data_18978 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ph1500: a homohexameric protein centered on a 12-bladed beta-propeller ; _BMRB_accession_number 18978 _BMRB_flat_file_name bmr18978.str _Entry_type original _Submission_date 2013-01-28 _Accession_date 2013-01-28 _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 Varnay Ilka . . 2 Truffault Vincent . . 3 Kessler Horst . . 4 Coles Murray . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 883 "13C chemical shifts" 674 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-10 update BMRB 'update entry citation' 2013-03-01 original author 'original release' stop_ _Original_release_date 2013-02-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Optimized measurement temperature gives access to the solution structure of a 49 kDa homohexameric -propeller. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20961124 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Varnay Ilka . . 2 Truffault Vincent . . 3 Djuranovic Sergej . . 4 Ursinus Astrid . . 5 Coles Murray . . 6 Kessler Horst . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 132 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15692 _Page_last 15698 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title ; Optimized measurement temperature gives access to the solution structure of a 49 kDa homohexameric -propeller ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20961124 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Varnay Ilka . . 2 Truffault Vincent . . 3 Djuranovic Sergej D. . 4 Ursinus Astrid . . 5 Coles Murray . . 6 Kessler Horst . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 132 _Journal_issue 44 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 15692 _Page_last 15698 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ph1500: a homohexameric protein centered on a 12-bladed beta-propeller' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ph1500_1 $Ph1500 Ph1500_2 $Ph1500 Ph1500_3 $Ph1500 Ph1500_4 $Ph1500 Ph1500_5 $Ph1500 Ph1500_6 $Ph1500 Ph1500N $Ph1500N Ph1500C $Ph1500C 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_Ph1500 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ph1500 _Molecular_mass 16728.898 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; EGVIMSELKLKPLPKVELPP DFVDVIRIKLQGKTVRTGDV IGISILGKEVKFKVVQAYPS PLRVEDRTKITLVTHPVDVL EAKIKGIKDVILDENLIVVI TEENEVLIFNQNLEELYRGK FENLNKVLVRNDLVVIIDEQ KLTLIRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLU 2 -1 GLY 3 1 VAL 4 2 ILE 5 3 MET 6 4 SER 7 5 GLU 8 6 LEU 9 7 LYS 10 8 LEU 11 9 LYS 12 10 PRO 13 11 LEU 14 12 PRO 15 13 LYS 16 14 VAL 17 15 GLU 18 16 LEU 19 17 PRO 20 18 PRO 21 19 ASP 22 20 PHE 23 21 VAL 24 22 ASP 25 23 VAL 26 24 ILE 27 25 ARG 28 26 ILE 29 27 LYS 30 28 LEU 31 29 GLN 32 30 GLY 33 31 LYS 34 32 THR 35 33 VAL 36 34 ARG 37 35 THR 38 36 GLY 39 37 ASP 40 38 VAL 41 39 ILE 42 40 GLY 43 41 ILE 44 42 SER 45 43 ILE 46 44 LEU 47 45 GLY 48 46 LYS 49 47 GLU 50 48 VAL 51 49 LYS 52 50 PHE 53 51 LYS 54 52 VAL 55 53 VAL 56 54 GLN 57 55 ALA 58 56 TYR 59 57 PRO 60 58 SER 61 59 PRO 62 60 LEU 63 61 ARG 64 62 VAL 65 63 GLU 66 64 ASP 67 65 ARG 68 66 THR 69 67 LYS 70 68 ILE 71 69 THR 72 70 LEU 73 71 VAL 74 72 THR 75 73 HIS 76 74 PRO 77 75 VAL 78 76 ASP 79 77 VAL 80 78 LEU 81 79 GLU 82 80 ALA 83 81 LYS 84 82 ILE 85 83 LYS 86 84 GLY 87 85 ILE 88 86 LYS 89 87 ASP 90 88 VAL 91 89 ILE 92 90 LEU 93 91 ASP 94 92 GLU 95 93 ASN 96 94 LEU 97 95 ILE 98 96 VAL 99 97 VAL 100 98 ILE 101 99 THR 102 100 GLU 103 101 GLU 104 102 ASN 105 103 GLU 106 104 VAL 107 105 LEU 108 106 ILE 109 107 PHE 110 108 ASN 111 109 GLN 112 110 ASN 113 111 LEU 114 112 GLU 115 113 GLU 116 114 LEU 117 115 TYR 118 116 ARG 119 117 GLY 120 118 LYS 121 119 PHE 122 120 GLU 123 121 ASN 124 122 LEU 125 123 ASN 126 124 LYS 127 125 VAL 128 126 LEU 129 127 VAL 130 128 ARG 131 129 ASN 132 130 ASP 133 131 LEU 134 132 VAL 135 133 VAL 136 134 ILE 137 135 ILE 138 136 ASP 139 137 GLU 140 138 GLN 141 139 LYS 142 140 LEU 143 141 THR 144 142 LEU 145 143 ILE 146 144 ARG 147 145 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP O59169 Ph1500 . . . . . stop_ save_ save_Ph1500N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ph1500N _Molecular_mass 16728.898 _Mol_thiol_state 'not present' _Details . _Residue_count 83 _Mol_residue_sequence ; MHHHHHHEGVIMSELKLKPL PKVELPPDFVDVIRIKLQGK TVRTGDVIGISILGKEVKFK VVQAYPSPLRVEDRTKITLV THP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 HIS 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 GLU 9 9 GLY 10 10 VAL 11 11 ILE 12 12 MET 13 13 SER 14 14 GLU 15 15 LEU 16 16 LYS 17 17 LEU 18 18 LYS 19 19 PRO 20 20 LEU 21 21 PRO 22 22 LYS 23 23 VAL 24 24 GLU 25 25 LEU 26 26 PRO 27 27 PRO 28 28 ASP 29 29 PHE 30 30 VAL 31 31 ASP 32 32 VAL 33 33 ILE 34 34 ARG 35 35 ILE 36 36 LYS 37 37 LEU 38 38 GLN 39 39 GLY 40 40 LYS 41 41 THR 42 42 VAL 43 43 ARG 44 44 THR 45 45 GLY 46 46 ASP 47 47 VAL 48 48 ILE 49 49 GLY 50 50 ILE 51 51 SER 52 52 ILE 53 53 LEU 54 54 GLY 55 55 LYS 56 56 GLU 57 57 VAL 58 58 LYS 59 59 PHE 60 60 LYS 61 61 VAL 62 62 VAL 63 63 GLN 64 64 ALA 65 65 TYR 66 66 PRO 67 67 SER 68 68 PRO 69 69 LEU 70 70 ARG 71 71 VAL 72 72 GLU 73 73 ASP 74 74 ARG 75 75 THR 76 76 LYS 77 77 ILE 78 78 THR 79 79 LEU 80 80 VAL 81 81 THR 82 82 HIS 83 83 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Ph1500C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ph1500C _Molecular_mass 16728.898 _Mol_thiol_state 'not present' _Details . _Residue_count 78 _Mol_residue_sequence ; MHHHHHHVDVLEAKIKGIKD VILDENLIVVITEENEVLIF NQNLEELYRGKFENLNKVLV RNDLVVIIDEQKLTLIRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 HIS 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 VAL 9 9 ASP 10 10 VAL 11 11 LEU 12 12 GLU 13 13 ALA 14 14 LYS 15 15 ILE 16 16 LYS 17 17 GLY 18 18 ILE 19 19 LYS 20 20 ASP 21 21 VAL 22 22 ILE 23 23 LEU 24 24 ASP 25 25 GLU 26 26 ASN 27 27 LEU 28 28 ILE 29 29 VAL 30 30 VAL 31 31 ILE 32 32 THR 33 33 GLU 34 34 GLU 35 35 ASN 36 36 GLU 37 37 VAL 38 38 LEU 39 39 ILE 40 40 PHE 41 41 ASN 42 42 GLN 43 43 ASN 44 44 LEU 45 45 GLU 46 46 GLU 47 47 LEU 48 48 TYR 49 49 ARG 50 50 GLY 51 51 LYS 52 52 PHE 53 53 GLU 54 54 ASN 55 55 LEU 56 56 ASN 57 57 LYS 58 58 VAL 59 59 LEU 60 60 VAL 61 61 ARG 62 62 ASN 63 63 ASP 64 64 LEU 65 65 VAL 66 66 VAL 67 67 ILE 68 68 ILE 69 69 ASP 70 70 GLU 71 71 GLN 72 72 LYS 73 73 LEU 74 74 THR 75 75 LEU 76 76 ILE 77 77 ARG 78 78 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP O59169 Ph1500 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ph1500 Euryarchaeotes 53953 Archaea . Pyrococcus horikoshii 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 $Ph1500 'recombinant technology' . Escherichia coli . pET28b 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 $Ph1500C 1.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ph1500C 0.6 mM '[U-85% 2H; U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ph1500N 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ph1500N 1.0 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ph1500 0.6 mM '[U-85% 2H; U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_4 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_NNH-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH-NOESY' _Sample_label $sample_4 save_ save_3D_CNH-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_CCH-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-NOESY' _Sample_label $sample_3 save_ save_2D_15N-filtered_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-filtered 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_trHNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHNCO' _Sample_label $sample_2 save_ save_3D_trHN(CA)CO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHN(CA)CO' _Sample_label $sample_2 save_ save_3D_trHNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHNCA' _Sample_label $sample_2 save_ save_3D_trHNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHNCACB' _Sample_label $sample_2 save_ save_3D_trHNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHNCO' _Sample_label $sample_1 save_ save_3D_trHNCA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHNCA' _Sample_label $sample_1 save_ save_3D_trHN(CA)CO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D trHN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_3D_H(C)CH-TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-COSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-COSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-COSY' _Sample_label $sample_1 save_ save_2D_15N-filtered_1H-1H_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-filtered 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_NNH-NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH-NOESY' _Sample_label $sample_1 save_ save_3D_CNH-NOESY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CCH-NOESY_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_5 save_ save_2D_1H-15N_CRINEPT_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N CRINEPT' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 7.2 . pH pressure 1 . atm temperature 353 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 7.2 . pH pressure 1 . atm temperature 318 . 