data_50206 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments of the KIX:MLLMyb complex ; _BMRB_accession_number 50206 _BMRB_flat_file_name bmr50206.str _Entry_type original _Submission_date 2020-02-26 _Accession_date 2020-02-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone chemical shift assignments of the KIX domain of CBP/p300 and a MLLMyb peptide chimera when in a 1:1 complex.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Langelaan David N. . 2 Brown Alex D. . 3 Smith Steven P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "13C chemical shifts" 408 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-26 original BMRB . stop_ _Original_release_date 2020-02-26 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Development of a high-affinity designer peptide to probe CBP/p300 transcriptional activation in health and disease ; _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 Langelaan David N. . 2 Lochhead Marina R. . 3 Brown Alex D. . 4 Lebrun David P. . 5 Smith Steven P. . stop_ _Journal_abbreviation 'Not known' _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_1 _Saveframe_category molecular_system _Mol_system_name 'KIX:MLLMyb complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KIX $entity_1 MLLMyb $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MGVRKGWHEHVTQDLRSHLV HKLVQAIFPTPDPAALKDRR MENLVAYAKKVEGDMYESAN SRDEYYHLLAEKIYKIQKEL EEKRRSRL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 VAL 4 ARG 5 LYS 6 GLY 7 TRP 8 HIS 9 GLU 10 HIS 11 VAL 12 THR 13 GLN 14 ASP 15 LEU 16 ARG 17 SER 18 HIS 19 LEU 20 VAL 21 HIS 22 LYS 23 LEU 24 VAL 25 GLN 26 ALA 27 ILE 28 PHE 29 PRO 30 THR 31 PRO 32 ASP 33 PRO 34 ALA 35 ALA 36 LEU 37 LYS 38 ASP 39 ARG 40 ARG 41 MET 42 GLU 43 ASN 44 LEU 45 VAL 46 ALA 47 TYR 48 ALA 49 LYS 50 LYS 51 VAL 52 GLU 53 GLY 54 ASP 55 MET 56 TYR 57 GLU 58 SER 59 ALA 60 ASN 61 SER 62 ARG 63 ASP 64 GLU 65 TYR 66 TYR 67 HIS 68 LEU 69 LEU 70 ALA 71 GLU 72 LYS 73 ILE 74 TYR 75 LYS 76 ILE 77 GLN 78 LYS 79 GLU 80 LEU 81 GLU 82 GLU 83 LYS 84 ARG 85 ARG 86 SER 87 ARG 88 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 58 _Mol_residue_sequence ; GSSDDGNILPSDIMDFVLKN TPSMQALGESPESKEKRIKE LELLLMSTENELKGQQAL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 ASP 5 ASP 6 GLY 7 ASN 8 ILE 9 LEU 10 PRO 11 SER 12 ASP 13 ILE 14 MET 15 ASP 16 PHE 17 VAL 18 LEU 19 LYS 20 ASN 21 THR 22 PRO 23 SER 24 MET 25 GLN 26 ALA 27 LEU 28 GLY 29 GLU 30 SER 31 PRO 32 GLU 33 SER 34 LYS 35 GLU 36 LYS 37 ARG 38 ILE 39 LYS 40 GLU 41 LEU 42 GLU 43 LEU 44 LEU 45 LEU 46 MET 47 SER 48 THR 49 GLU 50 ASN 51 GLU 52 LEU 53 LYS 54 GLY 55 GLN 56 GLN 57 ALA 58 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid 'pET 21' $entity_2 'recombinant technology' . Escherichia coli . plasmid 'pET 21' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C 15N Labelled KIX with unlabelled MLLMyb' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.75 mM '[U-99% 13C; U-99% 15N]' $entity_2 1 mM 'natural abundance' MES 20 mM 'natural abundance' D2O 5 % [U-2H] beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C 15N Labelled MLLMyb with unlabelled KIX' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM 'natural abundance' $entity_2 1 mM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' D2O 5 % [U-2H] beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMRj _Version . loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 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' 20 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 protons ppm 4.782 internal indirect . . . 