data_15977 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C and 15N chemical shifts for the C-terminal domain of CdnL from Myxococcus xanthus ; _BMRB_accession_number 15977 _BMRB_flat_file_name bmr15977.str _Entry_type original _Submission_date 2008-10-06 _Accession_date 2008-10-06 _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 Mirassou Yasmina . . 2 Garcia-Moreno Diana . . 3 Santiveri Clara M. . 4 Santoro Jorge . . 5 Elias-Arnanz Monserrat . . 6 Padmanabhan S. . . 7 Jimenez 'M. Angeles' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 696 "13C chemical shifts" 499 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-12-19 update BMRB 'added realted entries' 2009-08-20 update BMRB 'added PubMed ID' 2009-05-22 update BMRB 'complete entry citation' 2008-11-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18121 'CdnL N-terminal domain 1-68 residues' 18151 'CdnL 1-164 residues' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone and side chain resonance assignments of the C-terminal domain of CdnL from Myxococcus xanthus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636935 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mirassou Yasmina . . 2 Garcia-Moreno Diana . . 3 Santiveri Clara M. . 4 Santoro Jorge . . 5 Elias-Arnanz Montserrat . . 6 Padmanabhan S. . . 7 Jimenez 'M. Angeles' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9 _Page_last 12 _Year 2009 _Details . loop_ _Keyword CarD 'Myxococcus xanthus' NMR PF02559 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CdnLC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CdnLC $CdnLC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'C-terminal domain of CdnL from Myxococcus xanthus' save_ ######################## # Monomeric polymers # ######################## save_CdnLC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CdnLC _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSHMGSVGLREIISEEDVKQ VYSILKEKDISVDSTTWNRR YREYMEKIKTGSVFEIAEVL RDLYLLKGDKDLSFGERKML DTARSLLIKELSLAKDCSED EIESDLKKIFNLA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLY 6 SER 7 VAL 8 GLY 9 LEU 10 ARG 11 GLU 12 ILE 13 ILE 14 SER 15 GLU 16 GLU 17 ASP 18 VAL 19 LYS 20 GLN 21 VAL 22 TYR 23 SER 24 ILE 25 LEU 26 LYS 27 GLU 28 LYS 29 ASP 30 ILE 31 SER 32 VAL 33 ASP 34 SER 35 THR 36 THR 37 TRP 38 ASN 39 ARG 40 ARG 41 TYR 42 ARG 43 GLU 44 TYR 45 MET 46 GLU 47 LYS 48 ILE 49 LYS 50 THR 51 GLY 52 SER 53 VAL 54 PHE 55 GLU 56 ILE 57 ALA 58 GLU 59 VAL 60 LEU 61 ARG 62 ASP 63 LEU 64 TYR 65 LEU 66 LEU 67 LYS 68 GLY 69 ASP 70 LYS 71 ASP 72 LEU 73 SER 74 PHE 75 GLY 76 GLU 77 ARG 78 LYS 79 MET 80 LEU 81 ASP 82 THR 83 ALA 84 ARG 85 SER 86 LEU 87 LEU 88 ILE 89 LYS 90 GLU 91 LEU 92 SER 93 LEU 94 ALA 95 LYS 96 ASP 97 CYS 98 SER 99 GLU 100 ASP 101 GLU 102 ILE 103 GLU 104 SER 105 ASP 106 LEU 107 LYS 108 LYS 109 ILE 110 PHE 111 ASN 112 LEU 113 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18151 CdnL 99.12 167 97.32 99.11 1.95e-68 PDB 2LT3 "Solution Nmr Structure Of The C-terminal Domain Of Cdnl From Myxococcus Xanthus" 100.00 113 100.00 100.00 3.38e-72 PDB 2LWJ "Nmr Solution Structure Myxoccoccus Xanthus Cdnl" 99.12 167 97.32 99.11 1.95e-68 GB ABF89955 "transcriptional regulator, CarD family [Myxococcus xanthus DK 1622]" 99.12 164 97.32 99.11 1.85e-68 REF WP_011552697 "CarD family transcriptional regulator [Myxococcus xanthus]" 99.12 164 97.32 99.11 1.85e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CdnLC 'Myxococcus xanthus' 34 Bacteria . Myxococcus xanthus 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 $CdnLC 'recombinant technology' . Escherichia coli BL21(DE3) pET15b 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 $CdnLC 1-2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CdnLC 2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CdnLC 1.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CdnLC 1.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle constraints' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HA(CA)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA(CA)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 200 2 mM pH 7.0 0.1 pH pressure 1 . atm temperature 308 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HBHANH' '3D HBHA(CO)NH' '3D HA(CA)NH' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CdnLC _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 SER HA H 4.52 0.01 1 2 2 2 SER HB2 H 3.84 0.01 2 3 2 2 SER HB3 H 3.84 0.01 2 4 3 3 HIS HA H 4.68 0.01 1 5 3 3 HIS HB2 H 3.18 0.01 2 6 3 3 HIS HB3 H 3.13 0.01 2 7 3 3 HIS HD2 H 6.97 0.01 1 8 3 3 HIS HE1 H 7.71 0.01 1 9 3 3 HIS C C 175.4 0.1 1 10 3 3 HIS CA C 56.3 0.1 1 11 3 3 HIS CB C 30.3 0.1 1 12 3 3 HIS CD2 C 119.7 0.1 1 13 3 3 HIS CE1 C 134.7 0.1 1 14 4 4 MET H H 8.45 0.01 1 15 4 4 MET HA H 4.47 0.01 1 16 4 4 MET HB2 H 2.10 0.01 2 17 4 4 MET HB3 H 1.98 0.01 2 18 4 4 MET HE H 2.08 0.01 1 19 4 4 MET HG2 H 2.56 0.01 2 20 4 4 MET HG3 H 2.48 0.01 2 21 4 4 MET C C 176.7 0.1 1 22 4 4 MET CA C 55.6 0.1 1 23 4 4 MET CB C 32.6 0.1 1 24 4 4 MET CE C 16.9 0.1 1 25 4 4 MET CG C 32.0 0.1 1 26 4 4 MET N N 122.0 0.1 1 27 5 5 GLY H H 8.45 0.01 1 28 5 5 GLY HA2 H 4.00 0.01 2 29 5 5 GLY HA3 H 4.00 0.01 2 30 5 5 GLY C C 174.2 0.1 1 31 5 5 GLY CA C 45.3 0.1 1 32 5 5 GLY N N 110.2 0.1 1 33 6 6 SER H H 8.27 0.01 1 34 6 6 SER HA H 4.52 0.01 1 35 6 6 SER HB2 H 3.88 0.01 2 36 6 6 SER HB3 H 3.88 0.01 2 37 6 6 SER C C 174.8 0.1 1 38 6 6 SER CA C 58.3 0.1 1 39 6 6 SER CB C 63.9 0.1 1 40 6 6 SER N N 115.8 0.1 1 41 7 7 VAL H H 8.19 0.01 1 42 7 7 VAL HA H 4.17 0.01 1 43 7 7 VAL HB H 2.13 0.01 1 44 7 7 VAL HG1 H 0.96 0.01 2 45 7 7 VAL HG2 H 0.96 0.01 2 46 7 7 VAL C C 176.6 0.1 1 47 7 7 VAL CA C 62.5 0.1 1 48 7 7 VAL CB C 