data_4933 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for a Cys58Ser mutant of TFF1 ; _BMRB_accession_number 4933 _BMRB_flat_file_name bmr4933.str _Entry_type original _Submission_date 2000-12-22 _Accession_date 2000-12-22 _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 Williams Mark A. . 2 Polshakov Vladimir I. . 3 Feeney James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 344 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-02-15 original author . stop_ _Original_release_date 2001-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR-based structural Studies of the pNR-2/pS2 single domain trefoil peptide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 96085149 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Polshakov Vladimir I. . 2 Thomas Frenkiel A. . 3 Westley Bruce R. . 4 Chadwick Mark P. . 5 May Felicity E.B. . 6 Carr Mark D. . 7 Feeney James . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 233 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 847 _Page_last 855 _Year 1995 _Details ; Some supplementary and corrected assignments from Polshakov et al. (1997) see reference ref_1. ; loop_ _Keyword trefoil ps2 pNR-2 TFF1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Polshakov VI, Williams MA, Gargaro AR, Frenkiel TA, Westley BR, Chadwick MP, May FE, Feeney J. High-resolution solution structure of human pNR-2/pS2: a single trefoil motif protein. J Mol Biol. 1997 Mar 28;267(2):418-32. ; _Citation_title . _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 97250379 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_TFF1 _Saveframe_category molecular_system _Mol_system_name 'Human Trefoil Factor Family 1 protein' _Abbreviation_common TFF1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TFF1 mutant' $TFF1_mutant stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function motogen 'growth factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TFF1_mutant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Trefoil Factor Family 1' _Name_variant C58S _Abbreviation_common TFF1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details ; active as a disulphide-linked dimer with link formed by wild-type c58 of both subunits ; ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; EAQTETCTVAPRERQNCGFP GVTPSQCANKGCCFDDTVRG VPWCFYPNTIDVPPEEESEF ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 GLN 4 THR 5 GLU 6 THR 7 CYS 8 THR 9 VAL 10 ALA 11 PRO 12 ARG 13 GLU 14 ARG 15 GLN 16 ASN 17 CYS 18 GLY 19 PHE 20 PRO 21 GLY 22 VAL 23 THR 24 PRO 25 SER 26 GLN 27 CYS 28 ALA 29 ASN 30 LYS 31 GLY 32 CYS 33 CYS 34 