data_15510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N-terminal SH3 domain of human Nckalpha ; _BMRB_accession_number 15510 _BMRB_flat_file_name bmr15510.str _Entry_type original _Submission_date 2007-10-05 _Accession_date 2007-10-05 _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 Santiveri Clara M. . 2 Borroto Aldo . . 3 Simon Luis . . 4 Rico Manuel . . 5 Ortiz Angel R. . 6 Alarcon Balbino . . 7 Jimenez 'M. Angeles' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1017 "13C chemical shifts" 421 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-11 update BMRB 'complete entry citation' 2008-11-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Interaction between the N-terminal SH3 domain of Nckalpha and CD3varepsilon-derived peptides: Non-canonical and canonical recognition motifs.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18955169 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Santiveri Clara M. . 2 Borroto Aldo . . 3 Simon Luis . . 4 Rico Manuel . . 5 Alarcon Balbino . . 6 Jimenez 'M. Angeles' . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1794 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 110 _Page_last 117 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Nckalpha-SH3.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chain A' $Nckalpha-SH3.1 stop_ _System_molecular_weight 8280 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details Monomer save_ ######################## # Monomeric polymers # ######################## save_Nckalpha-SH3.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nckalpha-SH3.1 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'binding to the cytoplasmic tail of CD3epsilon' 'T cell activation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GSTMAEEVVVVAKFDYVAQQ EQELDIKKNERLWLLDDSKS WWRVRNSMNKTGFVPSNYVE RKNSARAAANSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 THR 4 MET 5 ALA 6 GLU 7 GLU 8 VAL 9 VAL 10 VAL 11 VAL 12 ALA 13 LYS 14 PHE 15 ASP 16 TYR 17 VAL 18 ALA 19 GLN 20 GLN 21 GLU 22 GLN 23 GLU 24 LEU 25 ASP 26 ILE 27 LYS 28 LYS 29 ASN 30 GLU 31 ARG 32 LEU 33 TRP 34 LEU 35 LEU 36 ASP 37 ASP 38 SER 39 LYS 40 SER 41 TRP 42 TRP 43 ARG 44 VAL 45 ARG 46 ASN 47 SER 48 MET 49 ASN 50 LYS 51 THR 52 GLY 53 PHE 54 VAL 55 PRO 56 SER 57 ASN 58 TYR 59 VAL 60 GLU 61 ARG 62 LYS 63 ASN 64 SER 65 ALA 66 ARG 67 ALA 68 ALA 69 ALA 70 ASN 71 SER 72 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 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 2JW4 "Nmr Solution Structure Of The N-Terminal Sh3 Domain Of Human Nckalpha" 100.00 72 100.00 100.00 2.28e-43 GB EAW79106 "NCK adaptor protein 1, isoform CRA_b [Homo sapiens]" 91.67 170 96.97 98.48 4.69e-37 GB EAW79107 "NCK adaptor protein 1, isoform CRA_c [Homo sapiens]" 91.67 87 96.97 98.48 8.73e-38 REF XP_003931007 "PREDICTED: cytoplasmic protein NCK1 isoform X1 [Saimiri boliviensis boliviensis]" 91.67 377 96.97 98.48 3.30e-35 REF XP_004278992 "PREDICTED: cytoplasmic protein NCK1 [Orcinus orca]" 91.67 377 96.97 98.48 2.77e-35 REF XP_004314905 "PREDICTED: cytoplasmic protein NCK1 isoform 1 [Tursiops truncatus]" 91.67 377 96.97 98.48 2.77e-35 REF XP_004314906 "PREDICTED: cytoplasmic protein NCK1 isoform 2 [Tursiops truncatus]" 91.67 377 96.97 98.48 2.77e-35 REF XP_004588395 "PREDICTED: cytoplasmic protein NCK1 [Ochotona princeps]" 91.67 377 96.97 98.48 3.10e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nckalpha-SH3.1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Nckalpha-SH3.1 'recombinant technology' . Escherichia coli . pGEX4T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate buffer, pH 5.7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nckalpha-SH3.1 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate buffer, pH 5.7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nckalpha-SH3.1 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' D2O 100 % '[U-100% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate buffer, pH 5.7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nckalpha-SH3.1 1 mM '[U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate buffer, pH 5.7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nckalpha-SH3.1 1.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate buffer, pH 5.7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nckalpha-SH3.1 1.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' D2O 100 % '[U-100% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_PROMOTIF _Saveframe_category software _Name PROMOTIF _Version . loop_ _Vendor _Address _Electronic_address '(PROMOTIF)-Hutchinson and Thornton' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Spectrometer equipped with a z-gradient cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_CBCANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_4 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_4 save_ save_3D_HACANH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACANH' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ save_3D_HC(C)H-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(C)H-TOCSY' _Sample_label $sample_5 save_ save_3D_(H)CCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_5 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' 0.05 . M pH 5.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS as a internal reference' 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-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'chain A' _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 4.60 0.01 1 2 2 2 SER HB2 H 3.91 0.01 2 3 2 2 SER HB3 H 3.88 0.01 2 4 3 3 THR H H 8.34 0.01 1 5 3 3 THR HA H 4.38 0.01 1 6 3 3 THR HB H 4.24 0.01 1 7 3 3 THR HG2 H 1.21 0.01 1 8 4 4 MET H H 8.43 0.01 1 9 4 4 MET HA H 4.46 0.01 1 10 4 4 MET HB2 H 2.08 0.01 2 11 4 4 MET HB3 H 1.98 0.01 2 12 4 4 MET HG2 H 2.57 0.01 2 13 4 4 MET HG3 H 2.52 0.01 2 14 5 5 ALA H H 8.34 0.01 1 15 5 5 ALA HA H 4.30 0.01 1 16 5 5 ALA HB H 1.37 0.01 1 17 6 6 GLU H H 8.22 0.01 1 18 6 6 GLU HA H 4.30 0.01 1 19 6 6 GLU HB2 H 2.03 0.01 2 20 6 6 GLU HB3 H 1.92 0.01 2 21 6 6 GLU HG2 H 2.25 0.01 2 22 6 6 GLU HG3 H 2.25 0.01 2 23 7 7 GLU H H 8.47 0.01 1 24 7 7 GLU HA H 4.44 0.01 1 25 7 7 GLU HB2 H 2.10 0.01 2 26 7 7 GLU HB3 H 2.02 0.01 2 27 7 7 GLU HG2 H 2.30 0.01 2 28 7 7 GLU HG3 H 2.25 0.01 2 29 8 8 VAL H H 8.50 0.01 1 30 8 8 VAL HA H 4.21 0.01 1 31 8 8 VAL HB H 2.09 0.01 1 32 8 8 VAL HG1 H 0.94 0.01 2 33 8 8 VAL HG2 H 0.87 0.01 2 34 9 9 VAL H H 8.36 0.01 1 35 9 9 VAL HA H 4.43 0.01 1 36 9 9 VAL HB H 1.76 0.01 1 37 9 9 VAL HG1 H 0.61 0.01 2 38 9 9 VAL HG2 H 0.57 0.01 2 39 10 10 VAL H H 8.89 0.01 1 40 10 10 VAL HA H 4.98 0.01 1 41 10 10 VAL HB H 1.99 0.01 1 42 10 10 VAL HG1 H 0.92 0.01 2 43 10 10 VAL