data_19043 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein A binding by an engineered Affibody molecule ; _BMRB_accession_number 19043 _BMRB_flat_file_name bmr19043.str _Entry_type original _Submission_date 2013-02-19 _Accession_date 2013-02-19 _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 Hard Torleif . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 717 "13C chemical shifts" 507 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-29 update BMRB 'update entry citation' 2013-08-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-affinity binding to staphylococcal protein A by an engineered dimeric Affibody molecule.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23924760 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lindborg Malin . . 2 Dubnovitsky Anatoly . . 3 Olesen Kenneth . . 4 Bjorkman Tomas . . 5 Abrahmsen Lars . . 6 Feldwisch Joachim . . 7 Hard Torleif . . stop_ _Journal_abbreviation 'Protein Eng. Des. Sel.' _Journal_name_full 'Protein engineering, design & selection : PEDS' _Journal_volume 26 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 635 _Page_last 644 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein A binding by an engineered Affibody molecule' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Z_domain $Z_domain ZpA963 $ZpA963 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_Z_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Z_domain _Molecular_mass 6648.390 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; VDNKFNKEQQNAFYEILHLP NLNEEQRNAFIQSLKDDPSQ SANLLAEAKKLNDAQAPK ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ASN 4 LYS 5 PHE 6 ASN 7 LYS 8 GLU 9 GLN 10 GLN 11 ASN 12 ALA 13 PHE 14 TYR 15 GLU 16 ILE 17 LEU 18 HIS 19 LEU 20 PRO 21 ASN 22 LEU 23 ASN 24 GLU 25 GLU 26 GLN 27 ARG 28 ASN 29 ALA 30 PHE 31 ILE 32 GLN 33 SER 34 LEU 35 LYS 36 ASP 37 ASP 38 PRO 39 SER 40 GLN 41 SER 42 ALA 43 ASN 44 LEU 45 LEU 46 ALA 47 GLU 48 ALA 49 LYS 50 LYS 51 LEU 52 ASN 53 ASP 54 ALA 55 GLN 56 ALA 57 PRO 58 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 4023 "staphylococcal protein A Z domain" 100.00 71 100.00 100.00 5.70e-31 PDB 1H0T "An Affibody In Complex With A Target Protein: Structure And Coupled Folding" 100.00 58 100.00 100.00 4.98e-31 PDB 1LP1 "Protein Z In Complex With An In Vitro Selected Affibody" 100.00 58 100.00 100.00 4.98e-31 PDB 1Q2N "Refined Solution Nmr Structure Of The Z Domain Of Staphylococcal Protein A" 100.00 58 100.00 100.00 4.98e-31 PDB 2M5A "Protein A Binding By An Engineered Affibody Molecule" 100.00 58 100.00 100.00 4.98e-31 PDB 2SPZ "Staphylococcal Protein A, Z-Domain, Nmr, 10 Structures" 100.00 58 100.00 100.00 4.98e-31 PDB 4GWP "Structure Of The Mediator Head Module From S. Cerevisiae" 100.00 407 98.28 98.28 1.22e-28 PDB 4GWQ "Structure Of The Mediator Head Module From S. Cerevisiae In Complex With The Carboxy-Terminal Domain (Ctd) Of Rna Polymerase Ii" 100.00 407 98.28 98.28 1.22e-28 DBJ BAC76617 "protein A doublet [Cloning vector pscFvCA-E8VHd]" 100.00 68 100.00 100.00 5.00e-31 DBJ BAC76619 "protein A doublet [Cloning vector pFCAH9-E8d]" 100.00 126 100.00 100.00 3.41e-30 DBJ BAL27690 "FLAG-TEV cut site-protein A tag [Cloning vector pCtFLATAki-kanMX6]" 100.00 86 100.00 100.00 7.40e-31 DBJ BAL27694 "Spac323.08-FLATA [Targeting vector pCtFLATAki-Pspac323.08-SalI-spac323.08(+)-kanMX6T]" 100.00 298 100.00 100.00 6.86e-30 DBJ BAL27697 "HA-TEV cut site-protein A tag [Schizosaccharomyces pombe expression vector pFOX1-CHATA]" 100.00 87 100.00 100.00 9.75e-31 EMBL CAA49867 "staphylococcal protein A [synthetic construct]" 98.28 88 98.25 98.25 7.35e-30 EMBL CAA65431 "protein A [synthetic construct]" 100.00 318 98.28 100.00 5.36e-28 GB AAA72944 "bifunctional fusion protein, partial [synthetic construct]" 98.28 308 98.25 98.25 5.96e-30 GB AAA73085 "protein A signal fusion protein [unidentified cloning vector]" 100.00 241 100.00 100.00 7.66e-30 GB AAB00807 "ZZ:beta-Gal' IgG-binding fusion protein [Cloning vector pKP497]" 100.00 215 100.00 100.00 8.55e-30 GB AAR10383 "C-terminal TAP tag [synthetic construct]" 100.00 194 100.00 100.00 2.07e-30 GB AAR10384 "N-terminal TAP tag [synthetic construct]" 100.00 199 100.00 100.00 1.72e-30 REF WP_052996913 "hypothetical protein, partial [Staphylococcus aureus]" 60.34 242 97.14 97.14 3.61e-12 stop_ save_ save_ZpA963 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZpA963 _Molecular_mass 6394.143 _Mol_thiol_state 'not present' _Details . _Residue_count 58 _Mol_residue_sequence ; VDNKFNKETQEASWEIFTLP NLNGRQVAAFISSLLDDPSQ SANLLAEAKKLNDAQAPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 VAL 2 102 ASP 3 103 ASN 4 104 LYS 5 105 PHE 6 106 ASN 7 107 LYS 8 108 GLU 9 109 THR 10 110 GLN 11 111 GLU 12 112 ALA 13 113 SER 14 114 TRP 15 115 GLU 16 116 ILE 17 117 PHE 18 118 THR 19 119 LEU 20 120 PRO 21 121 ASN 22 122 LEU 23 123 ASN 24 124 GLY 25 125 ARG 26 126 GLN 27 127 VAL 28 128 ALA 29 129 ALA 30 130 PHE 31 131 ILE 32 132 SER 33 133 SER 34 134 LEU 35 135 LEU 36 136 ASP 37 137 ASP 38 138 PRO 39 139 SER 40 140 GLN 41 141 SER 42 142 ALA 43 143 ASN 44 144 LEU 45 145 LEU 46 146 ALA 47 147 GLU 48 148 ALA 49 149 LYS 50 150 LYS 51 151 LEU 52 152 ASN 53 153 ASP 54 154 ALA 55 155 GLN 56 156 ALA 57 157 PRO 58 158 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M5A "Protein A Binding By An Engineered Affibody Molecule" 100.00 58 100.00 100.00 5.58e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Z_domain 'Staphylococcus aureus' 1280 Bacteria . . . $ZpA963 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $Z_domain 'recombinant technology' . Escherichia coli . . 'In-house standard expression vector with T7 promoter' $ZpA963 'recombinant technology' . Escherichia coli . . 'In-house standard expression vector with T7 promoter' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled Z domain with 25% molar excess ZpA963' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Z_domain . mM 0.5 1.0 '[U-99% 13C; U-99% 15N]' $ZpA963 . mM 0.625 1.25 'natural abundance' NaCl 75 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' azide 0.1 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled Z domain with 25% molar excess ZpA963' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Z_domain . mM 0.5 1.0 '[U-99% 13C; U-99% 15N]' $ZpA963 . mM 0.625 1.25 'natural abundance' NaCl 75 mM . . 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' azide 0.1 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version . loop_ _Vendor _Address _Electronic_address 'Cheung MS, Maguire ML, Stevens TJ & Broadhurst RW (2010) J Magn Reson 202, 223-233.