data_26946 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Side Chain Chemical Shift Assignments for C-terminal truncated S100A4 ; _BMRB_accession_number 26946 _BMRB_flat_file_name bmr26946.str _Entry_type original _Submission_date 2016-11-17 _Accession_date 2016-11-17 _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 Palfy Gyula . . 2 Bodor Andrea . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25136 'Chemical Shift Assignments for S100A4dC' 26956 'C-terminal truncated S100A4 in complex with C-ERMAD fragment of ezrin' stop_ _Original_release_date 2016-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ezrin interacts with S100A4 via both its N- and C-terminal domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28493957 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Biri-Kovacs Beata . . 2 Kiss Bence . . 3 Vadaszi Henrietta . . 4 Gogl Gergo . . 5 Palfy Gyula . . 6 Torok Gyorgy . . 7 Homolya Laszlo . . 8 Bodor Andrea . . 9 Nyitray Laszlo . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 12 _Journal_issue 5 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0177489 _Page_last e0177489 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ca-S100A4d9 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'S100A4d9, 1' $S100A4d9 'S100A4d9, 2' $S100A4d9 'CALCIUM ION, 1' $entity_CA 'CALCIUM ION, 2' $entity_CA 'CALCIUM ION, 3' $entity_CA 'CALCIUM ION, 4' $entity_CA stop_ _System_molecular_weight 21929.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100A4d9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A4d9 _Molecular_mass 10884.45 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNEFFEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 CYS 7 4 PRO 8 5 LEU 9 6 GLU 10 7 LYS 11 8 ALA 12 9 LEU 13 10 ASP 14 11 VAL 15 12 MET 16 13 VAL 17 14 SER 18 15 THR 19 16 PHE 20 17 HIS 21 18 LYS 22 19 TYR 23 20 SER 24 21 GLY 25 22 LYS 26 23 GLU 27 24 GLY 28 25 ASP 29 26 LYS 30 27 PHE 31 28 LYS 32 29 LEU 33 30 ASN 34 31 LYS 35 32 SER 36 33 GLU 37 34 LEU 38 35 LYS 39 36 GLU 40 37 LEU 41 38 LEU 42 39 THR 43 40 ARG 44 41 GLU 45 42 LEU 46 43 PRO 47 44 SER 48 45 PHE 49 46 LEU 50 47 GLY 51 48 LYS 52 49 ARG 53 50 THR 54 51 ASP 55 52 GLU 56 53 ALA 57 54 ALA 58 55 PHE 59 56 GLN 60 57 LYS 61 58 LEU 62 59 MET 63 60 SER 64 61 ASN 65 62 LEU 66 63 ASP 67 64 SER 68 65 ASN 69 66 ARG 70 67 ASP 71 68 ASN 72 69 GLU 73 70 VAL 74 71 ASP 75 72 PHE 76 73 GLN 77 74 GLU 78 75 TYR 79 76 CYS 80 77 VAL 81 78 PHE 82 79 LEU 83 80 SER 84 81 CYS 85 82 ILE 86 83 ALA 87 84 MET 88 85 MET 89 86 CYS 90 87 ASN 91 88 GLU 92 89 PHE 93 90 PHE 94 91 GLU 95 92 