32.6 0.1 1 49 7 7 VAL CG1 C 20.6 0.1 1 50 7 7 VAL CG2 C 21.0 0.1 1 51 7 7 VAL N N 121.3 0.1 1 52 8 8 GLY H H 8.44 0.01 1 53 8 8 GLY HA2 H 3.95 0.01 2 54 8 8 GLY HA3 H 3.95 0.01 2 55 8 8 GLY C C 173.9 0.1 1 56 8 8 GLY CA C 45.2 0.1 1 57 8 8 GLY N N 112.1 0.1 1 58 9 9 LEU H H 8.09 0.01 1 59 9 9 LEU HA H 4.37 0.01 1 60 9 9 LEU HB2 H 1.61 0.01 2 61 9 9 LEU HB3 H 1.61 0.01 2 62 9 9 LEU HD1 H 0.88 0.01 2 63 9 9 LEU HD2 H 0.93 0.01 2 64 9 9 LEU HG H 1.61 0.01 1 65 9 9 LEU C C 177.1 0.1 1 66 9 9 LEU CA C 55.1 0.1 1 67 9 9 LEU CB C 42.5 0.1 1 68 9 9 LEU CD1 C 23.6 0.1 1 69 9 9 LEU CD2 C 24.9 0.1 1 70 9 9 LEU CG C 27.0 0.1 1 71 9 9 LEU N N 121.9 0.1 1 72 10 10 ARG H H 8.31 0.01 1 73 10 10 ARG HA H 4.37 0.01 1 74 10 10 ARG HB2 H 1.87 0.01 2 75 10 10 ARG HB3 H 1.76 0.01 2 76 10 10 ARG HD2 H 3.19 0.01 2 77 10 10 ARG HD3 H 3.19 0.01 2 78 10 10 ARG HE H 7.38 0.01 1 79 10 10 ARG HG2 H 1.64 0.01 2 80 10 10 ARG HG3 H 1.64 0.01 2 81 10 10 ARG C C 175.8 0.1 1 82 10 10 ARG CA C 55.8 0.1 1 83 10 10 ARG CB C 31.1 0.1 1 84 10 10 ARG CD C 43.3 0.1 1 85 10 10 ARG CG C 27.2 0.1 1 86 10 10 ARG CZ C 159.7 0.1 1 87 10 10 ARG N N 122.1 0.1 1 88 10 10 ARG NE N 84.8 0.1 1 89 11 11 GLU H H 8.53 0.01 1 90 11 11 GLU HA H 4.35 0.01 1 91 11 11 GLU HB2 H 2.04 0.01 2 92 11 11 GLU HB3 H 1.91 0.01 2 93 11 11 GLU HG2 H 2.30 0.01 2 94 11 11 GLU HG3 H 2.24 0.01 2 95 11 11 GLU C C 176.0 0.1 1 96 11 11 GLU CA C 56.4 0.1 1 97 11 11 GLU CB C 30.7 0.1 1 98 11 11 GLU CG C 36.5 0.1 1 99 11 11 GLU N N 122.9 0.1 1 100 12 12 ILE H H 8.26 0.01 1 101 12 12 ILE HA H 4.36 0.01 1 102 12 12 ILE HB H 1.84 0.01 1 103 12 12 ILE HD1 H 0.85 0.01 1 104 12 12 ILE HG12 H 1.55 0.01 2 105 12 12 ILE HG13 H 1.55 0.01 2 106 12 12 ILE HG2 H 0.97 0.01 1 107 12 12 ILE C C 176.7 0.1 1 108 12 12 ILE CA C 60.6 0.1 1 109 12 12 ILE CB C 39.0 0.1 1 110 12 12 ILE CD1 C 13.3 0.1 1 111 12 12 ILE CG1 C 27.3 0.1 1 112 12 12 ILE CG2 C 17.6 0.1 1 113 12 12 ILE N N 122.8 0.1 1 114 13 13 ILE H H 8.54 0.01 1 115 13 13 ILE HA H 4.43 0.01 1 116 13 13 ILE HB H 2.38 0.01 1 117 13 13 ILE HD1 H 0.72 0.01 1 118 13 13 ILE HG12 H 1.47 0.01 2 119 13 13 ILE HG13 H 1.35 0.01 2 120 13 13 ILE HG2 H 0.97 0.01 1 121 13 13 ILE C C 175.0 0.1 1 122 13 13 ILE CA C 62.0 0.1 1 123 13 13 ILE CB C 37.7 0.1 1 124 13 13 ILE CD1 C 13.7 0.1 1 125 13 13 ILE CG1 C 25.7 0.1 1 126 13 13 ILE CG2 C 17.5 0.1 1 127 13 13 ILE N N 123.1 0.1 1 128 14 14 SER H H 8.96 0.01 1 129 14 14 SER HA H 4.65 0.01 1 130 14 14 SER HB2 H 4.47 0.01 2 131 14 14 SER HB3 H 4.09 0.01 2 132 14 14 SER C C 175.2 0.1 1 133 14 14 SER CA C 57.2 0.1 1 134 14 14 SER CB C 66.6 0.1 1 135 14 14 SER N N 117.8 0.1 1 136 15 15 GLU H H 9.00 0.01 1 137 15 15 GLU HA H 4.01 0.01 1 138 15 15 GLU HB2 H 2.18 0.01 2 139 15 15 GLU HB3 H 2.09 0.01 2 140 15 15 GLU HG2 H 2.41 0.01 2 141 15 15 GLU HG3 H 2.31 0.01 2 142 15 15 GLU C C 179.6 0.1 1 143 15 15 GLU CA C 60.0 0.1 1 144 15 15 GLU CB C 29.5 0.1 1 145 15 15 GLU CG C 36.6 0.1 1 146 15 15 GLU N N 120.6 0.1 1 147 16 16 GLU H H 8.45 0.01 1 148 16 16 GLU HA H 4.07 0.01 1 149 16 16 GLU HB2 H 2.05 0.01 2 150 16 16 GLU HB3 H 2.05 0.01 2 151 16 16 GLU HG2 H 2.37 0.01 2 152 16 16 GLU HG3 H 2.41 0.01 2 153 16 16 GLU C C 179.1 0.1 1 154 16 16 GLU CA C 59.6 0.1 1 155 16 16 GLU CB C 29.1 0.1 1 156 16 16 GLU CG C 36.5 0.1 1 157 16 16 GLU N N 119.6 0.1 1 158 17 17 ASP H H 8.05 0.01 1 159 17 17 ASP HA H 4.64 0.01 1 160 17 17 ASP HB2 H 3.39 0.01 2 161 17 17 ASP HB3 H 2.63 0.01 2 162 17 17 ASP C C 178.7 0.1 1 163 17 17 ASP CA C 57.5 0.1 1 164 17 17 ASP CB C 40.8 0.1 1 165 17 17 ASP N N 122.8 0.1 1 166 18 18 VAL H H 8.33 0.01 1 167 18 18 VAL HA H 3.33 0.01 1 168 18 18 VAL HB H 2.40 0.01 1 169 18 18 VAL HG1 H 0.98 0.01 2 170 18 18 VAL HG2 H 1.03 0.01 2 171 18 18 VAL C C 177.9 0.1 1 172 18 18 VAL CA C 67.5 0.1 1 173 18 18 VAL CB C 31.6 0.1 1 174 18 18 VAL CG1 C 22.4 0.1 1 175 18 18 VAL CG2 C 24.2 0.1 1 176 18 18 VAL N N 120.8 0.1 1 177 19 19 LYS H H 7.78 0.01 1 178 19 19 LYS HA H 4.06 0.01 1 179 19 19 LYS HB2 H 1.99 0.01 2 180 19 19 LYS HB3 H 1.99 0.01 2 181 19 19 LYS HD2 H 1.71 0.01 2 182 19 19 LYS HD3 H 1.71 0.01 2 183 19 19 LYS HE2 H 2.95 0.01 2 184 19 19 LYS HE3 H 2.95 0.01 2 185 19 19 LYS HG2 H 1.45 0.01 2 186 19 19 LYS HG3 H 1.45 0.01 2 187 19 19 LYS C C 179.9 0.1 1 188 19 19 LYS CA C 60.1 0.1 1 189 19 19 LYS CB C 32.3 0.1 1 190 19 19 LYS CD C 29.2 0.1 1 191 19 19 LYS CE C 41.8 0.1 1 192 19 19 LYS CG C 25.3 0.1 1 193 19 19 LYS N N 118.2 0.1 1 194 20 20 GLN H H 8.06 0.01 1 195 20 20 GLN HA H 4.26 0.01 1 196 20 20 GLN HB2 H 2.35 0.01 2 197 20 20 GLN HB3 H 2.35 0.01 2 198 20 20 GLN HE21 H 6.58 0.01 2 199 20 20 GLN HE22 H 6.92 0.01 2 200 20 20 GLN HG2 H 2.23 0.01 2 201 20 20 GLN HG3 H 2.36 0.01 2 202 20 20 GLN C C 178.6 0.1 1 203 20 20 GLN CA C 58.8 0.1 1 204 20 20 GLN CB C 28.0 0.1 1 205 20 20 GLN CD C 179.1 0.1 1 206 20 20 GLN CG C 33.3 0.1 1 207 20 20 GLN N N 120.4 0.1 1 208 20 20 GLN NE2 N 110.3 0.1 1 209 21 21 VAL H H 8.67 0.01 1 210 21 21 VAL HA H 3.60 0.01 1 211 21 21 VAL HB H 2.44 0.01 1 212 21 21 VAL HG1 H 0.81 0.01 2 213 21 21 VAL HG2 H 0.93 0.01 2 214 21 21 VAL C C 177.8 0.1 1 215 21 21 VAL CA C 67.9 0.1 1 216 21 21 VAL CB C 30.9 0.1 1 217 21 21 VAL CG1 C 22.4 0.1 1 218 21 21 VAL CG2 C 24.8 0.1 1 219 21 21 VAL N N 121.0 0.1 1 220 22 22 TYR H H 8.40 0.01 1 221 22 22 TYR HA H 3.97 0.01 1 222 22 22 TYR HB2 H 3.08 0.01 2 223 22 22 TYR HB3 H 2.82 0.01 2 224 22 22 TYR HD1 H 7.20 0.01 3 225 22 22 TYR HD2 H 7.20 0.01 3 226 22 22 TYR HE1 H 6.56 0.01 3 227 22 22 TYR HE2 H 6.56 0.01 3 228 22 22 TYR C C 177.7 0.1 1 229 22 22 TYR CA C 63.4 0.1 1 230 22 22 TYR CB C 37.8 0.1 1 231 22 22 TYR CD1 C 132.3 0.1 1 232 22 22 TYR CE1 C 118.3 0.1 1 233 22 22 TYR N N 117.8 0.1 1 234 23 23 SER H H 8.15 0.01 1 235 23 