data_30684 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the HACS1 SH3 domain ; _BMRB_accession_number 30684 _BMRB_flat_file_name bmr30684.str _Entry_type original _Submission_date 2019-11-15 _Accession_date 2019-11-15 _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 Donaldson L. W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 359 "13C chemical shifts" 266 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-20 original BMRB . stop_ _Original_release_date 2019-11-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The HACS1 signaling adaptor protein recognizes a unique motif in the Paired Immunoglobulin Receptor B (PIRB) cytoplasmic domain ; _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 Kwan J. J. . 2 Piazza M. . . 3 Wang D. . . 4 Dieckmann T. . . 5 Wen X. Y. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'SAM domain-containing protein SAMSN-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 9656.987 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GSDITSLYKKAGSSFRLDDD GPYSGPFCGRARVHTDFTPS PYDTDSLKIKKGDIIDIICK TPMGMWTGMLNNKVGNFKFI YVDVISE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASP 4 ILE 5 THR 6 SER 7 LEU 8 TYR 9 LYS 10 LYS 11 ALA 12 GLY 13 SER 14 SER 15 PHE 16 ARG 17 LEU 18 ASP 19 ASP 20 ASP 21 GLY 22 PRO 23 TYR 24 SER 25 GLY 26 PRO 27 PHE 28 CYS 29 GLY 30 ARG 31 ALA 32 ARG 33 VAL 34 HIS 35 THR 36 ASP 37 PHE 38 THR 39 PRO 40 SER 41 PRO 42 TYR 43 ASP 44 THR 45 ASP 46 SER 47 LEU 48 LYS 49 ILE 50 LYS 51 LYS 52 GLY 53 ASP 54 ILE 55 ILE 56 ASP 57 ILE 58 ILE 59 CYS 60 LYS 61 THR 62 PRO 63 MET 64 GLY 65 MET 66 TRP 67 THR 68 GLY 69 MET 70 LEU 71 ASN 72 ASN 73 LYS 74 VAL 75 GLY 76 ASN 77 PHE 78 LYS 79 PHE 80 ILE 81 TYR 82 VAL 83 ASP 84 VAL 85 ILE 86 SER 87 GLU 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'SAMSN1, HACS1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid pGEX2T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM sodium phosphate, 150 mM sodium chloride, 0.05 % w/v sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'filamentous virus' _Details '20 mM sodium phosphate, 150 mM sodium chloride, 0.05 % w/v sodium azide, 10 mg/mL Pf1 phage, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.6 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.05 '% w/v' 'natural abundance' 'Pf1 phage' 10 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_2 _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_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _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' 150 . mM pH 7.7 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-15N IPAP HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 21 21 GLY H H 8.184 . 1 2 21 21 GLY N N 108.757 . 1 3 26 26 PRO HA H 4.455 . 1 4 26 26 PRO HB2 H 1.889 . 2 5 26 26 PRO HB3 H 1.849 . 2 6 26 26 PRO HG2 H 2.190 . 2 7 26 26 PRO HG3 H 2.199 . 2 8 26 26 PRO HD2 H 3.451 . 1 9 26 26 PRO HD3 H 3.451 . 1 10 26 26 PRO CA C 62.280 . 1 11 26 26 PRO CB C 33.165 . 1 12 26 26 PRO CG C 26.378 . 1 13 27 27 PHE H H 8.752 0.004 1 14 27 27 PHE HA H 5.366 0.014 1 15 27 27 PHE HB2 H 3.652 0.021 2 16 27 27 PHE HB3 H 2.896 0.009 2 17 27 27 PHE HD1 H 7.185 0.009 1 18 27 27 PHE HD2 H 7.185 0.009 1 19 27 27 PHE C C 176.089 . 1 20 27 27 PHE CA C 56.857 . 1 21 27 27 PHE CB C 41.675 0.153 1 22 27 27 PHE N N 120.523 . 1 23 28 28 CYS H H 9.138 0.005 1 24 28 28 CYS HA H 4.264 . 1 25 28 28 CYS HB2 H 3.047 0.024 2 26 28 28 CYS HB3 H 2.767 . 2 27 28 28 CYS C C 173.510 . 1 28 28 28 CYS CA C 55.940 . 1 29 28 28 CYS CB C 27.825 . 1 30 28 28 CYS N N 115.996 0.0 1 31 29 29 GLY H H 7.626 0.009 1 32 29 29 GLY HA2 H 4.475 0.011 2 33 29 29 GLY HA3 H 3.941 0.003 2 34 29 29 GLY C C 172.020 . 1 35 29 29 GLY CA C 44.668 0.0 1 36 29 29 GLY N N 109.065 0.0 1 37 30 30 ARG H H 8.759 0.01 1 38 30 30 ARG HA H 5.441 0.009 1 39 30 30 ARG HB2 H 1.648 0.019 2 40 30 30 ARG HB3 H 1.598 0.014 2 41 30 30 ARG HD2 H 3.044 0.01 2 42 30 30 ARG HD3 H 3.077 0.006 2 43 30 30 ARG C C 174.255 . 1 44 30 30 ARG CA C 55.004 . 1 45 30 30 ARG CB C 35.191 . 1 46 30 30 ARG CG C 27.910 . 1 47 30 30 ARG CD C 44.049 . 1 48 30 30 ARG N N 119.670 0.0 1 49 31 31 ALA H H 9.211 0.011 1 50 31 31 ALA HA H 5.352 0.01 1 51 31 31 ALA HB H 1.223 0.013 1 52 31 31 ALA C C 174.140 . 1 53 31 31 ALA CA C 49.814 . 1 54 31 31 ALA CB C 22.129 0.01 1 55 31 31 ALA N N 123.551 0.0 1 56 32 32 ARG H H 9.201 0.014 1 57 32 32 ARG HA H 5.258 0.017 1 58 32 32 ARG HB2 H 1.515 0.006 2 59 32 32 ARG HB3 H 1.883 0.011 2 60 32 32 ARG HG2 H 1.889 . 