data_6920 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Mid1 BBox 1 ; _BMRB_accession_number 6920 _BMRB_flat_file_name bmr6920.str _Entry_type original _Submission_date 2005-12-08 _Accession_date 2005-12-09 _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 Massiah Michael A. . 2 Simmons Brandi N. . 3 Short Keiran M. . 4 Cox Tim C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 359 "13C chemical shifts" 174 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-27 original author . stop_ _Original_release_date 2006-04-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the RBCC/TRIM B-box1 Domain of Human MID1: B-box with a RING ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16529770 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Massiah Michael A. . 2 Simmons Brandi N. . 3 Short Keiran M. . 4 Cox Tim C. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 358 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 532 _Page_last 545 _Year 2006 _Details . loop_ _Keyword B-box Midline-1 'Ring Finger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Midline-1 B-box Type 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Midline-1 B-box Type 1' $Mid-1_B-box_1 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight 9030 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Midline-1 B-box Type 1' 2 'ZINC (II) ION, 1' 2 'ZINC (II) ION, 2' stop_ loop_ _Biological_function 'binding alpha-4' 'ubiqutin E3 ligase' stop_ _Database_query_date . _Details 'B-box 1 zinc-binding domain of Midline-1.' save_ ######################## # Monomeric polymers # ######################## save_Mid-1_B-box_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'B-box 1 type 1' _Molecular_mass 8620 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'binds alpha-4' 'ubiquitin E3 ligase' stop_ _Details 'all cysteines are bound to zinc atoms' ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; QKASVSGPNSPSETRRERAF DANTMTSAEKVLCQFCDQDP AQDAVKTCVTCEVSYCDECL KATHPNKKPFTGHRLIEP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 87 GLN 2 88 LYS 3 89 ALA 4 90 SER 5 91 VAL 6 92 SER 7 93 GLY 8 94 PRO 9 95 ASN 10 96 SER 11 97 PRO 12 98 SER 13 99 GLU 14 100 THR 15 101 ARG 16 102 ARG 17 103 GLU 18 104 ARG 19 105 ALA 20 106 PHE 21 107 ASP 22 108 ALA 23 109 ASN 24 110 THR 25 111 MET 26 112 THR 27 113 SER 28 114 ALA 29 115 GLU 30 116 LYS 31 117 VAL 32 118 LEU 33 119 CYS 34 120 GLN 35 121 PHE 36 122 CYS 37 123 ASP 38 124 GLN 39 125 ASP 40 126 PRO 41 127 ALA 42 128 GLN 43 129 ASP 44 130 ALA 45 131 VAL 46 132 LYS 47 133 THR 48 134 CYS 49 135 VAL 50 136 THR 51 137 CYS 52 138 GLU 53 139 VAL 54 140 SER 55 141 TYR 56 142 CYS 57 143 ASP 58 144 GLU 59 145 CYS 60 146 LEU 61 147 LYS 62 148 ALA 63 149 THR 64 150 HIS 65 151 PRO 66 152 ASN 67 153 LYS 68 154 LYS 69 155 PRO 70 156 PHE 71 157 THR 72 158 GLY 73 159 HIS 74 160 ARG 75 161 LEU 76 162 ILE 77 163 GLU 78 164 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Mid-1_B-box_1 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_type _Vector_name $Mid-1_B-box_1 'recombinant technology' 'E. coli' . . . 