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_F1(13C,15N)-filtered,_F2(13C)-edited_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1(13C,15N)-filtered, F2(13C)-edited NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_F1(13C,15N)-filtered,_F2(13C)-edited_NOESY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1(13C,15N)-filtered, F2(13C)-edited NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Buffer: 75 mM NaCl, 20 mM sodium phosphate, 0.1 % azide, and 7.5 % D2O at pH 5.6 (uncorrected reading).' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.095 . M pH 5.6 . pH pressure 1 . atm temperature 273 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Z_domain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 VAL HA H 3.788 0.013 1 2 1 1 VAL HB H 2.201 0.007 1 3 1 1 VAL HG1 H 1.027 0.000 2 4 1 1 VAL HG2 H 1.029 0.000 2 5 1 1 VAL C C 172.115 0.000 1 6 1 1 VAL CA C 61.313 0.073 1 7 1 1 VAL CB C 32.842 0.023 1 8 1 1 VAL CG1 C 19.826 0.000 2 9 1 1 VAL CG2 C 20.501 0.000 2 10 2 2 ASP H H 8.762 0.011 1 11 2 2 ASP C C 175.535 0.000 1 12 2 2 ASP CA C 54.307 0.039 1 13 2 2 ASP CB C 41.470 0.000 1 14 2 2 ASP N N 125.357 0.026 1 15 3 3 ASN H H 8.548 0.002 1 16 3 3 ASN HA H 4.700 0.005 1 17 3 3 ASN HB2 H 2.782 0.002 1 18 3 3 ASN HB3 H 2.782 0.002 1 19 3 3 ASN HD21 H 7.595 0.003 1 20 3 3 ASN HD22 H 6.904 0.003 1 21 3 3 ASN C C 175.246 0.000 1 22 3 3 ASN CA C 53.289 0.016 1 23 3 3 ASN CB C 39.086 0.029 1 24 3 3 ASN N N 120.441 0.014 1 25 3 3 ASN ND2 N 112.697 0.012 1 26 4 4 LYS H H 8.337 0.004 1 27 4 4 LYS HA H 4.215 0.004 1 28 4 4 LYS HB2 H 1.658 0.004 1 29 4 4 LYS HB3 H 1.658 0.004 1 30 4 4 LYS HG2 H 1.240 0.011 2 31 4 4 LYS HG3 H 1.234 0.012 2 32 4 4 LYS HD2 H 1.603 0.004 1 33 4 4 LYS HD3 H 1.604 0.004 1 34 4 4 LYS HE2 H 2.944 0.003 1 35 4 4 LYS HE3 H 2.944 0.003 1 36 4 4 LYS C C 176.404 0.000 1 37 4 4 LYS CA C 56.853 0.039 1 38 4 4 LYS CB C 32.780 0.052 1 39 4 4 LYS CG C 24.579 0.029 1 40 4 4 LYS CD C 28.956 0.037 1 41 4 4 LYS CE C 42.066 0.028 1 42 4 4 LYS N N 121.461 0.021 1 43 5 5 PHE H H 8.277 0.002 1 44 5 5 PHE HB2 H 3.306 0.008 2 45 5 5 PHE HB3 H 3.152 0.009 2 46 5 5 PHE HD1 H 7.304 0.010 3 47 5 5 PHE HD2 H 7.304 0.010 3 48 5 5 PHE HE1 H 7.186 0.004 3 49 5 5 PHE HE2 H 7.186 0.004 3 50 5 5 PHE C C 175.433 0.000 1 51 5 5 PHE CA C 57.792 0.007 1 52 5 5 PHE CB C 40.067 0.040 1 53 5 5 PHE CD1 C 131.987 0.063 3 54 5 5 PHE CD2 C 131.987 0.063 3 55 5 5 PHE CE1 C 129.704 0.066 3 56 5 5 PHE CE2 C 129.704 0.066 3 57 5 5 PHE N N 119.538 0.020 1 58 6 6 ASN H H 8.443 0.005 1 59 6 6 ASN HA H 4.817 0.016 1 60 6 6 ASN HB2 H 3.098 0.005 2 61 6 6 ASN HB3 H 3.005 0.003 2 62 6 6 ASN HD21 H 7.651 0.006 1 63 6 6 ASN HD22 H 7.021 0.003 1 64 6 6 ASN C C 175.884 0.000 1 65 6 6 ASN CA C 52.785 0.008 1 66 6 6 ASN CB C 39.371 0.048 1 67 6 6 ASN N N 121.168 0.027 1 68 6 6 ASN ND2 N 111.989 0.019 1 69 7 7 LYS H H 8.460 0.008 1 70 7 7 LYS HA H 3.945 0.003 1 71 7 7 LYS HB2 H 1.841 0.005 2 72 7 7 LYS HB3 H 1.830 0.008 2 73 7 7 LYS HG2 H 1.472 0.003 1 74 7 7 LYS HG3 H 1.472 0.005 1 75 7 7 LYS HD2 H 1.681 0.012 1 76 7 7 LYS HD3 H 1.681 0.012 1 77 7 7 LYS HE2 H 2.996 0.006 1 78 7 7 LYS HE3 H 2.996 0.006 1 79 7 7 LYS C C 178.196 0.000 1 80 7 7 LYS CA C 58.901 0.065 1 81 7 7 LYS CB C 32.125 0.032 1 82 7 7 LYS CG C 24.661 0.025 1 83 7 7 LYS CD C 28.913 0.091 1 84 7 7 LYS CE C 42.089 0.044 1 85 7 7 LYS N N 121.688 0.027 1 86 8 8 GLU H H 8.386 0.006 1 87 8 8 GLU HA H 4.081 0.004 1 88 8 8 GLU HB2 H 2.177 0.003 2 89 8 8 GLU HB3 H 2.065 0.004 2 90 8 8 GLU HG2 H 2.332 0.006 1 91 8 8 GLU HG3 H 2.331 0.006 1 92 8 8 GLU C C 179.894 0.000 1 93 8 8 GLU CA C 59.839 0.016 1 94 8 8 GLU CB C 28.941 0.043 1 95 8 8 GLU CG C 36.845 0.015 1 96 8 8 GLU N N 119.926 0.031 1 97 9 9 GLN H H 8.307 0.007 1 98 9 9 GLN HA H 4.097 0.004 1 99 9 9 GLN HB2 H 2.442 0.007 2 100 9 9 GLN HB3 H 2.340 0.004 2 101 9 9 GLN HG2 H 2.631 0.008 2 102 9 9 GLN HG3 H 2.530 0.003 2 103 9 9 GLN HE21 H 7.339 0.012 1 104 9 9 GLN HE22 H 7.339 0.011 1 105 9 9 GLN C C 177.324 0.000 1 106 9 9 GLN CA C 59.383 0.036 1 107 9 9 GLN CB C 28.869 0.034 1 108 9 9 GLN CG C 34.477 0.051 1 109 9 9 GLN N N 121.401 0.022 1 110 9 9 GLN NE2 N 112.586 0.054 1 111 10 10 GLN H H 8.040 0.005 1 112 10 10 GLN HA H 3.222 0.010 1 113 10 10 GLN HB2 H 1.756 0.007 2 114 10 10 GLN HB3 H 1.236 0.009 2 115 10 10 GLN HG2 H 1.255 0.010 2 116 10 10 GLN HG3 H -0.132 0.008 2 117 10 10 GLN HE22 H 6.612 0.001 1 118 10 10 GLN C C 176.888 0.000 1 119 10 10 GLN CA C 58.949 0.047 1 120 10 10 GLN CB C 28.841 0.026 1 121 10 10 GLN CG C 33.182 0.026 1 122 10 10 GLN N N 120.060 0.010 1 123 10 10 GLN NE2 N 110.217 0.031 1 124 11 11 ASN H H 8.366 0.006 1 125 11 11 ASN HA H 4.350 0.005 1 126 11 11 ASN HB2 H 2.792 0.005 2 127 11 11 ASN HB3 H 2.792 0.005 2 128 11 11 ASN HD21 H 7.703 0.005 1 129 11 11 ASN HD22 H 6.984 0.005 1 130 11 11 ASN C C 177.828 0.000 1 131 11 11 ASN CA C 56.257 0.069 1 132 11 11 ASN CB C 38.210 0.048 1 133 11 11 ASN N N 116.214 0.020 1 134 11 11 ASN ND2 N 112.528 0.015 1 135 12 12 ALA H H 7.915 0.005 1 136 12 12 ALA HA H 4.009 0.003 1 137 12 12 ALA HB H 1.483 0.007 1 138 12 12 ALA C C 177.850 0.000 1 139 12 12 ALA CA C 55.293 0.040 1 140 12 12 ALA CB C 18.321 0.032 1 141 12 12 ALA N N 121.429 0.030 1 142 13 13 PHE H H 8.097 0.009 1 143 13 13 PHE HA H 3.573 0.006 1 144 13 13 PHE HB2 H 3.009 0.007 2 145 13 13 PHE HB3 H 2.608 0.007 2 146 13 13 PHE HD1 H 6.373 0.005 3 147 13 13 PHE HD2 H 6.373 0.005 3 148 13 13 PHE HE1 H 7.090 0.007 3 149 13 13 PHE HE2 H 7.090 0.007 3 150 13 13 PHE HZ H 7.046 0.003 1 151 13 13 PHE C C 175.832 0.000 1 152 13 13 PHE CA C 61.855 0.039 1 153 13 13 PHE CB C 38.917 0.047 1 154 13 13 PHE CD1 C 132.129 0.033 3 155 13 13 PHE CD2 C 132.129 0.033 3 156 13 13 PHE CE1 C 130.503 0.069 3 157 13 13 PHE CE2 C 130.503 0.069 3 158 13 13 PHE CZ C 129.262 0.049 1 159 13 13 PHE N N 118.052 0.021 1 160 14 14 TYR H H 8.040 0.006 1 161 14 14 TYR HA H 3.985 0.009 1 162 14 14 TYR HB2 H 2.959 0.008 1 163 14 14 TYR HB3 H 2.959 0.008 1 164 14 14 TYR HD1 H 6.995 0.004 3 165 14 14 TYR HD2 H 6.995 0.004 3 166 14 14 TYR HE1 H 6.643 0.004 3 167 14 14 TYR HE2 H 6.643 0.004 3 168 14 14 TYR C C 178.860 0.000 1 169 14 14 TYR CA C 59.795 0.032 1 170 14 14 TYR CB C 36.980 0.053 1 171 14 14 TYR CD1 C 131.993 0.045 3 172 14 14 TYR CD2 C 131.993 0.045 3 173 14 14 TYR CE1 C 117.524 0.083 3 174 14 14 TYR CE2 C 117.524 0.083 3 175 14 14 TYR N N 116.000 0.027 1 176 15 15 GLU H H 8.244 0.008 1 177 15 15 GLU HA H 3.971 0.006 1 178 15 15 GLU HB2 H 2.069 0.009 2 179 15 15 GLU HB3 H 1.905 0.007 2 180 15 15 GLU HG2 H 2.331 0.006 1 181 15 15 GLU HG3 H 2.331 0.006 1 182 15 15 GLU C C 180.184 0.000 1 183 15 15 GLU CA C 60.607 0.037 1 184 15 15 GLU CB C 29.722 0.032 1 185 15 15 GLU CG C 36.766 0.132 1 186 15 15 GLU N N 118.737 0.026 1 187 16 16 ILE H H 8.336 0.008 1 188 16 16 ILE HA H 3.353 0.004 1 189 16 16 ILE HB H 1.741 