data_17571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; (Revised) SOLUTION STRUCTURE OF THE MONOMERIC FORM OF A MUTANT UNLIGANDED BOVINE NEUROPHYSIN, 20 STRUCTURES. ; _BMRB_accession_number 17571 _BMRB_flat_file_name bmr17571.str _Entry_type original _Submission_date 2011-04-01 _Accession_date 2011-04-01 _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 Lee Hunjoong . . 2 Nguyen Tam . . 3 Bracken Clay . . 4 Breslow Esther . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 364 "13C chemical shifts" 169 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17561 'Unliganded Bovine Neurophysin' stop_ _Original_release_date 2012-04-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis of the Dimerization-Induced Increase in Neurophysin-Hormone Affinity: Interplay of Inter-Domain and Inter-Subunit Interactions' _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 Lee Hunjoong . . 2 Naik Mandar . . 3 Bracken Clay . . 4 Breslow Esther . . 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 _Saveframe_category molecular_system _Mol_system_name 'MUTANT UNLIGANDED BOVINE NEUROPHYSIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mutant Unliganded Bovine Neurophysin' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Mutant Unliganded Bovine Neurophysin' _Molecular_mass 9286.461 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; AVLDLDVRTCLPCGPGGKGR CFGPSICCGDELGCFVGTAE ALRCQEENYLPSPCQSGQKP CGSGGRCAAAGICCSPDGCE EDPACDPEAAFS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 VAL 3 LEU 4 ASP 5 LEU 6 ASP 7 VAL 8 ARG 9 THR 10 CYS 11 LEU 12 PRO 13 CYS 14 GLY 15 PRO 16 GLY 17 GLY 18 LYS 19 GLY 20 ARG 21 CYS 22 PHE 23 GLY 24 PRO 25 SER 26 ILE 27 CYS 28 CYS 29 GLY 30 ASP 31 GLU 32 LEU 33 GLY 34 CYS 35 PHE 36 VAL 37 GLY 38 THR 39 ALA 40 GLU 41 ALA 42 LEU 43 ARG 44 CYS 45 GLN 46 GLU 47 GLU 48 ASN 49 TYR 50 LEU 51 PRO 52 SER 53 PRO 54 CYS 55 GLN 56 SER 57 GLY 58 GLN 59 LYS 60 PRO 61 CYS 62 GLY 63 SER 64 GLY 65 GLY 66 ARG 67 CYS 68 ALA 69 ALA 70 ALA 71 GLY 72 ILE 73 CYS 74 CYS 75 SER 76 PRO 77 ASP 78 GLY 79 CYS 80 GLU 81 GLU 82 ASP 83 PRO 84 ALA 85 CYS 86 ASP 87 PRO 88 GLU 89 ALA 90 ALA 91 PHE 92 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17561 "Bovine Neurophysin" 100.00 92 98.91 98.91 1.22e-54 PDB 1L5C "Solution Structure Of The Monomeric Form Of A Mutant Unliganded Bovine Neurophysin, 20 Structures" 100.00 92 100.00 100.00 4.32e-55 PDB 1L5D "Solution Structure Of The Monomeric Form Of A Mutant Unliganded Bovine Neurophysin, Minimized Average Structure" 100.00 92 100.00 100.00 4.32e-55 PDB 2HNU "Crystal Structure Of A Dipeptide Complex Of Bovine Neurophysin-I" 88.04 81 98.77 98.77 1.43e-46 PDB 2HNV "Crystal Structure Of A Dipeptide Complex Of The Q58v Mutant Of Bovine Neurophysin-I" 88.04 81 97.53 97.53 1.47e-45 PDB 2HNW "Crystal Structure Of The F91stop Mutant Of Des1-6 Bovine Neurophysin-I, Unliganded State" 86.96 80 98.75 98.75 8.20e-46 PDB 2LBH "Solution Structure Of