'GST fusion' 'pGEX 4T-2' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Mid-1_B-box_1 0.75 mM 0.5 1 '[U-13C; U-15N]' $ZN . mM . . . Tris 50 mM . . . NaCl 300 mM . . . stop_ 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_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HMQC-NOE-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-NOE-HSQC _Sample_label $sample_1 save_ save_15N-HSQC-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC-NOESY _Sample_label $sample_1 save_ save_13C-HSQC-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC-NOESY _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 294 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Midline-1 B-box Type 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 87 1 GLN H H 8.52 0.05 1 2 87 1 GLN HA H 4.39 0.05 1 3 87 1 GLN HB2 H 2.12 0.05 2 4 87 1 GLN HB3 H 2.03 0.05 2 5 87 1 GLN HG2 H 2.41 0.05 1 6 87 1 GLN HG3 H 2.41 0.05 1 7 87 1 GLN CA C 55.87 0.15 1 8 87 1 GLN CB C 29.69 0.15 1 9 87 1 GLN N N 125 0.15 1 10 88 2 LYS H H 8.1 0.05 1 11 88 2 LYS HA H 4.4 0.05 1 12 88 2 LYS HB2 H 2.41 0.05 1 13 88 2 LYS HG2 H 2.12 0.05 2 14 88 2 LYS HG3 H 2.03 0.05 2 15 88 2 LYS CA C 59.91 0.15 1 16 88 2 LYS CB C 33.88 0.15 1 17 88 2 LYS N N 129.3 0.15 1 18 89 3 ALA H H 8.08 0.05 1 19 89 3 ALA HA H 4.28 0.05 1 20 89 3 ALA HB H 1.42 0.05 1 21 89 3 ALA CA C 52.7 0.15 1 22 89 3 ALA CB C 19.4 0.15 1 23 89 3 ALA N N 131.6 0.15 1 24 90 4 SER H H 8.36 0.05 1 25 90 4 SER CA C 58.29 0.15 1 26 90 4 SER CB C 63.89 0.15 1 27 90 4 SER N N 115.5 0.15 1 28 91 5 VAL H H 8.21 0.05 1 29 91 5 VAL HA H 4.3 0.05 1 30 91 5 VAL HB H 2.21 0.05 1 31 91 5 VAL HG1 H 0.98 0.05 2 32 91 5 VAL HG2 H 0.98 0.05 2 33 91 5 VAL CA C 62.3 0.15 1 34 91 5 VAL CB C 32.65 0.15 1 35 91 5 VAL N N 121.1 0.15 1 36 92 6 SER H H 8.37 0.05 1 37 92 6 SER CA C 58.32 0.15 1 38 92 6 SER CB C 64.11 0.15 1 39 92 6 SER N N 119 0.15 1 40 93 7 GLY H H 8.29 0.05 1 41 93 7 GLY HA2 H 4.12 0.05 1 42 93 7 GLY HA3 H 4.12 0.05 1 43 93 7 GLY CA C 45.23 0.15 1 44 93 7 GLY N N 111.1 0.15 1 45 94 8 PRO HA H 4.46 0.05 1 46 94 8 PRO HB2 H 0.98 0.05 2 47 94 8 PRO HB3 H 1.98 0.05 2 48 94 8 PRO HG2 H 3.64 0.05 1 49 94 8 PRO HG3 H 3.64 0.05 1 50 94 8 PRO CA C 63.6 0.15 1 51 94 8 PRO CB C 32.18 0.15 1 52 95 9 ASN H H 8.59 0.05 1 53 95 9 ASN HA H 4.77 0.05 1 54 95 9 ASN HB2 H 2.88 0.05 2 55 95 9 ASN HB3 H 2.77 0.05 2 56 95 9 ASN HD21 H 7.64 0.05 2 57 95 9 ASN HD22 H 6.97 0.05 2 58 95 9 ASN CA C 53.3 0.15 1 59 95 9 ASN CB C 39.2 0.15 1 60 95 9 ASN N N 118.4 0.15 1 61 95 9 ASN ND2 N 113.4 0.05 1 62 96 10 SER H H 8.2 0.05 1 63 96 10 SER HA H 4.88 0.05 1 64 96 10 SER HB2 H 3.92 0.05 1 65 96 10 SER HB3 H 3.92 0.05 1 66 96 10 SER CA C 56.74 0.15 1 67 96 10 SER CB C 63.39 0.15 1 68 