data_27793 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of the T102R mutant of the EVH1 domain of neurofibromin's recruitment factor Spred1 ; _BMRB_accession_number 27793 _BMRB_flat_file_name bmr27793.str _Entry_type original _Submission_date 2019-02-20 _Accession_date 2019-02-20 _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 Fuehrer Sebastian . . 2 Tollinger Martin . . 3 Dunzendorfer-Matt Theresia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 125 "13C chemical shifts" 343 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27162 "NMR resonance assignments of the EVH1-domain of Neurofibromin's recruitment factor Spred1" stop_ _Original_release_date 2019-02-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Binding mode of a Legius syndrome patient derived mutant form of the EVH1 domain of Neurofibromin s recruitment factor Spred1 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fuehrer Sebastian . . 2 Tollinger Martin . . 3 Dunzendorfer-Matt Theresia . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'T102R Spred1-EVH1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'T102R Spred1-EVH1' $T102R_Spred1-EVH1 stop_ _System_molecular_weight 13550 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_T102R_Spred1-EVH1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common T102R_Spred1-EVH1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; MGSYARVRAVVMTRDDSSGG WLPLGGSGLSSVTVFKVPHQ EENGCADFFIRGERLRDKMV VLECMLKKDLIYNKVTPTFH HWKIDDKKFGLRFQSPADAR AFDRGIRRAIEDISQGCPES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 GLY 3 13 SER 4 14 TYR 5 15 ALA 6 16 ARG 7 17 VAL 8 18 ARG 9 19 ALA 10 20 VAL 11 21 VAL 12 22 MET 13 23 THR 14 24 ARG 15 25 ASP 16 26 ASP 17 27 SER 18 28 SER 19 29 GLY 20 30 GLY 21 31 TRP 22 32 LEU 23 33 PRO 24 34 LEU 25 35 GLY 26 36 GLY 27 37 SER 28 38 GLY 29 39 LEU 30 40 SER 31 41 SER 32 42 VAL 33 43 THR 34 44 VAL 35 45 PHE 36 46 LYS 37 47 VAL 38 48 PRO 39 49 HIS 40 50 GLN 41 51 GLU 42 52 GLU 43 53 ASN 44 54 GLY 45 55 CYS 46 56 ALA 47 57 ASP 48 58 PHE 49 59 PHE 50 60 ILE 51 61 ARG 52 62 GLY 53 63 GLU 54 64 ARG 55 65 LEU 56 66 ARG 57 67 ASP 58 68 LYS 59 69 MET 60 70 VAL 61 71 VAL 62 72 LEU 63 73 GLU 64 74 CYS 65 75 MET 66 76 LEU 67 77 LYS 68 78 LYS 69 79 ASP 70 80 LEU 71 81 ILE 72 82 TYR 73 83 ASN 74 84 LYS 75 85 VAL 76 86 THR 77 87 PRO 78 88 THR 79 89 PHE 80 90 HIS 81 91 HIS 82 92 TRP 83 93 LYS 84 94 ILE 85 95 ASP 86 96 ASP 87 97 LYS 88 98 LYS 89 99 PHE 90 100 GLY 91 101 LEU 92 102 ARG 93 103 PHE 94 104 GLN 95 105 SER 96 106 PRO 97 107 ALA 98 108 ASP 99 109 ALA 100 110 ARG 101 111 ALA 102 112 PHE 103 113 ASP 104 114 ARG 105 115 GLY 106 116 ILE 107 117 ARG 108 118 ARG 109 119 ALA 110 120 ILE 111 121 GLU 112 122 ASP 113 123 ILE 114 124 SER 115 125 GLN 116 126 GLY 117 127 CYS 118 128 PRO 119 129 GLU 120 130 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $T102R_Spred1-EVH1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $T102R_Spred1-EVH1 'recombinant technology' . Escherichia coli 'Escherichia coli BL21 Star (DE3)' pET21d 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 $T102R_Spred1-EVH1 0.9 mM 0.6 1.2 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 500 _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 6.0 . 