data_17493 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the MoCVNH-LysM module from the rice blast fungus Magnaporthe oryzae protein (MGG_03307) ; _BMRB_accession_number 17493 _BMRB_flat_file_name bmr17493.str _Entry_type original _Submission_date 2011-02-26 _Accession_date 2011-02-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'a type III CVNH' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koharudin Leonardus M.I. . 2 Viscomi Arturo R. . 3 Montanini Barbara . . 4 Kershaw Michael J. . 5 Talbot Nicholas J. . 6 Ottonello Simone . . 7 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 774 "13C chemical shifts" 407 "15N chemical shifts" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 update BMRB 'update entry citation' 2011-05-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure-Function Analysis of a CVNH-LysM Lectin Expressed during Plant Infection by the Rice Blast Fungus Magnaporthe oryzae.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21565701 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koharudin Leonardus M.I. . 2 Viscomi Arturo R. . 3 Montanini Barbara . . 4 Kershaw Michael J. . 5 Talbot Nicholas J. . 6 Ottonello Simone . . 7 Gronenborn Angela M. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 19 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 662 _Page_last 674 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MoCVNH-LysM module from the rice blast fungus Magnaporthe oryzae protein MGG_03307' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MoCVNH-LysM $MoCVNH-LysM 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_MoCVNH-LysM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 18176.980 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 167 _Mol_residue_sequence ; GNYAGNFSGSSRDICLDGAR LRAECRRGDGGYSTSVIDLN RYLSNDNGHFRWVSGGGGGG GTATVTVQQGDTLRDIGRRF DCDFHEIARRNNIQNEDLIY PGQVLQVPTKGGSGGGAGNF WDSARDVRLVDGGKVLEAEL RYSGGWNRSRIYLDEHIGNR NGELIHC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASN 3 TYR 4 ALA 5 GLY 6 ASN 7 PHE 8 SER 9 GLY 10 SER 11 SER 12 ARG 13 ASP 14 ILE 15 CYS 16 LEU 17 ASP 18 GLY 19 ALA 20 ARG 21 LEU 22 ARG 23 ALA 24 GLU 25 CYS 26 ARG 27 ARG 28 GLY 29 ASP 30 GLY 31 GLY 32 TYR 33 SER 34 THR 35 SER 36 VAL 37 ILE 38 ASP 39 LEU 40 ASN 41 ARG 42 TYR 43 LEU 44 SER 45 ASN 46 ASP 47 ASN 48 GLY 49 HIS 50 PHE 51 ARG 52 TRP 53 VAL 54 SER 55 GLY 56 GLY 57 GLY 58 GLY 59 GLY 60 GLY 61 GLY 62 THR 63 ALA 64 THR 65 VAL 66 THR 67 VAL 68 GLN 69 GLN 70 GLY 71 ASP 72 THR 73 LEU 74 ARG 75 ASP 76 ILE 77 GLY 78 ARG 79 ARG 80 PHE 81 ASP 82 CYS 83 ASP 84 PHE 85 HIS 86 GLU 87 ILE 88 ALA 89 ARG 90 ARG 91 ASN 92 ASN 93 ILE 94 GLN 95 ASN 96 GLU 97 ASP 98 LEU 99 ILE 100 TYR 101 PRO 102 GLY 103 GLN 104 VAL 105 LEU 106 GLN 107 VAL 108 PRO 109 THR 110 LYS 111 GLY 112 GLY 113 SER 114 GLY 115 GLY 116 GLY 117 ALA 118 GLY 119 ASN 120 PHE 121 TRP 122 ASP 123 SER 124 ALA 125 ARG 126 ASP 127 VAL 128 ARG 129 LEU 130 VAL 131 ASP 132 GLY 133 GLY 134 LYS 135 VAL 136 LEU 137 GLU 138 ALA 139 GLU 140 LEU 141 ARG 142 TYR 143 SER 144 GLY 145 GLY 146 TRP 147 ASN 148 ARG 149 SER 150 ARG 151 ILE 152 TYR 153 LEU 154 ASP 155 GLU 156 HIS 157 ILE 158 GLY 159 ASN 160 ARG 161 ASN 162 GLY 163 GLU 164 LEU 165 ILE 166 HIS 167 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 2L9Y "Solution Structure Of The Mocvnh-Lysm Module From The Rice Blast Fungus Magnaporthe Oryzae Protein (Mgg_03307)" 100.00 167 100.00 100.00 2.49e-114 GB EHA50335 "hypothetical protein MGG_03307 [Magnaporthe oryzae 70-15]" 100.00 340 100.00 100.00 1.56e-113 GB ELQ44149 "hypothetical protein OOU_Y34scaffold00096g3 [Magnaporthe oryzae Y34]" 100.00 340 100.00 100.00 1.56e-113 GB ELQ65722 "hypothetical protein OOW_P131scaffold00459g5 [Magnaporthe oryzae P131]" 100.00 341 100.00 100.00 1.54e-113 REF XP_003716654 "hypothetical protein MGG_03307 [Magnaporthe oryzae 70-15]" 100.00 340 100.00 100.00 1.56e-113 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 $MoCVNH-LysM 'rice blast fungus' 318829 Eukaryota Fungi Magnaporthe oryzae MGG_03307 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 _Details $MoCVNH-LysM 'recombinant technology' . Escherichia coli 'ROSETTA2 DE3' pET-15B 'Expressed as His-tag fusion protein' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N-labeled MoCVNH-LysM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MoCVNH-LysM 0.5 mM . . '[U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'sodium acetate' . mM 25 50 'natural abundance' NaCl 20 mM . . 'natural abundance' NaN3 3 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N-labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MoCVNH-LysM 0.5 mM . . '[U-100% 13C; U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'sodium acetate' . mM 25 50 'natural abundance' NaCl 20 mM . . 'natural abundance' NaN3 3 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details 'Bruker data collection' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'Data processing' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2_01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details 'Data analysis' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Automatic NOE assignment' stop_ _Details 'automatic NOE assignment and intensity-to-distance conversion' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details 'Structure calculation' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details '3D data collection for backbone and side chain assignments' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '3D NOESY data collection' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Titration experiments' 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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25 - 50 mM sodium acetate (pH 5.0), 20 mM NaCl, and 3 mM NaN3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.020 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '25 - 50 mM sodium acetate (pH 5.0), 20 mM NaCl, and 3 mM NaN3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.020 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced to water frequency at 298K to be 4.773 ppm' 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 water C 13 protons ppm 4.773 internal indirect . . . 0.25144954 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal indirect . . . 