HG2 H 0.71 0.01 2 44 11 11 VAL H H 8.54 0.01 1 45 11 11 VAL HA H 5.00 0.01 1 46 11 11 VAL HB H 1.74 0.01 1 47 11 11 VAL HG1 H 0.76 0.01 2 48 11 11 VAL HG2 H 0.76 0.01 2 49 12 12 ALA H H 8.76 0.01 1 50 12 12 ALA HA H 4.58 0.01 1 51 12 12 ALA HB H 1.59 0.01 1 52 13 13 LYS H H 9.37 0.01 1 53 13 13 LYS HA H 3.85 0.01 1 54 13 13 LYS HB2 H 0.87 0.01 2 55 13 13 LYS HB3 H 0.75 0.01 2 56 13 13 LYS HD2 H 1.36 0.01 2 57 13 13 LYS HD3 H 1.28 0.01 2 58 13 13 LYS HE2 H 2.65 0.01 2 59 13 13 LYS HE3 H 2.65 0.01 2 60 13 13 LYS HG2 H 0.94 0.01 2 61 13 13 LYS HG3 H 0.89 0.01 2 62 14 14 PHE H H 7.14 0.01 1 63 14 14 PHE HA H 4.81 0.01 1 64 14 14 PHE HB2 H 3.36 0.01 2 65 14 14 PHE HB3 H 2.51 0.01 2 66 14 14 PHE HD1 H 6.74 0.01 3 67 14 14 PHE HD2 H 6.74 0.01 3 68 14 14 PHE HE1 H 7.07 0.01 3 69 14 14 PHE HE2 H 7.07 0.01 3 70 14 14 PHE HZ H 7.12 0.01 1 71 15 15 ASP H H 8.36 0.01 1 72 15 15 ASP HA H 4.79 0.01 1 73 15 15 ASP HB2 H 2.77 0.01 2 74 15 15 ASP HB3 H 2.63 0.01 2 75 16 16 TYR H H 8.85 0.01 1 76 16 16 TYR HA H 4.75 0.01 1 77 16 16 TYR HB2 H 2.94 0.01 2 78 16 16 TYR HB3 H 2.94 0.01 2 79 16 16 TYR HD1 H 7.06 0.01 3 80 16 16 TYR HD2 H 7.06 0.01 3 81 16 16 TYR HE1 H 6.89 0.01 3 82 16 16 TYR HE2 H 6.89 0.01 3 83 17 17 VAL H H 7.19 0.01 1 84 17 17 VAL HA H 4.15 0.01 1 85 17 17 VAL HB H 1.61 0.01 1 86 17 17 VAL HG1 H 0.85 0.01 2 87 17 17 VAL HG2 H 0.81 0.01 2 88 18 18 ALA H H 8.64 0.01 1 89 18 18 ALA HA H 4.23 0.01 1 90 18 18 ALA HB H 1.29 0.01 1 91 19 19 GLN H H 9.09 0.01 1 92 19 19 GLN HA H 4.31 0.01 1 93 19 19 GLN HB2 H 2.35 0.01 2 94 19 19 GLN HB3 H 2.21 0.01 2 95 19 19 GLN HE21 H 7.39 0.01 2 96 19 19 GLN HE22 H 6.91 0.01 2 97 19 19 GLN HG2 H 2.57 0.01 2 98 19 19 GLN HG3 H 2.49 0.01 2 99 20 20 GLN H H 7.21 0.01 1 100 20 20 GLN HA H 4.59 0.01 1 101 20 20 GLN HB2 H 2.36 0.01 2 102 20 20 GLN HB3 H 1.70 0.01 2 103 20 20 GLN HE21 H 7.50 0.01 2 104 20 20 GLN HE22 H 6.64 0.01 2 105 20 20 GLN HG2 H 2.25 0.01 2 106 20 20 GLN HG3 H 2.20 0.01 2 107 21 21 GLU H H 8.98 0.01 1 108 21 21 GLU HA H 4.10 0.01 1 109 21 21 GLU HB2 H 2.13 0.01 2 110 21 21 GLU HB3 H 2.08 0.01 2 111 21 21 GLU HG2 H 2.37 0.01 2 112 21 21 GLU HG3 H 2.37 0.01 2 113 22 22 GLN H H 8.46 0.01 1 114 22 22 GLN HA H 4.55 0.01 1 115 22 22 GLN HB2 H 2.39 0.01 2 116 22 22 GLN HB3 H 2.30 0.01 2 117 22 22 GLN HE21 H 7.47 0.01 2 118 22 22 GLN HE22 H 6.69 0.01 2 119 22 22 GLN HG2 H 2.37 0.01 2 120 22 22 GLN HG3 H 2.37 0.01 2 121 23 23 GLU H H 7.73 0.01 1 122 23 23 GLU HA H 5.33 0.01 1 123 23 23 GLU HB2 H 2.58 0.01 2 124 23 23 GLU HB3 H 2.38 0.01 2 125 23 23 GLU HG2 H 2.34 0.01 2 126 23 23 GLU HG3 H 2.12 0.01 2 127 24 24 LEU H H 7.91 0.01 1 128 24 24 LEU HA H 4.68 0.01 1 129 24 24 LEU HB2 H 1.55 0.01 2 130 24 24 LEU HB3 H 0.76 0.01 2 131 24 24 LEU HD1 H 0.76 0.01 2 132 24 24 LEU HD2 H 0.65 0.01 2 133 24 24 LEU HG H 1.59 0.01 1 134 25 25 ASP H H 7.64 0.01 1 135 25 25 ASP HA H 5.15 0.01 1 136 25 25 ASP HB2 H 2.73 0.01 2 137 25 25 ASP HB3 H 2.57 0.01 2 138 26 26 ILE H H 8.93 0.01 1 139 26 26 ILE HA H 5.12 0.01 1 140 26 26 ILE HB H 1.88 0.01 1 141 26 26 ILE HD1 H 0.91 0.01 1 142 26 26 ILE HG12 H 1.78 0.01 2 143 26 26 ILE HG13 H 1.48 0.01 2 144 26 26 ILE HG2 H 0.91 0.01 1 145 27 27 LYS H H 8.94 0.01 1 146 27 27 LYS HA H 5.09 0.01 1 147 27 27 LYS HB2 H 1.78 0.01 2 148 27 27 LYS HB3 H 1.68 0.01 2 149 27 27 LYS HD2 H 1.72 0.01 2 150 27 27 LYS HD3 H 1.66 0.01 2 151 27 27 LYS HE2 H 3.04 0.01 2 152 27 27 LYS HE3 H 3.01 0.01 2 153 27 27 LYS HG2 H 1.48 0.01 2 154 27 27 LYS HG3 H 1.48 0.01 2 155 28 28 LYS H H 8.99 0.01 1 156 28 28 LYS HA H 3.11 0.01 1 157 28 28 LYS HB2 H 1.62 0.01 2 158 28 28 LYS HB3 H 1.59 0.01 2 159 28 28 LYS HD2 H 1.69 0.01 2 160 28 28 LYS HD3 H 1.69 0.01 2 161 28 28 LYS HE2 H 3.00 0.01 2 162 28 28 LYS HE3 H 3.00 0.01 2 163 28 28 LYS HG2 H 1.15 0.01 2 164 28 28 LYS HG3 H 1.15 0.01 2 165 29 29 ASN H H 8.69 0.01 1 166 29 29 ASN HA H 4.17 0.01 1 167 29 29 ASN HB2 H 3.31 0.01 2 168 29 29 ASN HB3 H 2.96 0.01 2 169 29 29 ASN HD21 H 7.64 0.01 2 170 29 29 ASN HD22 H 7.01 0.01 2 171 30 30 GLU H H 8.65 0.01 1 172 30 30 GLU HA H 4.17 0.01 1 173 30 30 GLU HB2 H 2.34 0.01 2 174 30 30 GLU HB3 H 2.09 0.01 2 175 30 30 GLU HG2 H 2.34 0.01 2 176 30 30 GLU HG3 H 2.34 0.01 2 177 31 31 ARG H H 8.50 0.01 1 178 31 31 ARG HA H 4.58 0.01 1 179 31 31 ARG HB2 H 1.66 0.01 2 180 31 31 ARG HB3 H 1.49 0.01 2 181 31 31 ARG HD2 H 3.06 0.01 2 182 31 31 ARG HD3 H 3.02 0.01 2 183 31 31 ARG HE H 7.13 0.01 1 184 31 31 ARG HG2 H 1.50 0.01 2 185 31 31 ARG HG3 H 1.22 0.01 2 186 32 32 LEU H H 8.86 0.01 1 187 32 32 LEU HA H 4.84 0.01 1 188 32 32 LEU HB2 H 1.41 0.01 2 189 32 32 LEU HB3 H 1.31 0.01 2 190 32 32 LEU HD1 H 0.90 0.01 2 191 32 32 LEU HD2 H 0.80 0.01 2 192 32 32 LEU HG H 1.58 0.01 1 193 33 33 TRP H H 9.16 0.01 1 194 33 33 TRP HA H 5.10 0.01 1 195 33 33 TRP HB2 H 3.04 0.01 2 196 33 33 TRP HB3 H 3.04 0.01 2 197 33 33 TRP HD1 H 6.99 0.01 1 198 33 33 TRP HE1 H 10.21 0.01 1 199 33 33 TRP HE3 H 7.66 0.01 1 200 33 33 TRP HH2 H 7.14 0.01 1 201 33 33 TRP HZ2 H 7.42 0.01 1 202 33 33 TRP HZ3 H 6.85 0.01 1 203 34 34 LEU H H 9.13 0.01 1 204 34 34 LEU HA H 4.33 0.01 1 205 34 34 LEU HB2 H 1.90 0.01 2 206 34 34 LEU HB3 H 1.17 0.01 2 207 34 34 LEU HD1 H 0.60 0.01 2 208 34 34 LEU HD2 H 0.38 0.01 2 209 34 34 LEU HG H 1.17 0.01 1 210 35 35 LEU H H 9.02 0.01 1 211 35 35 LEU HA H 4.61 0.01 1 212 35 35 LEU HB2 H 1.55 0.01 2 213 35 35 LEU HB3 H 1.25 0.01 2 214 35 35 LEU HD1 H 0.78 0.01 2 215 35 35 LEU HD2 H 0.78 0.01 2 216 35 35 LEU HG H 1.63 0.01 1 217 36 36 ASP H H 7.46 0.01 1 218 36 36 ASP HA H 4.76 0.01 1 219 36 36 ASP HB2 H 2.79 0.01 2 220 36 36 ASP HB3 H 2.73 0.01 2 221 37 37 ASP H H 8.33 0.01 1 222 37 37 ASP HA H 3.94 0.01 1 223 37 37 ASP HB2 H 1.89 0.01 2 224 37 37 ASP HB3 H 1.11 0.01 2 225 38 38 SER H H 8.46 0.01 1 226 38 38 SER HA H 4.21 0.01 1 227 38 38 SER HB2 H 4.05 0.01 2 228 38 38 SER HB3 H 4.05 0.01 2 229 39 39 LYS H H 8.45 0.01 1 230 39 39 LYS HA H 4.90 0.01 1 231 39 39 LYS HB2 H 2.30 0.01 2 232 39 39 LYS HB3 H 2.21 0.01 2 233 39 39 LYS HD2 H 1.79 0.01 2 234 39 39 LYS HD3 H 1.76 0.01 2 235 39 39 LYS HE2 H 3.06 0.01 2 236 39 39 LYS HE3 H 3.06 0.01 2 237 39 39 LYS HG2 H 1.68 0.01 2 238 39 39 LYS HG3 H 1.58 0.01 2 239 40 40 SER H H 8.35 0.01 1 240 40 40 SER HA H 4.31 0.01 1 241 40 40 SER HB2 H 4.00 0.01 2 242 40 40 SER HB3 H 3.95 0.01 2 243 41 41 TRP H H 7.44 0.01 1 244 41 41 TRP HA H 4.85 0.01 1 245 41 41 TRP HB2 H 3.04 0.01 2 246 41 41 TRP HB3 H 2.90 0.01 2 247 41 41 TRP HD1 H 7.19 0.01 1 248 41 41 TRP HE1 H 10.10 0.01 1 249 41 41 TRP HE3 H 6.98 0.01 1 250 41 41 TRP HH2 H 7.31 0.01 1 251 41 41 TRP HZ2 H 7.39 0.01 1 252 41 41 TRP HZ3 H 6.73 0.01 1 253 42 42 TRP H H 9.36 0.01 1 254 42 42 TRP HA H 5.44 0.01 1 255 42 42 TRP HB2 H 2.94 0.01 2 256 42 42 TRP HB3 H 2.84 