data_27533 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NBPF-15 HLS2-domain ; _BMRB_accession_number 27533 _BMRB_flat_file_name bmr27533.str _Entry_type original _Submission_date 2018-07-05 _Accession_date 2018-07-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignment of Human Lineage Specific-2 (HLS-2) domain residues 401-487 (12-99 in our table)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Issaian Aaron V. . 2 Hansen Kirk C. . 3 Sikela James . . 4 Vogeli Beat . . 5 Henen Morkos A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "13C chemical shifts" 229 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-23 update BMRB 'update entry citation' 2019-07-02 original author 'original release' stop_ _Original_release_date 2018-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR backbone assignment reveals interaction-free tumbling of human lineage-specific Olduvai protein domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31264103 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Issaian Aaron . . 2 Schmitt Lauren . . 3 Born Alexandra . . 4 Nichols Parker J. . 5 Sikela James . . 6 Hansen Kirk . . 7 Vogeli Beat . . 8 Henen Morkos A. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 339 _Page_last 343 _Year 2019 _Details . loop_ _Keyword 'Brain Evolution' HLS 'NBPF 15' Olduvai stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HLS2 Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HLS2 $HLS-2 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'The Olduvai Triplet contains three human lineage-specific Olduvai domains, HLS1, HLS2, and HLS3.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HLS-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HLS-2 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Believed to have a role in Human brain evolution.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; SAAAASSASLEIDMDEIEKY QEVEEDQDPSCPRLSRELLD EKEPEVLQDSLDRCYSTPSD YLELPDLGQPYSSAVYSLEE QYLGLALDVDRIKKDQEELE HHHHHH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 ALA 4 ALA 5 ALA 6 SER 7 SER 8 ALA 9 SER 10 LEU 11 GLU 12 ILE 13 ASP 14 MET 15 ASP 16 GLU 17 ILE 18 GLU 19 LYS 20 TYR 21 GLN 22 GLU 23 VAL 24 GLU 25 GLU 26 ASP 27 GLN 28 ASP 29 PRO 30 SER 31 CYS 32 PRO 33 ARG 34 LEU 35 SER 36 ARG 37 GLU 38 LEU 39 LEU 40 ASP 41 GLU 42 LYS 43 GLU 44 PRO 45 GLU 46 VAL 47 LEU 48 GLN 49 ASP 50 SER 51 LEU 52 ASP 53 ARG 54 CYS 55 TYR 56 SER 57 THR 58 PRO 59 SER 60 ASP 61 TYR 62 LEU 63 GLU 64 LEU 65 PRO 66 ASP 67 LEU 68 GLY 69 GLN 70 PRO 71 TYR 72 SER 73 SER 74 ALA 75 VAL 76 TYR 77 SER 78 LEU 79 GLU 80 GLU 81 GLN 82 TYR 83 LEU 84 GLY 85 LEU 86 ALA 87 LEU 88 ASP 89 VAL 90 ASP 91 ARG 92 ILE 93 LYS 94 LYS 95 ASP 96 GLN 97 GLU 98 GLU 99 LEU 100 GLU 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS 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 _Gene_mnemonic $HLS-2 Human 9606 Eukaryota Metazoa Homo sapiens NBPF 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 $HLS-2 'recombinant technology' . Escherichia coli BL21 pET-21 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 $HLS-2 320 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 5 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 'peak picking' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details 'Cold Probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Cold Probe' 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _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 pH 6.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Backbone assignment of 1H, 13C and 15N.' 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 na C 13 'methyl carbon' ppm 0 external direct . . . 1.0 TMS H 1 protons ppm 0 external direct . . . 1.0 na N 15 nitrogen ppm 0 external direct . . . 1.0 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 HNCACB' '3D HNCO' '3D HCACO' '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 HLS2 _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 8 8 ALA H H 8.304 0.005 1 2 8 8 ALA C C 179.664 0.000 1 3 8 8 ALA CA C 52.740 0.000 1 4 8 8 ALA CB C 19.195 0.000 1 5 8 8 ALA N N 125.871 0.037 1 6 9 9 SER H H 8.229 0.006 1 7 9 9 SER C C 176.342 0.000 1 8 9 9 SER CA C 58.250 0.000 1 9 9 9 SER CB C 63.710 0.000 1 10 9 9 SER N N 114.825 0.040 1 11 10 10 LEU H H 8.223 0.006 1 12 10 10 LEU C C 179.132 0.000 1 13 10 10 LEU CA C 55.229 0.000 1 14 10 10 LEU CB C 42.395 0.000 1 15 10 10 LEU N N 123.988 0.024 1 16 11 11 GLU H H 8.333 0.003 1 17 11 11 GLU C C 178.080 0.003 1 18 11 11 GLU CA C 56.450 0.000 1 19 11 11 GLU CB C 30.090 0.000 1 20 11 11 GLU N N 121.648 0.063 1 21 12 12 ILE H H 8.025 0.005 1 22 12 12 ILE C C 177.437 0.000 1 23 12 12 ILE CA C 60.969 0.000 1 24 12 12 ILE CB C 39.364 0.000 1 25 12 12 ILE N N 121.210 0.000 1 26 13 13 ASP H H 8.420 0.005 1 27 13 13 ASP C C 178.212 0.000 1 28 13 13 ASP CA C 54.143 0.000 1 29 13 13 ASP CB C 41.158 0.000 1 30 13 13 ASP N N 124.554 0.004 1 31 14 14 MET H H 8.395 0.006 1 32 14 14 MET C C 178.206 0.000 1 33 14 14 MET CA C 55.779 0.000 1 34 14 14 MET CB C 32.804 0.000 1 35 14 14 MET N N 121.810 0.051 1 36 15 15 ASP H H 8.430 0.014 1 37 15 15 ASP C C 178.375 0.000 1 38 15 15 ASP CA C 54.982 0.000 1 39 15 15 ASP CB C 41.140 0.000 1 40 15 15 ASP N N 120.969 0.008 1 41 16 16 GLU H H 8.207 0.003 1 42 16 16 GLU C C 178.565 0.000 1 43 16 16 GLU CA C 56.820 0.000 1 44 16 16 GLU CB C 30.126 0.000 1 45 16 16 GLU N N 120.641 0.024 1 46 17 17 ILE H H 7.975 0.004 1 47 17 17 ILE C C 178.532 0.000 1 48 17 17 ILE CA C 61.752 0.000 1 49 17 17 ILE CB C 38.564 0.000 1 50 17 17 ILE N N 120.974 0.016 1 51 18 18 GLU