0.10132900 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MoCVNH-LysM _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 GLY HA2 H 3.816 0.05 2 2 1 1 GLY HA3 H 3.816 0.05 2 3 1 1 GLY H H 8.071 0.05 1 4 1 1 GLY CA C 45.333 0.25 1 5 1 1 GLY N N 109.550 0.25 1 6 2 2 ASN H H 8.176 0.05 1 7 2 2 ASN HA H 4.698 0.05 1 8 2 2 ASN HB2 H 2.772 0.05 2 9 2 2 ASN HB3 H 2.650 0.05 2 10 2 2 ASN CA C 52.987 0.25 1 11 2 2 ASN CB C 38.771 0.25 1 12 2 2 ASN N N 118.182 0.25 1 13 3 3 TYR H H 8.219 0.05 1 14 3 3 TYR HA H 4.743 0.05 1 15 3 3 TYR HB2 H 3.010 0.05 2 16 3 3 TYR HB3 H 2.978 0.05 2 17 3 3 TYR HD1 H 7.470 0.05 3 18 3 3 TYR HD2 H 7.470 0.05 3 19 3 3 TYR CA C 55.858 0.25 1 20 3 3 TYR CB C 38.634 0.25 1 21 3 3 TYR N N 120.495 0.25 1 22 4 4 ALA H H 8.285 0.05 1 23 4 4 ALA HA H 4.281 0.05 1 24 4 4 ALA HB H 1.348 0.05 1 25 4 4 ALA CA C 52.577 0.25 1 26 4 4 ALA CB C 19.497 0.25 1 27 4 4 ALA N N 123.309 0.25 1 28 5 5 GLY H H 7.109 0.05 1 29 5 5 GLY HA2 H 3.659 0.05 2 30 5 5 GLY HA3 H 3.659 0.05 2 31 5 5 GLY CA C 46.836 0.25 1 32 5 5 GLY N N 104.933 0.25 1 33 6 6 ASN H H 9.420 0.05 1 34 6 6 ASN HA H 4.666 0.05 1 35 6 6 ASN HB2 H 3.194 0.05 2 36 6 6 ASN HB3 H 2.859 0.05 2 37 6 6 ASN CA C 54.870 0.25 1 38 6 6 ASN CB C 37.404 0.25 1 39 6 6 ASN N N 116.684 0.25 1 40 7 7 PHE H H 8.999 0.05 1 41 7 7 PHE HA H 4.335 0.05 1 42 7 7 PHE HB2 H 2.810 0.05 2 43 7 7 PHE HB3 H 2.810 0.05 2 44 7 7 PHE HD1 H 7.109 0.05 3 45 7 7 PHE HD2 H 7.109 0.05 3 46 7 7 PHE HE1 H 7.135 0.05 3 47 7 7 PHE HE2 H 7.135 0.05 3 48 7 7 PHE CA C 60.930 0.25 1 49 7 7 PHE CB C 37.297 0.25 1 50 7 7 PHE N N 120.057 0.25 1 51 8 8 SER H H 9.280 0.05 1 52 8 8 SER HA H 3.515 0.05 1 53 8 8 SER HB2 H 3.000 0.05 2 54 8 8 SER HB3 H 3.000 0.05 2 55 8 8 SER CA C 60.505 0.25 1 56 8 8 SER CB C 62.145 0.25 1 57 8 8 SER N N 122.559 0.25 1 58 9 9 GLY H H 7.660 0.05 1 59 9 9 GLY HA2 H 4.213 0.05 2 60 9 9 GLY HA3 H 3.925 0.05 2 61 9 9 GLY CA C 46.153 0.25 1 62 9 9 GLY N N 107.933 0.25 1 63 10 10 SER H H 7.864 0.05 1 64 10 10 SER HA H 4.895 0.05 1 65 10 10 SER CA C 57.199 0.25 1 66 10 10 SER CB C 62.591 0.25 1 67 10 10 SER N N 112.184 0.25 1 68 11 11 SER H H 7.108 0.05 1 69 11 11 SER HA H 5.985 0.05 1 70 11 11 SER HB2 H 3.425 0.05 2 71 11 11 SER HB3 H 3.425 0.05 2 72 11 11 SER CA C 57.361 0.25 1 73 11 11 SER CB C 65.720 0.25 1 74 11 11 SER N N 113.808 0.25 1 75 12 12 ARG H H 9.777 0.05 1 76 12 12 ARG HA H 5.540 0.05 1 77 12 12 ARG HB2 H 1.900 0.05 2 78 12 12 ARG HB3 H 1.900 0.05 2 79 12 12 ARG HG2 H 1.700 0.05 2 80 12 12 ARG HG3 H 1.700 0.05 2 81 12 12 ARG CA C 54.110 0.25 1 82 12 12 ARG CB C 33.381 0.25 1 83 12 12 ARG CG C 27.500 0.25 1 84 12 12 ARG N N 120.548 0.25 1 85 13 13 ASP H H 9.001 0.05 1 86 13 13 ASP HA H 4.284 0.05 1 87 13 13 ASP HB2 H 2.980 0.05 2 88 13 13 ASP HB3 H 2.634 0.05 2 89 13 13 ASP CA C 54.903 0.25 1 90 13 13 ASP CB C 38.990 0.25 1 91 13 13 ASP N N 119.809 0.25 1 92 14 14 ILE H H 8.048 0.05 1 93 14 14 ILE HA H 4.686 0.05 1 94 14 14 ILE HB H 1.880 0.05 1 95 14 14 ILE HG2 H 1.325 0.05 1 96 14 14 ILE HD1 H 0.935 0.05 1 97 14 14 ILE CA C 62.125 0.25 1 98 14 14 ILE CB C 38.768 0.25 1 99 14 14 ILE CG1 C 28.550 0.25 1 100 14 14 ILE CG2 C 19.385 0.25 1 101 14 14 ILE CD1 C 13.700 0.25 1 102 14 14 ILE N N 119.184 0.25 1 103 15 15 CYS H H 9.844 0.05 1 104 15 15 CYS HA H 4.965 0.05 1 105 15 15 CYS HB2 H 3.085 0.05 2 106 15 15 CYS HB3 H 2.881 0.05 2 107 15 15 CYS CA C 57.187 0.25 1 108 15 15 CYS CB C 31.474 0.25 1 109 15 15 CYS N N 125.933 0.25 1 110 16 16 LEU H H 8.525 0.05 1 111 16 16 LEU HA H 5.348 0.05 1 112 16 16 LEU HB2 H 1.952 0.05 2 113 16 16 LEU HB3 H 1.638 0.05 2 114 16 16 LEU HG H 0.920 0.05 1 115 16 16 LEU HD1 H 0.911 0.05 2 116 16 16 LEU HD2 H 0.911 0.05 2 117 16 16 LEU CA C 53.780 0.25 1 118 16 16 LEU CB C 44.786 0.25 1 119 16 16 LEU CG C 25.100 0.25 1 120 16 16 LEU CD1 C 24.606 0.25 1 121 16 16 LEU CD2 C 24.606 0.25 1 122 16 16 LEU N N 120.309 0.25 1 123 17 17 ASP H H 9.242 0.05 1 124 17 17 ASP HA H 4.895 0.05 1 125 17 17 ASP HB2 H 2.759 0.05 2 126 17 17 ASP HB3 H 2.568 0.05 2 127 17 17 ASP CA C 52.751 0.25 1 128 17 17 ASP CB C 41.641 0.25 1 129 17 17 ASP N N 125.809 0.25 1 130 18 18 GLY H H 8.752 0.05 1 131 18 18 GLY HA2 H 3.598 0.05 2 132 18 18 GLY HA3 H 3.444 0.05 2 133 18 18 GLY CA C 47.109 0.25 1 134 18 18 GLY N N 115.684 0.25 1 135 19 19 ALA H H 7.965 0.05 1 136 19 19 ALA HA H 4.351 0.05 1 137 19 19 ALA HB H 1.071 0.05 1 138 19 19 ALA CA C 50.936 0.25 1 139 19 19 ALA CB C 19.360 0.25 1 140 19 19 ALA N N 127.684 0.25 1 141 20 20 ARG H H 7.908 0.05 1 142 20 20 ARG HA H 4.782 0.05 1 143 20 20 ARG HB2 H 1.905 0.05 2 144 20 20 ARG HB3 H 1.905 0.05 2 145 20 20 ARG CA C 55.950 0.25 1 146 20 20 ARG CB C 30.070 0.25 1 147 20 20 ARG N N 116.434 0.25 1 148 21 21 LEU H H 9.111 0.05 1 149 21 21 LEU HA H 4.798 0.05 1 150 21 21 LEU HB2 H 2.054 0.05 2 151 21 21 LEU HB3 H 1.178 0.05 2 152 21 21 LEU HG H 0.946 0.05 1 153 21 21 LEU HD1 H 0.505 0.05 2 154 21 21 LEU HD2 H 0.505 0.05 2 155 21 21 LEU CA C 54.275 0.25 1 156 21 21 LEU CB C 44.922 0.25 1 157 21 21 LEU CG C 26.878 0.25 1 158 21 21 LEU CD1 C 26.741 0.25 1 159 21 21 LEU CD2 C 26.741 0.25 1 160 21 21 LEU N N 127.809 0.25 1 161 22 22 ARG H H 9.328 0.05 1 162 22 22 ARG HA H 5.552 0.05 1 163 22 22 ARG HB2 H 1.931 0.05 2 164 22 22 ARG HB3 H 1.770 0.05 2 165 22 22 ARG HG2 H 1.680 0.05 2 166 22 22 ARG HG3 H 1.680 0.05 2 167 22 22 ARG HD2 H 3.261 0.05 2 168 22 22 ARG HD3 H 3.261 0.05 2 169 22 22 ARG CA C 53.807 0.25 1 170 22 22 ARG CB C 33.658 0.25 1 171 22 22 ARG CG C 27.652 0.25 1 172 22 22 ARG CD C 42.915 0.25 1 173 22 22 ARG N N 127.495 0.25 1 174 23 23 ALA H H 8.695 0.05 1 175 23 23 ALA HA H 4.906 0.05 1 176 23 23 ALA HB H 1.524 0.05 1 177 23 23 ALA CA C 51.155 0.25 1 178 23 23 ALA CB C 23.461 0.25 1 179 23 23 ALA N N 121.309 0.25 1 180 24 24 GLU H H 8.611 0.05 1 181 24 24 GLU HA H 5.027 0.05 1 182 24 24 GLU HB2 H 1.948 0.05 2 183 24 24 GLU HB3 H 1.948 0.05 2 184 24 24 GLU HG2 H 2.438 0.05 2 185 24 24 GLU HG3 H 2.298 0.05 2 186 24 24 GLU CA C 62.292 0.25 1 187 24 24 GLU CB C 32.972 0.25 1 188 24 24 GLU N N 117.559 0.25 1 189 25 25 CYS H H 9.406 0.05 1 190 25 25 CYS HA H 4.530 0.05 1 191 25 25 CYS HB2 H 2.135 0.05 2 192 25 25 CYS HB3 H 2.135 0.05 2 193 25 25 CYS CA C 59.450 0.25 1 194 25 25 CYS CB C 29.980 0.25 1 195 25 25 CYS N N 124.809 0.25 1 196 26 26 ARG H H 8.765 0.05 1 197 26 26 ARG HA H 3.514 0.05 1 198 26 26 ARG HB2 H 1.602 0.05 2 199 26 26 ARG HB3 H 1.399 0.05 2 200 26 26 ARG HG2 H 1.800 0.05 2 201 26 26 ARG HG3 H 0.845 0.05 2 202 26 26 ARG CA C 57.300 0.25 1 203 26 26 ARG CB C 31.472 0.25 1 204 26 26 ARG CG C 27.110 0.25 1 205 26 26 ARG N N 126.933 0.25 1 206 27 27 ARG H H 8.986 0.05 1 207 27 27 ARG HA H 4.257 0.05 1 208 27 27 ARG HB2 