2 61 32 32 ARG HG3 H 1.883 0.004 2 62 32 32 ARG HD2 H 3.245 0.004 2 63 32 32 ARG HD3 H 3.230 0.005 2 64 32 32 ARG C C 176.519 . 1 65 32 32 ARG CA C 53.717 0.185 1 66 32 32 ARG CB C 32.819 . 1 67 32 32 ARG CG C 27.321 . 1 68 32 32 ARG CD C 43.224 0.0 1 69 32 32 ARG N N 121.985 0.104 1 70 33 33 VAL H H 9.421 0.011 1 71 33 33 VAL HA H 3.874 0.007 1 72 33 33 VAL HB H 2.187 0.007 1 73 33 33 VAL HG1 H 0.677 0.019 2 74 33 33 VAL HG2 H 0.776 0.019 2 75 33 33 VAL C C 176.662 . 1 76 33 33 VAL CA C 63.281 0.0 1 77 33 33 VAL CB C 32.193 . 1 78 33 33 VAL CG1 C 23.186 . 2 79 33 33 VAL CG2 C 23.493 0.0 2 80 33 33 VAL N N 131.463 0.064 1 81 34 34 HIS H H 8.905 0.011 1 82 34 34 HIS HA H 5.099 0.006 1 83 34 34 HIS HB2 H 3.304 0.017 2 84 34 34 HIS HB3 H 2.996 0.014 2 85 34 34 HIS HD1 H 6.862 0.02 1 86 34 34 HIS HD2 H 6.881 0.019 1 87 34 34 HIS C C 175.086 . 1 88 34 34 HIS CA C 54.925 . 1 89 34 34 HIS CB C 32.363 0.0 1 90 34 34 HIS CD2 C 119.723 . 1 91 34 34 HIS N N 125.251 0.013 1 92 35 35 THR H H 7.084 0.01 1 93 35 35 THR HA H 4.475 0.006 1 94 35 35 THR HB H 3.829 0.009 1 95 35 35 THR HG2 H 1.282 0.015 1 96 35 35 THR C C 169.985 . 1 97 35 35 THR CA C 62.673 0.0 1 98 35 35 THR CB C 74.145 0.001 1 99 35 35 THR CG2 C 20.258 0.002 1 100 35 35 THR N N 121.810 0.0 1 101 36 36 ASP H H 8.084 0.01 1 102 36 36 ASP HA H 4.234 0.012 1 103 36 36 ASP HB2 H 2.659 0.026 2 104 36 36 ASP HB3 H 2.495 0.004 2 105 36 36 ASP C C 175.602 . 1 106 36 36 ASP CA C 54.684 . 1 107 36 36 ASP CB C 41.410 0.0 1 108 36 36 ASP N N 122.255 0.0 1 109 37 37 PHE H H 8.247 0.019 1 110 37 37 PHE HA H 4.362 0.016 1 111 37 37 PHE HB2 H 2.375 0.018 2 112 37 37 PHE HB3 H 2.278 0.019 2 113 37 37 PHE HD1 H 7.140 0.024 1 114 37 37 PHE HD2 H 7.140 0.024 1 115 37 37 PHE HE1 H 6.911 0.011 1 116 37 37 PHE HE2 H 6.911 0.011 1 117 37 37 PHE C C 172.880 . 1 118 37 37 PHE CA C 59.189 . 1 119 37 37 PHE CB C 40.859 . 1 120 37 37 PHE CD1 C 132.149 . 1 121 37 37 PHE CD2 C 132.149 . 1 122 37 37 PHE CE1 C 133.038 . 1 123 37 37 PHE CE2 C 133.038 . 1 124 37 37 PHE N N 119.191 0.0 1 125 38 38 THR H H 7.791 0.007 1 126 38 38 THR HA H 4.469 0.003 1 127 38 38 THR HB H 3.669 0.009 1 128 38 38 THR HG2 H 1.052 0.005 1 129 38 38 THR CA C 58.277 0.089 1 130 38 38 THR CB C 70.018 0.014 1 131 38 38 THR CG2 C 21.618 0.008 1 132 38 38 THR N N 125.814 . 1 133 39 39 PRO HA H 4.244 0.005 1 134 39 39 PRO HB2 H 1.794 0.005 2 135 39 39 PRO HB3 H 1.760 . 2 136 39 39 PRO HG2 H 2.410 0.013 2 137 39 39 PRO HG3 H 2.164 0.011 2 138 39 39 PRO HD2 H 3.613 . 1 139 39 39 PRO HD3 H 3.613 . 1 140 39 39 PRO C C 176.261 . 1 141 39 39 PRO CA C 61.691 0.241 1 142 39 39 PRO CB C 32.760 . 1 143 39 39 PRO CG C 26.682 . 1 144 39 39 PRO CD C 51.538 . 1 145 40 40 SER H H 9.055 0.01 1 146 40 40 SER HA H 4.115 . 1 147 40 40 SER HB2 H 3.851 0.009 2 148 40 40 SER HB3 H 3.826 0.021 2 149 40 40 SER CA C 56.907 . 1 150 40 40 SER CB C 63.274 . 1 151 40 40 SER N N 118.957 0.0 1 152 41 41 PRO HA H 4.187 0.009 1 153 41 41 PRO HB2 H 1.771 . 2 154 41 41 PRO HB3 H 1.373 . 2 155 41 41 PRO HG2 H 2.143 . 2 156 41 41 PRO HG3 H 1.850 . 2 157 41 41 PRO HD2 H 3.790 . 2 158 41 41 PRO HD3 H 3.613 . 2 159 41 41 PRO C C 176.691 . 1 160 41 41 PRO CA C 64.715 . 1 161 41 41 PRO CB C 31.559 . 1 162 41 41 PRO CG C 27.389 . 1 163 41 41 PRO CD C 50.832 . 1 164 42 42 TYR H H 7.370 0.008 1 165 42 42 TYR HA H 4.509 0.007 1 166 42 42 TYR HB2 H 3.284 0.015 2 167 42 42 TYR HB3 H 2.810 0.008 2 168 42 42 TYR HD1 H 7.103 0.019 1 169 42 42 TYR HD2 H 7.103 0.019 1 170 42 42 TYR HE1 H 6.870 0.002 1 171 42 42 TYR HE2 H 6.870 0.002 1 172 42 42 TYR C C 175.545 . 1 173 42 42 TYR CA C 57.387 . 1 174 42 42 TYR CB C 37.694 . 1 175 42 42 TYR CD1 C 133.277 . 1 176 42 42 TYR CD2 C 133.277 . 1 177 42 42 TYR CE1 C 118.421 . 1 178 42 42 TYR CE2 C 118.421 . 1 179 42 42 TYR N N 113.224 . 1 180 43 43 ASP H H 7.610 0.007 1 181 43 43 ASP HA H 4.961 0.003 1 182 43 43 ASP HB2 H 3.137 0.018 2 183 43 43 ASP HB3 H 2.631 0.016 2 184 43 43 ASP C C 176.777 . 1 185 43 43 ASP CA C 52.882 . 1 186 43 43 ASP CB C 40.449 0.0 1 187 43 43 ASP N N 122.965 . 1 188 44 44 THR H H 8.078 0.009 1 189 44 44 THR HA H 4.409 . 1 190 44 44 THR HB H 4.225 0.007 1 191 44 44 THR HG2 H 1.224 0.019 1 192 44 44 THR C C 175.344 . 1 193 44 44 THR CA C 62.953 . 1 194 44 44 THR CB C 68.920 . 1 195 44 44 THR CG2 C 22.125 . 1 196 44 44 THR N N 113.609 . 1 197 45 45 ASP H H 8.553 0.011 1 198 45 45 ASP HA H 4.893 . 1 199 45 45 ASP HB2 H 2.783 0.001 2 200 45 45 ASP HB3 H 2.700 . 2 201 45 45 ASP C C 176.777 . 1 202 45 45 ASP CA C 55.285 . 1 203 45 45 ASP CB C 41.950 . 1 204 45 45 ASP N N 120.442 . 