data_19769 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shifts of the designed protein Z-L2LBT variant A ; _BMRB_accession_number 19769 _BMRB_flat_file_name bmr19769.str _Entry_type original _Submission_date 2014-02-05 _Accession_date 2014-02-05 _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 Subedi Ganesh P. . 2 Barb Adam W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 61 "13C chemical shifts" 161 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-29 original BMRB . stop_ _Original_release_date 2015-12-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An encodable lanthanide binding tag with reduced size and flexibility for measuring residual dipolar couplings and pseudocontact shifts in large proteins ; _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 Subedi Ganesh P. . 2 Barb Adam W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _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 'Z-L2LBT variant A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Z-L2LBT variant A' $Z-L2LBT_variant_A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Z-L2LBT_variant_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Z-L2LBT_variant_A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MGSSHHHHHHSSGVDNKFNK EQQNAFYEILHLPNLNEEQR NAFIQSLKDYIDTNNDGAYE GDELQSADLLAEAKKLNDAQ APK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 SER 4 4 SER 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 HIS 10 10 HIS 11 11 SER 12 12 SER 13 13 GLY 14 14 VAL 15 15 ASP 16 16 ASN 17 17 LYS 18 18 PHE 19 19 ASN 20 20 LYS 21 21 GLU 22 22 GLN 23 23 GLN 24 24 ASN 25 25 ALA 26 26 PHE 27 27 TYR 28 28 GLU 29 29 ILE 30 30 LEU 31 31 HIS 32 32 LEU 33 33 PRO 34 34 ASN 35 35 LEU 36 36 ASN 37 37 GLU 38 38 GLU 39 39 GLN 40 40 ARG 41 41 ASN 42 42 ALA 43 43 PHE 44 44 ILE 45 45 GLN 46 46 SER 47 47 LEU 48 48 LYS 49 49 ASP 50 50 TYR 51 51 ILE 52 52 ASP 53 53 THR 54 54 ASN 55 55 ASN 56 56 ASP 57 57 GLY 58 58 ALA 59 59 TYR 60 60 GLU 61 61 GLY 62 62 ASP 63 63 GLU 64 64 LEU 65 65 GLN 66 66 SER 67 67 ALA 68 68 ASP 69 69 LEU 70 70 LEU 71 71 ALA 72 72 GLU 73 73 ALA 74 74 LYS 75 75 LYS 76 76 LEU 77 77 ASN 78 78 ASP 79 79 ALA 80 80 GLN 81 81 ALA 82 82 PRO 83 83 LYS 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 $Z-L2LBT_variant_A . . . . . . 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 $Z-L2LBT_variant_A 'recombinant technology' . Escherichia coli . pET29 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 $Z-L2LBT_variant_A 150 uM '[U-98% 13C; U-98% 15N]' '3-(N-morpholino)propanesulfonic acid (MOPS)' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' '4,4-dimethyl-4-silapentane-1-sulfonic acid (DSS)' 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 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 Varian _Model VXRS _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 0.1 . M pH 8.0 . pH pressure 1 . atm temperature 283.15 . 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 carbon' ppm 0.7 internal indirect . . . 0.251449530 DSS H 1 'methyl carbon' ppm 0.7 internal direct . . . 