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 2.6 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal 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_ _Experiment_label '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D trHNCO' '3D trHN(CA)CO' '3D trHNCA' '3D trHNCACB' '3D HN(CA)HA' '3D H(C)CH-TOCSY' '3D (H)CCH-COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ph1500_1 _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 -2 2 GLY H H 8.39 0.02 1 2 -2 2 GLY HA2 H 3.86 0.02 2 3 -2 2 GLY HA3 H 3.90 0.02 2 4 -2 2 GLY CA C 45.15 0.05 1 5 -2 2 GLY N N 110.00 0.05 1 6 -1 3 VAL H H 7.87 0.02 1 7 -1 3 VAL HA H 4.04 0.02 1 8 -1 3 VAL HB H 1.95 0.02 1 9 -1 3 VAL HG1 H 0.81 0.02 1 10 -1 3 VAL HG2 H 0.81 0.02 1 11 -1 3 VAL C C 175.88 0.05 1 12 -1 3 VAL CA C 62.11 0.05 1 13 -1 3 VAL CB C 32.76 0.05 1 14 -1 3 VAL CG1 C 20.72 0.05 1 15 -1 3 VAL CG2 C 20.72 0.05 1 16 -1 3 VAL N N 119.73 0.05 1 17 0 4 ILE H H 8.23 0.02 1 18 0 4 ILE HA H 4.09 0.02 1 19 0 4 ILE HB H 1.75 0.02 1 20 0 4 ILE HG12 H 1.07 0.02 2 21 0 4 ILE HG13 H 1.39 0.02 2 22 0 4 ILE HG2 H 0.77 0.02 1 23 0 4 ILE HD1 H 0.71 0.02 1 24 0 4 ILE C C 175.85 0.05 1 25 0 4 ILE CA C 60.80 0.05 1 26 0 4 ILE CB C 38.47 0.05 1 27 0 4 ILE CG1 C 27.13 0.05 1 28 0 4 ILE CG2 C 17.41 0.05 1 29 0 4 ILE CD1 C 12.54 0.05 1 30 0 4 ILE N N 125.57 0.05 1 31 1 5 MET H H 8.37 0.02 1 32 1 5 MET HA H 4.54 0.02 1 33 1 5 MET HB2 H 1.95 0.02 1 34 1 5 MET HB3 H 2.03 0.02 1 35 1 5 MET HG2 H 2.45 0.02 2 36 1 5 MET HG3 H 2.54 0.02 2 37 1 5 MET HE H 2.00 0.02 1 38 1 5 MET C C 174.83 0.05 1 39 1 5 MET CA C 54.79 0.05 1 40 1 5 MET CB C 32.64 0.05 1 41 1 5 MET CG C 31.92 0.05 1 42 1 5 MET CE C 16.91 0.05 1 43 1 5 MET N N 125.93 0.05 1 44 2 6 SER H H 7.99 0.02 1 45 2 6 SER HA H 5.03 0.02 1 46 2 6 SER HB2 H 3.85 0.02 1 47 2 6 SER HB3 H 3.97 0.02 1 48 2 6 SER C C 174.33 0.05 1 49 2 6 SER CA C 57.32 0.05 1 50 2 6 SER CB C 64.79 0.05 1 51 2 6 SER N N 116.40 0.05 1 52 3 7 GLU H H 9.43 0.02 1 53 3 7 GLU HA H 5.25 0.02 1 54 3 7 GLU HB2 H 1.93 0.02 1 55 3 7 GLU HB3 H 1.93 0.02 1 56 3 7 GLU HG2 H 1.98 0.02 2 57 3 7 GLU HG3 H 2.09 0.02 2 58 3 7 GLU C C 172.98 0.05 1 59 3 7 GLU CA C 55.39 0.05 1 60 3 7 GLU CB C 33.91 0.05 1 61 3 7 GLU CG C 36.23 0.05 1 62 3 7 GLU N N 123.67 0.05 1 63 4 8 LEU H H 8.93 0.02 1 64 4 8 LEU HA H 4.87 0.02 1 65 4 8 LEU HB2 H 1.23 0.02 1 66 4 8 LEU HB3 H 1.58 0.02 1 67 4 8 LEU HG H 1.34 0.02 1 68 4 8 LEU HD1 H 0.70 0.02 2 69 4 8 LEU HD2 H 0.80 0.02 2 70 4 8 LEU C C 174.00 0.05 1 71 4 8 LEU CA C 53.02 0.05 1 72 4 8 LEU CB C 46.04 0.05 1 73 4 8 LEU CG C 26.50 0.05 1 74 4 8 LEU CD1 C 26.20 0.05 2 75 4 8 LEU CD2 C 26.14 0.05 2 76 4 8 LEU N N 125.35 0.05 1 77 5 9 LYS H H 8.84 0.02 1 78 5 9 LYS HA H 5.36 0.02 1 79 5 9 LYS HB2 H 1.49 0.02 1 80 5 9 LYS HB3 H 1.73 0.02 1 81 5 9 LYS HG2 H 1.13 0.02 2 82 5 9 LYS HG3 H 1.36 0.02 2 83 5 9 LYS HD2 H 1.55 0.02 1 84 5 9 LYS HD3 H 1.55 0.02 1 85 5 9 LYS HE2 H 2.77 0.02 1 86 5 9 LYS HE3 H 2.77 0.02 1 87 5 9 LYS C C 175.66 0.05 1 88 5 9 LYS CA C 54.94 0.05 1 89 5 9 LYS CB C 34.28 0.05 1 90 5 9 LYS CG C 25.44 0.05 1 91 5 9 LYS CD C 29.47 0.05 1 92 5 9 LYS CE C 42.06 0.05 1 93 5 9 LYS N N 124.64 0.05 1 94 6 10 LEU H H 8.82 0.02 1 95 6 10 LEU HA H 5.43 0.02 1 96 6 10 LEU HB2 H 1.29 0.02 1 97 6 10 LEU HB3 H 1.66 0.02 1 98 6 10 LEU HG H 1.44 0.02 1 99 6 10 LEU HD1 H 0.38 0.02 1 100 6 10 LEU HD2 H 0.66 0.02 1 101 6 10 LEU C C 174.63 0.05 1 102 6 10 LEU CA C 52.90 0.05 1 103 6 10 LEU CB C 46.91 0.05 1 104 6 10 LEU CG C 26.55 0.05 1 105 6 10 LEU CD1 C 26.20 0.05 1 106 6 10 LEU CD2 C 25.33 0.05 1 107 6 10 LEU N N 123.46 0.05 1 108 7 11 LYS H H 9.11 0.02 1 109 7 11 LYS HA H 5.49 0.02 1 110 7 11 LYS HB2 H 1.75 0.02 1 111 7 11 LYS HB3 H 1.57 0.02 1 112 7 11 LYS HG2 H 1.32 0.02 2 113 7 11 LYS HG3 H 1.39 0.02 2 114 7 11 LYS HD2 H 1.49 0.02 1 115 7 11 LYS HD3 H 1.49 0.02 1 116 7 11 LYS HE2 H 2.76 0.02 1 117 7 11 LYS HE3 H 2.76 0.02 1 118 7 11 LYS CA C 52.27 0.05 1 119 7 11 LYS CB C 37.50 0.05 1 120 7 11 LYS CG C 24.04 0.05 1 121 7 11 LYS CD C 29.66 0.05 1 122 7 11 LYS CE C 42.06 0.05 1 123 7 11 LYS N N 122.23 0.05 1 124 8 12 PRO HA H 4.10 0.02 1 125 8 12 PRO HB2 H 1.96 0.02 1 126 8 12 PRO HB3 H 1.96 0.02 1 127 8 12 PRO HG2 H 1.87 0.02 2 128 8 12 PRO HG3 H 2.25 0.02 2 129 8 12 PRO HD2 H 4.07 0.02 2 130 8 12 PRO HD3 H 3.76 0.02 2 131 8 12 PRO CA C 62.44 0.05 1 132 8 12 PRO CB C 30.64 0.05 1 133 8 12 PRO CG C 27.31 0.05 1 134 8 12 PRO CD C 51.09 0.05 1 135 9 13 LEU H H 8.49 0.02 1 136 9 13 LEU HA H 4.32 0.02 1 137 9 13 LEU HB2 H 1.46 0.02 1 138 9 13 LEU HB3 H 1.60 0.02 1 139 9 13 LEU HG H 1.51 0.02 1 140 9 13 LEU HD1 H 0.78 0.02 1 141 9 13 LEU HD2 H 0.78 0.02 1 142 9 13 LEU CA C 57.68 0.05 1 143 9 13 LEU CB C 38.76 0.05 1 144 9 13 LEU CG C 28.46 0.05 1 145 9 13 LEU CD1 C 25.46 0.05 1 146 9 13 LEU CD2 C 23.38 0.05 1 147 9 13 LEU N N 123.25 0.05 1 148 10 14 PRO HA H 4.53 0.02 1 149 10 14 PRO HB2 H 1.70 0.02 1 150 10 14 PRO HB3 H 1.70 0.02 1 151 10 14 PRO HG2 H 1.72 0.02 2 152 10 14 PRO HG3 H 2.07 0.02 2 153 10 14 PRO HD2 H 3.50 0.02 1 154 10 14 PRO HD3 H 3.64 0.02 1 155 10 14 PRO CA C 62.88 0.05 1 156 10 14 PRO CB C 31.42 0.05 1 157 10 14 PRO CG C 27.45 0.05 1 158 10 14 PRO CD C 49.45 0.05 1 159 11 15 LYS H H 8.18 0.02 1 160 11 15 LYS HA H 4.11 0.02 1 161 11 15 LYS HB2 H 1.62 0.02 2 162 11 15 LYS HB3 H 1.71 0.02 2 163 11 15 LYS HG2 H 1.18 0.02 2 164 11 15 LYS HG3 H 1.30 0.02 2 165 11 15 LYS HD2 H 1.61 0.02 1 166 11 15 LYS HD3 H 1.61 0.02 1 167 11 15 LYS HE2 H 2.90 0.02 1 168 11 15 LYS HE3 H 2.90 0.02 1 169 11 15 LYS C C 175.68 0.05 1 170 11 15 LYS CA C 56.21 0.05 1 171 11 15 LYS CB C 30.66 0.05 1 172 11 15 LYS CG C 24.71 0.05 1 173 11 15 LYS CD C 28.92 0.05 1 174 11 15 LYS CE C 42.05 0.05 1 175 11 15 LYS N N 119.16 0.05 1 176 12 16 VAL H H 7.53 0.02 1 177 12 16 VAL HA H 4.28 0.02 1 178 12 16 VAL HB H 1.86 0.02 1 179 12 16 VAL HG1 H 0.67 0.02 1 180 12 16 VAL HG2 H 0.67 0.02 1 181 12 16 VAL C C 173.69 0.05 1 182 12 16 VAL CA C 59.83 0.05 1 183 12 16 VAL CB C 34.55 0.05 1 184 12 16 VAL CG1 C 20.11 0.05 1 185 12 16 VAL CG2 C 20.11 0.05 1 186 12 16 VAL N N 121.82 0.05 1 187 13 17 GLU H H 8.27 0.02 1 188 13 17 GLU HA H 4.33 0.02 1 189 13 17 GLU HB2 H 1.78 0.02 2 190 13 17 GLU HB3 H 1.83 0.02 2 191 13 17 GLU HG2 H 2.07 0.02 2 192 13 17 GLU HG3 H 2.14 0.02 2 193 13 17 GLU C C 175.39 0.05 1 194 13 17 GLU CA C 55.22 0.05 1 195 13 17 GLU CB C 29.97 0.05 1 196 13 17 GLU CG C 36.07 0.05 1 197 13 17 GLU N N 125.61 0.05 1 198 14 18 LEU H H 8.48 0.02 1 199 14 18 LEU HA H 4.52 0.02 1 200 14 18 LEU HB2 H 1.05 0.02 1 201 14 18 LEU HB3 H 1.54 0.02 1 202 14 18 LEU HG H 1.47 0.02 1 203 14 18 LEU HD1 H 0.69 0.02 1 204 14 18 LEU HD2 H 0.48 0.02 1 205 14 18 LEU CA C 51.66 0.05 1 206 14 18 LEU CB C 41.75 0.05 1 207 14 18 LEU CG C 26.17 0.05 1 208 14 18 LEU CD1 C 25.84 0.05 1 209 14 18 LEU CD2 C 23.10 0.05 1 210 14 18 LEU N N 125.88 0.05 1 211 15 19 PRO HA H 4.76 0.02 1 212 15 19 PRO HB2 H 2.09 0.02 1 213 15 19 PRO HB3 H 2.41 0.02 1 214 15 19 PRO HG2 H 1.95 0.02 2 215 15 19 PRO HG3 H 2.07 0.02 2 216 15 19 PRO HD2 H 3.69 0.02 2 217 15 19 PRO HD3 H 3.17 0.02 2 218 15 19 PRO CA C 61.33 0.05 