1 205 46 46 SER H H 8.020 0.006 1 206 46 46 SER HA H 4.792 . 1 207 46 46 SER HB2 H 4.056 0.012 2 208 46 46 SER HB3 H 3.800 0.011 2 209 46 46 SER C C 174.169 . 1 210 46 46 SER CA C 59.458 . 1 211 46 46 SER CB C 63.861 0.034 1 212 46 46 SER N N 117.063 0.0 1 213 47 47 LEU H H 8.629 0.011 1 214 47 47 LEU HA H 4.268 0.001 1 215 47 47 LEU HB2 H 1.140 0.005 2 216 47 47 LEU HB3 H 1.447 0.023 2 217 47 47 LEU HD1 H 0.802 0.016 2 218 47 47 LEU HD2 H 0.631 0.013 2 219 47 47 LEU C C 176.490 . 1 220 47 47 LEU CA C 54.684 . 1 221 47 47 LEU CB C 44.585 0.101 1 222 47 47 LEU CD1 C 21.782 0.0 2 223 47 47 LEU CD2 C 25.567 . 2 224 47 47 LEU N N 122.313 0.0 1 225 48 48 LYS H H 8.296 0.004 1 226 48 48 LYS HA H 4.593 0.002 1 227 48 48 LYS HB2 H 1.526 0.025 2 228 48 48 LYS HB3 H 1.171 0.018 2 229 48 48 LYS HG2 H 1.699 . 2 230 48 48 LYS HG3 H 1.683 . 2 231 48 48 LYS HD2 H 1.850 . 2 232 48 48 LYS HD3 H 1.845 . 2 233 48 48 LYS HE2 H 2.921 . 1 234 48 48 LYS HE3 H 2.921 . 1 235 48 48 LYS C C 175.946 . 1 236 48 48 LYS CA C 56.546 . 1 237 48 48 LYS CB C 32.460 . 1 238 48 48 LYS CG C 25.622 . 1 239 48 48 LYS CD C 29.627 . 1 240 48 48 LYS N N 123.206 0.0 1 241 49 49 ILE H H 8.521 0.025 1 242 49 49 ILE HA H 4.853 0.004 1 243 49 49 ILE HB H 1.926 0.013 1 244 49 49 ILE HG12 H 1.634 0.014 2 245 49 49 ILE HG13 H 1.383 0.018 2 246 49 49 ILE HG2 H 0.619 0.01 1 247 49 49 ILE HD1 H 0.874 0.003 1 248 49 49 ILE C C 174.169 . 1 249 49 49 ILE CA C 59.610 . 1 250 49 49 ILE CB C 41.169 . 1 251 49 49 ILE CG1 C 25.609 0.016 1 252 49 49 ILE CG2 C 18.143 0.002 1 253 49 49 ILE CD1 C 11.020 0.023 1 254 49 49 ILE N N 120.025 . 1 255 50 50 LYS H H 9.193 0.01 1 256 50 50 LYS HA H 4.850 0.005 1 257 50 50 LYS HB2 H 1.196 . 2 258 50 50 LYS HB3 H 1.208 . 2 259 50 50 LYS HG2 H 1.444 . 2 260 50 50 LYS HG3 H 1.437 . 2 261 50 50 LYS HD2 H 1.594 . 1 262 50 50 LYS HD3 H 1.594 . 1 263 50 50 LYS HE2 H 2.921 . 1 264 50 50 LYS HE3 H 2.921 . 1 265 50 50 LYS C C 174.943 . 1 266 50 50 LYS CA C 53.363 . 1 267 50 50 LYS CB C 35.944 . 1 268 50 50 LYS CG C 23.737 . 1 269 50 50 LYS CD C 28.803 . 1 270 50 50 LYS CE C 42.114 . 1 271 50 50 LYS N N 125.583 0.0 1 272 51 51 LYS H H 8.621 0.011 1 273 51 51 LYS HA H 3.396 0.006 1 274 51 51 LYS HB2 H 1.249 0.004 2 275 51 51 LYS HB3 H 1.223 . 2 276 51 51 LYS HG2 H 1.443 0.003 2 277 51 51 LYS HG3 H 1.457 . 2 278 51 51 LYS HD2 H 1.728 0.008 2 279 51 51 LYS HD3 H 1.657 . 2 280 51 51 LYS HE2 H 3.058 . 2 281 51 51 LYS HE3 H 3.053 . 2 282 51 51 LYS C C 177.321 . 1 283 51 51 LYS CA C 58.709 . 1 284 51 51 LYS CB C 32.400 . 1 285 51 51 LYS CG C 24.562 . 1 286 51 51 LYS CD C 29.627 . 1 287 51 51 LYS CE C 41.996 . 1 288 51 51 LYS N N 121.124 . 1 289 52 52 GLY H H 8.961 0.015 1 290 52 52 GLY HA2 H 4.511 0.003 2 291 52 52 GLY HA3 H 3.410 0.016 2 292 52 52 GLY C C 174.628 . 1 293 52 52 GLY CA C 44.653 . 1 294 52 52 GLY N N 114.764 0.0 1 295 53 53 ASP H H 8.501 0.011 1 296 53 53 ASP HA H 4.416 0.003 1 297 53 53 ASP HB2 H 2.687 0.007 2 298 53 53 ASP HB3 H 2.369 0.013 2 299 53 53 ASP C C 174.972 . 1 300 53 53 ASP CA C 55.940 0.0 1 301 53 53 ASP CB C 42.070 0.0 1 302 53 53 ASP N N 122.841 0.0 1 303 54 54 ILE H H 8.286 0.008 1 304 54 54 ILE HA H 4.935 0.003 1 305 54 54 ILE HB H 1.779 0.017 1 306 54 54 ILE HG12 H 1.595 0.012 2 307 54 54 ILE HG13 H 1.160 0.019 2 308 54 54 ILE HG2 H 0.698 0.017 1 309 54 54 ILE HD1 H 0.352 0.002 1 310 54 54 ILE C C 174.828 . 1 311 54 54 ILE CA C 59.129 0.0 1 312 54 54 ILE CB C 38.137 . 1 313 54 54 ILE CG1 C 26.800 . 1 314 54 54 ILE CG2 C 17.520 0.0 1 315 54 54 ILE CD1 C 14.985 . 1 316 54 54 ILE N N 120.609 0.0 1 317 55 55 ILE H H 9.031 0.011 1 318 55 55 ILE HA H 4.146 0.008 1 319 55 55 ILE HB H 0.869 0.014 1 320 55 55 ILE HG12 H 1.188 0.011 2 321 55 55 ILE HG13 H 0.402 0.015 2 322 55 55 ILE HG2 H 0.347 0.02 1 323 55 55 ILE HD1 H -0.314 0.011 1 324 55 55 ILE C C 175.917 . 1 325 55 55 ILE CA C 59.760 0.0 1 326 55 55 ILE CB C 42.516 . 1 327 55 55 ILE CG1 C 27.711 0.006 1 328 55 55 ILE CG2 C 17.447 0.029 1 329 55 55 ILE CD1 C 12.984 0.032 1 330 55 55 ILE N N 126.351 0.0 1 331 56 56 ASP H H 8.070 0.015 1 332 56 56 ASP HA H 4.874 . 1 333 56 56 ASP HB2 H 1.747 0.015 2 334 56 56 ASP HB3 H 0.958 0.015 2 335 56 56 ASP C C 174.800 . 1 336 56 56 ASP CA C 54.877 . 1 337 56 56 ASP CB C 41.750 . 1 338 56 56 ASP N N 127.296 0.0 1 339 57 57 ILE H H 8.900 0.02 1 340 57 57 ILE HA H 3.843 0.022 1 341 57 57 ILE HB H 1.614 0.016 1 342 57 57 ILE HG2 H 0.727 0.013 1 343 57 57 ILE HD1 H 0.940 0.015 1 344 57 57 ILE C C 174.656 . 1 345 57 57 ILE CA C 64.202 . 1 346 57 57 ILE CB C 38.509 . 1 347 57 57 ILE CG1 C 28.331 . 