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P26447 . . . . . . stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A4d9 'E. coli' 562 Bacteria . Escherichia coli 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 $S100A4d9 'recombinant technology' . Escherichia coli . pET 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 $S100A4d9 0.55 mM 0.3 0.8 '[U-100% 15N]' MES 20 mM . . 'natural abundance' NaCl 150 mM . . 'natural abundance' CaCl2 10 mM . . 'natural abundance' TCEP 5 mM . . 'natural abundance' NaN3 3 mM . . 'natural abundance' D2O 50 uL . . '[U-100% 2H]' DSS 5 uL . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 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' 0.17 . M pH 6 . pH pressure 1 . atm temperature 300 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 'S100A4d9, 1' _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 0 3 HIS H H 8.645 0.020 1 2 0 3 HIS HA H 4.149 0.020 1 3 0 3 HIS N N 121.402 0.3 1 4 2 5 ALA H H 8.381 0.020 1 5 2 5 ALA HA H 4.415 0.020 1 6 2 5 ALA HB H 1.438 0.020 1 7 2 5 ALA N N 125.197 0.3 1 8 3 6 CYS H H 8.764 0.020 1 9 3 6 CYS HA H 4.802 0.020 1 10 3 6 CYS HB2 H 2.905 0.020 1 11 3 6 CYS HB3 H 2.905 0.020 1 12 3 6 CYS N N 120.492 0.3 1 13 5 8 LEU H H 10.711 0.020 1 14 5 8 LEU HA H 4.251 0.020 1 15 5 8 LEU HB2 H 1.643 0.020 1 16 5 8 LEU HB3 H 1.643 0.020 1 17 5 8 LEU HD1 H 0.999 0.020 1 18 5 8 LEU HD2 H 0.999 0.020 1 19 5 8 LEU N N 121.921 0.3 1 20 6 9 GLU H H 7.005 0.020 1 21 6 9 GLU HA H 4.226 0.020 1 22 6 9 GLU HB2 H 2.125 0.020 1 23 6 9 GLU HB3 H 2.125 0.020 1 24 6 9 GLU HG2 H 2.376 0.020 1 25 6 9 GLU HG3 H 2.376 0.020 1 26 6 9 GLU N N 116.998 0.3 1 27 7 10 LYS H H 8.109 0.020 1 28 7 10 LYS HA H 4.200 0.020 1 29 7 10 LYS HB2 H 1.997 0.020 1 30 7 10 LYS HB3 H 1.997 0.020 1 31 7 10 LYS HG2 H 1.564 0.020 1 32 7 10 LYS HG3 H 1.564 0.020 1 33 7 10 LYS N N 119.486 0.3 1 34 8 11 ALA H H 8.379 0.020 1 35 8 11 ALA HA H 4.172 0.020 1 36 8 11 ALA HB H 1.452 0.020 1 37 8 11 ALA N N 122.080 0.3 1 38 9 12 LEU H H 8.441 0.020 1 39 9 12 LEU HA H 4.104 0.020 1 40 9 12 LEU HB2 H 1.645 0.020 1 41 9 12 LEU HB3 H 1.645 0.020 1 42 9 12 LEU HD1 H 0.849 0.020 1 43 9 12 LEU HD2 H 0.849 0.020 1 44 9 12 LEU N N 116.647 0.3 1 45 10 13 ASP H H 8.443 0.020 1 46 10 13 ASP HA H 4.186 0.020 1 47 10 13 ASP HB2 H 3.095 0.020 1 48 10 13 ASP HB3 H 3.095 0.020 1 49 10 13 ASP N N 118.319 0.3 1 50 11 14 VAL H H 8.543 0.020 1 51 11 14 VAL HA H 4.118 0.020 1 52 11 14 VAL HB H 2.329 0.020 1 53 11 14 VAL HG1 H 0.836 0.020 1 54 11 14 VAL HG2 H 1.232 0.020 1 55 11 14 VAL N N 118.932 0.3 1 56 12 15 MET H H 8.591 0.020 