1 144 12 33 VAL C C 177.7 0.2 1 145 12 33 VAL CA C 67.3 0.2 1 146 12 33 VAL CB C 31.6 0.2 1 147 12 33 VAL CG1 C 22.7 0.2 1 148 12 33 VAL CG2 C 23.1 0.2 1 149 12 33 VAL N N 122.1 0.2 1 150 13 34 LEU H H 8.39 0.02 1 151 13 34 LEU HA H 4.11 0.02 1 152 13 34 LEU HB2 H 1.45 0.02 2 153 13 34 LEU HB3 H 1.87 0.02 2 154 13 34 LEU HD1 H 0.87 0.02 1 155 13 34 LEU HD2 H 0.92 0.02 1 156 13 34 LEU HG H 1.82 0.02 1 157 13 34 LEU C C 180.5 0.2 1 158 13 34 LEU CA C 58.1 0.2 1 159 13 34 LEU CB C 41.1 0.2 1 160 13 34 LEU CD1 C 25.3 0.2 1 161 13 34 LEU CD2 C 22.3 0.2 1 162 13 34 LEU CG C 27.0 0.2 1 163 13 34 LEU N N 118.5 0.2 1 164 14 35 LYS H H 7.82 0.02 1 165 14 35 LYS HA H 4.00 0.02 1 166 14 35 LYS HB2 H 1.81 0.02 2 167 14 35 LYS HB3 H 1.87 0.02 2 168 14 35 LYS HD2 H 1.55 0.02 2 169 14 35 LYS HD3 H 1.57 0.02 2 170 14 35 LYS HE2 H 2.85 0.02 2 171 14 35 LYS HE3 H 2.87 0.02 2 172 14 35 LYS HG2 H 1.30 0.02 2 173 14 35 LYS HG3 H 1.53 0.02 2 174 14 35 LYS C C 179.0 0.2 1 175 14 35 LYS CA C 59.8 0.2 1 176 14 35 LYS CB C 32.6 0.2 1 177 14 35 LYS CD C 29.5 0.2 1 178 14 35 LYS CE C 42.1 0.2 1 179 14 35 LYS CG C 25.1 0.2 1 180 14 35 LYS N N 121.1 0.2 1 181 15 36 ALA H H 8.50 0.02 1 182 15 36 ALA HA H 4.16 0.02 1 183 15 36 ALA HB H 1.71 0.02 1 184 15 36 ALA C C 181.3 0.2 1 185 15 36 ALA CA C 54.8 0.2 1 186 15 36 ALA CB C 18.0 0.2 1 187 15 36 ALA N N 123.2 0.2 1 188 16 37 ALA H H 8.56 0.02 1 189 16 37 ALA HA H 3.49 0.02 1 190 16 37 ALA HB H 1.10 0.02 1 191 16 37 ALA C C 179.3 0.2 1 192 16 37 ALA CA C 53.9 0.2 1 193 16 37 ALA CB C 17.9 0.2 1 194 16 37 ALA N N 122.7 0.2 1 195 17 38 LYS H H 7.50 0.02 1 196 17 38 LYS HA H 3.99 0.02 1 197 17 38 LYS HB2 H 1.87 0.02 2 198 17 38 LYS HB3 H 1.94 0.02 2 199 17 38 LYS HD2 H 1.64 0.02 2 200 17 38 LYS HD3 H 1.66 0.02 2 201 17 38 LYS HE2 H 2.94 0.02 2 202 17 38 LYS HE3 H 2.96 0.02 2 203 17 38 LYS HG2 H 1.40 0.02 2 204 17 38 LYS HG3 H 1.51 0.02 2 205 17 38 LYS C C 179.7 0.2 1 206 17 38 LYS CA C 58.8 0.2 1 207 17 38 LYS CB C 32.2 0.2 1 208 17 38 LYS CD C 29.2 0.2 1 209 17 38 LYS CE C 42.0 0.2 1 210 17 38 LYS CG C 24.8 0.2 1 211 17 38 LYS N N 117.3 0.2 1 212 18 39 GLN H H 8.21 0.02 1 213 18 39 GLN HA H 4.07 0.02 1 214 18 39 GLN HB2 H 2.08 0.02 2 215 18 39 GLN HB3 H 2.12 0.02 2 216 18 39 GLN HE21 H 6.87 0.02 2 217 18 39 GLN HE22 H 7.48 0.02 2 218 18 39 GLN HG2 H 2.41 0.02 2 219 18 39 GLN HG3 H 2.50 0.02 2 220 18 39 GLN C C 177.8 0.2 1 221 18 39 GLN CA C 58.1 0.2 1 222 18 39 GLN CB C 28.7 0.2 1 223 18 39 GLN CD C 180.1 0.2 1 224 18 39 GLN CG C 33.9 0.2 1 225 18 39 GLN N N 118.3 0.2 1 226 18 39 GLN NE2 N 111.6 0.2 1 227 19 40 GLY H H 7.98 0.02 1 228 19 40 GLY HA2 H 3.87 0.02 2 229 19 40 GLY HA3 H 4.23 0.02 2 230 19 40 GLY C C 174.7 0.2 1 231 19 40 GLY CA C 45.0 0.2 1 232 19 40 GLY N N 104.5 0.2 1 233 20 41 GLY H H 7.65 0.02 1 234 20 41 GLY HA2 H 4.01 0.02 2 235 20 41 GLY HA3 H 4.13 0.02 2 236 20 41 GLY C C 175.7 0.2 1 237 20 41 GLY CA C 46.6 0.2 1 238 20 41 GLY N N 108.9 0.2 1 239 21 42 THR H H 8.27 0.02 1 240 21 42 THR HA H 4.40 0.02 1 241 21 42 THR HB H 4.19 0.02 1 242 21 42 THR HG2 H 0.88 0.02 1 243 21 42 THR C C 174.8 0.2 1 244 21 42 THR CA C 59.6 0.2 1 245 21 42 THR CB C 68.7 0.2 1 246 21 42 THR CG2 C 20.6 0.2 1 247 21 42 THR N N 110.2 0.2 1 248 22 43 GLU H H 8.45 0.02 1 249 22 43 GLU HA H 3.89 0.02 1 250 22 43 GLU HB2 H 1.87 0.02 2 251 22 43 GLU HB3 H 1.93 0.02 2 252 22 43 GLU HG2 H 2.12 0.02 2 253 22 43 GLU HG3 H 2.15 0.02 2 254 22 43 GLU C C 177.3 0.2 1 255 22 43 GLU CA C 58.6 0.2 1 256 22 43 GLU CB C 29.6 0.2 1 257 22 43 GLU CG C 36.8 0.2 1 258 22 43 GLU N N 122.7 0.2 1 259 23 44 GLY H H 8.88 0.02 1 260 23 44 GLY HA2 H 3.83 0.02 2 261 23 44 GLY HA3 H 4.04 0.02 2 262 23 44 GLY C C 174.6 0.2 1 263 23 44 GLY CA C 45.0 0.2 1 264 23 44 GLY N N 111.2 