0.008 1 190 16 16 ILE HG12 H 1.759 0.005 1 191 16 16 ILE HG13 H 1.758 0.005 1 192 16 16 ILE HG2 H 0.685 0.008 1 193 16 16 ILE HD1 H 0.535 0.006 1 194 16 16 ILE C C 177.760 0.000 1 195 16 16 ILE CA C 65.654 0.032 1 196 16 16 ILE CB C 37.403 0.032 1 197 16 16 ILE CG1 C 30.658 0.047 1 198 16 16 ILE CG2 C 17.393 0.037 1 199 16 16 ILE CD1 C 13.032 0.030 1 200 16 16 ILE N N 119.695 0.036 1 201 17 17 LEU H H 7.738 0.008 1 202 17 17 LEU HA H 3.553 0.009 1 203 17 17 LEU HB2 H 1.301 0.016 2 204 17 17 LEU HB3 H 1.145 0.013 2 205 17 17 LEU HG H 1.265 0.019 1 206 17 17 LEU HD1 H 0.480 0.026 2 207 17 17 LEU HD2 H 0.426 0.015 2 208 17 17 LEU C C 176.565 0.000 1 209 17 17 LEU CA C 57.559 0.017 1 210 17 17 LEU CB C 41.838 0.054 1 211 17 17 LEU CG C 26.284 0.005 1 212 17 17 LEU CD1 C 23.792 0.034 2 213 17 17 LEU CD2 C 24.762 0.344 2 214 17 17 LEU N N 117.709 0.038 1 215 18 18 HIS H H 7.150 0.014 1 216 18 18 HIS HA H 4.497 0.009 1 217 18 18 HIS HB2 H 3.302 0.014 2 218 18 18 HIS HB3 H 2.946 0.015 2 219 18 18 HIS HD2 H 7.110 0.008 1 220 18 18 HIS HE1 H 8.063 0.004 1 221 18 18 HIS C C 175.243 0.000 1 222 18 18 HIS CA C 56.056 0.085 1 223 18 18 HIS CB C 30.648 0.008 1 224 18 18 HIS CD2 C 120.322 0.150 1 225 18 18 HIS CE1 C 135.853 0.047 1 226 18 18 HIS N N 110.934 0.039 1 227 19 19 LEU H H 7.249 0.011 1 228 19 19 LEU HA H 4.418 0.003 1 229 19 19 LEU HB2 H 1.725 0.006 2 230 19 19 LEU HB3 H 1.309 0.004 2 231 19 19 LEU HG H 2.204 0.004 1 232 19 19 LEU HD1 H 0.811 0.008 2 233 19 19 LEU HD2 H 0.638 0.006 2 234 19 19 LEU CA C 53.476 0.056 1 235 19 19 LEU CB C 40.322 0.050 1 236 19 19 LEU CG C 25.110 0.023 1 237 19 19 LEU CD1 C 23.330 0.020 2 238 19 19 LEU CD2 C 27.340 0.015 2 239 19 19 LEU N N 123.586 0.044 1 240 20 20 PRO HA H 4.431 0.006 1 241 20 20 PRO HB2 H 2.261 0.002 2 242 20 20 PRO HB3 H 1.970 0.003 2 243 20 20 PRO HG2 H 2.127 0.010 2 244 20 20 PRO HG3 H 1.993 0.008 2 245 20 20 PRO HD2 H 4.034 0.005 2 246 20 20 PRO HD3 H 3.789 0.007 2 247 20 20 PRO C C 178.092 0.000 1 248 20 20 PRO CA C 64.897 0.048 1 249 20 20 PRO CB C 32.572 0.012 1 250 20 20 PRO CG C 27.033 0.133 1 251 20 20 PRO CD C 51.529 0.077 1 252 21 21 ASN H H 8.871 0.005 1 253 21 21 ASN HA H 5.009 0.006 1 254 21 21 ASN HB2 H 2.881 0.004 1 255 21 21 ASN HB3 H 2.881 0.004 1 256 21 21 ASN HD21 H 7.433 0.007 1 257 21 21 ASN HD22 H 6.974 0.007 1 258 21 21 ASN C C 176.397 0.000 1 259 21 21 ASN CA C 52.629 0.021 1 260 21 21 ASN CB C 38.810 0.014 1 261 21 21 ASN N N 113.952 0.022 1 262 21 21 ASN ND2 N 114.834 0.040 1 263 22 22 LEU H H 6.563 0.002 1 264 22 22 LEU HA H 4.401 0.005 1 265 22 22 LEU HB2 H 1.781 0.009 2 266 22 22 LEU HB3 H 1.592 0.007 2 267 22 22 LEU HG H 1.673 0.014 1 268 22 22 LEU HD1 H 0.960 0.008 2 269 22 22 LEU HD2 H 0.870 0.006 2 270 22 22 LEU C C 176.879 0.000 1 271 22 22 LEU CA C 54.457 0.028 1 272 22 22 LEU CB C 42.520 0.009 1 273 22 22 LEU CG C 27.079 0.036 1 274 22 22 LEU CD1 C 26.568 0.085 2 275 22 22 LEU CD2 C 22.396 0.010 2 276 22 22 LEU N N 117.526 0.015 1 277 23 23 ASN H H 8.612 0.005 1 278 23 23 ASN HA H 4.868 0.006 1 279 23 23 ASN HB2 H 3.222 0.003 2 280 23 23 ASN HB3 H 2.814 0.005 2 281 23 23 ASN HD21 H 7.480 0.002 1 282 23 23 ASN HD22 H 7.004 0.006 1 283 23 23 ASN C C 175.507 0.000 1 284 23 23 ASN CA C 51.416 0.005 1 285 23 23 ASN CB C 38.712 0.022 1 286 23 23 ASN N N 120.219 0.026 1 287 23 23 ASN ND2 N 111.600 0.032 1 288 24 24 GLU H H 8.735 0.004 1 289 24 24 GLU HA H 3.874 0.004 1 290 24 24 GLU HB2 H 2.043 0.010 2 291 24 24 GLU HB3 H 2.023 0.007 2 292 24 24 GLU HG2 H 2.350 0.007 2 293 24 24 GLU HG3 H 2.289 0.009 2 294 24 24 GLU C C 177.799 0.000 1 295 24 24 GLU CA C 60.191 0.035 1 296 24 24 GLU CB C 29.365 0.060 1 297 24 24 GLU CG C 36.440 0.034 1 298 24 24 GLU N N 118.801 0.013 1 299 25 25 GLU H H 8.229 0.006 1 300 25 25 GLU HA H 3.978 0.005 1 301 25 25 GLU HB2 H 2.044 0.008 1 302 25 25 GLU HB3 H 2.042 0.011 1 303 25 25 GLU HG2 H 2.262 0.008 1 304 25 25 GLU HG3 H 2.262 0.007 1 305 25 25 GLU C C 180.078 0.000 1 306 25 25 GLU CA C 59.891 0.076 1 307 25 25 GLU CB C 29.131 0.042 1 308 25 25 GLU CG C 36.596 0.045 1 309 25 25 GLU N N 119.198 0.029 1 310 26 26 GLN H H 8.425 0.004 1 311 26 26 GLN HA H 3.940 0.007 1 312 26 26 GLN HB2 H 2.459 0.009 1 313 26 26 GLN HB3 H 2.457 0.008 1 314 26 26 GLN HG2 H 2.755 0.002 2 315 26 26 GLN HG3 H 2.345 0.003 2 316 26 26 GLN HE21 H 8.309 0.004 1 317 26 26 GLN HE22 H 7.668 0.009 1 318 26 26 GLN C C 178.154 0.000 1 319 26 26 GLN CA C 57.893 0.027 1 320 26 26 GLN CB C 28.902 0.033 1 321 26 26 GLN CG C 33.847 0.043 1 322 26 26 GLN N N 119.646 0.012 1 323 26 26 GLN NE2 N 112.878 0.025 1 324 27 27 ARG H H 8.548 0.010 1 325 27 27 ARG HA H 3.786 0.004 1 326 27 27 ARG HB2 H 1.851 0.004 1 327 27 27 ARG HB3 H 1.850 0.005 1 328 27 27 ARG HG2 H 1.672 0.005 2 329 27 27 ARG HG3 H 1.363 0.005 2 330 27 27 ARG HD2 H 3.271 0.005 2 331 27 27 ARG HD3 H 3.086 0.007 2 332 27 27 ARG HE H 7.493 0.014 1 333 27 27 ARG C C 177.863 0.000 1 334 27 27 ARG CA C 60.630 0.033 1 335 27 27 ARG CB C 29.644 0.083 1 336 27 27 ARG CG C 26.172 0.094 1 337 27 27 ARG CD C 42.807 0.069 1 338 27 27 ARG N N 119.454 0.032 1 339 27 27 ARG NE N 108.029 0.062 1 340 28 28 ASN H H 8.569 0.005 1 341 28 28 ASN HA H 4.332 0.006 1 342 28 28 ASN HB2 H 2.880 0.007 2 343 28 28 ASN HB3 H 2.724 0.007 2 344 28 28 ASN HD21 H 7.360 0.007 1 345 28 28 ASN HD22 H 6.756 0.013 1 346 28 28 ASN C C 177.234 0.000 1 347 28 28 ASN CA C 56.038 0.042 1 348 28 28 ASN CB C 37.685 0.097 1 349 28 28 ASN N N 116.833 0.013 1 350 28 28 ASN ND2 N 108.932 0.032 1 351 29 29 ALA H H 7.793 0.003 1 352 29 29 ALA HA H 4.054 0.003 1 353 29 29 ALA HB H 1.309 0.004 1 354 29 29 ALA C C 181.045 0.000 1 355 29 29 ALA CA C 55.250 0.053 1 356 29 29 ALA CB C 17.820 0.037 1 357 29 29 ALA N N 122.687 0.018 1 358 30 30 PHE H H 8.017 0.009 1 359 30 30 PHE HA H 4.378 0.005 1 360 30 30 PHE HB2 H 3.109 0.006 2 361 30 30 PHE HB3 H 3.035 0.005 2 362 30 30 PHE HD1 H 7.266 0.006 3 363 30 30 PHE HD2 H 7.266 0.006 3 364 30 30 PHE HE1 H 7.084 0.004 3 365 30 30 PHE HE2 H 7.084 0.004 3 366 30 30 PHE HZ H 7.291 0.005 1 367 30 30 PHE C C 177.887 0.000 1 368 30 30 PHE CA C 62.619 0.048 1 369 30 30 PHE CB C 39.459 0.050 1 370 30 30 PHE CD1 C 131.838 0.027 3 371 30 30 PHE CD2 C 131.838 0.027 3 372 30 30 PHE CE1 C 129.461 0.049 3 373 30 30 PHE CE2 C 129.461 0.049 3 374 30 30 PHE CZ C 131.195 0.077 1 375 30 30 PHE N N 116.979 0.032 1 376 31 31 ILE H H 8.372 0.007 1 377 31 31 ILE HA H 3.778 0.007 1 378 31 31 ILE HB H 2.194 0.004 1 379 31 31 ILE HG12 H 1.842 0.010 1 380 31 31 ILE HG13 H 1.842 0.010 1 381 31 31 ILE HG2 H 1.198 0.008 1 382 31 31 ILE HD1 H 0.758 0.009 1 383 31 31 ILE C C 177.084 0.000 1 384 31 31 ILE CA C 65.645 0.036 1 385 31 31 ILE CB C 37.115 0.055 1 386 31 31 ILE CG1 C 28.762 0.012 1 387 