0.251449530 water H 1 protons ppm 4.782 internal direct . . . 1 water N 15 protons ppm 4.782 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name KIX _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 4 4 ARG H H 8.579 0.001 1 2 4 4 ARG C C 175.961 0.028 1 3 4 4 ARG CA C 56.159 0.01 1 4 4 4 ARG CB C 30.890 0.009 1 5 4 4 ARG N N 125.679 0.017 1 6 5 5 LYS H H 8.008 0.006 1 7 5 5 LYS C C 177.762 . 1 8 5 5 LYS CA C 54.533 . 1 9 5 5 LYS CB C 34.278 . 1 10 5 5 LYS N N 124.413 0.021 1 11 7 7 TRP H H 7.940 0.001 1 12 7 7 TRP C C 177.433 0.024 1 13 7 7 TRP CA C 58.163 0.015 1 14 7 7 TRP CB C 27.600 0.012 1 15 7 7 TRP N N 118.049 0.008 1 16 8 8 HIS H H 6.709 0.003 1 17 8 8 HIS C C 177.603 0.013 1 18 8 8 HIS CA C 56.671 0.016 1 19 8 8 HIS CB C 31.086 0.034 1 20 8 8 HIS N N 120.536 0.004 1 21 9 9 GLU H H 7.434 0.003 1 22 9 9 GLU C C 176.717 . 1 23 9 9 GLU CA C 58.344 . 1 24 9 9 GLU CB C 29.477 . 1 25 9 9 GLU N N 116.245 0.007 1 26 10 10 HIS H H 7.350 0.001 1 27 10 10 HIS C C 175.149 0.008 1 28 10 10 HIS CA C 55.717 0.004 1 29 10 10 HIS CB C 31.410 0.003 1 30 10 10 HIS N N 113.805 0.004 1 31 11 11 VAL H H 7.468 0.001 1 32 11 11 VAL C C 174.319 0.01 1 33 11 11 VAL CA C 61.970 0.08 1 34 11 11 VAL CB C 33.050 0.018 1 35 11 11 VAL N N 121.098 0.007 1 36 12 12 THR H H 7.593 0.003 1 37 12 12 THR C C 175.312 0.001 1 38 12 12 THR CA C 60.254 . 1 39 12 12 THR CB C 71.254 0.017 1 40 12 12 THR N N 115.239 0.002 1 41 13 13 GLN H H 8.879 0.004 1 42 13 13 GLN C C 178.050 0.012 1 43 13 13 GLN CA C 58.956 0.03 1 44 13 13 GLN CB C 28.151 0.063 1 45 13 13 GLN N N 120.071 0.015 1 46 14 14 ASP H H 8.424 0.002 1 47 14 14 ASP C C 178.462 0.007 1 48 14 14 ASP CA C 57.233 0.05 1 49 14 14 ASP CB C 40.399 0.024 1 50 14 14 ASP N N 117.947 0.007 1 51 15 15 LEU H H 7.636 0.003 1 52 15 15 LEU C C 178.510 0.005 1 53 15 15 LEU CA C 58.753 0.05 1 54 15 15 LEU CB C 41.244 0.015 1 55 15 15 LEU N N 122.224 0.014 1 56 16 16 ARG H H 7.944 0.003 1 57 16 16 ARG C C 178.676 0.016 1 58 16 16 ARG CA C 60.585 0.062 1 59 16 16 ARG CB C 30.947 0.001 1 60 16 16 ARG N N 117.866 0.043 1 61 17 17 SER H H 8.380 0.003 1 62 17 17 SER C C 177.473 . 1 63 17 17 SER CA C 61.780 0.062 1 64 17 17 SER CB C 62.785 0.062 1 65 17 17 SER N N 112.824 0.008 1 66 18 18 HIS H H 8.001 0.003 1 67 18 18 HIS C C 178.596 0.0 1 68 18 18 HIS CA C 59.968 0.01 1 69 18 18 HIS CB C 29.938 0.013 1 70 18 18 HIS N N 120.968 0.01 1 71 19 19 LEU H H 8.797 0.003 1 72 19 19 LEU C C 179.132 . 1 73 19 19 LEU CA C 58.566 0.021 1 74 19 19 LEU CB C 41.435 0.053 1 75 19 19 LEU N N 122.863 0.011 1 76 20 20 VAL H H 8.177 0.001 1 77 20 20 VAL C C 177.512 0.01 1 78 20 20 VAL CA C 68.036 0.005 1 79 20 20 VAL CB C 31.257 0.015 1 80 20 20 VAL N N 119.502 0.029 1 81 21 21 HIS H H 7.270 0.001 1 82 21 21 HIS C C 178.180 0.01 1 83 21 21 HIS CA C 59.790 0.007 1 84 21 21 HIS CB C 30.002 0.021 1 85 21 21 HIS N N 116.538 0.022 1 86 22 22 LYS H H 7.977 0.003 1 87 22 22 LYS C C 179.008 0.009 1 88 22 22 LYS CA