1 219 15 19 PRO CB C 31.06 0.05 1 220 15 19 PRO CG C 27.30 0.05 1 221 15 19 PRO CD C 50.10 0.05 1 222 16 20 PRO HA H 4.39 0.02 1 223 16 20 PRO HB2 H 1.97 0.02 1 224 16 20 PRO HB3 H 2.38 0.02 1 225 16 20 PRO HG2 H 2.07 0.02 1 226 16 20 PRO HG3 H 2.07 0.02 1 227 16 20 PRO HD2 H 3.82 0.02 2 228 16 20 PRO HD3 H 3.72 0.02 2 229 16 20 PRO CA C 64.55 0.05 1 230 16 20 PRO CB C 31.77 0.05 1 231 16 20 PRO CG C 27.46 0.05 1 232 16 20 PRO CD C 50.35 0.05 1 233 17 21 ASP H H 8.56 0.02 1 234 17 21 ASP HA H 4.62 0.02 1 235 17 21 ASP HB2 H 2.69 0.02 1 236 17 21 ASP HB3 H 2.89 0.02 1 237 17 21 ASP C C 177.10 0.05 1 238 17 21 ASP CA C 53.89 0.05 1 239 17 21 ASP CB C 39.12 0.05 1 240 17 21 ASP N N 115.82 0.05 1 241 18 22 PHE H H 7.94 0.02 1 242 18 22 PHE HA H 4.18 0.02 1 243 18 22 PHE HB2 H 3.33 0.02 1 244 18 22 PHE HB3 H 2.95 0.02 1 245 18 22 PHE HD1 H 7.15 0.02 1 246 18 22 PHE HD2 H 7.15 0.02 1 247 18 22 PHE HE1 H 6.92 0.02 1 248 18 22 PHE HE2 H 6.92 0.02 1 249 18 22 PHE HZ H 7.15 0.02 1 250 18 22 PHE C C 176.74 0.05 1 251 18 22 PHE CA C 61.02 0.05 1 252 18 22 PHE CB C 39.23 0.05 1 253 18 22 PHE CD1 C 131.52 0.05 1 254 18 22 PHE CD2 C 131.52 0.05 1 255 18 22 PHE CE1 C 131.27 0.05 1 256 18 22 PHE CE2 C 131.27 0.05 1 257 18 22 PHE CZ C 128.23 0.05 1 258 18 22 PHE N N 119.61 0.05 1 259 19 23 VAL H H 8.01 0.02 1 260 19 23 VAL HA H 3.35 0.02 1 261 19 23 VAL HB H 1.97 0.02 1 262 19 23 VAL HG1 H 0.88 0.02 1 263 19 23 VAL HG2 H 0.88 0.02 1 264 19 23 VAL C C 176.40 0.05 1 265 19 23 VAL CA C 66.51 0.05 1 266 19 23 VAL CB C 31.02 0.05 1 267 19 23 VAL CG1 C 21.47 0.05 1 268 19 23 VAL CG2 C 21.47 0.05 1 269 19 23 VAL N N 116.37 0.05 1 270 20 24 ASP H H 7.42 0.02 1 271 20 24 ASP HA H 4.31 0.02 1 272 20 24 ASP HB2 H 2.61 0.02 2 273 20 24 ASP HB3 H 2.69 0.02 2 274 20 24 ASP C C 178.36 0.05 1 275 20 24 ASP CA C 57.11 0.05 1 276 20 24 ASP CB C 40.45 0.05 1 277 20 24 ASP N N 119.19 0.05 1 278 21 25 VAL H H 7.19 0.02 1 279 21 25 VAL HA H 3.51 0.02 1 280 21 25 VAL HB H 1.70 0.02 1 281 21 25 VAL HG1 H 0.74 0.02 1 282 21 25 VAL HG2 H 0.87 0.02 1 283 21 25 VAL C C 178.10 0.05 1 284 21 25 VAL CA C 65.57 0.05 1 285 21 25 VAL CB C 31.41 0.05 1 286 21 25 VAL CG1 C 21.50 0.05 1 287 21 25 VAL CG2 C 21.50 0.05 1 288 21 25 VAL N N 119.83 0.05 1 289 22 26 ILE H H 7.66 0.02 1 290 22 26 ILE HA H 3.17 0.02 1 291 22 26 ILE HB H 1.57 0.02 1 292 22 26 ILE HG12 H 1.30 0.02 1 293 22 26 ILE HG13 H 0.48 0.02 1 294 22 26 ILE HG2 H 0.40 0.02 1 295 22 26 ILE HD1 H 0.37 0.02 1 296 22 26 ILE C C 176.66 0.05 1 297 22 26 ILE CA C 65.22 0.05 1 298 22 26 ILE CB C 37.50 0.05 1 299 22 26 ILE CG1 C 28.66 0.05 1 300 22 26 ILE CG2 C 17.55 0.05 1 301 22 26 ILE CD1 C 13.94 0.05 1 302 22 26 ILE N N 118.49 0.05 1 303 23 27 ARG H H 7.83 0.02 1 304 23 27 ARG HA H 3.38 0.02 1 305 23 27 ARG HB2 H 1.80 0.02 1 306 23 27 ARG HB3 H 1.80 0.02 1 307 23 27 ARG HG2 H 1.41 0.02 1 308 23 27 ARG HG3 H 1.41 0.02 1 309 23 27 ARG HD2 H 3.24 0.02 2 310 23 27 ARG HD3 H 3.34 0.02 2 311 23 27 ARG HE H 7.31 0.02 1 312 23 27 ARG C C 178.06 0.05 1 313 23 27 ARG CA C 60.57 0.05 1 314 23 27 ARG CB C 30.07 0.05 1 315 23 27 ARG CG C 27.75 0.05 1 316 23 27 ARG CD C 43.22 0.05 1 317 23 27 ARG N N 118.26 0.05 1 318 23 27 ARG NE N 83.28 0.05 1 319 24 28 ILE H H 7.35 0.02 1 320 24 28 ILE HA H 3.72 0.02 1 321 24 28 ILE HB H 1.87 0.02 1 322 24 28 ILE HG12 H 1.18 0.02 1 323 24 28 ILE HG13 H 1.61 0.02 1 324 24 28 ILE HG2 H 0.87 0.02 1 325 24 28 ILE HD1 H 0.79 0.02 1 326 24 28 ILE C C 179.09 0.05 1 327 24 28 ILE CA C 64.06 0.05 1 328 24 28 ILE CB C 38.03 0.05 1 329 24 28 ILE CG1 C 29.10 0.05 1 330 24 28 ILE CG2 C 17.26 0.05 1 331 24 28 ILE CD1 C 12.81 0.05 1 332 24 28 ILE N N 116.75 0.05 1 333 25 29 LYS H H 7.88 0.02 1 334 25 29 LYS HA H 4.09 0.02 1 335 25 29 LYS HB2 H 1.80 0.02 1 336 25 29 LYS HB3 H 1.80 0.02 1 337 25 29 LYS HG2 H 1.43 0.02 2 338 25 29 LYS HG3 H 1.55 0.02 2 339 25 29 LYS HD2 H 1.67 0.02 1 340 25 29 LYS HD3 H 1.67 0.02 1 341 25 29 LYS HE2 H 2.91 0.02 2 342 25 29 LYS HE3 H 3.01 0.02 2 343 25 29 LYS C C 178.56 0.05 1 344 25 29 LYS CA C 57.65 0.05 1 345 25 29 LYS CB C 32.09 0.05 1 346 25 29 LYS CG C 25.35 0.05 1 347 25 29 LYS CD C 28.45 0.05 1 348 25 29 LYS CE C 42.26 0.05 1 349 25 29 LYS N N 118.70 0.05 1 350 26 30 LEU H H 7.86 0.02 1 351 26 30 LEU HA H 4.23 0.02 1 352 26 30 LEU HB2 H 1.45 0.02 1 353 26 30 LEU HB3 H 1.55 0.02 1 354 26 30 LEU HG H 1.62 0.02 1 355 26 30 LEU HD1 H 0.50 0.02 1 356 26 30 LEU HD2 H 0.62 0.02 1 357 26 30 LEU C C 175.88 0.05 1 358 26 30 LEU CA C 54.09 0.05 1 359 26 30 LEU CB C 43.31 0.05 1 360 26 30 LEU CG C 26.24 0.05 1 361 26 30 LEU CD1 C 26.02 0.05 1 362 26 30 LEU CD2 C 22.60 0.05 1 363 26 30 LEU N N 116.38 0.05 1 364 27 31 GLN H H 7.19 0.02 1 365 27 31 GLN HA H 3.53 0.02 1 366 27 31 GLN HB2 H 2.11 0.02 1 367 27 31 GLN HB3 H 1.96 0.02 1 368 27 31 GLN HG2 H 2.27 0.02 2 369 27 31 GLN HG3 H 2.44 0.02 2 370 27 31 GLN HE21 H 6.53 0.02 1 371 27 31 GLN HE22 H 7.32 0.02 1 372 27 31 GLN C C 177.48 0.05 1 373 27 31 GLN CA C 58.37 0.05 1 374 27 31 GLN CB C 28.30 0.05 1 375 27 31 GLN CG C 33.54 0.05 1 376 27 31 GLN N N 119.21 0.05 1 377 27 31 GLN NE2 N 110.80 0.05 1 378 28 32 GLY H H 8.94 0.02 1 379 28 32 GLY HA2 H 4.22 0.02 1 380 28 32 GLY HA3 H 3.54 0.02 1 381 28 32 GLY C C 174.07 0.05 1 382 28 32 GLY CA C 45.28 0.05 1 383 28 32 GLY N N 113.49 0.05 1 384 29 33 LYS H H 8.35 0.02 1 385 29 33 LYS HA H 4.40 0.02 1 386 29 33 LYS HB2 H 1.71 0.02 1 387 29 33 LYS HB3 H 1.88 0.02 1 388 29 33 LYS HG2 H 1.29 0.02 2 389 29 33 LYS HG3 H 1.36 0.02 2 390 29 33 LYS HD2 H 1.61 0.02 1 391 29 33 LYS HD3 H 1.61 0.02 1 392 29 33 LYS HE2 H 3.01 0.02 1 393 29 33 LYS HE3 H 3.01 0.02 1 394 29 33 LYS C C 175.56 0.05 1 395 29 33 LYS CA C 55.66 0.05 1 396 29 33 LYS CB C 32.87 0.05 1 397 29 33 LYS CG C 25.48 0.05 1 398 29 33 LYS CD C 28.80 0.05 1 399 29 33 LYS CE C 42.26 0.05 1 400 29 33 LYS N N 122.06 0.05 1 401 30 34 THR H H 8.41 0.02 1 402 30 34 THR HA H 5.33 0.02 1 403 30 34 THR HB H 3.89 0.02 1 404 30 34 THR HG2 H 0.98 0.02 1 405 30 34 THR C C 174.86 0.05 1 406 30 34 THR CA C 62.04 0.05 1 407 30 34 THR CB C 69.42 0.05 1 408 30 34 THR CG2 C 21.62 0.05 1 409 30 34 THR N N 118.15 0.05 1 410 31 35 VAL H H 9.14 0.02 1 411 31 35 VAL HA H 4.57 0.02 1 412 31 35 VAL HB H 1.94 0.02 1 413 31 35 VAL HG1 H 0.84 0.02 1 414 31 35 VAL HG2 H 0.74 0.02 1 415 31 35 VAL C C 172.97 0.05 1 416 31 35 VAL CA C 59.45 0.05 1 417 31 35 VAL CB C 35.88 0.05 1 418 31 35 VAL CG1 C 22.80 0.05 1 419 31 35 VAL CG2 C 20.18 0.05 1 420 31 35 VAL N N 122.51 0.05 1 421 32 36 ARG H H 8.42 0.02 1 422 32 36 ARG HA H 4.75 0.02 1 423 32 36 ARG HB2 H 1.59 0.02 1 424 32 36 ARG HB3 H 1.59 0.02 1 425 32 36 ARG HG2 H 1.43 0.02 1 426 32 36 ARG HG3 H 1.43 0.02 1 427 32 36 ARG HD2 H 3.07 0.02 2 428 32 36 ARG HD3 H 3.16 0.02 2 429 32 36 ARG C C 175.65 0.05 1 430 32 36 ARG CA C 53.65 0.05 1 431 32 36 ARG CB C 33.87 0.05 1 432 32 36 ARG CG C 27.60 0.05 1 433 32 36 ARG CD C 43.23 0.05 1 434 32 36 ARG N N 120.64 0.05 1 435 33 37 THR H H 8.37 0.02 1 436 33 37 THR HA H 3.41 0.02 1 437 33 37 THR HB H 3.93 0.02 1 438 33 37 THR HG2 H 1.22 0.02 1 439 33 37 THR C C 175.02 0.05 1 440 33 37 THR CA C 65.66 0.05 1 441 33 37 THR CB C 69.40 0.05 1 442 33 37 THR CG2 C 22.87 0.05 1 443 33 37 THR N N 118.59 0.05 1 444 34 38 GLY H H 9.09 0.02 1 445 34 38 GLY HA2 H 4.47 0.02 1 446 34 38 GLY HA3 H 3.47 0.02 1 447 34 38 GLY C C 174.35 0.05 1 448 34 38 GLY CA C 45.00 0.05 1 449 34 38 GLY N N 117.35 0.05 1 450 35 39 ASP H H 8.01 0.02 1 451 35 39 ASP HA H 4.47 0.02 1 452 35 39 ASP HB2 H 2.49 0.02 1 453 35 39 ASP HB3 H 2.75 0.02 1 454 35 39 ASP C C 174.57 0.05 1 455 35 39 ASP CA C 55.57 0.05 1 456 35 39 ASP CB C 41.68 0.05 1 457 35 39 ASP N N 122.24 0.05 1 458 36 40 VAL H H 8.33 0.02 1 459 36 40 VAL HA H 4.95 0.02 1 460 36 40 VAL HB H 1.88 0.02 1 461 36 40 VAL HG1 H 0.79 0.02 1 462 36 40 VAL HG2 H 0.92 0.02 1 463 36 40 VAL C C 176.33 0.05 1 464 36 40 VAL CA C 61.71 0.05 1 465 36 40 VAL CB C 32.90 0.05 1 466 36 40 VAL CG1 C 21.46 0.05 1 467 36 40 VAL CG2 C 21.46 0.05 1 468 36 40 VAL N N 119.86 0.05 1 469 37 41 ILE H H 9.16 0.02 1 470 37 41 ILE HA H 4.63 0.02 1 471 37 41 ILE HB H 1.71 0.02 1 472 37 41 ILE HG12 H 1.07 0.02 2 473 