data_15172 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for hypothetical protein TA0095 from Thermoplasma acidophilum ; _BMRB_accession_number 15172 _BMRB_flat_file_name bmr15172.str _Entry_type original _Submission_date 2007-03-12 _Accession_date 2007-03-12 _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 Jimenez 'M. Angeles' . . 2 Leon Esther . . 3 Santoro Jorge . . 4 Rico Manuel . . 5 Yee Adelinda . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1257 "13C chemical shifts" 283 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-09-27 original author . stop_ _Original_release_date 2007-09-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the hypothetical protein TA0095 from Thermoplasma acidophilum: A novel superfamily with a 2-layer sandwich architecture ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17766377 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leon Esther . . 2 Yee Adelinda . . 3 Ortiz A.R. . . 4 Santoro Jorge . . 5 Rico Manuel . . 6 Jimenez 'M. Angeles' . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2278 _Page_last 2286 _Year 2007 _Details . loop_ _Keyword 'COG4004 orthologous group' NMR 'structural genomics' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name H6TA0095 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label H6TA0095 $H6TA0095 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_H6TA0095 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H6TA0095 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MGTSHHHHHHSSGRENLYFQ GHMREYPVKKGFPTDYDSIK RKISELGFDVKSEGDLIIAS IPGISRIEIKPDKRKILVNT GDYDSDADKLAVVRTYNDFI EKLTGYSAKERKKMMTKD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 THR 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 HIS 23 MET 24 ARG 25 GLU 26 TYR 27 PRO 28 VAL 29 LYS 30 LYS 31 GLY 32 PHE 33 PRO 34 THR 35 ASP 36 TYR 37 ASP 38 SER 39 ILE 40 LYS 41 ARG 42 LYS 43 ILE 44 SER 45 GLU 46 LEU 47 GLY 48 PHE 49 ASP 50 VAL 51 LYS 52 SER 53 GLU 54 GLY 55 ASP 56 LEU 57 ILE 58 ILE 59 ALA 60 SER 61 ILE 62 PRO 63 GLY 64 ILE 65 SER 66 ARG 67 ILE 68 GLU 69 ILE 70 LYS 71 PRO 72 ASP 73 LYS 74 ARG 75 LYS 76 ILE 77 LEU 78 VAL 79 ASN 80 THR 81 GLY 82 ASP 83 TYR 84 ASP 85 SER 86 ASP 87 ALA 88 ASP 89 LYS 90 LEU 91 ALA 92 VAL 93 VAL 94 ARG 95 THR 96 TYR 97 ASN 98 ASP 99 PHE 100 ILE 101 GLU 102 LYS 103 LEU 104 THR 105 GLY 106 TYR 107 SER 108 ALA 109 LYS 110 GLU 111 ARG 112 LYS 113 LYS 114 MET 115 MET 116 THR 117 LYS 118 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2JOI "Nmr Solution Structure Of Hypothetical Protein Ta0095 From Thermoplasma Acidophilum" 100.00 118 100.00 100.00 2.35e-79 EMBL CAC11243 "conserved hypothetical protein [Thermoplasma acidophilum]" 81.36 96 100.00 100.00 1.91e-60 REF WP_010900522 "hypothetical protein [Thermoplasma acidophilum]" 81.36 96 100.00 100.00 1.91e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $H6TA0095 'Thermoplasma acidophilum' 2303 Archaea . Thermoplasma acidophilum 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 $H6TA0095 'recombinant technology' . Escherichia coli . pET-11b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $H6TA0095 0.5 mM . . '[U-13C; U-15N]' 'sodium chloride' 450 mM . . 'natural abundance' 'sodium phosphate' 25 mM . . 'natural abundance' DTT 10 mM . . 'natural abundance' 'Zn chloride' 10 mM . . 'natural abundance' DSS . mM 0.1 0.5 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $H6TA0095 1 mM . . '[U-100% 15N]' DSS . mM 0.1 0.5 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $H6TA0095 1 mM . . 'natural abundance' DSS . mM 0.1 0.5 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $H6TA0095 1 mM . . 'natural abundance' DSS . mM 0.1 0.5 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equiped with a cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HACANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACANH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 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' 0.5 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . M pH 6.5 . 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 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HACANH' 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 H6TA0095 _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 MET HA H 4.65 0.01 1 2 1 1 MET CA C 53.9 0.1 1 3 1 1 MET CB C 40.7 0.1 1 4 2 2 GLY H H 8.29 0.01 1 5 2 2 GLY HA2 H 4.02 0.01 1 6 2 2 GLY HA3 H 4.02 0.01 1 7 2 2 GLY CA C 45.0 0.1 1 8 2 2 GLY N N 110.1 0.1 1 9 3 3 THR H H 7.93 0.01 1 10 3 3 THR HA H 4.30 0.01 1 11 3 3 THR CA C 59.6 0.1 1 12 3 3 THR CB C 64.5 0.1 1 13 3 3 THR N N 121.6 0.1 1 14 11 11 SER CA C 57.7 0.1 1 15 11 11 SER CB C 63.3 0.1 1 16 12 12 SER H H 8.55 0.01 1 17 12 12 SER HA H 4.52 0.01 1 18 12 12 SER CA C 58.1 0.1 1 19 12 12 SER CB C 63.3 0.1 1 20 12 12 SER N N 118.3 0.1 1 21 13 13 GLY H H 8.50 0.01 1 22 13 13 GLY HA2 H 4.03 0.01 1 23 13 13 GLY HA3 H 4.03 0.01 1 24 13 13 GLY CA C 45.0 0.1 1 25 13 13 GLY N N 111.1 0.1 1 26 14 14 ARG H H 8.19 0.01 1 27 14 14 ARG HA H 4.34 0.01 1 28 14 14 ARG CA C 55.7 0.1 1 29 14 14 ARG CB C 30.1 0.1 1 30 14 14 ARG N N 120.5 0.1 1 31 15 15 GLU H H 8.59 0.01 1 32 15 15 GLU HA H 4.24 0.01 1 33 15 15 GLU CA C 56.6 0.1 1 34 15 15 GLU CB C 29.4 0.1 1 35 15 15 GLU N N 121.2 0.1 1 36 16 16 ASN H H 8.37 0.01 1 37 16 16 ASN HA H 4.67 0.01 1 38 16 16 ASN HD21 H 7.66 0.01 2 39 16 16 ASN HD22 H 6.97 0.01 2 40 16 16 ASN CA C 52.8 0.1 1 41 16 16 ASN CB C 38.2 0.1 1 42 16 16 ASN N N 119.1 0.1 1 43 16 16 ASN ND2 N 111.2 0.1 1 44 17 17 LEU H H 8.06 0.01 1 45 17 17 LEU HA H 4.22 0.01 1 46 17 17 LEU CA C 55.0 0.1 1 47 17 17 LEU CB C 41.7 0.1 1 48 17 17 LEU N N 122.0 0.1 1 49 18 18 TYR H H 8.04 0.01 1 50 18 18 TYR HA H 4.47 0.01 1 51 18 18 TYR CA C 57.6 0.1 1 52 18 18 TYR CB C 37.9 0.1 1 53 18 18 TYR N N 119.8 0.1 1 54 19 19 PHE H H 7.96 0.01 1 55 19 19 PHE HA H 4.50 0.01 1 56 19 19 PHE CA C 57.2 0.1 1 57 19 19 PHE CB C 38.9 0.1 1 58 19 19 PHE N N 121.1 0.1 1 59 20 20 GLN H H 8.17 0.01 1 60 20 20 GLN HA H 4.24 0.01 1 61 20 20 GLN HE21 H 7.46 0.01 2 62 20 20 GLN HE22 H 6.79 0.01 2 63 20 20 GLN CA C 55.6 0.1 1 64 20 20 GLN CB C 28.8 0.1 1 65 20 20 GLN N N 121.6 0.1 1 66 20 20 GLN NE2 N 112.3 0.1 1 67 21 21 GLY H H 7.94 0.01 1 68 21 21 GLY HA2 H 3.89 0.01 1 69 21 21 GLY HA3 H 3.89 0.01 1 70 21 21 GLY CA C 44.9 0.1 1 71 21 21 GLY N N 109.1 0.1 1 72 22 22 HIS H H 8.10 0.01 1 73 22 22 HIS HA H 4.76 0.01 1 74 22 22 HIS CA C 55.0 0.1 1 75 22 22 HIS CB C 29.5 0.1 1 76 22 22 HIS N N 118.5 0.1 1 77 23 23 MET H H 8.24 0.01 1 78 23 23 MET HA H 4.70 0.01 1 79 23 23 MET CA C 55.0 0.1 1 80 23 23 MET N N 121.6 0.1 1 81 24 24 ARG H H 8.89 0.01 1 82 24 24 ARG HA H 4.51 0.01 1 83 24 24 ARG CA C 54.4 0.1 1 84 24 24 ARG CB C 33.0 0.1 1 85 24 24 ARG N N 124.4 0.1 1 86 25 25 GLU H H 8.20 0.01 1 87 25 25 GLU HA H 5.04 0.01 1 88 25 25 GLU CA C 54.2 0.1 1 89 25 25 GLU CB C 31.7 0.1 1 90 25 25 GLU N N 120.9 0.1 1 91 26 26 TYR H H 9.06 0.01 1 92 26 26 TYR HA H 5.06 0.01 1 93 26 26 TYR CA C 54.4 0.1 1 94 26 26 TYR CB C 39.4 0.1 1 95 26 26 TYR N N 122.1 0.1 1 96 27 27 PRO HA H 4.72 0.01 1 97 27 27 PRO CA C 61.6 0.1 1 98 27 27 PRO CB C 