0.2 1 265 24 45 MET H H 7.64 0.02 1 266 24 45 MET HA H 4.64 0.02 1 267 24 45 MET HB2 H 2.01 0.02 2 268 24 45 MET HB3 H 2.21 0.02 2 269 24 45 MET HE H 1.99 0.02 1 270 24 45 MET HG2 H 2.39 0.02 2 271 24 45 MET HG3 H 2.42 0.02 2 272 24 45 MET C C 175.7 0.2 1 273 24 45 MET CA C 55.8 0.2 1 274 24 45 MET CB C 34.4 0.2 1 275 24 45 MET CE C 17.1 0.2 1 276 24 45 MET CG C 33.2 0.2 1 277 24 45 MET N N 118.8 0.2 1 278 25 46 CYS H H 8.38 0.02 1 279 25 46 CYS HA H 4.64 0.02 1 280 25 46 CYS HB2 H 2.57 0.02 2 281 25 46 CYS HB3 H 2.70 0.02 2 282 25 46 CYS C C 173.0 0.2 1 283 25 46 CYS CA C 58.2 0.2 1 284 25 46 CYS CB C 30.3 0.2 1 285 25 46 CYS N N 118.4 0.2 1 286 26 47 LEU H H 9.02 0.02 1 287 26 47 LEU HA H 4.29 0.02 1 288 26 47 LEU HB2 H 0.88 0.02 2 289 26 47 LEU HB3 H 1.91 0.02 2 290 26 47 LEU HD1 H 0.21 0.02 1 291 26 47 LEU HD2 H 0.64 0.02 1 292 26 47 LEU HG H 1.08 0.02 1 293 26 47 LEU C C 173.6 0.2 1 294 26 47 LEU CA C 54.2 0.2 1 295 26 47 LEU CB C 43.0 0.2 1 296 26 47 LEU CD1 C 22.6 0.2 1 297 26 47 LEU CD2 C 26.0 0.2 1 298 26 47 LEU CG C 27.0 0.2 1 299 26 47 LEU N N 123.9 0.2 1 300 27 48 ARG H H 9.17 0.02 1 301 27 48 ARG HA H 5.28 0.02 1 302 27 48 ARG HB2 H 1.28 0.02 2 303 27 48 ARG HB3 H 1.44 0.02 2 304 27 48 ARG HD2 H 2.75 0.02 2 305 27 48 ARG HD3 H 3.44 0.02 2 306 27 48 ARG HE H 9.05 0.02 1 307 27 48 ARG C C 176.0 0.2 1 308 27 48 ARG CA C 54.4 0.2 1 309 27 48 ARG CB C 30.8 0.2 1 310 27 48 ARG CD C 41.4 0.2 1 311 27 48 ARG CG C 27.6 0.2 1 312 27 48 ARG N N 129.4 0.2 1 313 27 48 ARG NE N 80.6 0.2 1 314 28 49 LEU H H 7.55 0.02 1 315 28 49 LEU HA H 5.23 0.02 1 316 28 49 LEU HB2 H 1.19 0.02 2 317 28 49 LEU HB3 H 1.29 0.02 2 318 28 49 LEU HD1 H 0.37 0.02 1 319 28 49 LEU HD2 H 0.75 0.02 1 320 28 49 LEU HG H 1.36 0.02 1 321 28 49 LEU C C 175.6 0.2 1 322 28 49 LEU CA C 52.0 0.2 1 323 28 49 LEU CB C 45.7 0.2 1 324 28 49 LEU CD1 C 26.5 0.2 1 325 28 49 LEU CD2 C 24.4 0.2 1 326 28 49 LEU CG C 27.5 0.2 1 327 28 49 LEU N N 125.7 0.2 1 328 29 50 ALA H H 8.31 0.02 1 329 29 50 ALA HA H 3.65 0.02 1 330 29 50 ALA HB H 0.54 0.02 1 331 29 50 ALA C C 173.7 0.2 1 332 29 50 ALA CA C 50.6 0.2 1 333 29 50 ALA CB C 22.4 0.2 1 334 29 50 ALA N N 120.8 0.2 1 335 30 51 ALA H H 5.77 0.02 1 336 30 51 ALA HA H 4.91 0.02 1 337 30 51 ALA HB H 0.92 0.02 1 338 30 51 ALA C C 174.9 0.2 1 339 30 51 ALA CA C 50.9 0.2 1 340 30 51 ALA CB C 23.1 0.2 1 341 30 51 ALA N N 117.8 0.2 1 342 31 52 GLY H H 8.13 0.02 1 343 31 52 GLY HA2 H 3.69 0.02 2 344 31 52 GLY HA3 H 4.24 0.02 2 345 31 52 GLY C C 171.2 0.2 1 346 31 52 GLY CA C 44.4 0.2 1 347 31 52 GLY N N 106.4 0.2 1 348 32 53 ARG H H 8.60 0.02 1 349 32 53 ARG HA H 4.70 0.02 1 350 32 53 ARG HB2 H 1.57 0.02 2 351 32 53 ARG HB3 H 1.73 0.02 2 352 32 53 ARG HD2 H 3.06 0.02 2 353 32 53 ARG HD3 H 3.08 0.02 2 354 32 53 ARG HG2 H 1.53 0.02 2 355 32 53 ARG HG3 H 1.58 0.02 2 356 32 53 ARG C C 176.3 0.2 1 357 32 53 ARG CA C 55.0 0.2 1 358 32 53 ARG CB C 31.5 0.2 1 359 32 53 ARG CD C 43.2 0.2 1 360 32 53 ARG CG C 27.1 0.2 1 361 32 53 ARG N N 121.5 0.2 1 362 33 54 ASN H H 9.06 0.02 1 363 33 54 ASN HA H 4.94 0.02 1 364 33 54 ASN HB2 H 2.67 0.02 2 365 33 54 ASN HB3 H 2.77 0.02 2 366 33 54 ASN HD21 H 6.97 0.02 2 367 33 54 ASN HD22 H 7.63 0.02 2 368 33 54 ASN CA C 52.1 0.2 1 369 33 54 ASN CB C 38.0 0.2 1 370 33 54 ASN CG C 176.6 0.2 1 371 33 54 ASN N N 125.2 0.2 1 372 33 54 ASN ND2 N 115.6 0.2 1 373 34 55 PRO HA H 4.33 0.02 1 374 34 55 PRO HB2 H 1.92 0.02 2 375 34 55 PRO HB3 H 2.40 0.02 2 376 34 55 PRO HD2 H 3.76 0.02 2 377 34 55 PRO HD3 H 3.87 0.02 2 378 34 55 PRO HG2 H 2.01 0.02 2 379 34 55 PRO HG3 H 2.11 0.02 2 380 34 55 PRO C C 176.7 0.2 1 381 34 55 PRO CA C 65.6 0.2 1 382 34 55 PRO CB C 31.7 0.2 1 383 34 55 PRO CD C 50.7 0.2 1 384 34 55 PRO CG C 27.6 0.2 1 385 35 56 ASP H