37 41 ILE HG13 H 1.45 0.02 2 474 37 41 ILE HG2 H 0.83 0.02 1 475 37 41 ILE HD1 H 0.69 0.02 1 476 37 41 ILE C C 174.40 0.05 1 477 37 41 ILE CA C 58.99 0.05 1 478 37 41 ILE CB C 41.81 0.05 1 479 37 41 ILE CG1 C 26.73 0.05 1 480 37 41 ILE CG2 C 17.72 0.05 1 481 37 41 ILE CD1 C 14.37 0.05 1 482 37 41 ILE N N 124.99 0.05 1 483 38 42 GLY H H 8.66 0.02 1 484 38 42 GLY HA2 H 3.62 0.02 1 485 38 42 GLY HA3 H 4.95 0.02 1 486 38 42 GLY C C 172.92 0.05 1 487 38 42 GLY CA C 44.58 0.05 1 488 38 42 GLY N N 112.06 0.05 1 489 39 43 ILE H H 8.81 0.02 1 490 39 43 ILE HA H 4.37 0.02 1 491 39 43 ILE HB H 1.86 0.02 1 492 39 43 ILE HG12 H 1.40 0.02 1 493 39 43 ILE HG13 H 1.07 0.02 1 494 39 43 ILE HG2 H 0.79 0.02 1 495 39 43 ILE HD1 H 0.47 0.02 1 496 39 43 ILE C C 174.50 0.05 1 497 39 43 ILE CA C 59.55 0.05 1 498 39 43 ILE CB C 41.30 0.05 1 499 39 43 ILE CG1 C 26.72 0.05 1 500 39 43 ILE CG2 C 17.56 0.05 1 501 39 43 ILE CD1 C 13.25 0.05 1 502 39 43 ILE N N 123.22 0.05 1 503 40 44 SER H H 8.54 0.02 1 504 40 44 SER HA H 4.83 0.02 1 505 40 44 SER HB2 H 3.63 0.02 1 506 40 44 SER HB3 H 3.63 0.02 1 507 40 44 SER C C 174.13 0.05 1 508 40 44 SER CA C 57.77 0.05 1 509 40 44 SER CB C 63.04 0.05 1 510 40 44 SER N N 121.43 0.05 1 511 41 45 ILE H H 8.93 0.02 1 512 41 45 ILE HA H 4.29 0.02 1 513 41 45 ILE HB H 1.79 0.02 1 514 41 45 ILE HG12 H 1.55 0.02 1 515 41 45 ILE HG13 H 1.55 0.02 1 516 41 45 ILE HG2 H 0.78 0.02 1 517 41 45 ILE HD1 H 0.79 0.02 1 518 41 45 ILE C C 175.28 0.05 1 519 41 45 ILE CA C 60.25 0.05 1 520 41 45 ILE CB C 39.84 0.05 1 521 41 45 ILE CG1 C 26.96 0.05 1 522 41 45 ILE CG2 C 17.09 0.05 1 523 41 45 ILE CD1 C 13.44 0.05 1 524 41 45 ILE N N 127.06 0.05 1 525 42 46 LEU H H 9.38 0.02 1 526 42 46 LEU HA H 3.89 0.02 1 527 42 46 LEU HB2 H 1.65 0.02 2 528 42 46 LEU HB3 H 1.80 0.02 2 529 42 46 LEU HG H 1.55 0.02 1 530 42 46 LEU HD1 H 0.89 0.02 2 531 42 46 LEU HD2 H 0.85 0.02 2 532 42 46 LEU C C 177.13 0.05 1 533 42 46 LEU CA C 55.56 0.05 1 534 42 46 LEU CB C 39.37 0.05 1 535 42 46 LEU CG C 26.96 0.05 1 536 42 46 LEU CD1 C 25.48 0.05 2 537 42 46 LEU CD2 C 22.78 0.05 2 538 42 46 LEU N N 126.77 0.05 1 539 43 47 GLY H H 8.31 0.02 1 540 43 47 GLY HA2 H 4.08 0.02 1 541 43 47 GLY HA3 H 3.49 0.02 1 542 43 47 GLY C C 173.69 0.05 1 543 43 47 GLY CA C 45.34 0.05 1 544 43 47 GLY N N 103.82 0.05 1 545 44 48 LYS H H 7.73 0.02 1 546 44 48 LYS HA H 4.56 0.02 1 547 44 48 LYS HB2 H 1.68 0.02 2 548 44 48 LYS HB3 H 1.74 0.02 2 549 44 48 LYS HG2 H 1.31 0.02 1 550 44 48 LYS HG3 H 1.31 0.02 1 551 44 48 LYS HD2 H 1.61 0.02 1 552 44 48 LYS HD3 H 1.61 0.02 1 553 44 48 LYS HE2 H 2.93 0.02 1 554 44 48 LYS HE3 H 2.93 0.02 1 555 44 48 LYS C C 174.55 0.05 1 556 44 48 LYS CA C 54.14 0.05 1 557 44 48 LYS CB C 34.62 0.05 1 558 44 48 LYS CG C 24.26 0.05 1 559 44 48 LYS CD C 29.03 0.05 1 560 44 48 LYS CE C 42.24 0.05 1 561 44 48 LYS N N 121.16 0.05 1 562 45 49 GLU H H 8.49 0.02 1 563 45 49 GLU HA H 4.28 0.02 1 564 45 49 GLU HB2 H 1.81 0.02 2 565 45 49 GLU HB3 H 1.85 0.02 2 566 45 49 GLU HG2 H 1.79 0.02 2 567 45 49 GLU HG3 H 1.89 0.02 2 568 45 49 GLU C C 175.73 0.05 1 569 45 49 GLU CA C 56.73 0.05 1 570 45 49 GLU CB C 30.07 0.05 1 571 45 49 GLU CG C 37.04 0.05 1 572 45 49 GLU N N 124.09 0.05 1 573 46 50 VAL H H 8.92 0.02 1 574 46 50 VAL HA H 4.03 0.02 1 575 46 50 VAL HB H 2.00 0.02 1 576 46 50 VAL HG1 H 0.86 0.02 1 577 46 50 VAL HG2 H 0.42 0.02 1 578 46 50 VAL C C 174.61 0.05 1 579 46 50 VAL CA C 61.68 0.05 1 580 46 50 VAL CB C 33.88 0.05 1 581 46 50 VAL CG1 C 21.78 0.05 1 582 46 50 VAL CG2 C 21.76 0.05 1 583 46 50 VAL N N 129.96 0.05 1 584 47 51 LYS H H 7.86 0.02 1 585 47 51 LYS HA H 5.12 0.02 1 586 47 51 LYS HB2 H 1.42 0.02 1 587 47 51 LYS HB3 H 1.65 0.02 1 588 47 51 LYS HG2 H 1.21 0.02 2 589 47 51 LYS HG3 H 1.41 0.02 2 590 47 51 LYS HD2 H 1.44 0.02 1 591 47 51 LYS HD3 H 1.44 0.02 1 592 47 51 LYS HE2 H 2.81 0.02 1 593 47 51 LYS HE3 H 2.81 0.02 1 594 47 51 LYS C C 175.38 0.05 1 595 47 51 LYS CA C 55.20 0.05 1 596 47 51 LYS CB C 34.67 0.05 1 597 47 51 LYS CG C 25.41 0.05 1 598 47 51 LYS CD C 29.03 0.05 1 599 47 51 LYS CE C 42.06 0.05 1 600 47 51 LYS N N 124.79 0.05 1 601 48 52 PHE H H 9.27 0.02 1 602 48 52 PHE HA H 4.96 0.02 1 603 48 52 PHE HB2 H 2.53 0.02 1 604 48 52 PHE HB3 H 2.76 0.02 1 605 48 52 PHE HD1 H 6.99 0.02 1 606 48 52 PHE HD2 H 6.99 0.02 1 607 48 52 PHE HE1 H 6.85 0.02 1 608 48 52 PHE HE2 H 6.85 0.02 1 609 48 52 PHE HZ H 7.03 0.02 1 610 48 52 PHE C C 173.95 0.05 1 611 48 52 PHE CA C 55.91 0.05 1 612 48 52 PHE CB C 42.95 0.05 1 613 48 52 PHE CD1 C 132.11 0.05 1 614 48 52 PHE CD2 C 132.11 0.05 1 615 48 52 PHE CE1 C 131.92 0.05 1 616 48 52 PHE CE2 C 131.92 0.05 1 617 48 52 PHE CZ C 130.37 0.05 1 618 48 52 PHE N N 118.27 0.05 1 619 49 53 LYS H H 9.17 0.02 1 620 49 53 LYS HA H 4.91 0.02 1 621 49 53 LYS HB2 H 1.84 0.02 1 622 49 53 LYS HB3 H 1.65 0.02 1 623 49 53 LYS HG2 H 1.06 0.02 2 624 49 53 LYS HG3 H 1.23 0.02 2 625 49 53 LYS HD2 H 1.49 0.02 2 626 49 53 LYS HD3 H 1.61 0.02 2 627 49 53 LYS HE2 H 2.86 0.02 1 628 49 53 LYS HE3 H 2.86 0.02 1 629 49 53 LYS C C 176.23 0.05 1 630 49 53 LYS CA C 53.91 0.05 1 631 49 53 LYS CB C 35.17 0.05 1 632 49 53 LYS CG C 24.67 0.05 1 633 49 53 LYS CD C 29.14 0.05 1 634 49 53 LYS CE C 42.05 0.05 1 635 49 53 LYS N N 121.96 0.05 1 636 50 54 VAL H H 9.40 0.02 1 637 50 54 VAL HA H 4.17 0.02 1 638 50 54 VAL HB H 2.41 0.02 1 639 50 54 VAL HG1 H 0.65 0.02 1 640 50 54 VAL HG2 H 0.78 0.02 1 641 50 54 VAL C C 175.50 0.05 1 642 50 54 VAL CA C 61.98 0.05 1 643 50 54 VAL CB C 29.49 0.05 1 644 50 54 VAL CG1 C 22.96 0.05 1 645 50 54 VAL CG2 C 20.47 0.05 1 646 50 54 VAL N N 127.14 0.05 1 647 51 55 VAL H H 8.39 0.02 1 648 51 55 VAL HA H 3.65 0.02 1 649 51 55 VAL HB H 1.71 0.02 1 650 51 55 VAL HG1 H 0.91 0.02 1 651 51 55 VAL HG2 H 0.89 0.02 1 652 51 55 VAL C C 176.44 0.05 1 653 51 55 VAL CA C 64.93 0.05 1 654 51 55 VAL CB C 32.13 0.05 1 655 51 55 VAL CG1 C 20.96 0.05 1 656 51 55 VAL CG2 C 22.42 0.05 1 657 51 55 VAL N N 132.84 0.05 1 658 52 56 GLN H H 7.47 0.02 1 659 52 56 GLN HA H 4.27 0.02 1 660 52 56 GLN HB2 H 1.67 0.02 1 661 52 56 GLN HB3 H 1.67 0.02 1 662 52 56 GLN HG2 H 1.93 0.02 2 663 52 56 GLN HG3 H 2.14 0.02 2 664 52 56 GLN HE21 H 7.32 0.02 2 665 52 56 GLN HE22 H 6.74 0.02 2 666 52 56 GLN C C 172.29 0.05 1 667 52 56 GLN CA C 56.64 0.05 1 668 52 56 GLN CB C 32.63 0.05 1 669 52 56 GLN CG C 33.68 0.05 1 670 52 56 GLN N N 114.50 0.05 1 671 52 56 GLN NE2 N 110.80 0.05 1 672 53 57 ALA H H 8.20 0.02 1 673 53 57 ALA HA H 4.83 0.02 1 674 53 57 ALA HB H 1.17 0.02 1 675 53 57 ALA C C 174.27 0.05 1 676 53 57 ALA CA C 50.80 0.05 1 677 53 57 ALA CB C 20.10 0.05 1 678 53 57 ALA N N 131.41 0.05 1 679 54 58 TYR H H 8.86 0.02 1 680 54 58 TYR HA H 4.54 0.02 1 681 54 58 TYR HB2 H 2.72 0.02 1 682 54 58 TYR HB3 H 2.87 0.02 1 683 54 58 TYR HD1 H 7.04 0.02 1 684 54 58 TYR HD2 H 7.04 0.02 1 685 54 58 TYR HE1 H 6.70 0.02 1 686 54 58 TYR HE2 H 6.70 0.02 1 687 54 58 TYR CA C 54.27 0.05 1 688 54 58 TYR CB C 41.36 0.05 1 689 54 58 TYR CD1 C 132.54 0.05 1 690 54 58 TYR CD2 C 132.54 0.05 1 691 54 58 TYR CE1 C 118.01 0.05 1 692 54 58 TYR CE2 C 118.01 0.05 1 693 54 58 TYR N N 124.14 0.05 1 694 55 59 PRO HA H 4.12 0.02 1 695 55 59 PRO HB2 H 1.82 0.02 1 696 55 59 PRO HB3 H 1.95 0.02 1 697 55 59 PRO HG2 H 1.51 0.02 2 698 55 59 PRO HG3 H 1.67 0.02 2 699 55 59 PRO HD2 H 3.39 0.02 2 700 55 59 PRO HD3 H 3.09 0.02 2 701 55 59 PRO CA C 63.45 0.05 1 702 55 59 PRO CB C 34.17 0.05 1 703 55 59 PRO CG C 24.74 0.05 1 704 55 59 PRO CD C 49.03 0.05 1 705 56 60 SER H H 7.38 0.02 1 706 56 60 SER HA H 4.72 0.02 1 707 56 60 SER HB2 H 3.98 0.02 1 708 56 60 SER HB3 H 3.80 0.02 1 709 56 60 SER CA C 54.25 0.05 1 710 56 60 SER CB C 64.53 0.05 1 711 56 60 SER N N 106.20 0.05 1 712 57 61 PRO HA H 4.88 0.02 1 713 57 61 PRO HB2 H 1.76 0.02 1 714 57 61 PRO HB3 H 1.99 0.02 1 715 57 61 PRO HG2 H 1.75 0.02 1 716 57 61 PRO HG3 H 1.75 0.02 1 717 57 61 PRO HD2 H 3.54 0.02 2 718 57 61 PRO HD3 H 3.49 0.02 2 719 57 61 PRO CA C 62.99 0.05 1 720 57 61 PRO CB C 35.22 0.05 1 721 57 61 PRO CG C 25.12 0.05 1 722 57 61 PRO CD C 50.26 0.05 1 723 58 62 LEU H H 8.96 0.02 1 724 58 62 LEU HA H 4.43 0.02 1 725 58 62 LEU HB2 H 1.69 0.02 1 726 58 62 LEU HB3 H 1.91 