31 31 ILE CG2 C 18.029 0.029 1 388 31 31 ILE CD1 C 12.457 0.024 1 389 31 31 ILE N N 119.553 0.014 1 390 32 32 GLN H H 8.389 0.006 1 391 32 32 GLN HA H 3.806 0.009 1 392 32 32 GLN HB2 H 2.184 0.008 2 393 32 32 GLN HB3 H 1.958 0.007 2 394 32 32 GLN HG2 H 2.184 0.009 2 395 32 32 GLN HG3 H 2.126 0.009 2 396 32 32 GLN HE21 H 7.789 0.004 1 397 32 32 GLN HE22 H 6.671 0.006 1 398 32 32 GLN C C 177.836 0.000 1 399 32 32 GLN CA C 58.768 0.036 1 400 32 32 GLN CB C 27.978 0.054 1 401 32 32 GLN CG C 32.937 0.032 1 402 32 32 GLN N N 119.108 0.030 1 403 32 32 GLN NE2 N 111.642 0.017 1 404 33 33 SER H H 8.078 0.005 1 405 33 33 SER HA H 4.212 0.004 1 406 33 33 SER HB2 H 4.022 0.008 1 407 33 33 SER HB3 H 4.023 0.008 1 408 33 33 SER C C 175.469 0.000 1 409 33 33 SER CA C 62.403 0.035 1 410 33 33 SER CB C 63.794 0.036 1 411 33 33 SER N N 114.437 0.034 1 412 34 34 LEU H H 8.495 0.005 1 413 34 34 LEU HA H 3.910 0.011 1 414 34 34 LEU HB2 H 2.098 0.008 2 415 34 34 LEU HB3 H 1.901 0.005 2 416 34 34 LEU HG H 2.001 0.011 1 417 34 34 LEU HD1 H 1.033 0.012 2 418 34 34 LEU HD2 H 1.002 0.011 2 419 34 34 LEU C C 177.506 0.000 1 420 34 34 LEU CA C 57.428 0.156 1 421 34 34 LEU CB C 42.812 0.026 1 422 34 34 LEU CG C 27.271 0.040 1 423 34 34 LEU CD1 C 25.279 0.033 2 424 34 34 LEU CD2 C 25.964 0.042 2 425 34 34 LEU N N 122.967 0.035 1 426 35 35 LYS H H 7.815 0.009 1 427 35 35 LYS HA H 3.813 0.006 1 428 35 35 LYS HB2 H 1.971 0.007 2 429 35 35 LYS HB3 H 1.504 0.008 2 430 35 35 LYS HG2 H 1.045 0.008 2 431 35 35 LYS HG3 H 0.777 0.006 2 432 35 35 LYS HD2 H 1.376 0.007 2 433 35 35 LYS HD3 H 0.457 0.008 2 434 35 35 LYS HE2 H 2.822 0.005 2 435 35 35 LYS HE3 H 2.385 0.006 2 436 35 35 LYS C C 177.628 0.000 1 437 35 35 LYS CA C 56.877 0.070 1 438 35 35 LYS CB C 32.019 0.029 1 439 35 35 LYS CG C 23.761 0.044 1 440 35 35 LYS CD C 27.182 0.096 1 441 35 35 LYS CE C 43.246 0.090 1 442 35 35 LYS N N 115.859 0.022 1 443 36 36 ASP H H 7.943 0.004 1 444 36 36 ASP HA H 4.514 0.004 1 445 36 36 ASP HB2 H 2.751 0.008 2 446 36 36 ASP HB3 H 2.649 0.008 2 447 36 36 ASP C C 177.324 0.000 1 448 36 36 ASP CA C 56.686 0.023 1 449 36 36 ASP CB C 40.671 0.077 1 450 36 36 ASP N N 116.741 0.025 1 451 37 37 ASP H H 8.125 0.010 1 452 37 37 ASP HA H 5.041 0.003 1 453 37 37 ASP HB2 H 3.063 0.002 2 454 37 37 ASP HB3 H 2.500 0.004 2 455 37 37 ASP CA C 51.946 0.067 1 456 37 37 ASP CB C 40.523 0.024 1 457 37 37 ASP N N 116.686 0.050 1 458 38 38 PRO HA H 4.583 0.007 1 459 38 38 PRO HB2 H 2.518 0.005 2 460 38 38 PRO HB3 H 2.045 0.005 2 461 38 38 PRO HG2 H 2.180 0.002 2 462 38 38 PRO HG3 H 2.043 0.004 2 463 38 38 PRO HD2 H 3.832 0.006 2 464 38 38 PRO HD3 H 3.589 0.005 2 465 38 38 PRO C C 179.200 0.000 1 466 38 38 PRO CA C 64.537 0.033 1 467 38 38 PRO CB C 31.886 0.036 1 468 38 38 PRO CG C 27.308 0.026 1 469 38 38 PRO CD C 50.133 0.076 1 470 39 39 SER H H 8.315 0.005 1 471 39 39 SER HA H 4.178 0.004 1 472 39 39 SER HB2 H 3.984 0.007 1 473 39 39 SER HB3 H 3.984 0.007 1 474 39 39 SER C C 176.151 0.000 1 475 39 39 SER CA C 61.197 0.048 1 476 39 39 SER CB C 62.729 0.133 1 477 39 39 SER N N 114.963 0.025 1 478 40 40 GLN H H 7.820 0.005 1 479 40 40 GLN HA H 4.660 0.004 1 480 40 40 GLN HB2 H 2.671 0.004 2 481 40 40 GLN HB3 H 2.009 0.007 2 482 40 40 GLN HG2 H 2.462 0.006 2 483 40 40 GLN HG3 H 2.299 0.007 2 484 40 40 GLN HE21 H 7.629 0.006 1 485 40 40 GLN HE22 H 6.874 0.002 1 486 40 40 GLN C C 176.192 0.000 1 487 40 40 GLN CA C 54.981 0.005 1 488 40 40 GLN CB C 28.168 0.039 1 489 40 40 GLN CG C 33.721 0.012 1 490 40 40 GLN N N 120.058 0.023 1 491 40 40 GLN NE2 N 114.227 0.008 1 492 41 41 SER H H 7.666 0.007 1 493 41 41 SER HA H 3.845 0.005 1 494 41 41 SER HB2 H 3.883 0.006 1 495 41 41 SER HB3 H 3.883 0.005 1 496 41 41 SER C C 174.181 0.000 1 497 41 41 SER CA C 63.957 0.062 1 498 41 41 SER CB C 63.191 0.060 1 499 41 41 SER N N 115.553 0.033 1 500 42 42 ALA H H 8.556 0.002 1 501 42 42 ALA HA H 4.123 0.005 1 502 42 42 ALA HB H 1.417 0.004 1 503 42 42 ALA C C 180.996 0.000 1 504 42 42 ALA CA C 55.563 0.030 1 505 42 42 ALA CB C 18.056 0.075 1 506 42 42 ALA N N 122.360 0.049 1 507 43 43 ASN H H 7.950 0.007 1 508 43 43 ASN HA H 4.519 0.003 1 509 43 43 ASN HB2 H 2.899 0.003 1 510 43 43 ASN HB3 H 2.898 0.005 1 511 43 43 ASN HD21 H 7.792 0.002 1 512 43 43 ASN HD22 H 7.007 0.002 1 513 43 43 ASN C C 177.972 0.000 1 514 43 43 ASN CA C 55.854 0.035 1 515 43 43 ASN CB C 38.149 0.061 1 516 43 43 ASN N N 118.974 0.018 1 517 43 43 ASN ND2 N 112.923 0.014 1 518 44 44 LEU H H 8.789 0.003 1 519 44 44 LEU HA H 4.189 0.004 1 520 44 44 LEU HB2 H 1.907 0.006 2 521 44 44 LEU HB3 H 1.317 0.007 2 522 44 44 LEU HG H 1.906 0.003 1 523 44 44 LEU HD1 H 1.134 0.003 2 524 44 44 LEU HD2 H 0.846 0.006 2 525 44 44 LEU C C 178.332 0.000 1 526 44 44 LEU CA C 57.834 0.040 1 527 44 44 LEU CB C 42.351 0.017 1 528 44 44 LEU CG C 27.180 0.051 1 529 44 44 LEU CD1 C 23.389 0.027 2 530 44 44 LEU CD2 C 26.261 0.050 2 531 44 44 LEU N N 122.070 0.019 1 532 45 45 LEU H H 8.283 0.005 1 533 45 45 LEU HA H 3.805 0.003 1 534 45 45 LEU HB2 H 1.425 0.007 2 535 45 45 LEU HB3 H 1.932 0.006 2 536 45 45 LEU HG H 1.502 0.009 1 537 45 45 LEU HD1 H 0.885 0.006 2 538 45 45 LEU HD2 H 0.874 0.007 2 539 45 45 LEU C C 177.832 0.000 1 540 45 45 LEU CA C 57.885 0.050 1 541 45 45 LEU CB C 41.806 0.033 1 542 45 45 LEU CG C 26.886 0.073 1 543 45 45 LEU CD1 C 23.618 0.022 2 544 45 45 LEU CD2 C 25.447 0.071 2 545 45 45 LEU N N 118.621 0.019 1 546 46 46 ALA H H 7.640 0.003 1 547 46 46 ALA HA H 4.010 0.005 1 548 46 46 ALA HB H 1.524 0.006 1 549 46 46 ALA C C 181.250 0.000 1 550 46 46 ALA CA C 55.296 0.045 1 551 46 46 ALA CB C 17.951 0.087 1 552 46 46 ALA N N 119.525 0.023 1 553 47 47 GLU H H 8.139 0.003 1 554 47 47 GLU HA H 4.030 0.003 1 555 47 47 GLU HB2 H 2.280 0.003 1 556 47 47 GLU HB3 H 2.280 0.003 1 557 47 47 GLU HG2 H 2.485 0.006 1 558 47 47 GLU HG3 H 2.486 0.004 1 559 47 47 GLU C C 178.895 0.000 1 560 47 47 GLU CA C 59.166 0.032 1 561 47 47 GLU CB C 29.538 0.023 1 562 47 47 GLU CG C 35.846 0.027 1 563 47 47 GLU N N 119.572 0.023 1 564 48 48 ALA H H 8.468 0.005 1 565 48 48 ALA HA H 3.527 0.002 1 566 48 48 ALA HB H 0.421 0.006 1 567 48 48 ALA C C 179.636 0.000 1 568 48 48 ALA CA C 55.516 0.044 1 569 48 48 ALA CB C 17.245 0.041 1 570 48 48 ALA N N 123.953 0.020 1 571 49 49 LYS H H 8.459 0.004 1 572 49 49 LYS HA H 3.739 0.006 1 573 49 49 LYS HB2 H 1.925 0.008 2 574 49 49 LYS HB3 H 1.728 0.003 2 575 49 49 LYS HG2 H 1.635 0.005 2 576 49 49 LYS HG3 H 1.295 0.005 2 577 49 49 LYS HD2 H 1.650 0.007 2 578 49 49 LYS HD3 H 1.568 0.006 2 579 49 49 LYS HE2 H 2.905 0.004 2 580 49 49 LYS HE3 H 2.805 0.006 2 581 49 49 LYS C C 178.761 0.000 1 582 49 49 LYS CA C 60.392 0.055 1 583 49 49 LYS CB C 32.089 0.067 1 584 49 49 LYS CG C 26.629 0.044 1 585 49 49 