0.01 2 257 42 42 TRP HD1 H 7.30 0.01 1 258 42 42 TRP HE1 H 9.88 0.01 1 259 42 42 TRP HE3 H 7.05 0.01 1 260 42 42 TRP HH2 H 7.25 0.01 1 261 42 42 TRP HZ2 H 7.59 0.01 1 262 42 42 TRP HZ3 H 6.75 0.01 1 263 43 43 ARG H H 8.81 0.01 1 264 43 43 ARG HA H 4.54 0.01 1 265 43 43 ARG HB2 H 1.70 0.01 2 266 43 43 ARG HB3 H 1.47 0.01 2 267 43 43 ARG HD2 H 2.94 0.01 2 268 43 43 ARG HD3 H 2.94 0.01 2 269 43 43 ARG HE H 7.30 0.01 1 270 43 43 ARG HG2 H 1.14 0.01 2 271 43 43 ARG HG3 H 0.70 0.01 2 272 44 44 VAL H H 9.21 0.01 1 273 44 44 VAL HA H 5.51 0.01 1 274 44 44 VAL HB H 2.15 0.01 1 275 44 44 VAL HG1 H 0.88 0.01 2 276 44 44 VAL HG2 H 0.88 0.01 2 277 45 45 ARG H H 9.26 0.01 1 278 45 45 ARG HA H 5.51 0.01 1 279 45 45 ARG HB2 H 1.96 0.01 2 280 45 45 ARG HB3 H 1.65 0.01 2 281 45 45 ARG HD2 H 3.21 0.01 2 282 45 45 ARG HD3 H 3.10 0.01 2 283 45 45 ARG HE H 6.99 0.01 1 284 45 45 ARG HG2 H 2.15 0.01 2 285 45 45 ARG HG3 H 1.44 0.01 2 286 46 46 ASN H H 8.82 0.01 1 287 46 46 ASN HA H 5.47 0.01 1 288 46 46 ASN HB2 H 3.83 0.01 2 289 46 46 ASN HB3 H 2.92 0.01 2 290 46 46 ASN HD21 H 9.21 0.01 2 291 46 46 ASN HD22 H 6.77 0.01 2 292 47 47 SER H H 9.73 0.01 1 293 47 47 SER HA H 4.32 0.01 1 294 47 47 SER HB2 H 4.23 0.01 2 295 47 47 SER HB3 H 4.23 0.01 2 296 48 48 MET H H 7.65 0.01 1 297 48 48 MET HA H 4.72 0.01 1 298 48 48 MET HB2 H 2.38 0.01 2 299 48 48 MET HB3 H 2.01 0.01 2 300 48 48 MET HE H 2.13 0.01 1 301 48 48 MET HG2 H 2.71 0.01 2 302 48 48 MET HG3 H 2.53 0.01 2 303 49 49 ASN H H 8.43 0.01 1 304 49 49 ASN HA H 4.20 0.01 1 305 49 49 ASN HB2 H 3.16 0.01 2 306 49 49 ASN HB3 H 2.96 0.01 2 307 49 49 ASN HD21 H 7.53 0.01 2 308 49 49 ASN HD22 H 6.78 0.01 2 309 50 50 LYS H H 8.09 0.01 1 310 50 50 LYS HA H 4.56 0.01 1 311 50 50 LYS HB2 H 1.86 0.01 2 312 50 50 LYS HB3 H 1.73 0.01 2 313 50 50 LYS HD2 H 1.73 0.01 2 314 50 50 LYS HD3 H 1.73 0.01 2 315 50 50 LYS HE2 H 3.08 0.01 2 316 50 50 LYS HE3 H 3.08 0.01 2 317 50 50 LYS HG2 H 1.56 0.01 2 318 50 50 LYS HG3 H 1.41 0.01 2 319 51 51 THR H H 8.31 0.01 1 320 51 51 THR HA H 5.73 0.01 1 321 51 51 THR HB H 3.88 0.01 1 322 51 51 THR HG2 H 1.06 0.01 1 323 52 52 GLY H H 8.63 0.01 1 324 52 52 GLY HA2 H 4.09 0.01 2 325 52 52 GLY HA3 H 3.92 0.01 2 326 53 53 PHE H H 9.02 0.01 1 327 53 53 PHE HA H 5.86 0.01 1 328 53 53 PHE HB2 H 3.21 0.01 2 329 53 53 PHE HB3 H 2.75 0.01 2 330 53 53 PHE HD1 H 7.16 0.01 3 331 53 53 PHE HD2 H 7.16 0.01 3 332 53 53 PHE HE1 H 7.46 0.01 3 333 53 53 PHE HE2 H 7.46 0.01 3 334 53 53 PHE HZ H 7.40 0.01 1 335 54 54 VAL H H 9.15 0.01 1 336 54 54 VAL HB H 1.74 0.01 1 337 54 54 VAL HG1 H 1.08 0.01 2 338 54 54 VAL HG2 H 0.71 0.01 2 339 55 55 PRO HA H 3.23 0.01 1 340 55 55 PRO HB2 H 1.29 0.01 2 341 55 55 PRO HB3 H 1.29 0.01 2 342 55 55 PRO HD2 H 2.28 0.01 2 343 55 55 PRO HD3 H 2.01 0.01 2 344 55 55 PRO HG2 H 0.56 0.01 2 345 55 55 PRO HG3 H 0.23 0.01 2 346 56 56 SER H H 7.79 0.01 1 347 57 57 ASN HA H 4.48 0.01 1 348 57 57 ASN HB2 H 2.85 0.01 2 349 57 57 ASN HB3 H 2.65 0.01 2 350 57 57 ASN HD21 H 7.49 0.01 2 351 57 57 ASN HD22 H 6.69 0.01 2 352 58 58 TYR H H 7.95 0.01 1 353 58 58 TYR HA H 4.46 0.01 1 354 58 58 TYR HB2 H 3.21 0.01 2 355 58 58 TYR HB3 H 3.03 0.01 2 356 58 58 TYR HD1 H 7.01 0.01 3 357 58 58 TYR HD2 H 7.01 0.01 3 358 58 58 TYR HE1 H 6.73 0.01 3 359 58 58 TYR HE2 H 6.73 0.01 3 360 59 59 VAL H H 7.30 0.01 1 361 59 59 VAL HA H 5.08 0.01 1 362 59 59 VAL HB H 1.84 0.01 1 363 59 59 VAL HG1 H 0.73 0.01 2 364 59 59 VAL HG2 H 0.71 0.01 2 365 60 60 GLU H H 8.67 0.01 1 366 60 60 GLU HA H 4.78 0.01 1 367 60 60 GLU HB2 H 1.95 0.01 2 368 60 60 GLU HB3 H 1.80 0.01 2 369 60 60 GLU HG2 H 2.10 0.01 2 370 60 60 GLU HG3 H 2.10 0.01 2 371 61 61 ARG H H 9.08 0.01 1 372 61 61 ARG HA H 4.54 0.01 1 373 61 61 ARG HB2 H 1.96 0.01 2 374 61 61 ARG HB3 H 1.74 0.01 2 375 61 61 ARG HD2 H 3.15 0.01 2 376 61 61 ARG HD3 H 3.15 0.01 2 377 61 61 ARG HE H 7.25 0.01 1 378 61 61 ARG HG2 H 1.73 0.01 2 379 61 61 ARG HG3 H 1.55 0.01 2 380 62 62 LYS H H 8.54 0.01 1 381 62 62 LYS HA H 4.37 0.01 1 382 62 62 LYS HB2 H 1.77 0.01 2 383 62 62 LYS HB3 H 1.64 0.01 2 384 62 62 LYS HD2 H 1.60 0.01 2 385 62 62 LYS HD3 H 1.60 0.01 2 386 62 62 LYS HE2 H 2.92 0.01 2 387 62 62 LYS HE3 H 2.87 0.01 2 388 62 62 LYS HG2 H 1.36 0.01 2 389 62 62 LYS HG3 H 1.36 0.01 2 390 63 63 ASN H H 8.66 0.01 1 391 63 63 ASN HA H 4.76 0.01 1 392 63 63 ASN HB2 H 2.85 0.01 2 393 63 63 ASN HB3 H 2.78 0.01 2 394 63 63 ASN HD21 H 7.64 0.01 2 395 63 63 ASN HD22 H 6.96 0.01 2 396 64 64 SER H H 8.38 0.01 1 397 64 64 SER HA H 4.42 0.01 1 398 64 64 SER HB2 H 3.90 0.01 2 399 64 64 SER HB3 H 3.85 0.01 2 400 65 65 ALA H H 8.38 0.01 1 401 65 65 ALA HA H 4.31 0.01 1 402 65 65 ALA HB H 1.39 0.01 1 403 66 66 ARG H H 8.24 0.01 1 404 66 66 ARG HA H 4.29 0.01 1 405 66 66 ARG HB2 H 1.85 0.01 2 406 66 66 ARG HB3 H 1.74 0.01 2 407 66 66 ARG HD2 H 3.21 0.01 2 408 66 66 ARG HD3 H 3.21 0.01 2 409 66 66 ARG HG2 H 1.65 0.01 2 410 66 66 ARG HG3 H 1.65 0.01 2 411 67 67 ALA H H 8.29 0.01 1 412 67 67 ALA HA H 4.29 0.01 5 413 67 67 ALA HB H 1.39 0.01 5 414 68 68 ALA H H 8.27 0.01 1 415 68 68 ALA HA H 4.29 0.01 5 416 68 68 ALA HB H 1.39 0.01 5 417 69 69 ALA H H 8.24 0.01 1 418 69 69 ALA HA H 4.32 0.01 1 419 69 69 ALA HB H 1.38 0.01 1 420 70 70 ASN H H 8.39 0.01 1 421 70 70 ASN HA H 4.75 0.01 1 422 70 70 ASN HB2 H 2.88 0.01 2 423 70 70 ASN HB3 H 2.79 0.01 2 424 71 71 SER H H 8.25 0.01 1 425 71 71 SER HA H 4.52 0.01 1 426 71 71 SER HB2 H 3.93 0.01 2 427 71 71 SER HB3 H 3.87 0.01 2 428 72 72 SER H H 8.04 0.01 1 429 72 72 SER HA H 4.30 0.01 1 430 72 72 SER HB2 H 3.87 0.01 2 431 72 72 SER HB3 H 3.87 0.01 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 412 415 '413,413,413,416,416,416' stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D CBCANH' '3D HBHA(CO)NH' '3D HACANH' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'chain A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.91 0.011 2 2 1 1 GLY HA3 H 3.91 0.011 2 3 1 1 GLY C C 170.3 0.13 1 4 1 1 GLY CA C 43.4 0.13 1 5 2 2 SER H H 8.72 0.011 1 6 2 2 SER HA H 4.60 0.011 1 7 2 2 SER HB2 H 3.90 0.011 2 8 2 2 SER HB3 H 3.90 0.011 2 9 2 2 SER C C 174.8 0.13 1 10 2 2 SER CA C 58.3 0.13 1 11 2 2 SER CB C 64.0 0.13 1 12 2 2 SER N N 115.9 0.13 1 13 3 3 THR H H 8.34 0.011 1 14 3 3 THR HA H 4.39 0.011 1 15 3 3 THR HB H 4.26 0.011 1 16 3 3 THR C C 174.6 0.13 1 17 3 3 THR CA C 62.0 0.13 1 18 3 3 THR CB C 69.8 0.13 1 19 3 3 THR N N 116.1 0.13 1 20 4 4 MET H H 8.43 0.011 1 21 4 4 MET HA H 4.46 0.011 1 22 4 4 MET HB2 H 2.08 0.011 2 23 4 4 MET HB3 H 1.98 0.011 2 24 4 4 MET C C 175.8 0.13 1 25 4 4 MET CA C 55.6 0.13 1 26 4 4 MET CB C 33.0 0.13 1 27 4 4 MET N N 122.9 0.13 1 28 5 5 ALA H H 8.33 0.011 1 29 5 5 ALA HA H 4.31 0.011 1 30 5 5 ALA HB H 1.38 0.011 1 31 5 5 ALA C C 177.5 0.13 1 32 