H H 8.409 0.004 1 52 18 18 GLU C C 178.351 0.000 1 53 18 18 GLU CA C 56.998 0.000 1 54 18 18 GLU CB C 29.997 0.000 1 55 18 18 GLU N N 123.821 0.001 1 56 19 19 LYS H H 8.121 0.006 1 57 19 19 LYS C C 178.211 0.000 1 58 19 19 LYS CA C 56.493 0.000 1 59 19 19 LYS CB C 33.064 0.000 1 60 19 19 LYS N N 121.812 0.043 1 61 20 20 TYR H H 8.155 0.006 1 62 20 20 TYR C C 177.420 0.000 1 63 20 20 TYR CA C 57.964 0.000 1 64 20 20 TYR CB C 38.584 0.000 1 65 20 20 TYR N N 121.266 0.000 1 66 21 21 GLN H H 8.104 0.003 1 67 21 21 GLN C C 177.077 0.000 1 68 21 21 GLN CA C 55.439 0.000 1 69 21 21 GLN CB C 29.838 0.000 1 70 21 21 GLN N N 122.491 0.001 1 71 22 22 GLU H H 8.394 0.005 1 72 22 22 GLU C C 178.197 0.000 1 73 22 22 GLU CA C 56.581 0.000 1 74 22 22 GLU CB C 30.286 0.000 1 75 22 22 GLU N N 122.980 0.001 1 76 23 23 VAL H H 8.224 0.007 1 77 23 23 VAL C C 177.908 0.000 1 78 23 23 VAL CA C 62.041 0.000 1 79 23 23 VAL CB C 33.091 0.000 1 80 23 23 VAL N N 121.367 0.015 1 81 24 24 GLU H H 8.534 0.006 1 82 24 24 GLU C C 178.335 0.000 1 83 24 24 GLU CA C 56.390 0.000 1 84 24 24 GLU CB C 30.388 0.000 1 85 24 24 GLU N N 125.432 0.031 1 86 25 25 GLU H H 8.518 0.006 1 87 25 25 GLU C C 178.064 0.000 1 88 25 25 GLU CA C 56.599 0.000 1 89 25 25 GLU CB C 30.625 0.000 1 90 25 25 GLU N N 122.591 0.001 1 91 28 28 ASP H H 8.478 0.006 1 92 28 28 ASP C C 177.034 0.000 1 93 28 28 ASP CA C 51.998 0.000 1 94 28 28 ASP CB C 41.533 0.000 1 95 28 28 ASP N N 123.232 0.066 1 96 30 30 SER H H 8.561 0.003 1 97 30 30 SER C C 176.144 0.000 1 98 30 30 SER CA C 59.004 0.000 1 99 30 30 SER CB C 63.707 0.000 1 100 30 30 SER N N 115.246 0.016 1 101 31 31 CYS H H 8.009 0.003 1 102 31 31 CYS C C 174.376 0.000 1 103 31 31 CYS CA C 56.623 0.000 1 104 31 31 CYS CB C 27.551 0.000 1 105 31 31 CYS N N 122.190 0.000 1 106 33 33 ARG H H 8.443 0.005 1 107 33 33 ARG C C 178.280 0.000 1 108 33 33 ARG CA C 56.248 0.000 1 109 33 33 ARG CB C 30.758 0.000 1 110 33 33 ARG N N 121.445 0.042 1 111 34 34 LEU H H 8.304 0.006 1 112 34 34 LEU C C 179.192 0.000 1 113 34 34 LEU CA C 55.091 0.000 1 114 34 34 LEU CB C 42.444 0.000 1 115 34 34 LEU N N 123.410 0.013 1 116 35 35 SER H H 8.276 0.005 1 117 35 35 SER C C 176.620 0.000 1 118 35 35 SER CA C 58.254 0.000 1 119 35 35 SER CB C 63.724 0.000 1 120 35 35 SER N N 116.703 0.007 1 121 36 36 ARG H H 8.411 0.006 1 122 36 36 ARG C C 178.236 0.000 1 123 36 36 ARG CA C 56.588 0.000 1 124 36 36 ARG CB C 30.625 0.000 1 125 36 36 ARG N N 123.013 0.038 1 126 38 38 LEU H H 8.176 0.005 1 127 38 38 LEU C C 179.160 0.000 1 128 38 38 LEU CA C 55.218 0.000 1 129 38 38 LEU CB C 42.112 0.000 1 130 38 38 LEU N N 122.524 0.001 1 131 39 39 LEU H H 8.131 0.004 1 132 39 39 LEU C C 178.921 0.000 1 133 39 39 LEU CA C 55.171 0.000 1 134 39 39 LEU CB C 42.369 0.000 1 135 39 39 LEU N N 122.629 