data_25301 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ig1 domain of human obscurin ; _BMRB_accession_number 25301 _BMRB_flat_file_name bmr25301.str _Entry_type original _Submission_date 2014-10-28 _Accession_date 2014-10-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Ig1 chemical shifts of human obscurin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wright Nathan . . 2 Rudloff Michael . . 3 Woosley Alec . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 78 "13C chemical shifts" 263 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25303 'titin M10-obscurin-Ig1' 25304 'obscurin Ig1 bound to titin M10' 25305 'titin M10' 25308 'obscurin Ig58' 25406 'H56P mutant' stop_ _Original_release_date 2015-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biophysical characterization of naturally occurring titin M10 mutations ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25739468 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rudloff Michael W. . 2 Woosley Alec N. . 3 Wright Nathan T. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 24 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 946 _Page_last 955 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OBSC-Ig1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ig1 $Ig1 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_Ig1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ig1 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MDQPQFSGAPRFLTRPKAFV VSVGKDATLSCQIVGNPTPQ VSWEKDQQPVTAGARFRLAQ DGDLYRLTILDLALGDSGQY VCRARNAIGEAFAAVGLQVD AEAALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 GLN 4 4 PRO 5 5 GLN 6 6 PHE 7 7 SER 8 8 GLY 9 9 ALA 10 10 PRO 11 11 ARG 12 12 PHE 13 13 LEU 14 14 THR 15 15 ARG 16 16 PRO 17 17 LYS 18 18 ALA 19 19 PHE 20 20 VAL 21 21 VAL 22 22 SER 23 23 VAL 24 24 GLY 25 25 LYS 26 26 ASP 27 27 ALA 28 28 THR 29 29 LEU 30 30 SER 31 31 CYS 32 32 GLN 33 33 ILE 34 34 VAL 35 35 GLY 36 36 ASN 37 37 PRO 38 38 THR 39 39 PRO 40 40 GLN 41 41 VAL 42 42 SER 43 43 TRP 44 44 GLU 45 45 LYS 46 46 ASP 47 47 GLN 48 48 GLN 49 49 PRO 50 50 VAL 51 51 THR 52 52 ALA 53 53 GLY 54 54 ALA 55 55 ARG 56 56 PHE 57 57 ARG 58 58 LEU 59 59 ALA 60 60 GLN 61 61 ASP 62 62 GLY 63 63 ASP 64 64 LEU 65 65 TYR 66 66 ARG 67 67 LEU 68 68 THR 69 69 ILE 70 70 LEU 71 71 ASP 72 72 LEU 73 73 ALA 74 74 LEU 75 75 GLY 76 76 ASP 77 77 SER 78 78 GLY 79 79 GLN 80 80 TYR 81 81 VAL 82 82 CYS 83 83 ARG 84 84 ALA 85 85 ARG 86 86 ASN 87 87 ALA 88 88 ILE 89 89 GLY 90 90 GLU 91 91 ALA 92 92 PHE 93 93 ALA 94 94 ALA 95 95 VAL 96 96 GLY 97 97 LEU 98 98 GLN 99 99 VAL 100 100 ASP 101 101 ALA 102 102 GLU 103 103 ALA 104 104 ALA 105 105 LEU 106 106 GLU 107 107 HIS 108 108 HIS 109 109 HIS 110 110 HIS 111 111 HIS 112 112 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 25304 Ig1_bound_to_M10 100.00 112 