H 1.893 0.05 2 209 27 27 ARG HB3 H 1.893 0.05 2 210 27 27 ARG CA C 55.092 0.25 1 211 27 27 ARG CB C 33.221 0.25 1 212 27 27 ARG N N 125.934 0.25 1 213 28 28 GLY H H 9.097 0.05 1 214 28 28 GLY HA2 H 3.965 0.05 2 215 28 28 GLY HA3 H 3.965 0.05 2 216 28 28 GLY CA C 47.400 0.25 1 217 28 28 GLY N N 109.684 0.25 1 218 29 29 ASP H H 7.735 0.05 1 219 29 29 ASP HA H 4.595 0.05 1 220 29 29 ASP HB2 H 3.126 0.05 2 221 29 29 ASP HB3 H 2.639 0.05 2 222 29 29 ASP CA C 53.566 0.25 1 223 29 29 ASP CB C 40.070 0.25 1 224 29 29 ASP N N 116.184 0.25 1 225 30 30 GLY H H 7.957 0.05 1 226 30 30 GLY HA2 H 4.482 0.05 2 227 30 30 GLY HA3 H 3.511 0.05 2 228 30 30 GLY CA C 45.059 0.25 1 229 30 30 GLY N N 108.808 0.25 1 230 31 31 GLY H H 8.226 0.05 1 231 31 31 GLY HA2 H 4.430 0.05 2 232 31 31 GLY HA3 H 3.840 0.05 2 233 31 31 GLY CA C 44.025 0.25 1 234 31 31 GLY N N 108.559 0.25 1 235 32 32 TYR H H 8.639 0.05 1 236 32 32 TYR HA H 5.219 0.05 1 237 32 32 TYR HB2 H 2.633 0.05 2 238 32 32 TYR HB3 H 2.633 0.05 2 239 32 32 TYR HD1 H 6.660 0.05 3 240 32 32 TYR HD2 H 6.941 0.05 3 241 32 32 TYR HE1 H 6.941 0.05 3 242 32 32 TYR HE2 H 6.660 0.05 3 243 32 32 TYR CA C 57.777 0.25 1 244 32 32 TYR CB C 42.207 0.25 1 245 32 32 TYR N N 116.309 0.25 1 246 33 33 SER H H 8.998 0.05 1 247 33 33 SER HA H 5.040 0.05 1 248 33 33 SER HB2 H 4.080 0.05 2 249 33 33 SER HB3 H 4.080 0.05 2 250 33 33 SER CA C 56.740 0.25 1 251 33 33 SER CB C 66.305 0.25 1 252 33 33 SER N N 117.308 0.25 1 253 34 34 THR HA H 4.968 0.05 1 254 34 34 THR HB H 4.180 0.05 1 255 34 34 THR HG2 H 1.332 0.05 1 256 34 34 THR CA C 63.788 0.25 1 257 34 34 THR CB C 69.090 0.25 1 258 34 34 THR CG2 C 22.285 0.25 1 259 35 35 SER H H 9.353 0.05 1 260 35 35 SER HA H 4.986 0.05 1 261 35 35 SER HB2 H 4.090 0.05 2 262 35 35 SER HB3 H 3.696 0.05 2 263 35 35 SER CA C 56.841 0.25 1 264 35 35 SER CB C 65.317 0.25 1 265 35 35 SER N N 122.559 0.25 1 266 36 36 VAL H H 7.905 0.05 1 267 36 36 VAL HA H 5.796 0.05 1 268 36 36 VAL HB H 2.041 0.05 1 269 36 36 VAL HG1 H 0.986 0.05 2 270 36 36 VAL HG2 H 0.986 0.05 2 271 36 36 VAL CA C 59.500 0.25 1 272 36 36 VAL CB C 35.845 0.25 1 273 36 36 VAL CG1 C 20.775 0.25 1 274 36 36 VAL CG2 C 21.340 0.25 1 275 36 36 VAL N N 121.809 0.25 1 276 37 37 ILE H H 9.386 0.05 1 277 37 37 ILE HA H 4.289 0.05 1 278 37 37 ILE HB H 1.901 0.05 1 279 37 37 ILE HG12 H 1.522 0.05 1 280 37 37 ILE HG13 H 1.240 0.05 1 281 37 37 ILE HG2 H 0.980 0.05 1 282 37 37 ILE HD1 H 0.930 0.05 1 283 37 37 ILE CA C 61.130 0.25 1 284 37 37 ILE CB C 38.470 0.25 1 285 37 37 ILE CG1 C 27.000 0.25 1 286 37 37 ILE CG2 C 17.400 0.25 1 287 37 37 ILE CD1 C 13.050 0.25 1 288 37 37 ILE N N 125.939 0.25 1 289 38 38 ASP H H 8.935 0.05 1 290 38 38 ASP HA H 4.763 0.05 1 291 38 38 ASP HB2 H 3.036 0.05 2 292 38 38 ASP HB3 H 2.589 0.05 2 293 38 38 ASP CA C 53.450 0.25 1 294 38 38 ASP CB C 40.418 0.25 1 295 38 38 ASP N N 126.559 0.25 1 296 39 39 LEU H H 8.721 0.05 1 297 39 39 LEU HA H 4.430 0.05 1 298 39 39 LEU HB2 H 1.760 0.05 2 299 39 39 LEU HB3 H 1.760 0.05 2 300 39 39 LEU HG H 1.070 0.05 1 301 39 39 LEU HD1 H 1.070 0.05 2 302 39 39 LEU HD2 H 0.970 0.05 2 303 39 39 LEU CA C 57.839 0.25 1 304 39 39 LEU CB C 41.178 0.25 1 305 39 39 LEU CG C 25.000 0.25 1 306 39 39 LEU CD1 C 23.000 0.25 1 307 39 39 LEU CD2 C 23.000 0.25 1 308 39 39 LEU N N 124.808 0.25 1 309 40 40 ASN H H 8.634 0.05 1 310 40 40 ASN HA H 4.470 0.05 1 311 40 40 ASN HB2 H 2.785 0.05 2 312 40 40 ASN HB3 H 2.785 0.05 2 313 40 40 ASN CA C 55.263 0.25 1 314 40 40 ASN CB C 39.625 0.25 1 315 40 40 ASN N N 116.684 0.25 1 316 41 41 ARG H H 7.305 0.05 1 317 41 41 ARG HA H 4.100 0.05 1 318 41 41 ARG HB2 H 2.251 0.05 2 319 41 41 ARG HB3 H 2.251 0.05 2 320 41 41 ARG CA C 57.816 0.25 1 321 41 41 ARG CB C 29.834 0.25 1 322 41 41 ARG N N 114.934 0.25 1 323 42 42 TYR H H 6.864 0.05 1 324 42 42 TYR HA H 5.200 0.05 1 325 42 42 TYR HB2 H 2.590 0.05 2 326 42 42 TYR HB3 H 2.590 0.05 2 327 42 42 TYR CA C 58.453 0.25 1 328 42 42 TYR CB C 41.814 0.25 1 329 42 42 TYR N N 112.308 0.25 1 330 43 43 LEU H H 7.752 0.05 1 331 43 43 LEU HA H 5.267 0.05 1 332 43 43 LEU HB2 H 1.890 0.05 2 333 43 43 LEU HB3 H 0.781 0.05 2 334 43 43 LEU HG H 1.170 0.05 1 335 43 43 LEU HD1 H 0.014 0.05 2 336 43 43 LEU HD2 H -0.411 0.05 2 337 43 43 LEU CA C 53.682 0.25 1 338 43 43 LEU CB C 46.344 0.25 1 339 43 43 LEU CG C 27.097 0.25 1 340 43 43 LEU CD1 C 26.225 0.25 1 341 43 43 LEU CD2 C 24.473 0.25 1 342 43 43 LEU N N 120.060 0.25 1 343 44 44 SER H H 9.307 0.05 1 344 44 44 SER HA H 4.741 0.05 1 345 44 44 SER HB2 H 3.950 0.05 2 346 44 44 SER HB3 H 3.823 0.05 2 347 44 44 SER CA C 55.565 0.25 1 348 44 44 SER CB C 67.145 0.25 1 349 44 44 SER N N 117.184 0.25 1 350 45 45 ASN H H 8.841 0.05 1 351 45 45 ASN HA H 4.605 0.05 1 352 45 45 ASN HB2 H 3.117 0.05 2 353 45 45 ASN HB3 H 2.355 0.05 2 354 45 45 ASN CA C 51.366 0.25 1 355 45 45 ASN CB C 38.616 0.25 1 356 45 45 ASN N N 118.809 0.25 1 357 46 46 ASP H H 9.044 0.05 1 358 46 46 ASP HA H 4.919 0.05 1 359 46 46 ASP HB2 H 2.968 0.05 2 360 46 46 ASP HB3 H 2.442 0.05 2 361 46 46 ASP CA C 51.035 0.25 1 362 46 46 ASP CB C 41.370 0.25 1 363 46 46 ASP N N 126.058 0.25 1 364 47 47 ASN H H 8.809 0.05 1 365 47 47 ASN HA H 4.465 0.05 1 366 47 47 ASN HB2 H 3.194 0.05 2 367 47 47 ASN HB3 H 2.693 0.05 2 368 47 47 ASN CA C 54.636 0.25 1 369 47 47 ASN CB C 38.115 0.25 1 370 47 47 ASN N N 121.934 0.25 1 371 48 48 GLY H H 8.920 0.05 1 372 48 48 GLY HA2 H 3.645 0.05 2 373 48 48 GLY HA3 H 3.189 0.05 2 374 48 48 GLY CA C 45.032 0.25 1 375 48 48 GLY N N 104.433 0.25 1 376 49 49 HIS H H 7.334 0.05 1 377 49 49 HIS HA H 4.849 0.05 1 378 49 49 HIS HB2 H 3.181 0.05 2 379 49 49 HIS HB3 H 3.181 0.05 2 380 49 49 HIS CA C 53.330 0.25 1 381 49 49 HIS CB C 31.510 0.25 1 382 49 49 HIS N N 116.069 0.25 1 383 50 50 PHE H H 8.456 0.05 1 384 50 50 PHE HA H 3.971 0.05 1 385 50 50 PHE HB2 H 2.932 0.05 2 386 50 50 PHE HB3 H 2.791 0.05 2 387 50 50 PHE HD1 H 6.825 0.05 3 388 50 50 PHE HD2 H 6.825 0.05 3 389 50 50 PHE HE1 H 6.510 0.05 3 390 50 50 PHE HE2 H 6.510 0.05 3 391 50 50 PHE CA C 59.733 0.25 1 392 50 50 PHE CB C 41.698 0.25 1 393 50 50 PHE N N 122.808 0.25 1 394 51 51 ARG H H 8.772 0.05 1 395 51 51 ARG HA H 4.796 0.05 1 396 51 51 ARG HB2 H 1.901 0.05 2 397 51 51 ARG HB3 H 1.806 0.05 2 398 51 51 ARG HG2 H 1.975 0.05 2 399 51 51 ARG HG3 H 1.975 0.05 2 400 51 51 ARG HD2 H 3.200 0.05 2 401 51 51 ARG HD3 H 3.200 0.05 2 402 51 51 ARG CA C 54.657 0.25 1 403 51 51 ARG CB C 34.216 0.25 1 404 51 51 ARG CG C 30.000 0.25 1 405 51 51 ARG CD C 42.900 0.25 1 406 51 51 ARG