C 59.339 0.057 1 89 22 22 LYS CB C 32.278 0.062 1 90 22 22 LYS N N 118.985 0.021 1 91 23 23 LEU H H 8.458 0.002 1 92 23 23 LEU C C 178.313 0.007 1 93 23 23 LEU CA C 59.332 0.013 1 94 23 23 LEU CB C 42.081 0.004 1 95 23 23 LEU N N 121.375 0.014 1 96 24 24 VAL H H 7.935 0.003 1 97 24 24 VAL C C 177.630 0.008 1 98 24 24 VAL CA C 67.867 0.004 1 99 24 24 VAL CB C 31.550 0.009 1 100 24 24 VAL N N 117.485 0.02 1 101 25 25 GLN H H 7.957 0.003 1 102 25 25 GLN C C 177.133 0.01 1 103 25 25 GLN CA C 57.983 0.031 1 104 25 25 GLN CB C 28.816 0.003 1 105 25 25 GLN N N 117.275 0.011 1 106 26 26 ALA H H 7.864 0.002 1 107 26 26 ALA C C 179.281 0.002 1 108 26 26 ALA CA C 53.832 0.028 1 109 26 26 ALA CB C 18.545 0.018 1 110 26 26 ALA N N 119.133 0.007 1 111 27 27 ILE H H 7.571 0.003 1 112 27 27 ILE C C 173.845 0.01 1 113 27 27 ILE CA C 63.689 . 1 114 27 27 ILE CB C 39.238 . 1 115 27 27 ILE N N 116.094 0.01 1 116 28 28 PHE H H 8.430 0.001 1 117 28 28 PHE C C 171.048 . 1 118 28 28 PHE CA C 51.738 . 1 119 28 28 PHE CB C 39.352 . 1 120 28 28 PHE N N 118.279 0.033 1 121 29 29 PRO C C 177.523 . 1 122 29 29 PRO CA C 63.962 . 1 123 30 30 THR H H 7.866 0.002 1 124 30 30 THR C C 172.145 . 1 125 30 30 THR CA C 58.795 . 1 126 30 30 THR CB C 69.635 . 1 127 30 30 THR N N 110.034 0.011 1 128 32 32 ASP H H 8.249 0.0 1 129 32 32 ASP C C 174.504 . 1 130 32 32 ASP CA C 52.103 . 1 131 32 32 ASP CB C 40.821 . 1 132 32 32 ASP N N 123.151 0.004 1 133 34 34 ALA H H 8.161 0.001 1 134 34 34 ALA C C 180.662 0.006 1 135 34 34 ALA CA C 54.703 . 1 136 34 34 ALA CB C 18.193 . 1 137 34 34 ALA N N 118.852 0.008 1 138 35 35 ALA H H 8.127 0.002 1 139 35 35 ALA C C 179.261 0.008 1 140 35 35 ALA CA C 54.887 0.019 1 141 35 35 ALA CB C 18.436 0.056 1 142 35 35 ALA N N 122.824 0.018 1 143 36 36 LEU H H 7.593 0.002 1 144 36 36 LEU C C 178.178 0.011 1 145 36 36 LEU CA C 57.020 0.055 1 146 36 36 LEU CB C 42.073 0.006 1 147 36 36 LEU N N 113.892 0.009 1 148 37 37 LYS H H 7.266 0.003 1 149 37 37 LYS C C 175.931 0.005 1 150 37 37 LYS CA C 55.452 0.047 1 151 37 37 LYS CB C 32.821 0.033 1 152 37 37 LYS N N 115.072 0.003 1 153 38 38 ASP H H 7.454 0.003 1 154 38 38 ASP C C 177.949 0.001 1 155 38 38 ASP CA C 54.155 0.038 1 156 38 38 ASP CB C 44.518 0.028 1 157 38 38 ASP N N 123.378 0.009 1 158 39 39 ARG H H 9.095 0.005 1 159 39 39 ARG C C 178.062 0.025 1 160 39 39 ARG CA C 58.877 . 1 161 39 39 ARG CB C 29.473 0.033 1 162 39 39 ARG N N 130.297 0.057 1 163 40 40 ARG H H 9.610 0.003 1 164 40 40 ARG C C 178.212 0.012 1 165 40 40 ARG CA C 58.748 0.068 1 166 40 40 ARG CB C 28.642 0.079 1 167 40 40 ARG N N 118.785 0.011 1 168 41 41 MET H H 7.797 0.002 1 169 41 41 MET C C 178.631 0.018 1 170 41 41 MET CA C 57.248 0.023 1 171 41 41 MET CB C 31.191 . 1 172 41 41 MET N N 119.712 0.055 1 173 42 42 GLU H H 7.371 0.001 1 174 42 42 GLU C C 179.812 0.007 1 175 42 42 GLU CA C 59.291 0.018 1 176 42 42 GLU CB C 28.915 0.001 1 177 42 42 GLU N N 118.052 0.008 1 178 43 43 ASN H H 7.596 0.002 1 179 43 43 ASN C C 177.685 0.009 1 180 43 43 ASN CA C 55.885 0.036 1 181 43 43 ASN CB C 37.475 0.03 1 182 43 43 ASN N N 117.806 0.012 1 183 44 44 LEU H H 8.043 0.001 1 184 44 44 LEU C C 177.516 0.019 1 185 44 44 LEU CA C 58.979 . 