100.00 100.00 7.48e-76 PDB 4C4K "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" 86.61 98 97.94 97.94 3.67e-61 PDB 4UOW "Crystal Structure Of The Titin M10-obscurin Ig Domain 1 Complex" 83.04 93 97.85 97.85 2.14e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ig1 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 $Ig1 'recombinant technology' . Escherichia coli . pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM Tris, pH 7.5, 20 mM NaCl, 0.35 mM NaN3, and 0.5-2.5 mM protein with 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ig1 . mM 0.5 2.5 '[U-100% 13C; U-100% 15N]' Tris 20 mM . . 'natural abundance' NaCl 20 mM . . 'natural abundance' NaN3 0.35 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25 C in 20 mM Tris pH 7.5, 20 mM NaCl, 0.35 mM NaN3, and 0.5-2.5 mM protein with 10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . 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 CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D HNCACB' 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 Ig1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 GLN H H 8.386 0.002 1 2 3 3 GLN C C 174.7 0.1 1 3 3 3 GLN CA C 56.2 0.1 1 4 3 3 GLN CB C 29.9 0.1 1 5 3 3 GLN N N 118.83 0.1 1 6 4 4 PRO C C 175.2 0.1 1 7 4 4 PRO CA C 62.4 0.1 1 8 4 4 PRO CB C 32.3 0.1 1 9 5 5 GLN H H 8.588 0.002 1 10 5 5 GLN C C 174.4 0.1 1 11 5 5 GLN CA C 54.6 0.1 1 12 5 5 GLN CB C 33.8 0.1 1 13 5 5 GLN N N 119.21 0.1 1 14 6 6 PHE C C 178.5 0.1 1 15 6 6 PHE CA C 56.5 0.1 1 16 6 6 PHE CB C 42.0 0.1 1 17 7 7 SER H H 7.893 0.002 1 18 7 7 SER C C 171.8 0.1 1 19 7 7 SER CA C 60.8 0.1 1 20 7 7 SER CB C 71.7 0.1 1 21 7 7 SER N N 109.60 0.1 1 22 8 8 GLY C C 174.3 0.1 1 23 8 8 GLY CA C 45.3 0.1 1 24 9 9 ALA H H 8.144 0.002 1 25 9 9 ALA C C 173.4 0.1 1 26 9 9 ALA CA C 51.3 0.1 1 27 9 9 ALA CB C 18.9 0.1 1 28 9 9 ALA N N 124.50 0.1 1 29 11 11 ARG H H 8.367 0.002 1 30 11 11 ARG C C 174.9 0.1 1 31 11 11 ARG CA C 61.0 0.1 1 32 11 11 ARG CB C 32.3 0.1 1 33 11 11 ARG N N 126.57 0.1 1 34 12 12 PHE H H 8.673 0.002 1 35 12 12 PHE C C 175.9 0.1 1 36 12 12 PHE CA C 53.3 0.1 1 37 12 12 PHE CB C 43.0 0.1 1 38 12 12 PHE N N 127.07 0.1 1 39 13 13 LEU H H 7.657 0.002 1 40 13 13 LEU C C 175.5 0.1 1 41 13 13 LEU CA C 53.8 0.1 1 42 13 13 LEU CB C 43.2 0.1 1 43 13 13 LEU N N 119.83 0.1 1 44 14 14 THR H H 8.531 0.002 1 45 14 14 THR C C 175.0 0.1 1 46 14 14 THR CA C 57.1 0.1 1 47 14 14 THR CB C 66.2 0.1 1 48 14 14 THR N N 114.51 0.1 1 49 15 15 ARG H H 9.327 0.002 1 50 15 15 ARG C C 171.9 0.1 1 51 15 15 ARG CA C 56.8 0.1 1 52 15 15 ARG CB C 31.5 0.1 1 53 15 15 ARG N N 118.32 0.1 1 54 25 25 LYS C C 173.0 0.1 1 55 25 25 LYS CA C 54.9 0.1 1 56 25 25 LYS CB C 32.4 0.1 1 57 26 26 ASP H H 7.831 0.002 1 58 26 26 ASP C C 176.0 0.1 1 59 26 26 ASP CA C 52.6 0.1 1 60 26 26 ASP CB C 43.5 0.1 1 61 26 