N N 120.684 0.25 1 407 52 52 TRP H H 8.888 0.05 1 408 52 52 TRP HA H 4.300 0.05 1 409 52 52 TRP HB2 H 2.635 0.05 2 410 52 52 TRP HB3 H 2.635 0.05 2 411 52 52 TRP HD1 H 7.740 0.05 1 412 52 52 TRP HE1 H 11.107 0.05 1 413 52 52 TRP HZ2 H 7.725 0.05 1 414 52 52 TRP CA C 57.616 0.25 1 415 52 52 TRP CB C 29.626 0.25 1 416 52 52 TRP N N 127.060 0.25 1 417 52 52 TRP NE1 N 131.559 0.25 1 418 53 53 VAL H H 8.955 0.05 1 419 53 53 VAL HB H 2.390 0.05 1 420 53 53 VAL CA C 61.225 0.25 1 421 53 53 VAL CB C 33.765 0.25 1 422 53 53 VAL N N 119.471 0.25 1 423 54 54 SER H H 8.785 0.05 1 424 54 54 SER HA H 4.170 0.05 1 425 54 54 SER HB2 H 4.075 0.05 2 426 54 54 SER CA C 59.365 0.25 1 427 54 54 SER CB C 64.175 0.25 1 428 54 54 SER N N 118.211 0.25 1 429 55 55 GLY H H 8.481 0.05 1 430 55 55 GLY N N 110.308 0.25 1 431 56 56 GLY H H 8.370 0.05 1 432 56 56 GLY N N 108.590 0.25 1 433 57 57 GLY H H 8.435 0.05 1 434 57 57 GLY N N 108.910 0.25 1 435 58 58 GLY H H 8.435 0.05 1 436 58 58 GLY N N 108.910 0.25 1 437 59 59 GLY H H 8.432 0.05 1 438 59 59 GLY N N 108.885 0.25 1 439 60 60 GLY H H 8.509 0.05 1 440 60 60 GLY N N 108.923 0.25 1 441 61 61 GLY H H 8.349 0.05 1 442 61 61 GLY HA2 H 4.251 0.05 2 443 61 61 GLY HA3 H 4.020 0.05 2 444 61 61 GLY CA C 45.058 0.25 1 445 61 61 GLY N N 108.640 0.25 1 446 62 62 THR H H 8.231 0.05 1 447 62 62 THR HA H 4.937 0.05 1 448 62 62 THR HB H 4.020 0.05 1 449 62 62 THR HG2 H 1.107 0.05 1 450 62 62 THR CA C 61.153 0.25 1 451 62 62 THR CB C 71.714 0.25 1 452 62 62 THR CG2 C 21.821 0.25 1 453 62 62 THR N N 114.184 0.25 1 454 63 63 ALA H H 9.156 0.05 1 455 63 63 ALA HA H 4.793 0.05 1 456 63 63 ALA HB H 1.285 0.05 1 457 63 63 ALA CA C 50.755 0.25 1 458 63 63 ALA CB C 21.304 0.25 1 459 63 63 ALA N N 127.684 0.25 1 460 64 64 THR H H 8.437 0.05 1 461 64 64 THR HA H 5.050 0.05 1 462 64 64 THR HB H 4.006 0.05 1 463 64 64 THR HG2 H 1.129 0.05 1 464 64 64 THR CA C 61.217 0.25 1 465 64 64 THR CB C 70.350 0.25 1 466 64 64 THR CG2 C 22.073 0.25 1 467 64 64 THR N N 115.309 0.25 1 468 65 65 VAL H H 9.125 0.05 1 469 65 65 VAL HA H 5.801 0.05 1 470 65 65 VAL HB H 2.040 0.05 1 471 65 65 VAL HG1 H 0.990 0.05 2 472 65 65 VAL HG2 H 1.000 0.05 2 473 65 65 VAL CA C 60.547 0.25 1 474 65 65 VAL CB C 35.531 0.25 1 475 65 65 VAL CG1 C 20.590 0.25 1 476 65 65 VAL CG2 C 21.350 0.25 1 477 65 65 VAL N N 125.684 0.25 1 478 66 66 THR H H 8.655 0.05 1 479 66 66 THR HA H 4.975 0.05 1 480 66 66 THR HB H 3.980 0.05 1 481 66 66 THR HG2 H 1.150 0.05 1 482 66 66 THR CA C 61.721 0.25 1 483 66 66 THR CB C 69.034 0.25 1 484 66 66 THR CG2 C 21.958 0.25 1 485 66 66 THR N N 122.559 0.25 1 486 67 67 VAL H H 9.327 0.05 1 487 67 67 VAL HA H 3.720 0.05 1 488 67 67 VAL HB H 2.335 0.05 1 489 67 67 VAL HG1 H 0.810 0.05 2 490 67 67 VAL HG2 H 0.915 0.05 2 491 67 67 VAL CA C 64.200 0.25 1 492 67 67 VAL CB C 31.663 0.25 1 493 67 67 VAL CG1 C 22.600 0.25 1 494 67 67 VAL CG2 C 23.500 0.25 1 495 67 67 VAL N N 130.684 0.25 1 496 68 68 GLN H H 9.563 0.05 1 497 68 68 GLN HA H 4.734 0.05 1 498 68 68 GLN HB2 H 2.292 0.05 2 499 68 68 GLN HB3 H 2.019 0.05 2 500 68 68 GLN HG2 H 2.531 0.05 2 501 68 68 GLN HG3 H 2.531 0.05 2 502 68 68 GLN CA C 53.100 0.25 1 503 68 68 GLN CB C 31.195 0.25 1 504 68 68 GLN CG C 33.849 0.25 1 505 68 68 GLN N N 129.559 0.25 1 506 69 69 GLN H H 8.962 0.05 1 507 69 69 GLN HA H 4.080 0.05 1 508 69 69 GLN HB2 H 2.155 0.05 2 509 69 69 GLN HB3 H 2.155 0.05 2 510 69 69 GLN HG2 H 2.510 0.05 2 511 69 69 GLN HG3 H 2.510 0.05 2 512 69 69 GLN CA C 58.182 0.25 1 513 69 69 GLN CB C 27.855 0.25 1 514 69 69 GLN CG C 33.301 0.25 1 515 69 69 GLN N N 121.495 0.25 1 516 70 70 GLY H H 9.208 0.05 1 517 70 70 GLY HA2 H 4.456 0.05 2 518 70 70 GLY HA3 H 3.737 0.05 2 519 70 70 GLY CA C 45.059 0.25 1 520 70 70 GLY N N 116.358 0.25 1 521 71 71 ASP H H 8.043 0.05 1 522 71 71 ASP HA H 4.830 0.05 1 523 71 71 ASP HB2 H 3.090 0.05 2 524 71 71 ASP HB3 H 2.434 0.05 2 525 71 71 ASP CA C 55.889 0.25 1 526 71 71 ASP CB C 42.055 0.25 1 527 71 71 ASP N N 120.709 0.25 1 528 72 72 THR H H 7.804 0.05 1 529 72 72 THR HA H 4.701 0.05 1 530 72 72 THR HB H 4.556 0.05 1 531 72 72 THR HG2 H 1.330 0.05 1 532 72 72 THR CA C 59.313 0.25 1 533 72 72 THR CB C 72.410 0.25 1 534 72 72 THR CG2 C 21.547 0.25 1 535 72 72 THR N N 108.058 0.25 1 536 73 73 LEU H H 9.508 0.05 1 537 73 73 LEU HA H 4.040 0.05 1 538 73 73 LEU HB2 H 1.780 0.05 2 539 73 73 LEU HB3 H 1.780 0.05 2 540 73 73 LEU HG H 1.070 0.05 1 541 73 73 LEU HD1 H 1.090 0.05 2 542 73 73 LEU HD2 H 1.000 0.05 2 543 73 73 LEU CA C 58.181 0.25 1 544 73 73 LEU CB C 42.051 0.25 1 545 73 73 LEU CG C 27.288 0.25 1 546 73 73 LEU CD1 C 25.375 0.25 1 547 73 73 LEU CD2 C 25.375 0.25 1 548 73 73 LEU N N 122.933 0.25 1 549 74 74 ARG H H 8.150 0.05 1 550 74 74 ARG HA H 4.345 0.05 1 551 74 74 ARG HB2 H 2.150 0.05 2 552 74 74 ARG HB3 H 2.150 0.05 2 553 74 74 ARG HG2 H 2.025 0.05 2 554 74 74 ARG HG3 H 2.025 0.05 2 555 74 74 ARG HD2 H 3.340 0.05 2 556 74 74 ARG HD3 H 3.340 0.05 2 557 74 74 ARG CA C 59.275 0.25 1 558 74 74 ARG CB C 29.475 0.25 1 559 74 74 ARG CG C 30.600 0.25 1 560 74 74 ARG CD C 43.000 0.25 1 561 74 74 ARG N N 117.159 0.25 1 562 75 75 ASP H H 7.857 0.05 1 563 75 75 ASP HA H 4.511 0.05 1 564 75 75 ASP HB2 H 2.918 0.05 2 565 75 75 ASP HB3 H 2.808 0.05 2 566 75 75 ASP CA C 57.634 0.25 1 567 75 75 ASP CB C 41.231 0.25 1 568 75 75 ASP N N 120.559 0.25 1 569 76 76 ILE H H 8.083 0.05 1 570 76 76 ILE HA H 3.815 0.05 1 571 76 76 ILE HB H 2.000 0.05 1 572 76 76 ILE HG12 H 1.910 0.05 1 573 76 76 ILE HG13 H 1.255 0.05 1 574 76 76 ILE HG2 H 1.000 0.05 1 575 76 76 ILE HD1 H 0.810 0.05 1 576 76 76 ILE CA C 65.565 0.25 1 577 76 76 ILE CB C 37.500 0.25 1 578 76 76 ILE CG1 C 28.929 0.25 1 579 76 76 ILE CG2 C 18.000 0.25 1 580 76 76 ILE CD1 C 13.325 0.25 1 581 76 76 ILE N N 121.934 0.25 1 582 77 77 GLY H H 8.697 0.05 1 583 77 77 GLY HA2 H 4.129 0.05 2 584 77 77 GLY HA3 H 3.878 0.05 2 585 77 77 GLY CA C 48.200 0.25 1 586 77 77 GLY N N 106.183 0.25 1 587 78 78 ARG H H 7.998 0.05 1 588 78 78 ARG HA H 4.040 0.05 1 589 78 78 ARG HB2 H 2.133 0.05 2 590 78 78 ARG HB3 H 2.133 0.05 2 591 78 78 ARG CA C 57.871 0.25 1 592 78 78 ARG CB C 33.658 0.25 1 593 78 78 ARG N N 121.558 0.25 1 594 79 79 ARG H H 8.236 0.05 1 595 79 79 ARG HA H 4.020 0.05 1 596 79 79 ARG HB2 H 2.001 0.05 2 597 79 79 ARG HB3 H 1.725 0.05 2 598 79 79 ARG HG2 H 1.330 0.05 2 599 79 79 ARG HG3 H 1.330 0.05 2 600 79 79 ARG HD2 H 3.170 0.05 2 601 79 79 ARG HD3 H 3.170 0.05 2 602 79 79 ARG CA C 59.275 0.25 1 603 79 79 ARG CB C 30.000 0.25 1 604 79 79 ARG CG