1 DSS N 15 'methyl carbon' ppm 0.7 internal 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 HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' 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 'Z-L2LBT variant A' _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 13 GLY H H 8.47 0.01 1 2 13 13 GLY C C 174.246 0.1 1 3 13 13 GLY CA C 45.339 0.1 1 4 13 13 GLY N N 110.814 0.02 1 5 14 14 VAL H H 7.968 0.01 1 6 14 14 VAL C C 175.67 0.1 1 7 14 14 VAL CA C 62.404 0.1 1 8 14 14 VAL CB C 32.644 0.1 1 9 14 14 VAL N N 119.061 0.02 1 10 15 15 ASP H H 8.271 0.01 1 11 15 15 ASP C C 176.07 0.1 1 12 15 15 ASP CA C 54.066 0.1 1 13 15 15 ASP CB C 41.028 0.1 1 14 15 15 ASP N N 123.099 0.02 1 15 16 16 ASN H H 8.219 0.01 1 16 16 16 ASN C C 175.078 0.1 1 17 16 16 ASN CA C 53.754 0.1 1 18 16 16 ASN CB C 38.64 0.1 1 19 16 16 ASN N N 120.06 0.02 1 20 17 17 LYS H H 8.305 0.01 1 21 17 17 LYS C C 176.601 0.1 1 22 17 17 LYS CA C 56.385 0.1 1 23 17 17 LYS CB C 32.107 0.1 1 24 17 17 LYS N N 120.195 0.02 5 25 18 18 PHE H H 8.058 0.01 1 26 18 18 PHE N N 120.418 0.02 1 27 19 19 ASN H H 8.81 0.01 1 28 19 19 ASN C C 175.6 0.1 1 29 19 19 ASN CA C 52.169 0.1 1 30 19 19 ASN CB C 38.368 0.1 1 31 19 19 ASN N N 121.043 0.02 1 32 20 20 LYS H H 8.493 0.01 1 33 20 20 LYS C C 178.103 0.1 1 34 20 20 LYS CA C 59.824 0.1 1 35 20 20 LYS CB C 32.257 0.1 1 36 20 20 LYS N N 119.3 0.02 1 37 21 21 GLU H H 8.272 0.01 5 38 21 21 GLU C C 180 0.1 1 39 21 21 GLU CA C 59.852 0.1 5 40 21 21 GLU CB C 28.942 0.1 1 41 21 21 GLU N N 119.957 0.02 5 42 22 22 GLN H H 8.696 0.01 1 43 22 22 GLN C C 177.51 0.1 1 44 22 22 GLN CA C 58.688 0.1 1 45 22 22 GLN CB C 29.215 0.1 1 46 22 22 GLN N N 120.588 0.02 1 47 23 23 GLN H H 8.684 0.01 1 48 23 23 GLN C C 178.133 0.1 1 49 23 23 GLN CA C 58.897 0.1 1 50 23 23 GLN CB C 28.884 0.1 1 51 23 23 GLN N N 118.609 0.02 1 52 24 24 ASN H H 8.26 0.01 1 53 24 24 ASN C C 177.397 0.1 1 54 24 24 ASN CA C 56.186 0.1 1 55 24 24 ASN CB C 38.262 0.1 1 56 24 24 ASN N N 117.761 0.02 1 57 25 25 ALA H H 7.894 0.01 1 58 25 25 ALA C C 175.646 0.1 1 59 25 25 ALA CA C 55.321 0.1 1 60 25 25 ALA CB C 18.193 0.1 1 61 25 25 ALA N N 122.599 0.02 1 62 26 26 PHE H H 8.457 0.01 1 63 26 26 PHE N N 118.45 0.02 1 64 27 27 TYR C C 178.677 0.1 1 65 28 28 GLU H H 8.194 0.01 1 66 28 28 GLU C C 180.206 0.1 1 67 28 28 GLU CA C 60.161 0.1 1 68 28 28 GLU CB C 29.704 0.1 1 69 28 28 GLU N N 118.831 0.02 1 70 29 29 ILE H H 8.41 0.01 1 71 29 29 ILE C C 178.171 0.1 1 72 29 29 ILE CA C 64.79 0.1 1 73 29 29 ILE CB C 37.961 0.1 1 74 29 29 ILE N N 119.762 0.02 1 75 30 30 LEU H H 8.017 0.01 1 76 30 30 LEU N N 118.296 0.02 1 77 31 31 HIS H H 7.192 0.01 1 78 31 31 HIS C C 174.669 0.1 1 79 31 31 HIS CA C 56.08 0.1 1 80 31 31 HIS CB C 29.436 0.1 1 81 31 31 HIS N N 112.415 0.02 1 82 32 32 LEU H H 7.167 0.01 1 83 32 32 LEU N N 124.144 0.02 1 84 33 33 PRO C C 178.029 0.1 1 85 33 33 PRO CA C 64.973 0.1 1 86 33 33 PRO CB C 32.516 0.1 1 87 34 34 ASN H H 8.935 0.01 1 88 34 34 ASN C C 176.373 0.1 1 89 34 34 ASN CA C 52.644 0.1 1 90 34 34 ASN CB C 38.798 0.1 1 91 34 34 ASN N N 113.794 0.02 1 92 35 35 LEU H H 6.551 0.01 1 