1 186 44 44 LEU CB C 41.072 0.01 1 187 44 44 LEU N N 124.564 0.018 1 188 45 45 VAL H H 8.396 0.003 1 189 45 45 VAL C C 177.563 0.025 1 190 45 45 VAL CA C 67.288 0.007 1 191 45 45 VAL CB C 31.592 0.013 1 192 45 45 VAL N N 120.457 0.06 1 193 46 46 ALA H H 8.116 0.004 1 194 46 46 ALA C C 180.851 . 1 195 46 46 ALA CA C 55.466 0.081 1 196 46 46 ALA CB C 18.044 0.01 1 197 46 46 ALA N N 120.329 0.008 1 198 47 47 TYR H H 8.202 0.003 1 199 47 47 TYR C C 176.740 . 1 200 47 47 TYR CA C 62.049 . 1 201 47 47 TYR CB C 38.281 . 1 202 47 47 TYR N N 121.169 0.012 1 203 48 48 ALA H H 8.512 0.0 1 204 48 48 ALA C C 178.850 0.026 1 205 48 48 ALA CA C 55.500 . 1 206 48 48 ALA CB C 19.825 0.1 1 207 48 48 ALA N N 122.724 0.011 1 208 49 49 LYS H H 8.545 0.003 1 209 49 49 LYS C C 179.820 0.011 1 210 49 49 LYS CA C 59.672 . 1 211 49 49 LYS CB C 32.930 0.022 1 212 49 49 LYS N N 116.528 0.008 1 213 50 50 LYS H H 7.798 0.003 1 214 50 50 LYS C C 178.381 0.01 1 215 50 50 LYS CA C 59.266 0.053 1 216 50 50 LYS CB C 31.804 0.007 1 217 50 50 LYS N N 123.497 0.014 1 218 51 51 VAL H H 8.124 0.003 1 219 51 51 VAL C C 178.069 . 1 220 51 51 VAL CA C 66.093 . 1 221 51 51 VAL CB C 31.672 . 1 222 51 51 VAL N N 119.367 0.02 1 223 52 52 GLU H H 8.373 0.001 1 224 52 52 GLU C C 178.569 . 1 225 52 52 GLU CA C 61.808 0.064 1 226 52 52 GLU CB C 28.844 0.002 1 227 52 52 GLU N N 119.974 0.008 1 228 53 53 GLY H H 8.075 0.003 1 229 53 53 GLY C C 176.634 0.004 1 230 53 53 GLY CA C 47.477 0.017 1 231 53 53 GLY N N 106.155 0.011 1 232 54 54 ASP H H 8.411 0.002 1 233 54 54 ASP C C 180.154 0.009 1 234 54 54 ASP CA C 57.003 0.052 1 235 54 54 ASP CB C 40.088 . 1 236 54 54 ASP N N 122.674 0.016 1 237 55 55 MET H H 8.323 0.002 1 238 55 55 MET C C 177.787 0.005 1 239 55 55 MET CA C 57.738 0.011 1 240 55 55 MET CB C 31.584 0.029 1 241 55 55 MET N N 120.575 0.012 1 242 56 56 TYR H H 9.329 0.004 1 243 56 56 TYR C C 177.456 0.009 1 244 56 56 TYR CA C 62.333 0.06 1 245 56 56 TYR CB C 39.015 0.015 1 246 56 56 TYR N N 122.316 0.009 1 247 57 57 GLU H H 7.886 0.003 1 248 57 57 GLU C C 178.452 0.005 1 249 57 57 GLU CA C 58.277 0.029 1 250 57 57 GLU CB C 30.223 0.003 1 251 57 57 GLU N N 113.323 0.008 1 252 58 58 SER H H 7.889 0.002 1 253 58 58 SER C C 175.510 0.009 1 254 58 58 SER CA C 60.460 0.097 1 255 58 58 SER CB C 64.598 0.003 1 256 58 58 SER N N 112.227 0.007 1 257 59 59 ALA H H 8.316 0.003 1 258 59 59 ALA C C 178.350 0.003 1 259 59 59 ALA CA C 52.953 0.013 1 260 59 59 ALA CB C 19.479 0.016 1 261 59 59 ALA N N 124.110 0.006 1 262 60 60 ASN H H 9.299 0.003 1 263 60 60 ASN C C 173.985 0.017 1 264 60 60 ASN CA C 53.414 0.006 1 265 60 60 ASN CB C 40.165 0.017 1 266 60 60 ASN N N 117.589 0.006 1 267 61 61 SER H H 6.951 0.003 1 268 61 61 SER C C 171.819 . 1 269 61 61 SER CA C 56.735 0.041 1 270 61 61 SER CB C 65.127 0.015 1 271 61 61 SER N N 112.167 0.004 1 272 62 62 ARG H H 8.760 0.003 1 273 62 62 ARG C C 176.810 0.003 1 274 62 62 ARG CA C 58.965 0.056 1 275 62 62 ARG CB C 30.373 0.003 1 276 62 62 ARG N N 121.950 0.014 1 277 63 63 ASP H H 8.126 0.003 1 278 63 63 ASP C C 178.716 0.008 1 279 63 63 ASP CA C 57.330 0.054 1 280 63 63 ASP CB C 40.089 0.012 1 281 63 63 ASP N N 116.072 0.005 1 282 64 64 GLU H H 7.686 0.002 1 283 64 64 GLU C C 176.741 0.002 1 284 64 64 GLU CA C 59.176 0.015 1 285 64 64 GLU CB C 30.273 0.005 1 286 64 64 GLU N N 