The Dimeric Form Of A Unliganded Bovine Neurophysin, Minimized Average Structure" 100.00 92 98.91 98.91 1.22e-54 PDB 2LBN "(Revised) Solution Structure Of The Monomeric Form Of A Mutant Unliganded Bovine Neurophysin, 20 Structures" 100.00 92 100.00 100.00 4.32e-55 DBJ BAK09299 "oxytocin [Bos taurus]" 90.22 85 98.80 98.80 8.68e-48 DBJ BAK09301 "oxytocin [Bos taurus]" 90.22 85 98.80 98.80 8.68e-48 DBJ BAK09303 "oxytocin [Bos taurus]" 90.22 85 98.80 98.80 8.68e-48 EMBL CAA23448 "polyprotein [Bos taurus]" 100.00 111 98.91 98.91 7.89e-55 EMBL CAA23450 "neurophysin I [Bos taurus]" 100.00 94 98.91 98.91 7.65e-55 EMBL CAA25462 "unnamed protein product [Bos taurus]" 100.00 110 98.91 98.91 8.72e-55 EMBL CAJ81049 "oxytocin-neurophysin 1 precursor [Bubalus bubalis]" 100.00 125 97.83 97.83 2.56e-54 GB AAA30680 "oxytocin/neurophysin precursor [Bos taurus]" 100.00 125 98.91 98.91 5.28e-55 GB AAI41998 "Oxytocin, prepropeptide [Bos taurus]" 100.00 125 98.91 98.91 5.28e-55 GB AFU54450 "oxytocin-neurophysin 1 precursor, partial [Bubalus bubalis]" 100.00 111 97.83 97.83 4.65e-54 GB ELK04017 "Vasopressin-neurophysin 2-copeptin [Pteropus alecto]" 81.52 182 97.33 97.33 2.26e-41 PRF 0904308A "oxytocin neurophysin I precursor" 100.00 111 98.91 98.91 7.89e-55 PRF 1005247A "oxytocin neurophysin I precursor" 100.00 125 98.91 98.91 5.28e-55 PRF 1307200B "neurophysin VLDV" 100.00 93 98.91 98.91 1.11e-54 REF NP_789825 "oxytocin-neurophysin 1 preproprotein [Bos taurus]" 100.00 125 98.91 98.91 5.28e-55 REF XP_006042791 "PREDICTED: oxytocin-neurophysin 1 [Bubalus bubalis]" 100.00 172 97.83 97.83 1.28e-54 SP P01175 "RecName: Full=Oxytocin-neurophysin 1; Short=OT-NPI; Contains: RecName: Full=Oxytocin; AltName: Full=Ocytocin; Contains: RecName" 100.00 125 98.91 98.91 5.28e-55 TPG DAA23107 "TPA: oxytocin-neurophysin 1 preproprotein [Bos taurus]" 100.00 125 98.91 98.91 5.28e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity cow 9913 Eukaryota Metazoa Bos taurus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity 'recombinant technology' . Escherichia coli . 'Bl21(de)plys S' T7 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 $entity 1.4 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.4 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 303 . 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 external direct . . . 1 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 nitrogen ppm 0 external direct . . . 1 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 '3D 1H-15N NOESY' '3D HNHA' '3D 1H-13C NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Mutant Unliganded Bovine Neurophysin' _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 2 2 VAL HA H 4.119 . 1 2 2 2 VAL HB H 2.040 . 1 3 2 2 VAL HG1 H 0.939 . 4 4 2 2 VAL CB C 33.047 . 1 5 2 2 VAL CG1 C 21.102 . 2 6 3 3 LEU H H 8.366 . 1 7 3 3 LEU HA H 4.347 . 1 8 3 3 LEU HB2 H 1.591 . 2 9 3 3 LEU HD1 H 0.889 . 4 10 3 3 LEU CA C 55.061 . 1 11 3 3 LEU CB C 42.506 . 