PHE 35 ASP 36 ASP 37 THR 38 VAL 39 ARG 40 GLY 41 VAL 42 PRO 43 TRP 44 CYS 45 PHE 46 TYR 47 PRO 48 ASN 49 THR 50 ILE 51 ASP 52 VAL 53 PRO 54 PRO 55 GLU 56 GLU 57 GLU 58 SER 59 GLU 60 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4930 TFF1_monomer 100.00 60 98.33 98.33 8.38e-34 PDB 1HI7 "Nmr Solution Structure Of The Disulphide-Linked Dimeric Of Human Tff1, 10 Structures" 100.00 60 98.33 98.33 8.38e-34 PDB 1PS2 "High Resolution Nmr Solution Structure Of Human Ps2, 19 Structures" 100.00 60 100.00 100.00 7.52e-35 DBJ BAA95532 "trefoil factor, BCE1 [Homo sapiens]" 100.00 84 98.33 98.33 4.28e-35 DBJ BAB13729 "trefoil factor 1 [Homo sapiens]" 100.00 84 98.33 98.33 4.28e-35 EMBL CAA25155 "unnamed protein product [Homo sapiens]" 100.00 84 98.33 98.33 4.28e-35 EMBL CAA28695 "pS2 [Homo sapiens]" 100.00 84 98.33 98.33 4.28e-35 EMBL CAA36254 "pS2 protein [Homo sapiens]" 100.00 84 98.33 98.33 4.28e-35 GB AAA52402 "estrogen receptor, partial [Homo sapiens]" 100.00 83 98.33 98.33 5.77e-35 GB AAH32811 "Trefoil factor 1 [Homo sapiens]" 100.00 84 98.33 98.33 4.28e-35 GB AAX36234 "trefoil factor 1 [synthetic construct]" 100.00 84 98.33 98.33 4.28e-35 GB AAX36702 "trefoil factor 1 [synthetic construct]" 100.00 85 98.33 98.33 3.99e-35 GB AAX41076 "trefoil factor 1 [synthetic construct]" 100.00 84 98.33 98.33 4.28e-35 PRF 1502207A "pS2 protein" 100.00 84 98.33 98.33 4.28e-35 PRF 1716375A "estrogen-regulated protein pNR-2" 100.00 84 98.33 98.33 4.28e-35 REF NP_003216 "trefoil factor 1 precursor [Homo sapiens]" 100.00 84 98.33 98.33 4.28e-35 REF XP_008975839 "PREDICTED: trefoil factor 1 [Pan paniscus]" 100.00 84 98.33 98.33 4.06e-35 REF XP_009433935 "PREDICTED: trefoil factor 1 [Pan troglodytes]" 100.00 84 98.33 98.33 4.06e-35 SP P04155 "RecName: Full=Trefoil factor 1; AltName: Full=Breast cancer estrogen-inducible protein; AltName: Full=PNR-2; AltName: Full=Poly" 100.00 84 98.33 98.33 4.28e-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 _Organ _Tissue _Cell_line _Fraction _Gene_mnemonic $TFF1_mutant Human 9606 Eukaryota Metazoa Homo sapiens 'Breast, Stomach' epithelial 'Mcf-7, Uacl' extracellular TFF1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $TFF1_mutant 'recombinant technology' 'E. Coli' Escherichia coli JM109 plasmid 'Pezz18 (Pharmacia)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TFF1_mutant 1.8 mM . 