120.561 0.01 1 287 65 65 TYR H H 7.342 0.003 1 288 65 65 TYR C C 176.180 0.002 1 289 65 65 TYR CA C 60.877 0.012 1 290 65 65 TYR CB C 38.333 0.011 1 291 65 65 TYR N N 121.814 0.028 1 292 66 66 TYR H H 7.658 0.003 1 293 66 66 TYR C C 178.109 0.01 1 294 66 66 TYR CA C 62.433 0.051 1 295 66 66 TYR CB C 38.490 0.003 1 296 66 66 TYR N N 114.614 0.008 1 297 67 67 HIS H H 8.137 0.001 1 298 67 67 HIS C C 176.629 0.002 1 299 67 67 HIS CA C 60.142 0.014 1 300 67 67 HIS CB C 28.893 0.022 1 301 67 67 HIS N N 117.662 0.009 1 302 68 68 LEU H H 9.182 0.002 1 303 68 68 LEU C C 181.558 0.005 1 304 68 68 LEU CA C 57.792 0.025 1 305 68 68 LEU CB C 42.140 0.061 1 306 68 68 LEU N N 118.786 0.028 1 307 69 69 LEU H H 7.901 0.003 1 308 69 69 LEU C C 177.761 0.011 1 309 69 69 LEU CA C 58.172 0.014 1 310 69 69 LEU CB C 43.242 0.006 1 311 69 69 LEU N N 119.406 0.025 1 312 70 70 ALA H H 8.155 0.003 1 313 70 70 ALA C C 178.883 . 1 314 70 70 ALA CA C 55.835 . 1 315 70 70 ALA CB C 20.126 . 1 316 70 70 ALA N N 121.166 0.012 1 317 71 71 GLU H H 8.549 0.001 1 318 71 71 GLU C C 178.536 0.012 1 319 71 71 GLU CA C 59.820 . 1 320 71 71 GLU CB C 29.766 0.02 1 321 71 71 GLU N N 116.525 0.013 1 322 72 72 LYS H H 7.815 0.002 1 323 72 72 LYS C C 178.321 0.026 1 324 72 72 LYS CA C 58.429 0.015 1 325 72 72 LYS CB C 31.203 0.005 1 326 72 72 LYS N N 119.501 0.024 1 327 73 73 ILE H H 8.230 0.002 1 328 73 73 ILE C C 177.282 0.003 1 329 73 73 ILE CA C 65.091 0.072 1 330 73 73 ILE CB C 36.875 0.019 1 331 73 73 ILE N N 117.745 0.012 1 332 74 74 TYR H H 8.483 0.003 1 333 74 74 TYR C C 176.614 0.006 1 334 74 74 TYR CA C 61.849 0.063 1 335 74 74 TYR CB C 38.801 0.009 1 336 74 74 TYR N N 120.333 0.009 1 337 75 75 LYS H H 8.203 0.004 1 338 75 75 LYS C C 179.723 0.007 1 339 75 75 LYS CA C 60.007 0.014 1 340 75 75 LYS CB C 32.685 0.024 1 341 75 75 LYS N N 117.897 0.023 1 342 76 76 ILE H H 8.230 0.003 1 343 76 76 ILE C C 177.619 0.012 1 344 76 76 ILE CA C 65.943 0.026 1 345 76 76 ILE CB C 38.423 0.049 1 346 76 76 ILE N N 120.390 0.011 1 347 77 77 GLN H H 8.817 0.003 1 348 77 77 GLN C C 179.568 0.016 1 349 77 77 GLN CA C 59.945 0.018 1 350 77 77 GLN CB C 27.606 0.005 1 351 77 77 GLN N N 118.495 0.007 1 352 78 78 LYS H H 8.387 0.003 1 353 78 78 LYS C C 179.118 0.006 1 354 78 78 LYS CA C 57.872 0.014 1 355 78 78 LYS CB C 30.957 0.034 1 356 78 78 LYS N N 119.264 0.01 1 357 79 79 GLU H H 8.016 0.003 1 358 79 79 GLU C C 179.378 0.011 1 359 79 79 GLU CA C 60.012 0.036 1 360 79 79 GLU CB C 29.519 0.024 1 361 79 79 GLU N N 121.560 0.014 1 362 80 80 LEU H H 8.382 0.004 1 363 80 80 LEU C C 178.523 0.002 1 364 80 80 LEU CA C 58.479 0.013 1 365 80 80 LEU CB C 41.698 0.008 1 366 80 80 LEU N N 120.051 0.039 1 367 81 81 GLU H H 8.105 0.003 1 368 81 81 GLU C C 179.040 . 1 369 81 81 GLU CA C 59.357 . 1 370 81 81 GLU CB C 29.377 . 1 371 81 81 GLU N N 118.781 0.024 1 372 82 82 GLU H H 8.166 0.0 1 373 82 82 GLU C C 179.719 . 1 374 82 82 GLU CA C 59.376 . 1 375 82 82 GLU CB C 29.402 . 1 376 82 82 GLU N N 119.222 0.013 1 377 83 83 LYS H H 8.134 0.001 1 378 83 83 LYS C C 179.718 . 1 379 83 83 LYS CA C 58.107 . 1 380 83 83 LYS CB C 31.909 . 1 381 83 83 LYS N N 120.353 0.012 1 382 84 84 ARG H H 8.400 0.001 1 383 84 84 ARG C C 178.455 0.01 1 384 84 84 ARG CA C 59.430 0.039 1 385 84 84 ARG CB C 30.467 . 