5 5 ALA CA C 52.6 0.13 1 33 5 5 ALA CB C 19.2 0.13 1 34 5 5 ALA N N 125.6 0.13 1 35 6 6 GLU H H 8.22 0.011 1 36 6 6 GLU HA H 4.31 0.011 1 37 6 6 GLU HB2 H 2.03 0.011 2 38 6 6 GLU HB3 H 1.93 0.011 2 39 6 6 GLU C C 176.2 0.13 1 40 6 6 GLU CA C 56.1 0.13 1 41 6 6 GLU CB C 30.6 0.13 1 42 6 6 GLU N N 119.9 0.13 1 43 7 7 GLU H H 8.45 0.011 1 44 7 7 GLU HA H 4.44 0.011 1 45 7 7 GLU HB2 H 2.09 0.011 2 46 7 7 GLU HB3 H 2.02 0.011 2 47 7 7 GLU C C 176.0 0.13 1 48 7 7 GLU CA C 56.5 0.13 1 49 7 7 GLU CB C 30.7 0.13 1 50 7 7 GLU N N 122.4 0.13 1 51 8 8 VAL H H 8.49 0.011 1 52 8 8 VAL HA H 4.21 0.011 1 53 8 8 VAL HB H 2.09 0.011 1 54 8 8 VAL C C 175.9 0.13 1 55 8 8 VAL CA C 62.2 0.13 1 56 8 8 VAL CB C 33.3 0.13 1 57 8 8 VAL N N 123.4 0.13 1 58 9 9 VAL H H 8.36 0.011 1 59 9 9 VAL HA H 4.43 0.011 1 60 9 9 VAL HB H 1.75 0.011 1 61 9 9 VAL C C 176.3 0.13 1 62 9 9 VAL CA C 61.7 0.13 1 63 9 9 VAL CB C 33.0 0.13 1 64 9 9 VAL N N 126.8 0.13 1 65 10 10 VAL H H 8.90 0.011 1 66 10 10 VAL HA H 4.98 0.011 1 67 10 10 VAL HB H 1.98 0.011 1 68 10 10 VAL C C 173.4 0.13 1 69 10 10 VAL CA C 58.3 0.13 1 70 10 10 VAL CB C 35.1 0.13 1 71 10 10 VAL N N 119.7 0.13 1 72 11 11 VAL H H 8.55 0.011 1 73 11 11 VAL HA H 5.00 0.011 1 74 11 11 VAL HB H 1.74 0.011 1 75 11 11 VAL C C 176.7 0.13 1 76 11 11 VAL CA C 59.6 0.13 1 77 11 11 VAL CB C 35.1 0.13 1 78 11 11 VAL N N 118.7 0.13 1 79 12 12 ALA H H 8.77 0.011 1 80 12 12 ALA HA H 4.58 0.011 1 81 12 12 ALA HB H 1.59 0.011 1 82 12 12 ALA C C 178.6 0.13 1 83 12 12 ALA CA C 52.8 0.13 1 84 12 12 ALA CB C 19.9 0.13 1 85 12 12 ALA N N 128.5 0.13 1 86 13 13 LYS H H 9.37 0.011 1 87 13 13 LYS HA H 3.85 0.011 1 88 13 13 LYS HB2 H 0.86 0.011 2 89 13 13 LYS HB3 H 0.75 0.011 2 90 13 13 LYS C C 174.7 0.13 1 91 13 13 LYS CA C 57.3 0.13 1 92 13 13 LYS CB C 33.8 0.13 1 93 13 13 LYS N N 126.7 0.13 1 94 14 14 PHE H H 7.14 0.011 1 95 14 14 PHE HA H 4.80 0.011 1 96 14 14 PHE HB2 H 3.37 0.011 2 97 14 14 PHE HB3 H 2.52 0.011 2 98 14 14 PHE C C 173.6 0.13 1 99 14 14 PHE CA C 53.7 0.13 1 100 14 14 PHE CB C 43.7 0.13 1 101 14 14 PHE N N 111.6 0.13 1 102 15 15 ASP H H 8.36 0.011 1 103 15 15 ASP HA H 4.79 0.011 1 104 15 15 ASP HB2 H 2.77 0.011 2 105 15 15 ASP HB3 H 2.63 0.011 2 106 15 15 ASP C C 176.4 0.13 1 107 15 15 ASP CA C 54.7 0.13 1 108 15 15 ASP CB C 41.6 0.13 1 109 15 15 ASP N N 117.4 0.13 1 110 16 16 TYR H H 8.86 0.011 1 111 16 16 TYR HA H 4.75 0.011 1 112 16 16 TYR HB2 H 2.98 0.011 2 113 16 16 TYR HB3 H 2.92 0.011 2 114 16 16 TYR C C 173.7 0.13 1 115 16 16 TYR CA C 59.5 0.13 1 116 16 16 TYR CB C 41.5 0.13 1 117 16 16 TYR N N 121.0 0.13 1 118 17 17 VAL H H 7.18 0.011 1 119 17 17 VAL HA H 4.15 0.011 1 120 17 17 VAL HB H 1.60 0.011 1 121 17 17 VAL C C 174.5 0.13 1 122 17 17 VAL CA C 60.6 0.13 1 123 17 17 VAL CB C 32.3 0.13 1 124 17 17 VAL N N 129.1 0.13 1 125 18 18 ALA H H 8.64 0.011 1 126 18 18 ALA HA H 4.23 0.011 1 127 18 18 ALA HB H 1.30 0.011 1 128 18 18 ALA C C 179.1 0.13 1 129 18 18 ALA CA C 53.3 0.13 1 130 18 18 ALA CB C 19.9 0.13 1 131 18 18 ALA N N 128.9 0.13 1 132 19 19 GLN H H 9.08 0.011 1 133 19 19 GLN HA H 4.32 0.011 1 134 19 19 GLN HB2 H 2.35 0.011 2 135 19 19 GLN HB3 H 2.20 0.011 2 136 19 19 GLN HE21 H 7.40 0.011 2 137 19 19 GLN HE22 H 6.91 0.011 2 138 19 19 GLN C C 175.5 0.13 1 139 19 19 GLN CA C 55.1 0.13 1 140 19 19 GLN CB C 31.2 0.13 1 141 19 19 GLN CG C 33.8 0.13 1 142 19 19 GLN N N 120.4 0.13 1 143 19 19 GLN NE2 N 114.2 0.13 1 144 20 20 GLN H H 7.22 0.011 1 145 20 20 GLN HA H 4.59 0.011 1 146 20 20 GLN HB2 H 2.36 0.011 2 147 20 20 GLN HB3 H 1.70 0.011 2 148 20 20 GLN HE21 H 7.50 0.011 2 149 20 20 GLN HE22 H 6.64 0.011 2 150 20 20 GLN C C 176.8 0.13 1 151 20 20 GLN CA C 53.9 0.13 1 152 20 20 GLN CB C 32.4 0.13 1 153 20 20 GLN N N 114.5 0.13 1 154 20 20 GLN NE2 N 111.8 0.13 1 155 21 21 GLU H H 8.98 0.011 1 156 21 21 GLU HA H 4.09 0.011 1 157 21 21 GLU HB2 H 2.10 0.011 2 158 21 21 GLU C C 176.9 0.13 1 159 21 21 GLU CA C 59.5 0.13 1 160 21 21 GLU CB C 29.7 0.13 1 161 21 21 GLU N N 121.6 0.13 1 162 22 22 GLN H H 8.47 0.011 1 163 22 22 GLN HA H 4.54 0.011 1 164 22 22 GLN HB2 H 2.40 0.011 2 165 22 22 GLN HB3 H 2.29 0.011 2 166 22 22 GLN HE21 H 7.47 0.011 2 167 22 22 GLN HE22 H 6.70 0.011 2 168 22 22 GLN C C 176.7 0.13 1 169 22 22 GLN CA C 56.7 0.13 1 170 22 22 GLN CB C 28.0 0.13 1 171 22 22 GLN CG C 33.8 0.13 1 172 22 22 GLN N N 113.6 0.13 1 173 22 22 GLN NE2 N 111.9 0.13 1 174 23 23 GLU H H 7.73 0.011 1 175 23 23 GLU HA H 5.34 0.011 1 176 23 23 GLU HB2 H 2.58 0.011 2 177 23 23 GLU HB3 H 2.35 0.011 2 178 23 23 GLU C C 174.7 0.13 1 179 23 23 GLU CA C 55.6 0.13 1 180 23 23 GLU CB C 32.4 0.13 1 181 23 23 GLU N N 120.2 0.13 1 182 24 24 LEU H H 7.90 0.011 1 183 24 24 LEU HA H 4.68 0.011 1 184 24 24 LEU HB2 H 1.56 0.011 2 185 24 24 LEU HB3 H 0.77 0.011 2 186 24 24 LEU C C 174.3 0.13 1 187 24 24 LEU CA C 53.2 0.13 1 188 24 24 LEU CB C 46.5 0.13 1 189 24 24 LEU N N 122.4 0.13 1 190 25 25 ASP H H 7.64 0.011 1 191 25 25 ASP HA H 5.16 0.011 1 192 25 25 ASP HB2 H 2.74 0.011 2 193 25 25 ASP HB3 H 2.58 0.011 2 194 25 25 ASP C C 176.8 0.13 1 195 25 25 ASP CA C 54.2 0.13 1 196 25 25 ASP CB C 42.3 0.13 1 197 25 25 ASP N N 121.4 0.13 1 198 26 26 ILE H H 8.93 0.011 1 199 26 26 ILE HA H 5.12 0.011 1 200 26 26 ILE HB H 1.88 0.011 1 201 26 26 ILE C C 175.2 0.13 1 202 26 26 ILE CA C 59.7 0.13 1 203 26 26 ILE CB C 42.4 0.13 1 204 26 26 ILE N N 115.6 0.13 1 205 27 27 LYS H H 8.93 0.011 1 206 27 27 LYS HA H 5.09 0.011 1 207 27 27 LYS HB2 H 1.78 0.011 2 208 27 27 LYS HB3 H 1.70 0.011 2 209 27 27 LYS C C 175.3 0.13 1 210 27 27 LYS CA C 52.9 0.13 1 211 27 27 LYS CB C 35.4 0.13 1 212 27 27 LYS N N 123.0 0.13 1 213 28 28 LYS H H 8.99 0.011 1 214 28 28 LYS HA H 3.11 0.011 1 215 28 28 LYS HB2 H 1.60 0.011 2 216 28 28 LYS C C 177.0 0.13 1 217 28 28 LYS CA C 59.2 0.13 1 218 28 28 LYS CB C 32.6 0.13 1 219 28 28 LYS N N 121.2 0.13 1 220 29 29 ASN H H 8.70 0.011 1 221 29 29 ASN HA H 4.18 0.011 1 222 29 29 ASN HB2 H 3.31 0.011 2 223 29 29 ASN HB3 H 2.95 0.011 2 224 29 29 ASN HD21 H 7.64 0.011 2 225 29 29 ASN HD22 H 7.00 0.011 2 226 29 29 ASN C C 174.2 0.13 1 227 29 29 ASN CA C 55.9 0.13 1 228 29 29 ASN CB C 37.4 0.13 1 229 29 29 ASN N N 118.3 0.13 1 230 29 29 ASN ND2 N 113.7 0.13 1 231 30 30 GLU H H 8.66 0.011 1 232 30 30 GLU HA H 4.16 0.011 1 233 30 30 GLU HB2 H 2.34 0.011 2 234 30 30 GLU HB3 H 2.08 0.011 2 235 30 30 GLU C C 175.2 0.13 1 236 30 30 GLU CA C 57.7 0.13 1 237 30 30 GLU CB C 31.8 0.13 1 238 30 30 GLU N N 124.2 0.13 1 239 31 31 ARG H H 8.49 0.011 1 240 31 31 ARG HA H 4.58 0.011 1 241 31 31 ARG HB2 H 1.66 0.011 2 242 31 31 ARG HB3 H 1.47 0.011 2 243 31 31 ARG HE H 7.11 0.011 1 244 31 31 ARG C C 175.0 0.13 1 245 31 31 ARG CA C 56.2 0.13 1 246 31 31 ARG CB C 30.8 0.13 1 247 31 31 