96 10 SER N N 117.3 0.15 1 69 98 12 SER HA H 4.41 0.05 1 70 98 12 SER HB2 H 3.91 0.05 2 71 98 12 SER CA C 58.89 0.15 1 72 98 12 SER CB C 63.77 0.15 1 73 99 13 GLU H H 8.42 0.05 1 74 99 13 GLU HA H 4.5 0.05 1 75 99 13 GLU HB2 H 2.08 0.05 2 76 99 13 GLU CA C 56.94 0.15 1 77 99 13 GLU CB C 30.75 0.15 1 78 99 13 GLU N N 122.7 0.15 1 79 100 14 THR H H 8.2 0.05 1 80 100 14 THR HA H 4.34 0.05 1 81 100 14 THR HB H 4.24 0.05 1 82 100 14 THR HG2 H 1.25 0.05 1 83 100 14 THR CA C 62.44 0.15 1 84 100 14 THR CB C 69.78 0.15 1 85 100 14 THR N N 115.3 0.15 1 86 101 15 ARG H H 8.35 0.05 1 87 101 15 ARG HA H 4.32 0.05 1 88 101 15 ARG HB2 H 1.81 0.05 2 89 101 15 ARG HB3 H 1.63 0.05 2 90 101 15 ARG HG2 H 1.42 0.05 1 91 101 15 ARG HG3 H 1.42 0.05 1 92 101 15 ARG HD2 H 3.2 0.05 1 93 101 15 ARG HD3 H 3.2 0.05 1 94 101 15 ARG CA C 56.39 0.15 1 95 101 15 ARG CB C 30.89 0.15 1 96 101 15 ARG N N 123.9 0.15 1 97 102 16 ARG H H 8.39 0.05 1 98 102 16 ARG CA C 56.39 0.15 1 99 102 16 ARG CB C 30.89 0.15 1 100 102 16 ARG N N 122.9 0.15 1 101 103 17 GLU CA C 56.96 0.15 1 102 103 17 GLU CB C 30.67 0.15 1 103 104 18 ARG H H 8.42 0.05 1 104 104 18 ARG HA H 4.37 0.05 1 105 104 18 ARG HB2 H 2.08 0.05 2 106 104 18 ARG CA C 56.23 0.15 1 107 104 18 ARG CB C 31.02 0.15 1 108 104 18 ARG N N 123.1 0.15 1 109 105 19 ALA H H 8.31 0.05 1 110 105 19 ALA HA H 4.34 0.05 1 111 105 19 ALA HB H 1.38 0.05 1 112 105 19 ALA CA C 52.68 0.15 1 113 105 19 ALA CB C 19.53 0.15 1 114 105 19 ALA N N 125.2 0.15 1 115 106 20 PHE H H 8.2 0.05 1 116 106 20 PHE HA H 4.6 0.05 1 117 106 20 PHE HB2 H 3.15 0.05 2 118 106 20 PHE HB3 H 3.1 0.05 2 119 106 20 PHE HD1 H 7.24 0.05 1 120 106 20 PHE HD2 H 7.24 0.05 1 121 106 20 PHE CA C 57.94 0.15 1 122 106 20 PHE CB C 40 0.15 1 123 106 20 PHE N N 119.3 0.15 1 124 107 21 ASP H H 8.17 0.05 1 125 107 21 ASP HA H 4.57 0.05 1 126 107 21 ASP HB2 H 2.68 0.05 2 127 107 21 ASP HB3 H 2.58 0.05 2 128 107 21 ASP CA C 53.88 0.15 1 129 107 21 ASP CB C 41.72 0.15 1 130 107 21 ASP N N 122.5 0.15 1 131 108 22 ALA H H 8.3 0.05 1 132 108 22 ALA HA H 4.26 0.05 1 133 108 22 ALA HB H 1.46 0.05 1 134 108 22 ALA CA C 53.33 0.15 1 135 108 22 ALA CB C 19.44 0.15 1 136 108 22 ALA N N 125.1 0.15 1 137 109 23 ASN H H 8.49 0.05 1 138 109 23 ASN HA H 4.75 0.05 1 139 109 23 ASN HB2 H 2.88 0.05 2 140 109 23 ASN HB3 H 2.78 0.05 2 141 109 23 ASN HD21 H 7.75 0.05 2 142 109 23 ASN HD22 H 6.96 0.05 2 143 109 23 ASN CA C 53.98 0.15 1 144 109 23 ASN CB C 39.08 0.15 1 145 109 23 ASN N N 116.7 0.15 1 146 109 23 ASN ND2 N 113.3 0.05 1 147 110 24 THR H H 7.95 0.05 1 148 110 24 THR HA H 4.31 0.05 1 149 110 24 THR HB H 4.08 0.05 1 150 110 24 THR CA C 62.24 0.15 1 151 110 24 THR CB C 69.81 0.15 1 152 110 24 THR N N 113.3 0.15 1 153 111 25 MET H H 8.3 0.05 1 154 111 25 MET HA H 4.35 0.05 1 155 111 25 MET HB2 H 1.77 0.05 2 156 111 25 MET CA C 55.96 0.15 1 157 111 25 MET CB C 33.19 0.15 1 158 111 25 MET N N 122.5 0.15 1 159 112 