1 348 57 57 ILE CG2 C 19.274 0.0 1 349 57 57 ILE CD1 C 14.888 0.053 1 350 57 57 ILE N N 125.434 0.188 1 351 58 58 ILE H H 9.440 0.012 1 352 58 58 ILE HA H 4.244 0.008 1 353 58 58 ILE HB H 1.789 0.024 1 354 58 58 ILE HG12 H 1.212 0.015 2 355 58 58 ILE HG13 H 0.951 . 2 356 58 58 ILE HG2 H 0.671 0.017 1 357 58 58 ILE HD1 H 0.466 0.004 1 358 58 58 ILE C C 175.545 . 1 359 58 58 ILE CA C 63.995 . 1 360 58 58 ILE CB C 40.050 . 1 361 58 58 ILE CG1 C 29.627 . 1 362 58 58 ILE CG2 C 16.480 0.034 1 363 58 58 ILE CD1 C 15.371 0.01 1 364 58 58 ILE N N 128.265 0.0 1 365 59 59 CYS H H 7.907 0.01 1 366 59 59 CYS HA H 3.861 0.01 1 367 59 59 CYS HB2 H 2.802 0.002 2 368 59 59 CYS HB3 H 2.783 0.006 2 369 59 59 CYS C C 171.963 . 1 370 59 59 CYS CA C 57.327 . 1 371 59 59 CYS CB C 29.825 0.0 1 372 59 59 CYS N N 115.849 0.0 1 373 60 60 LYS H H 8.384 0.006 1 374 60 60 LYS HA H 3.307 0.014 1 375 60 60 LYS HB2 H 0.724 0.018 2 376 60 60 LYS HB3 H 0.878 0.007 2 377 60 60 LYS HG2 H -0.678 0.01 2 378 60 60 LYS HG3 H 0.395 0.012 2 379 60 60 LYS HD2 H 1.056 0.013 2 380 60 60 LYS HD3 H 0.976 0.019 2 381 60 60 LYS HE2 H 2.473 0.006 2 382 60 60 LYS HE3 H 2.185 0.008 2 383 60 60 LYS C C 175.315 . 1 384 60 60 LYS CA C 54.084 . 1 385 60 60 LYS CB C 33.270 . 1 386 60 60 LYS CG C 23.979 0.0 1 387 60 60 LYS CD C 29.590 0.0 1 388 60 60 LYS CE C 41.879 0.0 1 389 60 60 LYS N N 124.964 0.0 1 390 61 61 THR H H 6.944 0.01 1 391 61 61 THR HA H 3.305 . 1 392 61 61 THR HB H 3.305 . 1 393 61 61 THR HG2 H 1.386 . 1 394 61 61 THR CA C 59.670 . 1 395 61 61 THR CB C 69.641 . 1 396 61 61 THR CG2 C 19.256 . 1 397 61 61 THR N N 114.687 0.0 1 398 63 63 MET HA H 4.501 . 1 399 63 63 MET HB2 H 2.577 . 2 400 63 63 MET HB3 H 2.552 . 2 401 63 63 MET HE H 2.089 . 1 402 63 63 MET C C 176.548 . 1 403 63 63 MET CA C 55.652 0.007 1 404 63 63 MET CB C 31.811 . 1 405 63 63 MET CG C 31.512 . 1 406 63 63 MET CE C 17.015 . 1 407 64 64 GLY H H 7.829 0.004 1 408 64 64 GLY HA2 H 4.100 . 2 409 64 64 GLY HA3 H 3.820 . 2 410 64 64 GLY C C 173.137 . 1 411 64 64 GLY CA C 45.596 . 1 412 64 64 GLY N N 107.110 0.083 1 413 65 65 MET H H 7.668 0.006 1 414 65 65 MET HA H 4.581 0.011 1 415 65 65 MET HB2 H 2.402 0.023 2 416 65 65 MET HB3 H 2.159 0.006 2 417 65 65 MET HG2 H 1.831 0.007 2 418 65 65 MET HG3 H 1.793 . 2 419 65 65 MET HE H 2.310 0.003 1 420 65 65 MET C C 175.602 . 1 421 65 65 MET CA C 54.684 . 1 422 65 65 MET CB C 32.820 . 1 423 65 65 MET CE C 18.013 . 1 424 65 65 MET N N 118.807 . 1 425 66 66 TRP H H 8.610 0.012 1 426 66 66 TRP HA H 5.024 0.01 1 427 66 66 TRP HB2 H 2.789 0.017 2 428 66 66 TRP HB3 H 1.783 0.016 2 429 66 66 TRP HD1 H 7.017 0.02 1 430 66 66 TRP HE1 H 9.863 0.009 1 431 66 66 TRP HE3 H 7.454 0.013 1 432 66 66 TRP HZ2 H 7.156 0.017 1 433 66 66 TRP HZ3 H 6.893 0.018 1 434 66 66 TRP HH2 H 7.170 0.016 1 435 66 66 TRP C C 174.370 . 1 436 66 66 TRP CA C 54.744 . 1 437 66 66 TRP CB C 31.461 0.0 1 438 66 66 TRP CD1 C 123.140 0.0 1 439 66 66 TRP CE3 C 120.324 0.0 1 440 66 66 TRP CZ2 C 115.415 . 1 441 66 66 TRP CZ3 C 121.344 . 1 442 66 66 TRP CH2 C 125.195 0.0 1 443 66 66 TRP N N 127.893 0.0 1 444 66 66 TRP NE1 N 127.722 0.0 1 445 67 67 THR H H 8.630 0.009 1 446 67 67 THR HA H 5.374 0.009 1 447 67 67 THR HB H 3.871 0.004 1 448 67 67 THR HG2 H 1.152 0.01 1 449 67 67 THR C C 175.717 . 1 450 67 67 THR CA C 61.292 0.0 1 451 67 67 THR CB C 70.901 0.06 1 452 67 67 THR CG2 C 22.161 0.007 1 453 67 67 THR N N 114.302 0.0 1 454 68 68 GLY H H 9.687 0.017 1 455 68 68 GLY HA2 H 4.778 . 2 456 68 68 GLY HA3 H 3.913 0.008 2 457 68 68 GLY C C 168.209 . 1 458 68 68 GLY CA C 46.215 . 1 459 68 68 GLY N N 113.917 0.0 1 460 69 69 MET H H 9.362 0.007 1 461 69 69 MET HA H 5.580 0.015 1 462 69 69 MET HB2 H 2.472 0.014 2 463 69 69 MET HB3 H 2.241 0.026 2 464 69 69 MET HG2 H 1.779 . 2 465 69 69 MET HG3 H 1.786 . 2 466 69 69 MET HE H 1.937 . 1 467 69 69 MET C C 174.083 . 1 468 69 69 MET CA C 53.963 0.0 1 469 69 69 MET CB C 37.505 . 1 470 69 69 MET CG C 31.630 . 1 471 69 69 MET CE C 17.015 . 1 472 69 69 MET N N 119.922 0.0 1 473 70 70 LEU H H 9.070 0.016 1 474 70 70 LEU HA H 4.708 . 1 475 70 70 LEU HB2 H 1.737 0.018 2 476 70 70 LEU HB3 H 1.166 0.018 2 477 70 70 LEU HD1 H 0.829 0.012 2 478 70 70 LEU HD2 H 0.875 0.017 2 479 70 70 LEU C C 176.032 . 1 480 70 70 LEU CA C 54.114 . 1 481 70 70 LEU CB C 46.843 0.045 1 482 70 70 LEU CG C 27.153 . 1 483 70 70 LEU CD1 C 23.744 0.071 2 484 70 70 LEU CD2 C 22.495 0.008 2 485 70 70 LEU N N 129.125 . 