1 57 12 15 MET HA H 4.073 0.020 1 58 12 15 MET HB2 H 1.682 0.020 1 59 12 15 MET HB3 H 1.682 0.020 1 60 12 15 MET HG2 H 2.331 0.020 1 61 12 15 MET HG3 H 2.331 0.020 1 62 12 15 MET N N 124.524 0.3 1 63 13 16 VAL H H 8.441 0.020 1 64 13 16 VAL HA H 3.983 0.020 1 65 13 16 VAL HB H 2.349 0.020 1 66 13 16 VAL HG1 H 0.865 0.020 1 67 13 16 VAL HG2 H 1.193 0.020 1 68 13 16 VAL N N 121.452 0.3 1 69 14 17 SER H H 9.172 0.020 1 70 14 17 SER HA H 4.067 0.020 1 71 14 17 SER HB2 H 4.473 0.020 1 72 14 17 SER HB3 H 4.473 0.020 1 73 14 17 SER N N 115.651 0.3 1 74 15 18 THR H H 8.680 0.020 1 75 15 18 THR HA H 3.990 0.020 1 76 15 18 THR HB H 4.312 0.020 1 77 15 18 THR HG1 H 5.794 0.020 1 78 15 18 THR HG2 H 1.491 0.020 1 79 15 18 THR N N 118.639 0.3 1 80 16 19 PHE H H 6.985 0.020 1 81 16 19 PHE HA H 3.541 0.020 1 82 16 19 PHE HB2 H 3.092 0.020 1 83 16 19 PHE HB3 H 3.092 0.020 1 84 16 19 PHE N N 119.459 0.3 1 85 17 20 HIS H H 7.124 0.020 1 86 17 20 HIS HA H 5.091 0.020 1 87 17 20 HIS HB2 H 3.058 0.020 1 88 17 20 HIS HB3 H 3.058 0.020 1 89 17 20 HIS N N 115.426 0.3 1 90 18 21 LYS H H 7.905 0.020 1 91 18 21 LYS HA H 3.944 0.020 1 92 18 21 LYS HB2 H 1.873 0.020 1 93 18 21 LYS HB3 H 1.873 0.020 1 94 18 21 LYS HG2 H 1.389 0.020 1 95 18 21 LYS HG3 H 1.389 0.020 1 96 18 21 LYS N N 121.916 0.3 1 97 19 22 TYR H H 6.759 0.020 1 98 19 22 TYR HA H 4.271 0.020 1 99 19 22 TYR HB2 H 2.292 0.020 2 100 19 22 TYR HB3 H 2.870 0.020 2 101 19 22 TYR N N 113.072 0.3 1 102 20 23 SER H H 8.557 0.020 1 103 20 23 SER HA H 3.506 0.020 1 104 20 23 SER HB2 H 3.917 0.020 1 105 20 23 SER HB3 H 3.917 0.020 1 106 20 23 SER N N 114.479 0.3 1 107 21 24 GLY H H 7.655 0.020 1 108 21 24 GLY HA2 H 3.931 0.020 1 109 21 24 GLY HA3 H 3.931 0.020 1 110 21 24 GLY N N 109.967 0.3 1 111 22 25 LYS H H 7.162 0.020 1 112 22 25 LYS HA H 3.931 0.020 1 113 22 25 LYS HB2 H 1.763 0.020 1 114 22 25 LYS HB3 H 1.763 0.020 1 115 22 25 LYS HG2 H 1.382 0.020 1 116 22 25 LYS HG3 H 1.382 0.020 1 117 22 25 LYS N N 121.921 0.3 1 118 23 26 GLU H H 9.603 0.020 1 119 23 26 GLU HA H 4.609 0.020 1 120 23 26 GLU HB2 H 1.856 0.020 1 121 23 26 GLU HB3 H 1.856 0.020 1 122 23 26 GLU HG2 H 2.119 0.020 1 123 23 26 GLU HG3 H 2.119 0.020 1 124 23 26 GLU N N 116.471 0.3 1 125 24 27 GLY H H 8.988 0.020 1 126 24 27 GLY HA2 H 3.796 0.020 1 127 24 27 GLY HA3 H 3.796 0.020 1 128 24 27 GLY N N 113.541 0.3 1 129 25 28 ASP H H 8.562 0.020 1 130 25 28 ASP HA H 4.431 0.020 1 131 25 28 ASP HB2 H 2.737 0.020 1 132 25 28 ASP HB3 H 2.737 0.020 1 133 25 28 ASP N N 126.135 0.3 1 134 26 29 LYS H H 9.419 0.020 1 135 26 29 LYS HA H 4.405 0.020 1 136 26 29 