26 THR H H 8.19 0.05 1 160 112 26 THR HA H 4.32 0.05 1 161 112 26 THR HB H 4.26 0.05 1 162 112 26 THR HG2 H 1.25 0.05 1 163 112 26 THR CA C 61.91 0.15 1 164 112 26 THR CB C 69.96 0.15 1 165 112 26 THR N N 115.1 0.15 1 166 113 27 SER H H 8.39 0.05 1 167 113 27 SER HA H 4.55 0.05 1 168 113 27 SER HB2 H 3.92 0.05 2 169 113 27 SER CA C 58.38 0.15 1 170 113 27 SER CB C 64.09 0.15 1 171 113 27 SER N N 118.4 0.15 1 172 114 28 ALA H H 8.37 0.05 1 173 114 28 ALA HA H 4.38 0.05 1 174 114 28 ALA HB H 1.44 0.05 1 175 114 28 ALA CA C 52.62 0.15 1 176 114 28 ALA CB C 19.69 0.15 1 177 114 28 ALA N N 126.3 0.15 1 178 115 29 GLU H H 8.32 0.05 1 179 115 29 GLU HA H 4.29 0.05 1 180 115 29 GLU HB2 H 1.94 0.05 2 181 115 29 GLU HG2 H 2.3 0.05 1 182 115 29 GLU HG3 H 2.3 0.05 1 183 115 29 GLU CA C 56.57 0.15 1 184 115 29 GLU CB C 30.69 0.15 1 185 115 29 GLU N N 120.4 0.15 1 186 116 30 LYS H H 8.19 0.05 1 187 116 30 LYS HA H 4.28 0.05 1 188 116 30 LYS HB2 H 1.69 0.05 2 189 116 30 LYS HG2 H 1.4 0.05 1 190 116 30 LYS HG3 H 1.4 0.05 1 191 116 30 LYS CA C 55.83 0.15 1 192 116 30 LYS CB C 33.43 0.15 1 193 116 30 LYS N N 122.8 0.15 1 194 117 31 VAL H H 8.51 0.05 1 195 117 31 VAL HA H 3.98 0.05 1 196 117 31 VAL HB H 1.8 0.05 1 197 117 31 VAL HG1 H 0.96 0.05 1 198 117 31 VAL HG2 H 0.86 0.05 1 199 117 31 VAL CA C 62.89 0.15 1 200 117 31 VAL CB C 32.57 0.15 1 201 117 31 VAL CG1 C 21.2 0.15 1 202 117 31 VAL CG2 C 20.8 0.15 1 203 117 31 VAL N N 124.3 0.15 1 204 118 32 LEU H H 8.33 0.05 1 205 118 32 LEU HA H 4.63 0.05 1 206 118 32 LEU HB2 H 1.64 0.05 2 207 118 32 LEU HB3 H 1.54 0.05 2 208 118 32 LEU HG H 1.71 0.05 1 209 118 32 LEU HD1 H 0.94 0.05 1 210 118 32 LEU HD2 H 0.75 0.05 1 211 118 32 LEU CA C 54.16 0.15 1 212 118 32 LEU CB C 43.33 0.15 1 213 118 32 LEU CG C 26.8 0.15 1 214 118 32 LEU CD1 C 25.3 0.15 1 215 118 32 LEU CD2 C 22.9 0.15 1 216 118 32 LEU N N 128.4 0.15 1 217 119 33 CYS H H 8.78 0.05 1 218 119 33 CYS HA H 3.81 0.05 1 219 119 33 CYS HB2 H 2.72 0.05 1 220 119 33 CYS HB3 H 3.36 0.05 1 221 119 33 CYS CA C 60.65 0.15 1 222 119 33 CYS CB C 32.06 0.15 1 223 119 33 CYS N N 121.2 0.15 1 224 120 34 GLN H H 8.74 0.05 1 225 120 34 GLN HA H 4.42 0.05 1 226 120 34 GLN HB2 H 2.18 0.05 1 227 120 34 GLN HB3 H 2.18 0.05 1 228 120 34 GLN HG2 H 2.56 0.05 1 229 120 34 GLN HG3 H 2.56 0.05 1 230 120 34 GLN CA C 56.77 0.15 1 231 120 34 GLN CB C 31.49 0.15 1 232 120 34 GLN N N 126.7 0.15 1 233 121 35 PHE H H 9.8 0.05 1 234 121 35 PHE HA H 4.48 0.05 1 235 121 35 PHE HB2 H 2.96 0.05 1 236 121 35 PHE HB3 H 3.94 0.05 1 237 121 35 PHE HD1 H 7.69 0.05 1 238 121 35 PHE HD2 H 7.69 0.05 1 239 121 35 PHE HE1 H 6.7 0.05 1 240 121 35 PHE HE2 H 6.7 0.05 1 241 121 35 PHE HZ H 6.48 0.05 1 242 121 35 PHE CA C 61.17 0.15 1 243 121 35 PHE CB C 41.78 0.15 1 244 121 35 PHE N N 127.5 0.15 1 245 122 36 CYS H H 8.74 0.05 1 246 122 36 CYS HA H 4.34 0.05 1 247 122 36 CYS HB2 H 3.09 0.05 1 248 122 36 CYS HB3 H 3.03 0.05 