1 12 3 3 LEU CD1 C 23.947 . 2 13 3 3 LEU N N 125.794 . 1 14 4 4 ASP H H 8.246 . 1 15 4 4 ASP HA H 4.579 . 1 16 4 4 ASP HB2 H 2.632 . 2 17 4 4 ASP HB3 H 2.585 . 2 18 4 4 ASP CA C 54.212 . 1 19 4 4 ASP CB C 41.108 . 1 20 4 4 ASP N N 121.786 . 1 21 5 5 LEU H H 8.047 . 1 22 5 5 LEU HB2 H 1.758 . 2 23 5 5 LEU HD1 H 0.907 . 4 24 5 5 LEU CB C 42.455 . 1 25 5 5 LEU N N 122.229 . 1 26 6 6 ASP H H 8.344 . 1 27 6 6 ASP HA H 4.588 . 1 28 6 6 ASP HB2 H 2.692 . 2 29 6 6 ASP HB3 H 2.722 . 2 30 6 6 ASP CA C 54.252 . 1 31 6 6 ASP CB C 41.396 . 1 32 6 6 ASP N N 121.265 . 1 33 7 7 VAL H H 7.891 . 1 34 7 7 VAL HA H 4.119 . 1 35 7 7 VAL HB H 2.104 . 1 36 7 7 VAL HG1 H 0.894 . 4 37 7 7 VAL CA C 62.335 . 1 38 7 7 VAL CB C 32.356 . 1 39 7 7 VAL CG1 C 20.706 . 2 40 7 7 VAL N N 119.823 . 1 41 8 8 ARG H H 8.311 . 1 42 8 8 ARG HA H 4.361 . 1 43 8 8 ARG HB2 H 1.801 . 2 44 8 8 ARG HB3 H 1.745 . 2 45 8 8 ARG HG2 H 1.595 . 2 46 8 8 ARG HD2 H 3.237 . 2 47 8 8 ARG HD3 H 3.167 . 2 48 8 8 ARG CA C 56.434 . 1 49 8 8 ARG CB C 30.818 . 1 50 8 8 ARG CD C 43.205 . 1 51 8 8 ARG N N 123.748 . 1 52 9 9 THR H H 8.049 . 1 53 9 9 THR HA H 4.391 . 1 54 9 9 THR HB H 4.187 . 1 55 9 9 THR HG2 H 1.179 . 1 56 9 9 THR CA C 61.561 . 1 57 9 9 THR CB C 69.925 . 1 58 9 9 THR CG2 C 21.957 . 1 59 9 9 THR N N 113.821 . 1 60 11 11 LEU H H 9.087 . 1 61 11 11 LEU HA H 4.470 . 1 62 11 11 LEU HB2 H 1.722 . 2 63 11 11 LEU HG H 1.533 . 1 64 11 11 LEU HD1 H 0.907 . 4 65 11 11 LEU CA C 53.486 . 1 66 11 11 LEU N N 127.459 . 1 67 12 12 PRO HA H 5.023 . 1 68 12 12 PRO HB2 H 1.832 . 2 69 12 12 PRO HB3 H 2.406 . 2 70 12 12 PRO HG2 H 1.985 . 2 71 12 12 PRO HG3 H 1.884 . 2 72 12 12 PRO HD2 H 4.020 . 2 73 12 12 PRO HD3 H 3.609 . 2 74 12 12 PRO CA C 62.171 . 1 75 12 12 PRO CB C 33.154 . 1 76 12 12 PRO CD C 51.204 . 1 77 13 13 CYS H H 7.883 . 1 78 13 13 CYS HA H 4.794 . 1 79 13 13 CYS HB2 H 3.194 . 2 80 13 13 CYS CA C 54.703 . 1 81 13 13 CYS CB C 46.739 . 1 82 13 13 CYS N N 113.507 . 1 83 14 14 GLY H H 8.212 . 1 84 14 14 GLY HA2 H 3.773 . 2 85 14 14 GLY CA C 44.954 . 1 86 14 14 GLY N N 106.063 . 1 87 15 15 PRO HB2 H 2.138 . 2 88 15 15 PRO HG2 H 1.949 . 2 89 15 15 PRO HD2 H 3.384 . 2 90 15 15 PRO HD3 H 3.170 . 2 91 15 15 PRO CD C 49.348 . 1 92 16 16 GLY H H 9.231 . 1 93 16 16 GLY HA2 H 3.943 . 2 94 16 16 GLY CA C 44.617 . 1 95 17 17 GLY H H 8.394 . 1 96 17 17 GLY HA2 H 3.884 . 2 97 17 17 GLY HA3 H 3.463 . 2 98 17 17 GLY CA C 46.533 . 1 99 17 17 GLY N N 108.671 . 1 100 18 18 LYS H H 7.218 . 1 101 18 18 LYS HA H 4.256 . 1 102 18 18 LYS HB2 H 2.026 . 2 103 18 18 LYS HB3 H 1.760 . 2 104 18 18 LYS HG2 H 1.539 . 2 105 18 18 LYS HG3 H 1.453 . 2 106 18 18 LYS HD2 H 1.640 . 2 107 18 18 LYS HE2 H 2.976 . 2 108 18 18 LYS CA C 57.234 . 1 109 18 18 LYS CB C 33.212 . 1 110 18 18 LYS CG C 26.006 . 1 111 18 18 LYS CD C 29.024 . 1 112 18 18 LYS CE C 42.354 . 1 113 18 18 LYS N N 114.903 . 1 114 19 19 GLY H H 8.426 . 1 115 19 19 GLY HA2 H 4.503 . 2 116 19 19 GLY HA3 H 3.343 . 