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 na indirect . . . 0.251449530251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.10132911801329118 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 HNCO' '3D HNCACB' '3D CBCA(CO)NH' 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 'T102R Spred1-EVH1' _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 13 3 SER H H 8.320 0.01 1 2 13 3 SER C C 174.724 0.1 1 3 13 3 SER CA C 58.391 0.15 1 4 13 3 SER CB C 64.365 0.15 1 5 13 3 SER N N 115.578 0.05 1 6 14 4 TYR H H 9.319 0.01 1 7 14 4 TYR C C 176.394 0.1 1 8 14 4 TYR CA C 58.678 0.15 1 9 14 4 TYR CB C 38.858 0.15 1 10 14 4 TYR N N 122.864 0.05 1 11 15 5 ALA H H 7.624 0.01 1 12 15 5 ALA C C 175.483 0.1 1 13 15 5 ALA CA C 52.449 0.15 1 14 15 5 ALA CB C 22.875 0.15 1 15 15 5 ALA N N 117.431 0.05 1 16 16 6 ARG H H 8.722 0.01 1 17 16 6 ARG C C 174.963 0.1 1 18 16 6 ARG CA C 56.656 0.15 1 19 16 6 ARG CB C 32.393 0.15 1 20 16 6 ARG N N 121.984 0.05 1 21 17 7 VAL H H 9.164 0.01 1 22 17 7 VAL C C 174.363 0.1 1 23 17 7 VAL CA C 58.932 0.15 1 24 17 7 VAL CB C 36.675 0.15 1 25 17 7 VAL N N 118.945 0.05 1 26 18 8 ARG H H 8.837 0.01 1 27 18 8 ARG C C 175.634 0.1 1 28 18 8 ARG CA C 54.870 0.15 1 29 18 8 ARG CB C 31.550 0.15 1 30 18 8 ARG N N 120.977 0.05 1 31 19 9 ALA H H 9.134 0.01 1 32 19 9 ALA C C 175.002 0.1 1 33 19 9 ALA CA C 51.084 0.15 1 34 19 9 ALA CB C 24.041 0.15 1 35 19 9 ALA N N 124.564 0.05 1 36 20 10 VAL H H 8.366 0.01 1 37 20 10 VAL C C 175.903 0.1 1 38 20 10 VAL CA C 62.081 0.15 1 39 20 10 VAL CB C 33.477 0.15 1 40 20 10 VAL N N 120.578 0.05 1 41 21 11 VAL H H 8.453 0.01 1 42 21 11 VAL C C 175.365 0.1 1 43 21 11 VAL CA C 62.807 0.15 1 44 21 11 VAL CB C 31.592 0.15 1 45 21 11 VAL N N 127.726 0.05 1 46 22 12 MET H H 9.161 0.01 1 47 22 12 MET C C 175.298 0.1 1 48 22 12 MET CA C 53.313 0.15 1 49 22 12 MET CB C 36.234 0.15 1 50 22 12 MET N N 126.064 0.05 1 51 23 13 THR H H 9.553 0.01 1 52 23 13 THR C C 171.494 0.1 1 53 23 13 THR CA C 59.645 0.15 1 54 23 13 THR CB C 71.229 0.15 1 55 23 13 THR N N 114.567 0.05 1 56 24 14 ARG H H 7.492 0.01 1 57 24 14 ARG C C 175.141 0.1 1 58 24 14 ARG CA C 55.061 0.15 1 59 24 14 ARG CB C 30.763 0.15 1 60 24 14 ARG N N 125.626 0.05 1 61 25 15 ASP H H 8.482 0.01 1 62 25 15 ASP C C 176.191 0.1 1 63 25 15 ASP CA C 52.853 0.15 1 64 25 15 ASP CB C 41.940 0.15 1 65 25 15 ASP N N 125.998 0.05 1 66 26 16 ASP H H 8.673 0.01 1 67 26 16 ASP C C 177.502 0.1 1 68 26 16 ASP CA C 56.530 0.15 1 69 26 