data_27995 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; chemical shift assignments for phosphorylated RCAN1 residues 89-197 ; _BMRB_accession_number 27995 _BMRB_flat_file_name bmr27995.str _Entry_type original _Submission_date 2019-08-09 _Accession_date 2019-08-09 _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 Peti Wolfgang . . 2 Li Yang . . 3 Page Rebecca . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 170 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-24 update BMRB 'update entry citation' 2020-07-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27994 'RCAN1 residues 89-197' 27996 'calcineurin catalytic subunit A residues 27-348 in complex with RCAN1 128-164' 27997 'RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348' stop_ _Original_release_date 2019-08-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32936779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yang . . 2 Sheftic Sarah R. . 3 Grigoriu Simina . . 4 Schwieters Charles D. . 5 Page Rebecca . . 6 Peti Wolfgang . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science Advances' _Journal_volume 6 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3681 _Page_last 3681 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'phosphorylated RCAN1 residues 89-197' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RCAN1 $phosphorylated_RCAN1_89-197 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_phosphorylated_RCAN1_89-197 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common phosphorylated_RCAN1_89-197 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; GHMLHIGSSHLAPPNPDKQF LIXPPAXPPVGWKQVEDAXP VINYDLLYAISKLGPGEKYE LHAATDXXPSVVITVCESDQ EKEEEEEMERMRRPKPKIIQ TRRPEYXPIHLS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 LEU 5 HIS 6 ILE 7 GLY 8 SER 9 SER 10 HIS 11 LEU 12 ALA 13 PRO 14 PRO 15 ASN 16 PRO 17 ASP 18 LYS 19 GLN 20 PHE 21 LEU 22 ILE 23 SEP 24 PRO 25 PRO 26 ALA 27 SEP 28 PRO 29 PRO 30 VAL 31 GLY 32 TRP 33 LYS 34 GLN 35 VAL 36 GLU 37 ASP 38 ALA 39 TPO 40 PRO 41 VAL 42 ILE 43 ASN 44 TYR 45 ASP 46 LEU 47 LEU 48 TYR 49 ALA 50 ILE 51 SER 52 LYS 53 LEU 54 GLY 55 PRO 56 GLY 57 GLU 58 LYS 59 TYR 60 GLU 61 LEU 62 HIS 63 ALA 64 ALA 65 THR 66 ASP 67 TPO 68 TPO 69 PRO 70 SER 71 VAL 72 VAL 73 ILE 74 THR 75 VAL 76 CYS 77 GLU 78 SER 79 ASP 80 GLN 81 GLU 82 LYS 83 GLU 84 GLU 85 GLU 86 GLU 87 GLU 88 MET 89 GLU 90 ARG 91 MET 92 ARG 93 ARG 94 PRO 95 LYS 96 PRO 97 LYS 98 ILE 99 ILE 100 GLN 101 THR 102 ARG 103 ARG 104 PRO 105 GLU 106 TYR 107 TPO 108 PRO 109 ILE 110 HIS 111 LEU 112 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P53805-2 . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code TPO _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $phosphorylated_RCAN1_89-197 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $phosphorylated_RCAN1_89-197 'recombinant technology' . Escherichia coli . pTHMT 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 $phosphorylated_RCAN1_89-197 0.4 mM '[U-99% 13C; U-99% 15N]' HEPES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with 5 mm TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 283 . 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 protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RCAN1 _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 LEU H H 8.193 0.020 1 2 4 4 LEU CA C 55.271 0.3 1 3 4 4 LEU CB C 42.539 0.3 1 4 4 4 LEU N N 123.623 0.2 1 5 5 5 HIS H H 8.255 0.020 1 6 5 5 HIS CA C 56 0.3 1 7 5 5 HIS CB C 30.33 0.3 1 8 5 5 HIS N N 120.649 0.2 1 9 6 6 ILE H H 7.987 0.020 1 10 6 6 ILE CA C 61.465 0.3 1 11 6 6 ILE CB C 38.622 0.3 1 12 6 6 ILE N N 122.997 0.2 1 13 7 7 GLY H H 8.362 0.020 1 14 7 7 GLY CA C 45.34 0.3 1 15 7 7 GLY N N 113.079 0.2 1 16 8 8 SER H H 8.112 0.020 1 17 8 8 SER CA C 58.505 0.3 1 18 8 8 SER CB C 63.942 0.3 1 19 8 8 SER N N 115.393 0.2 1 20 9 9 SER H H 8.28 0.020 1 21 9 9 SER CA C 58.908 0.3 1 22 9 9 SER CB C 63.62 0.3 1 23 9 9 SER N N 117.834 0.2 1 24 11 11 LEU H H 7.831 0.020 1 25 11 11 LEU CA C 54.811 0.3 1 26 11 11 LEU CB C 42.409 0.3 1 27 11 11 LEU N N 122.941 0.2 1 28 12 12 ALA H H 8.009 0.020 1 29 12 12 ALA CA C 50.505 0.3 1 30 12 12 ALA CB C 18.186 0.3 1 31 12 12 ALA N N 126.167 0.2 1 32 15 15 ASN H H 8.348 0.020 1 33 15 15 ASN CA C 51.236 0.3 1 34 15 15 ASN CB C 38.752 0.3 1 35 15 15 ASN N N 119.541 0.2 1 36 17 17 ASP H H 8.096 0.020 1 37 17 17 ASP CA C 54.788 0.3 1 38 17 17 ASP CB C 41.103 0.3 1 39 17 17 ASP N N 119.241 0.2 1 40 18 18 LYS H H 7.838 0.020 1 41 18 18 LYS CA C 56.563 0.3 1 42 18 18 LYS CB C 32.746 0.3 1 43 18 18 LYS N N 121.018 0.2 1 44 19 19 GLN H H 8.063 0.020 1 45 19 19 GLN CA C 56.421 0.3 1 46 19 19 GLN CB C 29.416 0.3 1 47 19 19 GLN N N 120.467 0.2 1 48 20 20 PHE H H 7.962 0.020 1 49 20 20 PHE CA C 57.605 0.3 1 50 20 20 PHE CB C 39.536 0.3 1 51 20 20 PHE N N 120.14 0.2 1 52 21 21 LEU H H 7.899 0.020 1 53 21 21 LEU CA C 54.879 0.3 1 54 21 21 LEU CB C 42.539 0.3 1 55 21 21 LEU N N 123.459 0.2 1 56 22 22 ILE H H 7.874 0.020 1 57 22 22 ILE CA C 60.754 0.3 1 58 22 22 ILE CB C 39.014 0.3 1 59 22 22 ILE N N 121.798 0.2 1 60 23 23 SEP H H 8.654 0.020 1 61 23 23 SEP CA C 56.09 0.3 1 62 23 23 SEP CB C 64.673 0.3 1 63 23 23 SEP N N 123.345 0.2 1 64 26 26 ALA H H 8.225 0.020 1 65 26 26 ALA CA C 52.268 0.3 1 66 26 26 ALA CB C 19.622 0.3 1 67 26 26 ALA N N 124.709 0.2 1 68 27 27 SEP H H 8.574 0.020 1 69 27 27 SEP CA C 55.995 0.3 1 70 27 27 SEP CB C 64.794 0.3 1 71 27 27 SEP N N 118.297 0.2 1 72 30 30 VAL H H 8.136 0.020 1 73 30 30 VAL CA C 63.122 0.3 1 74 30 30 VAL CB C 32.485 0.3 1 75 30 30 VAL N N 120.718 0.2 1 76 31 31 GLY H H 8.427 0.020 1 77 31 31 GLY CA C 45.34 0.3 1 78 31 31 GLY N N 112.984 0.2 1 79 32 32 TRP H H 7.763 0.020 1 80 32 32 