1 386 84 84 ARG N N 120.351 0.061 1 387 85 85 ARG H H 7.774 0.002 1 388 85 85 ARG C C 177.210 0.002 1 389 85 85 ARG CA C 57.619 0.03 1 390 85 85 ARG CB C 30.447 0.007 1 391 85 85 ARG N N 116.812 0.01 1 392 86 86 SER H H 7.806 0.002 1 393 86 86 SER C C 174.323 0.014 1 394 86 86 SER CA C 59.351 0.023 1 395 86 86 SER CB C 63.726 0.017 1 396 86 86 SER N N 114.691 0.004 1 397 87 87 ARG H H 7.857 0.003 1 398 87 87 ARG C C 175.170 0.002 1 399 87 87 ARG CA C 56.305 0.008 1 400 87 87 ARG CB C 30.418 0.007 1 401 87 87 ARG N N 121.663 0.012 1 402 88 88 LEU H H 7.684 0.002 1 403 88 88 LEU C C 182.435 . 1 404 88 88 LEU CA C 56.689 . 1 405 88 88 LEU CB C 43.427 . 1 406 88 88 LEU N N 128.042 0.014 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name MLLMyb _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 3 3 SER C C 174.434 0.042 1 2 3 3 SER CA C 58.616 0.055 1 3 3 3 SER CB C 63.606 0.015 1 4 4 4 ASP H H 8.269 0.001 1 5 4 4 ASP C C 176.033 0.025 1 6 4 4 ASP CA C 54.529 0.011 1 7 4 4 ASP CB C 41.261 0.026 1 8 4 4 ASP N N 121.896 0.007 1 9 5 5 ASP H H 8.157 0.001 1 10 5 5 ASP C C 176.809 0.006 1 11 5 5 ASP CA C 54.651 0.02 1 12 5 5 ASP CB C 41.179 0.032 1 13 5 5 ASP N N 120.716 0.002 1 14 6 6 GLY H H 8.369 0.002 1 15 6 6 GLY C C 174.071 0.015 1 16 6 6 GLY CA C 45.432 0.028 1 17 6 6 GLY N N 108.925 0.006 1 18 7 7 ASN H H 8.246 0.001 1 19 7 7 ASN HD21 H 7.640 . 1 20 7 7 ASN HD22 H 7.032 . 1 21 7 7 ASN C C 175.547 0.026 1 22 7 7 ASN CA C 53.164 0.013 1 23 7 7 ASN CB C 39.266 0.009 1 24 7 7 ASN N N 118.937 0.007 1 25 7 7 ASN ND2 N 113.377 0.001 1 26 8 8 ILE H H 9.849 0.002 1 27 8 8 ILE C C 176.986 0.027 1 28 8 8 ILE CA C 62.679 0.028 1 29 8 8 ILE CB C 38.621 0.02 1 30 8 8 ILE N N 124.431 0.012 1 31 9 9 LEU H H 9.071 0.002 1 32 9 9 LEU C C 174.235 . 1 33 9 9 LEU CA C 52.461 . 1 34 9 9 LEU CB C 43.301 . 1 35 9 9 LEU N N 125.708 0.012 1 36 10 10 PRO C C 178.208 . 1 37 10 10 PRO CA C 62.763 0.046 1 38 10 10 PRO CB C 32.810 . 1 39 11 11 SER H H 8.899 0.004 1 40 11 11 SER C C 175.810 . 1 41 11 11 SER CA C 62.612 0.013 1 42 11 11 SER N N 119.872 0.01 1 43 12 12 ASP H H 8.958 0.003 1 44 12 12 ASP C C 178.929 0.011 1 45 12 12 ASP CA C 56.639 0.021 1 46 12 12 ASP CB C 39.486 0.02 1 47 12 12 ASP N N 119.614 0.013 1 48 13 13 ILE H H 7.264 0.003 1 49 13 13 ILE C C 177.114 0.008 1 50 13 13 ILE CA C 63.965 0.011 1 51 13 13 ILE CB C 37.591 0.03 1 52 13 13 ILE N N 120.885 0.009 1 53 14 14 MET H H 8.329 0.003 1 54 14 14 MET C C 176.972 0.054 1 55 14 14 MET CA C 59.773 0.026 1 56 14 14 MET CB C 32.484 0.088 1 57 14 14 MET N N 119.993 0.012 1 58 15 15 ASP H H 8.148 0.002 1 59 15 15 ASP C C 177.539 0.014 1 60 15 15 ASP CA C 57.864 0.018 1 61 15 15 ASP CB C 41.442 0.033 1 62 15 15 ASP N N 117.058 0.018 1 63 16 16 PHE H H 7.310 0.002 1 64 16 16 PHE C C 176.822 0.013 1 65 16 16 PHE CA C 59.795 0.013 1 66 16 16 PHE CB C 39.834 0.055 1 67 16 16 PHE N N 119.045 0.013 1 68 17 17 VAL H H 8.292 0.002 1 69 17 17 VAL C C 179.740 0.006 1 70 17 17 VAL CA C 66.263 0.046 1 71 17 17 VAL CB C 31.667 0.016 1 72 17 17 VAL N N 118.720 0.032 1 73 18 18 LEU H H 8.624 0.002 1 74 18 18 LEU C C 179.660 0.047 1 75 18 18 LEU CA C 58.105 0.002 1 76 18 18 LEU CB C 42.000 0.082 1 77 18 18 LEU N N 120.605 0.016 1 78 19 19 LYS H H 7.849 0.002 1 79 19 19 LYS C C 177.158 0.033 1 80 19 19 LYS CA C 57.995 0.016 1 81 19 19 LYS CB C 32.705 0.054 1 82 19 19 LYS N N 115.942 0.018 1 83 20 20 ASN H H 7.008 0.004 1 84 20 20 ASN C C 173.313 0.022 1 85 20 20 ASN CA C 53.786 0.024 1 86 20 20 ASN CB C 42.126 0.061 1 87 20 20 ASN N N 113.850 0.011 1 88 21 21 THR H H 7.269 0.003 1 89 21 21 THR C C 172.453 . 