2 117 19 19 GLY CA C 43.967 . 1 118 19 19 GLY N N 108.331 . 1 119 20 20 ARG H H 8.985 . 1 120 20 20 ARG HA H 5.199 . 1 121 20 20 ARG HB2 H 1.721 . 2 122 20 20 ARG HG2 H 1.558 . 2 123 20 20 ARG HD2 H 3.222 . 2 124 20 20 ARG HD3 H 2.981 . 2 125 20 20 ARG CA C 54.230 . 1 126 20 20 ARG CB C 34.053 . 1 127 20 20 ARG CG C 29.778 . 1 128 20 20 ARG N N 118.924 . 1 129 21 21 CYS H H 8.846 . 1 130 21 21 CYS HA H 5.307 . 1 131 21 21 CYS HB2 H 3.024 . 2 132 21 21 CYS HB3 H 2.907 . 2 133 21 21 CYS CA C 55.703 . 1 134 21 21 CYS CB C 38.455 . 1 135 21 21 CYS N N 122.113 . 1 136 22 22 PHE H H 8.949 . 1 137 22 22 PHE HA H 4.391 . 1 138 22 22 PHE HB2 H 2.892 . 2 139 22 22 PHE HB3 H 2.663 . 2 140 22 22 PHE HD2 H 7.047 . 3 141 22 22 PHE HE2 H 7.176 . 3 142 22 22 PHE CA C 58.315 . 1 143 22 22 PHE CB C 41.026 . 1 144 22 22 PHE N N 126.507 . 1 145 23 23 GLY H H 8.039 . 1 146 23 23 GLY HA2 H 3.827 . 2 147 23 23 GLY N N 106.213 . 1 148 24 24 PRO HA H 4.288 . 1 149 24 24 PRO HB2 H 2.166 . 2 150 24 24 PRO HB3 H 1.925 . 2 151 24 24 PRO HG2 H 2.030 . 2 152 24 24 PRO HD2 H 3.825 . 2 153 24 24 PRO HD3 H 3.548 . 2 154 24 24 PRO CB C 31.147 . 1 155 24 24 PRO CD C 50.603 . 1 156 25 25 SER H H 8.041 . 1 157 25 25 SER HA H 4.310 . 1 158 25 25 SER HB2 H 3.935 . 2 159 25 25 SER CA C 58.203 . 1 160 25 25 SER CB C 63.806 . 1 161 25 25 SER N N 110.487 . 1 162 26 26 ILE H H 7.405 . 1 163 26 26 ILE HA H 4.950 . 1 164 26 26 ILE HB H 1.550 . 1 165 26 26 ILE HG12 H 1.270 . 4 166 26 26 ILE HG2 H 0.874 . 4 167 26 26 ILE HD1 H 0.825 . 1 168 26 26 ILE CA C 60.995 . 1 169 26 26 ILE CG2 C 19.891 . 1 170 26 26 ILE CD1 C 14.708 . 1 171 26 26 ILE N N 118.170 . 1 172 27 27 CYS H H 8.835 . 1 173 27 27 CYS HA H 5.445 . 1 174 27 27 CYS HB2 H 2.820 . 2 175 27 27 CYS CA C 54.318 . 1 176 27 27 CYS CB C 45.525 . 1 177 27 27 CYS N N 127.447 . 1 178 28 28 CYS H H 9.097 . 1 179 28 28 CYS HA H 6.140 . 1 180 28 28 CYS HB2 H 3.007 . 2 181 28 28 CYS HB3 H 2.599 . 2 182 28 28 CYS CA C 55.597 . 1 183 28 28 CYS CB C 50.803 . 1 184 28 28 CYS N N 124.211 . 1 185 29 29 GLY H H 8.748 . 1 186 29 29 GLY HA2 H 4.771 . 2 187 29 29 GLY HA3 H 4.019 . 2 188 29 29 GLY CA C 45.660 . 1 189 29 29 GLY N N 108.586 . 1 190 30 30 ASP H H 8.197 . 1 191 30 30 ASP HA H 4.690 . 1 192 30 30 ASP HB2 H 2.679 . 2 193 30 30 ASP N N 119.482 . 1 194 31 31 GLU H H 8.868 . 1 195 31 31 GLU HA H 4.260 . 1 196 31 31 GLU HB2 H 2.133 . 2 197 31 31 GLU HB3 H 1.993 . 2 198 31 31 GLU HG2 H 2.280 . 2 199 31 31 GLU CA C 57.953 . 1 200 31 31 GLU N N 116.612 . 1 201 32 32 LEU H H 7.487 . 1 202 32 32 LEU HA H 4.296 . 1 203 32 32 LEU HB2 H 1.678 . 2 204 32 32 LEU HG H 1.562 . 1 205 32 32 LEU HD1 H 0.889 . 4 206 32 32 LEU CA C 55.271 . 1 207 32 32 LEU CB C 44.538 . 1 208 32 32 LEU CD1 C 24.951 . 2 209 32 32 LEU CD2 C 23.957 . 2 210 32 32 LEU N N 117.040 . 1 211 33 33 GLY H H 7.907 . 1 212 33 33 GLY HA2 H 4.076 . 2 213 33 33 GLY HA3 H 3.580 . 2 214 33 33 GLY CA C 44.679 . 1 215 33 33 GLY N N 106.889 . 1 216 34 34 CYS H H 8.215 . 