TRP CA C 57.984 0.3 1 81 32 32 TRP CB C 29.546 0.3 1 82 32 32 TRP N N 120.976 0.2 1 83 33 33 LYS H H 7.618 0.020 1 84 33 33 LYS CA C 55.793 0.3 1 85 33 33 LYS CB C 33.66 0.3 1 86 33 33 LYS N N 123.792 0.2 1 87 34 34 GLN H H 8.028 0.020 1 88 34 34 GLN CA C 56.019 0.3 1 89 34 34 GLN CB C 29.22 0.3 1 90 34 34 GLN N N 122.244 0.2 1 91 35 35 VAL H H 8.029 0.020 1 92 35 35 VAL CA C 62.625 0.3 1 93 35 35 VAL CB C 32.797 0.3 1 94 35 35 VAL N N 121.796 0.2 1 95 36 36 GLU H H 8.38 0.020 1 96 36 36 GLU CA C 56.729 0.3 1 97 36 36 GLU CB C 30.395 0.3 1 98 36 36 GLU N N 124.378 0.2 1 99 37 37 ASP H H 8.196 0.020 1 100 37 37 ASP CA C 54.292 0.3 1 101 37 37 ASP CB C 41.168 0.3 1 102 37 37 ASP N N 121.466 0.2 1 103 38 38 ALA H H 7.917 0.020 1 104 38 38 ALA CA C 52.072 0.3 1 105 38 38 ALA CB C 19.949 0.3 1 106 38 38 ALA N N 124.056 0.2 1 107 39 39 TPO H H 9.103 0.020 1 108 39 39 TPO CA C 61.299 0.3 1 109 39 39 TPO CB C 72.769 0.3 1 110 39 39 TPO N N 121.541 0.2 1 111 41 41 VAL H H 8.178 0.020 1 112 41 41 VAL CA C 62.453 0.3 1 113 41 41 VAL CB C 32.615 0.3 1 114 41 41 VAL N N 122.112 0.2 1 115 42 42 ILE H H 8.071 0.020 1 116 42 42 ILE CA C 60.951 0.3 1 117 42 42 ILE CB C 38.883 0.3 1 118 42 42 ILE N N 126.098 0.2 1 119 43 43 ASN H H 8.156 0.020 1 120 43 43 ASN CA C 52.398 0.3 1 121 43 43 ASN CB C 38.665 0.3 1 122 43 43 ASN N N 123.29 0.2 1 123 44 44 TYR H H 8.139 0.020 1 124 44 44 TYR CA C 60.299 0.3 1 125 44 44 TYR CB C 38.361 0.3 1 126 44 44 TYR N N 122.862 0.2 1 127 45 45 ASP H H 8.106 0.020 1 128 45 45 ASP CA C 55.971 0.3 1 129 45 45 ASP CB C 40.777 0.3 1 130 45 45 ASP N N 119.952 0.2 1 131 46 46 LEU H H 7.564 0.020 1 132 46 46 LEU CA C 56.303 0.3 1 133 46 46 LEU CB C 42.082 0.3 1 134 46 46 LEU N N 121.262 0.2 1 135 47 47 LEU H H 7.627 0.020 1 136 47 47 LEU CA C 56.634 0.3 1 137 47 47 LEU CB C 41.821 0.3 1 138 47 47 LEU N N 119.666 0.2 1 139 48 48 TYR H H 7.828 0.020 1 140 48 48 TYR CA C 58.647 0.3 1 141 48 48 TYR CB C 38.23 0.3 1 142 48 48 TYR N N 119.039 0.2 1 143 49 49 ALA H H 7.688 0.020 1 144 49 49 ALA CA C 53.443 0.3 1 145 49 49 ALA CB C 18.773 0.3 1 146 49 49 ALA N N 123.352 0.2 1 147 50 50 ILE H H 7.854 0.020 1 148 50 50 ILE CA C 62.388 0.3 1 149 50 50 ILE CB C 38.557 0.3 1 150 50 50 ILE N N 118.37 0.2 1 151 51 51 SER H H 7.953 0.020 1 152 51 51 SER CA C 59.334 0.3 1 153 51 51 SER CB C 63.628 0.3 1 154 51 51 SER N N 118.308 0.2 1 155 52 52 LYS H H 8.096 0.020 1 156 52 52 LYS CA C 56.269 0.3 1 157 52 52 LYS CB C 30.821 0.3 1 158 52 52 LYS N N 122.797 0.2 1 159 54 54 GLY H H 8.22 0.020 1 160 54 54 GLY CA C 44.606 0.3 1 161 54 54 GLY N N 109.755 0.2 1 162 56 56 GLY H H 8.445 0.020 1 163 56 56 GLY CA C 45.482 0.3 1 164 56 56 GLY N N 110.166 0.2 1 165 57 57 GLU H H 7.8 0.020 1 166 57 57 GLU CA C 56.642 0.3 1 167 57 57 GLU CB C 30.591 0.3 1 168 57 57 GLU N N 120.15 0.2 1 169 58 58 LYS H H 8.328 0.020 1 