32.0 0.1 1 99 28 28 VAL H H 7.69 0.01 1 100 28 28 VAL HA H 4.50 0.01 1 101 28 28 VAL CA C 60.8 0.1 1 102 28 28 VAL CB C 33.5 0.1 1 103 28 28 VAL N N 118.4 0.1 1 104 29 29 LYS H H 8.59 0.01 1 105 29 29 LYS HA H 3.87 0.01 1 106 29 29 LYS CA C 56.2 0.1 1 107 29 29 LYS CB C 32.5 0.1 1 108 29 29 LYS N N 132.7 0.1 1 109 30 30 LYS H H 8.30 0.01 1 110 30 30 LYS HA H 4.15 0.01 1 111 30 30 LYS CA C 58.5 0.1 1 112 30 30 LYS CB C 31.6 0.1 1 113 30 30 LYS N N 125.4 0.1 1 114 31 31 GLY H H 8.84 0.01 1 115 31 31 GLY HA2 H 4.35 0.01 2 116 31 31 GLY HA3 H 3.63 0.01 2 117 31 31 GLY CA C 44.3 0.1 1 118 31 31 GLY N N 114.4 0.1 1 119 32 32 PHE H H 8.45 0.01 1 120 32 32 PHE HA H 4.51 0.01 1 121 32 32 PHE CA C 56.2 0.1 1 122 32 32 PHE CB C 36.6 0.1 1 123 32 32 PHE N N 124.2 0.1 1 124 33 33 PRO CA C 63.1 0.1 1 125 33 33 PRO CB C 32.2 0.1 1 126 34 34 THR H H 8.29 0.01 1 127 34 34 THR HA H 4.53 0.01 1 128 34 34 THR CA C 59.6 0.1 1 129 34 34 THR CB C 69.4 0.1 1 130 34 34 THR N N 106.1 0.1 1 131 35 35 ASP H H 7.61 0.01 1 132 35 35 ASP HA H 4.97 0.01 1 133 35 35 ASP CA C 51.8 0.1 1 134 35 35 ASP CB C 42.4 0.1 1 135 35 35 ASP N N 118.1 0.1 1 136 36 36 TYR H H 8.66 0.01 1 137 36 36 TYR HA H 3.81 0.01 1 138 36 36 TYR CA C 62.9 0.1 1 139 36 36 TYR CB C 38.8 0.1 1 140 36 36 TYR N N 120.0 0.1 1 141 37 37 ASP H H 8.63 0.01 1 142 37 37 ASP HA H 4.42 0.01 1 143 37 37 ASP CA C 57.5 0.1 1 144 37 37 ASP CB C 40.1 0.1 1 145 37 37 ASP N N 117.0 0.1 1 146 38 38 SER H H 8.28 0.01 1 147 38 38 SER HA H 4.22 0.01 1 148 38 38 SER CA C 61.5 0.1 1 149 38 38 SER N N 116.6 0.1 1 150 39 39 ILE H H 8.34 0.01 1 151 39 39 ILE HA H 3.56 0.01 1 152 39 39 ILE CA C 65.2 0.1 1 153 39 39 ILE N N 124.0 0.1 1 154 40 40 LYS H H 8.07 0.01 1 155 40 40 LYS HA H 3.79 0.01 1 156 40 40 LYS CA C 60.8 0.1 1 157 40 40 LYS CB C 31.6 0.1 1 158 40 40 LYS N N 118.7 0.1 1 159 41 41 ARG H H 8.01 0.01 1 160 41 41 ARG HA H 4.06 0.01 1 161 41 41 ARG CA C 58.9 0.1 1 162 41 41 ARG CB C 29.6 0.1 1 163 41 41 ARG N N 117.2 0.1 1 164 42 42 LYS H H 7.98 0.01 1 165 42 42 LYS HA H 4.18 0.01 1 166 42 42 LYS CA C 57.6 0.1 1 167 42 42 LYS CB C 30.9 0.1 1 168 42 42 LYS N N 120.1 0.1 1 169 43 43 ILE H H 8.18 0.01 1 170 43 43 ILE HA H 3.67 0.01 1 171 43 43 ILE CA C 66.6 0.1 1 172 43 43 ILE CB C 37.7 0.1 1 173 43 43 ILE N N 117.9 0.1 1 174 44 44 SER H H 7.88 0.01 1 175 44 44 SER HA H 4.64 0.01 1 176 44 44 SER CA C 61.0 0.1 1 177 44 44 SER CB C 62.4 0.1 1 178 44 44 SER N N 113.4 0.1 1 179 45 45 GLU H H 8.58 0.01 1 180 45 45 GLU HA H 4.06 0.01 1 181 45 45 GLU CA C 58.7 0.1 1 182 45 45 GLU CB C 28.9 0.1 1 183 45 45 GLU N N 124.8 0.1 1 184 46 46 LEU H H 7.89 0.01 1 185 46 46 LEU HA H 4.15 0.01 1 186 46 46 LEU CA C 54.9 0.1 1 187 46 46 LEU CB C 42.0 0.1 1 188 46 46 LEU N N 118.5 0.1 1 189 47 47 GLY H H 7.80 0.01 1 190 47 47 GLY HA2 H 3.96 0.01 2 191 47 47 GLY HA3 H 3.67 0.01 2 192 47 47 GLY CA C 44.2 0.1 1 193 47 47 GLY N N 104.9 0.1 1 194 48 48 PHE H H 7.23 0.01 1 195 48 48 PHE HA H 5.21 0.01 1 196 48 48 PHE CA C 54.8 0.1 1 197 48 48 PHE CB C 39.0 0.1 1 198 48 48 PHE N N 119.9 0.1 1 199 49 49 ASP H H 8.30 0.01 1 200 49 49 ASP HA H 4.70 0.01 1 201 49 49 ASP CA C 54.4 0.1 1 202 49 49 ASP CB C 41.9 0.1 1 203 49 49 ASP N N 121.6 0.1 1 204 50 50 VAL H H 8.03 0.01 1 205 50 50 VAL HA H 5.40 0.01 1 206 50 50 VAL CA C 58.7 0.1 1 207 50 50 VAL CB C 34.3 0.1 1 208 50 50 VAL N N 118.5 0.1 1 209 51 51 LYS H H 8.86 0.01 1 210 51 51 LYS HA H 4.86 0.01 1 211 51 51 LYS CA C 54.1 0.1 1 212 51 51 LYS CB C 35.4 0.1 1 213 51 51 LYS N N 124.7 0.1 1 214 52 52 SER H H 8.75 0.01 1 215 52 52 SER HA H 5.14 0.01 1 216 52 52 SER CA C 58.2 0.1 1 217 52 52 SER CB C 64.4 0.1 1 218 52 52 SER N N 116.5 0.1 1 219 53 53 GLU H H 8.54 0.01 1 220 53 53 GLU HA H 4.54 0.01 1 221 53 53 GLU CA C 54.9 0.1 1 222 53 53 GLU CB C 31.6 0.1 1 223 53 53 GLU N N 125.4 0.1 1 224 54 54 GLY H H 9.05 0.01 1 225 54 54 GLY HA2 H 4.06 0.01 2 226 54 54 GLY HA3 H 3.71 0.01 2 227 54 54 GLY CA C 46.9 0.1 1 228 54 54 GLY N N 117.3 0.1 1 229 55 55 ASP H H 8.83 0.01 1 230 55 55 ASP HA H 4.64 0.01 1 231 55 55 ASP CA C 53.5 0.1 1 232 55 55 ASP CB C 39.9 0.1 1 233 55 55 ASP N N 127.1 0.1 1 234 56 56 LEU H H 8.23 0.01 1 235 56 56 LEU HA H 5.07 0.01 1 236 56 56 LEU CA C 53.3 0.1 1 237 56 56 LEU CB C 44.8 0.1 1 238 56 56 LEU N N 119.2 0.1 1 239 57 57 ILE H H 9.16 0.01 1 240 57 57 ILE HA H 4.37 0.01 1 241 57 57 ILE CA C 60.6 0.1 1 242 57 57 ILE CB C 39.0 0.1 1 243 57 57 ILE N N 124.7 0.1 1 244 58 58 ILE H H 9.14 0.01 1 245 58 58 ILE HA H 5.28 0.01 1 246 58 58 ILE CA C 57.1 0.1 1 247 58 58 ILE N N 126.7 0.1 1 248 59 59 ALA H H 9.38 0.01 1 249 59 59 ALA HA H 5.55 0.01 1 250 59 59 ALA CA C 49.0 0.1 1 251 59 59 ALA CB C 22.3 0.1 1 252 59 59 ALA N N 130.5 0.1 1 253 60 60 SER H H 7.69 0.01 1 254 60 60 SER HA H 4.77 0.01 1 255 60 60 SER CA C 56.6 0.1 1 256 60 60 SER CB C 64.6 0.1 1 257 60 60 SER N N 113.3 0.1 1 258 61 61 ILE H H 8.07 0.01 1 259 61 61 ILE HA H 4.61 0.01 1 260 61 61 ILE CA C 57.0 0.1 1 261 61 61 ILE N N 118.8 0.1 1 262 62 62 PRO HA H 4.22 0.01 1 263 62 62 PRO CA C 64.6 0.1 1 264 62 62 PRO CB C 30.1 0.1 1 265 63 63 GLY H H 8.33 0.01 1 266 63 63 GLY HA2 H 4.44 0.01 2 267 63 63 GLY HA3 H 3.47 0.01 2 268 63 63 GLY CA C 45.2 0.1 1 269 63 63 GLY N N 114.5 0.1 1 270 64 64 ILE H H 7.99 0.01 1 271 64 64 ILE HA H 4.25 0.01 1 272 64 64 ILE CA C 61.4 0.1 1 273 64 64 ILE CB C 39.7 0.1 1 274 64 64 ILE N N 118.8 0.1 1 275 65 65 SER H H 8.86 0.01 1 276 65 65 SER HA H 4.30 0.01 1 277 65 65 SER CA C 60.9 0.1 1 278 65 65 SER CB C 63.1 0.1 1 279 65 65 SER N N 121.8 0.1 1 280 66 66 ARG H H 8.13 0.01 1 281 66 66 ARG HA H 4.51 0.01 1 282 66 66 ARG CA C 56.1 0.1 1 283 66 66 ARG CB C 32.0 0.1 1 284 66 66 ARG N N 123.1 0.1 1 285 67 67 ILE H H 8.82 0.01 1 286 67 67 ILE HA H 4.48 0.01 1 287 67 67 ILE CA C 60.5 0.1 1 288 67 67 ILE N N 128.3 0.1 1 289 68 68 GLU H H 8.79 0.01 1 290 68 68 GLU HA H 4.95 0.01 1 291 68 68 GLU CA C 54.2 0.1 1 292 68 68 GLU N N 125.4 0.1 1 293 69 69 ILE H H 9.76 0.01 1 294 69 69 ILE HA H 5.14 0.01 1 295 69 69 ILE CA C 59.9 0.1 1 296 69 69 ILE N N 123.9 0.1 1 297 70 70 LYS H H 9.35 0.01 1 298 70 70 LYS HA H 5.23 0.01 1 299 70 70 LYS CA C 51.9 0.1 1 300 70 70 LYS N N 127.8 0.1 1 301 71 71 PRO HA H 4.59 0.01 1 302 71 71 PRO CA C 62.2 0.1 1 303 71 71 PRO CB C 31.9 0.1 1 304 72 72 ASP H H 8.40 0.01 1 305 72 72 ASP HA H 4.81 0.01 1 306 72 72 ASP CA C 53.1 0.1 1 307 72 72 ASP CB C 43.4 0.1 1 308 72 72 ASP N N 124.2 0.1 1 309 73 73 LYS H H 9.42 0.01 1 310 73 73 LYS HA H 4.18 0.01 1 311 73 73 LYS CA C 57.7 0.1 1 312 73 73 LYS CB C 30.5 0.1 1 313 73 73 LYS N N 122.4 0.1 1 314 74 74 ARG H H 8.77 0.01 1 315 74 74 ARG HA H 4.18 0.01 1 316 74 74 ARG CA C 55.9 0.1 1 317 74 74 ARG CB C 27.8 0.1 1 318 74 74 ARG N N 119.5 0.1 1 319 75 75 LYS H H 7.71 0.01 1 320 75 75 LYS HA H 5.22 0.01 1 321 75 75 LYS CA C 54.3 0.1 1 322 75 75 LYS CB C 35.3 0.1 1 323 75 75 LYS N N 116.8 0.1 1 324 76 76 ILE H H 8.70 0.01 1 325 76 76 ILE HA H 4.76 0.01 1 326 76 76 ILE CA C 59.5 0.1 1 327 76 76 ILE CB C 41.1 0.1 1 328 76 76 ILE N N 112.0 0.1 1 329 77 77 LEU H H 8.53 0.01 1 330 77 77 LEU HA H 5.21 0.01 1 331 77 77 LEU CA C 53.2 0.1 1 332 77 77 LEU N N 125.2 0.1 1 333 78 