16 ASP CB C 40.969 0.15 1 70 26 16 ASP N N 124.771 0.05 1 71 27 17 SER H H 8.386 0.01 1 72 27 17 SER C C 175.314 0.1 1 73 27 17 SER CA C 60.390 0.15 1 74 27 17 SER CB C 63.012 0.15 1 75 27 17 SER N N 114.801 0.05 1 76 28 18 SER H H 7.791 0.01 1 77 28 18 SER C C 175.775 0.1 1 78 28 18 SER CA C 58.677 0.15 1 79 28 18 SER CB C 64.956 0.15 1 80 28 18 SER N N 114.569 0.05 1 81 29 19 GLY H H 8.180 0.01 1 82 29 19 GLY C C 173.916 0.1 1 83 29 19 GLY CA C 45.636 0.15 1 84 29 19 GLY N N 111.605 0.05 1 85 30 20 GLY H H 7.878 0.01 1 86 30 20 GLY C C 172.079 0.1 1 87 30 20 GLY CA C 44.307 0.15 1 88 30 20 GLY N N 107.553 0.05 1 89 31 21 TRP H H 8.360 0.01 1 90 31 21 TRP HE1 H 10.050 0.01 1 91 31 21 TRP C C 175.996 0.1 1 92 31 21 TRP CA C 56.649 0.15 1 93 31 21 TRP CB C 30.992 0.15 1 94 31 21 TRP N N 120.577 0.05 1 95 31 21 TRP NE1 N 129.538 0.05 1 96 32 22 LEU H H 9.421 0.01 1 97 32 22 LEU CA C 52.391 0.15 1 98 32 22 LEU CB C 44.409 0.15 1 99 32 22 LEU N N 124.619 0.05 1 100 33 23 PRO C C 177.367 0.1 1 101 33 23 PRO CA C 63.023 0.15 1 102 33 23 PRO CB C 31.729 0.15 1 103 34 24 LEU H H 8.791 0.01 1 104 34 24 LEU C C 177.131 0.1 1 105 34 24 LEU CA C 55.646 0.15 1 106 34 24 LEU CB C 43.112 0.15 1 107 34 24 LEU N N 128.003 0.05 1 108 35 25 GLY H H 9.069 0.01 1 109 35 25 GLY C C 174.994 0.1 1 110 35 25 GLY CA C 46.213 0.15 1 111 35 25 GLY N N 114.049 0.05 1 112 36 26 GLY H H 7.858 0.01 1 113 36 26 GLY C C 173.705 0.1 1 114 36 26 GLY CA C 44.567 0.15 1 115 36 26 GLY N N 108.834 0.05 1 116 37 27 SER H H 8.227 0.01 1 117 37 27 SER C C 174.387 0.1 1 118 37 27 SER CA C 59.106 0.15 1 119 37 27 SER CB C 63.687 0.15 1 120 37 27 SER N N 113.431 0.05 1 121 38 28 GLY H H 8.163 0.01 1 122 38 28 GLY C C 173.430 0.1 1 123 38 28 GLY CA C 44.642 0.15 1 124 38 28 GLY N N 109.222 0.05 1 125 39 29 LEU H H 8.467 0.01 1 126 39 29 LEU C C 177.406 0.1 1 127 39 29 LEU CA C 55.660 0.15 1 128 39 29 LEU CB C 40.657 0.15 1 129 39 29 LEU N N 121.476 0.05 1 130 40 30 SER H H 8.982 0.01 1 131 40 30 SER C C 172.913 0.1 1 132 40 30 SER CA C 59.026 0.15 1 133 40 30 SER CB C 66.084 0.15 1 134 40 30 SER N N 118.193 0.05 1 135 41 31 SER H H 9.153 0.01 1 136 41 31 SER C C 175.356 0.1 1 137 41 31 SER CA C 56.891 0.15 1 138 41 31 SER CB C 63.043 0.15 1 139 41 31 SER N N 117.019 0.05 1 140 42 32 VAL H H 9.789 0.01 1 141 42 32 VAL C C 174.768 0.1 1 142 42 32 VAL CA C 60.974 0.15 1 143 42 32 VAL CB C 32.855 0.15 1 144 42 32 VAL N N 132.328 0.05 1 145 43 33 THR H H 9.302 0.01 1 146 43 33 THR C C 173.632 0.1 1 147 43 33 THR CA C 59.480 0.15 1 148 43 33 THR CB C 72.711 0.15 1 149 43 33 THR N N 118.933 0.05 1 150 44 34 VAL H H 8.034 0.01 1 151 44 34 VAL C C 175.583 0.1 1 152 44 34 VAL CA C 59.939 0.15 1 153 44 34 VAL CB C 33.416 0.15 1 154 44 34 VAL N N 122.029 0.05 1 155 45 35 PHE H H 9.200 0.01 1 156 45 35 PHE C C 171.324 0.1 1 157 45 35 PHE CA C 56.543 0.15 1 158 