H 7.77 0.02 1 386 35 56 ASP HA H 4.50 0.02 1 387 35 56 ASP HB2 H 2.63 0.02 2 388 35 56 ASP HB3 H 3.09 0.02 2 389 35 56 ASP C C 177.0 0.2 1 390 35 56 ASP CA C 53.4 0.2 1 391 35 56 ASP CB C 39.7 0.2 1 392 35 56 ASP N N 113.6 0.2 1 393 36 57 GLY H H 8.32 0.02 1 394 36 57 GLY HA2 H 3.55 0.02 2 395 36 57 GLY HA3 H 4.42 0.02 2 396 36 57 GLY C C 174.3 0.2 1 397 36 57 GLY CA C 45.1 0.2 1 398 36 57 GLY N N 109.3 0.2 1 399 37 58 SER H H 8.23 0.02 1 400 37 58 SER HA H 4.38 0.02 1 401 37 58 SER HB2 H 3.99 0.02 2 402 37 58 SER HB3 H 4.08 0.02 2 403 37 58 SER C C 172.4 0.2 1 404 37 58 SER CA C 58.3 0.2 1 405 37 58 SER CB C 64.6 0.2 1 406 37 58 SER N N 117.1 0.2 1 407 38 59 ILE H H 8.29 0.02 1 408 38 59 ILE HA H 4.38 0.02 1 409 38 59 ILE HB H 1.45 0.02 1 410 38 59 ILE HD1 H 0.68 0.02 1 411 38 59 ILE HG12 H 0.86 0.02 2 412 38 59 ILE HG13 H 1.44 0.02 2 413 38 59 ILE HG2 H -0.11 0.02 1 414 38 59 ILE C C 174.6 0.2 1 415 38 59 ILE CA C 59.9 0.2 1 416 38 59 ILE CB C 39.3 0.2 1 417 38 59 ILE CD1 C 12.5 0.2 1 418 38 59 ILE CG1 C 27.9 0.2 1 419 38 59 ILE CG2 C 17.3 0.2 1 420 38 59 ILE N N 120.0 0.2 1 421 39 60 ASP H H 8.47 0.02 1 422 39 60 ASP HA H 4.77 0.02 1 423 39 60 ASP HB2 H 2.35 0.02 2 424 39 60 ASP HB3 H 2.41 0.02 2 425 39 60 ASP C C 174.7 0.2 1 426 39 60 ASP CA C 52.2 0.2 1 427 39 60 ASP CB C 42.8 0.2 1 428 39 60 ASP N N 126.8 0.2 1 429 40 61 TYR H H 8.23 0.02 1 430 40 61 TYR HA H 4.44 0.02 1 431 40 61 TYR HB2 H 1.66 0.02 2 432 40 61 TYR HB3 H 2.05 0.02 2 433 40 61 TYR HD1 H 6.58 0.02 3 434 40 61 TYR HE1 H 6.57 0.02 3 435 40 61 TYR C C 174.9 0.2 1 436 40 61 TYR CA C 58.1 0.2 1 437 40 61 TYR CB C 40.5 0.2 1 438 40 61 TYR CD1 C 133.2 0.2 3 439 40 61 TYR CE1 C 117.2 0.2 3 440 40 61 TYR N N 123.0 0.2 1 441 41 62 ARG H H 8.31 0.02 1 442 41 62 ARG HA H 4.66 0.02 1 443 41 62 ARG HB2 H 1.27 0.02 2 444 41 62 ARG HB3 H 1.61 0.02 2 445 41 62 ARG HD2 H 2.86 0.02 2 446 41 62 ARG HD3 H 3.00 0.02 2 447 41 62 ARG HG2 H 1.27 0.02 2 448 41 62 ARG HG3 H 1.30 0.02 2 449 41 62 ARG C C 173.8 0.2 1 450 41 62 ARG CA C 54.7 0.2 1 451 41 62 ARG CB C 33.4 0.2 1 452 41 62 ARG CD C 43.3 0.2 1 453 41 62 ARG CG C 26.9 0.2 1 454 41 62 ARG N N 120.9 0.2 1 455 42 63 MET H H 8.40 0.02 1 456 42 63 MET HA H 5.43 0.02 1 457 42 63 MET HB2 H 1.66 0.02 2 458 42 63 MET HB3 H 1.83 0.02 2 459 42 63 MET HE H 1.04 0.02 1 460 42 63 MET HG2 H 2.15 0.02 2 461 42 63 MET HG3 H 2.30 0.02 2 462 42 63 MET C C 174.6 0.2 1 463 42 63 MET CA C 53.7 0.2 1 464 42 63 MET CB C 38.0 0.2 1 465 42 63 MET CE C 16.2 0.2 1 466 42 63 MET CG C 30.5 0.2 1 467 42 63 MET N N 117.6 0.2 1 468 43 64 GLY H H 8.05 0.02 1 469 43 64 GLY HA2 H 3.83 0.02 2 470 43 64 GLY HA3 H 3.93 0.02 2 471 43 64 GLY C C 170.8 0.2 1 472 43 64 GLY CA C 44.8 0.2 1 473 43 64 GLY N N 108.7 0.2 1 474 44 65 PHE H H 8.63 0.02 1 475 44 65 PHE HA H 5.50 0.02 1 476 44 65 PHE HB2 H 2.81 0.02 2 477 44 65 PHE HB3 H 3.06 0.02 2 478 44 65 PHE HD1 H 7.17 0.02 3 479 44 65 PHE HE1 H 7.16 0.02 3 480 44 65 PHE HZ H 7.47 0.02 1 481 44 65 PHE C C 176.2 0.2 1 482 44 65 PHE CA C 58.2 0.2 1 483 44 65 PHE CB C 40.3 0.2 1 484 44 65 PHE CD1 C 131.8 0.2 3 485 44 65 PHE CE1 C 131.0 0.2 3 486 44 65 PHE CZ C 129.8 0.2 1 487 44 65 PHE N N 119.8 0.2 1 488 45 66 ASP H H 9.41 0.02 1 489 45 66 ASP HA H 4.97 0.02 1 490 45 66 ASP HB2 H 2.23 0.02 2 491 45 66 ASP HB3 H 2.60 0.02 2 492 45 66 ASP C C 174.2 0.2 1 493 45 66 ASP CA C 53.1 0.2 1 494 45 66 ASP CB C 45.6 0.2 1 495 45 66 ASP N N 121.2 0.2 1 496 46 67 ASP H H 8.01 0.02 1 497 46 67 ASP HA H 4.91 0.02 1 498 46 67 ASP HB2 H 2.36 0.02 2 499 46 67 ASP HB3 H 2.70 0.02 2 500 46 67 ASP C C 175.2 0.2 1 501 46 67 ASP CA C 53.4 0.2 1 502 46 67 ASP CB C 43.1 0.2 1 503 46 67 ASP N N 119.5 0.2 1 504 47 68 LEU H H 8.12 0.02 1 505 47 68 LEU HA H 4.34 0.02 1 506 47 