0.001 1 136 41 41 GLU H H 8.254 0.002 1 137 41 41 GLU C C 178.073 0.000 1 138 41 41 GLU CA C 56.433 0.000 1 139 41 41 GLU CB C 30.336 0.000 1 140 41 41 GLU N N 121.125 0.038 1 141 42 42 LYS H H 8.277 0.005 1 142 42 42 LYS C C 178.231 0.000 1 143 42 42 LYS CA C 56.043 0.000 1 144 42 42 LYS CB C 33.121 0.000 1 145 42 42 LYS N N 122.404 0.029 1 146 43 43 GLU H H 8.488 0.007 1 147 43 43 GLU C C 176.386 0.000 1 148 43 43 GLU CA C 54.644 0.000 1 149 43 43 GLU CB C 29.537 0.000 1 150 43 43 GLU N N 123.890 0.002 1 151 45 45 GLU H H 8.518 0.005 1 152 45 45 GLU C C 178.334 0.000 1 153 45 45 GLU CA C 56.602 0.000 1 154 45 45 GLU CB C 30.360 0.000 1 155 45 45 GLU N N 121.533 0.018 1 156 46 46 VAL H H 8.229 0.007 1 157 46 46 VAL C C 177.880 0.000 1 158 46 46 VAL CA C 62.267 0.000 1 159 46 46 VAL CB C 32.799 0.000 1 160 46 46 VAL N N 122.136 0.005 1 161 47 47 LEU H H 8.389 0.007 1 162 47 47 LEU C C 179.226 0.000 1 163 47 47 LEU CA C 54.992 0.000 1 164 47 47 LEU CB C 42.181 0.000 1 165 47 47 LEU N N 126.720 0.007 1 166 48 48 GLN H H 8.446 0.006 1 167 48 48 GLN C C 177.648 0.000 1 168 48 48 GLN CA C 56.064 0.000 1 169 48 48 GLN CB C 29.513 0.000 1 170 48 48 GLN N N 121.673 0.039 1 171 49 49 ASP H H 8.397 0.005 1 172 49 49 ASP C C 178.234 0.000 1 173 49 49 ASP CA C 54.651 0.000 1 174 49 49 ASP CB C 41.280 0.000 1 175 49 49 ASP N N 121.523 0.001 1 176 50 50 SER H H 8.231 0.004 1 177 50 50 SER C C 176.777 0.000 1 178 50 50 SER CA C 58.533 0.000 1 179 50 50 SER CB C 63.701 0.000 1 180 50 50 SER N N 115.757 0.005 1 181 51 51 LEU H H 8.282 0.004 1 182 51 51 LEU C C 179.215 0.000 1 183 51 51 LEU CA C 55.609 0.000 1 184 51 51 LEU CB C 42.111 0.000 1 185 51 51 LEU N N 123.792 0.001 1 186 52 52 ASP H H 8.269 0.003 1 187 52 52 ASP C C 178.212 0.000 1 188 52 52 ASP CA C 54.621 0.000 1 189 52 52 ASP CB C 41.007 0.000 1 190 52 52 ASP N N 120.505 0.045 1 191 53 53 ARG H H 8.106 0.006 1 192 53 53 ARG C C 177.965 0.000 1 193 53 53 ARG CA C 56.094 0.000 1 194 53 53 ARG CB C 30.627 0.000 1 195 53 53 ARG N N 120.956 0.002 1 196 54 54 CYS H H 8.306 0.006 1 197 54 54 CYS C C 176.264 0.000 1 198 54 54 CYS CA C 58.738 0.000 1 199 54 54 CYS CB C 27.850 0.000 1 200 54 54 CYS N N 119.789 0.020 1 201 55 55 TYR H H 8.246 0.007 1 202 55 55 TYR C C 177.495 0.000 1 203 55 55 TYR CA C 57.955 0.000 1 204 55 55 TYR CB C 38.842 0.000 1 205 55 55 TYR N N 122.588 0.015 1 206 56 56 SER H H 8.195 0.003 1 207 56 56 SER C C 175.747 0.000 1 208 56 56 SER CA C 57.966 0.000 1 209 56 56 SER CB C 64.049 0.000 1 210 56 56 SER N N 117.478 0.029 1 211 57 57 THR H H 8.245 0.005 1 212 57 57 THR C C 174.867 0.000 1 213 57 57 THR CA C 59.801 0.000 1 214 57 57 THR CB C 69.738 0.000 1 215 57 57 THR N N 118.218 0.011 1 216 59 59 SER H H 8.390 0.006 1 217 59 59 SER C C 176.377 0.000 1 218 59 59 SER CA C 