170 58 58 LYS CA C 55.663 0.3 1 171 58 58 LYS CB C 32.811 0.3 1 172 58 58 LYS N N 122.056 0.2 1 173 61 61 LEU H H 7.828 0.020 1 174 61 61 LEU CA C 55.219 0.3 1 175 61 61 LEU CB C 42.557 0.3 1 176 61 61 LEU N N 121.994 0.2 1 177 62 62 HIS H H 8.238 0.020 1 178 62 62 HIS CA C 55.158 0.3 1 179 62 62 HIS CB C 30.018 0.3 1 180 62 62 HIS N N 119.865 0.2 1 181 63 63 ALA H H 8.196 0.020 1 182 63 63 ALA CA C 52.464 0.3 1 183 63 63 ALA CB C 19.492 0.3 1 184 63 63 ALA N N 125.702 0.2 1 185 64 64 ALA H H 8.297 0.020 1 186 64 64 ALA CA C 52.725 0.3 1 187 64 64 ALA CB C 19.165 0.3 1 188 64 64 ALA N N 123.868 0.2 1 189 65 65 THR H H 7.969 0.020 1 190 65 65 THR CA C 61.702 0.3 1 191 65 65 THR CB C 69.859 0.3 1 192 65 65 THR N N 112.357 0.2 1 193 66 66 ASP H H 8.19 0.020 1 194 66 66 ASP CA C 54.602 0.3 1 195 66 66 ASP CB C 41.012 0.3 1 196 66 66 ASP N N 122.33 0.2 1 197 67 67 TPO H H 7.967 0.020 1 198 67 67 TPO CA C 61.725 0.3 1 199 67 67 TPO CB C 69.797 0.3 1 200 67 67 TPO N N 113.721 0.2 1 201 68 68 TPO H H 8.715 0.020 1 202 68 68 TPO CA C 60.13 0.3 1 203 68 68 TPO CB C 72.705 0.3 1 204 68 68 TPO N N 122.964 0.2 1 205 70 70 SER H H 8.301 0.020 1 206 70 70 SER CA C 58.671 0.3 1 207 70 70 SER CB C 63.743 0.3 1 208 70 70 SER N N 116.723 0.2 1 209 71 71 VAL H H 8.014 0.020 1 210 71 71 VAL CA C 62.554 0.3 1 211 71 71 VAL CB C 33.072 0.3 1 212 71 71 VAL N N 122.244 0.2 1 213 72 72 VAL H H 8.165 0.020 1 214 72 72 VAL CA C 61.931 0.3 1 215 72 72 VAL CB C 32.985 0.3 1 216 72 72 VAL N N 125.639 0.2 1 217 73 73 ILE H H 8.283 0.020 1 218 73 73 ILE CA C 60.625 0.3 1 219 73 73 ILE CB C 38.687 0.3 1 220 73 73 ILE N N 126.839 0.2 1 221 74 74 THR H H 8.223 0.020 1 222 74 74 THR CA C 62.061 0.3 1 223 74 74 THR CB C 69.896 0.3 1 224 74 74 THR N N 120.635 0.2 1 225 75 75 VAL H H 8.199 0.020 1 226 75 75 VAL CA C 62.199 0.3 1 227 75 75 VAL CB C 32.797 0.3 1 228 75 75 VAL N N 123.909 0.2 1 229 76 76 CYS H H 8.431 0.020 1 230 76 76 CYS CA C 58.505 0.3 1 231 76 76 CYS CB C 28.306 0.3 1 232 76 76 CYS N N 124.293 0.2 1 233 77 77 GLU H H 8.571 0.020 1 234 77 77 GLU CA C 57.321 0.3 1 235 77 77 GLU CB C 30.395 0.3 1 236 77 77 GLU N N 124.578 0.2 1 237 78 78 SER H H 8.255 0.020 1 238 78 78 SER CA C 58.671 0.3 1 239 78 78 SER CB C 63.942 0.3 1 240 78 78 SER N N 116.472 0.2 1 241 79 79 ASP H H 8.23 0.020 1 242 79 79 ASP CA C 54.879 0.3 1 243 79 79 ASP CB C 40.711 0.3 1 244 79 79 ASP N N 122.509 0.2 1 245 83 83 GLU H H 8.224 0.020 1 246 83 83 GLU CA C 57.622 0.3 1 247 83 83 GLU CB C 30.004 0.3 1 248 83 83 GLU N N 121.674 0.2 1 249 85 85 GLU H H 8.188 0.020 1 250 85 85 GLU CA C 57.817 0.3 1 251 85 85 GLU CB C 30.079 0.3 1 252 85 85 GLU N N 121.345 0.2 1 253 86 86 GLU H H 8.25 0.020 1 254 86 86 GLU CA C 57.913 0.3 1 255 86 86 GLU CB C 29.894 0.3 1 256 86 86 GLU N N 121.304 0.2 1 257 87 87 GLU H H 8.135 0.020 1 258 87 87 GLU CA C 58.013 0.3 1 