LYS HB2 H 1.500 0.020 1 137 26 29 LYS HB3 H 1.500 0.020 1 138 26 29 LYS HG2 H 1.272 0.020 1 139 26 29 LYS HG3 H 1.272 0.020 1 140 26 29 LYS HE2 H 2.932 0.020 1 141 26 29 LYS HE3 H 2.932 0.020 1 142 26 29 LYS N N 132.234 0.3 1 143 27 30 PHE H H 9.535 0.020 1 144 27 30 PHE HA H 4.710 0.020 1 145 27 30 PHE HB2 H 3.084 0.020 2 146 27 30 PHE HB3 H 3.660 0.020 2 147 27 30 PHE N N 120.163 0.3 1 148 28 31 LYS H H 7.121 0.020 1 149 28 31 LYS HA H 4.394 0.020 1 150 28 31 LYS HB2 H 2.105 0.020 1 151 28 31 LYS HB3 H 2.105 0.020 1 152 28 31 LYS HG2 H 1.488 0.020 1 153 28 31 LYS HG3 H 1.488 0.020 1 154 28 31 LYS HD2 H 1.611 0.020 1 155 28 31 LYS HD3 H 1.611 0.020 1 156 28 31 LYS HE2 H 2.675 0.020 1 157 28 31 LYS HE3 H 2.675 0.020 1 158 28 31 LYS N N 115.228 0.3 1 159 29 32 LEU H H 9.542 0.020 1 160 29 32 LEU HA H 4.774 0.020 1 161 29 32 LEU HB2 H 1.640 0.020 1 162 29 32 LEU HB3 H 1.640 0.020 1 163 29 32 LEU HD1 H 0.747 0.020 1 164 29 32 LEU HD2 H 0.747 0.020 1 165 29 32 LEU N N 125.788 0.3 1 166 30 33 ASN H H 9.685 0.020 1 167 30 33 ASN HA H 4.745 0.020 1 168 30 33 ASN HB2 H 2.970 0.020 1 169 30 33 ASN HB3 H 2.970 0.020 1 170 30 33 ASN N N 124.089 0.3 1 171 31 34 LYS H H 8.331 0.020 1 172 31 34 LYS HA H 3.995 0.020 1 173 31 34 LYS HB2 H 1.849 0.020 1 174 31 34 LYS HB3 H 1.849 0.020 1 175 31 34 LYS HG2 H 1.554 0.020 1 176 31 34 LYS HG3 H 1.554 0.020 1 177 31 34 LYS N N 116.295 0.3 1 178 32 35 SER H H 7.716 0.020 1 179 32 35 SER HA H 3.990 0.020 1 180 32 35 SER HB2 H 3.955 0.020 1 181 32 35 SER HB3 H 3.955 0.020 1 182 32 35 SER N N 114.889 0.3 1 183 33 36 GLU H H 8.824 0.020 1 184 33 36 GLU HA H 3.910 0.020 1 185 33 36 GLU HB2 H 1.631 0.020 1 186 33 36 GLU HB3 H 1.631 0.020 1 187 33 36 GLU HG2 H 2.311 0.020 1 188 33 36 GLU HG3 H 2.311 0.020 1 189 33 36 GLU N N 124.089 0.3 1 190 34 37 LEU H H 8.926 0.020 1 191 34 37 LEU HA H 3.975 0.020 1 192 34 37 LEU HB2 H 2.088 0.020 2 193 34 37 LEU HB3 H 1.812 0.020 2 194 34 37 LEU HD1 H 0.800 0.020 1 195 34 37 LEU HD2 H 0.800 0.020 1 196 34 37 LEU N N 118.369 0.3 1 197 35 38 LYS H H 8.010 0.020 1 198 35 38 LYS HA H 3.607 0.020 1 199 35 38 LYS HB2 H 1.720 0.020 1 200 35 38 LYS HB3 H 1.720 0.020 1 201 35 38 LYS HG2 H 1.398 0.020 1 202 35 38 LYS HG3 H 1.398 0.020 1 203 35 38 LYS N N 118.463 0.3 1 204 36 39 GLU H H 7.760 0.020 1 205 36 39 GLU HA H 3.883 0.020 1 206 36 39 GLU HB2 H 2.165 0.020 1 207 36 39 GLU HB3 H 2.165 0.020 1 208 36 39 GLU HG2 H 2.395 0.020 1 209 36 39 GLU HG3 H 2.395 0.020 1 210 36 39 GLU N N 121.302 0.3 1 211 37 40 LEU H H 7.860 0.020 1 212 37 40 LEU HA H 3.887 0.020 1 213 37 40 LEU HB2 H 1.624 0.020 1 