C 27.097 0.25 1 605 79 79 ARG CD C 44.000 0.25 1 606 79 79 ARG N N 119.934 0.25 1 607 80 80 PHE H H 7.861 0.05 1 608 80 80 PHE HA H 4.511 0.05 1 609 80 80 PHE HB2 H 3.499 0.05 2 610 80 80 PHE HB3 H 3.499 0.05 2 611 80 80 PHE HD1 H 7.565 0.05 3 612 80 80 PHE HD2 H 7.565 0.05 3 613 80 80 PHE HE1 H 7.100 0.05 3 614 80 80 PHE HE2 H 7.100 0.05 3 615 80 80 PHE CA C 58.591 0.25 1 616 80 80 PHE CB C 39.317 0.25 1 617 80 80 PHE N N 114.557 0.25 1 618 81 81 ASP H H 8.016 0.05 1 619 81 81 ASP HA H 4.490 0.05 1 620 81 81 ASP HB2 H 3.256 0.05 2 621 81 81 ASP HB3 H 2.561 0.05 2 622 81 81 ASP CA C 54.490 0.25 1 623 81 81 ASP CB C 39.591 0.25 1 624 81 81 ASP N N 121.684 0.25 1 625 82 82 CYS H H 8.966 0.05 1 626 82 82 CYS HA H 5.000 0.05 1 627 82 82 CYS HB2 H 3.000 0.05 2 628 82 82 CYS HB3 H 2.850 0.05 2 629 82 82 CYS CA C 56.242 0.25 1 630 82 82 CYS CB C 31.116 0.25 1 631 82 82 CYS N N 115.059 0.25 1 632 83 83 ASP H H 8.811 0.05 1 633 83 83 ASP HA H 4.698 0.05 1 634 83 83 ASP HB2 H 2.907 0.05 2 635 83 83 ASP HB3 H 2.907 0.05 2 636 83 83 ASP CA C 54.217 0.25 1 637 83 83 ASP CB C 42.051 0.25 1 638 83 83 ASP N N 124.056 0.25 1 639 84 84 PHE H H 8.957 0.05 1 640 84 84 PHE HA H 4.290 0.05 1 641 84 84 PHE HB2 H 3.100 0.05 2 642 84 84 PHE HB3 H 3.100 0.05 2 643 84 84 PHE HD1 H 7.175 0.05 3 644 84 84 PHE HD2 H 7.175 0.05 3 645 84 84 PHE CA C 60.505 0.25 1 646 84 84 PHE CB C 37.951 0.25 1 647 84 84 PHE N N 128.184 0.25 1 648 85 85 HIS H H 8.104 0.05 1 649 85 85 HIS HA H 4.246 0.05 1 650 85 85 HIS HB2 H 3.220 0.05 2 651 85 85 HIS HB3 H 3.160 0.05 2 652 85 85 HIS CA C 58.592 0.25 1 653 85 85 HIS CB C 27.000 0.25 1 654 85 85 HIS N N 120.433 0.25 1 655 86 86 GLU H H 7.758 0.05 1 656 86 86 GLU HA H 4.298 0.05 1 657 86 86 GLU HB2 H 3.180 0.05 2 658 86 86 GLU HB3 H 3.180 0.05 2 659 86 86 GLU CA C 58.318 0.25 1 660 86 86 GLU CB C 29.016 0.25 1 661 86 86 GLU N N 120.309 0.25 1 662 87 87 ILE H H 7.463 0.05 1 663 87 87 ILE HA H 3.585 0.05 1 664 87 87 ILE HB H 2.225 0.05 1 665 87 87 ILE HG12 H 2.067 0.05 1 666 87 87 ILE HG13 H 0.990 0.05 1 667 87 87 ILE HG2 H 0.945 0.05 1 668 87 87 ILE HD1 H 0.945 0.05 1 669 87 87 ILE CA C 66.000 0.25 1 670 87 87 ILE CB C 37.750 0.25 1 671 87 87 ILE CG1 C 28.869 0.25 1 672 87 87 ILE CG2 C 18.760 0.25 1 673 87 87 ILE CD1 C 14.205 0.25 1 674 87 87 ILE N N 118.058 0.25 1 675 88 88 ALA H H 8.142 0.05 1 676 88 88 ALA HA H 4.082 0.05 1 677 88 88 ALA HB H 1.743 0.05 1 678 88 88 ALA CA C 45.305 0.25 1 679 88 88 ALA CB C 17.583 0.25 1 680 88 88 ALA N N 123.059 0.25 1 681 89 89 ARG H H 8.172 0.05 1 682 89 89 ARG HA H 3.665 0.05 1 683 89 89 ARG HB2 H 1.770 0.05 2 684 89 89 ARG HB3 H 1.770 0.05 2 685 89 89 ARG HG2 H 2.590 0.05 2 686 89 89 ARG HG3 H 2.593 0.05 2 687 89 89 ARG CA C 59.540 0.25 1 688 89 89 ARG CB C 30.468 0.25 1 689 89 89 ARG CG C 36.950 0.25 1 690 89 89 ARG N N 118.186 0.25 1 691 90 90 ARG H H 8.411 0.05 1 692 90 90 ARG HA H 4.257 0.05 1 693 90 90 ARG HB2 H 2.005 0.05 2 694 90 90 ARG HB3 H 2.005 0.05 2 695 90 90 ARG HG2 H 1.725 0.05 2 696 90 90 ARG HG3 H 1.725 0.05 2 697 90 90 ARG CA C 59.548 0.25 1 698 90 90 ARG CB C 30.432 0.25 1 699 90 90 ARG CG C 27.425 0.25 1 700 90 90 ARG N N 117.559 0.25 1 701 91 91 ASN H H 7.451 0.05 1 702 91 91 ASN HA H 5.025 0.05 1 703 91 91 ASN HB2 H 3.054 0.05 2 704 91 91 ASN HB3 H 2.519 0.05 2 705 91 91 ASN CA C 53.070 0.25 1 706 91 91 ASN CB C 40.910 0.25 1 707 91 91 ASN N N 113.184 0.25 1 708 92 92 ASN H H 7.954 0.05 1 709 92 92 ASN HA H 4.501 0.05 1 710 92 92 ASN HB2 H 3.234 0.05 2 711 92 92 ASN HB3 H 2.866 0.05 2 712 92 92 ASN CA C 54.745 0.25 1 713 92 92 ASN CB C 37.131 0.25 1 714 92 92 ASN N N 116.937 0.25 1 715 93 93 ILE H H 8.496 0.05 1 716 93 93 ILE HA H 4.281 0.05 1 717 93 93 ILE HB H 1.902 0.05 1 718 93 93 ILE HG12 H 1.510 0.05 1 719 93 93 ILE HG13 H 1.222 0.05 1 720 93 93 ILE HG2 H 0.990 0.05 1 721 93 93 ILE HD1 H 0.910 0.05 1 722 93 93 ILE CA C 60.915 0.25 1 723 93 93 ILE CB C 38.138 0.25 1 724 93 93 ILE CG1 C 27.152 0.25 1 725 93 93 ILE CG2 C 17.585 0.25 1 726 93 93 ILE CD1 C 13.330 0.25 1 727 93 93 ILE N N 118.309 0.25 1 728 94 94 GLN H H 8.887 0.05 1 729 94 94 GLN HA H 4.325 0.05 1 730 94 94 GLN HB2 H 2.280 0.05 2 731 94 94 GLN HB3 H 2.090 0.05 2 732 94 94 GLN CA C 57.088 0.25 1 733 94 94 GLN CB C 29.205 0.25 1 734 94 94 GLN N N 126.559 0.25 1 735 95 95 ASN H H 8.138 0.05 1 736 95 95 ASN HA H 4.877 0.05 1 737 95 95 ASN HB2 H 3.021 0.05 2 738 95 95 ASN HB3 H 2.874 0.05 2 739 95 95 ASN CA C 52.968 0.25 1 740 95 95 ASN CB C 39.181 0.25 1 741 95 95 ASN N N 116.934 0.25 1 742 96 96 GLU H H 9.044 0.05 1 743 96 96 GLU HA H 4.360 0.05 1 744 96 96 GLU HB2 H 2.285 0.05 2 745 96 96 GLU HB3 H 2.285 0.05 2 746 96 96 GLU CA C 58.220 0.25 1 747 96 96 GLU CB C 29.581 0.25 1 748 96 96 GLU N N 121.309 0.25 1 749 97 97 ASP H H 8.259 0.05 1 750 97 97 ASP HA H 4.730 0.05 1 751 97 97 ASP HB2 H 2.913 0.05 2 752 97 97 ASP HB3 H 2.811 0.05 2 753 97 97 ASP CA C 55.078 0.25 1 754 97 97 ASP CB C 40.958 0.25 1 755 97 97 ASP N N 117.059 0.25 1 756 98 98 LEU H H 7.941 0.05 1 757 98 98 LEU HA H 4.639 0.05 1 758 98 98 LEU HB2 H 1.755 0.05 2 759 98 98 LEU HB3 H 1.755 0.05 2 760 98 98 LEU HG H 1.567 0.05 1 761 98 98 LEU HD1 H 1.070 0.05 2 762 98 98 LEU HD2 H 0.959 0.05 2 763 98 98 LEU CA C 54.627 0.25 1 764 98 98 LEU CB C 41.915 0.25 1 765 98 98 LEU CG C 24.965 0.25 1 766 98 98 LEU CD1 C 25.400 0.25 1 767 98 98 LEU CD2 C 23.325 0.25 1 768 98 98 LEU N N 121.984 0.25 1 769 99 99 ILE H H 7.313 0.05 1 770 99 99 ILE HA H 5.012 0.05 1 771 99 99 ILE HB H 1.900 0.05 1 772 99 99 ILE HG12 H 1.327 0.05 1 773 99 99 ILE HG13 H 1.220 0.05 1 774 99 99 ILE HG2 H 0.960 0.05 1 775 99 99 ILE HD1 H 0.700 0.05 1 776 99 99 ILE CA C 60.200 0.25 1 777 99 99 ILE CB C 40.657 0.25 1 778 99 99 ILE CG1 C 24.480 0.25 1 779 99 99 ILE CG2 C 17.800 0.25 1 780 99 99 ILE CD1 C 14.200 0.25 1 781 99 99 ILE N N 115.308 0.25 1 782 100 100 TYR H H 8.193 0.05 1 783 100 100 TYR HA H 5.300 0.05 1 784 100 100 TYR HB2 H 3.025 0.05 2 785 100 100 TYR HB3 H 2.880 0.05 2 786 100 100 TYR HD1 H 7.155 0.05 3 787 100 100 TYR HD2 H 7.155 0.05 3 788 100 100 TYR CA C 54.378 0.25 1 789 100 100 TYR CB C 39.350 0.25 1 790 100 100 TYR N N 119.809 0.25 1 791 101 101 PRO HA H 4.015 0.05 1 792 101 101 PRO HB2 H 2.225 0.05 2 793 101 101 PRO HB3 H 2.110 0.05 2 794 101 101 PRO HG2 H 2.405 0.05 2 795 101 101 PRO HG3 H 1.900 0.05 2 796 101 101 PRO HD2 H 4.100 0.05 2 797 101 101 PRO HD3 H 3.880 0.05 2 798 101 101 PRO CA C 63.596 0.25 1 799 101 101 PRO CB C 31.609 0.25 1 800 101 101 PRO CG C 28.500 0.25 1 