1 90 21 21 THR CA C 58.742 . 1 91 21 21 THR CB C 70.665 . 1 92 21 21 THR N N 110.720 0.018 1 93 22 22 PRO C C 176.830 0.018 1 94 22 22 PRO CA C 62.930 . 1 95 22 22 PRO CB C 32.267 0.084 1 96 23 23 SER H H 8.300 0.002 1 97 23 23 SER C C 174.579 0.036 1 98 23 23 SER CA C 58.640 0.02 1 99 23 23 SER CB C 63.521 0.082 1 100 23 23 SER N N 113.979 0.018 1 101 24 24 MET H H 8.184 0.003 1 102 24 24 MET C C 175.788 0.007 1 103 24 24 MET CA C 55.311 0.01 1 104 24 24 MET CB C 33.660 0.034 1 105 24 24 MET N N 122.650 0.006 1 106 25 25 GLN H H 8.382 0.001 1 107 25 25 GLN C C 175.571 0.046 1 108 25 25 GLN CA C 56.031 0.025 1 109 25 25 GLN CB C 29.541 0.04 1 110 25 25 GLN N N 122.035 0.013 1 111 26 26 ALA H H 8.432 0.0 1 112 26 26 ALA C C 177.718 0.008 1 113 26 26 ALA CA C 52.400 0.012 1 114 26 26 ALA CB C 19.182 0.037 1 115 26 26 ALA N N 126.018 0.005 1 116 27 27 LEU H H 8.513 0.001 1 117 27 27 LEU C C 178.135 0.027 1 118 27 27 LEU CA C 55.439 0.004 1 119 27 27 LEU CB C 42.841 0.043 1 120 27 27 LEU N N 122.543 0.011 1 121 28 28 GLY H H 8.457 0.0 1 122 28 28 GLY C C 173.952 0.009 1 123 28 28 GLY CA C 45.130 0.047 1 124 28 28 GLY N N 109.160 0.006 1 125 29 29 GLU H H 8.394 0.002 1 126 29 29 GLU C C 176.312 0.005 1 127 29 29 GLU CA C 56.243 0.01 1 128 29 29 GLU CB C 31.053 0.022 1 129 29 29 GLU N N 120.142 0.025 1 130 30 30 SER H H 8.400 0.001 1 131 30 30 SER C C 173.530 . 1 132 30 30 SER CA C 56.317 . 1 133 30 30 SER CB C 63.496 . 1 134 30 30 SER N N 118.263 0.011 1 135 31 31 PRO C C 178.197 0.03 1 136 31 31 PRO CA C 64.629 0.005 1 137 31 31 PRO CB C 31.946 0.106 1 138 32 32 GLU H H 8.699 0.001 1 139 32 32 GLU C C 177.590 0.014 1 140 32 32 GLU CA C 58.100 0.015 1 141 32 32 GLU CB C 29.799 0.06 1 142 32 32 GLU N N 119.148 0.013 1 143 33 33 SER H H 8.267 0.001 1 144 33 33 SER C C 175.490 0.01 1 145 33 33 SER CA C 59.614 0.011 1 146 33 33 SER CB C 63.538 0.024 1 147 33 33 SER N N 117.556 0.015 1 148 34 34 LYS H H 8.260 0.003 1 149 34 34 LYS C C 177.015 0.017 1 150 34 34 LYS CA C 59.962 0.04 1 151 34 34 LYS CB C 32.282 0.034 1 152 34 34 LYS N N 125.073 0.033 1 153 35 35 GLU H H 8.236 0.002 1 154 35 35 GLU C C 179.429 0.022 1 155 35 35 GLU CA C 59.858 0.022 1 156 35 35 GLU CB C 29.095 0.051 1 157 35 35 GLU N N 116.773 0.004 1 158 36 36 LYS H H 7.750 0.003 1 159 36 36 LYS C C 178.776 0.012 1 160 36 36 LYS CA C 59.430 0.062 1 161 36 36 LYS CB C 32.756 0.05 1 162 36 36 LYS N N 119.297 0.032 1 163 37 37 ARG H H 8.130 0.002 1 164 37 37 ARG C C 179.013 0.014 1 165 37 37 ARG CA C 58.193 0.008 1 166 37 37 ARG CB C 29.733 . 