93 35 35 LEU N N 117.866 0.02 1 94 36 36 ASN H H 8.582 0.01 1 95 36 36 ASN C C 175.671 0.1 1 96 36 36 ASN CA C 51.236 0.1 1 97 36 36 ASN CB C 38.747 0.1 1 98 36 36 ASN N N 119.463 0.02 1 99 37 37 GLU H H 8.634 0.01 1 100 37 37 GLU C C 178.103 0.1 1 101 37 37 GLU CA C 59.794 0.1 1 102 37 37 GLU CB C 29.593 0.1 1 103 37 37 GLU N N 118.357 0.02 1 104 38 38 GLU H H 8.273 0.01 5 105 38 38 GLU C C 178.103 0.1 1 106 38 38 GLU CA C 59.852 0.1 5 107 38 38 GLU CB C 29.035 0.1 1 108 38 38 GLU N N 119.969 0.02 5 109 39 39 GLN H H 8.628 0.01 1 110 39 39 GLN C C 178.664 0.1 1 111 39 39 GLN CA C 57.968 0.1 1 112 39 39 GLN CB C 28.983 0.1 1 113 39 39 GLN N N 120.14 0.02 1 114 40 40 ARG H H 8.599 0.01 1 115 40 40 ARG C C 177.893 0.1 1 116 40 40 ARG CA C 60.71 0.1 1 117 40 40 ARG CB C 30.558 0.1 1 118 40 40 ARG N N 118.845 0.02 1 119 41 41 ASN H H 8.455 0.01 1 120 41 41 ASN C C 177.584 0.1 1 121 41 41 ASN CA C 56.095 0.1 1 122 41 41 ASN CB C 37.889 0.1 1 123 41 41 ASN N N 115.395 0.02 1 124 42 42 ALA H H 7.95 0.01 1 125 42 42 ALA C C 181.05 0.1 1 126 42 42 ALA CA C 55.27 0.1 1 127 42 42 ALA CB C 17.77 0.1 1 128 42 42 ALA N N 123.155 0.02 1 129 43 43 PHE H H 7.993 0.01 1 130 43 43 PHE N N 117.264 0.02 1 131 44 44 ILE H H 8.033 0.01 1 132 44 44 ILE C C 178.21 0.1 1 133 44 44 ILE CA C 62.078 0.1 1 134 44 44 ILE CB C 38.047 0.1 1 135 44 44 ILE N N 117.209 0.02 1 136 45 45 GLN H H 8.337 0.01 1 137 45 45 GLN C C 178.919 0.1 1 138 45 45 GLN CA C 58.512 0.1 1 139 45 45 GLN CB C 28 0.1 1 140 45 45 GLN N N 118.394 0.02 1 141 46 46 SER H H 7.982 0.01 1 142 46 46 SER C C 175.816 0.1 1 143 46 46 SER CA C 61.66 0.1 1 144 46 46 SER CB C 63.533 0.1 1 145 46 46 SER N N 115.393 0.02 1 146 47 47 LEU H H 7.814 0.01 1 147 47 47 LEU N N 121.409 0.02 1 148 48 48 LYS C C 179.754 0.1 1 149 48 48 LYS CA C 59.724 0.1 1 150 48 48 LYS CB C 32.485 0.1 1 151 49 49 ASP H H 7.782 0.01 1 152 49 49 ASP CA C 59.541 0.1 1 153 49 49 ASP N N 122.184 0.02 1 154 50 50 TYR H H 7.984 0.01 1 155 50 50 TYR N N 120.992 0.02 1 156 52 52 ASP H H 8.261 0.01 1 157 52 52 ASP CA C 54.066 0.1 1 158 52 52 ASP CB C 40.8526 0.1 1 159 52 52 ASP N N 123.686 0.02 1 160 53 53 THR H H 8.327 0.01 1 161 53 53 THR C C 175.238 0.1 1 162 53 53 THR CA C 65.395 0.1 1 163 53 53 THR CB C 68.821 0.1 1 164 53 53 THR N N 119.053 0.02 1 165 54 54 ASN H H 8.325 0.01 1 166 54 54 ASN C C 175.07 0.1 1 167 54 54 ASN CA C 51.382 0.1 1 168 54 54 ASN CB C 36.906 0.1 1 169 54 54 ASN N N 115.269 0.02 1 170 55 55 ASN H H 8.09 0.01 1 171 55 55 ASN C C 174.06 0.1 1 172 55 55 ASN CA C 54.804 0.1 1 173 55 55 ASN CB C 37.856 0.1 1 174 55 55 ASN N N 115.492 0.02 1 175 56 56 ASP H H 8.055 0.01 1 176 56 56 ASP C C 177.319 0.1 1 177 56 56 ASP CA C 52.564 0.1 1 178 56 56 ASP CB C 40.521 0.1 1 179 56 56 ASP N N 115.274 0.02 1 180 57 57 GLY H H 9.463 0.01 1 181 57 57 GLY C C 172.4 0.1 1 182 57 57 GLY CA C 45.449 0.1 1 183 57 57 GLY N N 111.756 0.02 1 184 58 58 ALA H H 7.822 0.01 1 185 58 58 ALA C C 177.066 0.1 1 186 58 58 ALA CA C 50.084 0.1 1 187 58 58 ALA CB C 22.504 0.1 1 188 58 58 ALA N N 121.797 0.02 1 189 59 59 TYR H H 9.473 0.01 