78 VAL H H 9.23 0.01 1 334 78 78 VAL HA H 5.38 0.01 1 335 78 78 VAL CA C 60.4 0.1 1 336 78 78 VAL N N 123.0 0.1 1 337 79 79 ASN H H 9.52 0.01 1 338 79 79 ASN HA H 5.50 0.01 1 339 79 79 ASN HD21 H 7.56 0.01 2 340 79 79 ASN HD22 H 6.89 0.01 2 341 79 79 ASN CA C 51.3 0.1 1 342 79 79 ASN CB C 41.3 0.1 1 343 79 79 ASN N N 127.0 0.1 1 344 79 79 ASN ND2 N 113.0 0.1 1 345 80 80 THR H H 8.64 0.01 1 346 80 80 THR HA H 4.58 0.01 1 347 80 80 THR CA C 61.2 0.1 1 348 80 80 THR CB C 69.3 0.1 1 349 80 80 THR N N 118.0 0.1 1 350 81 81 GLY H H 8.08 0.01 1 351 81 81 GLY CA C 44.3 0.1 1 352 81 81 GLY N N 110.4 0.1 1 353 82 82 ASP H H 8.10 0.01 1 354 82 82 ASP HA H 4.46 0.01 1 355 82 82 ASP CA C 53.8 0.1 1 356 82 82 ASP CB C 40.8 0.1 1 357 82 82 ASP N N 118.2 0.1 1 358 83 83 TYR H H 8.38 0.01 1 359 83 83 TYR HA H 4.93 0.01 1 360 83 83 TYR CA C 55.4 0.1 1 361 83 83 TYR CB C 37.7 0.1 1 362 83 83 TYR N N 121.2 0.1 1 363 84 84 ASP H H 8.75 0.01 1 364 84 84 ASP HA H 4.49 0.01 1 365 84 84 ASP CA C 54.1 0.1 1 366 84 84 ASP CB C 40.6 0.1 1 367 84 84 ASP N N 123.7 0.1 1 368 85 85 SER H H 8.73 0.01 1 369 85 85 SER HA H 4.22 0.01 1 370 85 85 SER CA C 60.2 0.1 1 371 85 85 SER CB C 62.6 0.1 1 372 85 85 SER N N 119.1 0.1 1 373 86 86 ASP H H 8.46 0.01 1 374 86 86 ASP HA H 4.69 0.01 1 375 86 86 ASP CA C 53.2 0.1 1 376 86 86 ASP CB C 39.9 0.1 1 377 86 86 ASP N N 119.0 0.1 1 378 87 87 ALA H H 7.37 0.01 1 379 87 87 ALA HA H 4.30 0.01 1 380 87 87 ALA CA C 51.5 0.1 1 381 87 87 ALA CB C 19.6 0.1 1 382 87 87 ALA N N 122.1 0.1 1 383 88 88 ASP H H 8.56 0.01 1 384 88 88 ASP HA H 4.65 0.01 1 385 88 88 ASP CA C 53.1 0.1 1 386 88 88 ASP CB C 40.6 0.1 1 387 88 88 ASP N N 121.7 0.1 1 388 89 89 LYS H H 8.58 0.01 1 389 89 89 LYS HA H 3.83 0.01 1 390 89 89 LYS CA C 59.4 0.1 1 391 89 89 LYS CB C 31.8 0.1 1 392 89 89 LYS N N 125.9 0.1 1 393 90 90 LEU H H 8.01 0.01 1 394 90 90 LEU HA H 4.17 0.01 1 395 90 90 LEU CA C 57.0 0.1 1 396 90 90 LEU CB C 40.5 0.1 1 397 90 90 LEU N N 117.9 0.1 1 398 91 91 ALA H H 7.66 0.01 1 399 91 91 ALA HA H 4.17 0.01 1 400 91 91 ALA CA C 54.2 0.1 1 401 91 91 ALA CB C 17.8 0.1 1 402 91 91 ALA N N 122.5 0.1 1 403 92 92 VAL H H 8.15 0.01 1 404 92 92 VAL HA H 3.83 0.01 1 405 92 92 VAL CA C 65.6 0.1 1 406 92 92 VAL CB C 30.8 0.1 1 407 92 92 VAL N N 119.7 0.1 1 408 93 93 VAL H H 7.97 0.01 1 409 93 93 VAL HA H 3.79 0.01 1 410 93 93 VAL CA C 66.2 0.1 1 411 93 93 VAL CB C 31.2 0.1 1 412 93 93 VAL N N 120.2 0.1 1 413 94 94 ARG H H 7.60 0.01 1 414 94 94 ARG HA H 4.23 0.01 1 415 94 94 ARG CA C 59.4 0.1 1 416 94 94 ARG CB C 29.4 0.1 1 417 94 94 ARG N N 119.8 0.1 1 418 95 95 THR H H 8.23 0.01 1 419 95 95 THR HA H 4.06 0.01 1 420 95 95 THR CA C 66.0 0.1 1 421 95 95 THR CB C 67.8 0.1 1 422 95 95 THR N N 117.9 0.1 1 423 96 96 TYR H H 9.07 0.01 1 424 96 96 TYR HA H 3.94 0.01 1 425 96 96 TYR CA C 61.4 0.1 1 426 96 96 TYR CB C 37.6 0.1 1 427 96 96 TYR N N 124.1 0.1 1 428 97 97 ASN H H 9.04 0.01 1 429 97 97 ASN HA H 4.29 0.01 1 430 97 97 ASN HD21 H 7.62 0.01 2 431 97 97 ASN HD22 H 6.65 0.01 2 432 97 97 ASN CA C 55.6 0.1 1 433 97 97 ASN CB C 37.0 0.1 1 434 97 97 ASN N N 118.8 0.1 1 435 97 97 ASN ND2 N 112.2 0.1 1 436 98 98 ASP H H 8.32 0.01 1 437 98 98 ASP HA H 4.46 0.01 1 438 98 98 ASP CA C 57.4 0.1 1 439 98 98 ASP CB C 40.7 0.1 1 440 98 98 ASP N N 122.6 0.1 1 441 99 99 PHE H H 8.03 0.01 1 442 99 99 PHE HA H 4.32 0.01 1 443 99 99 PHE CA C 60.1 0.1 1 444 99 99 PHE CB C 38.0 0.1 1 445 99 99 PHE N N 121.7 0.1 1 446 100 100 ILE H H 8.18 0.01 1 447 100 100 ILE HA H 3.13 0.01 1 448 100 100 ILE CA C 60.5 0.1 1 449 100 100 ILE N N 117.7 0.1 1 450 101 101 GLU H H 8.33 0.01 1 451 101 101 GLU HA H 3.97 0.01 1 452 101 101 GLU CA C 58.9 0.1 1 453 101 101 GLU CB C 29.0 0.1 1 454 101 101 GLU N N 125.7 0.1 1 455 102 102 LYS H H 8.24 0.01 1 456 102 102 LYS HA H 4.09 0.01 1 457 102 102 LYS CA C 57.9 0.1 1 458 102 102 LYS CB C 32.6 0.1 1 459 102 102 LYS N N 120.4 0.1 1 460 103 103 LEU H H 7.85 0.01 1 461 103 103 LEU HA H 4.12 0.01 1 462 103 103 LEU CA C 56.6 0.1 1 463 103 103 LEU CB C 43.0 0.1 1 464 103 103 LEU N N 116.8 0.1 1 465 104 104 THR H H 7.87 0.01 1 466 104 104 THR HA H 4.45 0.01 1 467 104 104 THR CA C 61.6 0.1 1 468 104 104 THR CB C 71.4 0.1 1 469 104 104 THR N N 103.6 0.1 1 470 105 105 GLY H H 7.51 0.01 1 471 105 105 GLY HA2 H 2.50 0.01 2 472 105 105 GLY HA3 H 2.76 0.01 2 473 105 105 GLY CA C 44.0 0.1 1 474 105 105 GLY N N 110.1 0.1 1 475 106 106 TYR H H 7.18 0.01 1 476 106 106 TYR HA H 5.07 0.01 1 477 106 106 TYR CA C 55.8 0.1 1 478 106 106 TYR CB C 40.2 0.1 1 479 106 106 TYR N N 116.9 0.1 1 480 107 107 SER H H 9.07 0.01 1 481 107 107 SER HA H 4.38 0.01 1 482 107 107 SER CA C 55.7 0.1 1 483 107 107 SER CB C 65.3 0.1 1 484 107 107 SER N N 117.6 0.1 1 485 108 108 ALA H H 9.00 0.01 1 486 108 108 ALA HA H 4.00 0.01 1 487 108 108 ALA CA C 55.0 0.1 1 488 108 108 ALA CB C 17.3 0.1 1 489 108 108 ALA N N 124.4 0.1 1 490 109 109 LYS H H 8.30 0.01 1 491 109 109 LYS HA H 4.05 0.01 1 492 109 109 LYS CA C 58.8 0.1 1 493 109 109 LYS CB C 32.0 0.1 1 494 109 109 LYS N N 118.5 0.1 1 495 110 110 GLU H H 7.74 0.01 1 496 110 110 GLU HA H 4.02 0.01 1 497 110 110 GLU CA C 58.5 0.1 1 498 110 110 GLU CB C 29.9 0.1 1 499 110 110 GLU N N 119.8 0.1 1 500 111 111 ARG H H 8.29 0.01 1 501 111 111 ARG HA H 3.90 0.01 1 502 111 111 ARG CA C 59.0 0.1 1 503 111 111 ARG CB C 29.8 0.1 1 504 111 111 ARG N N 118.5 0.1 1 505 112 112 LYS H H 7.85 0.01 1 506 112 112 LYS HA H 4.11 0.01 1 507 112 112 LYS CA C 58.3 0.1 1 508 112 112 LYS CB C 31.7 0.1 1 509 112 112 LYS N N 119.5 0.1 1 510 113 113 LYS H H 7.53 0.01 1 511 113 113 LYS HA H 4.18 0.01 1 512 113 113 LYS CA C 57.4 0.1 1 513 113 113 LYS CB C 31.9 0.1 1 514 113 113 LYS N N 118.6 0.1 1 515 114 114 MET H H 7.70 0.01 1 516 114 114 MET HA H 4.30 0.01 1 517 114 114 MET CA C 56.5 0.1 1 518 114 114 MET CB C 32.6 0.1 1 519 114 114 MET N N 117.5 0.1 1 520 115 115 MET H H 7.79 0.01 1 521 115 115 MET HA H 4.50 0.01 1 522 115 115 MET CA C 55.4 0.1 1 523 115 115 MET CB C 32.2 0.1 1 524 115 115 MET N N 118.4 0.1 1 525 116 116 THR H H 7.88 0.01 1 526 116 116 THR HA H 4.37 0.01 1 527 116 116 THR CA C 61.6 0.1 1 528 116 116 THR CB C 69.3 0.1 1 529 116 116 THR N N 114.3 0.1 1 530 117 117 LYS H H 8.29 0.01 1 531 117 117 LYS HA H 4.37 0.01 1 532 117 117 LYS CA C 56.0 0.1 1 533 117 117 LYS CB C 32.3 0.1 1 534 117 117 LYS N N 123.6 0.1 1 535 118 118 ASP H H 8.34 0.01 1 536 118 118 ASP HA H 4.66 0.01 1 537 118 118 ASP CA C 53.9 0.1 1 538 118 118 ASP CB C 40.7 0.1 1 539 118 118 ASP N N 121.3 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details ; 6 HIS HB2 and HB3 protons are geminal atoms (code 2), but also they have interreesidue ambiguity (code 5), they could be for HIS 5, HIS 6, HIS 7, HIS 8, HIS 9 and HIS 10 10 HIS HB2 and HB3 protons are geminal atoms (code 2), but also they have interreesidue ambiguity (code 5), they could be for HIS 5, HIS 6, HIS 7, HIS 8, HIS 9 and HIS 10 Ambiguity code 5 for 6 HIS HA and 10 HIS HA is right; ambiguity is among HIS 5, HIS 6, HIS 7, HIS 8, HIS 9 and HIS 10. Ambiguity code 5 for 1 MET atoms is right. This is the most likely assignment, but it could be for MET 23, MET 114 or MET 115. ; loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name H6TA0095 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLY H H 8.33 0.01 1 2 2 2 GLY HA2 H 4.07 0.01 2 3 2 2 GLY HA3 H 3.99 0.01 2 4 3 3 THR H H 7.97 0.01 1 5 3 3 THR HA H 4.32 0.01 1 6 3 3 THR HB H 3.92 0.01 1 7 3 3 THR HG2 H 1.61 0.01 1 8 4 4 SER H H 8.46 0.01 1 9 4 4 SER HA H 4.30 0.01 1 10 4 4 SER HB2 H 3.79 0.01 2 11 4 4 SER HB3 H 3.95 0.01 2 12 6 6 HIS HA H 5.02 0.01 5 13 6 6 HIS HB2 H 3.63 0.01 5 14 6 6 HIS HB3 H 3.78 0.01 5 15 10 10 HIS HA H 4.66 0.01 5 16 10 10 HIS HB2 H 3.09 0.01 5 17 10 10 HIS HB3 H 3.15 0.01 5 18 11 11 SER HA H 4.58 0.01 1 19 11 11 SER HB2 H 3.87 0.01 2 20 11 11 SER HB3 H 3.91 0.01 2 21 12 12 SER HA H 4.51 0.01 1 22 12 12 SER HB2 H 3.93 0.01 2 23 12 12 SER HB3 H 3.97 0.01 2 24 13 13 GLY H H 8.55 0.01 1 25 13 13 GLY HA2 H 4.00 0.01 2 26 13 13 GLY HA3 H 4.07 0.01 2 27 14 14 ARG H H 8.24 0.01 1 28 14 14 ARG HA H 4.35 0.01 1 29 14 14 ARG HB2 H 1.77 0.01 2 30 14 14 ARG HB3 H 1.91 0.01 2 31 14 14 ARG HG2 H 1.61 0.01 1 32 14 14 ARG HG3 H 1.61 0.01 1 33 14 14 ARG HD2 H 3.19 0.01 1 34 14 14 ARG HD3 H 3.19 0.01 1 35 15 15 GLU H H 8.68 0.01 1 36 15 15 GLU HA H 4.24 0.01 1 37 15 15 GLU HB2 H 1.98 0.01 2 38 15 15 GLU HB3 H 2.07 0.01 2 39 15 15 GLU HG2 H 2.30 0.01 1 40 15 15 GLU HG3 H 2.30 0.01 1 41 16 16 ASN H H 8.44 0.01 1 42 16 16 ASN HA H 4.69 0.01 1 43 16 16 ASN HB2 H 2.73 0.01 2 44 16 16 ASN HB3 H 2.82 0.01 2 45 16 16 ASN HD21 H 7.61 0.01 2 46 16 16 ASN HD22 H 6.94 0.01 2 47 17 17 LEU H H 8.12 0.01 1 48 17 17 LEU HA H 4.24 0.01 1 49 17 17 LEU HB2 H 1.49 0.01 1 50 17 17 LEU HB3 H 1.49 0.01 1 51 17 17 LEU HG H 1.37 0.01 1 52 17 17 LEU HD1 H 0.80 0.01 2 53 17 17 LEU HD2 H 0.86 0.01 2 54 18 18 TYR H H 8.14 0.01 1 55 18 18 TYR HA H 4.51 0.01 1 56 18 18 TYR HB2 H 2.90 0.01 2 57 18 18 TYR HB3 H 2.99 0.01 2 58 18 18 TYR HD1 H 7.03 0.01 1 59 18 18 TYR HD2 H 7.03 0.01 1 60 18 18 TYR HE1 H 6.79 0.01 1 61 18 18 TYR HE2 H 6.79 0.01 1 62 19 19 PHE H H 8.07 0.01 1 63 19 19 PHE HA H 4.51 0.01 1 64 19 19 PHE HB2 H 3.03 0.01 1 65 19 19 PHE HB3 H 3.03 0.01 1 66 19 19 PHE HD1 H 7.18 0.01 1 67 19 19 PHE HD2 H 7.18 0.01 1 68 19 19 PHE HE1 H 7.25 0.01 1 69 19 19 PHE HE2 H 7.25 0.01 1 70 20 20 GLN H H 8.27 0.01 1 71 20 20 GLN HA H 4.25 0.01 1 72 20 20 GLN HG2 H 2.29 0.01 1 73 20 20 GLN HG3 H 2.29 0.01 1 74 20 20 GLN HE21 H 7.52 0.01 2 75 20 20 GLN HE22 H 6.86 0.01 2 76 21 21 GLY H H 7.97 0.01 1 77 21 21 GLY HA2 H 3.91 0.01 1 78 21 21 GLY HA3 H 3.91 0.01 1 79 22 22 HIS H H 8.15 0.01 1 80 22 22 HIS HA H 4.73 0.01 1 81 22 22 HIS HB2 H 3.07 0.01 2 82 22 22 HIS HB3 H 3.22 0.01 2 83 22 22 HIS HD2 H 7.06 0.01 1 84 23 23 MET H H 8.26 0.01 1 85 23 23 MET HA H 4.73 0.01 1 86 23 23 MET HB2 H 1.95 0.01 1 87 23 23 MET HB3 H 1.95 0.01 1 88 23 23 MET HG2 H 2.41 0.01 2 89 23 23 MET HG3 H 2.49 0.01 2 90 24 24 ARG H H 8.96 0.01 1 91 24 24 ARG HA H 4.54 0.01 1 92 24 24 ARG HB2 H 1.69 0.01 2 93 24 24 ARG HB3 H 1.78 0.01 2 94 24 24 ARG HG2 H 1.60 0.01 1 95 24 24 ARG HG3 H 1.60 0.01 1 96 25 25 GLU H H 8.24 0.01 1 97 25 25 GLU HA H 5.08 0.01 1 98 25 25 GLU HB2 H 1.84 0.01 1 99 25 25 GLU HB3 H 1.84 0.01 1 100 25 25 GLU HG2 H 2.03 0.01 2 101 25 25 GLU HG3 H 2.14 0.01 2 102 26 26 TYR H H 9.09 0.01 1 103 26 26 TYR HA H 5.07 0.01 1 104 26 26 TYR HB2 H 2.60 0.01 2 105 26 26 TYR HB3 H 3.38 0.01 2 106 26 26 TYR HD1 H 6.99 0.01 1 107 26 26 TYR HD2 H 6.99 0.01 1 108 26 26 TYR HE1 H 6.73 0.01 1 109 26 26 TYR HE2 H 6.73 0.01 1 110 27 27 PRO HA H 4.73 0.01 1 111 27 27 PRO HB2 H 1.81 0.01 2 112 27 27 PRO HB3 H 2.37 0.01 2 113 27 27 PRO HG2 H 1.97 0.01 1 114 27 27 PRO HG3 H 1.97 0.01 1 115 27 27 PRO HD2 H 3.79 0.01 1 116 27 27 PRO HD3 H 3.79 0.01 1 117 28 28 VAL H H 7.76 0.01 1 118 28 28 VAL HA H 4.51 0.01 1 119 28 28 VAL HB H 1.54 0.01 1 120 28 28 VAL HG1 H 0.95 0.01 2 121 28 28 VAL HG2 H 0.86 0.01 2 122 29 29 LYS H H 8.65 0.01 1 123 29 29 LYS HA H 3.86 0.01 1 124 29 29 LYS HB2 H 0.41 0.01 2 125 29 29 LYS HB3 H 1.27 0.01 2 126 29 29 LYS HG2 H 1.01 0.01 2 127 29 29 LYS HG3 H 1.59 0.01 2 128 29 29 LYS HD2 H 1.09 0.01 2 129 29 29 LYS HD3 H 1.44 0.01 2 130 29 29 LYS HE2 H 2.42 0.01 2 131 29 29 LYS HE3 H 2.71 0.01 2 132 30 30 LYS H H 8.35 0.01 1 133 30 30 LYS HA H 4.15 0.01 1 134 30 30 LYS HE2 H 3.04 0.01 1 135 30 30 LYS HE3 H 3.04 0.01 1 136 31 31 GLY H H 8.89 0.01 1 137 31 31 GLY HA2 H 4.39 0.01 2 138 31 31 GLY HA3 H 3.61 0.01 2 139 32 32 PHE H H 8.50 0.01 1 140 32 32 PHE HA H 4.51 0.01 1 141 32 32 PHE HB2 H 2.89 0.01 2 142 32 32 PHE HB3 H 3.46 0.01 2 143 32 32 PHE HD1 H 7.05 0.01 1 144 32 32 PHE HD2 H 7.05 0.01 1 145 32 32 PHE HE1 H 7.29 0.01 1 146 32 32 PHE HE2 H 7.29 0.01 1 147 32 32 PHE HZ H 7.33 0.01 1 148 33 33 PRO HA H 4.48 0.01 1 149 33 33 PRO HB2 H 1.97 0.01 2 150 33 33 PRO HB3 H 2.14 0.01 2 151 33 33 PRO HG2 H 2.13 0.01 1 152 33 33 PRO HG3 H 2.13 0.01 1 153 33 33 PRO HD2 H 3.70 0.01 2 154 33 33 PRO HD3 H 4.12 0.01 2 155 34 34 THR H H 8.32 0.01 1 156 34 34 THR HA H 4.57 0.01 1 157 34 34 THR HB H 4.67 0.01 1 158 34 34 THR HG2 H 1.16 0.01 1 159 35 35 ASP H H 7.64 0.01 1 160 35 35 ASP HA H 5.00 0.01 1 161 35 35 ASP HB2 H 2.80 0.01 2 162 35 35 ASP HB3 H 3.05 0.01 2 163 36 36 TYR H H 8.70 0.01 1 164 36 36 TYR HA H 3.84 0.01 1 165 36 36 TYR HB2 H 3.08 0.01 2 166 36 36 TYR HB3 H 3.17 0.01 2 167 36 36 TYR HD1 H 7.28 0.01 1 168 36 36 TYR HD2 H 7.28 0.01 1 169 36 36 TYR HE1 H 6.87 0.01 1 170 36 36 TYR HE2 H 6.87 0.01 1 171 37 37 ASP H H 8.71 0.01 1 172 37 37 ASP HA H 4.43 0.01 1 173 37 37 ASP HB2 H 2.72 0.01 2 174 37 37 ASP HB3 H 2.80 0.01 2 175 38 38 SER H H 8.31 0.01 1 176 38 38 SER HA H 4.23 0.01 1 177 38 38 SER HB2 H 3.85 0.01 2 178 38 38 SER HB3 H 3.90 0.01 2 179 39 39 ILE H H 8.41 0.01 1 180 39 39 ILE HA H 3.57 0.01 1 181 39 39 ILE HB H 1.72 0.01 1 182 39 39 ILE HG12 H 0.94 0.01 2 183 39 39 ILE HG13 H 1.59 0.01 2 184 39 39 ILE HG2 H 0.81 0.01 1 185 39 39 ILE HD1 H 0.53 0.01 1 186 40 40 LYS H H 8.11 0.01 1 187 40 40 LYS HA H 3.81 0.01 1 188 40 40 LYS HB2 H 1.89 0.01 2 189 40 40 LYS HB3 H 1.97 0.01 2 190 40 40 LYS HG2 H 1.35 0.01 1 191 40 40 LYS HG3 H 1.35 0.01 1 192 40 40 LYS HD2 H 1.72 0.01 1 193 40 40 LYS HD3 H 1.72 0.01 1 194 41 41 ARG H H 8.03 0.01 1 195 41 41 ARG HA H 4.07 0.01 1 196 41 41 ARG HB2 H 1.82 0.01 2 197 41 41 ARG HB3 H 1.93 0.01 2 198 41 41 ARG HG2 H 1.63 0.01 2 199 41 41 ARG HG3 H 1.82 0.01 2 200 41 41 ARG HD2 H 3.25 0.01 2 201 41 41 ARG HD3 H 3.28 0.01 2 202 41 41 ARG HE H 7.45 0.01 1 203 42 42 LYS H H 8.00 0.01 1 204 42 42 LYS HA H 4.22 0.01 1 205 42 42 LYS HB2 H 1.76 0.01 2 206 42 42 LYS HB3 H 1.99 0.01 2 207 42 42 LYS HG2 H 1.51 0.01 1 208 42 42 LYS HG3 H 1.51 0.01 1 209 43 43 ILE H H 8.23 0.01 1 210 43 43 ILE HA H 3.69 0.01 1 211 43 43 ILE HB H 1.97 0.01 1 212 43 43 ILE HG12 H 0.99 0.01 2 213 43 43 ILE HG13 H 2.27 0.01 2 214 43 43 ILE HG2 H 1.14 0.01 1 215 43 43 ILE HD1 H 0.90 0.01 1 216 44 44 SER H H 7.93 0.01 1 217 44 44 SER HA H 4.66 0.01 1 218 44 44 SER HB2 H 4.07 0.01 1 219 44 44 SER HB3 H 4.07 0.01 1 220 45 45 GLU H H 8.59 0.01 1 221 45 45 GLU HA H 4.07 0.01 1 222 45 45 GLU HB2 H 2.22 0.01 2 223 45 45 GLU HB3 H 2.36 0.01 2 224 45 45 GLU HG2 H 2.28 0.01 2 225 45 45 GLU HG3 H 2.54 0.01 2 226 46 46 LEU H H 7.86 