1 249 122 36 CYS CA C 62 0.15 1 250 122 36 CYS CB C 32.64 0.15 1 251 122 36 CYS N N 124.8 0.15 1 252 123 37 ASP H H 8.51 0.05 1 253 123 37 ASP HA H 4.34 0.05 1 254 123 37 ASP HB2 H 2.71 0.05 2 255 123 37 ASP HB3 H 2.64 0.05 2 256 123 37 ASP CA C 53.82 0.15 1 257 123 37 ASP CB C 41.77 0.15 1 258 123 37 ASP N N 121.2 0.15 1 259 124 38 GLN H H 7.91 0.05 1 260 124 38 GLN HA H 4.4 0.05 1 261 124 38 GLN HB2 H 2.12 0.05 2 262 124 38 GLN HB3 H 2.03 0.05 2 263 124 38 GLN HG2 H 2.41 0.05 1 264 124 38 GLN HG3 H 2.41 0.05 1 265 124 38 GLN CA C 55.56 0.15 1 266 124 38 GLN CB C 30.89 0.15 1 267 124 38 GLN N N 119.4 0.15 1 268 125 39 ASP H H 8.2 0.05 1 269 125 39 ASP HA H 4.98 0.05 1 270 125 39 ASP HB2 H 2.77 0.05 2 271 125 39 ASP HB3 H 2.49 0.05 2 272 125 39 ASP CA C 50.78 0.15 1 273 125 39 ASP CB C 43.51 0.15 1 274 125 39 ASP N N 119.6 0.15 1 275 126 40 PRO HA H 4.95 0.05 1 276 126 40 PRO HB2 H 2.42 0.05 2 277 126 40 PRO HB3 H 2.11 0.05 2 278 126 40 PRO HG2 H 1.88 0.05 1 279 126 40 PRO HG3 H 1.88 0.05 1 280 126 40 PRO HD2 H 3.55 0.05 2 281 126 40 PRO HD3 H 3.5 0.05 2 282 126 40 PRO CA C 63.11 0.15 1 283 126 40 PRO CB C 34.45 0.15 1 284 127 41 ALA H H 8.52 0.05 1 285 127 41 ALA HA H 4.18 0.05 1 286 127 41 ALA HB H 1.63 0.05 1 287 127 41 ALA CA C 52.61 0.15 1 288 127 41 ALA CB C 20.6 0.15 1 289 127 41 ALA N N 124.3 0.15 1 290 128 42 GLN H H 8.53 0.05 1 291 128 42 GLN HA H 4.37 0.05 1 292 128 42 GLN HB2 H 2.14 0.05 1 293 128 42 GLN HB3 H 2.14 0.05 1 294 128 42 GLN CA C 56.9 0.15 1 295 128 42 GLN CB C 30.64 0.15 1 296 128 42 GLN N N 119.8 0.15 1 297 129 43 ASP H H 8.54 0.05 1 298 129 43 ASP HA H 4.54 0.05 1 299 129 43 ASP HB2 H 2.66 0.05 2 300 129 43 ASP HB3 H 2.44 0.05 2 301 129 43 ASP CA C 55.56 0.15 1 302 129 43 ASP CB C 40.77 0.15 1 303 129 43 ASP N N 122.1 0.15 1 304 130 44 ALA H H 8.94 0.05 1 305 130 44 ALA HA H 3.83 0.05 1 306 130 44 ALA HB H 0.96 0.05 1 307 130 44 ALA CA C 52.32 0.15 1 308 130 44 ALA CB C 19.44 0.15 1 309 130 44 ALA N N 122.6 0.15 1 310 131 45 VAL H H 9.57 0.05 1 311 131 45 VAL HA H 4.57 0.05 1 312 131 45 VAL HB H 2.31 0.05 1 313 131 45 VAL HG1 H 0.96 0.05 1 314 131 45 VAL HG2 H 1 0.05 1 315 131 45 VAL CA C 61.57 0.15 1 316 131 45 VAL CB C 33.7 0.15 1 317 131 45 VAL CG1 C 22 0.15 2 318 131 45 VAL N N 115.9 0.15 1 319 132 46 LYS H H 7.88 0.05 1 320 132 46 LYS HA H 5.07 0.05 1 321 132 46 LYS HB2 H 1.75 0.05 1 322 132 46 LYS HB3 H 1.75 0.05 1 323 132 46 LYS HG2 H 1.93 0.05 1 324 132 46 LYS HG3 H 1.93 0.05 1 325 132 46 LYS HD2 H 2.88 0.05 1 326 132 46 LYS HD3 H 2.88 0.05 1 327 132 46 LYS CA C 54.07 0.15 1 328 132 46 LYS CB C 39.65 0.15 1 329 132 46 LYS N N 118.1 0.15 1 330 133 47 THR H H 9.29 0.05 1 331 133 47 THR HA H 4.78 0.05 1 332 133 47 THR HB H 3.66 0.05 1 333 133 47 THR HG2 H 0.91 0.05 1 334 133 47 THR CA C 62.49 0.15 1 335 133 47 THR CB C 71.09 0.15 1 336 133 47 THR CG2 C 20.78 0.15 1 337 133 47 THR N N 119.7 0.15 1 338 134 48 CYS H H 