1 486 71 71 ASN H H 9.810 0.008 1 487 71 71 ASN HA H 4.370 0.017 1 488 71 71 ASN HB2 H 2.972 0.014 2 489 71 71 ASN HB3 H 2.727 0.014 2 490 71 71 ASN HD21 H 7.662 0.004 1 491 71 71 ASN HD22 H 7.132 0.007 1 492 71 71 ASN C C 174.570 . 1 493 71 71 ASN CA C 54.662 . 1 494 71 71 ASN CB C 37.489 . 1 495 71 71 ASN N N 129.131 . 1 496 71 71 ASN ND2 N 114.009 0.014 1 497 72 72 ASN H H 8.971 0.007 1 498 72 72 ASN HA H 4.417 0.011 1 499 72 72 ASN HB2 H 3.072 0.009 2 500 72 72 ASN HB3 H 3.038 0.01 2 501 72 72 ASN HD21 H 7.495 0.002 1 502 72 72 ASN HD22 H 6.878 0.002 1 503 72 72 ASN C C 173.481 . 1 504 72 72 ASN CA C 55.209 0.0 1 505 72 72 ASN CB C 38.035 . 1 506 72 72 ASN N N 109.223 0.039 1 507 72 72 ASN ND2 N 112.352 0.011 1 508 73 73 LYS H H 7.833 0.011 1 509 73 73 LYS HA H 4.684 . 1 510 73 73 LYS HB2 H 1.459 0.016 2 511 73 73 LYS HB3 H 1.411 0.02 2 512 73 73 LYS HG2 H 1.782 . 2 513 73 73 LYS HG3 H 1.738 . 2 514 73 73 LYS HD2 H 1.889 . 1 515 73 73 LYS HD3 H 1.889 . 1 516 73 73 LYS HE2 H 3.053 . 1 517 73 73 LYS HE3 H 3.053 . 1 518 73 73 LYS C C 174.427 . 1 519 73 73 LYS CA C 55.013 . 1 520 73 73 LYS CB C 35.012 . 1 521 73 73 LYS CG C 24.797 . 1 522 73 73 LYS CD C 28.920 . 1 523 73 73 LYS CE C 42.468 . 1 524 73 73 LYS N N 120.920 0.0 1 525 74 74 VAL H H 8.542 0.014 1 526 74 74 VAL HA H 4.998 0.007 1 527 74 74 VAL HB H 1.861 0.011 1 528 74 74 VAL HG1 H 0.727 0.017 2 529 74 74 VAL HG2 H 0.694 0.004 2 530 74 74 VAL C C 176.748 . 1 531 74 74 VAL CA C 60.751 . 1 532 74 74 VAL CB C 32.920 . 1 533 74 74 VAL CG2 C 21.320 0.014 1 534 74 74 VAL N N 123.828 . 1 535 75 75 GLY H H 8.971 0.014 1 536 75 75 GLY HA2 H 4.387 0.006 2 537 75 75 GLY HA3 H 3.977 0.008 2 538 75 75 GLY C C 171.561 . 1 539 75 75 GLY CA C 45.578 0.106 1 540 75 75 GLY N N 112.916 0.0 1 541 76 76 ASN H H 8.895 0.013 1 542 76 76 ASN HA H 6.156 0.01 1 543 76 76 ASN HB2 H 2.830 0.015 2 544 76 76 ASN HB3 H 2.699 0.023 2 545 76 76 ASN HD21 H 7.531 0.007 1 546 76 76 ASN HD22 H 6.953 0.004 1 547 76 76 ASN C C 176.691 . 1 548 76 76 ASN CA C 52.054 0.032 1 549 76 76 ASN CB C 41.015 0.04 1 550 76 76 ASN N N 116.497 0.0 1 551 76 76 ASN ND2 N 112.165 0.01 1 552 77 77 PHE H H 9.134 0.012 1 553 77 77 PHE HA H 5.078 0.007 1 554 77 77 PHE HB2 H 3.096 0.017 2 555 77 77 PHE HB3 H 2.734 0.01 2 556 77 77 PHE HD1 H 6.913 0.014 1 557 77 77 PHE HD2 H 6.913 0.014 1 558 77 77 PHE HE1 H 7.333 0.001 1 559 77 77 PHE HE2 H 7.333 0.001 1 560 77 77 PHE C C 171.676 . 1 561 77 77 PHE CA C 56.378 . 1 562 77 77 PHE CB C 40.973 0.036 1 563 77 77 PHE CD1 C 130.370 0.0 1 564 77 77 PHE CD2 C 130.370 0.0 1 565 77 77 PHE N N 117.747 0.0 1 566 78 78 LYS H H 8.569 0.014 1 567 78 78 LYS HA H 4.527 0.005 1 568 78 78 LYS HB2 H 1.108 . 2 569 78 78 LYS HB3 H 1.078 . 2 570 78 78 LYS HG2 H 1.330 0.013 2 571 78 78 LYS HG3 H 1.285 . 2 572 78 78 LYS HD2 H 1.373 . 1 573 78 78 LYS HD3 H 1.373 . 1 574 78 78 LYS HE2 H 2.759 . 1 575 78 78 LYS HE3 H 2.759 . 1 576 78 78 LYS C C 177.665 . 1 577 78 78 LYS CA C 55.616 0.073 1 578 78 78 LYS CB C 34.147 0.051 1 579 78 78 LYS CG C 25.858 . 1 580 78 78 LYS CD C 29.392 . 1 581 78 78 LYS CE C 42.232 . 1 582 78 78 LYS N N 120.416 0.023 1 583 79 79 PHE H H 7.589 0.009 1 584 79 79 PHE HA H 3.546 0.014 1 585 79 79 PHE HB2 H 1.835 0.013 2 586 79 79 PHE HB3 H 1.144 0.02 2 587 79 79 PHE HD1 H 6.678 0.01 1 588 79 79 PHE HD2 H 6.678 0.01 1 589 79 79 PHE HE1 H 7.239 0.014 1 590 79 79 PHE HE2 H 7.239 0.014 1 591 79 79 PHE C C 176.032 . 1 592 79 79 PHE CA C 58.884 0.015 1 593 79 79 PHE CB C 36.511 0.016 1 594 79 79 PHE CD1 C 132.120 . 1 595 79 79 PHE CD2 C 132.120 . 1 596 79 79 PHE CE1 C 132.006 . 1 597 79 79 PHE CE2 C 132.006 . 1 598 79 79 PHE N N 121.502 . 1 599 80 80 ILE H H 6.103 0.012 1 600 80 80 ILE HA H 3.836 0.009 1 601 80 80 ILE HB H 1.628 0.009 1 602 80 80 ILE HG12 H 0.174 0.013 2 603 80 80 ILE HG13 H 0.342 0.002 2 604 80 80 ILE HG2 H 0.400 0.015 1 605 80 80 ILE HD1 H 0.486 0.017 1 606 80 80 ILE C C 175.745 . 1 607 80 80 ILE CA C 62.553 0.0 1 608 80 80 ILE CB C 37.780 . 1 609 80 80 ILE CG1 C 25.932 0.0 1 610 80 80 ILE CG2 C 17.683 0.0 1 611 80 80 ILE CD1 C 13.928 0.0 1 612 80 80 ILE N N 111.106 0.0 1 613 81 81 TYR H H 6.857 0.009 1 614 81 81 TYR HA H 4.420 0.011 1 615 81 81 TYR HB2 H 3.642 0.021 2 616 81 81 TYR HB3 H 2.464 0.012 2 617 81 81 TYR HD1 H 6.925 0.013 1 618 81 81 TYR HD2 H 6.925 0.013 1 619 81 81 TYR HE1 H 6.439 0.01 1 620 81 81 TYR HE2 H 6.439 0.01 1 621 81 81 TYR C C 174.456 . 1 622 81 81 TYR CA C 57.128 0.108 1 623 81 81 TYR CB C 39.257 0.0 1 624 81 81 TYR CD1 C 132.539 0.0 1 625 81 81 TYR CD2 C 132.539 0.0 1 626 81 81 TYR CE1 C 118.117 0.0 1 627 81 81 TYR CE2 C 118.117 0.0 1 628 81 81 TYR N N 117.074 0.0 1 629 82 82 VAL H H 7.330 0.01 1 630 82 82 VAL HA H 4.960 0.004 1 631 82 82 VAL HB H 1.811 0.014 1 632 82 82 VAL HG1 H 0.582 0.013 2 633 82 82 VAL HG2 H 0.793 0.02 2 634 82 82 VAL C C 173.453 . 