801 101 101 PRO CD C 50.770 0.25 1 802 102 102 GLY H H 9.123 0.05 1 803 102 102 GLY HA2 H 4.584 0.05 2 804 102 102 GLY HA3 H 3.492 0.05 2 805 102 102 GLY CA C 44.922 0.25 1 806 102 102 GLY N N 113.558 0.25 1 807 103 103 GLN H H 8.102 0.05 1 808 103 103 GLN HA H 4.045 0.05 1 809 103 103 GLN HB2 H 1.713 0.05 2 810 103 103 GLN HB3 H 1.330 0.05 2 811 103 103 GLN HG2 H 2.000 0.05 2 812 103 103 GLN HG3 H 1.775 0.05 2 813 103 103 GLN CA C 58.918 0.25 1 814 103 103 GLN CB C 27.736 0.25 1 815 103 103 GLN CG C 30.433 0.25 1 816 103 103 GLN N N 123.934 0.25 1 817 104 104 VAL H H 8.541 0.05 1 818 104 104 VAL HA H 4.784 0.05 1 819 104 104 VAL HB H 1.977 0.05 1 820 104 104 VAL HG1 H 1.060 0.05 2 821 104 104 VAL HG2 H 1.060 0.05 2 822 104 104 VAL CA C 61.945 0.25 1 823 104 104 VAL CB C 32.506 0.25 1 824 104 104 VAL CG1 C 21.274 0.25 1 825 104 104 VAL CG2 C 21.274 0.25 1 826 104 104 VAL N N 125.557 0.25 1 827 105 105 LEU H H 9.330 0.05 1 828 105 105 LEU HA H 4.280 0.05 1 829 105 105 LEU HB2 H 1.355 0.05 2 830 105 105 LEU HB3 H 1.355 0.05 2 831 105 105 LEU HG H 0.610 0.05 1 832 105 105 LEU HD1 H 0.775 0.05 2 833 105 105 LEU HD2 H 0.775 0.05 2 834 105 105 LEU CA C 52.696 0.25 1 835 105 105 LEU CB C 45.135 0.25 1 836 105 105 LEU CG C 26.606 0.25 1 837 105 105 LEU CD1 C 23.300 0.25 1 838 105 105 LEU CD2 C 23.300 0.25 1 839 105 105 LEU N N 127.184 0.25 1 840 106 106 GLN H H 9.202 0.05 1 841 106 106 GLN HA H 4.951 0.05 1 842 106 106 GLN HB2 H 1.931 0.05 2 843 106 106 GLN HB3 H 1.931 0.05 2 844 106 106 GLN HG2 H 2.478 0.05 2 845 106 106 GLN HG3 H 2.337 0.05 2 846 106 106 GLN CA C 54.729 0.25 1 847 106 106 GLN CB C 29.481 0.25 1 848 106 106 GLN CG C 33.440 0.25 1 849 106 106 GLN N N 119.684 0.25 1 850 107 107 VAL H H 9.086 0.05 1 851 107 107 VAL HA H 4.524 0.05 1 852 107 107 VAL HB H 1.532 0.05 1 853 107 107 VAL HG1 H 0.347 0.05 2 854 107 107 VAL HG2 H 0.550 0.05 2 855 107 107 VAL CA C 58.556 0.25 1 856 107 107 VAL CB C 34.265 0.25 1 857 107 107 VAL CG1 C 20.454 0.25 1 858 107 107 VAL CG2 C 21.137 0.25 1 859 107 107 VAL N N 123.309 0.25 1 860 108 108 PRO HA H 4.806 0.05 1 861 108 108 PRO HB2 H 2.357 0.05 2 862 108 108 PRO HB3 H 2.126 0.05 2 863 108 108 PRO HG2 H 1.990 0.05 2 864 108 108 PRO HG3 H 1.745 0.05 2 865 108 108 PRO HD2 H 3.846 0.05 2 866 108 108 PRO HD3 H 3.615 0.05 2 867 108 108 PRO CA C 62.757 0.25 1 868 108 108 PRO CB C 32.231 0.25 1 869 108 108 PRO CG C 30.597 0.25 1 870 108 108 PRO CD C 50.526 0.25 1 871 109 109 THR H H 8.118 0.05 1 872 109 109 THR HA H 4.801 0.05 1 873 109 109 THR HB H 4.401 0.05 1 874 109 109 THR HG2 H 1.251 0.05 1 875 109 109 THR CA C 59.904 0.25 1 876 109 109 THR CB C 71.030 0.25 1 877 109 109 THR CG2 C 22.230 0.25 1 878 109 109 THR N N 113.433 0.25 1 879 110 110 LYS H H 8.757 0.05 1 880 110 110 LYS HA H 4.531 0.05 1 881 110 110 LYS HB2 H 2.022 0.05 2 882 110 110 LYS HB3 H 1.933 0.05 2 883 110 110 LYS HG2 H 1.675 0.05 2 884 110 110 LYS HG3 H 1.630 0.05 2 885 110 110 LYS HD2 H 1.865 0.05 2 886 110 110 LYS HD3 H 1.865 0.05 2 887 110 110 LYS HE2 H 3.170 0.05 2 888 110 110 LYS HE3 H 3.170 0.05 2 889 110 110 LYS CA C 56.404 0.25 1 890 110 110 LYS CB C 33.166 0.25 1 891 110 110 LYS CG C 24.828 0.25 1 892 110 110 LYS CD C 29.339 0.25 1 893 110 110 LYS CE C 42.188 0.25 1 894 110 110 LYS N N 122.433 0.25 1 895 111 111 GLY H H 8.633 0.05 1 896 111 111 GLY HA2 H 4.098 0.05 2 897 111 111 GLY HA3 H 4.098 0.05 2 898 111 111 GLY CA C 45.048 0.25 1 899 111 111 GLY N N 109.933 0.25 1 900 112 112 GLY H H 8.550 0.05 1 901 112 112 GLY HA2 H 4.116 0.05 2 902 112 112 GLY HA3 H 4.166 0.05 2 903 112 112 GLY CA C 45.421 0.25 1 904 112 112 GLY N N 109.058 0.25 1 905 113 113 SER H H 8.539 0.05 1 906 113 113 SER HA H 4.016 0.05 1 907 113 113 SER CA C 59.138 0.25 1 908 113 113 SER N N 115.909 0.25 1 909 114 114 GLY H H 8.700 0.05 1 910 114 114 GLY HA2 H 4.102 0.05 2 911 114 114 GLY HA3 H 4.102 0.05 2 912 114 114 GLY CA C 45.752 0.25 1 913 114 114 GLY N N 111.308 0.25 1 914 115 115 GLY H H 8.368 0.05 1 915 115 115 GLY HA2 H 4.109 0.05 2 916 115 115 GLY HA3 H 4.109 0.05 2 917 115 115 GLY CA C 45.241 0.25 1 918 115 115 GLY N N 108.558 0.25 1 919 116 116 GLY H H 8.306 0.05 1 920 116 116 GLY HA2 H 4.023 0.05 2 921 116 116 GLY HA3 H 4.023 0.05 2 922 116 116 GLY CA C 45.144 0.25 1 923 116 116 GLY N N 109.433 0.25 1 924 117 117 ALA H H 8.155 0.05 1 925 117 117 ALA HA H 4.436 0.05 1 926 117 117 ALA HB H 1.440 0.05 1 927 117 117 ALA CA C 51.937 0.25 1 928 117 117 ALA CB C 19.708 0.25 1 929 117 117 ALA N N 122.808 0.25 1 930 118 118 GLY H H 7.982 0.05 1 931 118 118 GLY HA2 H 3.655 0.05 2 932 118 118 GLY HA3 H 3.655 0.05 2 933 118 118 GLY CA C 46.940 0.25 1 934 118 118 GLY N N 108.933 0.25 1 935 119 119 ASN H H 9.390 0.05 1 936 119 119 ASN HA H 4.511 0.05 1 937 119 119 ASN HB2 H 2.805 0.05 2 938 119 119 ASN HB3 H 2.625 0.05 2 939 119 119 ASN CA C 54.380 0.25 1 940 119 119 ASN CB C 40.958 0.25 1 941 119 119 ASN N N 116.807 0.25 1 942 120 120 PHE H H 8.268 0.05 1 943 120 120 PHE HA H 4.300 0.05 1 944 120 120 PHE HB2 H 3.115 0.05 2 945 120 120 PHE HB3 H 3.115 0.05 2 946 120 120 PHE HD1 H 7.415 0.05 3 947 120 120 PHE HD2 H 7.415 0.05 3 948 120 120 PHE HE1 H 7.310 0.05 3 949 120 120 PHE HE2 H 7.310 0.05 3 950 120 120 PHE HZ H 7.181 0.05 1 951 120 120 PHE CA C 60.547 0.25 1 952 120 120 PHE CB C 37.509 0.25 1 953 120 120 PHE N N 117.059 0.25 1 954 121 121 TRP H H 7.587 0.05 1 955 121 121 TRP HA H 3.310 0.05 1 956 121 121 TRP HB2 H 2.875 0.05 2 957 121 121 TRP HB3 H 2.420 0.05 2 958 121 121 TRP HD1 H 7.150 0.05 1 959 121 121 TRP HE1 H 10.215 0.05 1 960 121 121 TRP HE3 H 7.215 0.05 1 961 121 121 TRP HZ2 H 7.585 0.05 1 962 121 121 TRP HZ3 H 7.291 0.05 1 963 121 121 TRP CA C 60.547 0.25 1 964 121 121 TRP CB C 29.721 0.25 1 965 121 121 TRP N N 119.933 0.25 1 966 121 121 TRP NE1 N 129.434 0.25 1 967 122 122 ASP H H 7.365 0.05 1 968 122 122 ASP HA H 4.522 0.05 1 969 122 122 ASP HB2 H 2.876 0.05 2 970 122 122 ASP HB3 H 2.790 0.05 2 971 122 122 ASP CA C 56.126 0.25 1 972 122 122 ASP CB C 41.116 0.25 1 973 122 122 ASP N N 113.058 0.25 1 974 123 123 SER H H 8.168 0.05 1 975 123 123 SER HA H 4.742 0.05 1 976 123 123 SER HB2 H 4.083 0.05 2 977 123 123 SER HB3 H 3.726 0.05 2 978 123 123 SER CA C 56.556 0.25 1 979 123 123 SER CB C 62.539 0.25 1 980 123 123 SER N N 113.433 0.25 1 981 124 124 ALA H H 7.132 0.05 1 982 124 124 ALA HA H 6.019 0.05 1 983 124 124 ALA HB H 1.304 0.05 1 984 124 124 ALA CA C 49.843 0.25 1 985 124 124 ALA CB C 24.965 0.25 1 986 124 124 ALA N N 121.059 0.25 1 987 125 125 ARG H H 