45 35 PHE CB C 41.777 0.15 1 159 45 35 PHE N N 125.573 0.05 1 160 46 36 LYS H H 8.520 0.01 1 161 46 36 LYS C C 175.716 0.1 1 162 46 36 LYS CA C 54.060 0.15 1 163 46 36 LYS CB C 35.570 0.15 1 164 46 36 LYS N N 120.504 0.05 1 165 47 37 VAL H H 9.116 0.01 1 166 47 37 VAL CA C 59.521 0.15 1 167 47 37 VAL CB C 33.396 0.15 1 168 47 37 VAL N N 126.118 0.05 1 169 48 38 PRO C C 176.592 0.1 1 170 48 38 PRO CA C 62.788 0.15 1 171 48 38 PRO CB C 32.371 0.15 1 172 49 39 HIS H H 8.544 0.01 1 173 49 39 HIS C C 175.461 0.1 1 174 49 39 HIS CA C 55.470 0.15 1 175 49 39 HIS CB C 29.727 0.15 1 176 49 39 HIS N N 120.325 0.05 1 177 50 40 GLN H H 8.794 0.01 1 178 50 40 GLN HE21 H 7.601 0.05 2 179 50 40 GLN HE22 H 6.850 0.05 2 180 50 40 GLN C C 176.236 0.1 1 181 50 40 GLN CA C 57.501 0.15 1 182 50 40 GLN CB C 29.337 0.15 1 183 50 40 GLN CD C 180.407 0.2 1 184 50 40 GLN N N 121.811 0.05 1 185 50 40 GLN NE2 N 112.285 0.05 1 186 51 41 GLU H H 8.859 0.01 1 187 51 41 GLU C C 176.881 0.1 1 188 51 41 GLU CA C 57.137 0.15 1 189 51 41 GLU CB C 29.671 0.15 1 190 51 41 GLU N N 119.628 0.05 1 191 52 42 GLU H H 8.423 0.01 1 192 52 42 GLU C C 176.264 0.1 1 193 52 42 GLU CA C 57.270 0.15 1 194 52 42 GLU CB C 29.680 0.15 1 195 52 42 GLU N N 120.908 0.05 1 196 53 43 ASN H H 8.441 0.01 1 197 53 43 ASN HD21 H 7.666 0.05 2 198 53 43 ASN HD22 H 7.011 0.05 2 199 53 43 ASN C C 175.797 0.1 1 200 53 43 ASN CA C 53.418 0.15 1 201 53 43 ASN CB C 38.516 0.15 1 202 53 43 ASN CG C 177.444 0.2 1 203 53 43 ASN N N 117.634 0.05 1 204 53 43 ASN ND2 N 112.851 0.05 1 205 54 44 GLY H H 8.176 0.01 1 206 54 44 GLY C C 174.024 0.1 1 207 54 44 GLY CA C 45.272 0.15 1 208 54 44 GLY N N 108.075 0.05 1 209 55 45 CYS H H 8.206 0.01 1 210 55 45 CYS C C 173.760 0.1 1 211 55 45 CYS CA C 58.828 0.15 1 212 55 45 CYS CB C 28.473 0.15 1 213 55 45 CYS N N 119.301 0.05 1 214 56 46 ALA H H 8.411 0.01 1 215 56 46 ALA C C 175.025 0.1 1 216 56 46 ALA CA C 51.784 0.15 1 217 56 46 ALA CB C 22.038 0.15 1 218 56 46 ALA N N 125.753 0.05 1 219 57 47 ASP H H 7.943 0.01 1 220 57 47 ASP C C 173.919 0.1 1 221 57 47 ASP CA C 53.235 0.15 1 222 57 47 ASP CB C 44.667 0.15 1 223 57 47 ASP N N 117.985 0.05 1 224 58 48 PHE H H 8.925 0.01 1 225 58 48 PHE C C 174.505 0.1 1 226 58 48 PHE CA C 56.804 0.15 1 227 58 48 PHE CB C 42.917 0.15 1 228 58 48 PHE N N 119.466 0.05 1 229 59 49 PHE H H 8.660 0.01 1 230 59 49 PHE C C 174.691 0.1 1 231 59 49 PHE CA C 56.455 0.15 1 232 59 49 PHE CB C 44.567 0.15 1 233 59 49 PHE N N 118.181 0.05 1 234 60 50 ILE H H 8.610 0.01 1 235 60 50 ILE C C 175.154 0.1 1 236 60 50 ILE CA C 60.641 0.15 1 237 60 50 ILE CB C 40.430 0.15 1 238 60 50 ILE N N 117.532 0.05 1 239 61 51 ARG H H 9.146 0.01 1 240 61 51 ARG C C 174.838 0.1 1 241 61 51 ARG CA C 54.418 0.15 1 242 61 51 ARG CB C 36.011 0.15 1 243 61 51 ARG N N 126.828 0.05 1 244 62 52 GLY H H 9.909 0.01 1 245 62 52 GLY C C 171.599 