58.805 0.000 1 219 59 59 SER CB C 63.590 0.000 1 220 59 59 SER N N 115.595 0.002 1 221 60 60 ASP H H 8.267 0.004 1 222 60 60 ASP C C 177.821 0.000 1 223 60 60 ASP CA C 54.663 0.000 1 224 60 60 ASP CB C 41.004 0.000 1 225 60 60 ASP N N 121.757 0.000 1 226 61 61 TYR H H 7.931 0.004 1 227 61 61 TYR C C 177.237 0.000 1 228 61 61 TYR CA C 57.966 0.000 1 229 61 61 TYR CB C 38.591 0.000 1 230 61 61 TYR N N 119.509 0.000 1 231 62 62 LEU H H 7.896 0.004 1 232 62 62 LEU C C 178.374 0.000 1 233 62 62 LEU CA C 54.967 0.000 1 234 62 62 LEU CB C 42.655 0.000 1 235 62 62 LEU N N 123.921 0.052 1 236 63 63 GLU H H 8.175 0.004 1 237 63 63 GLU C C 177.706 0.000 1 238 63 63 GLU CA C 56.043 0.000 1 239 63 63 GLU CB C 30.331 0.000 1 240 63 63 GLU N N 121.594 0.049 1 241 64 64 LEU H H 8.200 0.006 1 242 64 64 LEU C C 177.118 0.000 1 243 64 64 LEU CA C 52.987 0.000 1 244 64 64 LEU CB C 41.811 0.000 1 245 64 64 LEU N N 124.788 0.000 1 246 66 66 ASP H H 8.372 0.006 1 247 66 66 ASP C C 178.315 0.002 1 248 66 66 ASP CA C 54.147 0.000 1 249 66 66 ASP CB C 41.030 0.000 1 250 66 66 ASP N N 119.799 0.092 1 251 67 67 LEU H H 8.268 0.008 1 252 67 67 LEU C C 179.903 0.000 1 253 67 67 LEU CA C 55.267 0.000 1 254 67 67 LEU CB C 42.079 0.000 1 255 67 67 LEU N N 123.324 0.003 1 256 68 68 GLY H H 8.470 0.005 1 257 68 68 GLY C C 175.745 0.000 1 258 68 68 GLY CA C 45.297 0.000 1 259 68 68 GLY N N 108.914 0.033 1 260 69 69 GLN H H 8.075 0.005 1 261 69 69 GLN C C 175.974 0.000 1 262 69 69 GLN CA C 53.580 0.000 1 263 69 69 GLN CB C 28.979 0.000 1 264 69 69 GLN N N 120.283 0.001 1 265 71 71 TYR H H 8.184 0.007 1 266 71 71 TYR C C 177.732 0.000 1 267 71 71 TYR CA C 57.963 0.004 1 268 71 71 TYR CB C 38.608 0.012 1 269 71 71 TYR N N 119.841 0.072 1 270 72 72 SER H H 8.093 0.003 1 271 72 72 SER C C 176.200 0.000 1 272 72 72 SER CA C 57.988 0.000 1 273 72 72 SER CB C 63.988 0.000 1 274 72 72 SER N N 117.272 0.002 1 275 73 73 SER H H 8.301 0.001 1 276 73 73 SER C C 176.118 0.000 1 277 73 73 SER CA C 58.442 0.000 1 278 73 73 SER CB C 63.806 0.000 1 279 73 73 SER N N 117.849 0.000 1 280 74 74 ALA H H 8.231 0.004 1 281 74 74 ALA C C 179.362 0.000 1 282 74 74 ALA CA C 52.766 0.000 1 283 74 74 ALA CB C 19.252 0.000 1 284 74 74 ALA N N 125.820 0.007 1 285 75 75 VAL H H 7.904 0.006 1 286 75 75 VAL C C 177.684 0.000 1 287 75 75 VAL CA C 62.374 0.000 1 288 75 75 VAL CB C 32.792 0.000 1 289 75 75 VAL N N 118.376 0.011 1 290 76 76 TYR H H 8.101 0.007 1 291 76 76 TYR C C 177.605 0.000 1 292 76 76 TYR CA C 57.681 0.000 1 293 76 76 TYR CB C 39.078 0.000 1 294 76 76 TYR N N 123.223 0.052 1 295 77 77 SER H H 8.268 0.006 1 296 77 77 SER C C 176.377 0.000 1 297 77 77 SER CA C 57.873 0.000 1 298 77 77 SER CB C 63.990 0.000 1 299 77 77 SER N N 117.641 0.049 1 300 78 78 LEU H H 8.332 0.007 1 301 78 78 LEU C