214 37 40 LEU HB3 H 1.624 0.020 1 215 37 40 LEU HD1 H 0.843 0.020 1 216 37 40 LEU HD2 H 0.843 0.020 1 217 37 40 LEU N N 121.217 0.3 1 218 38 41 LEU H H 8.623 0.020 1 219 38 41 LEU HA H 3.816 0.020 1 220 38 41 LEU HB2 H 1.617 0.020 1 221 38 41 LEU HB3 H 1.617 0.020 1 222 38 41 LEU HD1 H 0.895 0.020 1 223 38 41 LEU HD2 H 0.895 0.020 1 224 38 41 LEU N N 118.483 0.3 1 225 39 42 THR H H 7.880 0.020 1 226 39 42 THR HA H 4.162 0.020 1 227 39 42 THR HG2 H 1.255 0.020 1 228 39 42 THR N N 108.853 0.3 1 229 40 43 ARG H H 8.167 0.020 1 230 40 43 ARG HA H 4.254 0.020 1 231 40 43 ARG HB2 H 1.951 0.020 1 232 40 43 ARG HB3 H 1.951 0.020 1 233 40 43 ARG HD2 H 3.313 0.020 1 234 40 43 ARG HD3 H 3.313 0.020 1 235 40 43 ARG N N 116.295 0.3 1 236 41 44 GLU H H 8.530 0.020 1 237 41 44 GLU HA H 4.818 0.020 1 238 41 44 GLU HB2 H 2.035 0.020 1 239 41 44 GLU HB3 H 2.035 0.020 1 240 41 44 GLU HG2 H 2.421 0.020 1 241 41 44 GLU HG3 H 2.421 0.020 1 242 41 44 GLU N N 112.838 0.3 1 243 42 45 LEU H H 7.477 0.020 1 244 42 45 LEU HA H 4.216 0.020 1 245 42 45 LEU HB2 H 1.963 0.020 1 246 42 45 LEU HB3 H 1.963 0.020 1 247 42 45 LEU HG H 1.609 0.020 1 248 42 45 LEU HD1 H 0.861 0.020 1 249 42 45 LEU HD2 H 0.861 0.020 1 250 42 45 LEU N N 118.463 0.3 1 251 44 47 SER H H 9.699 0.020 1 252 44 47 SER HA H 4.246 0.020 1 253 44 47 SER HB2 H 3.562 0.020 1 254 44 47 SER HB3 H 3.562 0.020 1 255 44 47 SER N N 116.940 0.3 1 256 45 48 PHE H H 8.031 0.020 1 257 45 48 PHE HA H 4.360 0.020 1 258 45 48 PHE HB2 H 2.896 0.020 2 259 45 48 PHE HB3 H 3.199 0.020 2 260 45 48 PHE N N 120.189 0.3 1 261 46 49 LEU H H 7.819 0.020 1 262 46 49 LEU HA H 4.179 0.020 1 263 46 49 LEU HB2 H 1.694 0.020 1 264 46 49 LEU HB3 H 1.694 0.020 1 265 46 49 LEU HG H 1.270 0.020 1 266 46 49 LEU HD1 H 0.834 0.020 1 267 46 49 LEU HD2 H 0.834 0.020 1 268 46 49 LEU N N 119.342 0.3 1 269 47 50 GLY H H 7.976 0.020 1 270 47 50 GLY HA2 H 3.883 0.020 1 271 47 50 GLY HA3 H 3.883 0.020 1 272 47 50 GLY N N 106.802 0.3 1 273 48 51 LYS H H 8.420 0.020 1 274 48 51 LYS HA H 4.268 0.020 1 275 48 51 LYS HB2 H 1.777 0.020 1 276 48 51 LYS HB3 H 1.777 0.020 1 277 48 51 LYS HG2 H 1.474 0.020 1 278 48 51 LYS HG3 H 1.474 0.020 1 279 48 51 LYS N N 120.573 0.3 1 280 49 52 ARG H H 7.983 0.020 1 281 49 52 ARG HA H 4.331 0.020 1 282 49 52 ARG HB2 H 1.761 0.020 1 283 49 52 ARG HB3 H 1.761 0.020 1 284 49 52 ARG HG2 H 1.602 0.020 1 285 49 52 ARG HG3 H 1.602 0.020 1 286 49 52 ARG N N 119.987 0.3 1 287 50 53 THR H H 7.986 0.020 1 288 50 53 THR HA H 4.236 0.020 1 289 50 53 THR HB H 3.951 0.020 1 290 50 53 THR HG2 H 1.083 0.020 1 291 50 53 THR N N 112.380 0.3 1 