0.1 1 246 62 52 GLY CA C 45.020 0.15 1 247 62 52 GLY N N 113.331 0.05 1 248 63 53 GLU H H 9.044 0.01 1 249 63 53 GLU C C 174.881 0.1 1 250 63 53 GLU CA C 53.785 0.15 1 251 63 53 GLU CB C 33.375 0.15 1 252 63 53 GLU N N 125.939 0.05 1 253 64 54 ARG H H 9.459 0.01 1 254 64 54 ARG C C 178.060 0.1 1 255 64 54 ARG CA C 57.840 0.15 1 256 64 54 ARG CB C 31.785 0.15 1 257 64 54 ARG N N 129.130 0.05 1 258 65 55 LEU H H 8.654 0.01 1 259 65 55 LEU C C 180.326 0.1 1 260 65 55 LEU CA C 58.044 0.15 1 261 65 55 LEU CB C 41.394 0.15 1 262 65 55 LEU N N 125.917 0.05 1 263 66 56 ARG H H 8.465 0.01 1 264 66 56 ARG C C 176.807 0.1 1 265 66 56 ARG CA C 59.073 0.15 1 266 66 56 ARG CB C 30.150 0.15 1 267 66 56 ARG N N 115.540 0.05 1 268 67 57 ASP H H 7.407 0.01 1 269 67 57 ASP C C 175.713 0.1 1 270 67 57 ASP CA C 52.565 0.15 1 271 67 57 ASP CB C 41.413 0.15 1 272 67 57 ASP N N 113.517 0.05 1 273 68 58 LYS H H 8.126 0.01 1 274 68 58 LYS C C 175.126 0.1 1 275 68 58 LYS CA C 57.926 0.15 1 276 68 58 LYS CB C 29.684 0.15 1 277 68 58 LYS N N 115.570 0.05 1 278 69 59 MET H H 7.476 0.01 1 279 69 59 MET C C 176.757 0.1 1 280 69 59 MET CA C 55.873 0.15 1 281 69 59 MET CB C 33.196 0.15 1 282 69 59 MET N N 118.526 0.05 1 283 70 60 VAL H H 8.918 0.01 1 284 70 60 VAL C C 176.442 0.1 1 285 70 60 VAL CA C 64.033 0.15 1 286 70 60 VAL CB C 30.885 0.15 1 287 70 60 VAL N N 127.896 0.05 1 288 71 61 VAL H H 8.235 0.01 1 289 71 61 VAL C C 174.362 0.1 1 290 71 61 VAL CA C 61.001 0.15 1 291 71 61 VAL CB C 33.187 0.15 1 292 71 61 VAL N N 122.468 0.05 1 293 72 62 LEU H H 7.553 0.01 1 294 72 62 LEU C C 174.336 0.1 1 295 72 62 LEU CA C 54.590 0.15 1 296 72 62 LEU CB C 46.585 0.15 1 297 72 62 LEU N N 121.388 0.05 1 298 73 63 GLU H H 8.817 0.01 1 299 73 63 GLU C C 174.541 0.1 1 300 73 63 GLU CA C 57.279 0.15 1 301 73 63 GLU CB C 32.255 0.15 1 302 73 63 GLU N N 127.740 0.05 1 303 74 64 CYS H H 9.168 0.01 1 304 74 64 CYS C C 172.303 0.1 1 305 74 64 CYS CA C 56.058 0.15 1 306 74 64 CYS CB C 31.267 0.15 1 307 74 64 CYS N N 122.205 0.05 1 308 75 65 MET H H 8.957 0.01 1 309 75 65 MET C C 175.344 0.1 1 310 75 65 MET CA C 55.721 0.15 1 311 75 65 MET CB C 33.814 0.15 1 312 75 65 MET N N 125.715 0.05 1 313 76 66 LEU H H 8.306 0.01 1 314 76 66 LEU C C 174.634 0.1 1 315 76 66 LEU CA C 55.134 0.15 1 316 76 66 LEU CB C 43.149 0.15 1 317 76 66 LEU N N 124.997 0.05 1 318 77 67 LYS H H 6.739 0.01 1 319 77 67 LYS C C 176.123 0.1 1 320 77 67 LYS CA C 54.199 0.15 1 321 77 67 LYS CB C 36.703 0.15 1 322 77 67 LYS N N 118.392 0.05 1 323 78 68 LYS H H 8.770 0.01 1 324 78 68 LYS C C 175.614 0.1 1 325 78 68 LYS CA C 58.644 0.15 1 326 78 68 LYS CB C 32.409 0.15 1 327 78 68 LYS N N 117.451 0.05 1 328 79 69 ASP H H 7.991 0.01 1 329 79 69 ASP C C 175.285 0.1 1 330 79 69 ASP CA C 53.061 0.15 1 331 79 69 ASP CB C 39.587 0.15 1 332 79 69 ASP N N 115.697 0.05 1 333 80 70 LEU H H 7.155 