9.36 0.05 1 339 134 48 CYS HA H 5.16 0.05 1 340 134 48 CYS HB2 H 3.53 0.05 1 341 134 48 CYS HB3 H 2.68 0.05 1 342 134 48 CYS CA C 59.05 0.15 1 343 134 48 CYS CB C 30 0.15 1 344 134 48 CYS N N 128.6 0.15 1 345 135 49 VAL H H 9.28 0.05 1 346 135 49 VAL HA H 3.95 0.05 1 347 135 49 VAL HB H 2.29 0.05 1 348 135 49 VAL HG1 H 1.08 0.05 1 349 135 49 VAL HG2 H 1.05 0.05 1 350 135 49 VAL CA C 64.28 0.15 1 351 135 49 VAL CB C 32.04 0.15 1 352 135 49 VAL N N 128.5 0.15 1 353 136 50 THR H H 8.47 0.05 1 354 136 50 THR HA H 4.02 0.05 1 355 136 50 THR HB H 3.61 0.05 1 356 136 50 THR HG2 H 0.74 0.05 1 357 136 50 THR CA C 67.12 0.15 1 358 136 50 THR CB C 70.39 0.15 1 359 136 50 THR CG2 C 20.78 0.15 1 360 136 50 THR N N 121.6 0.15 1 361 137 51 CYS H H 9.35 0.05 1 362 137 51 CYS HA H 4.15 0.05 1 363 137 51 CYS HB2 H 3.5 0.05 1 364 137 51 CYS HB3 H 3.14 0.05 1 365 137 51 CYS CA C 63.06 0.15 1 366 137 51 CYS CB C 30.55 0.15 1 367 137 51 CYS N N 122.1 0.15 1 368 138 52 GLU H H 7.99 0.05 1 369 138 52 GLU HA H 3.77 0.05 1 370 138 52 GLU HB2 H 1.99 0.05 2 371 138 52 GLU HB3 H 2.37 0.05 2 372 138 52 GLU HG2 H 2.05 0.05 2 373 138 52 GLU CA C 56.91 0.15 1 374 138 52 GLU CB C 26.34 0.15 1 375 138 52 GLU N N 111.2 0.15 1 376 139 53 VAL H H 7.36 0.05 1 377 139 53 VAL HA H 4.36 0.05 1 378 139 53 VAL HB H 1.71 0.05 1 379 139 53 VAL HG1 H 0.3 0.05 1 380 139 53 VAL HG2 H 0.71 0.05 1 381 139 53 VAL CA C 60.87 0.15 1 382 139 53 VAL CB C 37.23 0.15 1 383 139 53 VAL CG1 C 22.6 0.15 1 384 139 53 VAL CG2 C 22.2 0.15 1 385 139 53 VAL N N 117.9 0.15 1 386 140 54 SER H H 8.57 0.05 1 387 140 54 SER HA H 5.26 0.05 1 388 140 54 SER HB2 H 3.46 0.05 2 389 140 54 SER CA C 58.61 0.15 1 390 140 54 SER CB C 63.95 0.15 1 391 140 54 SER N N 121.9 0.15 1 392 141 55 TYR H H 8.88 0.05 1 393 141 55 TYR HA H 6.44 0.05 1 394 141 55 TYR HB2 H 2.43 0.05 1 395 141 55 TYR HB3 H 3.43 0.05 1 396 141 55 TYR HD1 H 6.69 0.05 1 397 141 55 TYR HD2 H 6.69 0.05 1 398 141 55 TYR HE1 H 6.4 0.05 1 399 141 55 TYR HE2 H 6.4 0.05 1 400 141 55 TYR CA C 57.65 0.15 1 401 141 55 TYR CB C 45.73 0.15 1 402 141 55 TYR N N 121.1 0.15 1 403 142 56 CYS H H 10.03 0.05 1 404 142 56 CYS HA H 5.1 0.05 1 405 142 56 CYS HB2 H 3.82 0.05 1 406 142 56 CYS HB3 H 3.53 0.05 1 407 142 56 CYS CA C 59.3 0.15 1 408 142 56 CYS CB C 32.08 0.15 1 409 142 56 CYS N N 122 0.15 1 410 143 57 ASP H H 8.81 0.05 1 411 143 57 ASP HA H 4.26 0.05 1 412 143 57 ASP HB2 H 2.66 0.05 2 413 143 57 ASP HB3 H 2.7 0.05 2 414 143 57 ASP CA C 58.81 0.15 1 415 143 57 ASP CB C 42.44 0.15 1 416 143 57 ASP N N 118.3 0.15 1 417 144 58 GLU H H 8.26 0.05 1 418 144 58 GLU HA H 3.98 0.05 1 419 144 58 GLU HB2 H 2.24 0.05 2 420 144 58 GLU HB3 H 2.13 0.05 2 421 144 58 GLU HG2 H 2.4 0.05 1 422 144 58 GLU HG3 H 2.4 0.05 1 423 144 58 GLU CA C 60.06 0.15 1 424 144 58 GLU CB C 30.2 0.15 1 425 144 58 GLU N N 118.8 0.15 1 426 145 59 CYS H H 8.82 0.05 1 427 145 59 CYS HA H 3.94 0.05 1 428 145 59 CYS