292 51 54 ASP H H 7.983 0.020 1 293 51 54 ASP HA H 4.739 0.020 1 294 51 54 ASP HB2 H 2.871 0.020 1 295 51 54 ASP HB3 H 2.871 0.020 1 296 51 54 ASP N N 122.353 0.3 1 297 52 55 GLU H H 8.605 0.020 1 298 52 55 GLU HA H 4.183 0.020 1 299 52 55 GLU HB2 H 2.090 0.020 1 300 52 55 GLU HB3 H 2.090 0.020 1 301 52 55 GLU HG2 H 2.383 0.020 1 302 52 55 GLU HG3 H 2.383 0.020 1 303 52 55 GLU N N 121.650 0.3 1 304 53 56 ALA H H 8.376 0.020 1 305 53 56 ALA HA H 4.170 0.020 1 306 53 56 ALA HB H 1.451 0.020 1 307 53 56 ALA N N 122.078 0.3 1 308 54 57 ALA H H 8.046 0.020 1 309 54 57 ALA HA H 4.129 0.020 1 310 54 57 ALA HB H 1.433 0.020 1 311 54 57 ALA N N 122.020 0.3 1 312 55 58 PHE H H 8.202 0.020 1 313 55 58 PHE HA H 4.144 0.020 1 314 55 58 PHE HB2 H 3.101 0.020 1 315 55 58 PHE HB3 H 3.101 0.020 1 316 55 58 PHE N N 119.381 0.3 1 317 56 59 GLN H H 8.387 0.020 1 318 56 59 GLN HA H 3.944 0.020 1 319 56 59 GLN HB2 H 2.177 0.020 1 320 56 59 GLN HB3 H 2.177 0.020 1 321 56 59 GLN HG2 H 2.483 0.020 1 322 56 59 GLN HG3 H 2.483 0.020 1 323 56 59 GLN N N 119.613 0.3 1 324 57 60 LYS H H 7.771 0.020 1 325 57 60 LYS HA H 4.036 0.020 1 326 57 60 LYS HB2 H 2.205 0.020 2 327 57 60 LYS HB3 H 2.304 0.020 2 328 57 60 LYS HG2 H 1.504 0.020 1 329 57 60 LYS HG3 H 1.504 0.020 1 330 57 60 LYS HD2 H 1.852 0.020 1 331 57 60 LYS HD3 H 1.852 0.020 1 332 57 60 LYS N N 120.280 0.3 1 333 58 61 LEU H H 7.624 0.020 1 334 58 61 LEU HA H 4.065 0.020 1 335 58 61 LEU HB2 H 1.624 0.020 1 336 58 61 LEU HB3 H 1.624 0.020 1 337 58 61 LEU HD1 H 0.809 0.020 1 338 58 61 LEU HD2 H 0.809 0.020 1 339 58 61 LEU N N 120.631 0.3 1 340 59 62 MET H H 8.129 0.020 1 341 59 62 MET HA H 3.883 0.020 1 342 59 62 MET HB2 H 2.003 0.020 1 343 59 62 MET HB3 H 2.003 0.020 1 344 59 62 MET HG2 H 2.351 0.020 1 345 59 62 MET HG3 H 2.351 0.020 1 346 59 62 MET N N 117.249 0.3 1 347 60 63 SER H H 7.986 0.020 1 348 60 63 SER HA H 4.242 0.020 1 349 60 63 SER HB2 H 3.960 0.020 1 350 60 63 SER HB3 H 3.960 0.020 1 351 60 63 SER N N 112.651 0.3 1 352 61 64 ASN H H 7.778 0.020 1 353 61 64 ASN HA H 4.533 0.020 1 354 61 64 ASN HB2 H 2.894 0.020 1 355 61 64 ASN HB3 H 2.894 0.020 1 356 61 64 ASN N N 118.639 0.3 1 357 62 65 LEU H H 7.846 0.020 1 358 62 65 LEU HA H 4.172 0.020 1 359 62 65 LEU HB2 H 1.676 0.020 1 360 62 65 LEU HB3 H 1.676 0.020 1 361 62 65 LEU HD1 H 0.816 0.020 1 362 62 65 LEU HD2 H 0.816 0.020 1 363 62 65 LEU N N 118.873 0.3 1 364 63 66 ASP H H 7.884 0.020 1 365 63 66 ASP HA H 4.724 0.020 1 366 63 66 ASP HB2 H 2.859 0.020 1 367 63 66 ASP HB3 H 2.859 0.020 1 368 63 66 ASP N N 117.193 0.3 1 369 64 67 SER H H 8.206 0.020 1 370 