0.02 1 727 58 62 LEU HG H 1.31 0.02 1 728 58 62 LEU HD1 H 0.76 0.02 1 729 58 62 LEU HD2 H 0.76 0.02 1 730 58 62 LEU C C 174.57 0.05 1 731 58 62 LEU CA C 53.90 0.05 1 732 58 62 LEU CB C 44.21 0.05 1 733 58 62 LEU CG C 26.77 0.05 1 734 58 62 LEU CD1 C 24.88 0.05 1 735 58 62 LEU CD2 C 24.88 0.05 1 736 58 62 LEU N N 120.48 0.05 1 737 59 63 ARG H H 8.13 0.02 1 738 59 63 ARG HA H 4.93 0.02 1 739 59 63 ARG HB2 H 1.45 0.02 1 740 59 63 ARG HB3 H 1.62 0.02 1 741 59 63 ARG HG2 H 1.21 0.02 1 742 59 63 ARG HG3 H 1.21 0.02 1 743 59 63 ARG HD2 H 3.04 0.02 1 744 59 63 ARG HD3 H 3.04 0.02 1 745 59 63 ARG C C 175.46 0.05 1 746 59 63 ARG CA C 54.04 0.05 1 747 59 63 ARG CB C 30.55 0.05 1 748 59 63 ARG CG C 27.33 0.05 1 749 59 63 ARG CD C 43.38 0.05 1 750 59 63 ARG N N 125.18 0.05 1 751 60 64 VAL H H 8.45 0.02 1 752 60 64 VAL HA H 3.41 0.02 1 753 60 64 VAL HB H 2.24 0.02 1 754 60 64 VAL HG1 H 0.70 0.02 1 755 60 64 VAL HG2 H 0.83 0.02 1 756 60 64 VAL C C 175.46 0.05 1 757 60 64 VAL CA C 65.21 0.05 1 758 60 64 VAL CB C 29.84 0.05 1 759 60 64 VAL CG1 C 21.26 0.05 1 760 60 64 VAL CG2 C 22.88 0.05 1 761 60 64 VAL N N 128.17 0.05 1 762 61 65 GLU H H 8.62 0.02 1 763 61 65 GLU HA H 4.87 0.02 1 764 61 65 GLU HB2 H 2.20 0.02 1 765 61 65 GLU HB3 H 1.98 0.02 1 766 61 65 GLU HG2 H 2.13 0.02 2 767 61 65 GLU HG3 H 2.21 0.02 2 768 61 65 GLU C C 176.96 0.05 1 769 61 65 GLU CA C 54.33 0.05 1 770 61 65 GLU CB C 33.28 0.05 1 771 61 65 GLU CG C 35.80 0.05 1 772 61 65 GLU N N 127.67 0.05 1 773 62 66 ASP H H 8.70 0.02 1 774 62 66 ASP HA H 4.15 0.02 1 775 62 66 ASP HB2 H 2.59 0.02 2 776 62 66 ASP HB3 H 2.63 0.02 2 777 62 66 ASP C C 177.46 0.05 1 778 62 66 ASP CA C 57.62 0.05 1 779 62 66 ASP CB C 40.36 0.05 1 780 62 66 ASP N N 121.14 0.05 1 781 63 67 ARG H H 7.76 0.02 1 782 63 67 ARG HA H 4.28 0.02 1 783 63 67 ARG HB2 H 1.78 0.02 2 784 63 67 ARG HB3 H 1.94 0.02 2 785 63 67 ARG HG2 H 1.55 0.02 1 786 63 67 ARG HG3 H 1.55 0.02 1 787 63 67 ARG HD2 H 3.13 0.02 1 788 63 67 ARG HD3 H 3.13 0.02 1 789 63 67 ARG C C 176.51 0.05 1 790 63 67 ARG CA C 55.45 0.05 1 791 63 67 ARG CB C 29.99 0.05 1 792 63 67 ARG CG C 26.96 0.05 1 793 63 67 ARG CD C 43.34 0.05 1 794 63 67 ARG N N 112.89 0.05 1 795 64 68 THR H H 7.70 0.02 1 796 64 68 THR HA H 4.02 0.02 1 797 64 68 THR HB H 3.89 0.02 1 798 64 68 THR HG2 H 1.00 0.02 1 799 64 68 THR C C 173.81 0.05 1 800 64 68 THR CA C 64.06 0.05 1 801 64 68 THR CB C 69.35 0.05 1 802 64 68 THR CG2 C 22.93 0.05 1 803 64 68 THR N N 120.65 0.05 1 804 65 69 LYS H H 8.52 0.02 1 805 65 69 LYS HA H 4.27 0.02 1 806 65 69 LYS HB2 H 1.83 0.02 1 807 65 69 LYS HB3 H 1.83 0.02 1 808 65 69 LYS HG2 H 1.30 0.02 2 809 65 69 LYS HG3 H 1.44 0.02 2 810 65 69 LYS HD2 H 1.60 0.02 1 811 65 69 LYS HD3 H 1.60 0.02 1 812 65 69 LYS HE2 H 2.91 0.02 1 813 65 69 LYS HE3 H 2.91 0.02 1 814 65 69 LYS C C 174.56 0.05 1 815 65 69 LYS CA C 56.28 0.05 1 816 65 69 LYS CB C 33.12 0.05 1 817 65 69 LYS CG C 24.71 0.05 1 818 65 69 LYS CD C 29.40 0.05 1 819 65 69 LYS CE C 41.96 0.05 1 820 65 69 LYS N N 130.95 0.05 1 821 66 70 ILE H H 8.43 0.02 1 822 66 70 ILE HA H 4.85 0.02 1 823 66 70 ILE HB H 1.70 0.02 1 824 66 70 ILE HG12 H 1.00 0.02 2 825 66 70 ILE HG13 H 1.44 0.02 2 826 66 70 ILE HG2 H 0.60 0.02 1 827 66 70 ILE HD1 H 0.58 0.02 1 828 66 70 ILE C C 174.65 0.05 1 829 66 70 ILE CA C 59.82 0.05 1 830 66 70 ILE CB C 38.28 0.05 1 831 66 70 ILE CG1 C 27.21 0.05 1 832 66 70 ILE CG2 C 16.98 0.05 1 833 66 70 ILE CD1 C 12.13 0.05 1 834 66 70 ILE N N 128.02 0.05 1 835 67 71 THR H H 8.87 0.02 1 836 67 71 THR HA H 4.47 0.02 1 837 67 71 THR HB H 3.92 0.02 1 838 67 71 THR HG2 H 1.12 0.02 1 839 67 71 THR C C 172.76 0.05 1 840 67 71 THR CA C 60.74 0.05 1 841 67 71 THR CB C 71.32 0.05 1 842 67 71 THR CG2 C 22.30 0.05 1 843 67 71 THR N N 123.87 0.05 1 844 68 72 LEU H H 8.82 0.02 1 845 68 72 LEU HA H 5.14 0.02 1 846 68 72 LEU HB2 H 1.52 0.02 1 847 68 72 LEU HB3 H 1.65 0.02 1 848 68 72 LEU HG H 1.58 0.02 1 849 68 72 LEU HD1 H 0.80 0.02 2 850 68 72 LEU HD2 H 0.89 0.02 2 851 68 72 LEU C C 176.61 0.05 1 852 68 72 LEU CA C 53.28 0.05 1 853 68 72 LEU CB C 42.60 0.05 1 854 68 72 LEU CG C 27.50 0.05 1 855 68 72 LEU CD1 C 24.48 0.05 2 856 68 72 LEU CD2 C 25.48 0.05 2 857 68 72 LEU N N 127.07 0.05 1 858 69 73 VAL H H 8.80 0.02 1 859 69 73 VAL HA H 4.26 0.02 1 860 69 73 VAL HB H 1.96 0.02 1 861 69 73 VAL HG1 H 0.88 0.02 1 862 69 73 VAL HG2 H 0.81 0.02 1 863 69 73 VAL CA C 61.35 0.05 1 864 69 73 VAL CB C 32.79 0.05 1 865 69 73 VAL CG1 C 21.48 0.05 1 866 69 73 VAL CG2 C 20.42 0.05 1 867 69 73 VAL N N 124.12 0.05 1 868 70 74 THR H H 8.16 0.02 1 869 70 74 THR HA H 4.41 0.02 1 870 70 74 THR HB H 4.26 0.02 1 871 70 74 THR HG2 H 1.13 0.02 1 872 70 74 THR CA C 60.80 0.05 1 873 70 74 THR CB C 69.65 0.05 1 874 70 74 THR CG2 C 21.55 0.05 1 875 70 74 THR N N 114.50 0.05 1 876 72 76 PRO HA H 3.93 0.02 1 877 72 76 PRO HB2 H 1.95 0.02 1 878 72 76 PRO HB3 H 1.95 0.02 1 879 72 76 PRO HG2 H 1.73 0.02 1 880 72 76 PRO HG3 H 1.73 0.02 1 881 72 76 PRO HD2 H 3.43 0.02 2 882 72 76 PRO HD3 H 3.32 0.02 2 883 72 76 PRO CA C 64.52 0.05 1 884 72 76 PRO CB C 34.14 0.05 1 885 72 76 PRO CG C 24.92 0.05 1 886 72 76 PRO CD C 49.68 0.05 1 887 73 77 VAL H H 7.41 0.02 1 888 73 77 VAL HA H 4.52 0.02 1 889 73 77 VAL HB H 1.95 0.02 1 890 73 77 VAL HG1 H 0.73 0.02 2 891 73 77 VAL HG2 H 0.74 0.02 2 892 73 77 VAL C C 174.10 0.05 1 893 73 77 VAL CA C 60.01 0.05 1 894 73 77 VAL CB C 33.33 0.05 1 895 73 77 VAL CG1 C 19.57 0.05 2 896 73 77 VAL CG2 C 21.87 0.05 2 897 73 77 VAL N N 117.50 0.05 1 898 74 78 ASP H H 8.29 0.02 1 899 74 78 ASP HA H 4.91 0.02 1 900 74 78 ASP HB2 H 2.50 0.02 1 901 74 78 ASP HB3 H 2.50 0.02 1 902 74 78 ASP C C 174.00 0.05 1 903 74 78 ASP CA C 53.45 0.05 1 904 74 78 ASP CB C 43.35 0.05 1 905 74 78 ASP N N 124.50 0.05 1 906 75 79 VAL H H 7.78 0.02 1 907 75 79 VAL HA H 4.69 0.02 1 908 75 79 VAL HB H 1.87 0.02 1 909 75 79 VAL HG1 H 0.72 0.02 2 910 75 79 VAL HG2 H 0.77 0.02 2 911 75 79 VAL C C 174.60 0.05 1 912 75 79 VAL CA C 61.20 0.05 1 913 75 79 VAL CB C 33.33 0.05 1 914 75 79 VAL CG1 C 20.81 0.05 1 915 75 79 VAL CG2 C 20.81 0.05 1 916 75 79 VAL N N 122.40 0.05 1 917 76 80 LEU H H 9.20 0.02 1 918 76 80 LEU HA H 4.72 0.02 1 919 76 80 LEU HB2 H 1.47 0.02 1 920 76 80 LEU HB3 H 1.47 0.02 1 921 76 80 LEU HG H 1.54 0.02 1 922 76 80 LEU HD1 H 0.78 0.02 2 923 76 80 LEU HD2 H 0.83 0.02 2 924 76 80 LEU C C 174.40 0.05 1 925 76 80 LEU CA C 53.63 0.05 1 926 76 80 LEU CB C 44.96 0.05 1 927 76 80 LEU CG C 27.35 0.05 1 928 76 80 LEU CD1 C 25.25 0.05 2 929 76 80 LEU CD2 C 24.41 0.05 2 930 76 80 LEU N N 130.30 0.05 1 931 77 81 GLU H H 8.01 0.02 1 932 77 81 GLU HA H 5.32 0.02 1 933 77 81 GLU HB2 H 1.81 0.02 1 934 77 81 GLU HB3 H 1.81 0.02 1 935 77 81 GLU HG2 H 2.03 0.02 2 936 77 81 GLU HG3 H 2.08 0.02 2 937 77 81 GLU C C 174.90 0.05 1 938 77 81 GLU CA C 54.09 0.05 1 939 77 81 GLU CB C 34.20 0.05 1 940 77 81 GLU CG C 36.16 0.05 1 941 77 81 GLU N N 118.60 0.05 1 942 78 82 ALA H H 8.80 0.02 1 943 78 82 ALA HA H 4.64 0.02 1 944 78 82 ALA HB H 1.09 0.02 1 945 78 82 ALA C C 175.50 0.05 1 946 78 82 ALA CA C 50.68 0.05 1 947 78 82 ALA CB C 20.81 0.05 1 948 78 82 ALA N N 124.50 0.05 1 949 79 83 LYS HA H 4.48 0.02 1 950 79 83 LYS HB2 H 1.74 0.02 2 951 79 83 LYS HB3 H 1.85 0.02 2 952 79 83 LYS HG2 H 1.30 0.02 2 953 79 83 LYS HG3 H 1.48 0.02 2 954 79 83 LYS HD2 H 1.67 0.02 1 955 79 83 LYS HD3 H 1.67 0.02 1 956 79 83 LYS HE2 H 2.98 0.02 1 957 79 83 LYS HE3 H 2.98 0.02 1 958 79 83 LYS C C 174.70 0.05 1 959 79 83 LYS CA C 56.10 0.05 1 960 79 83 LYS CB C 30.94 0.05 1 961 79 83 LYS CG C 24.71 0.05 1 962 79 83 LYS CD C 28.89 0.05 1 963 79 83 LYS CE C 41.76 0.05 1 964 80 84 ILE H H 7.38 0.02 1 965 80 84 ILE HA H 4.08 0.02 1 966 80 84 ILE HB H 1.55 0.02 1 967 80 84 ILE HG12 H 1.01 0.02 2 968 80 84 ILE HG13 H 1.33 0.02 2 969 80 84 ILE HG2 H 0.70 0.02 1 970 80 84 ILE HD1 H 0.81 0.02 1 971 80 84 ILE C C 172.70 0.05 1 972 80 84 ILE CA C 59.94 0.05 1 973 80 84 ILE CB C 40.93 0.05 1 974 80 84 ILE CG1 C 26.60 0.05 1 975 80 84 ILE CG2 C 17.38 0.05 1 976 80 84 ILE CD1 C 14.26 0.05 1 977 80 84 ILE N N 127.30 0.05 1 978 81 85 LYS HA H 4.28 0.02 1 979 81 85 LYS HB2 H 1.79 0.02 1 980 81 85 LYS HB3 H 1.79 0.02 1 981 81 