0.01 1 334 80 70 LEU C C 175.817 0.1 1 335 80 70 LEU CA C 56.689 0.15 1 336 80 70 LEU CB C 43.394 0.15 1 337 80 70 LEU N N 121.246 0.05 1 338 81 71 ILE H H 8.433 0.01 1 339 81 71 ILE C C 174.065 0.1 1 340 81 71 ILE CA C 60.640 0.15 1 341 81 71 ILE CB C 38.963 0.15 1 342 81 71 ILE N N 127.573 0.05 1 343 82 72 TYR H H 8.859 0.01 1 344 82 72 TYR C C 174.285 0.1 1 345 82 72 TYR CA C 57.692 0.15 1 346 82 72 TYR CB C 41.638 0.15 1 347 82 72 TYR N N 131.587 0.05 1 348 83 73 ASN H H 9.015 0.01 1 349 83 73 ASN HD21 H 6.834 0.05 2 350 83 73 ASN HD22 H 6.777 0.05 2 351 83 73 ASN C C 173.149 0.1 1 352 83 73 ASN CA C 52.645 0.15 1 353 83 73 ASN CB C 41.017 0.15 1 354 83 73 ASN CG C 176.374 0.2 1 355 83 73 ASN N N 126.417 0.05 1 356 83 73 ASN ND2 N 114.247 0.05 1 357 84 74 LYS H H 8.634 0.01 1 358 84 74 LYS C C 175.568 0.1 1 359 84 74 LYS CA C 55.874 0.15 1 360 84 74 LYS CB C 30.472 0.15 1 361 84 74 LYS N N 124.641 0.05 1 362 85 75 VAL H H 7.792 0.01 1 363 85 75 VAL C C 176.693 0.1 1 364 85 75 VAL CA C 65.487 0.15 1 365 85 75 VAL CB C 32.894 0.15 1 366 85 75 VAL N N 124.772 0.05 1 367 86 76 THR H H 8.585 0.01 1 368 86 76 THR CA C 58.897 0.15 1 369 86 76 THR CB C 69.238 0.15 1 370 86 76 THR N N 111.464 0.05 1 371 87 77 PRO C C 176.886 0.1 1 372 87 77 PRO CA C 64.689 0.15 1 373 87 77 PRO CB C 32.643 0.15 1 374 88 78 THR H H 7.815 0.01 1 375 88 78 THR C C 172.992 0.1 1 376 88 78 THR CA C 60.241 0.15 1 377 88 78 THR CB C 69.450 0.15 1 378 88 78 THR N N 99.244 0.05 1 379 89 79 PHE H H 7.877 0.01 1 380 89 79 PHE C C 173.508 0.1 1 381 89 79 PHE CA C 57.323 0.15 1 382 89 79 PHE CB C 40.849 0.15 1 383 89 79 PHE N N 124.721 0.05 1 384 90 80 HIS H H 7.909 0.01 1 385 90 80 HIS C C 173.140 0.1 1 386 90 80 HIS CA C 51.363 0.15 1 387 90 80 HIS CB C 36.416 0.15 1 388 90 80 HIS N N 126.706 0.05 1 389 91 81 HIS H H 8.668 0.01 1 390 91 81 HIS C C 172.572 0.1 1 391 91 81 HIS CA C 55.129 0.15 1 392 91 81 HIS CB C 34.924 0.15 1 393 91 81 HIS N N 115.489 0.05 1 394 92 82 TRP H H 9.409 0.01 1 395 92 82 TRP HE1 H 10.074 0.01 1 396 92 82 TRP C C 174.576 0.1 1 397 92 82 TRP CA C 56.972 0.15 1 398 92 82 TRP CB C 33.104 0.15 1 399 92 82 TRP N N 117.673 0.05 1 400 92 82 TRP NE1 N 129.538 0.05 1 401 93 83 LYS H H 8.943 0.01 1 402 93 83 LYS C C 175.868 0.1 1 403 93 83 LYS CA C 54.988 0.15 1 404 93 83 LYS CB C 36.548 0.15 1 405 93 83 LYS N N 122.144 0.05 1 406 94 84 ILE H H 8.858 0.01 1 407 94 84 ILE C C 174.989 0.1 1 408 94 84 ILE CA C 59.823 0.15 1 409 94 84 ILE CB C 40.616 0.15 1 410 94 84 ILE N N 125.980 0.05 1 411 95 85 ASP H H 9.360 0.01 1 412 95 85 ASP C C 174.760 0.1 1 413 95 85 ASP CA C 56.782 0.15 1 414 95 85 ASP CB C 39.406 0.15 1 415 95 85 ASP N N 128.129 0.05 1 416 96 86 ASP H H 8.729 0.01 1 417 96 86 ASP C C 175.628 0.1 1 418 96 86 ASP CA C 54.617 0.15 1 419 96 86 ASP CB C 40.446 0.15 1 420 96 86 ASP N N 118.389 0.05 1 421 97 87 LYS H H 