68 LEU HB2 H 1.67 0.02 2 507 47 68 LEU HB3 H 1.72 0.02 2 508 47 68 LEU HD1 H 0.75 0.02 1 509 47 68 LEU HD2 H 0.81 0.02 1 510 47 68 LEU HG H 1.61 0.02 1 511 47 68 LEU C C 176.7 0.2 1 512 47 68 LEU CA C 55.2 0.2 1 513 47 68 LEU CB C 44.0 0.2 1 514 47 68 LEU CD1 C 26.4 0.2 1 515 47 68 LEU CD2 C 25.6 0.2 1 516 47 68 LEU CG C 26.4 0.2 1 517 47 68 LEU N N 120.4 0.2 1 518 48 69 THR H H 9.36 0.02 1 519 48 69 THR HA H 4.75 0.02 1 520 48 69 THR HB H 4.39 0.02 1 521 48 69 THR HG2 H 1.18 0.02 1 522 48 69 THR C C 175.5 0.2 1 523 48 69 THR CA C 60.1 0.2 1 524 48 69 THR CB C 71.7 0.2 1 525 48 69 THR CG2 C 21.1 0.2 1 526 48 69 THR N N 117.6 0.2 1 527 49 70 GLU H H 8.75 0.02 1 528 49 70 GLU HA H 4.04 0.02 1 529 49 70 GLU HB2 H 1.99 0.02 2 530 49 70 GLU HB3 H 2.05 0.02 2 531 49 70 GLU HG2 H 2.27 0.02 2 532 49 70 GLU HG3 H 2.29 0.02 2 533 49 70 GLU C C 176.4 0.2 1 534 49 70 GLU CA C 58.7 0.2 1 535 49 70 GLU CB C 29.6 0.2 1 536 49 70 GLU CG C 36.1 0.2 1 537 49 70 GLU N N 119.7 0.2 1 538 50 71 ASP H H 7.95 0.02 1 539 50 71 ASP HA H 4.60 0.02 1 540 50 71 ASP HB2 H 2.53 0.02 2 541 50 71 ASP HB3 H 2.65 0.02 2 542 50 71 ASP C C 175.9 0.2 1 543 50 71 ASP CA C 54.4 0.2 1 544 50 71 ASP CB C 41.6 0.2 1 545 50 71 ASP N N 115.9 0.2 1 546 51 72 ASP H H 7.04 0.02 1 547 51 72 ASP HA H 4.54 0.02 1 548 51 72 ASP HB2 H 2.33 0.02 2 549 51 72 ASP HB3 H 2.57 0.02 2 550 51 72 ASP C C 177.3 0.2 1 551 51 72 ASP CA C 56.5 0.2 1 552 51 72 ASP CB C 42.0 0.2 1 553 51 72 ASP N N 117.5 0.2 1 554 52 73 ILE H H 8.83 0.02 1 555 52 73 ILE HA H 4.11 0.02 1 556 52 73 ILE HB H 2.12 0.02 1 557 52 73 ILE HD1 H 0.88 0.02 1 558 52 73 ILE HG12 H 1.43 0.02 2 559 52 73 ILE HG13 H 1.45 0.02 2 560 52 73 ILE HG2 H 0.83 0.02 1 561 52 73 ILE C C 174.5 0.2 1 562 52 73 ILE CA C 61.5 0.2 1 563 52 73 ILE CB C 37.0 0.2 1 564 52 73 ILE CD1 C 13.5 0.2 1 565 52 73 ILE CG1 C 30.4 0.2 1 566 52 73 ILE CG2 C 18.9 0.2 1 567 52 73 ILE N N 123.5 0.2 1 568 53 74 ARG H H 8.18 0.02 1 569 53 74 ARG HA H 5.38 0.02 1 570 53 74 ARG HB2 H 1.60 0.02 2 571 53 74 ARG HB3 H 1.83 0.02 2 572 53 74 ARG HD2 H 3.04 0.02 2 573 53 74 ARG HD3 H 3.19 0.02 2 574 53 74 ARG HG2 H 1.46 0.02 2 575 53 74 ARG HG3 H 1.60 0.02 2 576 53 74 ARG C C 175.5 0.2 1 577 53 74 ARG CA C 54.3 0.2 1 578 53 74 ARG CB C 32.7 0.2 1 579 53 74 ARG CD C 44.0 0.2 1 580 53 74 ARG CG C 26.6 0.2 1 581 53 74 ARG N N 125.9 0.2 1 582 54 75 LEU H H 8.97 0.02 1 583 54 75 LEU HA H 4.83 0.02 1 584 54 75 LEU HB2 H 1.58 0.02 2 585 54 75 LEU HB3 H 1.77 0.02 2 586 54 75 LEU HD1 H 0.88 0.02 1 587 54 75 LEU HD2 H 0.90 0.02 1 588 54 75 LEU HG H 1.52 0.02 1 589 54 75 LEU C C 174.7 0.2 1 590 54 75 LEU CA C 54.3 0.2 1 591 54 75 LEU CB C 45.4 0.2 1 592 54 75 LEU CD1 C 27.1 0.2 1 593 54 75 LEU CD2 C 25.5 0.2 1 594 54 75 LEU CG C 26.8 0.2 1 595 54 75 LEU N N 124.1 0.2 1 596 55 76 THR H H 8.45 0.02 1 597 55 76 THR HA H 5.38 0.02 1 598 55 76 THR HB H 3.89 0.02 1 599 55 76 THR HG2 H 1.06 0.02 1 600 55 76 THR C C 174.5 0.2 1 601 55 76 THR CA C 60.7 0.2 1 602 55 76 THR CB C 70.6 0.2 1 603 55 76 THR CG2 C 21.2 0.2 1 604 55 76 THR N N 115.2 0.2 1 605 56 77 SER H H 8.78 0.02 1 606 56 77 SER HA H 4.71 0.02 1 607 56 77 SER HB2 H 3.57 0.02 2 608 56 77 SER HB3 H 3.83 0.02 2 609 56 77 SER C C 173.8 0.2 1 610 56 77 SER CA C 57.4 0.2 1 611 56 77 SER CB C 64.4 0.2 1 612 56 77 SER N N 120.0 0.2 1 613 57 78 GLU H H 9.18 0.02 1 614 57 78 GLU HA H 3.80 0.02 1 615 57 78 GLU HB2 H 1.82 0.02 2 616 57 78 GLU HB3 H 2.14 0.02 2 617 57 78 GLU HG2 H 1.98 0.02 2 618 57 78 GLU HG3 H 2.27 0.02 2 619 57 78 GLU C C 175.7 0.2 1 620 57 78 GLU CA C 56.5 0.2 1 621 57 78 GLU CB C 27.3 0.2 1 622 57 78 GLU CG C 35.0 0.2 1 623 57 78 GLU N N 124.7 0.2 1 624 58 79 GLY H H 8.34 0.02 1 625 58 79 GLY HA2 H 3.52 0.02 2 626 58 79 GLY HA3 H 4.12 0.02 2 