1 635 82 82 VAL CA C 57.928 0.0 1 636 82 82 VAL CB C 34.922 . 1 637 82 82 VAL CG1 C 20.956 . 2 638 82 82 VAL CG2 C 18.635 0.0 2 639 82 82 VAL N N 108.526 0.0 1 640 83 83 ASP H H 8.625 0.01 1 641 83 83 ASP HA H 5.222 0.007 1 642 83 83 ASP HB2 H 2.657 0.012 2 643 83 83 ASP HB3 H 2.543 0.016 2 644 83 83 ASP C C 175.975 . 1 645 83 83 ASP CA C 53.303 . 1 646 83 83 ASP CB C 43.854 0.046 1 647 83 83 ASP N N 116.843 0.0 1 648 84 84 VAL H H 9.287 0.014 1 649 84 84 VAL HA H 4.174 0.011 1 650 84 84 VAL HB H 2.181 0.016 1 651 84 84 VAL HG1 H 1.305 0.015 2 652 84 84 VAL HG2 H 1.106 0.025 2 653 84 84 VAL C C 176.720 . 1 654 84 84 VAL CA C 64.715 . 1 655 84 84 VAL CB C 31.679 . 1 656 84 84 VAL CG1 C 22.687 . 2 657 84 84 VAL CG2 C 21.862 0.169 2 658 84 84 VAL N N 124.680 0.0 1 659 85 85 ILE H H 8.694 0.009 1 660 85 85 ILE HA H 4.453 0.007 1 661 85 85 ILE HB H 1.933 0.013 1 662 85 85 ILE HG12 H 1.409 0.016 2 663 85 85 ILE HG13 H 1.384 0.004 2 664 85 85 ILE HG2 H 0.899 0.023 1 665 85 85 ILE HD1 H 0.780 0.017 1 666 85 85 ILE C C 175.831 . 1 667 85 85 ILE CA C 61.422 0.014 1 668 85 85 ILE CB C 39.247 . 1 669 85 85 ILE CG1 C 26.896 0.017 1 670 85 85 ILE CG2 C 17.868 . 1 671 85 85 ILE CD1 C 13.946 0.019 1 672 85 85 ILE N N 125.218 . 1 673 86 86 SER H H 8.298 . 1 674 86 86 SER HA H 4.595 0.002 1 675 86 86 SER HB2 H 3.937 . 2 676 86 86 SER HB3 H 3.849 . 2 677 86 86 SER C C 173.137 . 1 678 86 86 SER CA C 58.589 . 1 679 86 86 SER CB C 63.874 . 1 680 86 86 SER N N 119.257 . 1 681 87 87 GLU H H 8.084 0.004 1 682 87 87 GLU HA H 3.933 . 1 683 87 87 GLU HB2 H 2.147 . 2 684 87 87 GLU HB3 H 1.864 . 2 685 87 87 GLU CA C 57.387 . 1 686 87 87 GLU CB C 31.318 . 1 687 87 87 GLU N N 127.482 . 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30684 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>REMARK File written by CcpNmrFormat converter. >> >>DATA X_AXIS 1H 1 306 10.496ppm 5.997ppm >>DATA Y_AXIS 15N 1 512 133.877ppm 106.778ppm >> >>VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE >>FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d >> >> 1 56.272 377.387 2.000 2.000 9.681 113.917 497.762 1216.189 5.773 4.065 51.069 13.099 55 57 376 378 4.180156e+04 0.000000e+00 2.728675e+05 0.00000 1 68.H;68.N 0 0 0 >> 2 157.741 474.678 2.000 2.000 8.184 108.757 1395.330 1529.723 2.465 4.056 21.803 13.070 156 158 473 475 2.656283e+04 0.000000e+00 1.604906e+05 0.00000 1 21.H;21.N 0 0 0 >> 3 215.491 479.034 2.000 2.000 7.332 108.526 1906.164 1543.762 3.080 4.551 27.240 14.665 214 216 478 480 7.077577e+04 0.000000e+00 5.174355e+05 0.00000 1 82.H;82.N 0 0 0 >> 4 298.363 430.389 2.000 2.000 6.110 111.106 2639.226 1386.995 2.552 4.101 22.572 13.217 297 299 429 431 6.480519e+04 0.000000e+00 4.126471e+05 0.00000 1 80.H;80.N 0 0 0 >> 5 195.262 468.869 2.000 2.000 7.631 109.065 1727.228 1511.005 2.523 4.200 22.320 13.535 194 196 467 469 5.761330e+04 0.000000e+00 3.546678e+05 0.00000 1 29.H;29.N 0 0 0 >> 6 93.140 338.181 2.000 2.000 9.137 115.996 823.888 1089.840 3.229 5.856 28.559 18.871 92 94 337 339 5.907686e+04 0.000000e+00 4.286613e+05 0.00000 1 28.H;28.N 0 0 0 >> 7 104.560 361.414 2.000 2.000 8.969 114.764 924.901 1164.714 2.811 4.052 24.865 13.058 103 105 360 362 8.587589e+04 0.000000e+00 5.606190e+05 0.00000 1 52.H;52.N 0 0 0 >> 8 109.454 328.742 2.000 2.000 8.897 116.497 968.192 1059.422 3.220 4.257 28.479 13.719 108 110 327 329 6.175407e+04 0.000000e+00 4.402469e+05 0.00000 1 76.H;76.N 0 0 0 >> 9 127.725 322.207 2.000 2.000 8.627 116.843 1129.812 1038.364 2.746 4.031 24.290 12.990 126 128 321 323 8.627598e+04 0.000000e+00 5.509562e+05 0.00000 1 83.H;83.N 0 0 0 >> 10 127.072 370.127 2.000 2.000 8.637 114.302 1124.039 1192.791 2.806 5.410 24.823 17.436 126 128 369 371 5.362804e+04 0.000000e+00 3.730234e+05 0.00000 1 67.H;67.N 0 0 0 >> 11 102.602 396.265 2.000 2.000 8.998 112.916 907.584 1277.024 4.755 5.335 42.060 17.192 101 103 395 397 3.751632e+04 0.000000e+00 2.904784e+05 0.00000 1 75.H;75.N 0 0 0 >> 12 164.919 383.196 2.000 2.000 8.078 113.609 1458.823 1234.908 2.859 4.623 25.291 14.899 163 165 382 384 7.196247e+04 0.000000e+00 4.786496e+05 0.00000 1 44.H;44.N 0 0 0 >> 13 212.881 390.456 2.000 2.000 7.371 113.224 1883.076 1258.306 3.038 4.967 26.872 16.006 211 213 389 391 5.557497e+04 0.000000e+00 3.852925e+05 0.00000 1 42.H;42.N 0 0 0 >> 14 241.919 362.866 2.000 2.000 6.943 114.687 2139.936 