1 217 34 34 CYS HA H 5.449 . 1 218 34 34 CYS HB2 H 2.613 . 2 219 34 34 CYS HB3 H 2.449 . 2 220 34 34 CYS CA C 55.595 . 1 221 34 34 CYS CB C 46.947 . 1 222 34 34 CYS N N 116.175 . 1 223 35 35 PHE H H 9.224 . 1 224 35 35 PHE HA H 4.620 . 1 225 35 35 PHE HB2 H 3.288 . 2 226 35 35 PHE HB3 H 2.654 . 2 227 35 35 PHE HD2 H 7.080 . 3 228 35 35 PHE HZ H 7.177 . 1 229 35 35 PHE CA C 57.007 . 1 230 35 35 PHE CB C 40.732 . 1 231 35 35 PHE N N 122.727 . 1 232 36 36 VAL H H 8.704 . 1 233 36 36 VAL HA H 4.873 . 1 234 36 36 VAL HB H 2.009 . 1 235 36 36 VAL HG1 H 0.844 . 4 236 36 36 VAL HG2 H 0.792 . 4 237 36 36 VAL CA C 60.580 . 1 238 36 36 VAL CG2 C 20.958 . 2 239 36 36 VAL N N 123.504 . 1 240 37 37 GLY H H 9.250 . 1 241 37 37 GLY HA2 H 4.069 . 2 242 37 37 GLY HA3 H 3.895 . 2 243 37 37 GLY CA C 46.413 . 1 244 37 37 GLY N N 112.570 . 1 245 38 38 THR H H 6.734 . 1 246 38 38 THR HA H 4.542 . 1 247 38 38 THR HB H 4.702 . 1 248 38 38 THR HG2 H 1.290 . 1 249 38 38 THR CB C 71.140 . 1 250 38 38 THR CG2 C 22.427 . 1 251 38 38 THR N N 106.902 . 1 252 39 39 ALA H H 9.183 . 1 253 39 39 ALA HA H 3.995 . 1 254 39 39 ALA HB H 1.373 . 1 255 39 39 ALA CB C 18.270 . 1 256 40 40 GLU H H 8.957 . 1 257 40 40 GLU HA H 3.862 . 1 258 40 40 GLU HB2 H 1.267 . 2 259 40 40 GLU HG2 H 1.857 . 2 260 40 40 GLU CA C 59.944 . 1 261 40 40 GLU CB C 29.718 . 1 262 40 40 GLU CG C 36.691 . 1 263 40 40 GLU N N 116.001 . 1 264 41 41 ALA H H 7.648 . 1 265 41 41 ALA HA H 4.401 . 1 266 41 41 ALA HB H 1.268 . 1 267 41 41 ALA CA C 51.208 . 1 268 41 41 ALA CB C 20.156 . 1 269 41 41 ALA N N 117.808 . 1 270 42 42 LEU H H 7.487 . 1 271 42 42 LEU HA H 4.103 . 1 272 42 42 LEU HB2 H 1.753 . 2 273 42 42 LEU HG H 1.636 . 1 274 42 42 LEU HD1 H 0.838 . 4 275 42 42 LEU CA C 58.688 . 1 276 42 42 LEU CG C 27.207 . 1 277 42 42 LEU N N 121.657 . 1 278 43 43 ARG H H 8.545 . 1 279 43 43 ARG HA H 4.154 . 1 280 43 43 ARG HB2 H 1.845 . 2 281 43 43 ARG HG2 H 1.694 . 2 282 43 43 ARG HD2 H 3.271 . 2 283 43 43 ARG CA C 57.953 . 1 284 44 44 CYS H H 7.896 . 1 285 44 44 CYS HA H 4.801 . 1 286 44 44 CYS HB2 H 3.809 . 2 287 44 44 CYS HB3 H 2.957 . 2 288 44 44 CYS CA C 53.542 . 1 289 44 44 CYS CB C 34.983 . 1 290 44 44 CYS N N 115.238 . 1 291 45 45 GLN H H 7.883 . 1 292 45 45 GLN HA H 4.282 . 1 293 45 45 GLN HB2 H 2.294 . 2 294 45 45 GLN HB3 H 2.188 . 2 295 45 45 GLN CA C 57.953 . 1 296 45 45 GLN N N 121.045 . 1 297 46 46 GLU H H 7.972 . 1 298 46 46 GLU HA H 4.236 . 1 299 46 46 GLU HB2 H 1.954 . 2 300 46 46 GLU HG2 H 2.050 . 2 301 46 46 GLU CA C 57.203 . 1 302 46 46 GLU N N 117.022 . 1 303 47 47 GLU H H 7.590 . 1 304 47 47 GLU HA H 4.264 . 1 305 47 47 GLU HG2 H 2.172 . 2 306 47 47 GLU CA C 56.001 . 1 307 47 47 GLU N N 120.072 . 1 308 48 48 ASN H H 8.377 . 1 309 48 48 ASN HA H 4.470 . 1 310 48 48 ASN HB2 H 2.561 . 2 311 48 48 ASN HB3 H 2.498 . 2 312 48 48 ASN CA C 53.240 . 1 313 48 48 ASN CB C 40.279 . 1 314 48 48 ASN N N 119.755 . 1 315 49 49 TYR H H 8.337 . 1 316 49 49 TYR HA H 4.496 . 