259 87 87 GLU CB C 29.612 0.3 1 260 87 87 GLU N N 121.213 0.2 1 261 88 88 MET H H 8.035 0.020 1 262 88 88 MET CA C 57.676 0.3 1 263 88 88 MET CB C 32.419 0.3 1 264 88 88 MET N N 119.227 0.2 1 265 89 89 GLU H H 7.996 0.020 1 266 89 89 GLU CA C 58.268 0.3 1 267 89 89 GLU CB C 29.416 0.3 1 268 89 89 GLU N N 119.952 0.2 1 269 90 90 ARG H H 7.854 0.020 1 270 90 90 ARG CA C 58.363 0.3 1 271 90 90 ARG CB C 30.33 0.3 1 272 90 90 ARG N N 119.52 0.2 1 273 91 91 MET H H 7.79 0.020 1 274 91 91 MET CA C 56.279 0.3 1 275 91 91 MET CB C 32.55 0.3 1 276 91 91 MET N N 117.425 0.2 1 277 92 92 ARG H H 7.68 0.020 1 278 92 92 ARG CA C 56.634 0.3 1 279 92 92 ARG CB C 30.787 0.3 1 280 92 92 ARG N N 119.631 0.2 1 281 93 93 ARG H H 7.799 0.020 1 282 93 93 ARG CA C 54.338 0.3 1 283 93 93 ARG CB C 30.395 0.3 1 284 93 93 ARG N N 122.168 0.2 1 285 95 95 LYS H H 8.322 0.020 1 286 95 95 LYS CA C 54.422 0.3 1 287 95 95 LYS CB C 32.241 0.3 1 288 95 95 LYS N N 123.151 0.2 1 289 97 97 LYS H H 8.261 0.020 1 290 97 97 LYS CA C 56.381 0.3 1 291 97 97 LYS CB C 32.876 0.3 1 292 97 97 LYS N N 122.188 0.2 1 293 98 98 ILE H H 8.078 0.020 1 294 98 98 ILE CA C 60.886 0.3 1 295 98 98 ILE CB C 38.622 0.3 1 296 98 98 ILE N N 123.202 0.2 1 297 99 99 ILE H H 8.207 0.020 1 298 99 99 ILE CA C 60.92 0.3 1 299 99 99 ILE CB C 38.507 0.3 1 300 99 99 ILE N N 126.594 0.2 1 301 100 100 GLN H H 8.409 0.020 1 302 100 100 GLN CA C 55.663 0.3 1 303 100 100 GLN CB C 29.742 0.3 1 304 100 100 GLN N N 125.708 0.2 1 305 101 101 THR H H 8.127 0.020 1 306 101 101 THR CA C 62.151 0.3 1 307 101 101 THR CB C 69.797 0.3 1 308 101 101 THR N N 116.93 0.2 1 309 102 102 ARG H H 8.246 0.020 1 310 102 102 ARG CA C 55.989 0.3 1 311 102 102 ARG CB C 30.983 0.3 1 312 102 102 ARG N N 123.899 0.2 1 313 103 103 ARG H H 8.334 0.020 1 314 103 103 ARG CA C 54.172 0.3 1 315 103 103 ARG CB C 30.199 0.3 1 316 103 103 ARG N N 124.566 0.2 1 317 105 105 GLU H H 8.416 0.020 1 318 105 105 GLU CA C 56.634 0.3 1 319 105 105 GLU CB C 30.199 0.3 1 320 105 105 GLU N N 120.676 0.2 1 321 106 106 TYR H H 8.04 0.020 1 322 106 106 TYR CA C 57.622 0.3 1 323 106 106 TYR CB C 39.079 0.3 1 324 106 106 TYR N N 121.66 0.2 1 325 107 107 TPO H H 7.855 0.020 1 326 107 107 TPO CA C 59.381 0.3 1 327 107 107 TPO CB C 70.092 0.3 1 328 107 107 TPO N N 120.851 0.2 1 329 109 109 ILE H H 7.972 0.020 1 330 109 109 ILE CA C 61.417 0.3 1 331 109 109 ILE CB C 38.818 0.3 1 332 109 109 ILE N N 120.879 0.2 1 333 110 110 HIS H H 8.269 0.020 1 334 110 110 HIS CA C 55.663 0.3 1 335 110 110 HIS CB C 30.395 0.3 1 336 110 110 HIS N N 123.434 0.2 1 337 111 111 LEU H H 8.179 0.020 1 338 111 111 LEU CA C 55.336 0.3 1 339 111 111 LEU CB C 42.409 0.3 1 340 111 111 LEU N N 125.231 0.2 1 341 112 112 SER H H 7.719 0.020 1 342 112 112 SER CA C 60.186 0.3 1 343 112 112 SER CB C 64.804 0.3 1 344 112 112 SER N N 121.847 0.2 1 stop_ save_