LYS CD C 29.304 0.043 1 586 49 49 LYS CE C 41.807 0.069 1 587 49 49 LYS N N 117.926 0.019 1 588 50 50 LYS H H 7.702 0.004 1 589 50 50 LYS HA H 4.088 0.007 1 590 50 50 LYS HB2 H 1.936 0.005 2 591 50 50 LYS HB3 H 1.938 0.006 2 592 50 50 LYS HG2 H 1.604 0.003 2 593 50 50 LYS HG3 H 1.399 0.005 2 594 50 50 LYS HD2 H 1.712 0.008 1 595 50 50 LYS HD3 H 1.711 0.005 1 596 50 50 LYS HE2 H 2.948 0.001 1 597 50 50 LYS HE3 H 2.948 0.001 1 598 50 50 LYS C C 179.859 0.000 1 599 50 50 LYS CA C 59.735 0.093 1 600 50 50 LYS CB C 32.462 0.055 1 601 50 50 LYS CG C 25.044 0.016 1 602 50 50 LYS CD C 29.537 0.002 1 603 50 50 LYS CE C 41.955 0.036 1 604 50 50 LYS N N 120.194 0.026 1 605 51 51 LEU H H 8.023 0.003 1 606 51 51 LEU HA H 4.127 0.002 1 607 51 51 LEU HB2 H 1.721 0.010 2 608 51 51 LEU HB3 H 1.657 0.012 2 609 51 51 LEU HG H 1.593 0.002 1 610 51 51 LEU HD1 H 0.979 0.007 2 611 51 51 LEU HD2 H 0.979 0.006 2 612 51 51 LEU C C 178.123 0.000 1 613 51 51 LEU CA C 57.597 0.027 1 614 51 51 LEU CB C 42.352 0.029 1 615 51 51 LEU CG C 26.885 0.028 1 616 51 51 LEU CD1 C 24.325 0.064 2 617 51 51 LEU CD2 C 24.314 0.079 2 618 51 51 LEU N N 122.126 0.016 1 619 52 52 ASN H H 8.537 0.005 1 620 52 52 ASN HA H 3.935 0.005 1 621 52 52 ASN HB2 H 3.056 0.007 2 622 52 52 ASN HB3 H 2.371 0.004 2 623 52 52 ASN HD21 H 7.930 0.004 1 624 52 52 ASN HD22 H 6.849 0.004 1 625 52 52 ASN C C 177.668 0.000 1 626 52 52 ASN CA C 57.917 0.052 1 627 52 52 ASN CB C 41.936 0.082 1 628 52 52 ASN N N 116.675 0.011 1 629 52 52 ASN ND2 N 116.162 0.062 1 630 53 53 ASP H H 8.220 0.004 1 631 53 53 ASP HA H 4.444 0.004 1 632 53 53 ASP HB2 H 2.745 0.006 2 633 53 53 ASP HB3 H 2.692 0.004 2 634 53 53 ASP C C 178.936 0.000 1 635 53 53 ASP CA C 56.933 0.045 1 636 53 53 ASP CB C 40.095 0.044 1 637 53 53 ASP N N 118.725 0.029 1 638 54 54 ALA H H 8.037 0.004 1 639 54 54 ALA HA H 4.232 0.003 1 640 54 54 ALA HB H 1.583 0.004 1 641 54 54 ALA C C 179.354 0.000 1 642 54 54 ALA CA C 54.341 0.029 1 643 54 54 ALA CB C 18.605 0.056 1 644 54 54 ALA N N 122.872 0.024 1 645 55 55 GLN H H 7.512 0.003 1 646 55 55 GLN HA H 4.378 0.003 1 647 55 55 GLN HB2 H 2.475 0.013 2 648 55 55 GLN HB3 H 1.771 0.005 2 649 55 55 GLN HG2 H 2.622 0.004 2 650 55 55 GLN HG3 H 2.310 0.015 2 651 55 55 GLN HE21 H 8.862 0.003 1 652 55 55 GLN HE22 H 7.248 0.007 1 653 55 55 GLN C C 174.116 0.000 1 654 55 55 GLN CA C 54.954 0.029 1 655 55 55 GLN CB C 28.224 0.027 1 656 55 55 GLN CG C 35.848 0.105 1 657 55 55 GLN N N 115.052 0.020 1 658 55 55 GLN NE2 N 111.264 0.014 1 659 56 56 ALA H H 7.100 0.002 1 660 56 56 ALA HA H 4.348 0.004 1 661 56 56 ALA HB H 1.428 0.004 1 662 56 56 ALA CA C 51.037 0.024 1 663 56 56 ALA CB C 17.979 0.049 1 664 56 56 ALA N N 124.556 0.028 1 665 57 57 PRO HA H 4.412 0.004 1 666 57 57 PRO HB2 H 2.299 0.005 2 667 57 57 PRO HB3 H 1.954 0.003 2 668 57 57 PRO HG2 H 2.067 0.016 2 669 57 57 PRO HG3 H 2.066 0.016 2 670 57 57 PRO HD2 H 3.784 0.004 2 671 57 57 PRO HD3 H 3.619 0.002 2 672 57 57 PRO C C 176.151 0.000 1 673 57 57 PRO CA C 63.283 0.038 1 674 57 57 PRO CB C 31.993 0.063 1 675 57 57 PRO CG C 27.510 0.022 1 676 57 57 PRO CD C 50.587 0.032 1 677 58 58 LYS H H 8.067 0.002 1 678 58 58 LYS HA H 4.172 0.002 1 679 58 58 LYS HB2 H 1.848 0.003 2 680 58 58 LYS HB3 H 1.693 0.002 2 681 58 58 LYS HG2 H 1.432 0.006 1 682 58 58 LYS HG3 H 1.432 0.005 1 683 58 58 LYS HD2 H 1.678 0.000 1 684 58 58 LYS HD3 H 1.678 0.000 1 685 58 58 LYS HE2 H 3.022 0.004 1 686 58 58 LYS HE3 H 3.022 0.004 1 687 58 58 LYS CA C 57.460 0.051 1 688 58 58 LYS CB C 33.821 0.015 1 689 58 58 LYS CG C 24.676 0.010 1 690 58 58 LYS CD C 28.898 0.000 1 691 58 58 LYS CE C 42.433 0.007 1 692 58 58 LYS N N 127.500 0.009 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ZpA963 _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 1 101 1 VAL HA H 4.081 0.002 1 2 101 1 VAL HB H 2.085 0.007 1 3 101 1 VAL HG1 H 0.903 0.006 2 4 101 1 VAL HG2 H 0.903 0.005 2 5 101 1 VAL C C 175.633 0.000 1 6 101 1 VAL CA C 62.525 0.012 1 7 101 1 VAL CB C 32.930 0.119 1 8 101 1 VAL CG1 C 20.200 0.000 2 9 101 1 VAL CG2 C 21.379 0.036 2 10 102 2 ASP H H 8.354 0.003 1 11 102 2 ASP HA H 4.602 0.003 1 12 102 2 ASP HB2 H 2.718 0.004 2 13 102 2 ASP HB3 H 2.646 0.002 2 14 102 2 ASP C C 175.949 0.000 1 15 102 2 ASP CA C 54.201 0.010 1 16 102 2 ASP CB C 41.242 0.016 1 17 102 2 ASP N N 122.905 0.030 1 18 103 3 ASN H H 8.289 0.005 1 19 103 3 ASN HA H 4.618 0.004 1 20 103 3 ASN HB2 H 2.790 0.003 1 21 103 3 ASN HB3 H 2.790 0.003 1 22 103 3 ASN HD21 H 7.599 0.004 1 23 103 3 ASN HD22 H 6.906 0.003 1 24 103 3 ASN C C 175.441 0.000 1 25 103 3 ASN CA C 53.599 0.071 1 26 103 3 ASN CB C 38.820 0.015 1 27 103 3 ASN N N 119.534 0.031 1 28 103 3 ASN ND2 N 112.439 0.038 1 29 104 4 LYS H H 8.261 0.004 1 30 104 4 LYS HA H 4.119 0.003 1 31 104 4 LYS HB2 H 1.636 0.006 1 32 104 4 LYS HB3 H 1.636 0.006 1 33 104 4 LYS HG2 H 1.202 0.009 2 34 104 4 LYS HG3 H 1.182 0.008 2 35 104 4 LYS HD2 H 1.574 0.003 1 36 104 4 LYS HD3 H 1.574 0.003 1 37 104 4 LYS HE2 H 2.916 0.002 1 38 104 4 LYS HE3 H 2.917 0.002 1 39 104 4 LYS C C 176.318 0.000 1 40 104 4 LYS CA C 57.232 0.060 1 41 104 4 LYS CB C 32.786 0.049 1 42 104 4 LYS CG C 24.525 0.026 1 43 104 4 LYS CD C 29.158 0.069 1 44 104 4 LYS CE C 42.040 0.010 1 45 104 4 LYS N N 121.159 0.025 1 46 105 5 PHE H H 8.175 0.004 1 47 105 5 PHE HA H 4.678 0.004 1 48 105 5 PHE HB2 H 3.176 0.008 2 49 105 5 PHE HB3 H 2.917 0.004 2 50 105 5 PHE HD1 H 7.168 0.005 3 51 105 5 PHE HD2 H 7.168 0.005 3 52 105 5 PHE HE1 H 7.106 0.006 3 53 105 5 PHE HE2 H 7.106 0.006 3 54 105 5 PHE C C 176.510 0.000 1 55 105 5 PHE CA C 57.161 0.005 1 56 105 5 PHE CB C 39.182 0.071 1 57 105 5 PHE CD1 C 132.800 0.047 3 58 105 5 PHE CD2 C 132.800 0.047 3 59 105 5 PHE CE1 C 130.641 0.028 3 60 105 5 PHE CE2 C 130.641 0.028 3 61 105 5 PHE N N 119.693 0.063 1 62 106 6 ASN H H 8.244 0.003 1 63 106 6 ASN HA H 4.610 0.002 1 64 106 6 ASN HB2 H 3.116 0.008 2 65 106 6 ASN HB3 H 2.924 0.004 2 66 106 6 ASN HD21 H 7.647 0.004 1 67 106 6 ASN HD22 H 7.054 0.007 1 68 106 6 ASN C C 175.659 0.000 1 69 106 6 ASN CA C 53.475 0.063 1 70 106 6 ASN CB C 39.059 0.049 1 71 106 6 ASN N N 121.430 0.013 1 72 106 6 ASN ND2 N 112.651 0.015 1 73 107 7 LYS H H 8.540 0.004 1 74 107 7 LYS HA H 3.927 0.002 1 75 107 7 LYS HB2 H 1.870 0.002 2 76 107 7 LYS HB3 H 1.793 0.001 2 77 107 7 LYS HG2 H 1.432 0.004 2 78 107 7 LYS HG3 H 1.354 0.003 2 79 107 7 LYS HD2 H 1.643 0.005 1 80 107 7 LYS HD3 H 1.643 0.005 1 81 107 7 LYS HE2 H 2.954 0.007 1 82 107 7 LYS HE3 H 2.952 0.008 1 83 107 7 LYS C C 178.071 0.000 1 84 107 7 LYS CA C 59.671 0.053 1 85 107 7 LYS CB C 32.550 0.025 1 86 107 7 LYS CG C 24.534 0.027 1 87 107 7 LYS CD C 29.315 0.013 1 88 107 7 LYS CE C 42.022 0.019 1 89 107 7 LYS N N 121.780 0.016 1 90 108 8 GLU H H 8.679 