9.546 0.05 1 988 125 125 ARG CA C 54.240 0.25 1 989 125 125 ARG CB C 32.980 0.25 1 990 125 125 ARG N N 119.184 0.25 1 991 126 126 ASP H H 8.860 0.05 1 992 126 126 ASP HA H 4.259 0.05 1 993 126 126 ASP HB2 H 3.028 0.05 2 994 126 126 ASP HB3 H 2.424 0.05 2 995 126 126 ASP CA C 54.891 0.25 1 996 126 126 ASP CB C 39.546 0.25 1 997 126 126 ASP N N 120.480 0.25 1 998 127 127 VAL H H 8.082 0.05 1 999 127 127 VAL HA H 4.623 0.05 1 1000 127 127 VAL HB H 2.335 0.05 1 1001 127 127 VAL HG1 H 0.952 0.05 2 1002 127 127 VAL HG2 H 1.325 0.05 2 1003 127 127 VAL CA C 62.905 0.25 1 1004 127 127 VAL CB C 31.271 0.25 1 1005 127 127 VAL CG1 C 22.723 0.25 1 1006 127 127 VAL CG2 C 22.723 0.25 1 1007 127 127 VAL N N 117.684 0.25 1 1008 128 128 ARG H H 9.697 0.05 1 1009 128 128 ARG HA H 4.910 0.05 1 1010 128 128 ARG HB2 H 1.956 0.05 2 1011 128 128 ARG HB3 H 1.810 0.05 2 1012 128 128 ARG CA C 55.195 0.25 1 1013 128 128 ARG CB C 33.555 0.25 1 1014 128 128 ARG N N 127.060 0.25 1 1015 129 129 LEU H H 8.593 0.05 1 1016 129 129 LEU HA H 5.466 0.05 1 1017 129 129 LEU HB2 H 1.782 0.05 2 1018 129 129 LEU HB3 H 1.446 0.05 2 1019 129 129 LEU HG H 0.925 0.05 1 1020 129 129 LEU HD1 H 0.855 0.05 2 1021 129 129 LEU HD2 H 0.855 0.05 2 1022 129 129 LEU CA C 53.367 0.25 1 1023 129 129 LEU CB C 44.316 0.25 1 1024 129 129 LEU CG C 26.222 0.25 1 1025 129 129 LEU CD1 C 24.035 0.25 1 1026 129 129 LEU CD2 C 24.035 0.25 1 1027 129 129 LEU N N 120.433 0.25 1 1028 130 130 VAL H H 9.375 0.05 1 1029 130 130 VAL HA H 4.812 0.05 1 1030 130 130 VAL HB H 1.800 0.05 1 1031 130 130 VAL HG1 H 0.785 0.05 2 1032 130 130 VAL HG2 H 0.905 0.05 2 1033 130 130 VAL CA C 59.383 0.25 1 1034 130 130 VAL CB C 33.437 0.25 1 1035 130 130 VAL CG1 C 21.848 0.25 1 1036 130 130 VAL CG2 C 21.848 0.25 1 1037 130 130 VAL N N 118.060 0.25 1 1038 131 131 ASP H H 9.005 0.05 1 1039 131 131 ASP HA H 4.428 0.05 1 1040 131 131 ASP HB2 H 3.144 0.05 2 1041 131 131 ASP HB3 H 2.603 0.05 2 1042 131 131 ASP CA C 54.869 0.25 1 1043 131 131 ASP CB C 39.158 0.25 1 1044 131 131 ASP N N 119.433 0.25 1 1045 132 132 GLY H H 8.792 0.05 1 1046 132 132 GLY HA2 H 4.060 0.05 2 1047 132 132 GLY HA3 H 3.918 0.05 2 1048 132 132 GLY CA C 46.638 0.25 1 1049 132 132 GLY N N 106.183 0.25 1 1050 133 133 GLY H H 7.556 0.05 1 1051 133 133 GLY HA2 H 4.455 0.05 2 1052 133 133 GLY HA3 H 3.509 0.05 2 1053 133 133 GLY CA C 44.933 0.25 1 1054 133 133 GLY N N 106.433 0.25 1 1055 134 134 LYS H H 7.011 0.05 1 1056 134 134 LYS HA H 4.380 0.05 1 1057 134 134 LYS HB2 H 1.670 0.05 2 1058 134 134 LYS HB3 H 1.670 0.05 2 1059 134 134 LYS HG2 H 0.921 0.05 2 1060 134 134 LYS HG3 H 0.921 0.05 2 1061 134 134 LYS CA C 58.060 0.25 1 1062 134 134 LYS CB C 34.471 0.25 1 1063 134 134 LYS CG C 27.097 0.25 1 1064 134 134 LYS N N 111.683 0.25 1 1065 135 135 VAL H H 7.940 0.05 1 1066 135 135 VAL HA H 4.450 0.05 1 1067 135 135 VAL HB H 1.840 0.05 1 1068 135 135 VAL HG1 H 0.790 0.05 2 1069 135 135 VAL HG2 H 0.700 0.05 2 1070 135 135 VAL CA C 60.640 0.25 1 1071 135 135 VAL CB C 35.120 0.25 1 1072 135 135 VAL CG1 C 20.848 0.25 1 1073 135 135 VAL CG2 C 21.848 0.25 1 1074 135 135 VAL N N 120.187 0.25 1 1075 136 136 LEU H H 8.401 0.05 1 1076 136 136 LEU HA H 4.965 0.05 1 1077 136 136 LEU HB2 H 1.439 0.05 2 1078 136 136 LEU HB3 H 0.875 0.05 2 1079 136 136 LEU HG H 0.100 0.05 1 1080 136 136 LEU HD1 H 0.940 0.05 2 1081 136 136 LEU HD2 H 0.940 0.05 2 1082 136 136 LEU CA C 53.222 0.25 1 1083 136 136 LEU CB C 45.303 0.25 1 1084 136 136 LEU CG C 27.535 0.25 1 1085 136 136 LEU CD1 C 24.910 0.25 1 1086 136 136 LEU CD2 C 24.910 0.25 1 1087 136 136 LEU N N 128.684 0.25 1 1088 137 137 GLU H H 9.427 0.05 1 1089 137 137 GLU HA H 5.721 0.05 1 1090 137 137 GLU HB2 H 2.074 0.05 2 1091 137 137 GLU HB3 H 1.925 0.05 2 1092 137 137 GLU HG2 H 2.300 0.05 2 1093 137 137 GLU HG3 H 2.300 0.05 2 1094 137 137 GLU CA C 54.380 0.25 1 1095 137 137 GLU CB C 35.110 0.25 1 1096 137 137 GLU CG C 38.033 0.25 1 1097 137 137 GLU N N 127.059 0.25 1 1098 138 138 ALA H H 8.851 0.05 1 1099 138 138 ALA HA H 4.927 0.05 1 1100 138 138 ALA HB H 1.530 0.05 1 1101 138 138 ALA CA C 51.405 0.25 1 1102 138 138 ALA CB C 24.878 0.25 1 1103 138 138 ALA N N 121.684 0.25 1 1104 139 139 GLU H H 8.507 0.05 1 1105 139 139 GLU HA H 4.924 0.05 1 1106 139 139 GLU HB2 H 1.910 0.05 2 1107 139 139 GLU HB3 H 1.910 0.05 2 1108 139 139 GLU CA C 56.070 0.25 1 1109 139 139 GLU CB C 31.251 0.25 1 1110 139 139 GLU N N 117.684 0.25 1 1111 140 140 LEU H H 9.240 0.05 1 1112 140 140 LEU HA H 5.228 0.05 1 1113 140 140 LEU HB2 H 1.565 0.05 2 1114 140 140 LEU HB3 H 1.205 0.05 2 1115 140 140 LEU HG H 1.078 0.05 1 1116 140 140 LEU HD1 H 1.516 0.05 2 1117 140 140 LEU HD2 H -0.321 0.05 2 1118 140 140 LEU CA C 52.725 0.25 1 1119 140 140 LEU CB C 43.085 0.25 1 1120 140 140 LEU CG C 26.222 0.25 1 1121 140 140 LEU CD1 C 24.910 0.25 1 1122 140 140 LEU CD2 C 24.910 0.25 1 1123 140 140 LEU N N 123.934 0.25 1 1124 141 141 ARG H H 8.535 0.05 1 1125 141 141 ARG HA H 3.709 0.05 1 1126 141 141 ARG HB2 H 1.251 0.05 2 1127 141 141 ARG HB3 H 0.674 0.05 2 1128 141 141 ARG HG2 H 0.915 0.05 2 1129 141 141 ARG HG3 H 0.725 0.05 2 1130 141 141 ARG HD2 H 2.605 0.05 2 1131 141 141 ARG HD3 H 2.430 0.05 2 1132 141 141 ARG HE H 8.090 0.05 1 1133 141 141 ARG CA C 56.235 0.25 1 1134 141 141 ARG CB C 30.985 0.25 1 1135 141 141 ARG CG C 26.660 0.25 1 1136 141 141 ARG CD C 42.845 0.25 1 1137 141 141 ARG N N 125.934 0.25 1 1138 141 141 ARG NE N 76.326 0.25 1 1139 142 142 TYR H H 8.759 0.05 1 1140 142 142 TYR HA H 4.793 0.05 1 1141 142 142 TYR HB2 H 3.020 0.05 2 1142 142 142 TYR HB3 H 2.771 0.05 2 1143 142 142 TYR CA C 55.988 0.25 1 1144 142 142 TYR CB C 38.458 0.25 1 1145 142 142 TYR N N 123.934 0.25 1 1146 143 143 SER H H 8.802 0.05 1 1147 143 143 SER HA H 4.909 0.05 1 1148 143 143 SER HB2 H 3.960 0.05 2 1149 143 143 SER CA C 60.780 0.25 1 1150 143 143 SER CB C 62.409 0.25 1 1151 143 143 SER N N 117.809 0.25 1 1152 144 144 GLY H H 5.659 0.05 1 1153 144 144 GLY HA2 H 4.139 0.05 2 1154 144 144 GLY HA3 H 3.269 0.05 2 1155 144 144 GLY CA C 44.705 0.25 1 1156 144 144 GLY N N 106.558 0.25 1 1157 145 145 GLY H H 6.865 0.05 1 1158 145 145 GLY HA2 H 4.172 0.05 2 1159 145 145 GLY HA3 H 3.265 0.05 2 1160 145 145 GLY CA C 45.665 0.25 1 1161 145 145 GLY N N 108.683 0.25 1 1162 146 146 TRP H H 7.411 0.05 1 1163 146 146 TRP HA H 5.114 0.05 1 1164 146 146 TRP HB2 H 2.928 0.05 2 1165 146 146 TRP HB3 H 2.928 0.05 2 1166 146 146 TRP HD1 H 7.151 0.05 1 1167 146 146 TRP HE1 H 10.060 0.05 1 1168 146 146 TRP HZ2 H 7.410 0.05 1 1169 146 