627 58 79 GLY C C 173.8 0.2 1 628 58 79 GLY CA C 45.1 0.2 1 629 58 79 GLY N N 101.7 0.2 1 630 59 80 VAL H H 8.07 0.02 1 631 59 80 VAL HA H 4.07 0.02 1 632 59 80 VAL HB H 2.33 0.02 1 633 59 80 VAL HG1 H 0.91 0.02 1 634 59 80 VAL HG2 H 0.89 0.02 1 635 59 80 VAL C C 174.6 0.2 1 636 59 80 VAL CA C 61.7 0.2 1 637 59 80 VAL CB C 33.3 0.2 1 638 59 80 VAL CG1 C 22.4 0.2 1 639 59 80 VAL CG2 C 22.0 0.2 1 640 59 80 VAL N N 123.2 0.2 1 641 60 81 GLU H H 8.55 0.02 1 642 60 81 GLU HA H 4.77 0.02 1 643 60 81 GLU HB2 H 1.98 0.02 2 644 60 81 GLU HB3 H 2.12 0.02 2 645 60 81 GLU HG2 H 2.19 0.02 2 646 60 81 GLU HG3 H 2.26 0.02 2 647 60 81 GLU C C 174.7 0.2 1 648 60 81 GLU CA C 56.0 0.2 1 649 60 81 GLU CB C 30.8 0.2 1 650 60 81 GLU CG C 36.1 0.2 1 651 60 81 GLU N N 127.3 0.2 1 652 61 82 ILE H H 9.17 0.02 1 653 61 82 ILE HA H 5.20 0.02 1 654 61 82 ILE HB H 1.55 0.02 1 655 61 82 ILE HD1 H 0.85 0.02 1 656 61 82 ILE HG12 H 1.01 0.02 2 657 61 82 ILE HG13 H 1.60 0.02 2 658 61 82 ILE HG2 H 0.62 0.02 1 659 61 82 ILE C C 175.8 0.2 1 660 61 82 ILE CA C 59.4 0.2 1 661 61 82 ILE CB C 41.2 0.2 1 662 61 82 ILE CD1 C 15.4 0.2 1 663 61 82 ILE CG1 C 28.6 0.2 1 664 61 82 ILE CG2 C 18.0 0.2 1 665 61 82 ILE N N 127.6 0.2 1 666 62 83 VAL H H 8.73 0.02 1 667 62 83 VAL HA H 5.48 0.02 1 668 62 83 VAL HB H 1.81 0.02 1 669 62 83 VAL HG1 H 0.88 0.02 1 670 62 83 VAL HG2 H 0.56 0.02 1 671 62 83 VAL C C 174.3 0.2 1 672 62 83 VAL CA C 58.2 0.2 1 673 62 83 VAL CB C 35.2 0.2 1 674 62 83 VAL CG1 C 24.3 0.2 1 675 62 83 VAL CG2 C 17.6 0.2 1 676 62 83 VAL N N 118.1 0.2 1 677 63 84 ILE H H 8.32 0.02 1 678 63 84 ILE HA H 4.31 0.02 1 679 63 84 ILE HB H 1.41 0.02 1 680 63 84 ILE HD1 H 0.41 0.02 1 681 63 84 ILE HG12 H 0.72 0.02 2 682 63 84 ILE HG13 H 1.31 0.02 2 683 63 84 ILE HG2 H 0.91 0.02 1 684 63 84 ILE C C 174.6 0.2 1 685 63 84 ILE CA C 60.1 0.2 1 686 63 84 ILE CB C 43.4 0.2 1 687 63 84 ILE CD1 C 14.4 0.2 1 688 63 84 ILE CG1 C 28.0 0.2 1 689 63 84 ILE CG2 C 18.4 0.2 1 690 63 84 ILE N N 120.1 0.2 1 691 64 85 ALA H H 9.17 0.02 1 692 64 85 ALA HA H 4.81 0.02 1 693 64 85 ALA HB H 1.51 0.02 1 694 64 85 ALA CA C 51.5 0.2 1 695 64 85 ALA CB C 17.1 0.2 1 696 64 85 ALA N N 130.6 0.2 1 697 65 86 PRO HA H 4.16 0.02 1 698 65 86 PRO HB2 H 1.93 0.02 2 699 65 86 PRO HB3 H 2.29 0.02 2 700 65 86 PRO HD2 H 3.70 0.02 2 701 65 86 PRO HD3 H 3.91 0.02 2 702 65 86 PRO HG2 H 2.08 0.02 2 703 65 86 PRO HG3 H 2.11 0.02 2 704 65 86 PRO C C 178.0 0.2 1 705 65 86 PRO CA C 65.5 0.2 1 706 65 86 PRO CB C 31.9 0.2 1 707 65 86 PRO CD C 50.3 0.2 1 708 65 86 PRO CG C 28.0 0.2 1 709 66 87 ASP H H 8.27 0.02 1 710 66 87 ASP HA H 4.20 0.02 1 711 66 87 ASP HB2 H 1.38 0.02 2 712 66 87 ASP HB3 H 2.11 0.02 2 713 66 87 ASP C C 177.2 0.2 1 714 66 87 ASP CA C 55.8 0.2 1 715 66 87 ASP CB C 40.0 0.2 1 716 66 87 ASP N N 113.4 0.2 1 717 67 88 TYR H H 7.87 0.02 1 718 67 88 TYR HA H 4.85 0.02 1 719 67 88 TYR HB2 H 2.72 0.02 2 720 67 88 TYR HB3 H 3.32 0.02 2 721 67 88 TYR HD1 H 7.31 0.02 3 722 67 88 TYR HE1 H 7.04 0.02 3 723 67 88 TYR C C 175.8 0.2 1 724 67 88 TYR CA C 56.7 0.2 1 725 67 88 TYR CB C 39.1 0.2 1 726 67 88 TYR CD1 C 133.0 0.2 3 727 67 88 TYR CE1 C 119.4 0.2 3 728 67 88 TYR N N 114.4 0.2 1 729 68 89 VAL H H 7.21 0.02 1 730 68 89 VAL HA H 3.48 0.02 1 731 68 89 VAL HB H 2.09 0.02 1 732 68 89 VAL HG1 H 0.99 0.02 1 733 68 89 VAL HG2 H 1.11 0.02 1 734 68 89 VAL C C 177.1 0.2 1 735 68 89 VAL CA C 67.1 0.2 1 736 68 89 VAL CB C 32.0 0.2 1 737 68 89 VAL CG1 C 21.0 0.2 1 738 68 89 VAL CG2 C 23.2 0.2 1 739 68 89 VAL N N 120.1 0.2 1 740 69 90 SER H H 8.59 0.02 1 741 69 90 SER HA H 4.27 0.02 1 742 69 90 SER HB2 H 3.91 0.02 2 743 69 90 SER HB3 H 3.95 0.02 2 744 69 90 SER C C 176.4 0.2 1 745 69 90 SER CA C 61.1 0.2 1 746 69 90 SER CB C 62.3 0.2 1 747 69 90 SER N N 