0.002 1 91 108 8 GLU HA H 4.139 0.006 1 92 108 8 GLU HB2 H 2.161 0.010 2 93 108 8 GLU HB3 H 2.062 0.010 2 94 108 8 GLU HG2 H 2.406 0.009 2 95 108 8 GLU HG3 H 2.352 0.008 2 96 108 8 GLU C C 179.648 0.000 1 97 108 8 GLU CA C 59.962 0.054 1 98 108 8 GLU CB C 28.860 0.071 1 99 108 8 GLU CG C 36.884 0.118 1 100 108 8 GLU N N 119.045 0.011 1 101 109 9 THR H H 8.246 0.004 1 102 109 9 THR HA H 4.006 0.004 1 103 109 9 THR HB H 4.106 0.004 1 104 109 9 THR HG2 H 1.123 0.005 1 105 109 9 THR C C 177.306 0.000 1 106 109 9 THR CA C 66.247 0.035 1 107 109 9 THR CB C 68.359 0.067 1 108 109 9 THR CG2 C 22.625 0.040 1 109 109 9 THR N N 116.761 0.017 1 110 110 10 GLN H H 8.387 0.004 1 111 110 10 GLN HA H 3.979 0.006 1 112 110 10 GLN HB2 H 2.155 0.006 1 113 110 10 GLN HB3 H 2.157 0.005 1 114 110 10 GLN HG2 H 2.159 0.006 1 115 110 10 GLN HG3 H 2.159 0.004 1 116 110 10 GLN HE21 H 6.775 0.003 1 117 110 10 GLN HE22 H 6.486 0.004 1 118 110 10 GLN C C 178.561 0.000 1 119 110 10 GLN CA C 59.997 0.060 1 120 110 10 GLN CB C 28.820 0.140 1 121 110 10 GLN CG C 34.286 0.024 1 122 110 10 GLN N N 123.460 0.043 1 123 110 10 GLN NE2 N 110.502 0.030 1 124 111 11 GLU H H 8.546 0.002 1 125 111 11 GLU HA H 4.342 0.002 1 126 111 11 GLU HB2 H 2.163 0.006 1 127 111 11 GLU HB3 H 2.163 0.006 1 128 111 11 GLU HG2 H 2.572 0.002 2 129 111 11 GLU HG3 H 2.370 0.010 2 130 111 11 GLU C C 179.414 0.000 1 131 111 11 GLU CA C 59.626 0.075 1 132 111 11 GLU CB C 29.199 0.124 1 133 111 11 GLU CG C 36.740 0.122 1 134 111 11 GLU N N 120.438 0.016 1 135 112 12 ALA H H 8.404 0.008 1 136 112 12 ALA HA H 4.269 0.007 1 137 112 12 ALA HB H 1.525 0.007 1 138 112 12 ALA C C 179.487 0.000 1 139 112 12 ALA CA C 55.419 0.047 1 140 112 12 ALA CB C 18.339 0.087 1 141 112 12 ALA N N 122.570 0.065 1 142 113 13 SER H H 8.230 0.004 1 143 113 13 SER HA H 4.050 0.005 1 144 113 13 SER HB2 H 4.353 0.008 2 145 113 13 SER HB3 H 4.125 0.010 2 146 113 13 SER C C 175.434 0.000 1 147 113 13 SER CA C 63.182 0.070 1 148 113 13 SER CB C 62.770 0.107 1 149 113 13 SER N N 112.712 0.014 1 150 114 14 TRP H H 7.884 0.004 1 151 114 14 TRP HA H 4.251 0.006 1 152 114 14 TRP HB2 H 3.500 0.009 2 153 114 14 TRP HB3 H 3.406 0.004 2 154 114 14 TRP HD1 H 7.212 0.004 1 155 114 14 TRP HE1 H 9.864 0.004 1 156 114 14 TRP HE3 H 6.193 0.006 1 157 114 14 TRP HZ2 H 7.246 0.006 1 158 114 14 TRP HZ3 H 5.786 0.007 1 159 114 14 TRP HH2 H 6.681 0.006 1 160 114 14 TRP C C 177.041 0.000 1 161 114 14 TRP CA C 58.733 0.053 1 162 114 14 TRP CB C 30.368 0.020 1 163 114 14 TRP CD1 C 128.178 0.059 1 164 114 14 TRP CE3 C 121.677 0.040 1 165 114 14 TRP CZ2 C 115.966 0.032 1 166 114 14 TRP CZ3 C 123.521 0.054 1 167 114 14 TRP CH2 C 123.803 0.043 1 168 114 14 TRP N N 123.584 0.020 1 169 114 14 TRP NE1 N 128.590 0.012 1 170 115 15 GLU H H 8.137 0.003 1 171 115 15 GLU HA H 3.568 0.004 1 172 115 15 GLU HB2 H 2.146 0.005 2 173 115 15 GLU HB3 H 2.012 0.006 2 174 115 15 GLU HG2 H 2.344 0.005 2 175 115 15 GLU HG3 H 2.139 0.004 2 176 115 15 GLU C C 178.408 0.000 1 177 115 15 GLU CA C 59.818 0.040 1 178 115 15 GLU CB C 29.024 0.067 1 179 115 15 GLU CG C 36.270 0.050 1 180 115 15 GLU N N 119.876 0.014 1 181 116 16 ILE H H 7.693 0.004 1 182 116 16 ILE HA H 3.383 0.010 1 183 116 16 ILE HB H 1.829 0.006 1 184 116 16 ILE HG12 H 2.012 0.008 2 185 116 16 ILE HG13 H 0.451 0.013 2 186 116 16 ILE HG2 H 0.805 0.008 1 187 116 16 ILE HD1 H 0.603 0.005 1 188 116 16 ILE C C 176.424 0.000 1 189 116 16 ILE CA C 64.987 0.022 1 190 116 16 ILE CB C 38.242 0.025 1 191 116 16 ILE CG1 C 30.173 0.019 1 192 116 16 ILE CG2 C 17.367 0.044 1 193 116 16 ILE CD1 C 13.386 0.029 1 194 116 16 ILE N N 116.061 0.024 1 195 117 17 PHE H H 8.029 0.006 1 196 117 17 PHE HA H 3.536 0.008 1 197 117 17 PHE HB2 H 2.692 0.005 2 198 117 17 PHE HB3 H 2.234 0.008 2 199 117 17 PHE HD1 H 6.155 0.009 3 200 117 17 PHE HD2 H 6.155 0.009 3 201 117 17 PHE HE1 H 6.997 0.009 3 202 117 17 PHE HE2 H 6.997 0.009 3 203 117 17 PHE HZ H 6.803 0.008 1 204 117 17 PHE C C 175.655 0.000 1 205 117 17 PHE CA C 61.739 0.050 1 206 117 17 PHE CB C 39.907 0.042 1 207 117 17 PHE CD1 C 133.847 0.059 3 208 117 17 PHE CD2 C 133.847 0.059 3 209 117 17 PHE CE1 C 131.203 0.038 3 210 117 17 PHE CE2 C 131.203 0.038 3 211 117 17 PHE CZ C 129.156 0.027 1 212 117 17 PHE N N 117.129 0.035 1 213 118 18 THR H H 7.216 0.014 1 214 118 18 THR HA H 3.322 0.008 1 215 118 18 THR HB H 3.922 0.006 1 216 118 18 THR HG2 H -0.062 0.007 1 217 118 18 THR C C 174.751 0.000 1 218 118 18 THR CA C 61.342 0.031 1 219 118 18 THR CB C 69.894 0.040 1 220 118 18 THR CG2 C 21.333 0.019 1 221 118 18 THR N N 102.492 0.033 1 222 119 19 LEU H H 7.278 0.007 1 223 119 19 LEU HA H 4.216 0.004 1 224 119 19 LEU HB2 H 1.692 0.007 2 225 119 19 LEU HB3 H 1.136 0.005 2 226 119 19 LEU HG H 2.157 0.006 1 227 119 19 LEU HD1 H 0.760 0.009 2 228 119 19 LEU HD2 H 0.682 0.009 2 229 119 19 LEU CA C 53.895 0.051 1 230 119 19 LEU CB C 39.176 0.128 1 231 119 19 LEU CG C 25.731 0.097 1 232 119 19 LEU CD1 C 23.711 0.085 2 233 119 19 LEU CD2 C 27.661 0.026 2 234 119 19 LEU N N 127.557 0.024 1 235 120 20 PRO HA H 4.172 0.010 1 236 120 20 PRO HB2 H 2.255 0.003 2 237 120 20 PRO HB3 H 1.929 0.009 2 238 120 20 PRO HG2 H 2.131 0.013 2 239 120 20 PRO HG3 H 1.959 0.009 2 240 120 20 PRO HD2 H 3.843 0.010 2 241 120 20 PRO HD3 H 3.620 0.007 2 242 120 20 PRO C C 177.864 0.000 1 243 120 20 PRO CA C 65.144 0.056 1 244 120 20 PRO CB C 32.297 0.065 1 245 120 20 PRO CG C 27.629 0.137 1 246 120 20 PRO CD C 51.289 0.065 1 247 121 21 ASN H H 8.886 0.004 1 248 121 21 ASN HA H 4.965 0.006 1 249 121 21 ASN HB2 H 2.894 0.007 2 250 121 21 ASN HB3 H 2.774 0.010 2 251 121 21 ASN HD21 H 7.353 0.009 1 252 121 21 ASN HD22 H 6.956 0.004 1 253 121 21 ASN C C 175.486 0.000 1 254 121 21 ASN CA C 52.268 0.005 1 255 121 21 ASN CB C 38.740 0.018 1 256 121 21 ASN N N 113.599 0.019 1 257 121 21 ASN ND2 N 114.763 0.056 1 258 122 22 LEU H H 6.663 0.003 1 259 122 22 LEU HA H 4.575 0.003 1 260 122 22 LEU HB2 H 1.498 0.007 1 261 122 22 LEU HB3 H 1.498 0.007 1 262 122 22 LEU HG H 1.650 0.008 1 263 122 22 LEU HD1 H 0.912 0.010 2 264 122 22 LEU HD2 H 0.750 0.005 2 265 122 22 LEU C C 175.916 0.000 1 266 122 22 LEU CA C 53.482 0.085 1 267 122 22 LEU CB C 44.054 0.040 1 268 122 22 LEU CG C 27.441 0.026 1 269 122 22 LEU CD1 C 26.811 0.059 2 270 122 22 LEU CD2 C 22.626 0.058 2 271 122 22 LEU N N 118.780 0.022 1 272 123 23 ASN H H 8.242 0.005 1 273 123 23 ASN HA H 4.918 0.006 1 274 123 23 ASN HB2 H 3.309 0.003 2 275 123 23 ASN HB3 H 2.824 0.005 2 276 123 23 ASN HD21 H 7.432 0.004 1 277 123 23 ASN HD22 H 6.698 0.007 1 278 123 23 ASN C C 175.988 0.000 1 279 123 23 ASN CA C 50.718 0.028 1 280 123 23 ASN CB C 39.752 0.059 1 281 123 23 ASN N N 117.712 0.021 1 282 123 23 ASN ND2 N 110.333 0.018 1 283 124 