26 ASP N N 116.57 0.1 1 62 27 27 ALA H H 8.981 0.002 1 63 27 27 ALA C C 175.4 0.1 1 64 27 27 ALA CA C 51.1 0.1 1 65 27 27 ALA CB C 23.3 0.1 1 66 27 27 ALA N N 121.95 0.1 1 67 28 28 THR H H 8.440 0.002 1 68 28 28 THR C C 173.1 0.1 1 69 28 28 THR CA C 57.4 0.1 1 70 28 28 THR CB C 66.1 0.1 1 71 28 28 THR N N 115.38 0.1 1 72 29 29 LEU H H 9.386 0.002 1 73 29 29 LEU C C 175.9 0.1 1 74 29 29 LEU CA C 53.9 0.1 1 75 29 29 LEU CB C 43.3 0.1 1 76 29 29 LEU N N 129.90 0.1 1 77 30 30 SER H H 8.623 0.002 1 78 30 30 SER C C 177.8 0.1 1 79 30 30 SER CA C 55.3 0.1 1 80 30 30 SER N N 124.25 0.1 1 81 31 31 CYS H H 8.39 0.002 1 82 31 31 CYS C C 176.2 0.1 1 83 31 31 CYS CA C 56.7 0.1 1 84 31 31 CYS CB C 30.3 0.1 1 85 31 31 CYS N N 121.29 0.1 1 86 32 32 GLN H H 8.241 0.002 1 87 32 32 GLN C C 175.4 0.1 1 88 32 32 GLN CA C 54.7 0.1 1 89 32 32 GLN CB C 30.8 0.1 1 90 32 32 GLN N N 120.32 0.1 1 91 33 33 ILE H H 9.098 0.002 1 92 33 33 ILE C C 174.6 0.1 1 93 33 33 ILE CA C 60.2 0.1 1 94 33 33 ILE CB C 41.5 0.1 1 95 33 33 ILE N N 128.18 0.1 1 96 34 34 VAL H H 8.423 0.002 1 97 34 34 VAL C C 174.8 0.1 1 98 34 34 VAL CA C 58.7 0.1 1 99 34 34 VAL CB C 35.2 0.1 1 100 34 34 VAL N N 118.05 0.1 1 101 35 35 GLY H H 8.015 0.002 1 102 35 35 GLY C C 171.5 0.1 1 103 35 35 GLY CA C 45.3 0.1 1 104 35 35 GLY N N 102.10 0.1 1 105 36 36 ASN H H 8.674 0.002 1 106 36 36 ASN C C 173.4 0.1 1 107 36 36 ASN CB C 41.0 0.1 1 108 36 36 ASN N N 118.73 0.1 1 109 39 39 PRO C C 175.2 0.1 1 110 39 39 PRO CA C 62.6 0.1 1 111 39 39 PRO CB C 32.7 0.1 1 112 40 40 GLN H H 9.044 0.002 1 113 40 40 GLN C C 176.2 0.1 1 114 40 40 GLN CA C 55.3 0.1 1 115 40 40 GLN CB C 29.4 0.1 1 116 40 40 GLN N N 120.18 0.1 1 117 41 41 VAL H H 8.902 0.002 1 118 41 41 VAL C C 175.1 0.1 1 119 41 41 VAL CA C 55.5 0.1 1 120 41 41 VAL CB C 29.6 0.1 1 121 41 41 VAL N N 129.13 0.1 1 122 42 42 SER H H 9.154 0.002 1 123 42 42 SER C C 171.2 0.1 1 124 42 42 SER CA C 56.7 0.1 1 125 42 42 SER CB C 66.3 0.1 1 126 42 42 SER N N 123.47 0.1 1 127 43 43 TRP H H 9.273 0.002 1 128 43 43 TRP C C 176.6 0.1 1 129 43 43 TRP CA C 56.1 0.1 1 130 43 43 TRP CB C 32.2 0.1 1 131 43 43 TRP N N 119.41 0.1 1 132 44 44 GLU H H 9.584 0.002 1 133 44 44 GLU C C 174.4 0.1 1 134 44 44 GLU CA C 54.4 0.1 1 135 44 44 GLU CB C 34.2 0.1 1 136 44 44 GLU N N 121.38 0.1 1 137 45 45 LYS H H 9.018 0.002 1 138 45 45 LYS C C 176.7 0.1 1 139 45 45 LYS CA C 57.5 0.1 1 140 45 45 LYS CB C 34.2 0.1 1 141 45 45 LYS N N 122.67 0.1 1 142 46 46 ASP H H 9.627 0.002 1 143 46 46 ASP C C 175.3 0.1 1 144 46 46 ASP CA C 55.2 0.1 1 145 46 46 ASP CB C 39.7 0.1 1 146 46 46 ASP N N 130.40 0.1 1 147 47 47 GLN H H 8.793 0.002 1 148 47 47 GLN C C 174.8 0.1 1 149 47 47 GLN CA C 58.1 0.1 1 150 47 47 GLN CB C 27.0 0.1 1 151 47 47 GLN N N 130.46 0.1 1 152 48 48 GLN H H 7.948 0.002 1 153 48 48 GLN C C 173.4 0.1 1 154 48 