1 190 59 59 TYR C C 174.739 0.1 1 191 59 59 TYR CA C 56.582 0.1 1 192 59 59 TYR CB C 38.945 0.1 1 193 59 59 TYR N N 128.935 0.02 1 194 60 60 GLU H H 8.6 0.01 1 195 60 60 GLU C C 174.657 0.1 1 196 60 60 GLU CA C 55.097 0.1 1 197 60 60 GLU CB C 29.402 0.1 1 198 60 60 GLU N N 123.21 0.02 1 199 61 61 GLY H H 8.881 0.01 1 200 61 61 GLY C C 176.481 0.1 1 201 61 61 GLY CA C 47.124 0.1 1 202 61 61 GLY N N 108.76 0.02 1 203 62 62 ASP H H 9.348 0.01 1 204 62 62 ASP C C 175.1 0.1 1 205 62 62 ASP CA C 55.147 0.1 1 206 62 62 ASP CB C 41.072 0.1 1 207 62 62 ASP N N 127.37 0.02 1 208 63 63 GLU H H 8.468 0.01 1 209 63 63 GLU N N 119.836 0.02 1 210 64 64 LEU C C 177.138 0.1 1 211 64 64 LEU CA C 51.698 0.1 1 212 64 64 LEU CB C 38.564 0.1 1 213 65 65 GLN H H 8.397 0.01 1 214 65 65 GLN CA C 56.969 0.1 1 215 65 65 GLN N N 119.4 0.02 1 216 67 67 ALA C C 181.04 0.1 1 217 67 67 ALA CA C 55.21 0.1 1 218 67 67 ALA CB C 17.788 0.1 1 219 68 68 ASP H H 7.779 0.01 1 220 68 68 ASP N N 119.94 0.02 1 221 69 69 LEU H H 8.47 0.01 1 222 69 69 LEU C C 175.609 0.1 1 223 69 69 LEU CA C 57.967 0.1 1 224 69 69 LEU CB C 41.821 0.1 1 225 69 69 LEU N N 116.844 0.02 1 226 70 70 LEU H H 8.482 0.01 1 227 70 70 LEU C C 178.977 0.1 1 228 70 70 LEU CA C 56.98 0.1 1 229 70 70 LEU CB C 39.816 0.1 1 230 70 70 LEU N N 119.379 0.02 1 231 71 71 ALA H H 8.051 0.01 1 232 71 71 ALA C C 179.292 0.1 1 233 71 71 ALA CA C 54.295 0.1 1 234 71 71 ALA CB C 18.503 0.1 1 235 71 71 ALA N N 123.27 0.02 1 236 72 72 GLU H H 7.474 0.01 1 237 72 72 GLU C C 174.052 0.1 1 238 72 72 GLU CA C 54.92 0.1 1 239 72 72 GLU CB C 28.153 0.1 1 240 72 72 GLU N N 115.202 0.02 1 241 73 73 ALA H H 7.128 0.01 1 242 73 73 ALA CA C 51.064 0.1 1 243 73 73 ALA CB C 17.856 0.1 1 244 73 73 ALA N N 124.474 0.02 1 245 74 74 LYS C C 178.31 0.1 1 246 74 74 LYS CA C 52.954 0.1 1 247 74 74 LYS CB C 32.066 0.1 1 248 75 75 LYS H H 8.298 0.01 1 249 75 75 LYS CA C 59.768 0.1 1 250 75 75 LYS CB C 32.263 0.1 1 251 75 75 LYS N N 120.2 0.02 5 252 76 76 LEU C C 175.676 0.1 1 253 77 77 ASN H H 8.275 0.01 1 254 77 77 ASN C C 176 0.1 1 255 77 77 ASN CA C 54.12 0.1 1 256 77 77 ASN CB C 41.055 0.1 1 257 77 77 ASN N N 122.769 0.02 1 258 78 78 ASP H H 8.217 0.01 1 259 78 78 ASP C C 178.421 0.1 1 260 78 78 ASP CA C 53.81 0.1 1 261 78 78 ASP CB C 38.648 0.1 1 262 78 78 ASP N N 120.066 0.02 1 263 79 79 ALA H H 7.853 0.01 1 264 79 79 ALA C C 179.29 0.1 1 265 79 79 ALA CA C 55.199 0.1 1 266 79 79 ALA CB C 17.819 0.1 1 267 79 79 ALA N N 120.322 0.02 1 268 80 80 GLN H H 8.483 0.01 1 269 80 80 GLN C C 179.183 0.1 1 270 80 80 GLN CA C 59.995 0.1 1 271 80 80 GLN CB C 32.335 0.1 1 272 80 80 GLN N N 118.468 0.02 1 273 81 81 ALA H H 8.149 0.01 1 274 81 81 ALA CA C 55.293 0.1 1 275 81 81 ALA CB C 17.031 0.1 1 276 81 81 ALA N N 123.904 0.02 1 277 82 82 PRO C C 176.171 0.1 1 278 82 82 PRO CA C 63.254 0.1 1 279 82 82 PRO CB C 31.93 0.1 1 280 83 83 LYS H H 8.203 0.01 1 281 83 83 LYS CA C 57.396 0.1 1 282 83 83 LYS CB C 33.753 0.1 1 283 83 83 LYS N N 127.704 0.02 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 24,251 37,104 39,106 41,108 stop_ save_