1169.393 2.716 5.326 24.021 17.165 240 242 361 363 6.114826e+04 0.000000e+00 4.086231e+05 0.00000 1 61.H;61.N 0 0 0 >> 15 247.465 317.851 2.000 2.000 6.861 117.074 2188.999 1024.325 3.038 4.713 26.872 15.189 246 248 316 318 5.710049e+04 0.000000e+00 4.233989e+05 0.00000 1 81.H;81.N 0 0 0 >> 16 231.805 228.547 2.000 2.000 7.092 121.810 2050.468 736.529 2.772 4.537 24.518 14.620 230 232 227 229 7.974591e+04 0.000000e+00 5.440614e+05 0.00000 1 35.H;35.N 0 0 0 >> 17 197.546 234.355 2.000 2.000 7.597 121.502 1747.430 755.247 2.617 4.158 23.149 13.399 196 198 233 235 9.339852e+04 0.000000e+00 5.824388e+05 0.00000 1 79.H;79.N 0 0 0 >> 18 196.241 206.766 2.000 2.000 7.616 122.965 1735.886 666.335 2.548 3.859 22.535 12.435 195 197 205 207 1.425359e+05 0.000000e+00 8.993099e+05 0.00000 1 43.H;43.N 0 0 0 >> 19 192.326 285.179 2.000 2.000 7.674 118.807 1701.253 919.034 4.153 5.174 36.733 16.674 191 193 284 286 2.887424e+04 0.000000e+00 2.222757e+05 0.00000 1 65.H;65.N 0 0 0 >> 21 183.843 153.038 2.000 2.000 7.799 125.814 1626.215 493.189 2.742 4.165 24.256 13.421 182 184 152 154 1.023571e+05 0.000000e+00 6.642634e+05 0.00000 1 38.H;38.N 0 0 0 >> 24 129.030 113.831 2.000 2.000 8.608 127.893 1141.356 366.839 2.697 4.556 23.861 14.683 128 130 112 114 7.055181e+04 0.000000e+00 4.640947e+05 0.00000 1 66.H;66.N 0 0 0 >> 25 97.382 90.598 2.000 2.000 9.075 129.125 861.407 291.965 3.085 6.431 27.288 20.726 96 98 89 91 4.295796e+04 0.000000e+00 3.261071e+05 0.00000 1 70.H;70.N 0 0 0 >> 26 73.890 47.035 2.000 2.000 9.421 131.436 653.610 151.577 2.604 4.253 23.031 13.707 72 74 46 48 7.794398e+04 0.000000e+00 4.988760e+05 0.00000 1 33.H;33.N 0 0 0 >> 27 43.419 117.065 2.000 2.000 9.871 127.722 384.066 377.261 2.651 3.616 23.449 11.654 42 44 116 118 1.170179e+05 0.000000e+00 7.369201e+05 0.00000 1 66.HE1;66.NE1 0 0 0 >> 28 100.374 142.918 2.000 2.000 9.031 126.351 887.874 460.575 3.021 3.978 26.723 12.820 99 101 141 143 8.103757e+04 0.000000e+00 5.435939e+05 0.00000 1 55.H;55.N 0 0 0 >> 31 89.679 157.398 2.000 2.000 9.188 125.583 793.269 507.240 2.714 4.062 24.010 13.090 88 90 156 158 1.062120e+05 0.000000e+00 6.804785e+05 0.00000 1 50.H;50.N 0 0 0 >> 32 109.279 163.749 2.000 2.000 8.899 125.246 966.648 527.708 2.928 4.129 25.901 13.305 108 110 162 164 7.920698e+04 0.000000e+00 5.259027e+05 0.00000 1 34.H;34.N 0 0 0 >> 33 82.327 174.420 2.000 2.000 9.297 124.680 728.238 562.095 2.718 4.213 24.040 13.577 81 83 173 175 9.109636e+04 0.000000e+00 5.937538e+05 0.00000 1 84.H;84.N 0 0 0 >> 34 87.766 195.721 2.000 2.000 9.217 123.551 776.349 630.742 2.780 5.450 24.590 17.565 86 88 194 196 6.750516e+04 0.000000e+00 4.579350e+05 0.00000 1 31.H;31.N 0 0 0 >> 35 122.858 164.272 2.000 2.000 8.699 125.218 1086.758 529.391 3.037 4.048 26.867 13.045 121 123 163 165 8.167096e+04 0.000000e+00 5.445289e+05 0.00000 1 85.H;85.N 0 0 0 >> 36 144.375 169.070 2.000 2.000 8.382 124.964 1277.090 544.855 2.943 6.418 26.036 20.684 143 145 168 170 5.159722e+04 0.000000e+00 3.688605e+05 0.00000 1 60.H;60.N 0 0 0 >> 38 133.602 190.486 2.000 2.000 8.540 123.828 1181.800 613.870 2.741 8.893 24.245 28.660 132 134 189 191 5.646592e+04 0.000000e+00 3.803618e+05 0.00000 1 74.H;74.N 0 0 0 >> 40 150.081 202.217 2.000 2.000 8.297 123.206 1327.572 651.677 2.901 4.231 25.662 13.637 149 151 201 203 1.016359e+05 0.000000e+00 6.700382e+05 0.00000 1 48.H;48.N 0 0 0 >> 42 164.679 220.163 2.000 2.000 8.082 122.255 1456.699 709.509 2.425 3.881 21.449 12.507 163 165 219 221 1.301515e+05 0.000000e+00 7.807261e+05 0.00000 1 36.H;36.N 0 0 0 >> 43 119.310 252.810 2.000 2.000 8.751 120.523 1055.377 814.721 2.907 4.222 25.718 13.605 118 120 251 253 3.762150e+04 0.000000e+00 2.509820e+05 0.00000 1 27.H;27.N 0 0 0 >> 44 118.964 268.903 2.000 2.000 8.756 119.670 1052.317 866.583 2.757 4.739 24.385 15.271 117 119 267 269 8.368700e+04 0.000000e+00 5.482478e+05 0.00000 1 30.H;30.N 0 0 0 >> 45 127.039 219.058 2.000 2.000 8.637 122.313 1123.750 705.950 2.625 4.002 23.223 12.897 126 128 218 220 9.590895e+04 0.000000e+00 5.938664e+05 0.00000 1 47.H;47.N 0 0 0 >> 46 127.881 241.483 2.000 2.000 8.625 121.124 1131.198 778.215 2.407 4.003 21.287 12.900 126 128 240 242 1.283857e+05 0.000000e+00 7.647322e+05 0.00000 1 51.H;51.N 0 0 0 >> 47 136.287 209.104 2.000 2.000 8.501 122.841 1205.551 673.871 2.427 3.913 21.464 12.611 135 137 208 210 1.190590e+05 0.000000e+00 7.265702e+05 0.00000 1 53.H;53.N 0 0 0 >> 48 132.259 255.209 2.000 2.000 8.560 120.396 1169.924 822.450 3.172 4.246 28.057 13.684 131 133 254 256 1.333929e+05 0.000000e+00 9.064115e+05 