C 179.700 0.000 1 302 78 78 LEU CA C 55.984 0.000 1 303 78 78 LEU CB C 42.182 0.000 1 304 78 78 LEU N N 124.407 0.002 1 305 79 79 GLU H H 8.399 0.003 1 306 79 79 GLU C C 179.088 0.000 1 307 79 79 GLU CA C 57.676 0.000 1 308 79 79 GLU CB C 30.056 0.000 1 309 79 79 GLU N N 120.184 0.032 1 310 81 81 GLN H H 8.241 0.005 1 311 81 81 GLN C C 178.145 0.000 1 312 81 81 GLN CA C 56.645 0.000 1 313 81 81 GLN CB C 29.212 0.000 1 314 81 81 GLN N N 119.877 0.017 1 315 82 82 TYR H H 8.164 0.005 1 316 82 82 TYR C C 178.085 0.000 1 317 82 82 TYR CA C 58.188 0.000 1 318 82 82 TYR CB C 38.292 0.000 1 319 82 82 TYR N N 120.357 0.009 1 320 83 83 LEU H H 8.045 0.004 1 321 83 83 LEU C C 179.716 0.000 1 322 83 83 LEU CA C 55.574 0.000 1 323 83 83 LEU CB C 42.235 0.000 1 324 83 83 LEU N N 123.178 0.000 1 325 84 84 GLY H H 7.892 0.001 1 326 84 84 GLY C C 176.024 0.000 1 327 84 84 GLY CA C 45.582 0.000 1 328 84 84 GLY N N 108.171 0.034 1 329 85 85 LEU H H 7.906 0.004 1 330 85 85 LEU C C 178.957 0.000 1 331 85 85 LEU CA C 55.208 0.000 1 332 85 85 LEU CB C 42.539 0.000 1 333 85 85 LEU N N 121.191 0.001 1 334 86 86 ALA H H 8.226 0.000 1 335 86 86 ALA C C 179.362 0.000 1 336 86 86 ALA CA C 52.498 0.000 1 337 86 86 ALA CB C 18.908 0.000 1 338 86 86 ALA N N 124.328 0.000 1 339 87 87 LEU H H 8.107 0.005 1 340 87 87 LEU C C 179.036 0.000 1 341 87 87 LEU CA C 55.176 0.000 1 342 87 87 LEU CB C 42.619 0.000 1 343 87 87 LEU N N 120.873 0.055 1 344 88 88 ASP H H 8.312 0.004 1 345 88 88 ASP C C 178.584 0.000 1 346 88 88 ASP CA C 54.160 0.000 1 347 88 88 ASP CB C 40.955 0.000 1 348 88 88 ASP N N 121.314 0.000 1 349 89 89 VAL H H 7.988 0.005 1 350 89 89 VAL C C 178.291 0.000 1 351 89 89 VAL CA C 63.440 0.000 1 352 89 89 VAL CB C 32.354 0.000 1 353 89 89 VAL N N 119.480 0.001 1 354 90 90 ASP H H 8.294 0.002 1 355 90 90 ASP C C 178.646 0.000 1 356 90 90 ASP CA C 55.234 0.011 1 357 90 90 ASP CB C 41.004 0.004 1 358 90 90 ASP N N 121.822 0.084 1 359 92 92 ILE H H 7.971 0.004 1 360 92 92 ILE C C 178.614 0.000 1 361 92 92 ILE CA C 62.076 0.000 1 362 92 92 ILE CB C 38.293 0.000 1 363 92 92 ILE N N 120.668 0.002 1 364 93 93 LYS H H 8.213 0.002 1 365 93 93 LYS C C 178.998 0.000 1 366 93 93 LYS CA C 57.128 0.000 1 367 93 93 LYS CB C 32.812 0.000 1 368 93 93 LYS N N 124.321 0.002 1 369 95 95 ASP H H 8.437 0.004 1 370 95 95 ASP C C 178.301 0.000 1 371 95 95 ASP CA C 54.977 0.000 1 372 95 95 ASP CB C 41.201 0.000 1 373 95 95 ASP N N 121.183 0.006 1 374 97 97 GLU H H 8.158 0.014 1 375 97 97 GLU C C 181.067 0.000 1 376 97 97 GLU CA C 57.248 0.000 1 377 97 97 GLU CB C 30.351 0.000 1 378 97 97 GLU N N 125.498 0.006 1 379 99 99 LEU H H 8.071 0.002 1 380 99 99 LEU C C 179.720 0.000 1 381 99 99 LEU CA C 55.765 0.000 1 382 99 99 LEU CB C 42.393 0.000 1 383 99 99 LEU N N 122.117 0.003 1 stop_ save_