0.01 1 227 46 46 LEU HA H 4.14 0.01 1 228 46 46 LEU HB2 H 1.55 0.01 1 229 46 46 LEU HB3 H 1.55 0.01 1 230 46 46 LEU HG H 1.62 0.01 1 231 46 46 LEU HD1 H 1.01 0.01 2 232 46 46 LEU HD2 H 1.01 0.01 2 233 47 47 GLY H H 7.86 0.01 1 234 47 47 GLY HA2 H 3.96 0.01 2 235 47 47 GLY HA3 H 3.69 0.01 2 236 48 48 PHE H H 7.29 0.01 1 237 48 48 PHE HA H 5.22 0.01 1 238 48 48 PHE HB2 H 2.72 0.01 2 239 48 48 PHE HB3 H 3.62 0.01 2 240 48 48 PHE HD1 H 7.27 0.01 1 241 48 48 PHE HD2 H 7.27 0.01 1 242 48 48 PHE HE1 H 7.36 0.01 1 243 48 48 PHE HE2 H 7.36 0.01 1 244 48 48 PHE HZ H 7.41 0.01 1 245 49 49 ASP H H 8.40 0.01 1 246 49 49 ASP HA H 4.70 0.01 1 247 49 49 ASP HB2 H 2.67 0.01 2 248 49 49 ASP HB3 H 2.73 0.01 2 249 50 50 VAL H H 8.05 0.01 1 250 50 50 VAL HA H 5.41 0.01 1 251 50 50 VAL HB H 2.10 0.01 1 252 50 50 VAL HG1 H 1.05 0.01 2 253 50 50 VAL HG2 H 1.05 0.01 2 254 51 51 LYS H H 8.92 0.01 1 255 51 51 LYS HA H 4.86 0.01 1 256 51 51 LYS HB2 H 1.90 0.01 2 257 51 51 LYS HB3 H 2.05 0.01 2 258 51 51 LYS HG2 H 1.26 0.01 2 259 51 51 LYS HG3 H 1.51 0.01 2 260 51 51 LYS HD2 H 1.74 0.01 1 261 51 51 LYS HD3 H 1.74 0.01 1 262 52 52 SER H H 8.80 0.01 1 263 52 52 SER HA H 5.16 0.01 1 264 52 52 SER HB2 H 3.86 0.01 2 265 52 52 SER HB3 H 4.00 0.01 2 266 53 53 GLU H H 8.57 0.01 1 267 53 53 GLU HA H 4.55 0.01 1 268 53 53 GLU HB2 H 1.86 0.01 2 269 53 53 GLU HB3 H 2.02 0.01 2 270 53 53 GLU HG2 H 2.18 0.01 1 271 53 53 GLU HG3 H 2.18 0.01 1 272 54 54 GLY H H 9.09 0.01 1 273 54 54 GLY HA2 H 4.06 0.01 2 274 54 54 GLY HA3 H 3.71 0.01 2 275 55 55 ASP H H 8.88 0.01 1 276 55 55 ASP HA H 4.64 0.01 1 277 55 55 ASP HB2 H 2.79 0.01 2 278 55 55 ASP HB3 H 2.92 0.01 2 279 56 56 LEU H H 8.29 0.01 1 280 56 56 LEU HA H 5.09 0.01 1 281 56 56 LEU HB2 H 1.35 0.01 2 282 56 56 LEU HB3 H 2.11 0.01 2 283 56 56 LEU HG H 1.86 0.01 1 284 56 56 LEU HD1 H 0.84 0.01 2 285 56 56 LEU HD2 H 0.90 0.01 2 286 57 57 ILE H H 9.19 0.01 1 287 57 57 ILE HA H 4.40 0.01 1 288 57 57 ILE HB H 1.85 0.01 1 289 57 57 ILE HG12 H 1.43 0.01 2 290 57 57 ILE HG13 H 1.75 0.01 2 291 57 57 ILE HG2 H 0.81 0.01 1 292 57 57 ILE HD1 H 0.72 0.01 1 293 58 58 ILE H H 9.18 0.01 1 294 58 58 ILE HA H 5.27 0.01 1 295 58 58 ILE HB H 2.02 0.01 1 296 58 58 ILE HG12 H 1.34 0.01 1 297 58 58 ILE HG13 H 1.34 0.01 1 298 58 58 ILE HG2 H 0.89 0.01 1 299 58 58 ILE HD1 H 0.81 0.01 1 300 59 59 ALA H H 9.39 0.01 1 301 59 59 ALA HA H 5.57 0.01 1 302 59 59 ALA HB H 1.33 0.01 1 303 60 60 SER H H 7.74 0.01 1 304 60 60 SER HA H 4.77 0.01 1 305 60 60 SER HB2 H 3.69 0.01 2 306 60 60 SER HB3 H 3.90 0.01 2 307 61 61 ILE H H 8.11 0.01 1 308 61 61 ILE HA H 4.63 0.01 1 309 61 61 ILE HB H 1.25 0.01 1 310 61 61 ILE HG12 H 0.58 0.01 2 311 61 61 ILE HG13 H 0.94 0.01 2 312 61 61 ILE HG2 H -0.45 0.01 1 313 61 61 ILE HD1 H 0.34 0.01 1 314 62 62 PRO HA H 4.22 0.01 1 315 62 62 PRO HB2 H 2.02 0.01 2 316 62 62 PRO HB3 H 2.31 0.01 2 317 62 62 PRO HG2 H 2.08 0.01 1 318 62 62 PRO HG3 H 2.08 0.01 1 319 62 62 PRO HD2 H 3.41 0.01 2 320 62 62 PRO HD3 H 3.86 0.01 2 321 63 63 GLY H H 8.41 0.01 1 322 63 63 GLY HA2 H 4.42 0.01 2 323 63 63 GLY HA3 H 3.53 0.01 2 324 64 64 ILE H H 8.10 0.01 1 325 64 64 ILE HA H 4.23 0.01 1 326 64 64 ILE HB H 1.58 0.01 1 327 64 64 ILE HG12 H 1.16 0.01 1 328 64 64 ILE HG13 H 1.16 0.01 1 329 64 64 ILE HG2 H 0.66 0.01 1 330 64 64 ILE HD1 H 0.47 0.01 1 331 65 65 SER H H 8.83 0.01 1 332 65 65 SER HA H 4.30 0.01 1 333 65 65 SER HB2 H 3.97 0.01 1 334 65 65 SER HB3 H 3.97 0.01 1 335 66 66 ARG H H 8.14 0.01 1 336 66 66 ARG HA H 4.51 0.01 1 337 66 66 ARG HB2 H 1.72 0.01 1 338 66 66 ARG HB3 H 1.72 0.01 1 339 66 66 ARG HD2 H 3.32 0.01 1 340 66 66 ARG HD3 H 3.32 0.01 1 341 67 67 ILE H H 8.87 0.01 1 342 67 67 ILE HA H 4.50 0.01 1 343 67 67 ILE HB H 1.75 0.01 1 344 67 67 ILE HG12 H 0.86 0.01 2 345 67 67 ILE HG13 H 1.58 0.01 2 346 67 67 ILE HG2 H 0.92 0.01 1 347 67 67 ILE HD1 H 0.62 0.01 1 348 68 68 GLU H H 8.82 0.01 1 349 68 68 GLU HA H 4.98 0.01 1 350 68 68 GLU HB2 H 1.98 0.01 2 351 68 68 GLU HB3 H 2.13 0.01 2 352 68 68 GLU HG2 H 2.42 0.01 2 353 68 68 GLU HG3 H 2.45 0.01 2 354 69 69 ILE H H 9.81 0.01 1 355 69 69 ILE HA H 5.16 0.01 1 356 69 69 ILE HB H 1.75 0.01 1 357 69 69 ILE HG2 H 0.75 0.01 1 358 69 69 ILE HD1 H 0.81 0.01 1 359 70 70 LYS H H 9.39 0.01 1 360 70 70 LYS HA H 5.26 0.01 1 361 70 70 LYS HB2 H 2.11 0.01 1 362 70 70 LYS HB3 H 2.11 0.01 1 363 70 70 LYS HG2 H 1.57 0.01 1 364 70 70 LYS HG3 H 1.57 0.01 1 365 70 70 LYS HD2 H 1.70 0.01 1 366 70 70 LYS HD3 H 1.70 0.01 1 367 70 70 LYS HE2 H 3.02 0.01 1 368 70 70 LYS HE3 H 3.02 0.01 1 369 71 71 PRO HA H 4.60 0.01 1 370 71 71 PRO HB2 H 2.10 0.01 2 371 71 71 PRO HB3 H 2.16 0.01 2 372 71 71 PRO HG2 H 1.30 0.01 2 373 71 71 PRO HG3 H 1.69 0.01 2 374 71 71 PRO HD2 H 3.54 0.01 2 375 71 71 PRO HD3 H 3.82 0.01 2 376 72 72 ASP H H 8.42 0.01 1 377 72 72 ASP HB2 H 2.49 0.01 2 378 72 72 ASP HB3 H 2.60 0.01 2 379 73 73 LYS H H 9.49 0.01 1 380 73 73 LYS HA H 4.19 0.01 1 381 73 73 LYS HB2 H 1.85 0.01 2 382 73 73 LYS HB3 H 2.00 0.01 2 383 73 73 LYS HG2 H 1.48 0.01 2 384 73 73 LYS HG3 H 1.59 0.01 2 385 73 73 LYS HD2 H 1.77 0.01 2 386 73 73 LYS HD3 H 1.82 0.01 2 387 73 73 LYS HE2 H 3.09 0.01 1 388 73 73 LYS HE3 H 3.09 0.01 1 389 74 74 ARG H H 8.82 0.01 1 390 74 74 ARG HA H 4.21 0.01 1 391 75 75 LYS H H 7.78 0.01 1 392 75 75 LYS HA H 5.21 0.01 1 393 75 75 LYS HB2 H 1.71 0.01 2 394 75 75 LYS HB3 H 1.81 0.01 2 395 75 75 LYS HG2 H 1.13 0.01 2 396 75 75 LYS HG3 H 1.39 0.01 2 397 75 75 LYS HD2 H 1.53 0.01 1 398 75 75 LYS HD3 H 1.53 0.01 1 399 75 75 LYS HE2 H 2.86 0.01 2 400 75 75 LYS HE3 H 2.93 0.01 2 401 76 76 ILE H H 8.75 0.01 1 402 76 76 ILE HA H 4.79 0.01 1 403 76 76 ILE HB H 1.54 0.01 1 404 76 76 ILE HG12 H 0.96 0.01 2 405 76 76 ILE HG13 H 1.63 0.01 2 406 76 76 ILE HG2 H 0.76 0.01 1 407 76 76 ILE HD1 H 0.55 0.01 1 408 77 77 LEU H H 8.59 0.01 1 409 77 77 LEU HA H 5.23 0.01 1 410 77 77 LEU HB2 H 1.70 0.01 2 411 77 77 LEU HB3 H 2.00 0.01 2 412 77 77 LEU HD1 H 0.89 0.01 2 413 77 77 LEU HD2 H 0.94 0.01 2 414 78 78 VAL H H 9.27 0.01 1 415 78 78 VAL HA H 5.40 0.01 1 416 78 78 VAL HB H 2.16 0.01 1 417 78 78 VAL HG1 H 1.14 0.01 2 418 78 78 VAL HG2 H 0.95 0.01 2 419 79 79 ASN H H 9.56 0.01 1 420 79 79 ASN HA H 5.52 0.01 1 421 79 79 ASN HB2 H 2.77 0.01 2 422 79 79 ASN HB3 H 3.13 0.01 2 423 79 79 ASN HD21 H 7.69 0.01 2 424 79 79 ASN HD22 H 6.78 0.01 2 425 80 80 THR H H 8.72 0.01 1 426 80 80 THR HA H 4.63 0.01 1 427 80 80 THR HB H 4.36 0.01 1 428 80 80 THR HG2 H 1.16 0.01 1 429 81 81 GLY H H 8.10 0.01 1 430 82 82 ASP H H 8.29 0.01 1 431 82 82 ASP HA H 4.49 0.01 1 432 82 82 ASP HB2 H 2.52 0.01 2 433 82 82 ASP HB3 H 2.72 0.01 2 434 83 83 TYR H H 8.27 0.01 1 435 83 83 TYR HB2 H 2.99 0.01 2 436 83 83 TYR HB3 H 3.05 0.01 2 437 83 83 TYR HD1 H 7.00 0.01 1 438 83 83 TYR HD2 H 7.00 0.01 1 439 83 83 TYR HE1 H 6.62 0.01 1 440 83 83 TYR HE2 H 6.62 0.01 1 441 84 84 ASP H H 8.64 0.01 1 442 84 84 ASP HA H 4.46 0.01 1 443 84 84 ASP HB2 H 2.48 0.01 2 444 84 84 ASP HB3 H 2.80 0.01 2 445 85 85 SER H H 8.59 0.01 1 446 85 85 SER HA H 4.17 0.01 1 447 85 85 SER HB2 H 3.87 0.01 2 448 85 85 SER HB3 H 3.98 0.01 2 449 86 86 ASP H H 8.41 0.01 1 450 86 86 ASP HA H 4.70 0.01 1 451 86 86 ASP HB2 H 2.74 0.01 