23 SER HA H 4.17 0.01 1 236 23 23 SER HB2 H 4.07 0.01 2 237 23 23 SER HB3 H 4.07 0.01 2 238 23 23 SER C C 177.3 0.1 1 239 23 23 SER CA C 62.5 0.1 1 240 23 23 SER CB C 62.9 0.1 1 241 23 23 SER N N 114.5 0.1 1 242 24 24 ILE H H 8.12 0.01 1 243 24 24 ILE HA H 3.82 0.01 1 244 24 24 ILE HB H 2.14 0.01 1 245 24 24 ILE HD1 H 1.12 0.01 1 246 24 24 ILE HG12 H 1.98 0.01 2 247 24 24 ILE HG13 H 1.98 0.01 2 248 24 24 ILE HG2 H 0.91 0.01 1 249 24 24 ILE C C 179.2 0.1 1 250 24 24 ILE CA C 65.4 0.1 1 251 24 24 ILE CB C 38.5 0.1 1 252 24 24 ILE CD1 C 15.4 0.1 1 253 24 24 ILE CG1 C 29.1 0.1 1 254 24 24 ILE CG2 C 17.4 0.1 1 255 24 24 ILE N N 122.9 0.1 1 256 25 25 LEU H H 8.17 0.01 1 257 25 25 LEU HA H 3.99 0.01 1 258 25 25 LEU HB2 H 2.05 0.01 2 259 25 25 LEU HB3 H 1.36 0.01 2 260 25 25 LEU HD1 H 0.50 0.01 2 261 25 25 LEU HD2 H 1.09 0.01 2 262 25 25 LEU HG H 2.07 0.01 1 263 25 25 LEU C C 176.4 0.1 1 264 25 25 LEU CA C 58.2 0.1 1 265 25 25 LEU CB C 42.5 0.1 1 266 25 25 LEU CD1 C 25.9 0.1 1 267 25 25 LEU CD2 C 23.8 0.1 1 268 25 25 LEU CG C 26.0 0.1 1 269 25 25 LEU N N 117.0 0.1 1 270 26 26 LYS H H 7.39 0.01 1 271 26 26 LYS HA H 3.88 0.01 1 272 26 26 LYS HB2 H 2.01 0.01 2 273 26 26 LYS HB3 H 1.69 0.01 2 274 26 26 LYS HD2 H 1.68 0.01 2 275 26 26 LYS HD3 H 1.68 0.01 2 276 26 26 LYS HE2 H 2.89 0.01 2 277 26 26 LYS HE3 H 2.89 0.01 2 278 26 26 LYS HG2 H 1.43 0.01 2 279 26 26 LYS HG3 H 1.43 0.01 2 280 26 26 LYS C C 176.6 0.1 1 281 26 26 LYS CA C 56.9 0.1 1 282 26 26 LYS CB C 33.5 0.1 1 283 26 26 LYS CD C 29.6 0.1 1 284 26 26 LYS CE C 41.6 0.1 1 285 26 26 LYS CG C 26.1 0.1 1 286 26 26 LYS N N 111.5 0.1 1 287 27 27 GLU H H 7.25 0.01 1 288 27 27 GLU HA H 4.08 0.01 1 289 27 27 GLU HB2 H 2.11 0.01 2 290 27 27 GLU HB3 H 2.16 0.01 2 291 27 27 GLU HG2 H 2.42 0.01 2 292 27 27 GLU HG3 H 2.42 0.01 2 293 27 27 GLU C C 176.5 0.1 1 294 27 27 GLU CA C 57.8 0.1 1 295 27 27 GLU CB C 30.5 0.1 1 296 27 27 GLU CG C 36.3 0.1 1 297 27 27 GLU N N 122.3 0.1 1 298 28 28 LYS H H 8.31 0.01 1 299 28 28 LYS HA H 4.62 0.01 1 300 28 28 LYS HB2 H 1.96 0.01 2 301 28 28 LYS HB3 H 1.77 0.01 2 302 28 28 LYS HD2 H 1.71 0.01 2 303 28 28 LYS HD3 H 1.71 0.01 2 304 28 28 LYS HE2 H 3.07 0.01 2 305 28 28 LYS HE3 H 3.03 0.01 2 306 28 28 LYS HG2 H 1.54 0.01 2 307 28 28 LYS HG3 H 1.50 0.01 2 308 28 28 LYS C C 176.7 0.1 1 309 28 28 LYS CA C 55.3 0.1 1 310 28 28 LYS CB C 34.1 0.1 1 311 28 28 LYS CD C 28.7 0.1 1 312 28 28 LYS CE C 42.1 0.1 1 313 28 28 LYS CG C 24.5 0.1 1 314 28 28 LYS N N 121.7 0.1 1 315 29 29 ASP H H 8.60 0.01 1 316 29 29 ASP HA H 4.78 0.01 1 317 29 29 ASP HB2 H 2.79 0.01 2 318 29 29 ASP HB3 H 2.62 0.01 2 319 29 29 ASP C C 175.3 0.1 1 320 29 29 ASP CA C 54.0 0.1 1 321 29 29 ASP CB C 40.2 0.1 1 322 29 29 ASP N N 121.5 0.1 1 323 30 30 ILE H H 7.76 0.01 1 324 30 30 ILE HA H 4.38 0.01 1 325 30 30 ILE HB H 1.90 0.01 1 326 30 30 ILE HD1 H 0.84 0.01 1 327 30 30 ILE HG12 H 1.38 0.01 2 328 30 30 ILE HG13 H 1.14 0.01 2 329 30 30 ILE HG2 H 0.89 0.01 1 330 30 30 ILE C C 176.0 0.1 1 331 30 30 ILE CA C 60.0 0.1 1 332 30 30 ILE CB C 39.6 0.1 1 333 30 30 ILE CD1 C 13.0 0.1 1 334 30 30 ILE CG1 C 26.8 0.1 1 335 30 30 ILE CG2 C 17.8 0.1 1 336 30 30 ILE N N 119.0 0.1 1 337 31 31 SER H H 8.68 0.01 1 338 31 31 SER HA H 4.58 0.01 1 339 31 31 SER HB2 H 3.86 0.01 2 340 31 31 SER HB3 H 3.86 0.01 2 341 31 31 SER C C 174.2 0.1 1 342 31 31 SER CA C 58.0 0.1 1 343 31 31 SER CB C 63.8 0.1 1 344 31 31 SER N N 119.9 0.1 1 345 32 32 VAL H H 8.12 0.01 1 346 32 32 VAL HA H 4.26 0.01 1 347 32 32 VAL HB H 2.07 0.01 1 348 32 32 VAL HG1 H 0.93 0.01 2 349 32 32 VAL HG2 H 0.93 0.01 2 350 32 32 VAL C C 174.7 0.1 1 351 32 32 VAL CA C 61.5 0.1 1 352 32 32 VAL CB C 33.5 0.1 1 353 32 32 VAL CG1 C 20.6 0.1 1 354 32 32 VAL CG2 C 21.3 0.1 1 355 32 32 VAL N N 122.2 0.1 1 356 33 33 ASP H H 8.26 0.01 1 357 33 33 ASP HA H 4.75 0.01 1 358 33 33 ASP HB2 H 2.90 0.01 2 359 33 33 ASP HB3 H 2.79 0.01 2 360 33 33 ASP CA C 53.3 0.1 1 361 33 33 ASP CB C 42.0 0.1 1 362 33 33 ASP N N 123.7 0.1 1 363 34 34 SER H H 8.79 0.01 1 364 34 34 SER HA H 4.25 0.01 1 365 34 34 SER HB2 H 4.01 0.01 2 366 34 34 SER HB3 H 3.95 0.01 2 367 34 34 SER C C 176.1 0.1 1 368 34 34 SER CA C 60.9 0.1 1 369 34 34 SER CB C 63.0 0.1 1 370 34 34 SER N N 117.5 0.1 1 371 35 35 THR H H 8.43 0.01 1 372 35 35 THR HA H 4.33 0.01 1 373 35 35 THR HB H 4.32 0.01 1 374 35 35 THR HG2 H 1.29 0.01 1 375 35 35 THR C C 176.3 0.1 1 376 35 35 THR CA C 64.4 0.1 1 377 35 35 THR CB C 69.0 0.1 1 378 35 35 THR CG2 C 21.6 0.1 1 379 35 35 THR N N 116.4 0.1 1 380 36 36 THR H H 8.05 0.01 1 381 36 36 THR HA H 4.30 0.01 1 382 36 36 THR HB H 4.43 0.01 1 383 36 36 THR HG2 H 1.28 0.01 1 384 36 36 THR C C 175.8 0.1 1 385 36 36 THR CA C 63.7 0.1 1 386 36 36 THR CB C 69.3 0.1 1 387 36 36 THR CG2 C 21.8 0.1 1 388 36 36 THR N N 115.5 0.1 1 389 37 37 TRP H H 8.39 0.01 1 390 37 37 TRP HA H 4.35 0.01 1 391 37 37 TRP HB2 H 3.37 0.01 2 392 37 37 TRP HB3 H 3.24 0.01 2 393 37 37 TRP HD1 H 7.13 0.01 1 394 37 37 TRP HE1 H 10.16 0.01 1 395 37 37 TRP HE3 H 7.45 0.01 1 396 37 37 TRP HH2 H 7.03 0.01 1 397 37 37 TRP HZ2 H 7.27 0.01 1 398 37 37 TRP HZ3 H 6.92 0.01 1 399 37 37 TRP C C 176.8 0.1 1 400 37 37 TRP CA C 60.5 0.1 1 401 37 37 TRP CB C 29.5 0.1 1 402 37 37 TRP CD1 C 127.0 0.1 1 403 37 37 TRP CE2 C 139.2 0.1 1 404 37 37 TRP CH2 C 123.7 0.1 1 405 37 37 TRP CZ2 C 114.0 0.1 1 406 37 37 TRP N N 123.0 0.1 1 407 37 37 TRP NE1 N 128.9 0.1 1 408 38 38 ASN H H 8.43 0.01 1 409 38 38 ASN HA H 4.24 0.01 1 410 38 38 ASN HB2 H 2.88 0.01 2 411 38 38 ASN HB3 H 2.77 0.01 2 412 38 38 ASN HD21 H 7.06 0.01 2 413 38 38 ASN HD22 H 7.73 0.01 2 414 38 38 ASN C C 177.7 0.1 1 415 38 38 ASN CA C 56.5 0.1 1 416 38 38 ASN CB C 37.9 0.1 1 417 38 38 ASN N N 115.1 0.1 1 418 38 38 ASN