ARG N N 125.0 0.13 1 248 31 31 ARG NE N 84.9 0.13 1 249 32 32 LEU H H 8.86 0.011 1 250 32 32 LEU HA H 4.84 0.011 1 251 32 32 LEU HB2 H 1.40 0.011 2 252 32 32 LEU HB3 H 1.31 0.011 2 253 32 32 LEU C C 174.4 0.13 1 254 32 32 LEU CA C 53.3 0.13 1 255 32 32 LEU CB C 46.3 0.13 1 256 32 32 LEU N N 125.6 0.13 1 257 33 33 TRP H H 9.16 0.011 1 258 33 33 TRP HA H 5.10 0.011 1 259 33 33 TRP HB2 H 3.05 0.011 2 260 33 33 TRP HB3 H 3.05 0.011 2 261 33 33 TRP HE1 H 10.22 0.011 1 262 33 33 TRP C C 176.0 0.13 1 263 33 33 TRP CA C 58.3 0.13 1 264 33 33 TRP CB C 31.0 0.13 1 265 33 33 TRP N N 121.0 0.13 1 266 33 33 TRP NE1 N 129.5 0.13 1 267 34 34 LEU H H 9.13 0.011 1 268 34 34 LEU HA H 4.33 0.011 1 269 34 34 LEU HB2 H 1.90 0.011 2 270 34 34 LEU HB3 H 1.17 0.011 2 271 34 34 LEU C C 175.4 0.13 1 272 34 34 LEU CA C 55.6 0.13 1 273 34 34 LEU CB C 43.7 0.13 1 274 34 34 LEU N N 125.1 0.13 1 275 35 35 LEU H H 9.02 0.011 1 276 35 35 LEU HA H 4.62 0.011 1 277 35 35 LEU HB2 H 1.55 0.011 2 278 35 35 LEU HB3 H 1.25 0.011 2 279 35 35 LEU C C 177.4 0.13 1 280 35 35 LEU CA C 55.4 0.13 1 281 35 35 LEU CB C 42.6 0.13 1 282 35 35 LEU N N 126.3 0.13 1 283 36 36 ASP H H 7.46 0.011 1 284 36 36 ASP HA H 4.76 0.011 1 285 36 36 ASP HB2 H 2.77 0.011 2 286 36 36 ASP HB3 H 2.72 0.011 2 287 36 36 ASP C C 175.0 0.13 1 288 36 36 ASP CA C 55.2 0.13 1 289 36 36 ASP CB C 43.4 0.13 1 290 36 36 ASP N N 115.4 0.13 1 291 37 37 ASP H H 8.33 0.011 1 292 37 37 ASP HA H 3.94 0.011 1 293 37 37 ASP HB2 H 1.90 0.011 2 294 37 37 ASP HB3 H 1.11 0.011 2 295 37 37 ASP C C 176.4 0.13 1 296 37 37 ASP CA C 52.2 0.13 1 297 37 37 ASP CB C 39.9 0.13 1 298 37 37 ASP N N 128.4 0.13 1 299 38 38 SER H H 8.47 0.011 1 300 38 38 SER HA H 4.21 0.011 1 301 38 38 SER HB2 H 4.05 0.011 2 302 38 38 SER HB3 H 4.05 0.011 2 303 38 38 SER C C 175.3 0.13 1 304 38 38 SER CA C 61.6 0.13 1 305 38 38 SER CB C 64.1 0.13 1 306 38 38 SER N N 115.7 0.13 1 307 39 39 LYS H H 8.44 0.011 1 308 39 39 LYS HA H 4.91 0.011 1 309 39 39 LYS HB2 H 2.31 0.011 2 310 39 39 LYS HB3 H 2.21 0.011 2 311 39 39 LYS C C 175.9 0.13 1 312 39 39 LYS CA C 55.0 0.13 1 313 39 39 LYS CB C 34.3 0.13 1 314 39 39 LYS N N 122.3 0.13 1 315 40 40 SER H H 8.36 0.011 1 316 40 40 SER HA H 4.31 0.011 1 317 40 40 SER HB2 H 4.00 0.011 2 318 40 40 SER HB3 H 3.96 0.011 2 319 40 40 SER C C 175.2 0.13 1 320 40 40 SER CA C 60.9 0.13 1 321 40 40 SER CB C 63.1 0.13 1 322 40 40 SER N N 112.6 0.13 1 323 41 41 TRP H H 7.44 0.011 1 324 41 41 TRP HA H 4.84 0.011 1 325 41 41 TRP HB2 H 3.02 0.011 2 326 41 41 TRP HB3 H 2.89 0.011 2 327 41 41 TRP HE1 H 10.09 0.011 1 328 41 41 TRP C C 175.5 0.13 1 329 41 41 TRP CA C 56.8 0.13 1 330 41 41 TRP CB C 29.6 0.13 1 331 41 41 TRP N N 121.3 0.13 1 332 41 41 TRP NE1 N 130.2 0.13 1 333 42 42 TRP H H 9.35 0.011 1 334 42 42 TRP HA H 5.44 0.011 1 335 42 42 TRP HB2 H 2.95 0.011 2 336 42 42 TRP HB3 H 2.83 0.011 2 337 42 42 TRP HE1 H 9.88 0.011 1 338 42 42 TRP C C 175.0 0.13 1 339 42 42 TRP CA C 54.3 0.13 1 340 42 42 TRP CB C 30.8 0.13 1 341 42 42 TRP N N 125.4 0.13 1 342 42 42 TRP NE1 N 130.0 0.13 1 343 43 43 ARG H H 8.81 0.011 1 344 43 43 ARG HA H 4.53 0.011 1 345 43 43 ARG HB2 H 1.70 0.011 2 346 43 43 ARG HB3 H 1.45 0.011 2 347 43 43 ARG HE H 7.30 0.011 1 348 43 43 ARG C C 175.6 0.13 1 349 43 43 ARG CA C 55.4 0.13 1 350 43 43 ARG CB C 32.2 0.13 1 351 43 43 ARG N N 124.2 0.13 1 352 43 43 ARG NE N 83.6 0.13 1 353 44 44 VAL H H 9.21 0.011 1 354 44 44 VAL HA H 5.51 0.011 1 355 44 44 VAL HB H 2.14 0.011 1 356 44 44 VAL C C 172.8 0.13 1 357 44 44 VAL CA C 58.8 0.13 1 358 44 44 VAL CB C 36.6 0.13 1 359 44 44 VAL N N 121.4 0.13 1 360 45 45 ARG H H 9.26 0.011 1 361 45 45 ARG HA H 5.51 0.011 1 362 45 45 ARG HB2 H 1.95 0.011 2 363 45 45 ARG HB3 H 1.66 0.011 2 364 45 45 ARG HE H 6.98 0.011 1 365 45 45 ARG C C 175.7 0.13 1 366 45 45 ARG CA C 53.7 0.13 1 367 45 45 ARG CB C 35.4 0.13 1 368 45 45 ARG N N 120.0 0.13 1 369 45 45 ARG NE N 82.9 0.13 1 370 46 46 ASN H H 8.82 0.011 1 371 46 46 ASN HA H 5.47 0.011 1 372 46 46 ASN HB2 H 3.85 0.011 2 373 46 46 ASN HB3 H 2.92 0.011 2 374 46 46 ASN HD21 H 9.21 0.011 2 375 46 46 ASN HD22 H 6.77 0.011 2 376 46 46 ASN C C 178.5 0.13 1 377 46 46 ASN CA C 50.6 0.13 1 378 46 46 ASN CB C 41.0 0.13 1 379 46 46 ASN N N 123.3 0.13 1 380 46 46 ASN ND2 N 113.7 0.13 1 381 47 47 SER H H 9.73 0.011 1 382 47 47 SER HA H 4.32 0.011 1 383 47 47 SER HB2 H 4.24 0.011 2 384 47 47 SER HB3 H 4.24 0.011 2 385 47 47 SER C C 175.2 0.13 1 386 47 47 SER CA C 61.5 0.13 1 387 47 47 SER CB C 63.1 0.13 1 388 47 47 SER N N 115.0 0.13 1 389 48 48 MET H H 7.65 0.011 1 390 48 48 MET HA H 4.73 0.011 1 391 48 48 MET HB2 H 2.38 0.011 2 392 48 48 MET HB3 H 2.02 0.011 2 393 48 48 MET C C 175.8 0.13 1 394 48 48 MET CA C 54.5 0.13 1 395 48 48 MET CB C 31.6 0.13 1 396 48 48 MET N N 120.3 0.13 1 397 49 49 ASN H H 8.43 0.011 1 398 49 49 ASN HA H 4.21 0.011 1 399 49 49 ASN HB2 H 3.17 0.011 2 400 49 49 ASN HB3 H 2.96 0.011 2 401 49 49 ASN HD21 H 7.52 0.011 2 402 49 49 ASN HD22 H 6.76 0.011 2 403 49 49 ASN C C 174.2 0.13 1 404 49 49 ASN CA C 54.9 0.13 1 405 49 49 ASN CB C 37.1 0.13 1 406 49 49 ASN N N 113.4 0.13 1 407 49 49 ASN ND2 N 112.5 0.13 1 408 50 50 LYS H H 8.09 0.011 1 409 50 50 LYS HA H 4.56 0.011 1 410 50 50 LYS HB2 H 1.86 0.011 2 411 50 50 LYS HB3 H 1.73 0.011 2 412 50 50 LYS C C 175.5 0.13 1 413 50 50 LYS CA C 55.6 0.13 1 414 50 50 LYS CB C 33.3 0.13 1 415 50 50 LYS N N 121.0 0.13 1 416 51 51 THR H H 8.31 0.011 1 417 51 51 THR HA H 5.73 0.011 1 418 51 51 THR HB H 3.88 0.011 1 419 51 51 THR C C 174.6 0.13 1 420 51 51 THR CA C 59.3 0.13 1 421 51 51 THR CB C 71.9 0.13 1 422 51 51 THR N N 113.8 0.13 1 423 52 52 GLY H H 8.63 0.011 1 424 52 52 GLY HA2 H 4.09 0.011 2 425 52 52 GLY HA3 H 3.92 0.011 2 426 52 52 GLY C C 170.5 0.13 1 427 52 52 GLY CA C 45.6 0.13 1 428 52 52 GLY N N 107.9 0.13 1 429 53 53 PHE H H 9.03 0.011 1 430 53 53 PHE HA H 5.85 0.011 1 431 53 53 PHE HB2 H 3.20 0.011 2 432 53 53 PHE HB3 H 2.74 0.011 2 433 53 53 PHE C C 176.4 0.13 1 434 53 53 PHE CA C 58.0 0.13 1 435 53 53 PHE CB C 42.8 0.13 1 436 53 53 PHE N N 118.2 0.13 1 437 54 54 VAL H H 9.15 0.011 1 438 54 54 VAL HA H 4.79 0.011 1 439 54 54 VAL CA C 57.6 0.13 1 440 54 54 VAL CB C 33.3 0.13 1 441 54 54 VAL N N 112.1 0.13 1 442 57 57 ASN HA H 4.48 0.011 1 443 57 57 ASN HB2 H 2.86 0.011 2 444 57 57 ASN HB3 H 2.65 0.011 2 445 57 57 ASN HD21 H 7.49 0.011 2 446 57 57 ASN HD22 H 6.68 0.011 2 447 57 57 ASN C C 175.5 0.13 1 448 57 57 ASN CA C 53.9 0.13 1 449 57 57 ASN CB C 36.6 0.13 1 450 57 57 ASN ND2 N 112.8 0.13 1 451 58 58 TYR H H 7.95 0.011 1 452 58 58 TYR HA H 4.46 0.011 1 453 58 58 TYR HB2 H 3.20 0.011 2 454 58 58 TYR HB3 H 3.03 0.011 2 455 58 58 TYR C C 175.2 0.13 1 456 58 58 TYR CA C 59.1 0.13 1 457 58 58 TYR CB C 38.1 