48 GLN CA C 52.3 0.1 1 155 48 48 GLN CB C 29.4 0.1 1 156 48 48 GLN N N 130.46 0.1 1 157 49 49 PRO C C 174.8 0.1 1 158 49 49 PRO CA C 63.9 0.1 1 159 49 49 PRO CB C 32.5 0.1 1 160 50 50 VAL H H 8.454 0.002 1 161 50 50 VAL C C 175.1 0.1 1 162 50 50 VAL CA C 62.3 0.1 1 163 50 50 VAL N N 125.54 0.1 1 164 51 51 THR H H 8.120 0.002 1 165 51 51 THR C C 173.4 0.1 1 166 51 51 THR CA C 60.2 0.1 1 167 51 51 THR CB C 70.8 0.1 1 168 51 51 THR N N 120.39 0.1 1 169 52 52 ALA H H 8.617 0.002 1 170 52 52 ALA C C 178.4 0.1 1 171 52 52 ALA CA C 52.8 0.1 1 172 52 52 ALA CB C 19.2 0.1 1 173 52 52 ALA N N 125.41 0.1 1 174 53 53 GLY H H 9.016 0.002 1 175 53 53 GLY C C 173.4 0.1 1 176 53 53 GLY CA C 45.7 0.1 1 177 53 53 GLY N N 109.66 0.1 1 178 54 54 ALA C C 179.9 0.1 1 179 54 54 ALA CA C 55.7 0.1 1 180 54 54 ALA CB C 18.5 0.1 1 181 55 55 ARG H H 8.630 0.002 1 182 55 55 ARG C C 173.4 0.1 1 183 55 55 ARG CA C 56.2 0.1 1 184 55 55 ARG CB C 30.7 0.1 1 185 55 55 ARG N N 113.32 0.1 1 186 56 56 PHE H H 6.858 0.002 1 187 56 56 PHE C C 174.8 0.1 1 188 56 56 PHE CA C 56.0 0.1 1 189 56 56 PHE CB C 41.4 0.1 1 190 56 56 PHE N N 114.61 0.1 1 191 57 57 ARG H H 9.24 0.002 1 192 57 57 ARG C C 175.0 0.1 1 193 57 57 ARG CA C 53.8 0.1 1 194 57 57 ARG CB C 31.8 0.1 1 195 57 57 ARG N N 121.71 0.1 1 196 58 58 LEU H H 8.771 0.002 1 197 58 58 LEU C C 176.3 0.1 1 198 58 58 LEU CA C 55.0 0.1 1 199 58 58 LEU CB C 43.9 0.1 1 200 58 58 LEU N N 128.54 0.1 1 201 59 59 ALA H H 8.902 0.002 1 202 59 59 ALA C C 174.9 0.1 1 203 59 59 ALA CA C 51.5 0.1 1 204 59 59 ALA CB C 23.2 0.1 1 205 59 59 ALA N N 124.50 0.1 1 206 60 60 GLN H H 8.414 0.002 1 207 60 60 GLN C C 174.4 0.1 1 208 60 60 GLN CA C 54.3 0.1 1 209 60 60 GLN CB C 30.8 0.1 1 210 60 60 GLN N N 120.63 0.1 1 211 61 61 ASP H H 9.021 0.002 1 212 61 61 ASP C C 176.3 0.1 1 213 61 61 ASP CA C 52.9 0.1 1 214 61 61 ASP CB C 42.1 0.1 1 215 61 61 ASP N N 127.02 0.1 1 216 62 62 GLY C C 173.5 0.1 1 217 62 62 GLY CA C 47.9 0.1 1 218 63 63 ASP H H 8.205 0.002 1 219 63 63 ASP C C 173.3 0.1 1 220 63 63 ASP CA C 53.4 0.1 1 221 63 63 ASP CB C 40.4 0.1 1 222 63 63 ASP N N 127.38 0.1 1 223 64 64 LEU C C 175.5 0.1 1 224 64 64 LEU CA C 54.0 0.1 1 225 64 64 LEU CB C 43.4 0.1 1 226 65 65 TYR H H 9.245 0.002 1 227 65 65 TYR C C 175.2 0.1 1 228 65 65 TYR CA C 58.3 0.1 1 229 65 65 TYR CB C 39.3 0.1 1 230 65 65 TYR N N 125.95 0.1 1 231 67 67 LEU C C 174.5 0.1 1 232 67 67 LEU CA C 53.6 0.1 1 233 67 67 LEU CB C 42.0 0.1 1 234 68 68 THR H H 9.201 0.002 1 235 68 68 THR C C 172.3 0.1 1 236 68 68 THR CA C 61.7 0.1 1 237 68 68 THR CB C 71.0 0.1 1 238 68 68 THR N N 124.75 0.1 1 239 69 69 ILE H H 9.145 0.002 1 240 69 69 ILE C C 174.8 0.1 1 241 69 69 ILE CA C 60.4 0.1 1 242 69 69 ILE CB C 40.3 0.1 1 243 69 69 ILE N N 127.81 0.1 1 244 72 72 LEU C C 177.5 0.1 1 245 72 72 LEU CA C 56.5 0.1 1 246 72 