8.457 0.01 1 422 97 87 LYS C C 174.913 0.1 1 423 97 87 LYS CA C 55.571 0.15 1 424 97 87 LYS CB C 34.416 0.15 1 425 97 87 LYS N N 121.738 0.05 1 426 98 88 LYS H H 7.973 0.01 1 427 98 88 LYS C C 174.956 0.1 1 428 98 88 LYS CA C 55.433 0.15 1 429 98 88 LYS CB C 34.538 0.15 1 430 98 88 LYS N N 121.107 0.05 1 431 99 89 PHE H H 8.025 0.01 1 432 99 89 PHE C C 172.769 0.1 1 433 99 89 PHE CA C 56.066 0.15 1 434 99 89 PHE CB C 43.689 0.15 1 435 99 89 PHE N N 120.168 0.05 1 436 100 90 GLY H H 8.330 0.01 1 437 100 90 GLY C C 171.002 0.1 1 438 100 90 GLY CA C 44.288 0.15 1 439 100 90 GLY N N 104.976 0.05 1 440 101 91 LEU H H 8.473 0.01 1 441 101 91 LEU C C 173.643 0.1 1 442 101 91 LEU CA C 53.045 0.15 1 443 101 91 LEU CB C 45.551 0.15 1 444 101 91 LEU N N 118.977 0.05 1 445 102 92 ARG H H 8.468 0.01 1 446 102 92 ARG C C 176.718 0.1 1 447 102 92 ARG CA C 53.785 0.15 1 448 102 92 ARG CB C 31.208 0.15 1 449 102 92 ARG N N 120.908 0.05 1 450 103 93 PHE H H 8.935 0.01 1 451 103 93 PHE C C 175.765 0.1 1 452 103 93 PHE CA C 58.100 0.15 1 453 103 93 PHE CB C 41.683 0.15 1 454 103 93 PHE N N 125.685 0.05 1 455 104 94 GLN H H 10.274 0.01 1 456 104 94 GLN HE21 H 7.523 0.05 2 457 104 94 GLN HE22 H 7.015 0.05 2 458 104 94 GLN C C 175.786 0.1 1 459 104 94 GLN CA C 57.826 0.15 1 460 104 94 GLN CB C 30.206 0.15 1 461 104 94 GLN CD C 180.113 0.2 1 462 104 94 GLN N N 118.698 0.05 1 463 104 94 GLN NE2 N 112.500 0.05 1 464 105 95 SER H H 7.476 0.01 1 465 105 95 SER CA C 55.312 0.15 1 466 105 95 SER CB C 65.055 0.15 1 467 105 95 SER N N 108.710 0.05 1 468 106 96 PRO C C 178.877 0.1 1 469 106 96 PRO CA C 64.235 0.15 1 470 106 96 PRO CB C 32.079 0.5 1 471 107 97 ALA H H 8.080 0.01 1 472 107 97 ALA C C 180.636 0.1 1 473 107 97 ALA CA C 55.515 0.15 1 474 107 97 ALA CB C 18.304 0.15 1 475 107 97 ALA N N 120.738 0.05 1 476 108 98 ASP H H 7.740 0.01 1 477 108 98 ASP C C 177.003 0.1 1 478 108 98 ASP CA C 56.976 0.15 1 479 108 98 ASP CB C 41.204 0.15 1 480 108 98 ASP N N 121.066 0.05 1 481 109 99 ALA H H 6.874 0.01 1 482 109 99 ALA C C 179.450 0.1 1 483 109 99 ALA CA C 54.102 0.15 1 484 109 99 ALA CB C 20.771 0.15 1 485 109 99 ALA N N 122.238 0.05 1 486 110 100 ARG H H 7.875 0.01 1 487 110 100 ARG C C 179.336 0.1 1 488 110 100 ARG CA C 59.155 0.15 1 489 110 100 ARG CB C 30.787 0.15 1 490 110 100 ARG N N 116.360 0.05 1 491 111 101 ALA H H 7.903 0.01 1 492 111 101 ALA C C 180.594 0.1 1 493 111 101 ALA CA C 54.962 0.15 1 494 111 101 ALA CB C 18.049 0.15 1 495 111 101 ALA N N 121.890 0.05 1 496 112 102 PHE H H 8.408 0.01 1 497 112 102 PHE C C 176.136 0.1 1 498 112 102 PHE CA C 63.112 0.15 1 499 112 102 PHE CB C 40.887 0.15 1 500 112 102 PHE N N 122.075 0.05 1 501 113 103 ASP H H 8.238 0.01 1 502 113 103 ASP C C 177.275 0.1 1 503 113 103 ASP CA C 57.039 0.15 1 504 113 103 ASP CB C 42.817 0.15 1 505 113 103 ASP N N 117.929 0.05 1 506 114 104 ARG H H 