0.13 1 458 58 58 TYR N N 118.4 0.13 1 459 59 59 VAL H H 7.30 0.011 1 460 59 59 VAL HA H 5.08 0.011 1 461 59 59 VAL HB H 1.84 0.011 1 462 59 59 VAL C C 173.1 0.13 1 463 59 59 VAL CA C 58.7 0.13 1 464 59 59 VAL CB C 35.5 0.13 1 465 59 59 VAL N N 111.8 0.13 1 466 60 60 GLU H H 8.68 0.011 1 467 60 60 GLU HA H 4.79 0.011 1 468 60 60 GLU HB2 H 1.95 0.011 2 469 60 60 GLU HB3 H 1.80 0.011 2 470 60 60 GLU C C 175.6 0.13 1 471 60 60 GLU CA C 54.4 0.13 1 472 60 60 GLU CB C 33.3 0.13 1 473 60 60 GLU N N 118.9 0.13 1 474 61 61 ARG H H 9.07 0.011 1 475 61 61 ARG HA H 4.54 0.011 1 476 61 61 ARG HB2 H 1.96 0.011 2 477 61 61 ARG HB3 H 1.74 0.011 2 478 61 61 ARG HE H 7.25 0.011 1 479 61 61 ARG C C 175.9 0.13 1 480 61 61 ARG CA C 56.5 0.13 1 481 61 61 ARG CB C 31.2 0.13 1 482 61 61 ARG N N 125.4 0.13 1 483 61 61 ARG NE N 84.0 0.13 1 484 62 62 LYS H H 8.54 0.011 1 485 62 62 LYS HA H 4.37 0.011 1 486 62 62 LYS HB2 H 1.77 0.011 2 487 62 62 LYS HB3 H 1.62 0.011 2 488 62 62 LYS C C 176.0 0.13 1 489 62 62 LYS CA C 55.9 0.13 1 490 62 62 LYS CB C 33.2 0.13 1 491 62 62 LYS N N 124.4 0.13 1 492 63 63 ASN H H 8.65 0.011 1 493 63 63 ASN HA H 4.74 0.011 1 494 63 63 ASN HB2 H 2.85 0.011 2 495 63 63 ASN HB3 H 2.78 0.011 2 496 63 63 ASN HD21 H 7.63 0.011 2 497 63 63 ASN HD22 H 6.95 0.011 2 498 63 63 ASN C C 175.3 0.13 1 499 63 63 ASN CA C 53.3 0.13 1 500 63 63 ASN CB C 39.0 0.13 1 501 63 63 ASN N N 121.2 0.13 1 502 63 63 ASN ND2 N 112.9 0.13 1 503 64 64 SER H H 8.37 0.011 1 504 64 64 SER HA H 4.42 0.011 1 505 64 64 SER HB2 H 3.87 0.011 2 506 64 64 SER HB3 H 3.87 0.011 2 507 64 64 SER C C 174.3 0.13 1 508 64 64 SER CA C 58.4 0.13 1 509 64 64 SER CB C 63.9 0.13 1 510 64 64 SER N N 116.9 0.13 1 511 65 65 ALA H H 8.37 0.011 1 512 65 65 ALA HA H 4.33 0.011 1 513 65 65 ALA HB H 1.40 0.011 1 514 65 65 ALA C C 177.8 0.13 1 515 65 65 ALA CA C 52.7 0.13 1 516 65 65 ALA CB C 19.3 0.13 1 517 65 65 ALA N N 126.0 0.13 1 518 66 66 ARG H H 8.23 0.011 1 519 66 66 ARG HA H 4.30 0.011 1 520 66 66 ARG HB2 H 1.85 0.011 2 521 66 66 ARG HB3 H 1.75 0.011 2 522 66 66 ARG HE H 7.23 0.011 1 523 66 66 ARG C C 176.1 0.13 1 524 66 66 ARG CA C 56.0 0.13 1 525 66 66 ARG CB C 30.8 0.13 1 526 66 66 ARG N N 120.4 0.13 1 527 66 66 ARG NE N 84.8 0.13 1 528 67 67 ALA H H 8.29 0.011 1 529 67 67 ALA HA H 4.29 0.011 1 530 67 67 ALA HB H 1.40 0.011 1 531 67 67 ALA C C 177.6 0.13 1 532 67 67 ALA CA C 52.5 0.13 1 533 67 67 ALA CB C 19.2 0.13 1 534 67 67 ALA N N 125.7 0.13 1 535 68 68 ALA H H 8.27 0.011 1 536 68 68 ALA HA H 4.29 0.011 1 537 68 68 ALA HB H 1.39 0.011 1 538 68 68 ALA C C 178.6 0.13 1 539 68 68 ALA CA C 52.4 0.13 1 540 68 68 ALA CB C 19.2 0.13 1 541 68 68 ALA N N 123.1 0.13 1 542 69 69 ALA H H 8.26 0.011 1 543 69 69 ALA HA H 4.30 0.011 1 544 69 69 ALA HB H 1.40 0.011 1 545 69 69 ALA C C 177.6 0.13 1 546 69 69 ALA CA C 52.5 0.13 1 547 69 69 ALA CB C 19.2 0.13 1 548 69 69 ALA N N 123.5 0.13 1 549 70 70 ASN H H 8.39 0.011 1 550 70 70 ASN HA H 4.75 0.011 1 551 70 70 ASN HB2 H 2.88 0.011 2 552 70 70 ASN HB3 H 2.80 0.011 2 553 70 70 ASN C C 175.2 0.13 1 554 70 70 ASN CA C 53.3 0.13 1 555 70 70 ASN CB C 39.0 0.13 1 556 70 70 ASN N N 117.5 0.13 1 557 71 71 SER H H 8.24 0.011 1 558 71 71 SER HA H 4.52 0.011 1 559 71 71 SER HB2 H 3.91 0.011 2 560 71 71 SER HB3 H 3.91 0.011 2 561 71 71 SER C C 173.7 0.13 1 562 71 71 SER CA C 58.4 0.13 1 563 71 71 SER CB C 64.2 0.13 1 564 71 71 SER N N 116.2 0.13 1 565 72 72 SER H H 8.03 0.011 1 566 72 72 SER HA H 4.30 0.011 1 567 72 72 SER CA C 60.1 0.13 1 568 72 72 SER CB C 64.9 0.13 1 569 72 72 SER N N 123.0 0.13 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D HC(C)H-TOCSY' '3D (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'chain A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.91 0.01 2 2 1 1 GLY HA3 H 3.91 0.01 2 3 1 1 GLY CA C 43.2 0.18 1 4 2 2 SER HA H 4.61 0.01 1 5 2 2 SER HB2 H 3.90 0.01 2 6 2 2 SER HB3 H 3.90 0.01 2 7 2 2 SER CA C 58.2 0.18 1 8 2 2 SER CB C 63.9 0.18 1 9 3 3 THR HA H 4.38 0.01 1 10 3 3 THR HB H 4.24 0.01 1 11 3 3 THR HG2 H 1.21 0.01 1 12 3 3 THR CA C 61.9 0.18 1 13 3 3 THR CB C 69.7 0.18 1 14 3 3 THR CG2 C 21.7 0.18 1 15 4 4 MET HA H 4.46 0.01 1 16 4 4 MET HB2 H 2.08 0.01 2 17 4 4 MET HB3 H 1.98 0.01 2 18 4 4 MET HE H 2.07 0.01 1 19 4 4 MET HG2 H 2.58 0.01 2 20 4 4 MET HG3 H 2.52 0.01 2 21 4 4 MET CA C 55.4 0.18 1 22 4 4 MET CB C 32.9 0.18 1 23 4 4 MET CE C 16.9 0.18 1 24 4 4 MET CG C 32.0 0.18 1 25 5 5 ALA HA H 4.30 0.01 1 26 5 5 ALA HB H 1.38 0.01 1 27 5 5 ALA CA C 52.6 0.18 1 28 5 5 ALA CB C 19.3 0.18 1 29 6 6 GLU HA H 4.30 0.01 1 30 6 6 GLU HB2 H 2.03 0.01 2 31 6 6 GLU HB3 H 1.93 0.01 2 32 6 6 GLU HG2 H 2.26 0.01 2 33 6 6 GLU HG3 H 2.26 0.01 2 34 6 6 GLU CA C 56.1 0.18 1 35 6 6 GLU CB C 30.7 0.18 1 36 6 6 GLU CG C 36.2 0.18 1 37 7 7 GLU HA H 4.44 0.01 1 38 7 7 GLU HB2 H 2.10 0.01 2 39 7 7 GLU HB3 H 2.03 0.01 2 40 7 7 GLU HG2 H 2.31 0.01 2 41 7 7 GLU HG3 H 2.25 0.01 2 42 7 7 GLU CA C 56.4 0.18 1 43 7 7 GLU CB C 30.7 0.18 1 44 7 7 GLU CG C 36.4 0.18 1 45 8 8 VAL HA H 4.21 0.01 1 46 8 8 VAL HB H 2.10 0.01 1 47 8 8 VAL HG1 H 0.95 0.01 2 48 8 8 VAL HG2 H 0.88 0.01 2 49 8 8 VAL CA C 62.2 0.18 1 50 8 8 VAL CB C 33.3 0.18 1 51 8 8 VAL CG1 C 21.3 0.18 1 52 8 8 VAL CG2 C 21.4 0.18 1 53 9 9 VAL HA H 4.43 0.01 1 54 9 9 VAL HB H 1.76 0.01 1 55 9 9 VAL HG1 H 0.62 0.01 2 56 9 9 VAL HG2 H 0.58 0.01 2 57 9 9 VAL CA C 61.6 0.18 1 58 9 9 VAL CB C 32.9 0.18 1 59 9 9 VAL CG1 C 21.5 0.18 1 60 9 9 VAL CG2 C 21.3 0.18 1 61 10 10 VAL HA H 4.99 0.01 1 62 10 10 VAL HB H 2.00 0.01 1 63 10 10 VAL HG1 H 0.93 0.01 2 64 10 10 VAL HG2 H 0.72 0.01 2 65 10 10 VAL CA C 58.2 0.18 1 66 10 10 VAL CB C 35.1 0.18 1 67 10 10 VAL CG1 C 23.2 0.18 1 68 10 10 VAL CG2 C 19.8 0.18 1 69 11 11 VAL HA H 5.01 0.01 1 70 11 11 VAL HB H 1.75 0.01 1 71 11 11 VAL HG1 H 0.77 0.01 2 72 11 11 VAL HG2 H 0.77 0.01 2 73 11 11 VAL CA C 59.5 0.18 1 74 11 11 VAL CB C 35.1 0.18 1 75 11 11 VAL CG1 C 21.3 0.18 2 76 11 11 VAL CG2 C 21.3 0.18 2 77 12 12 ALA HA H 4.57 0.01 1 78 12 12 ALA HB H 1.60 0.01 1 79 12 12 ALA CA C 52.7 0.18 1 80 12 12 ALA CB C 19.9 0.18 1 81 13 13 LYS HA H 3.85 0.01 1 82 13 13 LYS HB2 H 0.88 0.01 2 83 13 13 LYS HB3 H 0.76 0.01 2 84 13 13 LYS HD2 H 1.36 0.01 2 85 13 13 LYS HD3 H 1.28 0.01 2 86 13 13 LYS HE2 H 2.65 0.01 2 87 13 13 LYS HE3 H 2.65 0.01 2 88 13 13 LYS HG2 H 0.95 0.01 2 89 13 13 LYS HG3 H 0.89 0.01 2 90 13 13 LYS CA C 57.2 0.18 1 91 13 13 LYS CB C 33.8 0.18 1 92 13 13 LYS CD C 28.9 0.18 1 93 13 13 LYS CE C 41.2 0.18 1 94 13 13 LYS CG C 24.7 0.18 1 95 14 14 PHE HA H 4.82 0.01 1 96 14 14 PHE HB2 H 3.37 0.01 2 97 14 14 PHE HB3 H 2.52 0.01 2 98 14 14 PHE CA C 53.6 0.18 1 99 14 14 PHE CB C 43.6 0.18 1 100 15 15 ASP HA H 4.81 0.01 1 101 15 15 ASP HB2 H 2.77 0.01 2 102 15 15 ASP HB3 