85 LYS HG2 H 1.40 0.02 2 982 81 85 LYS HG3 H 1.48 0.02 2 983 81 85 LYS HD2 H 1.66 0.02 1 984 81 85 LYS HD3 H 1.66 0.02 1 985 81 85 LYS HE2 H 2.98 0.02 1 986 81 85 LYS HE3 H 2.98 0.02 1 987 81 85 LYS CA C 56.12 0.05 1 988 81 85 LYS CB C 32.75 0.05 1 989 81 85 LYS CG C 24.38 0.05 1 990 81 85 LYS CD C 28.93 0.05 1 991 81 85 LYS CE C 41.91 0.05 1 992 82 86 GLY H H 8.21 0.02 1 993 82 86 GLY HA2 H 3.86 0.02 2 994 82 86 GLY HA3 H 3.89 0.02 2 995 82 86 GLY C C 174.60 0.05 1 996 82 86 GLY CA C 46.87 0.05 1 997 82 86 GLY N N 113.00 0.05 1 998 83 87 ILE H H 8.35 0.02 1 999 83 87 ILE HA H 3.34 0.02 1 1000 83 87 ILE HB H 1.72 0.02 1 1001 83 87 ILE HG12 H 1.66 0.02 1 1002 83 87 ILE HG13 H 1.66 0.02 1 1003 83 87 ILE HG2 H 0.70 0.02 1 1004 83 87 ILE HD1 H 0.80 0.02 1 1005 83 87 ILE C C 175.00 0.05 1 1006 83 87 ILE CA C 64.71 0.05 1 1007 83 87 ILE CB C 37.49 0.05 1 1008 83 87 ILE CG1 C 28.50 0.05 1 1009 83 87 ILE CG2 C 17.77 0.05 1 1010 83 87 ILE CD1 C 14.23 0.05 1 1011 83 87 ILE N N 121.20 0.05 1 1012 84 88 LYS H H 9.16 0.02 1 1013 84 88 LYS HA H 4.49 0.02 1 1014 84 88 LYS HB2 H 1.48 0.02 2 1015 84 88 LYS HB3 H 1.57 0.02 2 1016 84 88 LYS HG2 H 1.26 0.02 2 1017 84 88 LYS HG3 H 1.38 0.02 2 1018 84 88 LYS HD2 H 1.59 0.02 1 1019 84 88 LYS HD3 H 1.59 0.02 1 1020 84 88 LYS HE2 H 2.97 0.02 1 1021 84 88 LYS HE3 H 2.97 0.02 1 1022 84 88 LYS C C 175.00 0.05 1 1023 84 88 LYS CA C 56.07 0.05 1 1024 84 88 LYS CB C 34.49 0.05 1 1025 84 88 LYS CG C 24.11 0.05 1 1026 84 88 LYS CD C 29.24 0.05 1 1027 84 88 LYS CE C 41.86 0.05 1 1028 84 88 LYS N N 129.40 0.05 1 1029 85 89 ASP H H 7.99 0.02 1 1030 85 89 ASP HA H 4.78 0.02 1 1031 85 89 ASP HB2 H 2.31 0.02 2 1032 85 89 ASP HB3 H 2.46 0.02 2 1033 85 89 ASP C C 173.20 0.05 1 1034 85 89 ASP CA C 53.09 0.05 1 1035 85 89 ASP CB C 44.49 0.05 1 1036 85 89 ASP N N 117.50 0.05 1 1037 86 90 VAL H H 8.21 0.02 1 1038 86 90 VAL HA H 5.17 0.02 1 1039 86 90 VAL HB H 1.66 0.02 1 1040 86 90 VAL HG1 H 0.70 0.02 2 1041 86 90 VAL HG2 H 0.82 0.02 2 1042 86 90 VAL C C 172.50 0.05 1 1043 86 90 VAL CA C 59.75 0.05 1 1044 86 90 VAL CB C 35.16 0.05 1 1045 86 90 VAL CG1 C 20.72 0.05 2 1046 86 90 VAL CG2 C 22.47 0.05 2 1047 86 90 VAL N N 119.40 0.05 1 1048 87 91 ILE H H 9.19 0.02 1 1049 87 91 ILE HA H 4.21 0.02 1 1050 87 91 ILE HB H 1.44 0.02 1 1051 87 91 ILE HG12 H 0.98 0.02 2 1052 87 91 ILE HG13 H 1.25 0.02 2 1053 87 91 ILE HG2 H 0.91 0.02 1 1054 87 91 ILE HD1 H 0.69 0.02 1 1055 87 91 ILE C C 173.60 0.05 1 1056 87 91 ILE CA C 60.47 0.05 1 1057 87 91 ILE CB C 41.49 0.05 1 1058 87 91 ILE CG1 C 27.09 0.05 1 1059 87 91 ILE CG2 C 19.04 0.05 1 1060 87 91 ILE CD1 C 14.03 0.05 1 1061 87 91 ILE N N 127.10 0.05 1 1062 88 92 LEU H H 7.84 0.02 1 1063 88 92 LEU HA H 5.04 0.02 1 1064 88 92 LEU HB2 H 1.57 0.02 2 1065 88 92 LEU HB3 H 1.81 0.02 2 1066 88 92 LEU HG H 1.70 0.02 1 1067 88 92 LEU HD1 H 0.78 0.02 1 1068 88 92 LEU HD2 H 0.78 0.02 1 1069 88 92 LEU C C 174.50 0.05 1 1070 88 92 LEU CA C 52.94 0.05 1 1071 88 92 LEU CB C 43.51 0.05 1 1072 88 92 LEU CG C 27.61 0.05 1 1073 88 92 LEU CD1 C 25.02 0.05 1 1074 88 92 LEU CD2 C 25.02 0.05 1 1075 88 92 LEU N N 125.70 0.05 1 1076 89 93 ASP H H 8.28 0.02 1 1077 89 93 ASP HA H 4.77 0.02 1 1078 89 93 ASP HB2 H 2.57 0.02 2 1079 89 93 ASP HB3 H 2.97 0.02 2 1080 89 93 ASP C C 174.10 0.05 1 1081 89 93 ASP CA C 52.62 0.05 1 1082 89 93 ASP CB C 44.07 0.05 1 1083 89 93 ASP N N 127.80 0.05 1 1084 90 94 GLU H H 8.98 0.02 1 1085 90 94 GLU HA H 3.85 0.02 1 1086 90 94 GLU HB2 H 1.94 0.02 1 1087 90 94 GLU HB3 H 1.94 0.02 1 1088 90 94 GLU HG2 H 2.16 0.02 2 1089 90 94 GLU HG3 H 2.20 0.02 2 1090 90 94 GLU CA C 58.83 0.05 1 1091 90 94 GLU CB C 29.41 0.05 1 1092 90 94 GLU CG C 35.69 0.05 1 1093 90 94 GLU N N 122.40 0.05 1 1094 91 95 ASN HA H 4.28 0.02 1 1095 91 95 ASN HB2 H 2.61 0.02 1 1096 91 95 ASN HB3 H 2.61 0.02 1 1097 91 95 ASN C C 173.60 0.05 1 1098 91 95 ASN CA C 54.16 0.05 1 1099 91 95 ASN CB C 39.90 0.05 1 1100 92 96 LEU H H 7.11 0.02 1 1101 92 96 LEU HA H 5.03 0.02 1 1102 92 96 LEU HB2 H 1.07 0.02 2 1103 92 96 LEU HB3 H 1.33 0.02 2 1104 92 96 LEU HG H 1.43 0.02 1 1105 92 96 LEU HD1 H 0.64 0.02 2 1106 92 96 LEU HD2 H 0.73 0.02 2 1107 92 96 LEU C C 174.70 0.05 1 1108 92 96 LEU CA C 53.70 0.05 1 1109 92 96 LEU CB C 47.25 0.05 1 1110 92 96 LEU CG C 25.75 0.05 1 1111 92 96 LEU CD1 C 23.75 0.05 2 1112 92 96 LEU CD2 C 25.52 0.05 2 1113 92 96 LEU N N 117.40 0.05 1 1114 93 97 ILE H H 8.45 0.02 1 1115 93 97 ILE HA H 4.45 0.02 1 1116 93 97 ILE HB H 1.62 0.02 1 1117 93 97 ILE HG12 H 1.31 0.02 1 1118 93 97 ILE HG13 H 1.31 0.02 1 1119 93 97 ILE HG2 H 0.60 0.02 1 1120 93 97 ILE HD1 H 0.61 0.02 1 1121 93 97 ILE C C 174.00 0.05 1 1122 93 97 ILE CA C 60.97 0.05 1 1123 93 97 ILE CB C 40.63 0.05 1 1124 93 97 ILE CG1 C 27.21 0.05 1 1125 93 97 ILE CG2 C 17.12 0.05 1 1126 93 97 ILE CD1 C 14.29 0.05 1 1127 93 97 ILE N N 121.30 0.05 1 1128 94 98 VAL H H 8.97 0.02 1 1129 94 98 VAL HA H 4.84 0.02 1 1130 94 98 VAL HB H 2.09 0.02 1 1131 94 98 VAL HG1 H 0.68 0.02 2 1132 94 98 VAL HG2 H 0.80 0.02 2 1133 94 98 VAL C C 174.00 0.05 1 1134 94 98 VAL CA C 61.10 0.05 1 1135 94 98 VAL CB C 32.12 0.05 1 1136 94 98 VAL CG1 C 20.91 0.05 2 1137 94 98 VAL CG2 C 22.03 0.05 2 1138 94 98 VAL N N 128.00 0.05 1 1139 95 99 VAL H H 9.42 0.02 1 1140 95 99 VAL HA H 4.67 0.02 1 1141 95 99 VAL HB H 2.19 0.02 1 1142 95 99 VAL HG1 H 0.96 0.02 2 1143 95 99 VAL HG2 H 0.99 0.02 2 1144 95 99 VAL C C 173.30 0.05 1 1145 95 99 VAL CA C 60.84 0.05 1 1146 95 99 VAL CB C 34.24 0.05 1 1147 95 99 VAL CG1 C 22.20 0.05 2 1148 95 99 VAL CG2 C 22.01 0.05 2 1149 95 99 VAL N N 127.70 0.05 1 1150 96 100 ILE H H 8.46 0.02 1 1151 96 100 ILE HA H 5.22 0.02 1 1152 96 100 ILE HB H 1.56 0.02 1 1153 96 100 ILE HG12 H 0.99 0.02 2 1154 96 100 ILE HG13 H 1.45 0.02 2 1155 96 100 ILE HG2 H 0.93 0.02 1 1156 96 100 ILE HD1 H 0.76 0.02 1 1157 96 100 ILE C C 177.10 0.05 1 1158 96 100 ILE CA C 59.57 0.05 1 1159 96 100 ILE CB C 40.75 0.05 1 1160 96 100 ILE CG1 C 28.35 0.05 1 1161 96 100 ILE CG2 C 18.59 0.05 1 1162 96 100 ILE CD1 C 14.33 0.05 1 1163 96 100 ILE N N 126.00 0.05 1 1164 97 101 THR H H 9.05 0.02 1 1165 97 101 THR HA H 5.25 0.02 1 1166 97 101 THR HB H 4.72 0.02 1 1167 97 101 THR HG2 H 1.04 0.02 1 1168 97 101 THR C C 176.30 0.05 1 1169 97 101 THR CA C 59.65 0.05 1 1170 97 101 THR CB C 71.89 0.05 1 1171 97 101 THR CG2 C 20.87 0.05 1 1172 97 101 THR N N 118.10 0.05 1 1173 98 102 GLU H H 9.22 0.02 1 1174 98 102 GLU HA H 4.12 0.02 1 1175 98 102 GLU HB2 H 2.13 0.02 1 1176 98 102 GLU HB3 H 2.13 0.02 1 1177 98 102 GLU HG2 H 2.29 0.02 1 1178 98 102 GLU HG3 H 2.29 0.02 1 1179 98 102 GLU C C 176.20 0.05 1 1180 98 102 GLU CA C 57.89 0.05 1 1181 98 102 GLU CB C 29.53 0.05 1 1182 98 102 GLU CG C 35.83 0.05 1 1183 98 102 GLU N N 120.10 0.05 1 1184 99 103 GLU HA H 4.15 0.02 1 1185 99 103 GLU HB2 H 1.95 0.02 2 1186 99 103 GLU HB3 H 1.99 0.02 2 1187 99 103 GLU HG2 H 2.21 0.02 1 1188 99 103 GLU HG3 H 2.21 0.02 1 1189 99 103 GLU C C 174.20 0.05 1 1190 99 103 GLU CA C 58.21 0.05 1 1191 99 103 GLU CB C 29.87 0.05 1 1192 99 103 GLU CG C 36.09 0.05 1 1193 100 104 ASN H H 8.02 0.02 1 1194 100 104 ASN HA H 4.11 0.02 1 1195 100 104 ASN HB2 H 3.21 0.02 2 1196 100 104 ASN HB3 H 3.34 0.02 2 1197 100 104 ASN C C 173.70 0.05 1 1198 100 104 ASN CA C 54.40 0.05 1 1199 100 104 ASN CB C 35.86 0.05 1 1200 100 104 ASN N N 113.20 0.05 1 1201 101 105 GLU H H 7.23 0.02 1 1202 101 105 GLU HA H 5.15 0.02 1 1203 101 105 GLU HB2 H 1.89 0.02 1 1204 101 105 GLU HB3 H 1.89 0.02 1 1205 101 105 GLU HG2 H 1.90 0.02 2 1206 101 105 GLU HG3 H 2.00 0.02 2 1207 101 105 GLU C C 174.90 0.05 1 1208 101 105 GLU CA C 55.05 0.05 1 1209 101 105 GLU CB C 31.40 0.05 1 1210 101 105 GLU CG C 37.17 0.05 1 1211 101 105 GLU N N 115.50 0.05 1 1212 102 106 VAL H H 8.71 0.02 1 1213 102 106 VAL HA H 4.92 0.02 1 1214 102 106 VAL HB H 1.99 0.02 1 1215 102 106 VAL HG1 H 0.71 0.02 2 1216 102 106 VAL HG2 H 0.81 0.02 2 1217 102 106 VAL C C 173.70 0.05 1 1218 102 106 VAL CA C 60.92 0.05 1 1219 102 106 VAL CB C 33.81 0.05 1 1220 102 106 VAL CG1 C 20.70 0.05 2 1221 102 106 VAL CG2 C 22.00 0.05 2 1222 102 106 VAL N N 122.70 0.05 1 1223 103 107 LEU H H 9.14 0.02 1 1224 103 107 LEU HA H 4.30 0.02 1 