HB2 H 3.06 0.05 1 429 145 59 CYS HB3 H 3.24 0.05 1 430 145 59 CYS CA C 64.05 0.15 1 431 145 59 CYS CB C 31.59 0.15 1 432 145 59 CYS N N 124.7 0.15 1 433 146 60 LEU H H 8.72 0.05 1 434 146 60 LEU HA H 3.11 0.05 1 435 146 60 LEU HB2 H 1.95 0.05 1 436 146 60 LEU HB3 H 1.4 0.05 1 437 146 60 LEU HG H 1.35 0.05 1 438 146 60 LEU HD1 H 0.77 0.05 1 439 146 60 LEU HD2 H 0.25 0.05 1 440 146 60 LEU CA C 58.19 0.15 1 441 146 60 LEU CB C 41.83 0.15 1 442 146 60 LEU CD1 C 26.8 0.15 1 443 146 60 LEU CD2 C 22.8 0.15 1 444 146 60 LEU N N 123.1 0.15 1 445 147 61 LYS H H 7.53 0.05 1 446 147 61 LYS HA H 3.79 0.05 1 447 147 61 LYS HB2 H 1.77 0.05 1 448 147 61 LYS HB3 H 1.77 0.05 1 449 147 61 LYS HG2 H 1.56 0.05 2 450 147 61 LYS HG3 H 1.38 0.05 2 451 147 61 LYS CA C 58.92 0.15 1 452 147 61 LYS CB C 32.37 0.15 1 453 147 61 LYS N N 116.9 0.15 1 454 148 62 ALA H H 7.48 0.05 1 455 148 62 ALA HA H 4.04 0.05 1 456 148 62 ALA HB H 1.42 0.05 1 457 148 62 ALA CA C 54.37 0.15 1 458 148 62 ALA CB C 18.93 0.15 1 459 148 62 ALA N N 117.8 0.15 1 460 149 63 THR H H 7.17 0.05 1 461 149 63 THR HA H 4.17 0.05 1 462 149 63 THR HB H 4.25 0.05 1 463 149 63 THR HG2 H 0.69 0.05 1 464 149 63 THR CA C 62.81 0.15 1 465 149 63 THR CB C 72.4 0.15 1 466 149 63 THR N N 133.3 0.15 1 467 150 64 HIS H H 7.86 0.05 1 468 150 64 HIS HA H 4.12 0.05 1 469 150 64 HIS HB2 H 3.06 0.05 1 470 150 64 HIS HB3 H 2.85 0.05 1 471 150 64 HIS CA C 53.83 0.15 1 472 150 64 HIS CB C 27.86 0.15 1 473 150 64 HIS N N 118.8 0.15 1 474 151 65 PRO HA H 4.32 0.05 1 475 151 65 PRO HB2 H 2.37 0.05 2 476 151 65 PRO HB3 H 2.02 0.05 2 477 151 65 PRO HG2 H 2.1 0.05 1 478 151 65 PRO HG3 H 2.1 0.05 1 479 151 65 PRO HD2 H 3.88 0.05 2 480 151 65 PRO HD3 H 3.81 0.05 2 481 151 65 PRO CA C 62.24 0.15 1 482 151 65 PRO CB C 32.36 0.15 1 483 151 65 PRO CD C 50.7 0.15 1 484 152 66 ASN H H 8.51 0.05 1 485 152 66 ASN HA H 4.68 0.05 1 486 152 66 ASN HB2 H 2.92 0.05 2 487 152 66 ASN HB3 H 2.65 0.05 2 488 152 66 ASN HD21 H 7.6 0.05 2 489 152 66 ASN HD22 H 6.83 0.05 2 490 152 66 ASN CA C 52.72 0.15 1 491 152 66 ASN CB C 36.62 0.15 1 492 152 66 ASN CG C 111.6 0.15 1 493 152 66 ASN N N 119.1 0.15 1 494 153 67 LYS H H 8.95 0.05 1 495 153 67 LYS HA H 4.71 0.05 1 496 153 67 LYS HB2 H 1.75 0.05 2 497 153 67 LYS HB3 H 2.02 0.05 2 498 153 67 LYS HG2 H 1.69 0.05 1 499 153 67 LYS HG3 H 1.69 0.05 1 500 153 67 LYS CA C 54.56 0.15 1 501 153 67 LYS CB C 35.09 0.15 1 502 153 67 LYS N N 120.4 0.15 1 503 154 68 LYS H H 8.9 0.05 1 504 154 68 LYS HA H 4.77 0.05 1 505 154 68 LYS HB2 H 2.01 0.05 2 506 154 68 LYS HB3 H 2.36 0.05 2 507 154 68 LYS HG2 H 1.78 0.05 1 508 154 68 LYS HG3 H 1.78 0.05 1 509 154 68 LYS CA C 56.84 0.15 1 510 154 68 LYS CB C 31.61 0.15 1 511 154 68 LYS N N 123.8 0.15 1 512 155 69 PRO HA H 4.66 0.05 1 513 155 69 PRO HB2 H 2.45 0.05 2 514 155 69 PRO HB3 H 2.18 0.05 2 515 155 69 PRO HG2 H 1.74 0.05 1 516 155 69 PRO HG3 H 1.74 0.05 1 517 155 69 PRO HD2 H 3.58 