0.00000 1 78.H;78.N 0 0 0 >> 49 135.694 262.209 2.000 2.000 8.510 120.025 1200.307 845.011 2.892 4.088 25.577 13.175 134 136 261 263 8.564671e+04 0.000000e+00 5.622660e+05 0.00000 1 49.H;49.N 0 0 0 >> 50 98.369 282.337 2.000 2.000 9.060 118.957 870.137 909.874 2.608 4.494 23.073 14.483 97 99 281 283 9.229062e+04 0.000000e+00 5.998215e+05 0.00000 1 40.H;40.N 0 0 0 >> 52 78.278 264.138 2.000 2.000 9.357 119.922 692.418 851.226 2.798 6.350 24.749 20.463 77 79 263 265 4.106912e+04 0.000000e+00 2.804646e+05 0.00000 1 69.H;69.N 0 0 0 >> 54 150.819 251.195 2.000 2.000 8.286 120.609 1334.094 809.515 2.765 4.084 24.459 13.161 149 151 250 252 1.094776e+05 0.000000e+00 7.026136e+05 0.00000 1 54.H;54.N 0 0 0 >> 57 150.027 276.688 2.000 2.000 8.298 119.257 1327.094 891.669 7.653 5.511 67.698 17.761 149 151 275 277 3.461330e+04 0.000000e+00 2.527709e+05 0.00000 1 86.H;86.N 0 0 0 >> 58 154.033 277.938 2.000 2.000 8.239 119.191 1362.527 895.698 2.757 3.933 24.391 12.675 153 155 276 278 1.026175e+05 0.000000e+00 6.447077e+05 0.00000 1 37.H;37.N 0 0 0 >> 60 180.980 245.326 2.000 2.000 7.842 120.920 1600.893 790.601 2.670 6.215 23.619 20.028 179 181 244 246 7.575066e+04 0.000000e+00 5.039671e+05 0.00000 1 73.H;73.N 0 0 0 >> 62 93.416 305.158 2.000 2.000 9.133 117.747 826.325 983.419 2.631 3.998 23.274 12.883 92 94 304 306 8.920291e+04 0.000000e+00 5.729877e+05 0.00000 1 77.H;77.N 0 0 0 >> 63 168.935 318.053 2.000 2.000 8.019 117.063 1494.346 1024.975 2.541 3.954 22.476 12.741 167 169 317 319 1.367884e+05 0.000000e+00 8.338669e+05 0.00000 1 46.H;46.N 0 0 0 >> 64 176.439 340.954 2.000 2.000 7.909 115.849 1560.725 1098.776 2.666 4.896 23.581 15.777 175 177 339 341 6.885371e+04 0.000000e+00 4.608693e+05 0.00000 1 59.H;59.N 0 0 0 >> 65 88.994 225.855 2.000 2.000 9.198 121.953 787.208 727.853 2.825 4.033 24.988 12.996 87 89 224 226 8.988047e+04 0.000000e+00 5.857968e+05 0.00000 1 32.H;32.N 0 0 0 >> 68 104.025 466.299 2.000 2.000 8.977 109.202 920.171 1502.720 3.092 6.511 27.355 20.983 103 105 465 467 5.786534e+04 0.000000e+00 4.207750e+05 0.00000 1 72.H;72.N 0 0 0 >> 69 72.484 106.824 2.000 2.000 9.442 128.265 641.166 344.258 7.525 3.984 66.566 12.838 71 73 105 107 2.241370e+04 0.000000e+00 1.715674e+05 0.00000 1 58.H;58.N 0 0 0 >> 72 132.967 254.334 2.000 2.000 8.550 120.442 1176.184 819.631 3.527 5.061 31.194 16.309 131 133 253 255 9.545794e+04 0.000000e+00 7.160708e+05 0.00000 1 45.H;45.N 0 0 0 >> 76 181.549 507.319 2.000 2.000 7.833 107.026 1605.927 1634.914 5.040 7.994 44.579 25.761 180 182 506 508 6.910975e+03 0.000000e+00 5.546784e+04 0.00000 1 64.H;64.N 0 0 0 >> 80 109.521 156.658 2.000 2.000 8.896 125.622 968.786 504.856 2.773 4.360 24.531 14.051 108 110 155 157 3.399529e+04 0.000000e+00 2.273885e+05 0.00000 1 57.H;57.N 0 0 0 >> 82 164.608 121.585 2.000 2.000 8.083 127.482 1456.069 391.828 2.580 4.059 22.820 13.081 163 165 120 122 1.849916e+05 0.000000e+00 1.178537e+06 0.00000 1 87.H;87.N 0 0 0 >> 83 166.093 125.094 2.000 2.000 8.061 127.296 1469.206 403.134 2.775 7.683 24.548 24.760 165 167 124 126 5.538271e+04 0.000000e+00 4.050055e+05 0.00000 1 56.H;56.N 0 0 0 >> 84 47.724 90.495 2.000 2.000 9.807 129.131 422.154 291.634 4.486 6.665 39.686 21.480 46 48 89 91 9.701065e+03 0.000000e+00 7.477209e+04 0.00000 1 71.H;71.N 0 0 0 >> 92 202.062 410.724 2.000 2.000 7.531 112.149 1787.371 1323.621 2.588 4.436 22.892 14.297 201 203 409 411 8.687495e+04 0.000000e+00 5.562956e+05 0.00000 1 76.HD21;76.ND2 0 0 0 >> 94 240.975 410.310 2.000 2.000 6.957 112.171 2131.583 1322.288 2.664 4.174 23.562 13.452 239 241 409 411 8.443848e+04 0.000000e+00 5.295190e+05 0.00000 1 76.HD22;76.ND2 0 0 0 >> 95 193.016 375.910 2.000 2.000 7.664 113.995 1707.359 1211.429 2.422 4.115 21.423 13.261 192 194 374 376 1.127375e+05 0.000000e+00 6.801960e+05 0.00000 1 71.HD21;71.ND2 0 0 0 >> 96 229.330 375.910 2.000 2.000 7.128 113.995 2028.578 1211.429 2.369 4.145 20.953 13.359 228 230 374 376 1.438988e+05 0.000000e+00 8.709134e+05 0.00000 1 71.HD22;71.ND2 0 0 0 >> 97 204.384 406.477 2.000 2.000 7.496 112.374 1807.915 1309.936 2.617 5.521 23.148 17.791 203 205 405 407 8.008496e+04 0.000000e+00 5.425701e+05 0.00000 1 72.HD21;72.ND2 0 0 0 >> 98 246.382 407.004 2.000 2.000 6.877 112.346 2179.411 1311.634 2.721 5.075 24.071 16.355 245 247 406 408 8.429947e+04 0.000000e+00 5.749298e+05 0.00000 1 72.HD22;72.ND2 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 HN . aliased 2706.776 Hz . . . 120 . . 30684 1 >> 2 . . N 15 N . aliased 1650 Hz . . . 4.76 . . 30684 1 >> >> stop_ >> >>save_ >> ; save_