24 GLY H H 9.535 0.005 1 284 124 24 GLY HA2 H 4.182 0.005 2 285 124 24 GLY HA3 H 3.557 0.008 2 286 124 24 GLY C C 175.187 0.000 1 287 124 24 GLY CA C 48.874 0.044 1 288 124 24 GLY N N 108.706 0.058 1 289 125 25 ARG H H 8.604 0.004 1 290 125 25 ARG HA H 3.863 0.007 1 291 125 25 ARG HB2 H 1.798 0.003 1 292 125 25 ARG HB3 H 1.799 0.004 1 293 125 25 ARG HG2 H 1.668 0.006 2 294 125 25 ARG HG3 H 1.540 0.006 2 295 125 25 ARG HD2 H 3.156 0.003 1 296 125 25 ARG HD3 H 3.156 0.003 1 297 125 25 ARG HE H 7.271 0.010 1 298 125 25 ARG C C 179.564 0.000 1 299 125 25 ARG CA C 59.683 0.052 1 300 125 25 ARG CB C 29.491 0.032 1 301 125 25 ARG CG C 27.483 0.022 1 302 125 25 ARG CD C 43.256 0.021 1 303 125 25 ARG N N 123.822 0.023 1 304 125 25 ARG NE N 111.135 0.000 1 305 126 26 GLN H H 8.307 0.004 1 306 126 26 GLN HA H 3.996 0.005 1 307 126 26 GLN HB2 H 2.486 0.006 1 308 126 26 GLN HB3 H 2.486 0.007 1 309 126 26 GLN HG2 H 2.797 0.003 2 310 126 26 GLN HG3 H 2.255 0.005 2 311 126 26 GLN HE21 H 8.064 0.005 1 312 126 26 GLN HE22 H 7.567 0.011 1 313 126 26 GLN C C 179.175 0.000 1 314 126 26 GLN CA C 58.637 0.055 1 315 126 26 GLN CB C 29.277 0.076 1 316 126 26 GLN CG C 34.654 0.051 1 317 126 26 GLN N N 118.374 0.016 1 318 126 26 GLN NE2 N 112.726 0.032 1 319 127 27 VAL H H 8.601 0.003 1 320 127 27 VAL HA H 3.931 0.006 1 321 127 27 VAL HB H 2.123 0.007 1 322 127 27 VAL HG1 H 1.040 0.007 2 323 127 27 VAL HG2 H 1.025 0.006 2 324 127 27 VAL C C 177.766 0.000 1 325 127 27 VAL CA C 66.528 0.065 1 326 127 27 VAL CB C 31.584 0.107 1 327 127 27 VAL CG1 C 21.885 0.037 2 328 127 27 VAL CG2 C 24.231 0.101 2 329 127 27 VAL N N 113.893 0.017 1 330 128 28 ALA H H 8.476 0.003 1 331 128 28 ALA HA H 4.040 0.008 1 332 128 28 ALA HB H 1.514 0.006 1 333 128 28 ALA C C 179.001 0.000 1 334 128 28 ALA CA C 55.819 0.098 1 335 128 28 ALA CB C 18.686 0.048 1 336 128 28 ALA N N 121.924 0.058 1 337 129 29 ALA H H 7.536 0.005 1 338 129 29 ALA HA H 4.077 0.002 1 339 129 29 ALA HB H 1.324 0.005 1 340 129 29 ALA C C 181.054 0.000 1 341 129 29 ALA CA C 55.269 0.039 1 342 129 29 ALA CB C 17.949 0.031 1 343 129 29 ALA N N 120.052 0.021 1 344 130 30 PHE H H 7.710 0.006 1 345 130 30 PHE HA H 4.445 0.005 1 346 130 30 PHE HB2 H 3.092 0.012 2 347 130 30 PHE HB3 H 3.067 0.011 2 348 130 30 PHE HD1 H 7.272 0.004 3 349 130 30 PHE HD2 H 7.272 0.004 3 350 130 30 PHE HE1 H 7.159 0.008 3 351 130 30 PHE HE2 H 7.159 0.008 3 352 130 30 PHE C C 178.304 0.000 1 353 130 30 PHE CA C 61.947 0.070 1 354 130 30 PHE CB C 40.569 0.087 1 355 130 30 PHE CD1 C 132.701 0.122 3 356 130 30 PHE CD2 C 132.701 0.122 3 357 130 30 PHE CE1 C 130.706 0.042 3 358 130 30 PHE CE2 C 130.706 0.042 3 359 130 30 PHE N N 116.205 0.009 1 360 131 31 ILE H H 8.758 0.007 1 361 131 31 ILE HA H 3.708 0.003 1 362 131 31 ILE HB H 2.046 0.009 1 363 131 31 ILE HG12 H 1.359 0.006 2 364 131 31 ILE HG13 H 2.050 0.003 2 365 131 31 ILE HG2 H 1.001 0.009 1 366 131 31 ILE HD1 H 1.241 0.008 1 367 131 31 ILE C C 177.096 0.000 1 368 131 31 ILE CA C 65.214 0.057 1 369 131 31 ILE CB C 37.569 0.021 1 370 131 31 ILE CG1 C 30.848 0.071 1 371 131 31 ILE CG2 C 17.654 0.022 1 372 131 31 ILE CD1 C 14.594 0.022 1 373 131 31 ILE N N 118.872 0.031 1 374 132 32 SER H H 8.711 0.009 1 375 132 32 SER HA H 4.115 0.014 1 376 132 32 SER HB2 H 4.112 0.004 2 377 132 32 SER HB3 H 4.044 0.008 2 378 132 32 SER C C 177.978 0.000 1 379 132 32 SER CA C 62.864 0.101 1 380 132 32 SER CB C 62.588 0.035 1 381 132 32 SER N N 115.599 0.014 1 382 133 33 SER H H 7.651 0.005 1 383 133 33 SER HA H 4.252 0.001 1 384 133 33 SER HB2 H 4.129 0.011 2 385 133 33 SER HB3 H 3.966 0.007 2 386 133 33 SER C C 175.874 0.000 1 387 133 33 SER CA C 62.343 0.108 1 388 133 33 SER CB C 63.057 0.101 1 389 133 33 SER N N 116.208 0.014 1 390 134 34 LEU H H 8.079 0.006 1 391 134 34 LEU HA H 3.721 0.005 1 392 134 34 LEU HB2 H 2.096 0.004 2 393 134 34 LEU HB3 H 1.555 0.009 2 394 134 34 LEU HG H 1.558 0.009 1 395 134 34 LEU HD1 H 0.918 0.005 2 396 134 34 LEU HD2 H 0.903 0.008 2 397 134 34 LEU C C 177.132 0.000 1 398 134 34 LEU CA C 58.307 0.045 1 399 134 34 LEU CB C 42.177 0.042 1 400 134 34 LEU CG C 27.771 0.142 1 401 134 34 LEU CD1 C 26.369 0.046 2 402 134 34 LEU CD2 C 25.528 0.065 2 403 134 34 LEU N N 126.264 0.026 1 404 135 35 LEU H H 8.272 0.003 1 405 135 35 LEU HA H 3.890 0.003 1 406 135 35 LEU HB2 H 1.781 0.006 2 407 135 35 LEU HB3 H 1.393 0.004 2 408 135 35 LEU HG H 1.861 0.007 1 409 135 35 LEU HD1 H 0.730 0.006 2 410 135 35 LEU HD2 H 0.536 0.007 2 411 135 35 LEU C C 179.621 0.000 1 412 135 35 LEU CA C 57.070 0.056 1 413 135 35 LEU CB C 40.880 0.026 1 414 135 35 LEU CG C 26.924 0.053 1 415 135 35 LEU CD1 C 25.198 0.028 2 416 135 35 LEU CD2 C 21.928 0.019 2 417 135 35 LEU N N 115.408 0.030 1 418 136 36 ASP H H 7.511 0.004 1 419 136 36 ASP HA H 4.493 0.004 1 420 136 36 ASP HB2 H 2.814 0.001 2 421 136 36 ASP HB3 H 2.698 0.003 2 422 136 36 ASP C C 176.779 0.000 1 423 136 36 ASP CA C 56.486 0.070 1 424 136 36 ASP CB C 41.827 0.053 1 425 136 36 ASP N N 117.270 0.020 1 426 137 37 ASP H H 7.394 0.003 1 427 137 37 ASP HA H 4.871 0.004 1 428 137 37 ASP HB2 H 2.971 0.003 2 429 137 37 ASP HB3 H 2.560 0.002 2 430 137 37 ASP CA C 51.687 0.000 1 431 137 37 ASP CB C 40.551 0.070 1 432 137 37 ASP N N 112.911 0.019 1 433 138 38 PRO HA H 4.516 0.005 1 434 138 38 PRO HB2 H 2.452 0.003 2 435 138 38 PRO HB3 H 1.936 0.005 2 436 138 38 PRO HG2 H 2.101 0.011 2 437 138 38 PRO HG3 H 2.049 0.012 2 438 138 38 PRO HD2 H 3.779 0.006 2 439 138 38 PRO HD3 H 3.654 0.004 2 440 138 38 PRO C C 178.961 0.000 1 441 138 38 PRO CA C 64.397 0.037 1 442 138 38 PRO CB C 32.393 0.038 1 443 138 38 PRO CG C 27.340 0.081 1 444 138 38 PRO CD C 50.496 0.031 1 445 139 39 SER H H 8.091 0.005 1 446 139 39 SER HA H 4.341 0.003 1 447 139 39 SER HB2 H 4.044 0.004 2 448 139 39 SER HB3 H 3.961 0.006 2 449 139 39 SER C C 176.233 0.000 1 450 139 39 SER CA C 61.241 0.051 1 451 139 39 SER CB C 62.615 0.044 1 452 139 39 SER N N 115.015 0.018 1 453 140 40 GLN H H 8.039 0.003 1 454 140 40 GLN HA H 4.595 0.006 1 455 140 40 GLN HB2 H 2.656 0.006 2 456 140 40 GLN HB3 H 2.006 0.005 2 457 140 40 GLN HG2 H 2.451 0.003 2 458 140 40 GLN HG3 H 2.294 0.004 2 459 140 40 GLN HE21 H 7.529 0.003 1 460 140 40 GLN HE22 H 6.860 0.002 1 461 140 40 GLN C C 176.108 0.000 1 462 140 40 GLN CA C 55.092 0.098 1 463 140 40 GLN CB C 28.241 0.083 1 464 140 40 GLN CG C 33.732 0.060 1 465 140 40 GLN N N 120.156 0.011 1 466 140 40 GLN NE2 N 114.360 0.028 1 467 141 41 SER H H 7.539 0.005 1 468 141 41 SER HA H 3.770 0.007 1 469 141 41 SER HB2 H 3.932 0.004 2 470 141 41 SER HB3 H 3.827 0.006 2 471 141 41 SER C C 174.634 0.000 1 472 141 41 SER CA C 63.273 0.102 1 473 141 41 SER CB C 62.581 0.039 1 474 141 41 SER N N 115.047 0.016 1 475 142 42 ALA H H 8.472 