112.4 0.2 1 748 70 91 LEU H H 7.33 0.02 1 749 70 91 LEU HA H 4.32 0.02 1 750 70 91 LEU HB2 H 1.32 0.02 2 751 70 91 LEU HB3 H 1.70 0.02 2 752 70 91 LEU HD1 H 0.83 0.02 1 753 70 91 LEU HD2 H 0.74 0.02 1 754 70 91 LEU HG H 1.68 0.02 1 755 70 91 LEU C C 177.3 0.2 1 756 70 91 LEU CA C 56.2 0.2 1 757 70 91 LEU CB C 43.5 0.2 1 758 70 91 LEU CD1 C 25.7 0.2 1 759 70 91 LEU CD2 C 23.5 0.2 1 760 70 91 LEU CG C 27.4 0.2 1 761 70 91 LEU N N 119.5 0.2 1 762 71 92 LEU H H 7.43 0.02 1 763 71 92 LEU HA H 4.61 0.02 1 764 71 92 LEU HB2 H 1.59 0.02 2 765 71 92 LEU HB3 H 1.64 0.02 2 766 71 92 LEU HD1 H 0.63 0.02 1 767 71 92 LEU HD2 H 0.95 0.02 1 768 71 92 LEU HG H 1.52 0.02 1 769 71 92 LEU C C 177.3 0.2 1 770 71 92 LEU CA C 54.7 0.2 1 771 71 92 LEU CB C 43.9 0.2 1 772 71 92 LEU CD1 C 26.8 0.2 1 773 71 92 LEU CD2 C 23.7 0.2 1 774 71 92 LEU CG C 28.0 0.2 1 775 71 92 LEU N N 117.2 0.2 1 776 72 93 ASP H H 7.85 0.02 1 777 72 93 ASP HA H 4.62 0.02 1 778 72 93 ASP HB2 H 2.63 0.02 2 779 72 93 ASP HB3 H 3.00 0.02 2 780 72 93 ASP C C 176.7 0.2 1 781 72 93 ASP CA C 56.6 0.2 1 782 72 93 ASP CB C 41.1 0.2 1 783 72 93 ASP N N 120.8 0.2 1 784 73 94 GLN H H 9.27 0.02 1 785 73 94 GLN HA H 3.86 0.02 1 786 73 94 GLN HB2 H 2.28 0.02 2 787 73 94 GLN HB3 H 2.37 0.02 2 788 73 94 GLN HE21 H 6.78 0.02 2 789 73 94 GLN HE22 H 7.70 0.02 2 790 73 94 GLN HG2 H 2.25 0.02 2 791 73 94 GLN HG3 H 2.34 0.02 2 792 73 94 GLN C C 174.9 0.2 1 793 73 94 GLN CA C 57.2 0.2 1 794 73 94 GLN CB C 26.5 0.2 1 795 73 94 GLN CD C 180.7 0.2 1 796 73 94 GLN CG C 34.3 0.2 1 797 73 94 GLN N N 118.5 0.2 1 798 73 94 GLN NE2 N 113.2 0.2 1 799 74 95 THR H H 7.72 0.02 1 800 74 95 THR HA H 4.92 0.02 1 801 74 95 THR HB H 4.44 0.02 1 802 74 95 THR HG2 H 1.24 0.02 1 803 74 95 THR C C 172.8 0.2 1 804 74 95 THR CA C 63.2 0.2 1 805 74 95 THR CB C 69.7 0.2 1 806 74 95 THR CG2 C 22.4 0.2 1 807 74 95 THR N N 115.6 0.2 1 808 75 96 THR H H 8.44 0.02 1 809 75 96 THR HA H 4.80 0.02 1 810 75 96 THR HB H 3.82 0.02 1 811 75 96 THR HG2 H 0.85 0.02 1 812 75 96 THR C C 172.0 0.2 1 813 75 96 THR CA C 60.8 0.2 1 814 75 96 THR CB C 71.2 0.2 1 815 75 96 THR CG2 C 21.0 0.2 1 816 75 96 THR N N 121.1 0.2 1 817 76 97 LEU H H 8.68 0.02 1 818 76 97 LEU HA H 4.70 0.02 1 819 76 97 LEU HB2 H 0.94 0.02 2 820 76 97 LEU HB3 H 1.81 0.02 2 821 76 97 LEU HD1 H -0.04 0.02 1 822 76 97 LEU HD2 H 0.50 0.02 1 823 76 97 LEU HG H 1.18 0.02 1 824 76 97 LEU C C 172.3 0.2 1 825 76 97 LEU CA C 53.4 0.2 1 826 76 97 LEU CB C 44.0 0.2 1 827 76 97 LEU CD1 C 22.1 0.2 1 828 76 97 LEU CD2 C 25.1 0.2 1 829 76 97 LEU CG C 26.8 0.2 1 830 76 97 LEU N N 130.0 0.2 1 831 77 98 ASP H H 9.01 0.02 1 832 77 98 ASP HA H 5.48 0.02 1 833 77 98 ASP HB2 H 2.21 0.02 2 834 77 98 ASP HB3 H 2.58 0.02 2 835 77 98 ASP C C 174.2 0.2 1 836 77 98 ASP CA C 50.1 0.2 1 837 77 98 ASP CB C 46.1 0.2 1 838 77 98 ASP N N 126.7 0.2 1 839 78 99 TYR H H 9.06 0.02 1 840 78 99 TYR HA H 5.06 0.02 1 841 78 99 TYR HB2 H 2.19 0.02 2 842 78 99 TYR HB3 H 2.32 0.02 2 843 78 99 TYR HD1 H 5.88 0.02 3 844 78 99 TYR HE1 H 5.97 0.02 3 845 78 99 TYR C C 173.9 0.2 1 846 78 99 TYR CA C 57.5 0.2 1 847 78 99 TYR CB C 41.0 0.2 1 848 78 99 TYR CD1 C 132.8 0.2 3 849 78 99 TYR CE1 C 117.3 0.2 3 850 78 99 TYR N N 125.9 0.2 1 851 79 100 VAL H H 8.24 0.02 1 852 79 100 VAL HA H 4.42 0.02 1 853 79 100 VAL HB H 1.86 0.02 1 854 79 100 VAL HG1 H 0.70 0.02 1 855 79 100 VAL HG2 H 0.64 0.02 1 856 79 100 VAL C C 173.4 0.2 1 857 79 100 VAL CA C 59.3 0.2 1 858 79 100 VAL CB C 36.8 0.2 1 859 79 100 VAL CG1 C 21.6 0.2 1 860 79 100 VAL CG2 C 19.4 0.2 1 861 79 100 VAL N N 119.7 0.2 1 862 80 101 GLU H H 8.25 0.02 1 863 80 101 GLU HA H 3.55 0.02 1 864 80 101 GLU HB2 H 0.86 0.02 2 865 80 101 GLU HB3 H 1.61 0.02 2 866 80 101 GLU HG2 H 0.84 0.02 2 867 80 101 GLU HG3 H 