1 167 37 37 ARG N N 119.786 0.021 1 168 38 38 ILE H H 8.554 0.002 1 169 38 38 ILE C C 177.571 0.004 1 170 38 38 ILE CA C 65.580 0.001 1 171 38 38 ILE CB C 36.841 0.049 1 172 38 38 ILE N N 119.719 0.025 1 173 39 39 LYS H H 7.758 0.003 1 174 39 39 LYS C C 179.036 0.016 1 175 39 39 LYS CA C 58.995 0.014 1 176 39 39 LYS CB C 31.527 0.083 1 177 39 39 LYS N N 119.671 0.016 1 178 40 40 GLU H H 8.080 0.002 1 179 40 40 GLU C C 180.184 0.037 1 180 40 40 GLU CA C 59.842 0.012 1 181 40 40 GLU CB C 29.682 0.009 1 182 40 40 GLU N N 118.854 0.02 1 183 41 41 LEU H H 8.285 0.004 1 184 41 41 LEU C C 178.560 0.022 1 185 41 41 LEU CA C 57.919 0.041 1 186 41 41 LEU CB C 43.599 0.052 1 187 41 41 LEU N N 121.859 0.026 1 188 42 42 GLU H H 8.860 0.001 1 189 42 42 GLU C C 178.544 0.015 1 190 42 42 GLU CA C 61.044 0.007 1 191 42 42 GLU CB C 30.108 0.022 1 192 42 42 GLU N N 120.918 0.009 1 193 43 43 LEU H H 7.953 0.002 1 194 43 43 LEU C C 180.201 0.003 1 195 43 43 LEU CA C 58.177 0.021 1 196 43 43 LEU CB C 41.528 0.014 1 197 43 43 LEU N N 118.374 0.017 1 198 44 44 LEU H H 8.021 0.002 1 199 44 44 LEU C C 180.218 0.009 1 200 44 44 LEU CA C 58.237 0.007 1 201 44 44 LEU CB C 41.988 0.031 1 202 44 44 LEU N N 122.737 0.008 1 203 45 45 LEU H H 8.420 0.001 1 204 45 45 LEU C C 180.036 0.028 1 205 45 45 LEU CA C 58.205 0.022 1 206 45 45 LEU CB C 41.864 0.04 1 207 45 45 LEU N N 119.236 0.007 1 208 46 46 MET H H 8.702 0.001 1 209 46 46 MET C C 178.544 0.01 1 210 46 46 MET CA C 59.292 0.018 1 211 46 46 MET CB C 32.760 0.043 1 212 46 46 MET N N 120.152 0.022 1 213 47 47 SER H H 7.983 0.002 1 214 47 47 SER C C 175.248 0.024 1 215 47 47 SER CA C 61.340 0.06 1 216 47 47 SER CB C 62.998 0.001 1 217 47 47 SER N N 115.578 0.014 1 218 48 48 THR H H 7.772 0.002 1 219 48 48 THR C C 175.804 0.015 1 220 48 48 THR CA C 65.462 0.029 1 221 48 48 THR CB C 68.823 0.019 1 222 48 48 THR N N 118.237 0.019 1 223 49 49 GLU H H 7.893 0.002 1 224 49 49 GLU C C 178.304 0.022 1 225 49 49 GLU CA C 59.595 0.02 1 226 49 49 GLU CB C 29.528 0.06 1 227 49 49 GLU N N 118.191 0.011 1 228 50 50 ASN H H 7.771 0.003 1 229 50 50 ASN HD21 H 6.990 . 1 230 50 50 ASN HD22 H 7.687 . 1 231 50 50 ASN C C 177.100 0.009 1 232 50 50 ASN CA C 54.888 0.025 1 233 50 50 ASN CB C 38.489 0.017 1 234 50 50 ASN N N 116.215 0.009 1 235 50 50 ASN ND2 N 112.959 0.0 1 236 51 51 GLU H H 7.880 0.002 1 237 51 51 GLU C C 177.856 0.008 1 238 51 51 GLU CA C 57.795 0.017 1 239 51 51 GLU CB C 29.715 0.036 1 240 51 51 GLU N N 120.196 0.013 1 241 52 52 LEU H H 7.618 0.002 1 242 52 52 LEU C C 177.897 0.004 1 243 52 52 LEU CA C 55.842 0.027 1 244 52 52 LEU CB C 41.706 0.022 1 245 52 52 LEU N N 119.001 0.006 1 246 53 53 LYS H H 7.792 0.002 1 247 53 53 LYS C C 177.527 0.01 1 248 53 53 LYS CA C 57.104 0.011 1 249 53 53 LYS CB C 32.941 0.024 1 250 53 53 LYS N N 119.748 0.006 1 251 54 54 GLY H H 8.170 0.001 1 252 54 54 GLY C C 174.356 0.014 1 253 54 54 GLY CA C 45.550 0.01 1 254 54 54 GLY N N 108.409 0.006 1 255 55 55 GLN H H 8.124 0.001 1 256 55 55 GLN C C 176.001 0.006 1 257 55 55 GLN CA C 55.915 0.001 1 258 55 55 GLN CB C 29.468 0.026 1 259 55 55 GLN N N 119.560 0.009 1 260 56 56 GLN H H 8.354 0.0 1 261 56 56 GLN C C 175.345 0.009 1 262 56 56 GLN CA C 55.831 0.009 1 263 56 56 GLN CB C 29.637 0.019 1 264 56 56 GLN N N 121.273 0.007 1 265 57 57 ALA H H 8.306 0.001 1 266 57 57 ALA C C 176.463 0.009 1 267 57 57 ALA CA C 52.390 0.003 1 268 57 57 ALA CB C 19.244 0.029 1 269 57 57 ALA N N 126.085 0.004 1 270 58 58 LEU H H 7.843 0.0 1 271 58 58 LEU C C 182.508 . 1 272 58 58 LEU CA C 56.732 . 1 273 58 58 LEU CB C 43.490 . 1 274 58 58 LEU N N 127.678 0.004 1 stop_ save_