'sodium phosphate' 5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TFF1_mutant 1.3 mM '[U-95% 15N]' 'sodium phosphate' 5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'UNITY plus' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label . save_ save_13C-1H_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC' _Sample_label . save_ save_13C-1H_HSQC-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC-TOCSY' _Sample_label . save_ save_15N-1H_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _Sample_label . save_ save_15N-1H_HSQC-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC-NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC-TOCSY' _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details '13C edited experiments were performed at natural abundance' save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 n/a temperature 298 1 K 'ionic strength' 0.01 0.003 M stop_ save_ save_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 n/a temperature 283 1 K 'ionic strength' 0.01 0.003 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TFF1 mutant' _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 GLU HA H 4.05 0.01 1 2 . 1 GLU HB2 H 2.14 0.01 2 3 . 1 GLU HB3 H 2.08 0.01 2 4 . 1 GLU HG2 H 2.40 0.01 1 5 . 1 GLU HG3 H 2.40 0.01 1 6 . 2 ALA H H 8.80 0.01 1 7 . 2 ALA HA H 4.38 0.01 1 8 . 2 ALA HB H 1.39 0.01 1 9 . 2 ALA N N 125.65 0.05 1 10 . 3 GLN H H 8.51 0.01 1 11 . 3 GLN HA H 4.54 0.01 1 12 . 3 GLN HB2 H 2.13 0.01 1 13 . 3 GLN HB3 H 2.00 0.01 1 14 . 3 GLN HG2 H 2.40 0.01 1 15 . 3 GLN HG3 H 2.40 0.01 1 16 . 3 GLN HE21 H 7.58 0.01 2 17 . 3 GLN HE22 H 6.84 0.01 2 18 . 3 GLN N N 129.95 0.05 1 19 . 3 GLN NE2 N 112.25 0.05 1 20 . 4 THR H H 8.36 0.01 1 21 . 4 THR HA H 4.80 0.01 1 22 . 4 THR HB H 4.38 0.01 1 23 . 4 THR HG2 H 1.20 0.01 1 24 . 4 THR N N 114.65 0.05 1 25 . 5 GLU H H 8.53 0.01 1 26 . 5 GLU HA H 4.73 0.01 1 27 . 5 GLU HB2 H 2.04 0.01 1 28 . 5 GLU HB3 H 1.98 0.01 1 29 . 5 GLU HG2 H 2.28 0.01 1 30 . 5 GLU HG3 H 2.28 0.01 1 31 . 5 GLU N N 122.20 0.05 1 32 . 6 THR H H 8.35 0.01 1 33 . 6 THR HA H 4.62 0.01 1 34 . 6 THR HB H 4.23 0.01 1 35 . 6 THR HG2 H 1.23 0.01 1 36 . 6 THR N N 112.7 0.05 1 37 . 7 CYS H H 8.25 0.01 1 38 . 7 CYS HA H 5.30 0.01 1 39 . 7 CYS HB2 H 3.50 0.01 1 40 . 7 CYS HB3 H 2.81 0.01 1 41 . 7 CYS N N 118.45 0.05 1 42 . 8 THR H H 8.12 0.01 1 43 . 8 THR HA H 4.28 0.01 1 44 . 8 THR HB H 4.36 0.01 1 45 . 8 THR HG2 H 1.20 0.01 1 46 . 8 THR N N 119.1 0.05 1 47 . 9 VAL H H 7.41 0.01 1 48 . 9 VAL HA H 4.07 0.01 1 49 . 9 VAL HB H 1.72 0.01 1 50 . 9 VAL HG1 H 0.93 0.01 1 51 . 9 VAL HG2 H 1.14 0.01 1 52 . 9 VAL N N 127.05 0.05 1 53 . 10 ALA H H 9.05 0.01 1 54 . 10 ALA HA H 4.35 0.01 1 55 . 10 ALA HB H 1.33 0.01 1 56 . 10 ALA N N 133.8 0.05 1 57 . 11 PRO HA H 3.51 0.01 1 58 . 11 PRO HB2 H 2.08 0.01 1 59 . 11 PRO HB3 H 2.01 0.01 1 60 . 11 PRO HG2 H 2.24 0.01 2 61 . 11 PRO HG3 H 1.76 0.01 2 62 . 