8.070 0.01 1 507 114 104 ARG C C 178.940 0.1 1 508 114 104 ARG CA C 59.546 0.15 1 509 114 104 ARG CB C 30.104 0.15 1 510 114 104 ARG N N 116.324 0.05 1 511 115 105 GLY H H 7.888 0.01 1 512 115 105 GLY C C 174.382 0.1 1 513 115 105 GLY CA C 47.562 0.15 1 514 115 105 GLY N N 107.359 0.05 1 515 116 106 ILE H H 8.146 0.01 1 516 116 106 ILE C C 177.377 0.1 1 517 116 106 ILE CA C 62.637 0.15 1 518 116 106 ILE CB C 35.230 0.15 1 519 116 106 ILE N N 122.223 0.05 1 520 117 107 ARG H H 8.069 0.01 1 521 117 107 ARG C C 179.563 0.1 1 522 117 107 ARG CA C 59.454 0.15 1 523 117 107 ARG CB C 29.525 0.15 1 524 117 107 ARG N N 117.990 0.05 1 525 118 108 ARG H H 7.935 0.01 1 526 118 108 ARG C C 177.517 0.1 1 527 118 108 ARG CA C 58.869 0.15 1 528 118 108 ARG CB C 30.458 0.15 1 529 118 108 ARG N N 119.615 0.05 1 530 119 109 ALA H H 7.724 0.01 1 531 119 109 ALA C C 178.311 0.1 1 532 119 109 ALA CA C 55.186 0.15 1 533 119 109 ALA CB C 17.666 0.15 1 534 119 109 ALA N N 122.391 0.05 1 535 120 110 ILE H H 8.069 0.01 1 536 120 110 ILE C C 179.374 0.1 1 537 120 110 ILE CA C 64.223 0.15 1 538 120 110 ILE CB C 36.908 0.15 1 539 120 110 ILE N N 115.746 0.05 1 540 121 111 GLU H H 7.924 0.01 1 541 121 111 GLU C C 178.719 0.1 1 542 121 111 GLU CA C 59.445 0.15 1 543 121 111 GLU CB C 29.135 0.15 1 544 121 111 GLU N N 121.890 0.05 1 545 122 112 ASP H H 7.917 0.01 1 546 122 112 ASP C C 179.252 0.1 1 547 122 112 ASP CA C 56.808 0.15 1 548 122 112 ASP CB C 40.066 0.15 1 549 122 112 ASP N N 120.955 0.05 1 550 123 113 ILE H H 8.098 0.01 1 551 123 113 ILE C C 178.158 0.1 1 552 123 113 ILE CA C 64.764 0.15 1 553 123 113 ILE CB C 38.217 0.15 1 554 123 113 ILE N N 122.446 0.05 1 555 124 114 SER H H 7.953 0.01 1 556 124 114 SER C C 174.969 0.1 1 557 124 114 SER CA C 60.120 0.15 1 558 124 114 SER CB C 63.328 0.15 1 559 124 114 SER N N 115.590 0.05 1 560 125 115 GLN H H 7.997 0.01 1 561 125 115 GLN HE21 H 7.537 0.05 2 562 125 115 GLN HE22 H 6.850 0.05 2 563 125 115 GLN C C 176.703 0.1 1 564 125 115 GLN CA C 56.501 0.15 1 565 125 115 GLN CB C 29.166 0.15 1 566 125 115 GLN CD C 180.219 0.2 1 567 125 115 GLN N N 120.044 0.05 1 568 125 115 GLN NE2 N 112.250 0.05 1 569 126 116 GLY H H 8.146 0.01 1 570 126 116 GLY C C 173.775 0.1 1 571 126 116 GLY CA C 45.433 0.15 1 572 126 116 GLY N N 108.493 0.05 1 573 127 117 CYS H H 8.185 0.01 1 574 127 117 CYS CA C 56.653 0.15 1 575 127 117 CYS CB C 27.628 0.15 1 576 127 117 CYS N N 119.822 0.05 1 577 128 118 PRO C C 176.915 0.1 1 578 128 118 PRO CA C 63.411 0.15 1 579 128 118 PRO CB C 32.200 0.15 1 580 129 119 GLU H H 8.539 0.01 1 581 129 119 GLU C C 175.786 0.1 1 582 129 119 GLU CA C 56.740 0.15 1 583 129 119 GLU CB C 30.351 0.15 1 584 129 119 GLU N N 121.238 0.05 1 585 130 120 SER H H 7.952 0.01 1 586 130 120 SER CA C 59.845 0.15 1 587 130 120 SER CB C 64.836 0.15 1 588 130 120 SER N N 122.052 0.05 1 stop_ save_