ND2 N 112.9 0.1 1 419 39 39 ARG H H 7.67 0.01 1 420 39 39 ARG HA H 4.12 0.01 1 421 39 39 ARG HB2 H 1.90 0.01 2 422 39 39 ARG HB3 H 1.90 0.01 2 423 39 39 ARG HD2 H 3.21 0.01 2 424 39 39 ARG HD3 H 3.21 0.01 2 425 39 39 ARG HG2 H 1.72 0.01 2 426 39 39 ARG HG3 H 1.62 0.01 2 427 39 39 ARG C C 178.1 0.1 1 428 39 39 ARG CA C 58.4 0.1 1 429 39 39 ARG CB C 30.2 0.1 1 430 39 39 ARG CD C 43.3 0.1 1 431 39 39 ARG CG C 27.3 0.1 1 432 39 39 ARG N N 118.5 0.1 1 433 40 40 ARG H H 7.87 0.01 1 434 40 40 ARG HA H 3.96 0.01 1 435 40 40 ARG HB2 H 1.42 0.01 2 436 40 40 ARG HB3 H 1.42 0.01 2 437 40 40 ARG HD2 H 3.04 0.01 2 438 40 40 ARG HD3 H 3.04 0.01 2 439 40 40 ARG HE H 7.21 0.01 1 440 40 40 ARG HG2 H 1.42 0.01 2 441 40 40 ARG HG3 H 1.25 0.01 2 442 40 40 ARG C C 176.2 0.1 1 443 40 40 ARG CA C 57.5 0.1 1 444 40 40 ARG CB C 30.3 0.1 1 445 40 40 ARG CD C 43.3 0.1 1 446 40 40 ARG CG C 26.9 0.1 1 447 40 40 ARG CZ C 159.7 0.1 1 448 40 40 ARG N N 119.6 0.1 1 449 40 40 ARG NE N 84.5 0.1 1 450 41 41 TYR H H 7.99 0.01 1 451 41 41 TYR HA H 3.51 0.01 1 452 41 41 TYR HB2 H 2.56 0.01 2 453 41 41 TYR HB3 H 2.37 0.01 2 454 41 41 TYR HD1 H 6.95 0.01 3 455 41 41 TYR HD2 H 6.95 0.01 3 456 41 41 TYR HE1 H 6.78 0.01 3 457 41 41 TYR HE2 H 6.78 0.01 3 458 41 41 TYR C C 176.7 0.1 1 459 41 41 TYR CA C 61.7 0.1 1 460 41 41 TYR CB C 37.7 0.1 1 461 41 41 TYR CD1 C 132.8 0.1 1 462 41 41 TYR CE1 C 118.3 0.1 1 463 41 41 TYR N N 119.6 0.1 1 464 42 42 ARG H H 7.62 0.01 1 465 42 42 ARG HA H 3.77 0.01 1 466 42 42 ARG HB2 H 1.84 0.01 2 467 42 42 ARG HB3 H 1.84 0.01 2 468 42 42 ARG HD2 H 3.20 0.01 2 469 42 42 ARG HD3 H 3.20 0.01 2 470 42 42 ARG HE H 6.95 0.01 1 471 42 42 ARG HG2 H 1.75 0.01 2 472 42 42 ARG HG3 H 1.61 0.01 2 473 42 42 ARG C C 179.2 0.1 1 474 42 42 ARG CA C 59.1 0.1 1 475 42 42 ARG CB C 29.4 0.1 1 476 42 42 ARG CD C 43.1 0.1 1 477 42 42 ARG CG C 27.6 0.1 1 478 42 42 ARG N N 116.6 0.1 1 479 43 43 GLU H H 7.68 0.01 1 480 43 43 GLU HA H 4.02 0.01 1 481 43 43 GLU HB2 H 2.07 0.01 2 482 43 43 GLU HB3 H 1.98 0.01 2 483 43 43 GLU HG2 H 2.33 0.01 2 484 43 43 GLU HG3 H 2.10 0.01 2 485 43 43 GLU C C 179.9 0.1 1 486 43 43 GLU CA C 59.0 0.1 1 487 43 43 GLU CB C 29.1 0.1 1 488 43 43 GLU CG C 36.4 0.1 1 489 43 43 GLU N N 120.4 0.1 1 490 44 44 TYR H H 8.61 0.01 1 491 44 44 TYR HA H 4.29 0.01 1 492 44 44 TYR HB2 H 3.09 0.01 2 493 44 44 TYR HB3 H 3.03 0.01 2 494 44 44 TYR HD1 H 6.75 0.01 3 495 44 44 TYR HD2 H 6.75 0.01 3 496 44 44 TYR HE1 H 6.76 0.01 3 497 44 44 TYR HE2 H 6.76 0.01 3 498 44 44 TYR C C 178.0 0.1 1 499 44 44 TYR CA C 58.9 0.1 1 500 44 44 TYR CB C 36.5 0.1 1 501 44 44 TYR CD1 C 131.1 0.1 1 502 44 44 TYR CE1 C 118.8 0.1 1 503 44 44 TYR N N 120.7 0.1 1 504 45 45 MET H H 8.10 0.01 1 505 45 45 MET HA H 4.05 0.01 1 506 45 45 MET HB2 H 2.04 0.01 2 507 45 45 MET HB3 H 1.96 0.01 2 508 45 45 MET HE H 2.00 0.01 1 509 45 45 MET HG2 H 2.34 0.01 2 510 45 45 MET HG3 H 2.25 0.01 2 511 45 45 MET C C 178.8 0.1 1 512 45 45 MET CA C 58.4 0.1 1 513 45 45 MET CB C 31.9 0.1 1 514 45 45 MET CE C 16.9 0.1 1 515 45 45 MET CG C 32.3 0.1 1 516 45 45 MET N N 118.1 0.1 1 517 46 46 GLU H H 7.58 0.01 1 518 46 46 GLU HA H 4.11 0.01 1 519 46 46 GLU HB2 H 2.10 0.01 2 520 46 46 GLU HB3 H 2.10 0.01 2 521 46 46 GLU HG2 H 2.31 0.01 2 522 46 46 GLU HG3 H 2.31 0.01 2 523 46 46 GLU C C 179.2 0.1 1 524 46 46 GLU CA C 58.7 0.1 1 525 46 46 GLU CB C 29.3 0.1 1 526 46 46 GLU CG C 36.0 0.1 1 527 46 46 GLU N N 118.1 0.1 1 528 47 47 LYS H H 8.03 0.01 1 529 47 47 LYS HA H 4.02 0.01 1 530 47 47 LYS HB2 H 1.99 0.01 2 531 47 47 LYS HB3 H 1.62 0.01 2 532 47 47 LYS HD2 H 1.70 0.01 2 533 47 47 LYS HD3 H 1.70 0.01 2 534 47 47 LYS HE2 H 2.97 0.01 2 535 47 47 LYS HE3 H 2.97 0.01 2 536 47 47 LYS HG2 H 1.54 0.01 9 537 47 47 LYS HG3 H 1.54 0.01 9 538 47 47 LYS C C 179.0 0.1 1 539 47 47 LYS CA C 59.4 0.1 1 540 47 47 LYS CB C 32.8 0.1 1 541 47 47 LYS CD C 29.6 0.1 1 542 47 47 LYS CE C 41.8 0.1 1 543 47 47 LYS CG C 25.7 0.1 1 544 47 47 LYS N N 120.3 0.1 1 545 48 48 ILE H H 7.93 0.01 1 546 48 48 ILE HA H 3.77 0.01 1 547 48 48 ILE HB H 2.03 0.01 1 548 48 48 ILE HD1 H 0.87 0.01 1 549 48 48 ILE HG12 H 1.63 0.01 2 550 48 48 ILE HG13 H 1.33 0.01 2 551 48 48 ILE HG2 H 0.88 0.01 1 552 48 48 ILE C C 177.1 0.1 1 553 48 48 ILE CA C 63.5 0.1 1 554 48 48 ILE CB C 37.3 0.1 1 555 48 48 ILE CD1 C 13.5 0.1 1 556 48 48 ILE CG1 C 28.5 0.1 1 557 48 48 ILE CG2 C 18.1 0.1 1 558 48 48 ILE N N 116.1 0.1 1 559 49 49 LYS H H 7.60 0.01 1 560 49 49 LYS HA H 4.13 0.01 1 561 49 49 LYS HB2 H 1.95 0.01 2 562 49 49 LYS HB3 H 1.95 0.01 2 563 49 49 LYS HD2 H 1.70 0.01 2 564 49 49 LYS HD3 H 1.70 0.01 2 565 49 49 LYS HE2 H 2.95 0.01 2 566 49 49 LYS HE3 H 2.95 0.01 2 567 49 49 LYS HG2 H 1.45 0.01 2 568 49 49 LYS HG3 H 1.45 0.01 2 569 49 49 LYS C C 178.6 0.1 1 570 49 49 LYS CA C 58.8 0.1 1 571 49 49 LYS CB C 33.3 0.1 1 572 49 49 LYS CD C 29.1 0.1 1 573 49 49 LYS CE C 41.8 0.1 1 574 49 49 LYS CG C 25.2 0.1 1 575 49 49 LYS N N 118.5 0.1 1 576 50 50 THR H H 7.85 0.01 1 577 50 50 THR HA H 4.48 0.01 1 578 50 50 THR HB H 4.41 0.01 1 579 50 50 THR HG2 H 1.26 0.01 1 580 50 50 THR C C 176.1 0.1 1 581 50 50 THR CA C 62.0 0.1 1 582 50 50 THR CB C 70.7 0.1 1 583 50 50 THR CG2 C 21.5 0.1 1 584 50 50 THR N N 106.4 0.1 1 585 51 51 GLY H H 8.04 0.01 1 586 51 51 GLY HA2 H 3.96 0.01 2 587 51 51 GLY HA3 H 4.17 0.01 2 588 51 51 GLY C C 173.8 0.1 1 589 51 51 GLY CA C 45.5 0.1 1 590 51 51 GLY N N 111.0 0.1 1 591 52 52 SER H H 8.82 0.01 1 592 52 52 SER HA H 4.63 0.01 1 593 52 52 SER HB2 H 4.27 0.01 2 594 52 52 SER HB3 H 4.10 0.01 2 595 52 52 SER C C 176.1 0.1 1 596 52 52 SER CA C 56.9 0.1 1 597 52 52 SER CB C 65.3 0.1 1 598 52 52 SER N N 115.5 0.1 1 599 53 53 VAL H H 9.04 0.01 1 600 53 53 VAL HA H 3.70 0.01 1 601 53 53 VAL HB H 1.87 