2 452 86 86 ASP HB3 H 2.78 0.01 2 453 87 87 ALA H H 7.49 0.01 1 454 87 87 ALA HA H 4.30 0.01 1 455 87 87 ALA HB H 1.42 0.01 1 456 88 88 ASP H H 8.46 0.01 1 457 88 88 ASP HA H 4.64 0.01 1 458 88 88 ASP HB2 H 2.70 0.01 2 459 88 88 ASP HB3 H 2.88 0.01 2 460 89 89 LYS H H 8.55 0.01 1 461 89 89 LYS HA H 3.98 0.01 1 462 89 89 LYS HB2 H 1.87 0.01 1 463 89 89 LYS HB3 H 1.87 0.01 1 464 89 89 LYS HG2 H 1.55 0.01 1 465 89 89 LYS HG3 H 1.55 0.01 1 466 89 89 LYS HD2 H 1.69 0.01 1 467 89 89 LYS HD3 H 1.69 0.01 1 468 90 90 LEU H H 8.09 0.01 1 469 90 90 LEU HA H 4.24 0.01 1 470 90 90 LEU HB2 H 1.75 0.01 2 471 90 90 LEU HB3 H 1.94 0.01 2 472 90 90 LEU HG H 1.62 0.01 1 473 90 90 LEU HD1 H 0.95 0.01 2 474 90 90 LEU HD2 H 1.03 0.01 2 475 91 91 ALA H H 7.93 0.01 1 476 91 91 ALA HA H 4.17 0.01 1 477 91 91 ALA HB H 1.55 0.01 1 478 92 92 VAL H H 8.17 0.01 1 479 92 92 VAL HA H 3.91 0.01 1 480 92 92 VAL HB H 2.07 0.01 1 481 92 92 VAL HG1 H 0.69 0.01 2 482 92 92 VAL HG2 H 1.05 0.01 2 483 93 93 VAL H H 7.85 0.01 1 484 93 93 VAL HA H 3.86 0.01 1 485 93 93 VAL HB H 2.24 0.01 1 486 93 93 VAL HG1 H 1.19 0.01 2 487 93 93 VAL HG2 H 1.09 0.01 2 488 94 94 ARG H H 7.71 0.01 1 489 94 94 ARG HA H 4.23 0.01 1 490 94 94 ARG HB2 H 2.08 0.01 1 491 94 94 ARG HB3 H 2.08 0.01 1 492 94 94 ARG HG2 H 1.90 0.01 1 493 94 94 ARG HG3 H 1.90 0.01 1 494 94 94 ARG HD2 H 3.32 0.01 1 495 94 94 ARG HD3 H 3.32 0.01 1 496 95 95 THR H H 8.23 0.01 1 497 95 95 THR HA H 4.08 0.01 1 498 95 95 THR HB H 4.40 0.01 1 499 95 95 THR HG2 H 1.40 0.01 1 500 96 96 TYR H H 8.98 0.01 1 501 96 96 TYR HA H 3.96 0.01 1 502 96 96 TYR HB2 H 2.93 0.01 2 503 96 96 TYR HB3 H 3.17 0.01 2 504 96 96 TYR HD1 H 6.94 0.01 1 505 96 96 TYR HD2 H 6.94 0.01 1 506 96 96 TYR HE1 H 6.69 0.01 1 507 96 96 TYR HE2 H 6.69 0.01 1 508 97 97 ASN H H 9.03 0.01 1 509 97 97 ASN HA H 4.30 0.01 1 510 97 97 ASN HB2 H 2.88 0.01 2 511 97 97 ASN HB3 H 3.10 0.01 2 512 97 97 ASN HD21 H 7.74 0.01 2 513 97 97 ASN HD22 H 7.07 0.01 2 514 98 98 ASP H H 8.38 0.01 1 515 98 98 ASP HA H 4.48 0.01 1 516 98 98 ASP HB2 H 2.83 0.01 2 517 98 98 ASP HB3 H 2.94 0.01 2 518 99 99 PHE H H 8.06 0.01 1 519 99 99 PHE HA H 4.33 0.01 1 520 99 99 PHE HB2 H 3.12 0.01 2 521 99 99 PHE HB3 H 3.33 0.01 2 522 99 99 PHE HD1 H 6.93 0.01 1 523 99 99 PHE HD2 H 6.93 0.01 1 524 99 99 PHE HE1 H 6.90 0.01 1 525 99 99 PHE HE2 H 6.90 0.01 1 526 99 99 PHE HZ H 6.72 0.01 1 527 100 100 ILE H H 8.20 0.01 1 528 100 100 ILE HA H 3.16 0.01 1 529 100 100 ILE HB H 1.73 0.01 1 530 100 100 ILE HG12 H 0.48 0.01 2 531 100 100 ILE HG13 H 0.90 0.01 2 532 100 100 ILE HG2 H 0.21 0.01 1 533 100 100 ILE HD1 H 0.03 0.01 1 534 101 101 GLU H H 8.37 0.01 1 535 101 101 GLU HA H 3.98 0.01 1 536 101 101 GLU HB2 H 1.98 0.01 2 537 101 101 GLU HB3 H 2.15 0.01 2 538 102 102 LYS H H 8.29 0.01 1 539 102 102 LYS HA H 4.10 0.01 1 540 102 102 LYS HB2 H 1.91 0.01 2 541 102 102 LYS HB3 H 2.03 0.01 2 542 102 102 LYS HG2 H 1.61 0.01 1 543 102 102 LYS HG3 H 1.61 0.01 1 544 102 102 LYS HD2 H 1.72 0.01 1 545 102 102 LYS HD3 H 1.72 0.01 1 546 102 102 LYS HE2 H 3.08 0.01 1 547 102 102 LYS HE3 H 3.08 0.01 1 548 103 103 LEU H H 7.91 0.01 1 549 103 103 LEU HA H 4.16 0.01 1 550 103 103 LEU HB2 H 1.01 0.01 2 551 103 103 LEU HB3 H 1.32 0.01 2 552 103 103 LEU HG H 1.45 0.01 1 553 103 103 LEU HD1 H 0.60 0.01 2 554 103 103 LEU HD2 H 0.42 0.01 2 555 104 104 THR H H 7.92 0.01 1 556 104 104 THR HA H 4.47 0.01 1 557 104 104 THR HB H 3.98 0.01 1 558 104 104 THR HG2 H 1.09 0.01 1 559 105 105 GLY H H 7.53 0.01 1 560 105 105 GLY HA2 H 2.51 0.01 2 561 105 105 GLY HA3 H 2.77 0.01 2 562 106 106 TYR H H 7.25 0.01 1 563 106 106 TYR HA H 5.08 0.01 1 564 106 106 TYR HB2 H 2.81 0.01 2 565 106 106 TYR HB3 H 2.97 0.01 2 566 106 106 TYR HD1 H 7.03 0.01 1 567 106 106 TYR HD2 H 7.03 0.01 1 568 106 106 TYR HE1 H 6.57 0.01 1 569 106 106 TYR HE2 H 6.57 0.01 1 570 107 107 SER H H 9.07 0.01 1 571 107 107 SER HA H 4.39 0.01 1 572 107 107 SER HB2 H 3.95 0.01 1 573 107 107 SER HB3 H 3.95 0.01 1 574 108 108 ALA H H 9.06 0.01 1 575 108 108 ALA HA H 4.02 0.01 1 576 108 108 ALA HB H 1.49 0.01 1 577 109 109 LYS H H 8.34 0.01 1 578 109 109 LYS HB2 H 1.81 0.01 2 579 109 109 LYS HB3 H 1.92 0.01 2 580 109 109 LYS HD2 H 1.59 0.01 1 581 109 109 LYS HD3 H 1.59 0.01 1 582 110 110 GLU H H 7.79 0.01 1 583 110 110 GLU HA H 4.05 0.01 1 584 110 110 GLU HB2 H 2.10 0.01 1 585 110 110 GLU HB3 H 2.10 0.01 1 586 110 110 GLU HG2 H 2.35 0.01 2 587 110 110 GLU HG3 H 2.42 0.01 2 588 111 111 ARG H H 8.32 0.01 1 589 111 111 ARG HA H 3.93 0.01 1 590 111 111 ARG HB2 H 1.85 0.01 2 591 111 111 ARG HB3 H 1.95 0.01 2 592 112 112 LYS H H 7.86 0.01 1 593 112 112 LYS HA H 4.14 0.01 1 594 112 112 LYS HB2 H 1.84 0.01 2 595 112 112 LYS HB3 H 1.94 0.01 2 596 112 112 LYS HG2 H 1.49 0.01 1 597 112 112 LYS HG3 H 1.49 0.01 1 598 112 112 LYS HD2 H 1.74 0.01 1 599 112 112 LYS HD3 H 1.74 0.01 1 600 113 113 LYS H H 7.58 0.01 1 601 113 113 LYS HA H 4.21 0.01 1 602 113 113 LYS HB2 H 1.89 0.01 2 603 113 113 LYS HB3 H 1.97 0.01 2 604 113 113 LYS HG2 H 1.49 0.01 2 605 113 113 LYS HG3 H 1.56 0.01 2 606 113 113 LYS HD2 H 1.74 0.01 1 607 113 113 LYS HD3 H 1.74 0.01 1 608 114 114 MET H H 7.76 0.01 1 609 114 114 MET HA H 4.33 0.01 1 610 114 114 MET HB2 H 2.02 0.01 2 611 114 114 MET HB3 H 2.10 0.01 2 612 114 114 MET HG2 H 2.49 0.01 2 613 114 114 MET HG3 H 2.56 0.01 2 614 115 115 MET H H 7.91 0.01 1 615 115 115 MET HA H 4.53 0.01 1 616 115 115 MET HB2 H 2.11 0.01 2 617 115 115 MET HB3 H 2.24 0.01 2 618 115 115 MET HG2 H 2.62 0.01 2 619 115 115 MET HG3 H 2.71 0.01 2 620 116 116 THR H H 7.95 0.01 1 621 116 116 THR HA H 4.40 0.01 1 622 116 116 THR HB H 4.31 0.01 1 623 116 116 THR HG2 H 1.26 0.01 1 624 117 117 LYS H H 8.43 0.01 1 625 117 117 LYS HA H 4.38 0.01 1 626 117 117 LYS HB2 H 1.83 0.01 2 627 117 117 LYS HB3 H 1.91 0.01 2 628 117 117 LYS HG2 H 1.48 0.01 1 629 117 117 LYS HG3 H 1.48 0.01 1 630 117 117 LYS HD2 H 1.73 0.01 1 631 117 117 LYS HD3 H 1.73 0.01 1 632 117 117 LYS HE2 H 3.06 0.01 1 633 117 117 LYS HE3 H 3.06 0.01 1 634 118 118 ASP H H 8.39 0.01 1 635 118 118 ASP HA H 4.68 0.01 1 636 118 118 ASP HB2 H 2.74 0.01 1 637 118 118 ASP HB3 H 2.74 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 12 15 '13,14,16,17' stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_4 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name H6TA0095 _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 MET HE H 1.97 0.01 5 2 1 1 MET CE C 25.3 0.1 5 3 3 3 THR HA H 4.32 0.01 1 4 3 3 THR HB H 3.92 0.01 1 5 3 3 THR HG2 H 1.61 0.01 1 6 3 3 THR CA C 59.4 0.1 1 7 3 3 THR CB C 64.1 0.1 1 8 15 15 GLU HA H 4.25 0.01 1 9 15 15 GLU HB2 H 1.99 0.01 2 10 15 15 GLU HB3 H 2.08 0.01 2 11 15 15 GLU CA C 56.4 0.1 1 12 15 15 GLU CB C 29.2 0.1 1 13 16 16 ASN HA H 4.69 0.01 1 14 16 16 ASN HB2 H 2.73 0.01 2 15 16 16 ASN HB3 H 2.82 0.01 2 16 16 16 ASN CA C 53.3 0.1 1 17 16 16 ASN CB C 38.0 0.1 1 18 17 17 LEU HD1 H 0.81 0.01 2 19 17 17 LEU HD2 H 0.86 0.01 2 20 17 17 LEU CD1 C 22.7 0.1 1 21 17 17 LEU CD2 C 23.2 0.1 1 22 18 18 TYR HD1 H 7.03 0.01 1 23 18 18 TYR HD2 H 7.03 0.01 1 24 18 18 TYR HE1 H 6.79 0.01 1 25 18 18 TYR HE2 H 6.79 0.01 1 26 19 19 PHE HA H 4.50 0.01 1 27 19 19 PHE HB2 H 