1225 103 107 LEU C C 174.50 0.05 1 1226 103 107 LEU CA C 53.82 0.05 1 1227 103 107 LEU N N 127.30 0.05 1 1228 104 108 ILE H H 8.47 0.02 1 1229 104 108 ILE HA H 4.74 0.02 1 1230 104 108 ILE HB H 1.68 0.02 1 1231 104 108 ILE HG12 H 0.97 0.02 1 1232 104 108 ILE HG13 H 0.97 0.02 1 1233 104 108 ILE HG2 H 0.78 0.02 1 1234 104 108 ILE HD1 H 0.62 0.02 1 1235 104 108 ILE C C 173.60 0.05 1 1236 104 108 ILE CA C 60.22 0.05 1 1237 104 108 ILE CB C 39.15 0.05 1 1238 104 108 ILE CG1 C 27.32 0.05 1 1239 104 108 ILE CG2 C 17.83 0.05 1 1240 104 108 ILE CD1 C 13.89 0.05 1 1241 104 108 ILE N N 122.20 0.05 1 1242 105 109 PHE H H 9.33 0.02 1 1243 105 109 PHE HA H 5.57 0.02 1 1244 105 109 PHE HB2 H 2.82 0.02 2 1245 105 109 PHE HB3 H 3.28 0.02 2 1246 105 109 PHE HD1 H 6.74 0.02 1 1247 105 109 PHE HD2 H 6.74 0.02 1 1248 105 109 PHE HE1 H 7.05 0.02 1 1249 105 109 PHE HE2 H 7.05 0.02 1 1250 105 109 PHE HZ H 7.07 0.02 1 1251 105 109 PHE C C 175.80 0.05 1 1252 105 109 PHE CA C 55.45 0.05 1 1253 105 109 PHE CB C 43.67 0.05 1 1254 105 109 PHE CD1 C 130.50 0.05 1 1255 105 109 PHE CD2 C 130.50 0.05 1 1256 105 109 PHE CE1 C 130.70 0.05 1 1257 105 109 PHE CE2 C 130.70 0.05 1 1258 105 109 PHE CZ C 128.80 0.05 1 1259 105 109 PHE N N 126.60 0.05 1 1260 106 110 ASN H H 7.71 0.02 1 1261 106 110 ASN HA H 5.47 0.02 1 1262 106 110 ASN HB2 H 2.83 0.02 2 1263 106 110 ASN HB3 H 3.55 0.02 2 1264 106 110 ASN C C 176.70 0.05 1 1265 106 110 ASN CA C 50.50 0.05 1 1266 106 110 ASN CB C 38.60 0.05 1 1267 106 110 ASN N N 116.00 0.05 1 1268 107 111 GLN H H 8.04 0.02 1 1269 107 111 GLN HA H 3.89 0.02 1 1270 107 111 GLN HB2 H 1.97 0.02 2 1271 107 111 GLN HB3 H 2.05 0.02 2 1272 107 111 GLN HG2 H 2.10 0.02 2 1273 107 111 GLN HG3 H 2.31 0.02 2 1274 107 111 GLN C C 173.70 0.05 1 1275 107 111 GLN CA C 57.51 0.05 1 1276 107 111 GLN CB C 27.09 0.05 1 1277 107 111 GLN CG C 33.65 0.05 1 1278 107 111 GLN N N 114.50 0.05 1 1279 108 112 ASN H H 7.44 0.02 1 1280 108 112 ASN HA H 4.67 0.02 1 1281 108 112 ASN HB2 H 2.48 0.02 2 1282 108 112 ASN HB3 H 2.93 0.02 2 1283 108 112 ASN C C 173.60 0.05 1 1284 108 112 ASN CA C 52.09 0.05 1 1285 108 112 ASN CB C 38.86 0.05 1 1286 108 112 ASN N N 115.80 0.05 1 1287 109 113 LEU H H 8.22 0.02 1 1288 109 113 LEU HA H 3.53 0.02 1 1289 109 113 LEU HB2 H 1.50 0.02 2 1290 109 113 LEU HB3 H 1.57 0.02 2 1291 109 113 LEU HG H 1.19 0.02 1 1292 109 113 LEU HD1 H 0.26 0.02 2 1293 109 113 LEU HD2 H 0.35 0.02 2 1294 109 113 LEU C C 174.70 0.05 1 1295 109 113 LEU CA C 55.77 0.05 1 1296 109 113 LEU CB C 38.70 0.05 1 1297 109 113 LEU CG C 26.37 0.05 1 1298 109 113 LEU CD1 C 22.75 0.05 2 1299 109 113 LEU CD2 C 24.60 0.05 2 1300 109 113 LEU N N 115.20 0.05 1 1301 110 114 GLU H H 7.55 0.02 1 1302 110 114 GLU HA H 4.42 0.02 1 1303 110 114 GLU HB2 H 1.75 0.02 2 1304 110 114 GLU HB3 H 2.24 0.02 2 1305 110 114 GLU HG2 H 2.14 0.02 2 1306 110 114 GLU HG3 H 2.23 0.02 2 1307 110 114 GLU C C 175.80 0.05 1 1308 110 114 GLU CA C 55.18 0.05 1 1309 110 114 GLU CB C 28.82 0.05 1 1310 110 114 GLU CG C 36.50 0.05 1 1311 110 114 GLU N N 117.60 0.05 1 1312 111 115 GLU H H 8.35 0.02 1 1313 111 115 GLU HA H 3.83 0.02 1 1314 111 115 GLU HB2 H 1.87 0.02 1 1315 111 115 GLU HB3 H 1.87 0.02 1 1316 111 115 GLU HG2 H 1.60 0.02 1 1317 111 115 GLU HG3 H 1.60 0.02 1 1318 111 115 GLU C C 175.40 0.05 1 1319 111 115 GLU CA C 56.64 0.05 1 1320 111 115 GLU CB C 30.62 0.05 1 1321 111 115 GLU CG C 36.41 0.05 1 1322 111 115 GLU N N 125.90 0.05 1 1323 112 116 LEU H H 9.11 0.02 1 1324 112 116 LEU HA H 4.27 0.02 1 1325 112 116 LEU HB2 H 1.29 0.02 2 1326 112 116 LEU HB3 H 1.58 0.02 2 1327 112 116 LEU HG H 1.59 0.02 1 1328 112 116 LEU HD1 H 0.56 0.02 2 1329 112 116 LEU HD2 H 0.75 0.02 2 1330 112 116 LEU C C 176.10 0.05 1 1331 112 116 LEU CA C 55.03 0.05 1 1332 112 116 LEU CB C 42.77 0.05 1 1333 112 116 LEU CG C 26.32 0.05 1 1334 112 116 LEU CD1 C 21.93 0.05 2 1335 112 116 LEU CD2 C 25.16 0.05 2 1336 112 116 LEU N N 128.00 0.05 1 1337 113 117 TYR H H 7.25 0.02 1 1338 113 117 TYR HA H 4.33 0.02 1 1339 113 117 TYR HB2 H 2.12 0.02 2 1340 113 117 TYR HB3 H 3.06 0.02 2 1341 113 117 TYR HD1 H 6.69 0.02 1 1342 113 117 TYR HD2 H 6.69 0.02 1 1343 113 117 TYR HE1 H 6.55 0.02 1 1344 113 117 TYR HE2 H 6.55 0.02 1 1345 113 117 TYR C C 171.70 0.05 1 1346 113 117 TYR CA C 57.96 0.05 1 1347 113 117 TYR CB C 41.72 0.05 1 1348 113 117 TYR CD1 C 132.00 0.05 1 1349 113 117 TYR CD2 C 132.00 0.05 1 1350 113 117 TYR CE1 C 117.70 0.05 1 1351 113 117 TYR CE2 C 117.70 0.05 1 1352 113 117 TYR N N 116.30 0.05 1 1353 114 118 ARG H H 6.56 0.02 1 1354 114 118 ARG HA H 5.02 0.02 1 1355 114 118 ARG HB2 H 1.48 0.02 2 1356 114 118 ARG HB3 H 1.58 0.02 2 1357 114 118 ARG HG2 H 1.21 0.02 1 1358 114 118 ARG HG3 H 1.21 0.02 1 1359 114 118 ARG HD2 H 2.94 0.02 2 1360 114 118 ARG HD3 H 3.04 0.02 2 1361 114 118 ARG C C 173.50 0.05 1 1362 114 118 ARG CA C 54.62 0.05 1 1363 114 118 ARG CB C 33.45 0.05 1 1364 114 118 ARG CG C 25.71 0.05 1 1365 114 118 ARG CD C 43.61 0.05 1 1366 114 118 ARG N N 126.20 0.05 1 1367 115 119 GLY H H 8.32 0.02 1 1368 115 119 GLY HA2 H 3.67 0.02 2 1369 115 119 GLY HA3 H 4.12 0.02 2 1370 115 119 GLY C C 178.10 0.05 1 1371 115 119 GLY CA C 44.41 0.05 1 1372 115 119 GLY N N 111.30 0.05 1 1373 116 120 LYS HA H 4.77 0.02 1 1374 116 120 LYS HB2 H 1.49 0.02 2 1375 116 120 LYS HB3 H 1.61 0.02 2 1376 116 120 LYS HG2 H 1.23 0.02 1 1377 116 120 LYS HG3 H 1.23 0.02 1 1378 116 120 LYS HD2 H 1.57 0.02 1 1379 116 120 LYS HD3 H 1.57 0.02 1 1380 116 120 LYS HE2 H 2.95 0.02 1 1381 116 120 LYS HE3 H 2.95 0.02 1 1382 116 120 LYS C C 174.40 0.05 1 1383 116 120 LYS CA C 55.19 0.05 1 1384 116 120 LYS CB C 34.34 0.05 1 1385 116 120 LYS CG C 24.78 0.05 1 1386 116 120 LYS CD C 28.87 0.05 1 1387 116 120 LYS CE C 42.09 0.05 1 1388 117 121 PHE H H 8.09 0.02 1 1389 117 121 PHE HA H 4.55 0.02 1 1390 117 121 PHE HB2 H 2.67 0.02 2 1391 117 121 PHE HB3 H 3.12 0.02 2 1392 117 121 PHE HD1 H 7.27 0.02 1 1393 117 121 PHE HD2 H 7.27 0.02 1 1394 117 121 PHE C C 174.00 0.05 1 1395 117 121 PHE CA C 56.85 0.05 1 1396 117 121 PHE CB C 41.16 0.05 1 1397 117 121 PHE CD1 C 132.20 0.05 1 1398 117 121 PHE CD2 C 132.20 0.05 1 1399 117 121 PHE N N 125.80 0.05 1 1400 119 123 ASN HA H 4.66 0.02 1 1401 119 123 ASN HB2 H 2.80 0.02 2 1402 119 123 ASN HB3 H 2.86 0.02 2 1403 119 123 ASN C C 173.50 0.05 1 1404 119 123 ASN CA C 52.48 0.05 1 1405 119 123 ASN CB C 38.19 0.05 1 1406 120 124 LEU H H 6.90 0.02 1 1407 120 124 LEU HA H 3.83 0.02 1 1408 120 124 LEU HB2 H 1.50 0.02 2 1409 120 124 LEU HB3 H 1.57 0.02 2 1410 120 124 LEU HG H 1.26 0.02 1 1411 120 124 LEU HD1 H 0.52 0.02 2 1412 120 124 LEU HD2 H 0.58 0.02 2 1413 120 124 LEU C C 175.00 0.05 1 1414 120 124 LEU CA C 56.27 0.05 1 1415 120 124 LEU CB C 42.77 0.05 1 1416 120 124 LEU CG C 26.35 0.05 1 1417 120 124 LEU CD1 C 24.45 0.05 2 1418 120 124 LEU CD2 C 25.67 0.05 2 1419 120 124 LEU N N 120.20 0.05 1 1420 121 125 ASN H H 8.90 0.02 1 1421 121 125 ASN HA H 4.89 0.02 1 1422 121 125 ASN HB2 H 2.59 0.02 1 1423 121 125 ASN HB3 H 2.59 0.02 1 1424 121 125 ASN C C 174.30 0.05 1 1425 121 125 ASN CA C 53.88 0.05 1 1426 121 125 ASN CB C 40.44 0.05 1 1427 121 125 ASN N N 124.20 0.05 1 1428 122 126 LYS H H 7.41 0.02 1 1429 122 126 LYS HA H 4.47 0.02 1 1430 122 126 LYS HB2 H 1.70 0.02 1 1431 122 126 LYS HB3 H 1.70 0.02 1 1432 122 126 LYS HG2 H 1.27 0.02 1 1433 122 126 LYS HG3 H 1.27 0.02 1 1434 122 126 LYS HD2 H 1.66 0.02 1 1435 122 126 LYS HD3 H 1.66 0.02 1 1436 122 126 LYS HE2 H 2.97 0.02 1 1437 122 126 LYS HE3 H 2.97 0.02 1 1438 122 126 LYS C C 172.50 0.05 1 1439 122 126 LYS CA C 55.70 0.05 1 1440 122 126 LYS CB C 35.66 0.05 1 1441 122 126 LYS CG C 24.12 0.05 1 1442 122 126 LYS CD C 29.25 0.05 1 1443 122 126 LYS CE C 41.77 0.05 1 1444 122 126 LYS N N 115.10 0.05 1 1445 123 127 VAL H H 7.73 0.02 1 1446 123 127 VAL HA H 4.82 0.02 1 1447 123 127 VAL HB H 1.68 0.02 1 1448 123 127 VAL HG1 H 0.72 0.02 1 1449 123 127 VAL HG2 H 0.72 0.02 1 1450 123 127 VAL C C 173.40 0.05 1 1451 123 127 VAL CA C 60.69 0.05 1 1452 123 127 VAL CB C 34.15 0.05 1 1453 123 127 VAL CG1 C 21.44 0.05 1 1454 123 127 VAL CG2 C 21.44 0.05 1 1455 123 127 VAL N N 121.50 0.05 1 1456 124 128 LEU H H 9.06 0.02 1 1457 