0.005 1 476 142 42 ALA HA H 4.114 0.005 1 477 142 42 ALA HB H 1.418 0.004 1 478 142 42 ALA C C 181.045 0.000 1 479 142 42 ALA CA C 55.614 0.044 1 480 142 42 ALA CB C 17.917 0.028 1 481 142 42 ALA N N 122.325 0.040 1 482 143 43 ASN H H 7.989 0.003 1 483 143 43 ASN HA H 4.498 0.003 1 484 143 43 ASN HB2 H 2.876 0.002 1 485 143 43 ASN HB3 H 2.876 0.002 1 486 143 43 ASN HD21 H 7.747 0.002 1 487 143 43 ASN HD22 H 7.003 0.003 1 488 143 43 ASN C C 177.899 0.000 1 489 143 43 ASN CA C 55.901 0.073 1 490 143 43 ASN CB C 38.174 0.039 1 491 143 43 ASN N N 118.230 0.021 1 492 143 43 ASN ND2 N 112.822 0.046 1 493 144 44 LEU H H 8.625 0.003 1 494 144 44 LEU HA H 4.146 0.007 1 495 144 44 LEU HB2 H 1.792 0.004 2 496 144 44 LEU HB3 H 1.232 0.004 2 497 144 44 LEU HG H 1.852 0.007 1 498 144 44 LEU HD1 H 1.119 0.006 2 499 144 44 LEU HD2 H 0.812 0.004 2 500 144 44 LEU C C 178.531 0.000 1 501 144 44 LEU CA C 57.946 0.053 1 502 144 44 LEU CB C 42.398 0.057 1 503 144 44 LEU CG C 27.405 0.050 1 504 144 44 LEU CD1 C 23.181 0.053 2 505 144 44 LEU CD2 C 26.437 0.042 2 506 144 44 LEU N N 121.872 0.012 1 507 145 45 LEU H H 8.459 0.003 1 508 145 45 LEU HA H 3.751 0.005 1 509 145 45 LEU HB2 H 1.632 0.006 1 510 145 45 LEU HB3 H 1.631 0.006 1 511 145 45 LEU HG H 1.503 0.008 1 512 145 45 LEU HD1 H 0.859 0.012 2 513 145 45 LEU HD2 H 0.835 0.009 2 514 145 45 LEU C C 178.321 0.000 1 515 145 45 LEU CA C 58.356 0.052 1 516 145 45 LEU CB C 41.890 0.006 1 517 145 45 LEU CG C 27.727 0.097 1 518 145 45 LEU CD1 C 25.051 0.024 2 519 145 45 LEU CD2 C 24.160 0.027 2 520 145 45 LEU N N 119.745 0.017 1 521 146 46 ALA H H 7.556 0.005 1 522 146 46 ALA HA H 4.021 0.003 1 523 146 46 ALA HB H 1.519 0.002 1 524 146 46 ALA C C 181.173 0.000 1 525 146 46 ALA CA C 55.293 0.049 1 526 146 46 ALA CB C 17.947 0.112 1 527 146 46 ALA N N 119.551 0.018 1 528 147 47 GLU H H 8.163 0.004 1 529 147 47 GLU HA H 3.973 0.006 1 530 147 47 GLU HB2 H 2.199 0.005 1 531 147 47 GLU HB3 H 2.199 0.005 1 532 147 47 GLU HG2 H 2.495 0.003 2 533 147 47 GLU HG3 H 2.418 0.007 2 534 147 47 GLU C C 179.133 0.000 1 535 147 47 GLU CA C 59.261 0.027 1 536 147 47 GLU CB C 29.747 0.044 1 537 147 47 GLU CG C 36.106 0.053 1 538 147 47 GLU N N 119.881 0.018 1 539 148 48 ALA H H 8.483 0.003 1 540 148 48 ALA HA H 3.438 0.002 1 541 148 48 ALA HB H 0.514 0.005 1 542 148 48 ALA C C 179.491 0.000 1 543 148 48 ALA CA C 55.201 0.025 1 544 148 48 ALA CB C 17.525 0.017 1 545 148 48 ALA N N 124.332 0.021 1 546 149 49 LYS H H 8.371 0.004 1 547 149 49 LYS HA H 3.739 0.002 1 548 149 49 LYS HB2 H 1.909 0.008 2 549 149 49 LYS HB3 H 1.786 0.007 2 550 149 49 LYS HG2 H 1.590 0.004 2 551 149 49 LYS HG3 H 1.306 0.003 2 552 149 49 LYS HD2 H 1.597 0.018 2 553 149 49 LYS HD3 H 1.598 0.018 2 554 149 49 LYS HE2 H 2.871 0.003 2 555 149 49 LYS HE3 H 2.758 0.004 2 556 149 49 LYS C C 178.933 0.000 1 557 149 49 LYS CA C 60.273 0.052 1 558 149 49 LYS CB C 32.336 0.068 1 559 149 49 LYS CG C 26.962 0.034 1 560 149 49 LYS CD C 29.407 0.053 1 561 149 49 LYS CE C 41.981 0.044 1 562 149 49 LYS N N 118.389 0.019 1 563 150 50 LYS H H 7.764 0.004 1 564 150 50 LYS HA H 4.105 0.003 1 565 150 50 LYS HB2 H 1.919 0.006 1 566 150 50 LYS HB3 H 1.920 0.006 1 567 150 50 LYS HG2 H 1.598 0.004 2 568 150 50 LYS HG3 H 1.419 0.006 2 569 150 50 LYS HD2 H 1.709 0.018 1 570 150 50 LYS HD3 H 1.709 0.018 1 571 150 50 LYS HE2 H 2.953 0.004 1 572 150 50 LYS HE3 H 2.953 0.004 1 573 150 50 LYS C C 179.679 0.000 1 574 150 50 LYS CA C 59.666 0.054 1 575 150 50 LYS CB C 32.464 0.036 1 576 150 50 LYS CG C 25.091 0.019 1 577 150 50 LYS CD C 29.561 0.038 1 578 150 50 LYS CE C 42.049 0.060 1 579 150 50 LYS N N 120.455 0.014 1 580 151 51 LEU H H 7.924 0.004 1 581 151 51 LEU HA H 4.217 0.003 1 582 151 51 LEU HB2 H 1.928 0.003 2 583 151 51 LEU HB3 H 1.641 0.012 2 584 151 51 LEU HG H 1.441 0.009 1 585 151 51 LEU HD1 H 1.029 0.004 2 586 151 51 LEU HD2 H 0.948 0.002 2 587 151 51 LEU C C 177.996 0.000 1 588 151 51 LEU CA C 57.500 0.039 1 589 151 51 LEU CB C 41.725 0.033 1 590 151 51 LEU CG C 26.729 0.020 1 591 151 51 LEU CD1 C 25.788 0.014 2 592 151 51 LEU CD2 C 23.017 0.032 2 593 151 51 LEU N N 122.732 0.020 1 594 152 52 ASN H H 8.624 0.003 1 595 152 52 ASN HA H 3.895 0.011 1 596 152 52 ASN HB2 H 3.088 0.006 2 597 152 52 ASN HB3 H 2.359 0.005 2 598 152 52 ASN HD21 H 7.976 0.005 1 599 152 52 ASN HD22 H 6.632 0.005 1 600 152 52 ASN C C 177.653 0.000 1 601 152 52 ASN CA C 58.016 0.058 1 602 152 52 ASN CB C 41.314 0.033 1 603 152 52 ASN N N 117.602 0.018 1 604 152 52 ASN ND2 N 116.032 0.041 1 605 153 53 ASP H H 8.145 0.005 1 606 153 53 ASP HA H 4.443 0.007 1 607 153 53 ASP HB2 H 2.746 0.010 2 608 153 53 ASP HB3 H 2.694 0.005 2 609 153 53 ASP C C 178.827 0.000 1 610 153 53 ASP CA C 56.970 0.039 1 611 153 53 ASP CB C 40.069 0.034 1 612 153 53 ASP N N 119.249 0.023 1 613 154 54 ALA H H 7.975 0.003 1 614 154 54 ALA HA H 4.226 0.002 1 615 154 54 ALA HB H 1.584 0.003 1 616 154 54 ALA C C 179.213 0.000 1 617 154 54 ALA CA C 54.369 0.024 1 618 154 54 ALA CB C 18.419 0.040 1 619 154 54 ALA N N 123.223 0.020 1 620 155 55 GLN H H 7.515 0.002 1 621 155 55 GLN HA H 4.368 0.004 1 622 155 55 GLN HB2 H 2.476 0.004 2 623 155 55 GLN HB3 H 1.728 0.005 2 624 155 55 GLN HG2 H 2.601 0.004 2 625 155 55 GLN HG3 H 2.289 0.005 2 626 155 55 GLN HE21 H 8.257 0.004 1 627 155 55 GLN HE22 H 7.275 0.007 1 628 155 55 GLN C C 174.147 0.000 1 629 155 55 GLN CA C 55.113 0.061 1 630 155 55 GLN CB C 28.405 0.035 1 631 155 55 GLN CG C 35.646 0.050 1 632 155 55 GLN N N 115.009 0.014 1 633 155 55 GLN NE2 N 111.630 0.044 1 634 156 56 ALA H H 7.154 0.003 1 635 156 56 ALA HA H 4.325 0.005 1 636 156 56 ALA HB H 1.424 0.004 1 637 156 56 ALA CA C 51.120 0.043 1 638 156 56 ALA CB C 17.981 0.038 1 639 156 56 ALA N N 124.424 0.016 1 640 157 57 PRO HA H 4.402 0.004 1 641 157 57 PRO HB2 H 2.286 0.002 2 642 157 57 PRO HB3 H 1.864 0.006 2 643 157 57 PRO HG2 H 2.044 0.002 1 644 157 57 PRO HG3 H 2.044 0.002 1 645 157 57 PRO HD2 H 3.772 0.003 2 646 157 57 PRO HD3 H 3.605 0.003 2 647 157 57 PRO C C 176.697 0.000 1 648 157 57 PRO CA C 62.984 0.031 1 649 157 57 PRO CB C 32.049 0.021 1 650 157 57 PRO CG C 27.523 0.034 1 651 157 57 PRO CD C 50.550 0.032 1 652 158 58 LYS H H 8.478 0.003 1 653 158 58 LYS HA H 4.373 0.007 1 654 158 58 LYS HB2 H 1.824 0.008 2 655 158 58 LYS HB3 H 1.748 0.003 2 656 158 58 LYS HG2 H 1.476 0.002 2 657 158 58 LYS HG3 H 1.430 0.007 2 658 158 58 LYS HD2 H 1.691 0.002 1 659 158 58 LYS HD3 H 1.691 0.002 1 660 158 58 LYS HE2 H 3.026 0.002 1 661 158 58 LYS HE3 H 3.026 0.002 1 662 158 58 LYS CA C 55.823 0.052 1 663 158 58 LYS CB C 33.157 0.061 1 664 158 58 LYS CG C 24.681 0.044 1 665 158 58 LYS CD C 28.968 0.065 1 666 158 58 LYS CE C 42.349 0.028 1 667 158 58 LYS N N 122.801 0.042 1 stop_ save_