0.01 1 602 53 53 VAL HG1 H 0.48 0.01 2 603 53 53 VAL HG2 H 0.64 0.01 2 604 53 53 VAL C C 175.6 0.1 1 605 53 53 VAL CA C 65.3 0.1 1 606 53 53 VAL CB C 30.9 0.1 1 607 53 53 VAL CG1 C 20.2 0.1 1 608 53 53 VAL CG2 C 20.7 0.1 1 609 53 53 VAL N N 120.6 0.1 1 610 54 54 PHE H H 6.82 0.01 1 611 54 54 PHE HA H 4.15 0.01 1 612 54 54 PHE HB2 H 3.31 0.01 2 613 54 54 PHE HB3 H 2.78 0.01 2 614 54 54 PHE HD1 H 7.13 0.01 3 615 54 54 PHE HD2 H 7.13 0.01 3 616 54 54 PHE HE1 H 7.53 0.01 3 617 54 54 PHE HE2 H 7.53 0.01 3 618 54 54 PHE HZ H 7.36 0.01 1 619 54 54 PHE C C 178.0 0.1 1 620 54 54 PHE CA C 59.6 0.1 1 621 54 54 PHE CB C 38.1 0.1 1 622 54 54 PHE CD1 C 130.9 0.1 1 623 54 54 PHE CE1 C 132.2 0.1 1 624 54 54 PHE N N 118.6 0.1 1 625 55 55 GLU H H 7.39 0.01 1 626 55 55 GLU HA H 4.21 0.01 1 627 55 55 GLU HB2 H 2.34 0.01 2 628 55 55 GLU HB3 H 2.34 0.01 2 629 55 55 GLU HG2 H 2.50 0.01 2 630 55 55 GLU HG3 H 2.50 0.01 2 631 55 55 GLU C C 179.0 0.1 1 632 55 55 GLU CA C 59.1 0.1 1 633 55 55 GLU CB C 30.0 0.1 1 634 55 55 GLU CG C 35.6 0.1 1 635 55 55 GLU N N 118.9 0.1 1 636 56 56 ILE H H 8.32 0.01 1 637 56 56 ILE HA H 3.42 0.01 1 638 56 56 ILE HB H 1.78 0.01 1 639 56 56 ILE HD1 H 0.77 0.01 1 640 56 56 ILE HG12 H 1.68 0.01 2 641 56 56 ILE HG13 H 1.00 0.01 2 642 56 56 ILE HG2 H 0.93 0.01 1 643 56 56 ILE C C 177.3 0.1 1 644 56 56 ILE CA C 65.2 0.1 1 645 56 56 ILE CB C 37.6 0.1 1 646 56 56 ILE CD1 C 13.4 0.1 1 647 56 56 ILE CG1 C 29.6 0.1 1 648 56 56 ILE CG2 C 19.2 0.1 1 649 56 56 ILE N N 119.5 0.1 1 650 57 57 ALA H H 8.10 0.01 1 651 57 57 ALA HA H 3.94 0.01 1 652 57 57 ALA HB H 1.57 0.01 1 653 57 57 ALA C C 177.9 0.1 1 654 57 57 ALA CA C 55.5 0.1 1 655 57 57 ALA CB C 18.3 0.1 1 656 57 57 ALA N N 121.0 0.1 1 657 58 58 GLU H H 7.38 0.01 1 658 58 58 GLU HA H 3.61 0.01 1 659 58 58 GLU HB2 H 2.25 0.01 2 660 58 58 GLU HB3 H 2.12 0.01 2 661 58 58 GLU HG2 H 2.65 0.01 2 662 58 58 GLU HG3 H 2.14 0.01 2 663 58 58 GLU C C 177.2 0.1 1 664 58 58 GLU CA C 60.2 0.1 1 665 58 58 GLU CB C 29.9 0.1 1 666 58 58 GLU CG C 37.0 0.1 1 667 58 58 GLU N N 117.0 0.1 1 668 59 59 VAL H H 7.43 0.01 1 669 59 59 VAL HA H 3.21 0.01 1 670 59 59 VAL HB H 2.05 0.01 1 671 59 59 VAL HG1 H 0.69 0.01 2 672 59 59 VAL HG2 H 0.83 0.01 2 673 59 59 VAL C C 177.0 0.1 1 674 59 59 VAL CA C 66.5 0.1 1 675 59 59 VAL CB C 31.4 0.1 1 676 59 59 VAL CG1 C 21.3 0.1 1 677 59 59 VAL CG2 C 22.7 0.1 1 678 59 59 VAL N N 117.4 0.1 1 679 60 60 LEU H H 8.07 0.01 1 680 60 60 LEU HA H 3.61 0.01 1 681 60 60 LEU HB2 H 1.80 0.01 2 682 60 60 LEU HB3 H 1.34 0.01 2 683 60 60 LEU HD1 H 0.76 0.01 2 684 60 60 LEU HD2 H 0.91 0.01 2 685 60 60 LEU HG H 1.50 0.01 1 686 60 60 LEU C C 177.0 0.1 1 687 60 60 LEU CA C 58.3 0.1 1 688 60 60 LEU CB C 42.2 0.1 1 689 60 60 LEU CD1 C 25.8 0.1 1 690 60 60 LEU CD2 C 27.5 0.1 1 691 60 60 LEU N N 117.8 0.1 1 692 61 61 ARG H H 8.17 0.01 1 693 61 61 ARG HA H 4.15 0.01 1 694 61 61 ARG HB2 H 2.25 0.01 2 695 61 61 ARG HB3 H 2.13 0.01 2 696 61 61 ARG HD2 H 3.77 0.01 2 697 61 61 ARG HD3 H 3.48 0.01 2 698 61 61 ARG HE H 7.00 0.01 1 699 61 61 ARG HG2 H 2.48 0.01 2 700 61 61 ARG HG3 H 1.60 0.01 2 701 61 61 ARG C C 177.9 0.1 1 702 61 61 ARG CA C 59.1 0.1 1 703 61 61 ARG CB C 29.7 0.1 1 704 61 61 ARG CD C 43.2 0.1 1 705 61 61 ARG CG C 25.3 0.1 1 706 61 61 ARG CZ C 160.1 0.1 1 707 61 61 ARG N N 116.5 0.1 1 708 61 61 ARG NE N 84.2 0.1 1 709 62 62 ASP H H 8.53 0.01 1 710 62 62 ASP HA H 4.31 0.01 1 711 62 62 ASP HB2 H 2.98 0.01 2 712 62 62 ASP HB3 H 2.72 0.01 2 713 62 62 ASP C C 178.7 0.1 1 714 62 62 ASP CA C 57.9 0.1 1 715 62 62 ASP CB C 39.4 0.1 1 716 62 62 ASP N N 119.6 0.1 1 717 63 63 LEU H H 8.24 0.01 1 718 63 63 LEU HA H 3.81 0.01 1 719 63 63 LEU HB2 H 1.79 0.01 2 720 63 63 LEU HB3 H 1.12 0.01 2 721 63 63 LEU HD1 H 0.78 0.01 2 722 63 63 LEU HD2 H 0.68 0.01 2 723 63 63 LEU HG H 1.65 0.01 1 724 63 63 LEU C C 179.5 0.1 1 725 63 63 LEU CA C 58.4 0.1 1 726 63 63 LEU CB C 42.2 0.1 1 727 63 63 LEU CD1 C 23.8 0.1 1 728 63 63 LEU CD2 C 26.0 0.1 1 729 63 63 LEU CG C 27.5 0.1 1 730 63 63 LEU N N 119.7 0.1 1 731 64 64 TYR H H 7.96 0.01 1 732 64 64 TYR HA H 4.18 0.01 1 733 64 64 TYR HB2 H 2.64 0.01 2 734 64 64 TYR HB3 H 2.41 0.01 2 735 64 64 TYR HD1 H 6.32 0.01 3 736 64 64 TYR HD2 H 6.32 0.01 3 737 64 64 TYR HE1 H 6.36 0.01 3 738 64 64 TYR HE2 H 6.36 0.01 3 739 64 64 TYR C C 180.2 0.1 1 740 64 64 TYR CA C 62.0 0.1 1 741 64 64 TYR CB C 37.9 0.1 1 742 64 64 TYR CD1 C 131.9 0.1 1 743 64 64 TYR CE1 C 117.3 0.1 1 744 64 64 TYR N N 118.1 0.1 1 745 65 65 LEU H H 8.72 0.01 1 746 65 65 LEU HA H 4.28 0.01 1 747 65 65 LEU HB2 H 2.04 0.01 2 748 65 65 LEU HB3 H 1.56 0.01 2 749 65 65 LEU HD1 H 1.08 0.01 2 750 65 65 LEU HD2 H 1.10 0.01 2 751 65 65 LEU HG H 2.21 0.01 1 752 65 65 LEU C C 180.2 0.1 1 753 65 65 LEU CA C 57.7 0.1 1 754 65 65 LEU CB C 41.7 0.1 1 755 65 65 LEU CD1 C 26.0 0.1 1 756 65 65 LEU CD2 C 22.5 0.1 1 757 65 65 LEU CG C 27.0 0.1 1 758 65 65 LEU N N 119.7 0.1 1 759 66 66 LEU H H 8.45 0.01 1 760 66 66 LEU HA H 4.16 0.01 1 761 66 66 LEU HB2 H 1.63 0.01 2 762 66 66 LEU HB3 H 1.51 0.01 2 763 66 66 LEU HD1 H 0.54 0.01 2 764 66 66 LEU HD2 H 0.69 0.01 2 765 66 66 LEU HG H 1.53 0.01 1 766 66 66 LEU C C 178.3 0.1 1 767 66 66 LEU CA C 57.0 0.1 1 768 66 66 LEU CB C 42.5 0.1 1 769 66 66 LEU CD1 C 24.1 0.1 1 770 66 66 LEU CD2 C 24.5 0.1 1 771 66 66 LEU CG C 26.7 0.1 1 772 66 66 LEU N N 120.5 0.1 1 773 67 67 LYS H H 7.91 0.01 1 774 67 67 LYS HA H 4.34 0.01 1 775 67 67 LYS HB2 H 1.84 0.01 2 776 67 67 LYS HB3 H 1.84 0.01 2 777 67 67 LYS HD2 H 1.49 0.01 2 778 67 67 LYS HD3 H 1.49 0.01 2 779 67 67 LYS HE2 H 2.81 0.01 2 780 67 67 LYS HE3 H 2.81 0.01 2 781 67 67 LYS HG2 H 1.29 0.01 2 782 67 67 LYS HG3 H 1.29 0.01 2 783 67 67 LYS C C 177.5 0.1 1 784 67 67 LYS CA C 56.8 0.1 