64 67 SER HA H 4.180 0.020 1 371 64 67 SER HB2 H 3.982 0.020 1 372 64 67 SER HB3 H 3.982 0.020 1 373 64 67 SER N N 122.385 0.3 1 374 65 68 ASN H H 8.113 0.020 1 375 65 68 ASN HA H 4.784 0.020 1 376 65 68 ASN HB2 H 2.848 0.020 2 377 65 68 ASN HB3 H 3.243 0.020 2 378 65 68 ASN N N 116.530 0.3 1 379 66 69 ARG H H 7.689 0.020 1 380 66 69 ARG HA H 4.080 0.020 1 381 66 69 ARG HB2 H 1.970 0.020 1 382 66 69 ARG HB3 H 1.970 0.020 1 383 66 69 ARG HG2 H 1.570 0.020 1 384 66 69 ARG HG3 H 1.570 0.020 1 385 66 69 ARG N N 115.416 0.3 1 386 67 70 ASP H H 8.566 0.020 1 387 67 70 ASP HA H 4.765 0.020 1 388 67 70 ASP HB2 H 3.122 0.020 1 389 67 70 ASP HB3 H 3.122 0.020 1 390 67 70 ASP N N 119.255 0.3 1 391 68 71 ASN H H 10.157 0.020 1 392 68 71 ASN HA H 4.098 0.020 1 393 68 71 ASN HB2 H 3.122 0.020 1 394 68 71 ASN HB3 H 3.122 0.020 1 395 68 71 ASN N N 116.295 0.3 1 396 69 72 GLU H H 7.842 0.020 1 397 69 72 GLU HA H 4.101 0.020 1 398 69 72 GLU HB2 H 2.061 0.020 1 399 69 72 GLU HB3 H 2.061 0.020 1 400 69 72 GLU N N 116.745 0.3 1 401 70 73 VAL H H 9.972 0.020 1 402 70 73 VAL HA H 4.134 0.020 1 403 70 73 VAL HB H 2.097 0.020 1 404 70 73 VAL HG1 H 0.804 0.020 1 405 70 73 VAL HG2 H 0.804 0.020 1 406 70 73 VAL N N 125.905 0.3 1 407 71 74 ASP H H 9.159 0.020 1 408 71 74 ASP HA H 5.187 0.020 1 409 71 74 ASP HB2 H 2.917 0.020 1 410 71 74 ASP HB3 H 2.917 0.020 1 411 71 74 ASP N N 128.718 0.3 1 412 72 75 PHE H H 9.051 0.020 1 413 72 75 PHE HA H 3.975 0.020 1 414 72 75 PHE HB2 H 3.131 0.020 2 415 72 75 PHE HB3 H 3.530 0.020 2 416 72 75 PHE N N 118.816 0.3 1 417 73 76 GLN H H 8.290 0.020 1 418 73 76 GLN HA H 3.950 0.020 1 419 73 76 GLN HB2 H 2.238 0.020 1 420 73 76 GLN HB3 H 2.238 0.020 1 421 73 76 GLN HG2 H 2.461 0.020 1 422 73 76 GLN HG3 H 2.461 0.020 1 423 73 76 GLN N N 120.441 0.3 1 424 74 77 GLU H H 8.865 0.020 1 425 74 77 GLU HA H 3.976 0.020 1 426 74 77 GLU HB2 H 2.194 0.020 1 427 74 77 GLU HB3 H 2.194 0.020 1 428 74 77 GLU HG2 H 2.512 0.020 1 429 74 77 GLU HG3 H 2.512 0.020 1 430 74 77 GLU N N 121.217 0.3 1 431 75 78 TYR H H 8.755 0.020 1 432 75 78 TYR HA H 3.988 0.020 1 433 75 78 TYR HB2 H 2.938 0.020 2 434 75 78 TYR HB3 H 3.148 0.020 2 435 75 78 TYR N N 123.620 0.3 1 436 76 79 CYS H H 8.338 0.020 1 437 76 79 CYS HA H 4.543 0.020 1 438 76 79 CYS HB2 H 3.055 0.020 1 439 76 79 CYS HB3 H 3.055 0.020 1 440 76 79 CYS HG H 2.364 0.020 1 441 76 79 CYS N N 120.280 0.3 1 442 77 80 VAL H H 7.860 0.020 1 443 77 80 VAL HA H 3.568 0.020 1 444 77 80 VAL HB H 2.183 0.020 1 445 77 80 VAL HG1 H 1.024 0.020 1 446 77 80 VAL HG2 H 1.024 0.020 1 447 77 80 VAL N N 122.488 0.3 1 448 78 81 