11 PRO HD2 H 3.85 0.01 1 63 . 11 PRO HD3 H 3.73 0.01 1 64 . 12 ARG H H 8.57 0.01 1 65 . 12 ARG HA H 4.11 0.01 1 66 . 12 ARG HB2 H 1.86 0.01 1 67 . 12 ARG HB3 H 1.86 0.01 1 68 . 12 ARG HG2 H 1.61 0.01 1 69 . 12 ARG HG3 H 1.61 0.01 1 70 . 12 ARG HD2 H 3.17 0.01 1 71 . 12 ARG HD3 H 3.17 0.01 1 72 . 12 ARG HE H 7.26 0.01 1 73 . 12 ARG N N 113.05 0.05 1 74 . 13 GLU H H 8.00 0.01 1 75 . 13 GLU HA H 4.38 0.01 1 76 . 13 GLU HB2 H 2.25 0.01 1 77 . 13 GLU HB3 H 1.89 0.01 1 78 . 13 GLU HG2 H 2.20 0.01 1 79 . 13 GLU HG3 H 2.20 0.01 1 80 . 13 GLU N N 116.5 0.05 1 81 . 14 ARG H H 7.00 0.01 1 82 . 14 ARG HA H 4.18 0.01 1 83 . 14 ARG HB2 H 1.20 0.01 1 84 . 14 ARG HB3 H 1.52 0.01 1 85 . 14 ARG HG2 H 1.60 0.01 1 86 . 14 ARG HG3 H 0.37 0.01 1 87 . 14 ARG HD2 H 1.78 0.01 1 88 . 14 ARG HD3 H 2.30 0.01 1 89 . 14 ARG HE H 5.54 0.01 1 90 . 14 ARG HH11 H 6.74 0.01 1 91 . 14 ARG HH12 H 6.74 0.01 1 92 . 14 ARG HH21 H 7.13 0.01 2 93 . 14 ARG HH22 H 7.40 0.01 2 94 . 14 ARG N N 119.50 0.05 1 95 . 15 GLN H H 9.94 0.01 1 96 . 15 GLN HA H 4.63 0.01 1 97 . 15 GLN HB2 H 2.31 0.01 1 98 . 15 GLN HB3 H 2.31 0.01 1 99 . 15 GLN HG2 H 2.57 0.01 2 100 . 15 GLN HG3 H 2.45 0.01 2 101 . 15 GLN HE21 H 6.83 0.01 2 102 . 15 GLN HE22 H 7.43 0.01 2 103 . 15 GLN N N 124.6 0.05 1 104 . 15 GLN NE2 N 112.55 0.05 1 105 . 16 ASN H H 9.04 0.01 1 106 . 16 ASN HA H 4.49 0.01 1 107 . 16 ASN HB2 H 2.99 0.01 1 108 . 16 ASN HB3 H 2.78 0.01 1 109 . 16 ASN HD21 H 6.72 0.01 2 110 . 16 ASN HD22 H 7.81 0.01 2 111 . 16 ASN N N 121.25 0.05 1 112 . 16 ASN ND2 N 114.35 0.05 1 113 . 17 CYS H H 9.28 0.01 1 114 . 17 CYS HA H 4.49 0.01 1 115 . 17 CYS HB2 H 2.60 0.01 1 116 . 17 CYS HB3 H 1.48 0.01 1 117 . 17 CYS N N 126.15 0.05 1 118 . 18 GLY H H 8.02 0.01 1 119 . 18 GLY HA2 H 4.23 0.01 1 120 . 18 GLY HA3 H 3.35 0.01 1 121 . 18 GLY N N 106.75 0.05 1 122 . 19 PHE H H 6.46 0.01 1 123 . 19 PHE HA H 5.01 0.01 1 124 . 19 PHE HB2 H 3.29 0.01 1 125 . 19 PHE HB3 H 3.14 0.01 1 126 . 19 PHE HD1 H 7.03 0.01 1 127 . 19 PHE HD2 H 7.03 0.01 1 128 . 19 PHE HE1 H 7.25 0.01 1 129 . 19 PHE HE2 H 7.25 0.01 1 130 . 19 PHE HZ H 7.24 0.01 1 131 . 19 PHE N N 117.15 0.05 1 132 . 20 PRO HA H 4.30 0.01 1 133 . 20 PRO HB2 H 2.30 0.01 1 134 . 20 PRO HB3 H 2.00 0.01 1 135 . 20 PRO HG2 H 2.20 0.01 1 136 . 20 PRO HG3 H 2.20 0.01 1 137 . 20 PRO HD2 H 3.92 0.01 2 138 . 20 PRO HD3 H 3.79 0.01 2 139 . 21 GLY H H 8.90 0.01 1 140 . 21 GLY HA2 H 4.31 0.01 1 141 . 21 GLY HA3 H 3.77 0.01 1 142 . 21 GLY N N 113.4 0.05 1 143 . 22 VAL H H 7.53 0.01 1 144 . 22 VAL HA H 3.93 0.01 1 145 . 22 VAL HB H 0.84 0.01 1 146 . 22 VAL HG1 H 1.08 0.01 1 147 . 22 VAL HG2 H 0.84 0.01 1 148 . 