1 785 67 67 LYS CB C 33.2 0.1 1 786 67 67 LYS CD C 28.9 0.1 1 787 67 67 LYS CE C 41.6 0.1 1 788 67 67 LYS CG C 24.5 0.1 1 789 67 67 LYS N N 117.7 0.1 1 790 68 68 GLY H H 7.99 0.01 1 791 68 68 GLY HA2 H 4.00 0.01 2 792 68 68 GLY HA3 H 4.00 0.01 2 793 68 68 GLY C C 173.3 0.1 1 794 68 68 GLY CA C 46.1 0.1 1 795 68 68 GLY N N 107.0 0.1 1 796 69 69 ASP H H 8.13 0.01 1 797 69 69 ASP HA H 4.74 0.01 1 798 69 69 ASP HB2 H 2.75 0.01 2 799 69 69 ASP HB3 H 2.63 0.01 2 800 69 69 ASP C C 176.4 0.1 1 801 69 69 ASP CA C 54.2 0.1 1 802 69 69 ASP CB C 42.5 0.1 1 803 69 69 ASP N N 118.3 0.1 1 804 70 70 LYS H H 8.12 0.01 1 805 70 70 LYS HA H 4.46 0.01 1 806 70 70 LYS HB2 H 1.78 0.01 2 807 70 70 LYS HB3 H 1.78 0.01 2 808 70 70 LYS HD2 H 1.64 0.01 2 809 70 70 LYS HD3 H 1.64 0.01 2 810 70 70 LYS HE2 H 2.99 0.01 2 811 70 70 LYS HE3 H 2.99 0.01 2 812 70 70 LYS HG2 H 1.41 0.01 2 813 70 70 LYS HG3 H 1.34 0.01 2 814 70 70 LYS C C 175.2 0.1 1 815 70 70 LYS CA C 55.7 0.1 1 816 70 70 LYS CB C 34.0 0.1 1 817 70 70 LYS CD C 28.9 0.1 1 818 70 70 LYS CE C 41.8 0.1 1 819 70 70 LYS CG C 24.0 0.1 1 820 70 70 LYS N N 119.1 0.1 1 821 71 71 ASP H H 8.23 0.01 1 822 71 71 ASP HA H 4.66 0.01 1 823 71 71 ASP HB2 H 2.71 0.01 2 824 71 71 ASP HB3 H 2.51 0.01 2 825 71 71 ASP C C 176.0 0.1 1 826 71 71 ASP CA C 54.0 0.1 1 827 71 71 ASP CB C 40.8 0.1 1 828 71 71 ASP N N 119.4 0.1 1 829 72 72 LEU H H 8.04 0.01 1 830 72 72 LEU HA H 4.48 0.01 1 831 72 72 LEU HB2 H 1.63 0.01 2 832 72 72 LEU HB3 H 1.61 0.01 2 833 72 72 LEU HD1 H 0.71 0.01 2 834 72 72 LEU HD2 H 0.73 0.01 2 835 72 72 LEU HG H 1.53 0.01 1 836 72 72 LEU C C 178.2 0.1 1 837 72 72 LEU CA C 54.3 0.1 1 838 72 72 LEU CB C 43.0 0.1 1 839 72 72 LEU CD1 C 22.4 0.1 1 840 72 72 LEU CD2 C 26.5 0.1 1 841 72 72 LEU N N 121.9 0.1 1 842 73 73 SER H H 9.35 0.01 1 843 73 73 SER HA H 4.50 0.01 1 844 73 73 SER HB2 H 4.33 0.01 2 845 73 73 SER HB3 H 3.97 0.01 2 846 73 73 SER C C 174.6 0.1 1 847 73 73 SER CA C 57.2 0.1 1 848 73 73 SER CB C 65.2 0.1 1 849 73 73 SER N N 120.3 0.1 1 850 74 74 PHE H H 9.03 0.01 1 851 74 74 PHE HA H 4.21 0.01 1 852 74 74 PHE HB2 H 3.28 0.01 2 853 74 74 PHE HB3 H 3.09 0.01 2 854 74 74 PHE HD1 H 7.29 0.01 3 855 74 74 PHE HD2 H 7.29 0.01 3 856 74 74 PHE HE1 H 7.38 0.01 3 857 74 74 PHE HE2 H 7.38 0.01 3 858 74 74 PHE HZ H 7.35 0.01 1 859 74 74 PHE C C 178.5 0.1 1 860 74 74 PHE CA C 62.0 0.1 1 861 74 74 PHE CB C 38.9 0.1 1 862 74 74 PHE CD1 C 131.9 0.1 1 863 74 74 PHE CE1 C 131.5 0.1 1 864 74 74 PHE N N 121.4 0.1 1 865 75 75 GLY H H 8.94 0.01 1 866 75 75 GLY HA2 H 3.76 0.01 2 867 75 75 GLY HA3 H 3.96 0.01 2 868 75 75 GLY C C 177.4 0.1 1 869 75 75 GLY CA C 46.9 0.1 1 870 75 75 GLY N N 106.9 0.1 1 871 76 76 GLU H H 7.78 0.01 1 872 76 76 GLU HA H 4.02 0.01 1 873 76 76 GLU HB2 H 2.16 0.01 2 874 76 76 GLU HB3 H 2.33 0.01 2 875 76 76 GLU HG2 H 2.33 0.01 9 876 76 76 GLU HG3 H 2.33 0.01 9 877 76 76 GLU C C 178.0 0.1 1 878 76 76 GLU CA C 59.3 0.1 1 879 76 76 GLU CB C 30.5 0.1 1 880 76 76 GLU N N 123.2 0.1 1 881 77 77 ARG H H 8.69 0.01 1 882 77 77 ARG HA H 3.81 0.01 1 883 77 77 ARG HB2 H 1.79 0.01 2 884 77 77 ARG HB3 H 1.89 0.01 2 885 77 77 ARG HD2 H 3.26 0.01 2 886 77 77 ARG HD3 H 3.14 0.01 2 887 77 77 ARG HE H 7.28 0.01 1 888 77 77 ARG HG2 H 1.64 0.01 2 889 77 77 ARG HG3 H 1.64 0.01 2 890 77 77 ARG C C 178.1 0.1 1 891 77 77 ARG CA C 59.1 0.1 1 892 77 77 ARG CB C 29.3 0.1 1 893 77 77 ARG CD C 43.0 0.1 1 894 77 77 ARG CG C 27.5 0.1 1 895 77 77 ARG N N 119.7 0.1 1 896 77 77 ARG NE N 84.2 0.1 1 897 78 78 LYS H H 7.91 0.01 1 898 78 78 LYS HA H 4.09 0.01 1 899 78 78 LYS HB2 H 1.84 0.01 2 900 78 78 LYS HB3 H 1.72 0.01 2 901 78 78 LYS HD2 H 1.64 0.01 2 902 78 78 LYS HD3 H 1.64 0.01 2 903 78 78 LYS HE2 H 2.92 0.01 2 904 78 78 LYS HE3 H 2.86 0.01 2 905 78 78 LYS HG2 H 1.36 0.01 2 906 78 78 LYS HG3 H 1.30 0.01 2 907 78 78 LYS C C 179.8 0.1 1 908 78 78 LYS CA C 58.9 0.1 1 909 78 78 LYS CB C 31.6 0.1 1 910 78 78 LYS CD C 28.8 0.1 1 911 78 78 LYS CE C 41.7 0.1 1 912 78 78 LYS CG C 24.4 0.1 1 913 78 78 LYS N N 119.1 0.1 1 914 79 79 MET H H 7.86 0.01 1 915 79 79 MET HA H 3.93 0.01 1 916 79 79 MET HB2 H 2.15 0.01 2 917 79 79 MET HB3 H 2.15 0.01 2 918 79 79 MET HE H 1.89 0.01 1 919 79 79 MET HG2 H 2.30 0.01 2 920 79 79 MET HG3 H 2.49 0.01 2 921 79 79 MET C C 177.2 0.1 1 922 79 79 MET CA C 59.6 0.1 1 923 79 79 MET CB C 33.3 0.1 1 924 79 79 MET CE C 17.7 0.1 1 925 79 79 MET CG C 32.0 0.1 1 926 79 79 MET N N 121.1 0.1 1 927 80 80 LEU H H 8.26 0.01 1 928 80 80 LEU HA H 3.65 0.01 1 929 80 80 LEU HB2 H 1.41 0.01 2 930 80 80 LEU HB3 H 1.86 0.01 2 931 80 80 LEU HD1 H 0.31 0.01 2 932 80 80 LEU HD2 H 0.59 0.01 2 933 80 80 LEU HG H 1.24 0.01 1 934 80 80 LEU C C 178.1 0.1 1 935 80 80 LEU CA C 59.0 0.1 1 936 80 80 LEU CB C 41.9 0.1 1 937 80 80 LEU CD1 C 24.2 0.1 1 938 80 80 LEU CD2 C 25.0 0.1 1 939 80 80 LEU CG C 27.3 0.1 1 940 80 80 LEU N N 121.4 0.1 1 941 81 81 ASP H H 8.47 0.01 1 942 81 81 ASP HA H 4.29 0.01 1 943 81 81 ASP HB2 H 2.74 0.01 2 944 81 81 ASP HB3 H 2.66 0.01 2 945 81 81 ASP C C 179.7 0.1 1 946 81 81 ASP CA C 57.6 0.1 1 947 81 81 ASP CB C 40.3 0.1 1 948 81 81 ASP N N 118.6 0.1 1 949 82 82 THR H H 8.22 0.01 1 950 82 82 THR HA H 3.92 0.01 1 951 82 82 THR HB H 4.25 0.01 1 952 82 82 THR HG2 H 1.22 0.01 1 953 82 82 THR C C 175.7 0.1 1 954 82 82 THR CA C 66.9 0.1 1 955 82 82 THR CB C 68.7 0.1 1 956 82 82 THR CG2 C 21.3 0.1 1 957 82 82 THR N N 118.1 0.1 1 958 83 83 ALA H H 8.59 0.01 1 959 83 83 ALA HA H 3.88 0.01 1 960 83 83 ALA HB H 1.37 0.01 1 961 83 83 ALA C C 178.4 0.1 1 962 83 83 ALA CA C 55.5 0.1 1 963 83 83 ALA CB C 18.1 0.1 1 964 83 83 ALA N N 123.7 0.1 1 965 84 84 ARG H H 8.83 0.01 1 966 84 84 ARG HA H 3.69 0.01 1 967 84 84 ARG HB2 H 1.93 0.01 2 968 84 84 ARG HB3 H 1.84 0.01 