1.58 0.02 2 868 80 101 GLU C C 175.8 0.2 1 869 80 101 GLU CA C 54.8 0.2 1 870 80 101 GLU CB C 29.2 0.2 1 871 80 101 GLU CG C 36.2 0.2 1 872 80 101 GLU N N 125.5 0.2 1 873 81 102 LEU H H 8.06 0.02 1 874 81 102 LEU HA H 4.12 0.02 1 875 81 102 LEU HB2 H 1.39 0.02 2 876 81 102 LEU HB3 H 1.46 0.02 2 877 81 102 LEU HD1 H 0.57 0.02 1 878 81 102 LEU HD2 H 0.61 0.02 1 879 81 102 LEU HG H 1.43 0.02 1 880 81 102 LEU C C 176.9 0.2 1 881 81 102 LEU CA C 56.4 0.2 1 882 81 102 LEU CB C 42.8 0.2 1 883 81 102 LEU CD1 C 24.6 0.2 1 884 81 102 LEU CD2 C 23.5 0.2 1 885 81 102 LEU N N 129.9 0.2 1 886 82 103 GLU H H 7.77 0.02 1 887 82 103 GLU HA H 4.50 0.02 1 888 82 103 GLU HB2 H 1.57 0.02 2 889 82 103 GLU HB3 H 2.03 0.02 2 890 82 103 GLU HG2 H 2.08 0.02 2 891 82 103 GLU HG3 H 2.15 0.02 2 892 82 103 GLU CA C 53.8 0.2 1 893 82 103 GLU CB C 30.3 0.2 1 894 82 103 GLU CG C 36.1 0.2 1 895 82 103 GLU N N 117.3 0.2 1 896 83 104 PRO HA H 4.08 0.02 1 897 83 104 PRO HB2 H 1.82 0.02 2 898 83 104 PRO HB3 H 2.19 0.02 2 899 83 104 PRO HD2 H 3.51 0.02 2 900 83 104 PRO HD3 H 3.69 0.02 2 901 83 104 PRO C C 178.6 0.2 1 902 83 104 PRO CA C 64.9 0.2 1 903 83 104 PRO CB C 30.9 0.2 1 904 83 104 PRO CD C 49.7 0.2 1 905 83 104 PRO CG C 27.7 0.2 1 906 84 105 GLY H H 10.35 0.02 1 907 84 105 GLY HA2 H 3.72 0.02 2 908 84 105 GLY HA3 H 4.16 0.02 2 909 84 105 GLY C C 178.3 0.2 1 910 84 105 GLY CA C 45.6 0.2 1 911 84 105 GLY N N 115.6 0.2 1 912 85 106 GLN H H 8.56 0.02 1 913 85 106 GLN HA H 4.62 0.02 1 914 85 106 GLN HB2 H 1.87 0.02 2 915 85 106 GLN HB3 H 1.99 0.02 2 916 85 106 GLN HE21 H 6.81 0.02 2 917 85 106 GLN HE22 H 7.53 0.02 2 918 85 106 GLN HG2 H 2.09 0.02 2 919 85 106 GLN HG3 H 2.22 0.02 2 920 85 106 GLN C C 173.0 0.2 1 921 85 106 GLN CA C 54.1 0.2 1 922 85 106 GLN CB C 29.6 0.2 1 923 85 106 GLN CD C 180.3 0.2 1 924 85 106 GLN CG C 32.8 0.2 1 925 85 106 GLN N N 122.2 0.2 1 926 85 106 GLN NE2 N 112.8 0.2 1 927 86 107 PHE H H 8.42 0.02 1 928 86 107 PHE HA H 4.90 0.02 1 929 86 107 PHE HB2 H 1.57 0.02 2 930 86 107 PHE HB3 H 2.56 0.02 2 931 86 107 PHE HD1 H 6.58 0.02 3 932 86 107 PHE HE1 H 7.15 0.02 3 933 86 107 PHE C C 175.9 0.2 1 934 86 107 PHE CA C 56.3 0.2 1 935 86 107 PHE CB C 40.3 0.2 1 936 86 107 PHE CD1 C 131.7 0.2 3 937 86 107 PHE CE1 C 131.0 0.2 3 938 86 107 PHE N N 124.1 0.2 1 939 87 108 HIS H H 8.61 0.02 1 940 87 108 HIS HA H 4.77 0.02 1 941 87 108 HIS HB2 H 2.65 0.02 2 942 87 108 HIS HB3 H 3.14 0.02 2 943 87 108 HIS HD2 H 6.71 0.02 1 944 87 108 HIS C C 174.8 0.2 1 945 87 108 HIS CA C 54.8 0.2 1 946 87 108 HIS CB C 35.3 0.2 1 947 87 108 HIS CD2 C 119.7 0.2 1 948 87 108 HIS N N 118.5 0.2 1 949 88 109 PHE H H 8.82 0.02 1 950 88 109 PHE HA H 5.47 0.02 1 951 88 109 PHE HB2 H 2.89 0.02 2 952 88 109 PHE HB3 H 2.95 0.02 2 953 88 109 PHE HD1 H 7.38 0.02 3 954 88 109 PHE HE1 H 7.21 0.02 3 955 88 109 PHE HZ H 6.72 0.02 1 956 88 109 PHE C C 176.1 0.2 1 957 88 109 PHE CA C 59.1 0.2 1 958 88 109 PHE CB C 39.6 0.2 1 959 88 109 PHE CD1 C 132.3 0.2 3 960 88 109 PHE CE1 C 130.7 0.2 3 961 88 109 PHE CZ C 129.8 0.2 1 962 88 109 PHE N N 120.3 0.2 1 963 89 110 ILE H H 8.61 0.02 1 964 89 110 ILE HA H 4.64 0.02 1 965 89 110 ILE HB H 1.59 0.02 1 966 89 110 ILE HD1 H 0.77 0.02 1 967 89 110 ILE HG12 H 0.90 0.02 2 968 89 110 ILE HG13 H 1.41 0.02 2 969 89 110 ILE HG2 H 0.76 0.02 1 970 89 110 ILE C C 172.5 0.2 1 971 89 110 ILE CA C 59.3 0.2 1 972 89 110 ILE CB C 41.9 0.2 1 973 89 110 ILE CD1 C 13.9 0.2 1 974 89 110 ILE CG1 C 26.7 0.2 1 975 89 110 ILE CG2 C 17.4 0.2 1 976 89 110 ILE N N 119.2 0.2 1 977 90 111 PHE H H 8.60 0.02 1 978 90 111 PHE HA H 4.65 0.02 1 979 90 111 PHE HB2 H 1.85 0.02 2 980 90 111 PHE HB3 H 2.43 0.02 2 981 90 111 PHE HD1 H 6.84 0.02 3 982 90 111 PHE HE1 H 6.99 0.02 3 983 90 111 PHE C C 175.5 0.2 1 