1 317 49 49 TYR HB2 H 3.037 . 2 318 49 49 TYR HB3 H 2.729 . 2 319 49 49 TYR HD2 H 7.051 . 3 320 49 49 TYR HE2 H 7.146 . 3 321 49 49 TYR CA C 58.407 . 1 322 49 49 TYR CB C 39.894 . 1 323 49 49 TYR N N 120.060 . 1 324 50 50 LEU H H 7.785 . 1 325 50 50 LEU HA H 4.567 . 1 326 50 50 LEU HB2 H 1.467 . 2 327 50 50 LEU HG H 1.541 . 1 328 50 50 LEU HD1 H 0.906 . 4 329 50 50 LEU CA C 52.242 . 1 330 50 50 LEU CB C 44.141 . 1 331 50 50 LEU N N 121.117 . 1 332 51 51 PRO HA H 4.300 . 1 333 51 51 PRO HB2 H 2.263 . 2 334 51 51 PRO HB3 H 1.962 . 2 335 51 51 PRO HG2 H 1.943 . 2 336 51 51 PRO HG3 H 1.931 . 2 337 51 51 PRO HD2 H 3.473 . 2 338 51 51 PRO HD3 H 3.270 . 2 339 51 51 PRO CA C 64.216 . 1 340 51 51 PRO CB C 32.171 . 1 341 51 51 PRO CD C 49.120 . 1 342 52 52 SER H H 8.117 . 1 343 52 52 SER HA H 4.497 . 1 344 52 52 SER HB2 H 3.006 . 2 345 52 52 SER CA C 56.726 . 1 346 52 52 SER N N 115.812 . 1 347 53 53 PRO HG2 H 1.825 . 2 348 53 53 PRO HD2 H 3.531 . 2 349 53 53 PRO HD3 H 3.437 . 2 350 53 53 PRO CD C 50.106 . 1 351 54 54 CYS H H 8.064 . 1 352 54 54 CYS HA H 4.226 . 1 353 54 54 CYS HB2 H 3.175 . 2 354 54 54 CYS HB3 H 2.988 . 2 355 54 54 CYS N N 119.884 . 1 356 55 55 GLN H H 8.279 . 1 357 55 55 GLN HA H 4.646 . 1 358 55 55 GLN HB2 H 2.719 . 2 359 55 55 GLN HB3 H 2.638 . 2 360 55 55 GLN CA C 53.593 . 1 361 55 55 GLN CB C 39.230 . 1 362 55 55 GLN N N 117.906 . 1 363 56 56 SER H H 7.979 . 1 364 56 56 SER HA H 4.387 . 1 365 56 56 SER HB2 H 3.871 . 2 366 56 56 SER CA C 58.855 . 1 367 56 56 SER N N 119.299 . 1 368 58 58 GLN H H 8.079 . 1 369 58 58 GLN HA H 4.365 . 1 370 58 58 GLN HB2 H 1.962 . 2 371 58 58 GLN CA C 55.675 . 1 372 58 58 GLN CB C 29.956 . 1 373 58 58 GLN N N 119.263 . 1 374 59 59 LYS H H 8.611 . 1 375 59 59 LYS HA H 4.442 . 1 376 59 59 LYS HB2 H 1.683 . 2 377 59 59 LYS HG2 H 1.451 . 2 378 59 59 LYS HD2 H 1.559 . 2 379 59 59 LYS HE2 H 3.020 . 2 380 59 59 LYS CA C 55.120 . 1 381 59 59 LYS CB C 34.037 . 1 382 59 59 LYS N N 125.131 . 1 383 60 60 PRO HA H 4.871 . 1 384 60 60 PRO HB2 H 2.329 . 2 385 60 60 PRO HB3 H 1.919 . 2 386 60 60 PRO HG2 H 2.037 . 2 387 60 60 PRO HD2 H 3.897 . 2 388 60 60 PRO HD3 H 3.639 . 2 389 60 60 PRO CA C 62.736 . 1 390 60 60 PRO CB C 32.956 . 1 391 60 60 PRO CD C 51.204 . 1 392 61 61 CYS H H 7.776 . 1 393 61 61 CYS HA H 4.617 . 1 394 61 61 CYS HB2 H 3.142 . 2 395 61 61 CYS HB3 H 2.977 . 2 396 61 61 CYS CA C 54.160 . 1 397 61 61 CYS CB C 45.771 . 1 398 61 61 CYS N N 115.892 . 1 399 62 62 GLY H H 9.075 . 1 400 62 62 GLY HA2 H 3.741 . 2 401 62 62 GLY HA3 H 3.662 . 2 402 62 62 GLY CA C 46.937 . 1 403 62 62 GLY N N 108.604 . 1 404 63 63 SER H H 8.854 . 1 405 63 63 SER HA H 4.717 . 1 406 63 63 SER HB2 H 3.889 . 2 407 63 63 SER HB3 H 3.758 . 2 408 63 63 SER CB C 62.229 . 1 409 63 63 SER N N 120.836 . 1 410 64 64 GLY HA2 H 4.031 . 2 411 64 64 GLY HA3 H 3.934 . 2 412 64 64 GLY CA C 45.758 . 1 413 65 65 GLY H H 7.903 . 1 414 65 65 GLY HA2 H 4.695 . 2 415 65 65 GLY HA3 H 3.589 . 