H 2.64 0.01 2 103 15 15 ASP CA C 54.5 0.18 1 104 15 15 ASP CB C 41.7 0.18 1 105 16 16 TYR HA H 4.77 0.01 1 106 16 16 TYR HB2 H 2.99 0.01 2 107 16 16 TYR HB3 H 2.92 0.01 2 108 16 16 TYR CA C 59.3 0.18 1 109 16 16 TYR CB C 41.6 0.18 1 110 17 17 VAL HA H 4.16 0.01 1 111 17 17 VAL HB H 1.61 0.01 1 112 17 17 VAL HG1 H 0.86 0.01 2 113 17 17 VAL HG2 H 0.81 0.01 2 114 17 17 VAL CA C 60.5 0.18 1 115 17 17 VAL CB C 32.2 0.18 1 116 17 17 VAL CG1 C 20.7 0.18 1 117 17 17 VAL CG2 C 20.8 0.18 1 118 18 18 ALA HA H 4.24 0.01 1 119 18 18 ALA HB H 1.30 0.01 1 120 18 18 ALA CA C 53.2 0.18 1 121 18 18 ALA CB C 19.9 0.18 1 122 19 19 GLN HA H 4.31 0.01 1 123 19 19 GLN HB2 H 2.35 0.01 2 124 19 19 GLN HB3 H 2.23 0.01 2 125 19 19 GLN HG2 H 2.56 0.01 2 126 19 19 GLN HG3 H 2.49 0.01 2 127 19 19 GLN CA C 55.1 0.18 1 128 19 19 GLN CB C 31.1 0.18 1 129 19 19 GLN CG C 34.0 0.18 1 130 20 20 GLN HA H 4.59 0.01 1 131 20 20 GLN HB2 H 2.36 0.01 2 132 20 20 GLN HB3 H 1.71 0.01 2 133 20 20 GLN HG2 H 2.25 0.01 2 134 20 20 GLN HG3 H 2.20 0.01 2 135 20 20 GLN CA C 53.9 0.18 1 136 20 20 GLN CB C 32.4 0.18 1 137 20 20 GLN CG C 33.2 0.18 1 138 21 21 GLU HA H 4.10 0.01 1 139 21 21 GLU HB2 H 2.12 0.01 2 140 21 21 GLU HB3 H 2.08 0.01 2 141 21 21 GLU HG2 H 2.37 0.01 2 142 21 21 GLU HG3 H 2.37 0.01 2 143 21 21 GLU CA C 59.5 0.18 1 144 21 21 GLU CB C 29.7 0.18 1 145 21 21 GLU CG C 36.1 0.18 1 146 22 22 GLN HA H 4.55 0.01 1 147 22 22 GLN HB2 H 2.40 0.01 2 148 22 22 GLN HB3 H 2.30 0.01 2 149 22 22 GLN HG2 H 2.37 0.01 2 150 22 22 GLN HG3 H 2.37 0.01 2 151 22 22 GLN CA C 56.6 0.18 1 152 22 22 GLN CB C 28.0 0.18 1 153 22 22 GLN CG C 33.8 0.18 1 154 23 23 GLU HA H 5.34 0.01 1 155 23 23 GLU HB2 H 2.58 0.01 2 156 23 23 GLU HB3 H 2.38 0.01 2 157 23 23 GLU HG2 H 2.36 0.01 2 158 23 23 GLU HG3 H 2.13 0.01 2 159 23 23 GLU CA C 55.5 0.18 1 160 23 23 GLU CB C 32.4 0.18 1 161 23 23 GLU CG C 37.2 0.18 1 162 24 24 LEU HA H 4.69 0.01 1 163 24 24 LEU HB2 H 1.57 0.01 2 164 24 24 LEU HB3 H 0.77 0.01 2 165 24 24 LEU HD1 H 0.77 0.01 2 166 24 24 LEU HD2 H 0.66 0.01 2 167 24 24 LEU HG H 1.59 0.01 1 168 24 24 LEU CA C 53.1 0.18 1 169 24 24 LEU CB C 46.5 0.18 1 170 24 24 LEU CD1 C 24.1 0.18 1 171 24 24 LEU CD2 C 26.2 0.18 1 172 24 24 LEU CG C 26.2 0.18 1 173 25 25 ASP HA H 5.17 0.01 1 174 25 25 ASP HB2 H 2.73 0.01 2 175 25 25 ASP HB3 H 2.57 0.01 2 176 25 25 ASP CA C 54.1 0.18 1 177 25 25 ASP CB C 42.3 0.18 1 178 26 26 ILE HA H 5.13 0.01 1 179 26 26 ILE HB H 1.88 0.01 1 180 26 26 ILE HD1 H 0.91 0.01 1 181 26 26 ILE HG12 H 1.79 0.01 2 182 26 26 ILE HG13 H 1.49 0.01 2 183 26 26 ILE HG2 H 0.92 0.01 1 184 26 26 ILE CA C 59.6 0.18 1 185 26 26 ILE CB C 42.4 0.18 1 186 26 26 ILE CD1 C 13.1 0.18 1 187 26 26 ILE CG1 C 25.9 0.18 1 188 26 26 ILE CG2 C 19.2 0.18 1 189 27 27 LYS HA H 5.10 0.01 1 190 27 27 LYS HB2 H 1.78 0.01 2 191 27 27 LYS HB3 H 1.70 0.01 2 192 27 27 LYS HD2 H 1.71 0.01 2 193 27 27 LYS HD3 H 1.65 0.01 2 194 27 27 LYS HE2 H 3.04 0.01 2 195 27 27 LYS HE3 H 2.99 0.01 2 196 27 27 LYS HG2 H 1.49 0.01 2 197 27 27 LYS HG3 H 1.49 0.01 2 198 27 27 LYS CA C 52.8 0.18 1 199 27 27 LYS CB C 35.4 0.18 1 200 27 27 LYS CD C 28.6 0.18 1 201 27 27 LYS CE C 42.0 0.18 1 202 27 27 LYS CG C 24.5 0.18 1 203 28 28 LYS HA H 3.12 0.01 1 204 28 28 LYS HB2 H 1.62 0.01 2 205 28 28 LYS HB3 H 1.60 0.01 2 206 28 28 LYS HD2 H 1.72 0.01 2 207 28 28 LYS HD3 H 1.69 0.01 2 208 28 28 LYS HE2 H 3.01 0.01 2 209 28 28 LYS HE3 H 3.01 0.01 2 210 28 28 LYS HG2 H 1.16 0.01 2 211 28 28 LYS HG3 H 1.16 0.01 2 212 28 28 LYS CA C 59.1 0.18 1 213 28 28 LYS CB C 32.5 0.18 1 214 28 28 LYS CD C 29.5 0.18 1 215 28 28 LYS CE C 42.0 0.18 1 216 28 28 LYS CG C 24.5 0.18 1 217 29 29 ASN HA H 4.18 0.01 1 218 29 29 ASN HB2 H 3.31 0.01 2 219 29 29 ASN HB3 H 2.96 0.01 2 220 29 29 ASN CA C 55.8 0.18 1 221 29 29 ASN CB C 37.3 0.18 1 222 30 30 GLU HA H 4.17 0.01 1 223 30 30 GLU HB2 H 2.34 0.01 2 224 30 30 GLU HB3 H 2.10 0.01 2 225 30 30 GLU HG2 H 2.36 0.01 2 226 30 30 GLU HG3 H 2.36 0.01 2 227 30 30 GLU CA C 57.6 0.18 1 228 30 30 GLU CB C 31.7 0.18 1 229 30 30 GLU CG C 36.1 0.18 1 230 31 31 ARG HA H 4.58 0.01 1 231 31 31 ARG HB2 H 1.67 0.01 2 232 31 31 ARG HB3 H 1.48 0.01 2 233 31 31 ARG HD2 H 3.06 0.01 2 234 31 31 ARG HD3 H 3.02 0.01 2 235 31 31 ARG HG2 H 1.50 0.01 2 236 31 31 ARG HG3 H 1.23 0.01 2 237 31 31 ARG CA C 56.2 0.18 1 238 31 31 ARG CB C 30.8 0.18 1 239 31 31 ARG CD C 43.4 0.18 1 240 31 31 ARG CG C 28.0 0.18 1 241 32 32 LEU HA H 4.86 0.01 1 242 32 32 LEU HB2 H 1.41 0.01 2 243 32 32 LEU HB3 H 1.32 0.01 2 244 32 32 LEU HD1 H 0.91 0.01 2 245 32 32 LEU HD2 H 0.81 0.01 2 246 32 32 LEU HG H 1.59 0.01 1 247 32 32 LEU CA C 53.2 0.18 1 248 32 32 LEU CB C 46.3 0.18 1 249 32 32 LEU CD1 C 24.7 0.18 1 250 32 32 LEU CD2 C 27.1 0.18 1 251 32 32 LEU CG C 27.0 0.18 1 252 33 33 TRP HA H 5.10 0.01 1 253 33 33 TRP HB2 H 3.05 0.01 2 254 33 33 TRP HB3 H 3.05 0.01 2 255 33 33 TRP CA C 58.3 0.18 1 256 33 33 TRP CB C 31.0 0.18 1 257 34 34 LEU HA H 4.34 0.01 1 258 34 34 LEU HB2 H 1.91 0.01 2 259 34 34 LEU HB3 H 1.17 0.01 2 260 34 34 LEU HD1 H 0.61 0.01 2 261 34 34 LEU HD2 H 0.39 0.01 2 262 34 34 LEU HG H 1.18 0.01 1 263 34 34 LEU CA C 55.5 0.18 1 264 34 34 LEU CB C 43.7 0.18 1 265 34 34 LEU CD1 C 24.1 0.18 1 266 34 34 LEU CD2 C 25.6 0.18 1 267 34 34 LEU CG C 26.8 0.18 1 268 35 35 LEU HA H 4.62 0.01 1 269 35 35 LEU HB2 H 1.55 0.01 2 270 35 35 LEU HB3 H 1.26 0.01 2 271 35 35 LEU HD1 H 0.79 0.01 2 272 35 35 LEU HD2 H 0.78 0.01 2 273 35 35 LEU HG H 1.65 0.01 1 274 35 35 LEU CA C 55.4 0.18 1 275 35 35 LEU CB C 42.7 0.18 1 276 35 35 LEU CD1 C 26.0 0.18 1 277 35 35 LEU CD2 C 22.9 0.18 1 278 35 35 LEU CG C 27.3 0.18 1 279 36 36 ASP HA H 4.76 0.01 1 280 36 36 ASP HB2 H 2.79 0.01 2 281 36 36 ASP HB3 H 2.73 0.01 2 282 36 36 ASP CA C 55.3 0.18 1 283 36 36 ASP CB C 43.4 0.18 1 284 37 37 ASP HA H 3.94 0.01 1 285 37 37 ASP HB2 H 1.90 0.01 2 286 37 37 ASP HB3 H 1.12 0.01 2 287 37 37 ASP CA C 51.9 0.18 1 288 37 37 ASP CB C 40.0 0.18 1 289 38 38 SER HA H 4.21 0.01 1 290 38 38 SER HB2 H 4.04 0.01 2 291 38 38 SER HB3 H 4.04 0.01 2 292 38 38 SER CA C 61.4 0.18 1 293 38 38 SER CB C 63.9 0.18 1 294 39 39 LYS HA H 4.91 0.01 1 295 39 39 LYS HB2 H 2.31 0.01 2 296 39 39 LYS HB3 H 2.21 0.01 2 297 39 39 LYS HD2 H 1.80 0.01 2 298 39 39 LYS HD3 H 1.76 0.01 2 299 39 39 LYS HE2 H 3.07 0.01 2 300 39 39 LYS HE3 H 3.07 0.01 2 301 39 39 LYS HG2 H 1.68 0.01 2 302 39 39 LYS HG3 H 1.59 0.01 2 303 39 39 LYS CA C 55.0 0.18 1 304 39 39 LYS CB C 34.2 0.18 1 305 39 39 LYS CD C 28.7 0.18 1 306 39 39 LYS CE C 42.1 0.18 1 307 39 39 LYS CG C 25.2 0.18 1 308 40 40 SER HA H 4.31 0.01 1 309 40 40 SER HB2 H 4.00 0.01 2 310 40 40 SER HB3 H 3.95 0.01 2 311 40 40 SER CA C 60.7 0.18 1 312 40 40 SER CB C 63.1 0.18 1 313 41 41 TRP HA H 4.86 0.01 1 314 41 41 