22 VAL N N 121.95 0.05 1 149 . 23 THR H H 8.11 0.01 1 150 . 23 THR HA H 4.83 0.01 1 151 . 23 THR HB H 4.64 0.01 1 152 . 23 THR HG1 H 5.41 0.01 1 153 . 23 THR HG2 H 1.33 0.01 1 154 . 23 THR N N 117.55 0.05 1 155 . 24 PRO HA H 3.22 0.01 1 156 . 24 PRO HB2 H 1.74 0.01 1 157 . 24 PRO HB3 H 1.60 0.01 1 158 . 24 PRO HG2 H 1.74 0.01 2 159 . 24 PRO HG3 H 0.70 0.01 2 160 . 24 PRO HD2 H 3.29 0.01 1 161 . 24 PRO HD3 H 3.67 0.01 1 162 . 25 SER H H 8.07 0.01 1 163 . 25 SER HA H 4.15 0.01 1 164 . 25 SER HB2 H 3.78 0.01 1 165 . 25 SER HB3 H 3.78 0.01 1 166 . 25 SER N N 112.0 0.05 1 167 . 26 GLN H H 7.62 0.01 1 168 . 26 GLN HA H 4.02 0.01 1 169 . 26 GLN HB2 H 1.95 0.01 1 170 . 26 GLN HB3 H 2.37 0.01 1 171 . 26 GLN HG2 H 2.50 0.01 1 172 . 26 GLN HG3 H 2.50 0.01 1 173 . 26 GLN HE21 H 6.82 0.01 2 174 . 26 GLN HE22 H 7.51 0.01 2 175 . 26 GLN N N 122.15 0.05 1 176 . 26 GLN NE2 N 109.5 0.05 1 177 . 27 CYS H H 8.37 0.01 1 178 . 27 CYS HA H 3.91 0.01 1 179 . 27 CYS HB2 H 3.20 0.01 1 180 . 27 CYS HB3 H 2.93 0.01 1 181 . 27 CYS N N 118.0 0.05 1 182 . 28 ALA H H 8.27 0.01 1 183 . 28 ALA HA H 4.27 0.01 1 184 . 28 ALA HB H 1.47 0.01 1 185 . 28 ALA N N 121.5 0.05 1 186 . 29 ASN H H 8.20 0.01 1 187 . 29 ASN HA H 4.53 0.01 1 188 . 29 ASN HB2 H 2.88 0.01 2 189 . 29 ASN HB3 H 2.94 0.01 2 190 . 29 ASN HD21 H 6.89 0.01 2 191 . 29 ASN HD22 H 7.58 0.01 2 192 . 29 ASN N N 117.9 0.05 1 193 . 29 ASN ND2 N 111.35 0.05 1 194 . 30 LYS H H 7.31 0.01 1 195 . 30 LYS HA H 4.44 0.01 1 196 . 30 LYS HB2 H 1.94 0.01 1 197 . 30 LYS HB3 H 1.94 0.01 1 198 . 30 LYS HG2 H 1.74 0.01 1 199 . 30 LYS HG3 H 1.74 0.01 1 200 . 30 LYS HD2 H 1.68 0.01 1 201 . 30 LYS HD3 H 1.68 0.01 1 202 . 30 LYS N N 117.1 0.05 1 203 . 31 GLY H H 8.09 0.01 1 204 . 31 GLY HA2 H 3.78 0.01 1 205 . 31 GLY HA3 H 4.18 0.01 1 206 . 31 GLY N N 106.65 0.05 1 207 . 32 CYS H H 7.40 0.01 1 208 . 32 CYS HA H 4.41 0.01 1 209 . 32 CYS HB2 H 3.16 0.01 1 210 . 32 CYS HB3 H 2.59 0.01 1 211 . 32 CYS N N 117.45 0.05 1 212 . 33 CYS H H 8.50 0.01 1 213 . 33 CYS HA H 4.30 0.01 1 214 . 33 CYS HB2 H 2.21 0.01 1 215 . 33 CYS HB3 H 0.88 0.01 1 216 . 33 CYS N N 120.05 0.05 1 217 . 34 PHE H H 8.56 0.01 1 218 . 34 PHE HA H 5.85 0.01 1 219 . 34 PHE HB2 H 3.06 0.01 1 220 . 34 PHE HB3 H 2.64 0.01 1 221 . 34 PHE HD1 H 7.02 0.01 1 222 . 34 PHE HD2 H 7.02 0.01 1 223 . 34 PHE HE1 H 7.23 0.01 1 224 . 34 PHE HE2 H 7.23 0.01 1 225 . 34 PHE HZ H 7.39 0.01 1 226 . 34 PHE N N 122.75 0.05 1 227 . 35 ASP H H 9.13 0.01 1 228 . 35 ASP HA H 4.52 0.01 1 229 . 35 ASP HB2 H 2.78 0.01 1 230 . 35 ASP HB3 H 3.00 0.01 1 231 . 35 ASP N N 127.45 0.05 1 232 . 36 ASP H H 7.92 0.01 1 233 . 