146 TRP CA C 56.000 0.25 1 1170 146 146 TRP CB C 32.365 0.25 1 1171 146 146 TRP N N 120.184 0.25 1 1172 146 146 TRP NE1 N 129.310 0.25 1 1173 147 147 ASN H H 9.581 0.05 1 1174 147 147 ASN HA H 5.243 0.05 1 1175 147 147 ASN HB2 H 2.809 0.05 2 1176 147 147 ASN HB3 H 2.052 0.05 2 1177 147 147 ASN CA C 52.245 0.25 1 1178 147 147 ASN CB C 42.120 0.25 1 1179 147 147 ASN N N 122.934 0.25 1 1180 148 148 ARG H H 8.856 0.05 1 1181 148 148 ARG HA H 4.903 0.05 1 1182 148 148 ARG HB2 H 1.957 0.05 2 1183 148 148 ARG HB3 H 1.957 0.05 2 1184 148 148 ARG HG2 H 1.601 0.05 2 1185 148 148 ARG HG3 H 1.601 0.05 2 1186 148 148 ARG CA C 56.633 0.25 1 1187 148 148 ARG CB C 29.531 0.25 1 1188 148 148 ARG N N 128.809 0.25 1 1189 149 149 SER H H 9.186 0.05 1 1190 149 149 SER HA H 4.983 0.05 1 1191 149 149 SER HB2 H 3.809 0.05 2 1192 149 149 SER HB3 H 3.346 0.05 2 1193 149 149 SER CA C 56.475 0.25 1 1194 149 149 SER CB C 65.783 0.25 1 1195 149 149 SER N N 123.184 0.25 1 1196 150 150 ARG H H 8.268 0.05 1 1197 150 150 ARG HA H 6.013 0.05 1 1198 150 150 ARG HB2 H 1.720 0.05 2 1199 150 150 ARG HB3 H 1.720 0.05 2 1200 150 150 ARG HG2 H 1.675 0.05 2 1201 150 150 ARG HG3 H 1.675 0.05 2 1202 150 150 ARG HD2 H 3.355 0.05 2 1203 150 150 ARG HD3 H 3.105 0.05 2 1204 150 150 ARG CA C 54.578 0.25 1 1205 150 150 ARG CB C 33.902 0.25 1 1206 150 150 ARG CG C 26.660 0.25 1 1207 150 150 ARG CD C 44.156 0.25 1 1208 150 150 ARG N N 122.184 0.25 1 1209 151 151 ILE H H 8.837 0.05 1 1210 151 151 ILE HA H 4.725 0.05 1 1211 151 151 ILE HB H 1.315 0.05 1 1212 151 151 ILE HG12 H 1.585 0.05 1 1213 151 151 ILE HG13 H 0.580 0.05 1 1214 151 151 ILE HG2 H 0.045 0.05 1 1215 151 151 ILE HD1 H 0.450 0.05 1 1216 151 151 ILE CA C 59.051 0.25 1 1217 151 151 ILE CB C 42.877 0.25 1 1218 151 151 ILE CG1 C 28.847 0.25 1 1219 151 151 ILE CG2 C 17.000 0.25 1 1220 151 151 ILE CD1 C 14.300 0.25 1 1221 151 151 ILE N N 120.559 0.25 1 1222 152 152 TYR H H 8.597 0.05 1 1223 152 152 TYR HA H 4.735 0.05 1 1224 152 152 TYR HB2 H 3.350 0.05 2 1225 152 152 TYR HB3 H 2.785 0.05 2 1226 152 152 TYR CA C 58.569 0.25 1 1227 152 152 TYR CB C 36.462 0.25 1 1228 152 152 TYR N N 127.309 0.25 1 1229 153 153 LEU H H 8.257 0.05 1 1230 153 153 LEU HA H 4.485 0.05 1 1231 153 153 LEU HB2 H 1.695 0.05 2 1232 153 153 LEU HB3 H 1.695 0.05 2 1233 153 153 LEU HD1 H 0.955 0.05 2 1234 153 153 LEU HD2 H 0.820 0.05 2 1235 153 153 LEU CA C 57.990 0.25 1 1236 153 153 LEU CB C 43.490 0.25 1 1237 153 153 LEU CD1 C 24.035 0.25 1 1238 153 153 LEU CD2 C 23.598 0.25 1 1239 153 153 LEU N N 126.433 0.25 1 1240 154 154 ASP H H 9.773 0.05 1 1241 154 154 ASP HA H 5.170 0.05 1 1242 154 154 ASP HB2 H 2.781 0.05 2 1243 154 154 ASP HB3 H 2.571 0.05 2 1244 154 154 ASP CA C 57.265 0.25 1 1245 154 154 ASP CB C 42.140 0.25 1 1246 154 154 ASP N N 116.059 0.25 1 1247 155 155 GLU H H 7.892 0.05 1 1248 155 155 GLU HA H 3.645 0.05 1 1249 155 155 GLU HB2 H 2.185 0.05 2 1250 155 155 GLU HB3 H 1.752 0.05 2 1251 155 155 GLU HG2 H 2.575 0.05 2 1252 155 155 GLU HG3 H 1.970 0.05 2 1253 155 155 GLU CA C 60.220 0.25 1 1254 155 155 GLU CB C 30.959 0.25 1 1255 155 155 GLU CG C 37.158 0.25 1 1256 155 155 GLU N N 117.184 0.25 1 1257 156 156 HIS H H 6.162 0.05 1 1258 156 156 HIS HA H 4.506 0.05 1 1259 156 156 HIS HB2 H 2.930 0.05 2 1260 156 156 HIS HB3 H 0.056 0.05 2 1261 156 156 HIS HD2 H 8.060 0.05 1 1262 156 156 HIS CA C 54.650 0.25 1 1263 156 156 HIS CB C 29.486 0.25 1 1264 156 156 HIS N N 106.683 0.25 1 1265 157 157 ILE H H 7.650 0.05 1 1266 157 157 ILE HA H 5.160 0.05 1 1267 157 157 ILE HB H 1.980 0.05 1 1268 157 157 ILE HG12 H 1.325 0.05 1 1269 157 157 ILE HG13 H 1.325 0.05 1 1270 157 157 ILE HG2 H 0.400 0.05 1 1271 157 157 ILE HD1 H 0.825 0.05 1 1272 157 157 ILE CA C 58.918 0.25 1 1273 157 157 ILE CB C 35.880 0.25 1 1274 157 157 ILE CG2 C 17.435 0.25 1 1275 157 157 ILE CD1 C 18.850 0.25 1 1276 157 157 ILE N N 119.684 0.25 1 1277 158 158 GLY H H 9.151 0.05 1 1278 158 158 GLY HA2 H 4.530 0.05 2 1279 158 158 GLY HA3 H 3.560 0.05 2 1280 158 158 GLY CA C 43.832 0.25 1 1281 158 158 GLY N N 114.684 0.25 1 1282 159 159 ASN H H 8.801 0.05 1 1283 159 159 ASN HA H 5.321 0.05 1 1284 159 159 ASN HB2 H 2.846 0.05 2 1285 159 159 ASN HB3 H 2.590 0.05 2 1286 159 159 ASN CA C 51.130 0.25 1 1287 159 159 ASN CB C 39.194 0.25 1 1288 159 159 ASN N N 116.683 0.25 1 1289 160 160 ARG H H 9.477 0.05 1 1290 160 160 ARG HA H 4.700 0.05 1 1291 160 160 ARG HB2 H 2.285 0.05 2 1292 160 160 ARG HB3 H 2.020 0.05 2 1293 160 160 ARG HG2 H 1.605 0.05 2 1294 160 160 ARG HG3 H 0.570 0.05 2 1295 160 160 ARG CA C 54.364 0.25 1 1296 160 160 ARG CB C 31.169 0.25 1 1297 160 160 ARG CG C 28.929 0.25 1 1298 160 160 ARG N N 128.683 0.25 1 1299 161 161 ASN H H 9.018 0.05 1 1300 161 161 ASN HA H 4.458 0.05 1 1301 161 161 ASN HB2 H 3.256 0.05 2 1302 161 161 ASN HB3 H 2.588 0.05 2 1303 161 161 ASN CA C 54.298 0.25 1 1304 161 161 ASN CB C 38.188 0.25 1 1305 161 161 ASN N N 125.433 0.25 1 1306 162 162 GLY H H 8.711 0.05 1 1307 162 162 GLY HA2 H 4.468 0.05 2 1308 162 162 GLY HA3 H 3.416 0.05 2 1309 162 162 GLY CA C 45.333 0.25 1 1310 162 162 GLY N N 106.560 0.25 1 1311 163 163 GLU H H 8.894 0.05 1 1312 163 163 GLU HA H 4.702 0.05 1 1313 163 163 GLU HB2 H 2.110 0.05 2 1314 163 163 GLU HB3 H 1.933 0.05 2 1315 163 163 GLU HG2 H 2.328 0.05 2 1316 163 163 GLU HG3 H 2.328 0.05 2 1317 163 163 GLU CA C 55.883 0.25 1 1318 163 163 GLU CB C 32.161 0.25 1 1319 163 163 GLU N N 126.184 0.25 1 1320 164 164 LEU H H 8.885 0.05 1 1321 164 164 LEU HA H 5.104 0.05 1 1322 164 164 LEU HB2 H 1.580 0.05 2 1323 164 164 LEU HB3 H 1.580 0.05 2 1324 164 164 LEU HD1 H 0.965 0.05 2 1325 164 164 LEU HD2 H 0.965 0.05 2 1326 164 164 LEU CA C 54.317 0.25 1 1327 164 164 LEU CB C 42.885 0.25 1 1328 164 164 LEU CD1 C 23.060 0.25 1 1329 164 164 LEU CD2 C 23.060 0.25 1 1330 164 164 LEU N N 124.934 0.25 1 1331 165 165 ILE H H 8.754 0.05 1 1332 165 165 ILE HA H 4.475 0.05 1 1333 165 165 ILE CA C 62.589 0.25 1 1334 165 165 ILE CB C 34.485 0.25 1 1335 165 165 ILE N N 116.934 0.25 1 1336 166 166 HIS H H 8.557 0.05 1 1337 166 166 HIS HA H 5.137 0.05 1 1338 166 166 HIS HB2 H 2.732 0.05 2 1339 166 166 HIS HB3 H 2.111 0.05 2 1340 166 166 HIS CA C 54.629 0.25 1 1341 166 166 HIS CB C 29.207 0.25 1 1342 166 166 HIS N N 121.184 0.25 1 1343 167 167 CYS H H 8.208 0.05 1 1344 167 167 CYS HA H 4.315 0.05 1 1345 167 167 CYS HB2 H 2.675 0.05 2 1346 167 167 CYS HB3 H 2.610 0.05 2 1347 167 167 CYS CA C 57.894 0.25 1 1348 167 167 CYS CB C 30.179 0.25 1 1349 167 167 CYS N N 130.059 0.25 1 stop_ save_