0.05 2 518 155 69 PRO HD3 H 3.67 0.05 2 519 155 69 PRO CA C 63.38 0.15 1 520 155 69 PRO CB C 34.66 0.15 1 521 156 70 PHE H H 7.71 0.05 1 522 156 70 PHE HA H 3.34 0.05 1 523 156 70 PHE HB2 H 2.84 0.05 1 524 156 70 PHE HB3 H 3.36 0.05 1 525 156 70 PHE HD1 H 6.79 0.05 1 526 156 70 PHE HD2 H 6.79 0.05 1 527 156 70 PHE CA C 61.31 0.15 1 528 156 70 PHE CB C 37.89 0.15 1 529 156 70 PHE N N 126.3 0.15 1 530 157 71 THR H H 7.76 0.05 1 531 157 71 THR HA H 4.2 0.05 1 532 157 71 THR HB H 4.35 0.05 1 533 157 71 THR HG2 H 1.27 0.05 1 534 157 71 THR CA C 63.55 0.15 1 535 157 71 THR CB C 68.36 0.15 1 536 157 71 THR N N 108.7 0.15 1 537 158 72 GLY H H 7.99 0.05 1 538 158 72 GLY HA2 H 4.51 0.05 2 539 158 72 GLY HA3 H 3.9 0.05 2 540 158 72 GLY CA C 45.23 0.15 1 541 158 72 GLY N N 107.8 0.15 1 542 159 73 HIS H H 7.98 0.05 1 543 159 73 HIS HA H 4.63 0.05 1 544 159 73 HIS HB2 H 3.58 0.05 2 545 159 73 HIS HB3 H 4.31 0.05 2 546 159 73 HIS CA C 57.7 0.15 1 547 159 73 HIS CB C 30.92 0.15 1 548 159 73 HIS N N 122.8 0.15 1 549 160 74 ARG H H 8.35 0.05 1 550 160 74 ARG HA H 4.36 0.05 1 551 160 74 ARG HB2 H 1.82 0.05 2 552 160 74 ARG HB3 H 1.78 0.05 2 553 160 74 ARG HG2 H 1.71 0.05 1 554 160 74 ARG HG3 H 1.71 0.05 1 555 160 74 ARG HD2 H 3.2 0.05 1 556 160 74 ARG HD3 H 3.2 0.05 1 557 160 74 ARG CA C 56.19 0.15 1 558 160 74 ARG CB C 30.73 0.15 1 559 160 74 ARG N N 125.3 0.15 1 560 161 75 LEU H H 8.42 0.05 1 561 161 75 LEU HA H 5.43 0.05 1 562 161 75 LEU HB2 H 1.12 0.05 2 563 161 75 LEU HB3 H 1.95 0.05 2 564 161 75 LEU HG H 1.9 0.05 1 565 161 75 LEU HD1 H 0.94 0.05 1 566 161 75 LEU HD2 H 0.78 0.05 1 567 161 75 LEU CA C 53.4 0.15 1 568 161 75 LEU CB C 43.96 0.15 1 569 161 75 LEU CG C 26.6 0.15 1 570 161 75 LEU CD1 C 26.7 0.15 1 571 161 75 LEU CD2 C 23.4 0.15 1 572 161 75 LEU N N 125.8 0.15 1 573 162 76 ILE H H 9.26 0.05 1 574 162 76 ILE HA H 4.91 0.05 1 575 162 76 ILE HB H 2.11 0.05 1 576 162 76 ILE HG12 H 1.08 0.05 2 577 162 76 ILE HG13 H 1.29 0.05 2 578 162 76 ILE HG2 H 0.92 0.05 1 579 162 76 ILE HD1 H 0.83 0.05 1 580 162 76 ILE CA C 59.32 0.15 1 581 162 76 ILE CB C 42.6 0.15 1 582 162 76 ILE CG1 C 25.8 0.15 1 583 162 76 ILE CG2 C 17.5 0.15 1 584 162 76 ILE CD1 C 13.8 0.15 1 585 162 76 ILE N N 118.7 0.15 1 586 163 77 GLU H H 8.4 0.05 1 587 163 77 GLU HA H 4.64 0.05 1 588 163 77 GLU HB2 H 2.13 0.05 2 589 163 77 GLU HB3 H 2 0.05 2 590 163 77 GLU HG2 H 2.43 0.05 1 591 163 77 GLU HG3 H 2.43 0.05 1 592 163 77 GLU CA C 54.86 0.15 1 593 163 77 GLU CB C 29.15 0.15 1 594 163 77 GLU N N 122.4 0.15 1 595 164 78 PRO HA H 4.18 0.05 1 596 164 78 PRO HB2 H 1.9 0.05 2 597 164 78 PRO HB3 H 1.75 0.05 2 598 164 78 PRO HG2 H 1.46 0.05 2 599 164 78 PRO HG3 H 1.74 0.05 2 600 164 78 PRO HD2 H 3.54 0.05 1 601 164 78 PRO HD3 H 3.54 0.05 1 602 164 78 PRO CA C 64.1 0.15 1 603 164 78 PRO CB C 31.95 0.15 1 604 164 78 PRO CG C 27 0.15 1 605 164 78 PRO CD C 50.25 0.15 1 606 164 78 PRO N N 124 0.15 1 stop_ save_