3.03 0.01 1 28 19 19 PHE HB3 H 3.03 0.01 1 29 19 19 PHE HD1 H 7.17 0.01 1 30 19 19 PHE HD2 H 7.17 0.01 1 31 19 19 PHE HE1 H 7.25 0.01 1 32 19 19 PHE HE2 H 7.25 0.01 1 33 22 22 HIS HA H 4.73 0.01 1 34 22 22 HIS HB2 H 3.07 0.01 2 35 22 22 HIS HB3 H 3.23 0.01 2 36 23 23 MET HA H 4.73 0.01 1 37 23 23 MET HG3 H 2.49 0.01 2 38 24 24 ARG HA H 4.54 0.01 1 39 24 24 ARG HB3 H 1.78 0.01 2 40 25 25 GLU HA H 5.09 0.01 1 41 25 25 GLU HB2 H 1.84 0.01 1 42 25 25 GLU HB3 H 1.84 0.01 1 43 25 25 GLU HG2 H 2.03 0.01 2 44 25 25 GLU HG3 H 2.14 0.01 2 45 26 26 TYR H H 9.10 0.01 1 46 26 26 TYR HA H 5.08 0.01 1 47 26 26 TYR HB2 H 2.61 0.01 2 48 26 26 TYR HB3 H 3.39 0.01 2 49 26 26 TYR HD1 H 7.00 0.01 1 50 26 26 TYR HD2 H 7.00 0.01 1 51 26 26 TYR HE1 H 6.74 0.01 1 52 26 26 TYR HE2 H 6.74 0.01 1 53 27 27 PRO HA H 4.73 0.01 1 54 27 27 PRO HB3 H 2.38 0.01 2 55 27 27 PRO HD2 H 3.81 0.01 1 56 27 27 PRO HD3 H 3.81 0.01 1 57 28 28 VAL H H 7.76 0.01 1 58 28 28 VAL HB H 1.54 0.01 1 59 28 28 VAL HG1 H 0.95 0.01 2 60 28 28 VAL HG2 H 0.86 0.01 2 61 28 28 VAL CG1 C 21.8 0.1 1 62 28 28 VAL CG2 C 21.0 0.1 1 63 29 29 LYS HA H 3.86 0.01 1 64 29 29 LYS HB2 H 0.41 0.01 2 65 29 29 LYS HB3 H 1.26 0.01 2 66 29 29 LYS HG2 H 1.01 0.01 2 67 29 29 LYS HG3 H 1.60 0.01 2 68 29 29 LYS HD2 H 1.10 0.01 2 69 29 29 LYS HE2 H 2.41 0.01 2 70 29 29 LYS HE3 H 2.71 0.01 2 71 31 31 GLY HA2 H 4.39 0.01 2 72 31 31 GLY HA3 H 3.61 0.01 2 73 32 32 PHE HA H 4.51 0.01 1 74 32 32 PHE HB2 H 2.89 0.01 2 75 32 32 PHE HB3 H 3.47 0.01 2 76 32 32 PHE HD1 H 7.05 0.01 1 77 32 32 PHE HD2 H 7.05 0.01 1 78 32 32 PHE HE1 H 7.29 0.01 1 79 32 32 PHE HE2 H 7.29 0.01 1 80 32 32 PHE HZ H 7.33 0.01 1 81 33 33 PRO HG2 H 2.14 0.01 1 82 33 33 PRO HG3 H 2.14 0.01 1 83 33 33 PRO HD2 H 3.70 0.01 2 84 33 33 PRO HD3 H 4.13 0.01 2 85 34 34 THR HA H 4.58 0.01 1 86 34 34 THR HB H 4.66 0.01 1 87 34 34 THR HG2 H 1.17 0.01 1 88 34 34 THR CA C 59.6 0.1 1 89 34 34 THR CB C 69.4 0.1 1 90 34 34 THR CG2 C 21.7 0.1 1 91 35 35 ASP HA H 5.01 0.01 1 92 35 35 ASP HB2 H 2.80 0.01 2 93 35 35 ASP HB3 H 3.05 0.01 2 94 35 35 ASP CA C 51.7 0.1 1 95 35 35 ASP CB C 42.2 0.1 1 96 36 36 TYR HA H 3.84 0.01 1 97 36 36 TYR HB2 H 3.09 0.01 2 98 36 36 TYR HB3 H 3.17 0.01 2 99 36 36 TYR HD1 H 7.28 0.01 1 100 36 36 TYR HD2 H 7.28 0.01 1 101 36 36 TYR HE1 H 6.87 0.01 1 102 36 36 TYR HE2 H 6.87 0.01 1 103 37 37 ASP HA H 4.43 0.01 1 104 37 37 ASP HB2 H 2.71 0.01 2 105 37 37 ASP HB3 H 2.80 0.01 2 106 37 37 ASP CA C 57.4 0.1 1 107 37 37 ASP CB C 40.0 0.1 1 108 38 38 SER HA H 4.23 0.01 1 109 38 38 SER HB2 H 3.90 0.01 2 110 38 38 SER HB3 H 3.85 0.01 2 111 39 39 ILE H H 8.42 0.01 1 112 39 39 ILE HA H 3.58 0.01 1 113 39 39 ILE HB H 1.73 0.01 1 114 39 39 ILE HG12 H 0.94 0.01 2 115 39 39 ILE HG13 H 1.60 0.01 2 116 39 39 ILE HG2 H 0.82 0.01 1 117 39 39 ILE HD1 H 0.54 0.01 1 118 39 39 ILE CG2 C 17.5 0.1 1 119 39 39 ILE CD1 C 12.9 0.1 1 120 40 40 LYS H H 8.10 0.01 1 121 40 40 LYS HA H 3.80 0.01 1 122 40 40 LYS HB2 H 1.89 0.01 2 123 40 40 LYS HB3 H 1.98 0.01 2 124 40 40 LYS HG2 H 1.35 0.01 1 125 40 40 LYS HG3 H 1.35 0.01 1 126 40 40 LYS HD2 H 1.71 0.01 1 127 40 40 LYS HD3 H 1.71 0.01 1 128 41 41 ARG HA H 4.07 0.01 1 129 41 41 ARG HB2 H 1.83 0.01 2 130 41 41 ARG HB3 H 1.93 0.01 2 131 41 41 ARG HG2 H 1.63 0.01 2 132 41 41 ARG HG3 H 1.83 0.01 2 133 41 41 ARG HD2 H 3.25 0.01 2 134 41 41 ARG HD3 H 3.28 0.01 2 135 42 42 LYS H H 8.01 0.01 1 136 42 42 LYS HA H 4.22 0.01 1 137 42 42 LYS HB3 H 1.99 0.01 2 138 43 43 ILE H H 8.23 0.01 1 139 43 43 ILE HA H 3.70 0.01 1 140 43 43 ILE HB H 1.98 0.01 1 141 43 43 ILE HG2 H 1.15 0.01 1 142 43 43 ILE HD1 H 0.91 0.01 1 143 43 43 ILE CG2 C 19.1 0.1 1 144 43 43 ILE CD1 C 15.1 0.1 1 145 44 44 SER HA H 4.67 0.01 1 146 44 44 SER HB2 H 4.07 0.01 1 147 44 44 SER HB3 H 4.07 0.01 1 148 45 45 GLU HA H 4.07 0.01 1 149 45 45 GLU HB2 H 2.22 0.01 2 150 45 45 GLU HB3 H 2.36 0.01 2 151 45 45 GLU HG2 H 2.28 0.01 2 152 45 45 GLU HG3 H 2.54 0.01 2 153 47 47 GLY HA2 H 3.95 0.01 2 154 47 47 GLY HA3 H 3.68 0.01 2 155 48 48 PHE HA H 5.22 0.01 1 156 48 48 PHE HB2 H 2.73 0.01 2 157 48 48 PHE HB3 H 3.63 0.01 2 158 48 48 PHE HD1 H 7.27 0.01 1 159 48 48 PHE HD2 H 7.27 0.01 1 160 48 48 PHE HE1 H 7.37 0.01 1 161 48 48 PHE HE2 H 7.37 0.01 1 162 48 48 PHE HZ H 7.42 0.01 1 163 50 50 VAL HA H 5.42 0.01 1 164 50 50 VAL HB H 2.11 0.01 1 165 50 50 VAL HG1 H 1.05 0.01 2 166 50 50 VAL HG2 H 1.06 0.01 2 167 50 50 VAL CA C 58.6 0.1 1 168 50 50 VAL CG1 C 22.2 0.1 1 169 50 50 VAL CG2 C 23.5 0.1 1 170 51 51 LYS HA H 4.85 0.01 1 171 51 51 LYS CA C 54.0 0.1 1 172 52 52 SER HA H 5.16 0.01 1 173 52 52 SER HB2 H 3.86 0.01 2 174 52 52 SER HB3 H 4.00 0.01 2 175 52 52 SER CA C 58.0 0.1 1 176 53 53 GLU HA H 4.54 0.01 1 177 53 53 GLU HB2 H 1.86 0.01 2 178 53 53 GLU HB3 H 2.03 0.01 2 179 53 53 GLU HG2 H 2.18 0.01 1 180 53 53 GLU HG3 H 2.18 0.01 1 181 55 55 ASP HA H 4.64 0.01 1 182 55 55 ASP HB2 H 2.79 0.01 2 183 55 55 ASP HB3 H 2.92 0.01 2 184 55 55 ASP CA C 53.3 0.1 1 185 56 56 LEU HA H 5.09 0.01 1 186 56 56 LEU HB2 H 1.36 0.01 2 187 56 56 LEU HB3 H 2.12 0.01 2 188 56 56 LEU HD1 H 0.85 0.01 2 189 56 56 LEU HD2 H 0.90 0.01 2 190 56 56 LEU CD1 C 24.3 0.1 1 191 56 56 LEU CD2 C 23.6 0.1 1 192 57 57 ILE H H 9.20 0.01 1 193 57 57 ILE HA H 4.40 0.01 1 194 57 57 ILE HB H 1.85 0.01 1 195 57 57 ILE HG2 H 0.81 0.01 1 196 57 57 ILE HD1 H 0.72 0.01 1 197 57 57 ILE CG2 C 18.0 0.1 1 198 57 57 ILE CD1 C 14.6 0.1 1 199 58 58 ILE H H 9.19 0.01 1 200 58 58 ILE HA H 5.28 0.01 1 201 58 58 ILE HB H 2.03 0.01 1 202 58 58 ILE HG12 H 1.34 0.01 1 203 58 58 ILE HG13 H 1.34 0.01 1 204 58 58 ILE HG2 H 0.90 0.01 1 205 58 58 ILE HD1 H 0.81 0.01 1 206 58 58 ILE CA C 57.1 0.1 1 207 58 58 ILE CG2 C 17.6 0.1 1 208 58 58 ILE CD1 C 11.4 0.1 1 209 59 59 ALA H H 9.40 0.01 1 210 59 59 ALA HA H 5.58 0.01 1 211 59 59 ALA HB H 1.34 0.01 1 212 59 59 ALA CA C 48.8 0.1 1 213 59 59 ALA CB C 22.3 0.1 1 214 60 60 SER HA H 4.77 0.01 1 215 60 60 SER HB2 H 3.69 0.01 2 216 60 60 SER HB3 H 3.90 0.01 2 217 61 61 ILE H H 8.11 0.01 1 218 61 61 ILE HA H 4.64 0.01 1 219 61 61 ILE HB H 1.26 0.01 1 220 61 61 ILE HG12 H 0.58 0.01 2 221 61 61 ILE HG13 H 0.95 0.01 2 222 61 61 ILE HG2 H -0.45 0.01 1 223 61 61 ILE HD1 H 0.35 0.01 1 224 61 61 ILE CB C 37.7 0.1 1 225 61 61 ILE CD1 C 12.9 0.1 1 226 62 62 PRO HD2 H 3.42 0.01 2 227 63 63 GLY HA2 H 4.42 0.01 2 228 63 63 GLY HA3 H 3.52 0.01 2 229 64 64 ILE HA H 4.24 0.01 1 230 64 64 ILE HG2 H 0.67 0.01 1 231 64 64 ILE HD1 H 0.48 0.01 1 232 64 64 ILE CG2 C 18.2 0.1 1 233 64 64 ILE CD1 C 13.9 0.1 1 234 65 65 SER HA H 4.30 0.01 1 235 65 65 SER HB2 H 3.97 0.01 1 236 65 65 SER HB3 H 3.97 0.01 1 237 66 66 ARG HA H 4.52 0.01 1 238 66 66 ARG HB2 H 1.72 0.01 1 239 66 66 ARG HB3 H 1.72 0.01 1 240 67 67 ILE H H 8.87 0.01 1 241 67 67 ILE HA H 4.50 0.01 1 242 67 67 ILE HB H 1.76 0.01 1 243 67 67 ILE HG2 H 0.93 0.01 1 244 67 67 ILE HD1 H 0.63 0.01 1 245 67 67 ILE CG2 C 17.3 0.1 1 246 67 67 ILE CD1 C 14.2 0.1 1 247 68 68 GLU H H 8.83 0.01 1 248 68 68 GLU HA H 4.99 0.01 1 249 68 68 GLU HB2 H 1.98 0.01 2 250 68 68 GLU HB3 H 2.12 0.01 2 251 68 68 GLU HG2 H 2.42 0.01 2 252 68 68 GLU HG3 H 2.46 0.01 2 253 69 69 ILE H H 9.82 0.01 1 254 69 69 ILE HA H 5.17 0.01 1 255 69 69 