2 416 65 65 GLY CA C 44.736 . 1 417 65 65 GLY N N 107.819 . 1 418 66 66 ARG H H 8.700 . 1 419 66 66 ARG HA H 5.128 . 1 420 66 66 ARG HB2 H 1.688 . 2 421 66 66 ARG HB3 H 1.639 . 2 422 66 66 ARG HD2 H 3.121 . 2 423 66 66 ARG HD3 H 3.114 . 2 424 66 66 ARG CA C 54.237 . 1 425 66 66 ARG CB C 34.630 . 1 426 66 66 ARG CD C 43.293 . 1 427 66 66 ARG N N 118.028 . 1 428 67 67 CYS H H 9.041 . 1 429 67 67 CYS HA H 5.172 . 1 430 67 67 CYS HB2 H 3.053 . 2 431 67 67 CYS HB3 H 2.803 . 2 432 67 67 CYS CA C 54.331 . 1 433 67 67 CYS CB C 34.888 . 1 434 67 67 CYS N N 122.716 . 1 435 68 68 ALA H H 8.126 . 1 436 68 68 ALA HA H 3.963 . 1 437 68 68 ALA HB H 0.692 . 1 438 68 68 ALA CA C 52.739 . 1 439 68 68 ALA CB C 21.663 . 1 440 68 68 ALA N N 130.687 . 1 441 69 69 ALA H H 7.814 . 1 442 69 69 ALA HA H 4.229 . 1 443 69 69 ALA HB H 1.187 . 1 444 69 69 ALA CA C 50.336 . 1 445 69 69 ALA CB C 21.874 . 1 446 69 69 ALA N N 116.818 . 1 447 70 70 ALA H H 8.567 . 1 448 70 70 ALA HA H 4.025 . 1 449 70 70 ALA HB H 1.345 . 1 450 70 70 ALA CA C 54.378 . 1 451 70 70 ALA CB C 17.545 . 1 452 70 70 ALA N N 122.449 . 1 453 71 71 GLY H H 7.869 . 1 454 71 71 GLY HA2 H 4.089 . 2 455 71 71 GLY HA3 H 3.568 . 2 456 71 71 GLY CA C 46.461 . 1 457 71 71 GLY N N 110.484 . 1 458 72 72 ILE H H 8.036 . 1 459 72 72 ILE HB H 1.464 . 1 460 72 72 ILE HG12 H 0.890 . 9 461 72 72 ILE HG13 H 1.242 . 9 462 72 72 ILE HG2 H 0.648 . 4 463 72 72 ILE HD1 H 0.611 . 1 464 72 72 ILE CA C 60.532 . 1 465 72 72 ILE CB C 40.559 . 1 466 72 72 ILE CG1 C 26.818 . 1 467 72 72 ILE CG2 C 19.684 . 1 468 72 72 ILE CD1 C 12.216 . 1 469 72 72 ILE N N 122.397 . 1 470 73 73 CYS H H 9.018 . 1 471 73 73 CYS HA H 5.048 . 1 472 73 73 CYS HB2 H 3.122 . 2 473 73 73 CYS HB3 H 3.013 . 2 474 73 73 CYS CA C 54.953 . 1 475 73 73 CYS CB C 45.463 . 1 476 73 73 CYS N N 126.325 . 1 477 74 74 CYS H H 8.894 . 1 478 74 74 CYS HA H 5.540 . 1 479 74 74 CYS HB2 H 2.793 . 2 480 74 74 CYS HB3 H 2.523 . 2 481 74 74 CYS CA C 56.355 . 1 482 74 74 CYS CB C 46.616 . 1 483 74 74 CYS N N 126.806 . 1 484 75 75 SER H H 9.258 . 1 485 75 75 SER HA H 5.002 . 1 486 75 75 SER HB2 H 4.268 . 2 487 75 75 SER HB3 H 3.800 . 2 488 75 75 SER CA C 56.929 . 1 489 75 75 SER CB C 65.189 . 1 490 75 75 SER N N 123.680 . 1 491 76 76 PRO HA H 4.352 . 1 492 76 76 PRO HB2 H 2.224 . 2 493 76 76 PRO HB3 H 1.868 . 2 494 76 76 PRO HD2 H 3.833 . 2 495 76 76 PRO CA C 65.745 . 1 496 76 76 PRO CB C 32.099 . 1 497 77 77 ASP H H 7.752 . 1 498 77 77 ASP HA H 4.656 . 1 499 77 77 ASP HB2 H 2.726 . 2 500 77 77 ASP HB3 H 2.332 . 2 501 77 77 ASP CA C 54.671 . 1 502 77 77 ASP CB C 41.891 . 1 503 77 77 ASP N N 112.440 . 1 504 78 78 GLY H H 7.736 . 1 505 78 78 GLY HA2 H 4.519 . 2 506 78 78 GLY HA3 H 3.615 . 2 507 78 78 GLY CA C 44.938 . 1 508 78 78 GLY N N 108.295 . 1 509 79 79 CYS H H 8.536 . 1 510 79 79 CYS HA H 5.771 . 1 511 79 79 CYS HB2 H 2.839 . 2 512 79 79 CYS HB3 H 2.562 . 2 513 79 79 CYS CA C 55.745 . 1 514 79 79 CYS CB C 47.298 . 1 515 79 79 CYS N N 117.388 . 