2 969 84 84 ARG HD2 H 3.16 0.01 2 970 84 84 ARG HD3 H 3.39 0.01 2 971 84 84 ARG HE H 7.56 0.01 1 972 84 84 ARG HG2 H 1.58 0.01 2 973 84 84 ARG HG3 H 1.58 0.01 2 974 84 84 ARG C C 177.6 0.1 1 975 84 84 ARG CA C 60.3 0.1 1 976 84 84 ARG CB C 30.7 0.1 1 977 84 84 ARG CD C 43.0 0.1 1 978 84 84 ARG CG C 28.6 0.1 1 979 84 84 ARG CZ C 160.0 0.1 1 980 84 84 ARG N N 116.1 0.1 1 981 84 84 ARG NE N 83.6 0.1 1 982 85 85 SER H H 7.94 0.01 1 983 85 85 SER HA H 4.13 0.01 1 984 85 85 SER HB2 H 4.04 0.01 2 985 85 85 SER HB3 H 4.00 0.01 2 986 85 85 SER C C 177.3 0.1 1 987 85 85 SER CA C 62.2 0.1 1 988 85 85 SER CB C 62.9 0.1 1 989 85 85 SER N N 113.1 0.1 1 990 86 86 LEU H H 7.93 0.01 1 991 86 86 LEU HA H 4.17 0.01 1 992 86 86 LEU HB2 H 1.92 0.01 2 993 86 86 LEU HB3 H 1.56 0.01 2 994 86 86 LEU HD1 H 0.90 0.01 2 995 86 86 LEU HD2 H 0.90 0.01 2 996 86 86 LEU HG H 1.91 0.01 1 997 86 86 LEU C C 179.3 0.1 1 998 86 86 LEU CA C 57.9 0.1 1 999 86 86 LEU CB C 42.4 0.1 1 1000 86 86 LEU CD1 C 22.9 0.1 1 1001 86 86 LEU CD2 C 26.0 0.1 1 1002 86 86 LEU CG C 27.0 0.1 1 1003 86 86 LEU N N 121.4 0.1 1 1004 87 87 LEU H H 8.20 0.01 1 1005 87 87 LEU HA H 3.94 0.01 1 1006 87 87 LEU HB2 H 1.71 0.01 2 1007 87 87 LEU HB3 H 1.61 0.01 2 1008 87 87 LEU HD1 H 0.86 0.01 2 1009 87 87 LEU HD2 H 0.86 0.01 2 1010 87 87 LEU HG H 1.70 0.01 1 1011 87 87 LEU C C 178.9 0.1 1 1012 87 87 LEU CA C 58.3 0.1 1 1013 87 87 LEU CB C 42.1 0.1 1 1014 87 87 LEU CD1 C 23.3 0.1 1 1015 87 87 LEU CD2 C 25.5 0.1 1 1016 87 87 LEU CG C 26.6 0.1 1 1017 87 87 LEU N N 119.2 0.1 1 1018 88 88 ILE H H 8.82 0.01 1 1019 88 88 ILE HA H 3.61 0.01 1 1020 88 88 ILE HB H 1.94 0.01 1 1021 88 88 ILE HD1 H 0.85 0.01 1 1022 88 88 ILE HG12 H 1.84 0.01 2 1023 88 88 ILE HG13 H 1.84 0.01 2 1024 88 88 ILE HG2 H 1.00 0.01 1 1025 88 88 ILE C C 178.6 0.1 1 1026 88 88 ILE CA C 66.3 0.1 1 1027 88 88 ILE CB C 37.7 0.1 1 1028 88 88 ILE CD1 C 14.3 0.1 1 1029 88 88 ILE CG1 C 30.3 0.1 1 1030 88 88 ILE CG2 C 17.6 0.1 1 1031 88 88 ILE N N 118.0 0.1 1 1032 89 89 LYS H H 7.68 0.01 1 1033 89 89 LYS HA H 4.03 0.01 1 1034 89 89 LYS HB2 H 2.03 0.01 2 1035 89 89 LYS HB3 H 2.03 0.01 2 1036 89 89 LYS HD2 H 1.73 0.01 2 1037 89 89 LYS HD3 H 1.73 0.01 2 1038 89 89 LYS HE2 H 2.99 0.01 2 1039 89 89 LYS HE3 H 2.99 0.01 2 1040 89 89 LYS HG2 H 1.53 0.01 2 1041 89 89 LYS HG3 H 1.49 0.01 2 1042 89 89 LYS C C 178.4 0.1 1 1043 89 89 LYS CA C 59.6 0.1 1 1044 89 89 LYS CB C 32.0 0.1 1 1045 89 89 LYS CD C 28.9 0.1 1 1046 89 89 LYS CE C 41.9 0.1 1 1047 89 89 LYS CG C 24.6 0.1 1 1048 89 89 LYS N N 120.4 0.1 1 1049 90 90 GLU H H 8.03 0.01 1 1050 90 90 GLU HA H 4.19 0.01 1 1051 90 90 GLU HB2 H 2.09 0.01 2 1052 90 90 GLU HB3 H 1.97 0.01 2 1053 90 90 GLU C C 180.5 0.1 1 1054 90 90 GLU CA C 59.3 0.1 1 1055 90 90 GLU CB C 29.6 0.1 1 1056 90 90 GLU N N 115.9 0.1 1 1057 91 91 LEU H H 8.82 0.01 1 1058 91 91 LEU HA H 4.16 0.01 1 1059 91 91 LEU HB2 H 2.10 0.01 2 1060 91 91 LEU HB3 H 1.42 0.01 2 1061 91 91 LEU HD1 H 0.90 0.01 2 1062 91 91 LEU HD2 H 0.75 0.01 2 1063 91 91 LEU HG H 1.91 0.01 1 1064 91 91 LEU C C 178.5 0.1 1 1065 91 91 LEU CA C 57.9 0.1 1 1066 91 91 LEU CB C 41.9 0.1 1 1067 91 91 LEU CD1 C 23.0 0.1 1 1068 91 91 LEU CD2 C 24.6 0.1 1 1069 91 91 LEU CG C 27.4 0.1 1 1070 91 91 LEU N N 117.2 0.1 1 1071 92 92 SER H H 8.22 0.01 1 1072 92 92 SER HA H 4.40 0.01 1 1073 92 92 SER HB2 H 4.14 0.01 2 1074 92 92 SER HB3 H 3.91 0.01 2 1075 92 92 SER HG H 5.15 0.01 1 1076 92 92 SER C C 177.4 0.1 1 1077 92 92 SER CA C 61.6 0.1 1 1078 92 92 SER CB C 62.2 0.1 1 1079 92 92 SER N N 115.3 0.1 1 1080 93 93 LEU H H 7.58 0.01 1 1081 93 93 LEU HA H 4.34 0.01 1 1082 93 93 LEU HB2 H 1.97 0.01 2 1083 93 93 LEU HB3 H 1.55 0.01 2 1084 93 93 LEU HD1 H 0.92 0.01 2 1085 93 93 LEU HD2 H 0.92 0.01 2 1086 93 93 LEU HG H 1.91 0.01 1 1087 93 93 LEU C C 180.2 0.1 1 1088 93 93 LEU CA C 57.5 0.1 1 1089 93 93 LEU CB C 42.2 0.1 1 1090 93 93 LEU CD1 C 23.1 0.1 1 1091 93 93 LEU CD2 C 25.6 0.1 1 1092 93 93 LEU CG C 26.9 0.1 1 1093 93 93 LEU N N 121.9 0.1 1 1094 94 94 ALA H H 7.85 0.01 1 1095 94 94 ALA HA H 4.16 0.01 1 1096 94 94 ALA HB H 1.45 0.01 1 1097 94 94 ALA C C 179.6 0.1 1 1098 94 94 ALA CA C 54.7 0.1 1 1099 94 94 ALA CB C 20.1 0.1 1 1100 94 94 ALA N N 120.8 0.1 1 1101 95 95 LYS H H 8.18 0.01 1 1102 95 95 LYS HA H 4.23 0.01 1 1103 95 95 LYS HB2 H 1.97 0.01 2 1104 95 95 LYS HB3 H 1.97 0.01 2 1105 95 95 LYS HD2 H 1.60 0.01 2 1106 95 95 LYS HD3 H 1.60 0.01 2 1107 95 95 LYS HG2 H 1.45 0.01 2 1108 95 95 LYS HG3 H 1.45 0.01 2 1109 95 95 LYS C C 175.8 0.1 1 1110 95 95 LYS CA C 56.7 0.1 1 1111 95 95 LYS CB C 32.6 0.1 1 1112 95 95 LYS CD C 29.4 0.1 1 1113 95 95 LYS CE C 41.8 0.1 1 1114 95 95 LYS CG C 25.3 0.1 1 1115 95 95 LYS N N 114.6 0.1 1 1116 96 96 ASP H H 7.84 0.01 1 1117 96 96 ASP HA H 4.42 0.01 1 1118 96 96 ASP HB2 H 3.21 0.01 2 1119 96 96 ASP HB3 H 2.38 0.01 2 1120 96 96 ASP C C 174.3 0.1 1 1121 96 96 ASP CA C 54.6 0.1 1 1122 96 96 ASP CB C 39.4 0.1 1 1123 96 96 ASP N N 120.9 0.1 1 1124 97 97 CYS H H 8.59 0.01 1 1125 97 97 CYS HA H 5.22 0.01 1 1126 97 97 CYS HB2 H 3.41 0.01 2 1127 97 97 CYS HB3 H 2.42 0.01 2 1128 97 97 CYS C C 172.9 0.1 1 1129 97 97 CYS CA C 54.8 0.1 1 1130 97 97 CYS CB C 32.1 0.1 1 1131 97 97 CYS N N 114.3 0.1 1 1132 98 98 SER H H 8.51 0.01 1 1133 98 98 SER HA H 4.55 0.01 1 1134 98 98 SER HB2 H 4.32 0.01 2 1135 98 98 SER HB3 H 4.04 0.01 2 1136 98 98 SER C C 176.5 0.1 1 1137 98 98 SER CA C 57.6 0.1 1 1138 98 98 SER CB C 64.8 0.1 1 1139 98 98 SER N N 114.6 0.1 1 1140 99 99 GLU H H 9.24 0.01 1 1141 99 99 GLU HA H 3.85 0.01 1 1142 99 99 GLU HB2 H 2.05 0.01 2 1143 99 99 GLU HB3 H 1.99 0.01 2 1144 99 99 GLU HG2 H 2.56 0.01 2 1145 99 99 GLU HG3 H 2.23 0.01 2 1146 99 99 GLU C C 178.7 0.1 1 1147 99 99 GLU CA C 60.8 0.1 1 