36 ASP HA H 3.03 0.01 1 234 . 36 ASP HB2 H 1.30 0.01 1 235 . 36 ASP HB3 H 1.18 0.01 1 236 . 36 ASP N N 124.75 0.05 1 237 . 37 THR H H 7.97 0.01 1 238 . 37 THR HA H 4.00 0.01 1 239 . 37 THR HB H 4.28 0.01 1 240 . 37 THR HG2 H 1.24 0.01 1 241 . 37 THR N N 109.2 0.05 1 242 . 38 VAL H H 7.66 0.01 1 243 . 38 VAL HA H 4.28 0.01 1 244 . 38 VAL HB H 1.79 0.01 1 245 . 38 VAL HG1 H 0.86 0.01 1 246 . 38 VAL HG2 H 0.79 0.01 1 247 . 38 VAL N N 121.0 0.05 1 248 . 39 ARG H H 8.71 0.01 1 249 . 39 ARG HA H 4.55 0.01 1 250 . 39 ARG HB2 H 1.86 0.01 2 251 . 39 ARG HB3 H 1.83 0.01 2 252 . 39 ARG HG2 H 1.72 0.01 1 253 . 39 ARG HG3 H 1.72 0.01 1 254 . 39 ARG HD2 H 3.28 0.01 1 255 . 39 ARG HD3 H 3.28 0.01 1 256 . 39 ARG HE H 7.27 0.01 1 257 . 39 ARG N N 126.7 0.05 1 258 . 40 GLY H H 8.94 0.01 1 259 . 40 GLY HA2 H 4.05 0.01 2 260 . 40 GLY HA3 H 3.66 0.01 2 261 . 40 GLY N N 109.45 0.05 1 262 . 41 VAL H H 7.08 0.01 1 263 . 41 VAL HA H 4.69 0.01 1 264 . 41 VAL HB H 2.06 0.01 1 265 . 41 VAL HG1 H 0.61 0.01 1 266 . 41 VAL HG2 H 0.76 0.01 1 267 . 41 VAL N N 113.0 0.05 1 268 . 42 PRO HA H 4.12 0.01 1 269 . 42 PRO HB2 H 2.24 0.01 1 270 . 42 PRO HB3 H 1.75 0.01 1 271 . 42 PRO HG2 H 2.24 0.01 2 272 . 42 PRO HG3 H 1.78 0.01 2 273 . 42 PRO HD2 H 3.69 0.01 1 274 . 42 PRO HD3 H 3.50 0.01 1 275 . 43 TRP H H 7.98 0.01 1 276 . 43 TRP HA H 4.88 0.01 1 277 . 43 TRP HB2 H 2.29 0.01 1 278 . 43 TRP HB3 H 2.78 0.01 1 279 . 43 TRP HD1 H 7.11 0.01 1 280 . 43 TRP HE1 H 9.75 0.01 1 281 . 43 TRP HE3 H 7.80 0.01 1 282 . 43 TRP HZ2 H 7.45 0.01 1 283 . 43 TRP HZ3 H 7.32 0.01 1 284 . 43 TRP HH2 H 7.32 0.01 1 285 . 43 TRP N N 123.15 0.05 1 286 . 43 TRP NE1 N 126.6 0.05 1 287 . 44 CYS H H 8.64 0.01 1 288 . 44 CYS HA H 5.96 0.01 1 289 . 44 CYS HB2 H 2.98 0.01 1 290 . 44 CYS HB3 H 2.64 0.01 1 291 . 44 CYS N N 116.45 0.05 1 292 . 45 PHE H H 9.37 0.01 1 293 . 45 PHE HA H 5.71 0.01 1 294 . 45 PHE HB2 H 2.58 0.01 1 295 . 45 PHE HB3 H 3.18 0.01 1 296 . 45 PHE HD1 H 7.29 0.01 3 297 . 45 PHE HD2 H 6.96 0.01 3 298 . 45 PHE HE1 H 7.28 0.01 3 299 . 45 PHE HE2 H 7.14 0.01 3 300 . 45 PHE HZ H 7.43 0.01 1 301 . 45 PHE N N 125.55 0.05 1 302 . 46 TYR H H 7.93 0.01 1 303 . 46 TYR HA H 4.78 0.01 1 304 . 46 TYR HB2 H 3.34 0.01 1 305 . 46 TYR HB3 H 2.89 0.01 1 306 . 46 TYR HD1 H 7.16 0.01 1 307 . 46 TYR HD2 H 7.16 0.01 1 308 . 46 TYR HE1 H 6.94 0.01 1 309 . 46 TYR HE2 H 6.94 0.01 1 310 . 46 TYR N N 120.0 0.05 1 311 . 47 PRO HA H 4.81 0.01 1 312 . 47 PRO HB2 H 2.13 0.01 1 313 . 47 PRO HB3 H 1.97 0.01 1 314 . 47 PRO HG2 H 1.92 0.01 1 315 . 47 PRO HG3 H 1.92 0.01 1 316 . 47 PRO HD2 H 3.87 0.01 2 317 . 47 PRO HD3 H 4.05 0.01 2 318 . 48 ASN H H 8.65 0.01 1 319 . 