ILE HB H 1.76 0.01 1 256 69 69 ILE HG2 H 0.76 0.01 1 257 69 69 ILE HD1 H 0.81 0.01 1 258 69 69 ILE CA C 59.8 0.1 1 259 69 69 ILE CG2 C 17.0 0.1 1 260 69 69 ILE CD1 C 14.4 0.1 1 261 70 70 LYS H H 9.40 0.01 1 262 70 70 LYS HA H 5.26 0.01 1 263 70 70 LYS HB2 H 2.11 0.01 1 264 70 70 LYS HB3 H 2.11 0.01 1 265 70 70 LYS HG2 H 1.58 0.01 1 266 70 70 LYS HG3 H 1.58 0.01 1 267 70 70 LYS HD2 H 1.71 0.01 1 268 70 70 LYS HD3 H 1.71 0.01 1 269 70 70 LYS CA C 51.9 0.1 1 270 71 71 PRO HA H 4.61 0.01 1 271 71 71 PRO HB2 H 2.11 0.01 2 272 71 71 PRO HB3 H 2.17 0.01 2 273 71 71 PRO HG3 H 1.69 0.01 2 274 71 71 PRO HD2 H 3.55 0.01 2 275 71 71 PRO HD3 H 3.83 0.01 2 276 72 72 ASP H H 8.43 0.01 1 277 72 72 ASP HA H 4.84 0.01 1 278 72 72 ASP HB2 H 2.48 0.01 2 279 72 72 ASP HB3 H 2.60 0.01 2 280 72 72 ASP CA C 52.9 0.1 1 281 73 73 LYS HA H 4.19 0.01 1 282 73 73 LYS HB2 H 1.85 0.01 2 283 73 73 LYS HB3 H 2.01 0.01 2 284 73 73 LYS HG2 H 1.48 0.01 2 285 73 73 LYS HG3 H 1.60 0.01 2 286 73 73 LYS HD2 H 1.77 0.01 2 287 73 73 LYS HD3 H 1.81 0.01 2 288 73 73 LYS HE2 H 3.09 0.01 1 289 73 73 LYS HE3 H 3.09 0.01 1 290 75 75 LYS HA H 5.22 0.01 1 291 75 75 LYS HB3 H 1.82 0.01 2 292 75 75 LYS HG2 H 1.14 0.01 2 293 75 75 LYS HG3 H 1.40 0.01 2 294 75 75 LYS HD2 H 1.54 0.01 1 295 75 75 LYS HD3 H 1.54 0.01 1 296 75 75 LYS HE2 H 2.86 0.01 2 297 75 75 LYS HE3 H 2.93 0.01 2 298 75 75 LYS CA C 54.2 0.1 1 299 76 76 ILE H H 8.75 0.01 1 300 76 76 ILE HA H 4.80 0.01 1 301 76 76 ILE HB H 1.55 0.01 1 302 76 76 ILE HG12 H 0.97 0.01 2 303 76 76 ILE HG13 H 1.64 0.01 2 304 76 76 ILE HG2 H 0.77 0.01 1 305 76 76 ILE HD1 H 0.56 0.01 1 306 76 76 ILE CG2 C 17.1 0.1 1 307 76 76 ILE CD1 C 13.0 0.1 1 308 77 77 LEU H H 8.60 0.01 1 309 77 77 LEU HA H 5.23 0.01 1 310 77 77 LEU HB2 H 1.71 0.01 2 311 77 77 LEU HB3 H 2.01 0.01 2 312 77 77 LEU HD1 H 0.89 0.01 2 313 77 77 LEU HD2 H 0.95 0.01 2 314 77 77 LEU CD1 C 24.7 0.1 1 315 77 77 LEU CD2 C 22.6 0.1 1 316 78 78 VAL H H 9.27 0.01 1 317 78 78 VAL HA H 5.41 0.01 1 318 78 78 VAL HB H 2.17 0.01 1 319 78 78 VAL HG1 H 1.15 0.01 2 320 78 78 VAL HG2 H 0.96 0.01 2 321 78 78 VAL CA C 60.2 0.1 1 322 78 78 VAL CG1 C 21.5 0.1 1 323 78 78 VAL CG2 C 22.0 0.1 1 324 79 79 ASN H H 9.57 0.01 1 325 79 79 ASN HA H 5.52 0.01 1 326 79 79 ASN HB2 H 2.77 0.01 2 327 79 79 ASN HB3 H 3.13 0.01 2 328 79 79 ASN CA C 51.2 0.1 1 329 80 80 THR HA H 4.62 0.01 1 330 80 80 THR HB H 4.35 0.01 1 331 80 80 THR HG2 H 1.17 0.01 1 332 83 83 TYR HD1 H 7.01 0.01 1 333 83 83 TYR HD2 H 7.01 0.01 1 334 83 83 TYR HE1 H 6.63 0.01 1 335 83 83 TYR HE2 H 6.63 0.01 1 336 87 87 ALA HA H 4.31 0.01 1 337 87 87 ALA HB H 1.42 0.01 1 338 87 87 ALA CA C 51.5 0.1 1 339 87 87 ALA CB C 19.2 0.1 1 340 88 88 ASP HA H 4.64 0.01 1 341 88 88 ASP HB2 H 2.70 0.01 2 342 88 88 ASP HB3 H 2.89 0.01 2 343 90 90 LEU HD1 H 0.95 0.01 2 344 90 90 LEU HD2 H 1.03 0.01 2 345 90 90 LEU CD1 C 24.3 0.1 1 346 90 90 LEU CD2 C 25.4 0.1 1 347 91 91 ALA HA H 4.17 0.01 1 348 91 91 ALA HB H 1.55 0.01 1 349 91 91 ALA CB C 17.6 0.1 1 350 92 92 VAL HA H 3.90 0.01 1 351 92 92 VAL HB H 2.07 0.01 1 352 92 92 VAL HG1 H 0.69 0.01 2 353 92 92 VAL HG2 H 1.05 0.01 2 354 92 92 VAL CG1 C 21.0 0.1 1 355 92 92 VAL CG2 C 18.8 0.1 1 356 93 93 VAL HA H 3.86 0.01 1 357 93 93 VAL HB H 2.24 0.01 1 358 93 93 VAL HG1 H 1.20 0.01 2 359 93 93 VAL HG2 H 1.09 0.01 2 360 93 93 VAL CG1 C 20.5 0.1 1 361 93 93 VAL CG2 C 22.6 0.1 1 362 94 94 ARG HA H 4.23 0.01 1 363 94 94 ARG HB2 H 2.08 0.01 1 364 94 94 ARG HB3 H 2.08 0.01 1 365 94 94 ARG HG2 H 1.90 0.01 1 366 94 94 ARG HG3 H 1.90 0.01 1 367 94 94 ARG HD2 H 3.32 0.01 1 368 94 94 ARG HD3 H 3.32 0.01 1 369 95 95 THR HA H 4.08 0.01 1 370 95 95 THR HB H 4.40 0.01 1 371 95 95 THR HG2 H 1.40 0.01 1 372 95 95 THR CA C 65.7 0.1 1 373 95 95 THR CB C 67.7 0.1 1 374 95 95 THR CG2 C 21.2 0.1 1 375 96 96 TYR HA H 3.96 0.01 1 376 96 96 TYR HB2 H 2.93 0.01 2 377 96 96 TYR HB3 H 3.18 0.01 2 378 96 96 TYR HD1 H 6.95 0.01 1 379 96 96 TYR HD2 H 6.95 0.01 1 380 96 96 TYR HE1 H 6.69 0.01 1 381 96 96 TYR HE2 H 6.69 0.01 1 382 97 97 ASN HB2 H 2.87 0.01 2 383 97 97 ASN HB3 H 3.10 0.01 2 384 98 98 ASP HA H 4.48 0.01 1 385 98 98 ASP HB2 H 2.83 0.01 2 386 98 98 ASP HB3 H 2.94 0.01 2 387 99 99 PHE HA H 4.34 0.01 1 388 99 99 PHE HB2 H 3.12 0.01 2 389 99 99 PHE HB3 H 3.34 0.01 2 390 99 99 PHE HD1 H 6.94 0.01 1 391 99 99 PHE HD2 H 6.94 0.01 1 392 99 99 PHE HE1 H 6.91 0.01 1 393 99 99 PHE HE2 H 6.91 0.01 1 394 99 99 PHE HZ H 6.73 0.01 1 395 100 100 ILE H H 8.20 0.01 1 396 100 100 ILE HA H 3.16 0.01 1 397 100 100 ILE HB H 1.73 0.01 1 398 100 100 ILE HG12 H 0.47 0.01 2 399 100 100 ILE HG13 H 0.90 0.01 2 400 100 100 ILE HG2 H 0.21 0.01 1 401 100 100 ILE HD1 H 0.04 0.01 1 402 100 100 ILE CA C 60.5 0.1 1 403 100 100 ILE CG2 C 16.8 0.1 1 404 100 100 ILE CD1 C 6.6 0.1 1 405 101 101 GLU H H 8.36 0.01 1 406 101 101 GLU HA H 3.98 0.01 1 407 101 101 GLU HB2 H 1.97 0.01 2 408 101 101 GLU HB3 H 2.15 0.01 2 409 102 102 LYS H H 8.30 0.01 1 410 102 102 LYS HA H 4.10 0.01 1 411 102 102 LYS HB2 H 1.91 0.01 2 412 102 102 LYS HB3 H 2.04 0.01 2 413 102 102 LYS HG2 H 1.62 0.01 1 414 102 102 LYS HG3 H 1.62 0.01 1 415 102 102 LYS HD2 H 1.72 0.01 1 416 102 102 LYS HD3 H 1.72 0.01 1 417 103 103 LEU H H 7.92 0.01 1 418 103 103 LEU HA H 4.16 0.01 1 419 103 103 LEU HB2 H 1.02 0.01 2 420 103 103 LEU HB3 H 1.32 0.01 2 421 103 103 LEU HG H 1.46 0.01 1 422 103 103 LEU HD1 H 0.61 0.01 2 423 103 103 LEU HD2 H 0.43 0.01 2 424 103 103 LEU CD1 C 23.4 0.1 1 425 103 103 LEU CD2 C 24.2 0.1 1 426 104 104 THR H H 7.93 0.01 1 427 104 104 THR HA H 4.48 0.01 1 428 104 104 THR HG2 H 1.09 0.01 1 429 104 104 THR CA C 61.4 0.1 1 430 105 105 GLY H H 7.53 0.01 1 431 105 105 GLY HA2 H 2.51 0.01 2 432 105 105 GLY HA3 H 2.76 0.01 2 433 106 106 TYR HA H 5.09 0.01 1 434 106 106 TYR HB2 H 2.82 0.01 2 435 106 106 TYR HB3 H 2.98 0.01 2 436 106 106 TYR HD1 H 7.04 0.01 1 437 106 106 TYR HD2 H 7.04 0.01 1 438 106 106 TYR HE1 H 6.58 0.01 1 439 106 106 TYR HE2 H 6.58 0.01 1 440 107 107 SER HA H 4.39 0.01 1 441 107 107 SER HB2 H 3.94 0.01 1 442 107 107 SER HB3 H 3.94 0.01 1 443 108 108 ALA HA H 4.02 0.01 1 444 108 108 ALA HB H 1.50 0.01 1 445 108 108 ALA CA C 54.7 0.1 1 446 108 108 ALA CB C 17.2 0.1 1 447 110 110 GLU HA H 4.05 0.01 1 448 110 110 GLU HB2 H 2.10 0.01 1 449 110 110 GLU HB3 H 2.10 0.01 1 450 110 110 GLU HG2 H 2.35 0.01 2 451 110 110 GLU HG3 H 2.41 0.01 2 452 111 111 ARG HA H 3.93 0.01 1 453 114 114 MET HA H 4.33 0.01 1 454 114 114 MET HB2 H 2.03 0.01 2 455 114 114 MET HB3 H 2.10 0.01 2 456 114 114 MET HG2 H 2.49 0.01 2 457 114 114 MET HG3 H 2.56 0.01 2 458 115 115 MET HA H 4.53 0.01 1 459 115 115 MET HB2 H 2.12 0.01 2 460 115 115 MET HB3 H 2.23 0.01 2 461 115 115 MET HG2 H 2.63 0.01 2 462 115 115 MET HG3 H 2.71 0.01 2 463 116 116 THR HA H 4.39 0.01 1 464 116 116 THR HB H 4.30 0.01 1 465 116 116 THR HG2 H 1.26 0.01 1 466 116 116 THR CA C 61.2 0.1 1 467 116 116 THR CB C 69.2 0.1 1 468 116 116 THR CG2 C 20.9 0.1 1 469 118 118 ASP HA H 4.68 0.01 1 470 118 118 ASP HB2 H 2.75 0.01 1 471 118 118 ASP HB3 H 2.75 0.01 1 472 118 118 ASP CA C 53.7 0.1 1 473 118 118 ASP CB C 40.6 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 1 '1,1' 2 stop_ save_