1148 99 99 GLU CB C 29.0 0.1 1 1149 99 99 GLU CG C 37.7 0.1 1 1150 99 99 GLU N N 122.8 0.1 1 1151 100 100 ASP H H 8.34 0.01 1 1152 100 100 ASP HA H 4.34 0.01 1 1153 100 100 ASP HB2 H 2.65 0.01 2 1154 100 100 ASP HB3 H 2.65 0.01 2 1155 100 100 ASP C C 178.7 0.1 1 1156 100 100 ASP CA C 56.9 0.1 1 1157 100 100 ASP CB C 40.3 0.1 1 1158 100 100 ASP N N 116.7 0.1 1 1159 101 101 GLU H H 7.80 0.01 1 1160 101 101 GLU HA H 4.08 0.01 1 1161 101 101 GLU HB2 H 2.22 0.01 2 1162 101 101 GLU HB3 H 2.22 0.01 2 1163 101 101 GLU HG2 H 2.23 0.01 2 1164 101 101 GLU HG3 H 2.33 0.01 2 1165 101 101 GLU C C 178.6 0.1 1 1166 101 101 GLU CA C 59.3 0.1 1 1167 101 101 GLU CB C 33.1 0.1 1 1168 101 101 GLU CG C 36.6 0.1 1 1169 101 101 GLU N N 121.3 0.1 1 1170 102 102 ILE H H 7.20 0.01 1 1171 102 102 ILE HA H 3.91 0.01 1 1172 102 102 ILE HB H 2.39 0.01 1 1173 102 102 ILE HD1 H 0.67 0.01 1 1174 102 102 ILE HG12 H 1.39 0.01 2 1175 102 102 ILE HG13 H 1.74 0.01 2 1176 102 102 ILE HG2 H 1.03 0.01 1 1177 102 102 ILE C C 178.9 0.1 1 1178 102 102 ILE CA C 61.4 0.1 1 1179 102 102 ILE CB C 34.3 0.1 1 1180 102 102 ILE CD1 C 9.4 0.1 1 1181 102 102 ILE CG1 C 26.7 0.1 1 1182 102 102 ILE CG2 C 19.5 0.1 1 1183 102 102 ILE N N 117.1 0.1 1 1184 103 103 GLU H H 8.52 0.01 1 1185 103 103 GLU HA H 3.84 0.01 1 1186 103 103 GLU HB2 H 2.21 0.01 2 1187 103 103 GLU HB3 H 2.14 0.01 2 1188 103 103 GLU HG2 H 2.39 0.01 2 1189 103 103 GLU HG3 H 2.17 0.01 2 1190 103 103 GLU C C 179.5 0.1 1 1191 103 103 GLU CA C 60.9 0.1 1 1192 103 103 GLU CB C 29.3 0.1 1 1193 103 103 GLU CG C 37.0 0.1 1 1194 103 103 GLU N N 119.9 0.1 1 1195 104 104 SER H H 8.16 0.01 1 1196 104 104 SER HA H 4.29 0.01 1 1197 104 104 SER HB2 H 3.87 0.01 2 1198 104 104 SER HB3 H 3.87 0.01 2 1199 104 104 SER C C 177.0 0.1 1 1200 104 104 SER CA C 62.0 0.1 1 1201 104 104 SER CB C 62.5 0.1 1 1202 104 104 SER N N 114.9 0.1 1 1203 105 105 ASP H H 8.05 0.01 1 1204 105 105 ASP HA H 4.45 0.01 1 1205 105 105 ASP HB2 H 3.29 0.01 2 1206 105 105 ASP HB3 H 2.61 0.01 2 1207 105 105 ASP C C 179.2 0.1 1 1208 105 105 ASP CA C 57.7 0.1 1 1209 105 105 ASP CB C 40.1 0.1 1 1210 105 105 ASP N N 123.3 0.1 1 1211 106 106 LEU H H 8.41 0.01 1 1212 106 106 LEU HA H 3.97 0.01 1 1213 106 106 LEU HB2 H 2.15 0.01 2 1214 106 106 LEU HB3 H 1.46 0.01 2 1215 106 106 LEU HD1 H 0.85 0.01 2 1216 106 106 LEU HD2 H 0.89 0.01 2 1217 106 106 LEU HG H 2.01 0.01 1 1218 106 106 LEU C C 178.7 0.1 1 1219 106 106 LEU CA C 58.2 0.1 1 1220 106 106 LEU CB C 41.5 0.1 1 1221 106 106 LEU CD1 C 23.3 0.1 1 1222 106 106 LEU CD2 C 25.6 0.1 1 1223 106 106 LEU CG C 27.0 0.1 1 1224 106 106 LEU N N 118.9 0.1 1 1225 107 107 LYS H H 8.16 0.01 1 1226 107 107 LYS HA H 3.88 0.01 1 1227 107 107 LYS HB2 H 2.00 0.01 2 1228 107 107 LYS HB3 H 2.00 0.01 2 1229 107 107 LYS HD2 H 1.66 0.01 2 1230 107 107 LYS HD3 H 1.66 0.01 2 1231 107 107 LYS HE2 H 2.92 0.01 2 1232 107 107 LYS HE3 H 2.92 0.01 2 1233 107 107 LYS HG2 H 1.71 0.01 2 1234 107 107 LYS HG3 H 1.34 0.01 2 1235 107 107 LYS C C 179.0 0.1 1 1236 107 107 LYS CA C 59.9 0.1 1 1237 107 107 LYS CB C 32.2 0.1 1 1238 107 107 LYS CD C 29.6 0.1 1 1239 107 107 LYS CE C 42.0 0.1 1 1240 107 107 LYS CG C 25.7 0.1 1 1241 107 107 LYS N N 118.5 0.1 1 1242 108 108 LYS H H 7.60 0.01 1 1243 108 108 LYS HA H 4.13 0.01 1 1244 108 108 LYS HB2 H 1.96 0.01 2 1245 108 108 LYS HB3 H 1.96 0.01 2 1246 108 108 LYS HD2 H 1.62 0.01 2 1247 108 108 LYS HD3 H 1.62 0.01 2 1248 108 108 LYS HE2 H 2.96 0.01 2 1249 108 108 LYS HE3 H 2.96 0.01 2 1250 108 108 LYS HG2 H 1.61 0.01 2 1251 108 108 LYS HG3 H 1.61 0.01 2 1252 108 108 LYS C C 179.3 0.1 1 1253 108 108 LYS CA C 58.8 0.1 1 1254 108 108 LYS CB C 32.6 0.1 1 1255 108 108 LYS CD C 29.4 0.1 1 1256 108 108 LYS N N 117.3 0.1 1 1257 109 109 ILE H H 8.02 0.01 1 1258 109 109 ILE HA H 3.42 0.01 1 1259 109 109 ILE HB H 1.19 0.01 1 1260 109 109 ILE HD1 H 0.65 0.01 1 1261 109 109 ILE HG12 H 1.79 0.01 2 1262 109 109 ILE HG13 H 0.72 0.01 2 1263 109 109 ILE HG2 H -0.28 0.01 1 1264 109 109 ILE C C 177.3 0.1 1 1265 109 109 ILE CA C 65.0 0.1 1 1266 109 109 ILE CB C 39.3 0.1 1 1267 109 109 ILE CD1 C 14.0 0.1 1 1268 109 109 ILE CG1 C 29.3 0.1 1 1269 109 109 ILE CG2 C 16.4 0.1 1 1270 109 109 ILE N N 120.2 0.1 1 1271 110 110 PHE H H 7.71 0.01 1 1272 110 110 PHE HA H 4.51 0.01 1 1273 110 110 PHE HB2 H 2.88 0.01 2 1274 110 110 PHE HB3 H 2.14 0.01 2 1275 110 110 PHE HD1 H 7.15 0.01 3 1276 110 110 PHE HD2 H 7.15 0.01 3 1277 110 110 PHE HE1 H 7.27 0.01 3 1278 110 110 PHE HE2 H 7.27 0.01 3 1279 110 110 PHE C C 174.1 0.1 1 1280 110 110 PHE CA C 58.2 0.1 1 1281 110 110 PHE CB C 38.1 0.1 1 1282 110 110 PHE N N 114.1 0.1 1 1283 111 111 ASN H H 7.67 0.01 1 1284 111 111 ASN HA H 4.48 0.01 1 1285 111 111 ASN HB2 H 3.07 0.01 2 1286 111 111 ASN HB3 H 2.74 0.01 2 1287 111 111 ASN HD21 H 6.79 0.01 2 1288 111 111 ASN HD22 H 7.58 0.01 2 1289 111 111 ASN C C 174.8 0.1 1 1290 111 111 ASN CA C 54.1 0.1 1 1291 111 111 ASN CB C 37.0 0.1 1 1292 111 111 ASN CG C 178.3 0.1 1 1293 111 111 ASN N N 118.1 0.1 1 1294 111 111 ASN ND2 N 112.5 0.1 1 1295 112 112 LEU H H 8.22 0.01 1 1296 112 112 LEU HA H 4.39 0.01 1 1297 112 112 LEU HB2 H 1.61 0.01 2 1298 112 112 LEU HB3 H 1.61 0.01 2 1299 112 112 LEU HD1 H 0.63 0.01 2 1300 112 112 LEU HD2 H 0.69 0.01 2 1301 112 112 LEU HG H 1.42 0.01 1 1302 112 112 LEU C C 176.3 0.1 1 1303 112 112 LEU CA C 54.2 0.1 1 1304 112 112 LEU CB C 42.3 0.1 1 1305 112 112 LEU CD1 C 22.3 0.1 1 1306 112 112 LEU CD2 C 24.8 0.1 1 1307 112 112 LEU CG C 26.8 0.1 1 1308 112 112 LEU N N 118.3 0.1 1 1309 113 113 ALA H H 7.98 0.01 1 1310 113 113 ALA HA H 4.09 0.01 1 1311 113 113 ALA HB H 1.33 0.01 1 1312 113 113 ALA CA C 53.8 0.1 1 1313 113 113 ALA CB C 20.0 0.1 1 1314 113 113 ALA N N 129.2 0.1 1 stop_ save_