48 ASN HA H 4.94 0.01 1 320 . 48 ASN HB2 H 2.80 0.01 1 321 . 48 ASN HB3 H 2.80 0.01 1 322 . 48 ASN HD21 H 6.93 0.01 2 323 . 48 ASN HD22 H 7.49 0.01 2 324 . 48 ASN N N 116.8 0.05 1 325 . 48 ASN ND2 N 111.65 0.05 1 326 . 49 THR H H 8.08 0.01 1 327 . 49 THR HA H 4.54 0.01 1 328 . 49 THR HB H 4.19 0.01 1 329 . 49 THR HG2 H 1.20 0.01 1 330 . 49 THR N N 113.4 0.05 1 331 . 50 ILE H H 8.11 0.01 1 332 . 50 ILE HA H 4.28 0.01 1 333 . 50 ILE HB H 1.83 0.01 1 334 . 50 ILE HG12 H 1.39 0.01 1 335 . 50 ILE HG13 H 1.08 0.01 1 336 . 50 ILE HG2 H 0.85 0.01 1 337 . 50 ILE HD1 H 0.81 0.01 1 338 . 50 ILE N N 122.5 0.05 1 339 . 51 ASP H H 8.38 0.01 1 340 . 51 ASP HA H 4.69 0.01 1 341 . 51 ASP HB2 H 2.56 0.01 1 342 . 51 ASP HB3 H 2.68 0.01 1 343 . 51 ASP N N 124.5 0.05 1 344 . 52 VAL H H 8.06 0.01 1 345 . 52 VAL HA H 4.37 0.01 1 346 . 52 VAL HB H 2.02 0.01 1 347 . 52 VAL HG1 H 0.93 0.01 2 348 . 52 VAL HG2 H 0.88 0.01 2 349 . 52 VAL N N 122.0 0.05 1 350 . 53 PRO HA H 4.65 0.01 1 351 . 53 PRO HB2 H 2.32 0.01 2 352 . 53 PRO HB3 H 1.88 0.01 2 353 . 53 PRO HG2 H 2.03 0.01 2 354 . 53 PRO HG3 H 1.96 0.01 2 355 . 53 PRO HD2 H 3.85 0.01 2 356 . 53 PRO HD3 H 3.65 0.01 2 357 . 54 PRO HG2 H 2.03 0.01 1 358 . 54 PRO HG3 H 2.03 0.01 1 359 . 54 PRO HD2 H 3.65 0.01 2 360 . 54 PRO HD3 H 3.80 0.01 2 361 . 55 GLU H H 8.47 0.01 1 362 . 55 GLU HA H 4.27 0.01 1 363 . 55 GLU HB2 H 2.04 0.01 2 364 . 55 GLU HB3 H 1.93 0.01 2 365 . 55 GLU HG2 H 2.30 0.01 1 366 . 55 GLU HG3 H 2.30 0.01 1 367 . 55 GLU N N 120.65 0.05 1 368 . 56 GLU H H 8.43 0.01 1 369 . 56 GLU HA H 4.24 0.01 1 370 . 56 GLU HB2 H 2.05 0.01 2 371 . 56 GLU HB3 H 1.91 0.01 2 372 . 56 GLU HG2 H 2.28 0.01 1 373 . 56 GLU HG3 H 2.28 0.01 1 374 . 56 GLU N N 121.75 0.05 1 375 . 57 GLU H H 8.43 0.01 1 376 . 57 GLU HA H 4.31 0.01 1 377 . 57 GLU HB2 H 2.05 0.01 2 378 . 57 GLU HB3 H 1.91 0.01 2 379 . 57 GLU HG2 H 2.28 0.01 1 380 . 57 GLU HG3 H 2.28 0.01 1 381 . 57 GLU N N 122.25 0.05 1 382 . 58 SER H H 8.35 0.01 1 383 . 58 SER HA H 4.43 0.01 1 384 . 58 SER HB2 H 3.80 0.01 1 385 . 58 SER HB3 H 3.80 0.01 1 386 . 58 SER N N 117.0 0.05 1 387 . 59 GLU H H 8.39 0.01 1 388 . 59 GLU HA H 4.20 0.01 1 389 . 59 GLU HB2 H 2.06 0.01 2 390 . 59 GLU HB3 H 1.85 0.01 2 391 . 59 GLU HG2 H 2.33 0.01 1 392 . 59 GLU HG3 H 2.33 0.01 1 393 . 59 GLU N N 123.0 0.05 1 394 . 60 PHE H H 7.68 0.01 1 395 . 60 PHE HA H 4.44 0.01 1 396 . 60 PHE HB2 H 3.16 0.01 2 397 . 60 PHE HB3 H 2.93 0.01 2 398 . 60 PHE HD1 H 7.22 0.01 1 399 . 60 PHE HD2 H 7.22 0.01 1 400 . 60 PHE HE1 H 7.32 0.01 1 401 . 60 PHE HE2 H 7.32 0.01 1 402 . 60 PHE HZ H 7.28 0.01 1 403 . 60 PHE N N 124.7 0.05 1 stop_ save_