1 516 80 80 GLU H H 8.890 . 1 517 80 80 GLU HA H 4.615 . 1 518 80 80 GLU HB2 H 2.023 . 2 519 80 80 GLU HG2 H 2.151 . 2 520 80 80 GLU HG3 H 2.122 . 2 521 80 80 GLU CA C 54.306 . 1 522 80 80 GLU CG C 34.206 . 1 523 80 80 GLU N N 120.153 . 1 524 81 81 GLU H H 8.708 . 1 525 81 81 GLU HA H 4.501 . 1 526 81 81 GLU HB2 H 1.931 . 2 527 81 81 GLU HB3 H 1.996 . 2 528 81 81 GLU HG2 H 2.249 . 2 529 81 81 GLU HG3 H 2.170 . 2 530 81 81 GLU CA C 57.449 . 1 531 81 81 GLU CB C 29.456 . 1 532 81 81 GLU CG C 37.057 . 1 533 81 81 GLU N N 122.527 . 1 534 82 82 ASP H H 8.166 . 1 535 82 82 ASP HA H 4.932 . 1 536 82 82 ASP HB2 H 2.537 . 2 537 82 82 ASP HB3 H 2.391 . 2 538 82 82 ASP CA C 51.454 . 1 539 82 82 ASP CB C 45.463 . 1 540 82 82 ASP N N 122.896 . 1 541 83 83 PRO HA H 4.482 . 1 542 83 83 PRO HB2 H 2.396 . 2 543 83 83 PRO HB3 H 2.014 . 2 544 83 83 PRO HG2 H 1.989 . 2 545 83 83 PRO HG3 H 2.022 . 2 546 83 83 PRO HD2 H 4.023 . 2 547 83 83 PRO HD3 H 3.761 . 2 548 83 83 PRO CA C 64.102 . 1 549 83 83 PRO CB C 32.443 . 1 550 83 83 PRO CG C 27.388 . 1 551 83 83 PRO CD C 51.692 . 1 552 84 84 ALA H H 8.968 . 1 553 84 84 ALA HA H 4.156 . 1 554 84 84 ALA HB H 1.359 . 1 555 84 84 ALA CA C 54.138 . 1 556 84 84 ALA CB C 18.482 . 1 557 84 84 ALA N N 122.647 . 1 558 85 85 CYS H H 8.040 . 1 559 85 85 CYS HA H 4.997 . 1 560 85 85 CYS HB2 H 3.447 . 2 561 85 85 CYS HB3 H 2.458 . 2 562 85 85 CYS CA C 52.078 . 1 563 85 85 CYS CB C 35.985 . 1 564 85 85 CYS N N 112.661 . 1 565 87 87 PRO HA H 4.380 . 1 566 87 87 PRO HB2 H 2.333 . 2 567 87 87 PRO HB3 H 1.941 . 2 568 87 87 PRO HG2 H 2.106 . 2 569 87 87 PRO HD2 H 3.794 . 2 570 87 87 PRO CA C 63.995 . 1 571 87 87 PRO CB C 32.426 . 1 572 87 87 PRO CD C 50.954 . 1 573 88 88 GLU H H 8.508 . 1 574 88 88 GLU HA H 4.210 . 1 575 88 88 GLU HB2 H 2.079 . 2 576 88 88 GLU HB3 H 1.915 . 2 577 88 88 GLU HG2 H 2.245 . 2 578 88 88 GLU HG3 H 2.298 . 2 579 88 88 GLU CA C 56.756 . 1 580 88 88 GLU CB C 29.877 . 1 581 88 88 GLU CG C 36.753 . 1 582 88 88 GLU N N 119.738 . 1 583 89 89 ALA H H 8.032 . 1 584 89 89 ALA HA H 4.268 . 1 585 89 89 ALA HB H 1.341 . 1 586 89 89 ALA CA C 52.379 . 1 587 89 89 ALA CB C 19.324 . 1 588 89 89 ALA N N 124.541 . 1 589 90 90 ALA H H 8.079 . 1 590 90 90 ALA HA H 4.266 . 1 591 90 90 ALA HB H 1.248 . 1 592 90 90 ALA CA C 52.371 . 1 593 90 90 ALA CB C 19.324 . 1 594 90 90 ALA N N 123.046 . 1 595 91 91 PHE H H 8.076 . 1 596 91 91 PHE HA H 4.698 . 1 597 91 91 PHE HB2 H 3.175 . 2 598 91 91 PHE HB3 H 3.052 . 2 599 91 91 PHE CA C 57.684 . 1 600 91 91 PHE CB C 39.628 . 1 601 91 91 PHE N N 119.192 . 1 602 92 92 SER H H 7.773 . 1 603 92 92 SER HA H 4.234 . 1 604 92 92 SER HB2 H 3.876 . 2 605 92 92 SER CA C 60.203 . 1 606 92 92 SER CB C 65.255 . 1 607 92 92 SER N N 122.412 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 3 '3,3' '9,9,9' '23,23,23' '36,36,36' '64,64,64' '165,166,166,166' '205,205,205' '235,235,235,236,236,236' '274,274,274' '328,328,328' '462,462,462' stop_ save_