984 90 111 PHE CA C 56.9 0.2 1 985 90 111 PHE CB C 39.6 0.2 1 986 90 111 PHE CD1 C 132.1 0.2 3 987 90 111 PHE CE1 C 130.3 0.2 3 988 90 111 PHE N N 124.3 0.2 1 989 91 112 LEU H H 9.34 0.02 1 990 91 112 LEU HA H 4.60 0.02 1 991 91 112 LEU HB2 H 1.42 0.02 2 992 91 112 LEU HB3 H 1.85 0.02 2 993 91 112 LEU HD1 H 0.83 0.02 1 994 91 112 LEU HD2 H 0.82 0.02 1 995 91 112 LEU HG H 1.53 0.02 1 996 91 112 LEU C C 175.2 0.2 1 997 91 112 LEU CA C 53.8 0.2 1 998 91 112 LEU CB C 42.4 0.2 1 999 91 112 LEU CD1 C 25.5 0.2 1 1000 91 112 LEU CD2 C 24.0 0.2 1 1001 91 112 LEU CG C 26.7 0.2 1 1002 91 112 LEU N N 125.3 0.2 1 1003 92 113 ASN H H 8.58 0.02 1 1004 92 113 ASN HA H 5.23 0.02 1 1005 92 113 ASN HB2 H 2.72 0.02 2 1006 92 113 ASN HB3 H 3.03 0.02 2 1007 92 113 ASN HD21 H 6.84 0.02 2 1008 92 113 ASN HD22 H 7.71 0.02 2 1009 92 113 ASN CA C 50.4 0.2 1 1010 92 113 ASN CB C 41.8 0.2 1 1011 92 113 ASN CG C 175.8 0.2 1 1012 92 113 ASN N N 123.0 0.2 1 1013 92 113 ASN ND2 N 113.4 0.2 1 1014 93 114 PRO HA H 4.11 0.02 1 1015 93 114 PRO HB2 H 1.90 0.02 2 1016 93 114 PRO HB3 H 2.18 0.02 2 1017 93 114 PRO HD2 H 3.70 0.02 2 1018 93 114 PRO HD3 H 3.74 0.02 2 1019 93 114 PRO HG2 H 1.89 0.02 2 1020 93 114 PRO HG3 H 1.91 0.02 2 1021 93 114 PRO C C 176.9 0.2 1 1022 93 114 PRO CA C 63.9 0.2 1 1023 93 114 PRO CB C 32.2 0.2 1 1024 93 114 PRO CD C 51.4 0.2 1 1025 93 114 PRO CG C 27.0 0.2 1 1026 94 115 ARG H H 8.27 0.02 1 1027 94 115 ARG HA H 4.25 0.02 1 1028 94 115 ARG HB2 H 1.75 0.02 2 1029 94 115 ARG HB3 H 1.86 0.02 2 1030 94 115 ARG HD2 H 3.17 0.02 2 1031 94 115 ARG HD3 H 3.20 0.02 2 1032 94 115 ARG HG2 H 1.57 0.02 2 1033 94 115 ARG HG3 H 1.59 0.02 2 1034 94 115 ARG C C 176.2 0.2 1 1035 94 115 ARG CA C 56.5 0.2 1 1036 94 115 ARG CB C 30.1 0.2 1 1037 94 115 ARG CD C 43.3 0.2 1 1038 94 115 ARG CG C 27.2 0.2 1 1039 94 115 ARG N N 117.3 0.2 1 1040 95 116 ASP H H 8.05 0.02 1 1041 95 116 ASP HA H 4.89 0.02 1 1042 95 116 ASP HB2 H 2.68 0.02 2 1043 95 116 ASP HB3 H 3.07 0.02 2 1044 95 116 ASP CA C 51.9 0.2 1 1045 95 116 ASP CB C 41.8 0.2 1 1046 95 116 ASP N N 122.1 0.2 1 1047 96 117 PRO HA H 4.53 0.02 1 1048 96 117 PRO HB2 H 2.04 0.02 2 1049 96 117 PRO HB3 H 2.32 0.02 2 1050 96 117 PRO HD2 H 3.88 0.02 2 1051 96 117 PRO HD3 H 3.91 0.02 2 1052 96 117 PRO HG2 H 2.01 0.02 2 1053 96 117 PRO HG3 H 2.04 0.02 2 1054 96 117 PRO C C 177.4 0.2 1 1055 96 117 PRO CA C 64.1 0.2 1 1056 96 117 PRO CB C 32.0 0.2 1 1057 96 117 PRO CD C 50.9 0.2 1 1058 96 117 PRO CG C 27.1 0.2 1 1059 97 118 THR H H 8.38 0.02 1 1060 97 118 THR HA H 4.23 0.02 1 1061 97 118 THR HB H 4.27 0.02 1 1062 97 118 THR HG2 H 1.18 0.02 1 1063 97 118 THR C C 174.3 0.2 1 1064 97 118 THR CA C 62.2 0.2 1 1065 97 118 THR CB C 69.6 0.2 1 1066 97 118 THR CG2 C 21.6 0.2 1 1067 97 118 THR N N 111.8 0.2 1 1068 98 119 TYR H H 8.00 0.02 1 1069 98 119 TYR HA H 4.47 0.02 1 1070 98 119 TYR HB2 H 2.93 0.02 2 1071 98 119 TYR HB3 H 3.18 0.02 2 1072 98 119 TYR HD1 H 7.06 0.02 3 1073 98 119 TYR HE1 H 6.74 0.02 3 1074 98 119 TYR C C 175.0 0.2 1 1075 98 119 TYR CA C 58.5 0.2 1 1076 98 119 TYR CB C 38.9 0.2 1 1077 98 119 TYR CD1 C 133.2 0.2 3 1078 98 119 TYR CE1 C 117.8 0.2 3 1079 98 119 TYR N N 123.8 0.2 1 1080 99 120 ARG H H 7.79 0.02 1 1081 99 120 ARG HA H 4.55 0.02 1 1082 99 120 ARG HB2 H 1.58 0.02 2 1083 99 120 ARG HB3 H 1.67 0.02 2 1084 99 120 ARG HD2 H 3.13 0.02 2 1085 99 120 ARG HD3 H 3.18 0.02 2 1086 99 120 ARG HG2 H 1.54 0.02 2 1087 99 120 ARG HG3 H 1.57 0.02 2 1088 99 120 ARG CA C 52.4 0.2 1 1089 99 120 ARG CB C 31.0 0.2 1 1090 99 120 ARG CD C 43.3 0.2 1 1091 99 120 ARG CG C 26.5 0.2 1 1092 99 120 ARG N N 126.7 0.2 1 1093 103 124 GLY C C 173.7 0.2 1 1094 104 125 GLY H H 7.99 0.02 1 1095 104 125 GLY CA C 45.8 0.2 1 1096 104 125 GLY N N 115.1 0.2 1 stop_ save_