124 128 LEU HA H 4.72 0.02 1 1458 124 128 LEU HB2 H 1.52 0.02 1 1459 124 128 LEU HB3 H 1.52 0.02 1 1460 124 128 LEU HG H 1.46 0.02 1 1461 124 128 LEU HD1 H 0.79 0.02 2 1462 124 128 LEU HD2 H 0.75 0.02 2 1463 124 128 LEU C C 174.20 0.05 1 1464 124 128 LEU CA C 53.38 0.05 1 1465 124 128 LEU CB C 45.11 0.05 1 1466 124 128 LEU CG C 27.10 0.05 1 1467 124 128 LEU CD1 C 24.20 0.05 2 1468 124 128 LEU CD2 C 25.35 0.05 2 1469 124 128 LEU N N 126.60 0.05 1 1470 125 129 VAL H H 8.03 0.02 1 1471 125 129 VAL HA H 4.67 0.02 1 1472 125 129 VAL HB H 1.75 0.02 1 1473 125 129 VAL HG1 H 0.69 0.02 1 1474 125 129 VAL HG2 H 0.69 0.02 1 1475 125 129 VAL C C 174.70 0.05 1 1476 125 129 VAL CA C 60.29 0.05 1 1477 125 129 VAL CB C 34.25 0.05 1 1478 125 129 VAL CG1 C 21.66 0.05 1 1479 125 129 VAL CG2 C 21.66 0.05 1 1480 125 129 VAL N N 120.30 0.05 1 1481 126 130 ARG H H 8.63 0.02 1 1482 126 130 ARG HA H 4.47 0.02 1 1483 126 130 ARG HB2 H 1.85 0.02 1 1484 126 130 ARG HB3 H 1.85 0.02 1 1485 126 130 ARG HG2 H 1.60 0.02 1 1486 126 130 ARG HG3 H 1.60 0.02 1 1487 126 130 ARG HD2 H 3.04 0.02 2 1488 126 130 ARG HD3 H 3.08 0.02 2 1489 126 130 ARG C C 174.40 0.05 1 1490 126 130 ARG CA C 55.83 0.05 1 1491 126 130 ARG CB C 31.30 0.05 1 1492 126 130 ARG CG C 26.65 0.05 1 1493 126 130 ARG CD C 43.15 0.05 1 1494 126 130 ARG N N 127.10 0.05 1 1495 127 131 ASN HA H 4.29 0.02 1 1496 127 131 ASN HB2 H 2.88 0.02 2 1497 127 131 ASN HB3 H 2.96 0.02 2 1498 127 131 ASN C C 172.60 0.05 1 1499 127 131 ASN CA C 56.06 0.05 1 1500 127 131 ASN CB C 36.95 0.05 1 1501 128 132 ASP H H 8.56 0.02 1 1502 128 132 ASP HA H 4.45 0.02 1 1503 128 132 ASP HB2 H 2.66 0.02 2 1504 128 132 ASP HB3 H 2.90 0.02 2 1505 128 132 ASP C C 174.00 0.05 1 1506 128 132 ASP CA C 53.52 0.05 1 1507 128 132 ASP CB C 39.81 0.05 1 1508 128 132 ASP N N 117.60 0.05 1 1509 129 133 LEU H H 7.73 0.02 1 1510 129 133 LEU HA H 5.07 0.02 1 1511 129 133 LEU HB2 H 1.55 0.02 1 1512 129 133 LEU HB3 H 1.55 0.02 1 1513 129 133 LEU HG H 1.57 0.02 1 1514 129 133 LEU HD1 H 0.75 0.02 1 1515 129 133 LEU HD2 H 0.75 0.02 1 1516 129 133 LEU C C 174.80 0.05 1 1517 129 133 LEU CA C 53.80 0.05 1 1518 129 133 LEU CB C 45.12 0.05 1 1519 129 133 LEU CG C 26.15 0.05 1 1520 129 133 LEU CD1 C 25.00 0.05 1 1521 129 133 LEU CD2 C 25.00 0.05 1 1522 129 133 LEU N N 121.50 0.05 1 1523 130 134 VAL H H 8.41 0.02 1 1524 130 134 VAL HA H 4.71 0.02 1 1525 130 134 VAL HB H 1.83 0.02 1 1526 130 134 VAL HG1 H 0.69 0.02 1 1527 130 134 VAL HG2 H 0.69 0.02 1 1528 130 134 VAL C C 173.50 0.05 1 1529 130 134 VAL CA C 60.52 0.05 1 1530 130 134 VAL CB C 33.75 0.05 1 1531 130 134 VAL CG1 C 21.36 0.05 1 1532 130 134 VAL CG2 C 21.36 0.05 1 1533 130 134 VAL N N 120.60 0.05 1 1534 131 135 VAL HA H 4.60 0.02 1 1535 131 135 VAL HB H 1.73 0.02 1 1536 131 135 VAL HG1 H 0.62 0.02 1 1537 131 135 VAL HG2 H 0.62 0.02 1 1538 131 135 VAL CA C 60.59 0.05 1 1539 131 135 VAL CB C 33.86 0.05 1 1540 131 135 VAL CG1 C 20.80 0.05 1 1541 131 135 VAL CG2 C 20.80 0.05 1 1542 132 136 ILE HA H 4.30 0.02 1 1543 132 136 ILE HB H 1.26 0.02 1 1544 132 136 ILE HG12 H 1.20 0.02 1 1545 132 136 ILE HG13 H 1.20 0.02 1 1546 132 136 ILE HG2 H -0.20 0.02 1 1547 132 136 ILE HD1 H 0.44 0.02 1 1548 132 136 ILE C C 174.90 0.05 1 1549 132 136 ILE CA C 60.48 0.05 1 1550 132 136 ILE CB C 40.05 0.05 1 1551 132 136 ILE CG1 C 27.53 0.05 1 1552 132 136 ILE CG2 C 17.06 0.05 1 1553 132 136 ILE CD1 C 14.93 0.05 1 1554 133 137 ILE H H 8.49 0.02 1 1555 133 137 ILE HA H 4.67 0.02 1 1556 133 137 ILE HB H 1.87 0.02 1 1557 133 137 ILE HG12 H 0.95 0.02 2 1558 133 137 ILE HG13 H 1.41 0.02 2 1559 133 137 ILE HG2 H 0.88 0.02 1 1560 133 137 ILE HD1 H 0.69 0.02 1 1561 133 137 ILE C C 174.20 0.05 1 1562 133 137 ILE CA C 59.93 0.05 1 1563 133 137 ILE CB C 39.12 0.05 1 1564 133 137 ILE CG1 C 27.36 0.05 1 1565 133 137 ILE CG2 C 19.20 0.05 1 1566 133 137 ILE CD1 C 14.12 0.05 1 1567 133 137 ILE N N 126.20 0.05 1 1568 134 138 ASP H H 8.36 0.02 1 1569 134 138 ASP HA H 4.95 0.02 1 1570 134 138 ASP HB2 H 2.46 0.02 1 1571 134 138 ASP HB3 H 2.46 0.02 1 1572 134 138 ASP C C 174.60 0.05 1 1573 134 138 ASP CA C 52.39 0.05 1 1574 134 138 ASP CB C 43.37 0.05 1 1575 134 138 ASP N N 130.10 0.05 1 1576 135 139 GLU H H 7.84 0.02 1 1577 135 139 GLU HA H 4.21 0.02 1 1578 135 139 GLU HB2 H 2.13 0.02 1 1579 135 139 GLU HB3 H 2.13 0.02 1 1580 135 139 GLU HG2 H 2.34 0.02 2 1581 135 139 GLU HG3 H 2.41 0.02 2 1582 135 139 GLU C C 176.20 0.05 1 1583 135 139 GLU CA C 58.75 0.05 1 1584 135 139 GLU CB C 30.29 0.05 1 1585 135 139 GLU CG C 36.33 0.05 1 1586 135 139 GLU N N 118.00 0.05 1 1587 136 140 GLN H H 8.86 0.02 1 1588 136 140 GLN HA H 4.87 0.02 1 1589 136 140 GLN HB2 H 1.96 0.02 2 1590 136 140 GLN HB3 H 2.16 0.02 2 1591 136 140 GLN HG2 H 2.33 0.02 1 1592 136 140 GLN HG3 H 2.33 0.02 1 1593 136 140 GLN C C 174.90 0.05 1 1594 136 140 GLN CA C 55.50 0.05 1 1595 136 140 GLN CB C 30.93 0.05 1 1596 136 140 GLN CG C 33.61 0.05 1 1597 136 140 GLN N N 115.20 0.05 1 1598 137 141 LYS H H 8.26 0.02 1 1599 137 141 LYS HA H 4.91 0.02 1 1600 137 141 LYS HB2 H 1.69 0.02 2 1601 137 141 LYS HB3 H 1.81 0.02 2 1602 137 141 LYS HG2 H 1.22 0.02 2 1603 137 141 LYS HG3 H 1.50 0.02 2 1604 137 141 LYS HD2 H 1.52 0.02 1 1605 137 141 LYS HD3 H 1.52 0.02 1 1606 137 141 LYS HE2 H 2.95 0.02 1 1607 137 141 LYS HE3 H 2.95 0.02 1 1608 137 141 LYS C C 172.40 0.05 1 1609 137 141 LYS CA C 55.90 0.05 1 1610 137 141 LYS CB C 35.54 0.05 1 1611 137 141 LYS CG C 23.27 0.05 1 1612 137 141 LYS CD C 29.62 0.05 1 1613 137 141 LYS CE C 41.84 0.05 1 1614 137 141 LYS N N 118.10 0.05 1 1615 138 142 LEU H H 8.41 0.02 1 1616 138 142 LEU HA H 4.86 0.02 1 1617 138 142 LEU HB2 H 1.29 0.02 2 1618 138 142 LEU HB3 H 1.56 0.02 2 1619 138 142 LEU HG H 1.33 0.02 1 1620 138 142 LEU HD1 H 0.50 0.02 2 1621 138 142 LEU HD2 H 0.61 0.02 2 1622 138 142 LEU C C 174.40 0.05 1 1623 138 142 LEU CA C 53.51 0.05 1 1624 138 142 LEU CB C 44.96 0.05 1 1625 138 142 LEU CG C 26.86 0.05 1 1626 138 142 LEU CD1 C 25.79 0.05 2 1627 138 142 LEU CD2 C 25.88 0.05 2 1628 138 142 LEU N N 123.50 0.05 1 1629 139 143 THR H H 8.82 0.02 1 1630 139 143 THR HA H 4.83 0.02 1 1631 139 143 THR HB H 3.82 0.02 1 1632 139 143 THR HG2 H 1.09 0.02 1 1633 139 143 THR C C 171.40 0.05 1 1634 139 143 THR CA C 62.24 0.05 1 1635 139 143 THR CB C 70.12 0.05 1 1636 139 143 THR CG2 C 21.05 0.05 1 1637 139 143 THR N N 123.60 0.05 1 1638 140 144 LEU H H 9.25 0.02 1 1639 140 144 LEU HA H 5.03 0.02 1 1640 140 144 LEU HB2 H 1.22 0.02 2 1641 140 144 LEU HB3 H 1.48 0.02 2 1642 140 144 LEU HG H 1.41 0.02 1 1643 140 144 LEU HD1 H 0.75 0.02 1 1644 140 144 LEU HD2 H 0.75 0.02 1 1645 140 144 LEU C C 173.70 0.05 1 1646 140 144 LEU CA C 53.38 0.05 1 1647 140 144 LEU CB C 44.89 0.05 1 1648 140 144 LEU CG C 27.52 0.05 1 1649 140 144 LEU CD1 C 25.70 0.05 1 1650 140 144 LEU CD2 C 25.70 0.05 1 1651 140 144 LEU N N 130.50 0.05 1 1652 141 145 ILE H H 9.14 0.02 1 1653 141 145 ILE HA H 4.66 0.02 1 1654 141 145 ILE HB H 1.47 0.02 1 1655 141 145 ILE HG12 H 0.53 0.02 2 1656 141 145 ILE HG13 H 0.87 0.02 2 1657 141 145 ILE HG2 H 0.34 0.02 1 1658 141 145 ILE HD1 H 0.03 0.02 1 1659 141 145 ILE C C 174.20 0.05 1 1660 141 145 ILE CA C 59.51 0.05 1 1661 141 145 ILE CB C 38.85 0.05 1 1662 141 145 ILE CG1 C 27.77 0.05 1 1663 141 145 ILE CG2 C 17.35 0.05 1 1664 141 145 ILE CD1 C 13.38 0.05 1 1665 141 145 ILE N N 127.30 0.05 1 1666 142 146 ARG H H 8.55 0.02 1 1667 142 146 ARG HA H 4.88 0.02 1 1668 142 146 ARG HB2 H 1.69 0.02 2 1669 142 146 ARG HB3 H 1.94 0.02 2 1670 142 146 ARG HG2 H 1.58 0.02 1 1671 142 146 ARG HG3 H 1.58 0.02 1 1672 142 146 ARG HD2 H 3.17 0.02 2 1673 142 146 ARG HD3 H 3.20 0.02 2 1674 142 146 ARG C C 175.10 0.05 1 1675 142 146 ARG CA C 54.54 0.05 1 1676 142 146 ARG CB C 31.50 0.05 1 1677 142 146 ARG CG C 26.65 0.05 1 1678 142 146 ARG CD C 43.13 0.05 1 1679 142 146 ARG N N 126.50 0.05 1 1680 143 147 THR H H 7.74 0.02 1 1681 143 147 THR HA H 4.32 0.02 1 1682 143 147 THR HB H 4.26 0.02 1 1683 143 147 THR HG2 H 0.92 0.02 1 1684 143 147 THR C C 170.10 0.05 1 1685 143 147 THR CA C 62.33 0.05 1 1686 143 147 THR CB C 69.91 0.05 1 1687 143 147 THR CG2 C 21.33 0.05 1 1688 143 147 THR N N 121.00 0.05 1 stop_ save_