TRP HB2 H 3.05 0.01 2 315 41 41 TRP HB3 H 2.90 0.01 2 316 41 41 TRP CA C 56.6 0.18 1 317 41 41 TRP CB C 29.5 0.18 1 318 42 42 TRP HA H 5.45 0.01 1 319 42 42 TRP HB2 H 2.96 0.01 2 320 42 42 TRP HB3 H 2.85 0.01 2 321 42 42 TRP CA C 54.2 0.18 1 322 42 42 TRP CB C 30.9 0.18 1 323 43 43 ARG HA H 4.55 0.01 1 324 43 43 ARG HB2 H 1.71 0.01 2 325 43 43 ARG HB3 H 1.46 0.01 2 326 43 43 ARG HD2 H 2.94 0.01 2 327 43 43 ARG HD3 H 2.94 0.01 2 328 43 43 ARG HG2 H 1.15 0.01 2 329 43 43 ARG HG3 H 0.70 0.01 2 330 43 43 ARG CA C 55.4 0.18 1 331 43 43 ARG CB C 32.2 0.18 1 332 43 43 ARG CD C 43.2 0.18 1 333 43 43 ARG CG C 28.3 0.18 1 334 44 44 VAL HA H 5.52 0.01 1 335 44 44 VAL HB H 2.15 0.01 1 336 44 44 VAL HG1 H 0.89 0.01 2 337 44 44 VAL HG2 H 0.88 0.01 2 338 44 44 VAL CA C 58.8 0.18 1 339 44 44 VAL CB C 36.5 0.18 1 340 44 44 VAL CG1 C 21.7 0.18 1 341 44 44 VAL CG2 C 19.6 0.18 1 342 45 45 ARG HA H 5.53 0.01 1 343 45 45 ARG HB2 H 1.96 0.01 2 344 45 45 ARG HB3 H 1.66 0.01 2 345 45 45 ARG HD2 H 3.22 0.01 2 346 45 45 ARG HD3 H 3.10 0.01 2 347 45 45 ARG HG2 H 2.15 0.01 2 348 45 45 ARG HG3 H 1.45 0.01 2 349 45 45 ARG CA C 53.6 0.18 1 350 45 45 ARG CB C 35.4 0.18 1 351 45 45 ARG CD C 43.2 0.18 1 352 45 45 ARG CG C 27.5 0.18 1 353 46 46 ASN HA H 5.49 0.01 1 354 46 46 ASN HB2 H 3.84 0.01 2 355 46 46 ASN HB3 H 2.93 0.01 2 356 46 46 ASN CA C 50.6 0.18 1 357 46 46 ASN CB C 40.9 0.18 1 358 47 47 SER HA H 4.32 0.01 1 359 47 47 SER HB2 H 4.24 0.01 2 360 47 47 SER HB3 H 4.24 0.01 2 361 47 47 SER CA C 61.5 0.18 1 362 47 47 SER CB C 63.0 0.18 1 363 48 48 MET HA H 4.73 0.01 1 364 48 48 MET HB2 H 2.38 0.01 2 365 48 48 MET HB3 H 2.02 0.01 2 366 48 48 MET HE H 2.13 0.01 1 367 48 48 MET HG2 H 2.71 0.01 2 368 48 48 MET HG3 H 2.53 0.01 2 369 48 48 MET CA C 54.4 0.18 1 370 48 48 MET CB C 31.7 0.18 1 371 48 48 MET CE C 16.9 0.18 1 372 48 48 MET CG C 32.4 0.18 1 373 49 49 ASN HA H 4.20 0.01 1 374 49 49 ASN HB2 H 3.15 0.01 2 375 49 49 ASN HB3 H 2.95 0.01 2 376 49 49 ASN CA C 54.8 0.18 1 377 49 49 ASN CB C 37.0 0.18 1 378 50 50 LYS HA H 4.56 0.01 1 379 50 50 LYS HB2 H 1.87 0.01 2 380 50 50 LYS HB3 H 1.74 0.01 2 381 50 50 LYS HD2 H 1.73 0.01 2 382 50 50 LYS HD3 H 1.73 0.01 2 383 50 50 LYS HE2 H 3.08 0.01 2 384 50 50 LYS HE3 H 3.08 0.01 2 385 50 50 LYS HG2 H 1.56 0.01 2 386 50 50 LYS HG3 H 1.41 0.01 2 387 50 50 LYS CA C 55.6 0.18 1 388 50 50 LYS CB C 33.3 0.18 1 389 50 50 LYS CD C 28.8 0.18 1 390 50 50 LYS CE C 42.2 0.18 1 391 50 50 LYS CG C 25.4 0.18 1 392 51 51 THR HA H 5.74 0.01 1 393 51 51 THR HB H 3.88 0.01 1 394 51 51 THR HG2 H 1.06 0.01 1 395 51 51 THR CA C 59.2 0.18 1 396 51 51 THR CB C 71.7 0.18 1 397 51 51 THR CG2 C 21.4 0.18 1 398 52 52 GLY HA2 H 4.09 0.01 2 399 52 52 GLY HA3 H 3.92 0.01 2 400 52 52 GLY CA C 45.6 0.18 1 401 53 53 PHE HA H 5.87 0.01 1 402 53 53 PHE HB2 H 3.21 0.01 2 403 53 53 PHE HB3 H 2.77 0.01 2 404 53 53 PHE CA C 57.9 0.18 1 405 53 53 PHE CB C 42.8 0.18 1 406 54 54 VAL HA H 4.79 0.01 1 407 54 54 VAL HB H 1.74 0.01 1 408 54 54 VAL HG1 H 1.10 0.01 2 409 54 54 VAL HG2 H 0.72 0.01 2 410 54 54 VAL CA C 57.5 0.18 1 411 54 54 VAL CB C 33.3 0.18 1 412 54 54 VAL CG1 C 23.4 0.18 1 413 54 54 VAL CG2 C 18.6 0.18 1 414 55 55 PRO HA H 3.23 0.01 1 415 55 55 PRO HB2 H 1.29 0.01 2 416 55 55 PRO HB3 H 1.29 0.01 2 417 55 55 PRO HD2 H 2.28 0.01 2 418 55 55 PRO HD3 H 2.02 0.01 2 419 55 55 PRO HG2 H 0.56 0.01 2 420 55 55 PRO HG3 H 0.22 0.01 2 421 55 55 PRO CA C 62.3 0.18 1 422 55 55 PRO CB C 30.4 0.18 1 423 55 55 PRO CD C 49.4 0.18 1 424 55 55 PRO CG C 26.9 0.18 1 425 57 57 ASN HA H 4.48 0.01 1 426 57 57 ASN HB2 H 2.86 0.01 2 427 57 57 ASN HB3 H 2.65 0.01 2 428 57 57 ASN CA C 53.7 0.18 1 429 57 57 ASN CB C 36.6 0.18 1 430 58 58 TYR HA H 4.46 0.01 1 431 58 58 TYR HB2 H 3.22 0.01 2 432 58 58 TYR HB3 H 3.04 0.01 2 433 58 58 TYR CA C 59.0 0.18 1 434 58 58 TYR CB C 38.1 0.18 1 435 59 59 VAL HA H 5.09 0.01 1 436 59 59 VAL HB H 1.85 0.01 1 437 59 59 VAL HG1 H 0.74 0.01 2 438 59 59 VAL HG2 H 0.71 0.01 2 439 59 59 VAL CA C 58.6 0.18 1 440 59 59 VAL CB C 35.5 0.18 1 441 59 59 VAL CG1 C 19.8 0.18 1 442 59 59 VAL CG2 C 22.4 0.18 1 443 60 60 GLU HA H 4.79 0.01 1 444 60 60 GLU HB2 H 1.96 0.01 2 445 60 60 GLU HB3 H 1.80 0.01 2 446 60 60 GLU HG2 H 2.10 0.01 2 447 60 60 GLU HG3 H 2.10 0.01 2 448 60 60 GLU CA C 54.3 0.18 1 449 60 60 GLU CB C 33.3 0.18 1 450 60 60 GLU CG C 35.7 0.18 1 451 61 61 ARG HA H 4.54 0.01 1 452 61 61 ARG HB2 H 1.96 0.01 2 453 61 61 ARG HB3 H 1.75 0.01 2 454 61 61 ARG HD2 H 3.16 0.01 2 455 61 61 ARG HD3 H 3.16 0.01 2 456 61 61 ARG HG2 H 1.74 0.01 2 457 61 61 ARG HG3 H 1.55 0.01 2 458 61 61 ARG CA C 56.5 0.18 1 459 61 61 ARG CB C 31.2 0.18 1 460 61 61 ARG CD C 43.5 0.18 1 461 61 61 ARG CG C 27.8 0.18 1 462 62 62 LYS HA H 4.38 0.01 1 463 62 62 LYS HB2 H 1.78 0.01 2 464 62 62 LYS HB3 H 1.64 0.01 2 465 62 62 LYS HD2 H 1.60 0.01 2 466 62 62 LYS HD3 H 1.60 0.01 2 467 62 62 LYS HE2 H 2.92 0.01 2 468 62 62 LYS HE3 H 2.87 0.01 2 469 62 62 LYS HG2 H 1.37 0.01 2 470 62 62 LYS HG3 H 1.37 0.01 2 471 62 62 LYS CA C 55.9 0.18 1 472 62 62 LYS CB C 33.2 0.18 1 473 62 62 LYS CD C 28.7 0.18 1 474 62 62 LYS CE C 41.7 0.18 1 475 62 62 LYS CG C 24.5 0.18 1 476 63 63 ASN HA H 4.74 0.01 1 477 63 63 ASN HB2 H 2.86 0.01 2 478 63 63 ASN HB3 H 2.78 0.01 2 479 63 63 ASN CA C 53.2 0.18 1 480 63 63 ASN CB C 39.0 0.18 1 481 64 64 SER HA H 4.43 0.01 1 482 64 64 SER HB2 H 3.87 0.01 2 483 64 64 SER HB3 H 3.87 0.01 2 484 64 64 SER CA C 58.4 0.18 1 485 64 64 SER CB C 63.9 0.18 1 486 65 65 ALA HA H 4.33 0.01 1 487 65 65 ALA HB H 1.40 0.01 1 488 65 65 ALA CA C 52.7 0.18 1 489 65 65 ALA CB C 19.3 0.18 1 490 66 66 ARG HA H 4.30 0.01 1 491 66 66 ARG HB2 H 1.86 0.01 2 492 66 66 ARG HB3 H 1.75 0.01 2 493 66 66 ARG HD2 H 3.21 0.01 2 494 66 66 ARG HD3 H 3.21 0.01 2 495 66 66 ARG HG2 H 1.65 0.01 2 496 66 66 ARG HG3 H 1.65 0.01 2 497 66 66 ARG CA C 56.0 0.18 1 498 66 66 ARG CB C 30.9 0.18 1 499 66 66 ARG CD C 43.3 0.18 1 500 66 66 ARG CG C 27.0 0.18 1 501 67 67 ALA HA H 4.30 0.01 5 502 67 67 ALA HB H 1.40 0.01 5 503 67 67 ALA CA C 52.4 0.18 5 504 67 67 ALA CB C 19.2 0.18 5 505 69 69 ALA HA H 4.30 0.01 5 506 69 69 ALA HB H 1.40 0.01 5 507 69 69 ALA CA C 52.4 0.18 5 508 70 70 ASN HA H 4.75 0.01 1 509 70 70 ASN HB2 H 2.88 0.01 2 510 70 70 ASN HB3 H 2.80 0.01 2 511 70 70 ASN CA C 53.3 0.18 1 512 70 70 ASN CB C 39.0 0.18 1 513 71 71 SER HA H 4.52 0.01 1 514 71 71 SER HB2 H 3.90 0.01 2 515 71 71 SER HB3 H 3.90 0.01 2 516 71 71 SER CA C 58.3 0.18 1 517 71 71 SER CB C 64.0 0.18 1 518 72 72 SER HA H 4.29 0.01 1 519 72 72 SER HB2 H 3.87 0.01 2 520 72 72 SER HB3 H 3.87 0.01 2 521 72 72 SER CA C 60.0 0.18 1 522 72 72 SER CB C 64.8 0.18 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 501 505 '502,502,502,506,506,506' '503,507' 504 stop_ save_