PHE H H 7.693 0.020 1 449 78 81 PHE HA H 4.420 0.020 1 450 78 81 PHE HB2 H 3.331 0.020 1 451 78 81 PHE HB3 H 3.331 0.020 1 452 78 81 PHE N N 121.777 0.3 1 453 79 82 LEU H H 8.372 0.020 1 454 79 82 LEU HA H 4.190 0.020 1 455 79 82 LEU HB2 H 1.536 0.020 1 456 79 82 LEU HB3 H 1.536 0.020 1 457 79 82 LEU HG H 1.091 0.020 1 458 79 82 LEU HD1 H 0.493 0.020 1 459 79 82 LEU HD2 H 0.493 0.020 1 460 79 82 LEU N N 118.053 0.3 1 461 80 83 SER H H 8.065 0.020 1 462 80 83 SER HA H 4.036 0.020 1 463 80 83 SER HB2 H 3.592 0.020 1 464 80 83 SER HB3 H 3.592 0.020 1 465 80 83 SER N N 115.065 0.3 1 466 81 84 CYS H H 7.799 0.020 1 467 81 84 CYS HA H 4.175 0.020 1 468 81 84 CYS HB2 H 2.988 0.020 2 469 81 84 CYS HB3 H 3.298 0.020 2 470 81 84 CYS HG H 1.931 0.020 1 471 81 84 CYS N N 121.185 0.3 1 472 82 85 ILE H H 7.781 0.020 1 473 82 85 ILE HA H 4.113 0.020 1 474 82 85 ILE HB H 1.720 0.020 1 475 82 85 ILE HG12 H 1.352 0.020 1 476 82 85 ILE HG13 H 1.352 0.020 1 477 82 85 ILE HG2 H 0.800 0.020 1 478 82 85 ILE HD1 H 0.462 0.020 1 479 82 85 ILE N N 118.654 0.3 1 480 83 86 ALA H H 8.229 0.020 1 481 83 86 ALA HA H 4.175 0.020 1 482 83 86 ALA HB H 1.659 0.020 1 483 83 86 ALA N N 122.353 0.3 1 484 84 87 MET H H 7.760 0.020 1 485 84 87 MET HA H 4.128 0.020 1 486 84 87 MET HB2 H 2.221 0.020 1 487 84 87 MET HB3 H 2.221 0.020 1 488 84 87 MET HG2 H 2.355 0.020 1 489 84 87 MET HG3 H 2.355 0.020 1 490 84 87 MET N N 120.729 0.3 1 491 85 88 MET H H 7.810 0.020 1 492 85 88 MET HA H 4.159 0.020 1 493 85 88 MET HB2 H 2.081 0.020 1 494 85 88 MET HB3 H 2.081 0.020 1 495 85 88 MET HG2 H 2.321 0.020 1 496 85 88 MET HG3 H 2.321 0.020 1 497 85 88 MET N N 119.366 0.3 1 498 88 91 GLU H H 7.955 0.020 1 499 88 91 GLU HA H 4.166 0.020 1 500 88 91 GLU HB2 H 1.790 0.020 1 501 88 91 GLU HB3 H 1.790 0.020 1 502 88 91 GLU HG2 H 2.114 0.020 1 503 88 91 GLU HG3 H 2.114 0.020 1 504 88 91 GLU N N 125.295 0.3 1 505 89 92 PHE H H 6.953 0.020 1 506 89 92 PHE HA H 3.592 0.020 1 507 89 92 PHE HB2 H 2.794 0.020 1 508 89 92 PHE HB3 H 2.794 0.020 1 509 89 92 PHE N N 114.984 0.3 1 510 90 93 PHE H H 7.429 0.020 1 511 90 93 PHE HA H 4.179 0.020 1 512 90 93 PHE HB2 H 2.875 0.020 2 513 90 93 PHE HB3 H 3.274 0.020 2 514 90 93 PHE N N 121.276 0.3 1 515 91 94 GLU H H 7.306 0.020 1 516 91 94 GLU HA H 4.593 0.020 1 517 91 94 GLU HB2 H 1.878 0.020 1 518 91 94 GLU HB3 H 1.878 0.020 1 519 91 94 GLU HG2 H 2.292 0.020 1 520 91 94 GLU HG3 H 2.292 0.020 1 521 91 94 GLU N N 115.475 0.3 1 522 92 95 GLY H H 7.511 0.020 1 523 92 95 GLY HA2 H 3.898 0.020 1 524 92 95 GLY HA3 H 3.898 0.020 1 525 92 95 GLY N N 118.287 0.3 1 stop_ save_