72 LEU CB C 42.0 0.1 1 247 73 73 ALA H H 9.575 0.002 1 248 73 73 ALA C C 178.3 0.1 1 249 73 73 ALA CA C 49.6 0.1 1 250 73 73 ALA CB C 22.1 0.1 1 251 73 73 ALA N N 127.18 0.1 1 252 74 74 LEU H H 8.916 0.002 1 253 74 74 LEU C C 180.6 0.1 1 254 74 74 LEU CA C 58.9 0.1 1 255 74 74 LEU CB C 41.3 0.1 1 256 74 74 LEU N N 121.25 0.1 1 257 75 75 GLY C C 174.4 0.1 1 258 75 75 GLY CA C 45.9 0.1 1 259 76 76 ASP H H 8.174 0.002 1 260 76 76 ASP C C 177.2 0.1 1 261 76 76 ASP CA C 55.3 0.1 1 262 76 76 ASP CB C 41.3 0.1 1 263 76 76 ASP N N 117.51 0.1 1 264 77 77 SER H H 7.728 0.002 1 265 77 77 SER C C 173.7 0.1 1 266 77 77 SER CA C 60.1 0.1 1 267 77 77 SER CB C 64.5 0.1 1 268 77 77 SER N N 117.01 0.1 1 269 78 78 GLY H H 9.145 0.002 1 270 78 78 GLY C C 171.2 0.1 1 271 78 78 GLY CA C 45.3 0.1 1 272 78 78 GLY N N 111.18 0.1 1 273 79 79 GLN H H 8.836 0.002 1 274 79 79 GLN C C 175.3 0.1 1 275 79 79 GLN CA C 54.9 0.1 1 276 79 79 GLN CB C 30.0 0.1 1 277 79 79 GLN N N 120.30 0.1 1 278 80 80 TYR H H 9.546 0.002 1 279 80 80 TYR C C 175.3 0.1 1 280 80 80 TYR CA C 57.5 0.1 1 281 80 80 TYR CB C 40.3 0.1 1 282 80 80 TYR N N 128.55 0.1 1 283 81 81 VAL H H 9.441 0.002 1 284 81 81 VAL C C 174.3 0.1 1 285 81 81 VAL CA C 60.7 0.1 1 286 81 81 VAL CB C 35.7 0.1 1 287 81 81 VAL N N 122.57 0.1 1 288 82 82 CYS H H 8.795 0.002 1 289 82 82 CYS C C 173.4 0.1 1 290 82 82 CYS CA C 57.2 0.1 1 291 82 82 CYS CB C 36.1 0.1 1 292 82 82 CYS N N 128.65 0.1 1 293 83 83 ARG H H 9.185 0.002 1 294 83 83 ARG C C 173.5 0.1 1 295 83 83 ARG CA C 55.1 0.1 1 296 83 83 ARG CB C 32.7 0.1 1 297 83 83 ARG N N 129.48 0.1 1 298 84 84 ALA H H 9.096 0.002 1 299 84 84 ALA C C 175.2 0.1 1 300 84 84 ALA CA C 49.5 0.1 1 301 84 84 ALA CB C 23.5 0.1 1 302 84 84 ALA N N 125.97 0.1 1 303 85 85 ARG H H 8.728 0.002 1 304 85 85 ARG C C 175.0 0.1 1 305 85 85 ARG CA C 54.9 0.1 1 306 85 85 ARG CB C 34.9 0.1 1 307 85 85 ARG N N 120.88 0.1 1 308 86 86 ASN H H 9.124 0.002 1 309 86 86 ASN C C 175.4 0.1 1 310 86 86 ASN CA C 51.8 0.1 1 311 86 86 ASN CB C 40.5 0.1 1 312 86 86 ASN N N 121.81 0.1 1 313 87 87 ALA H H 8.440 0.002 1 314 87 87 ALA C C 177.7 0.1 1 315 87 87 ALA CA C 54.5 0.1 1 316 87 87 ALA CB C 19.1 0.1 1 317 87 87 ALA N N 115.83 0.1 1 318 88 88 ILE H H 7.711 0.002 1 319 88 88 ILE C C 176.9 0.1 1 320 88 88 ILE CA C 60.7 0.1 1 321 88 88 ILE CB C 38.0 0.1 1 322 88 88 ILE N N 115.58 0.1 1 323 89 89 GLY H H 7.798 0.002 1 324 89 89 GLY C C 170.7 0.1 1 325 89 89 GLY CA C 46.3 0.1 1 326 89 89 GLY N N 102.90 0.1 1 327 90 90 GLU H H 8.539 0.002 1 328 90 90 GLU C C 174.6 0.1 1 329 90 90 GLU CA C 54.3 0.1 1 330 90 90 GLU CB C 34.2 0.1 1 331 90 90 GLU N N 117.78 0.1 1 332 91 91 ALA H H 9.205 0.002 1 333 91 91 ALA C C 174.7 0.1 1 334 91 91 ALA CA C 51.2 0.1 1 335 91 91 ALA CB C 23.6 0.1 1 336 91 91 ALA N N 125.45 0.1 1 337 92 92 PHE H H 8.502 0.002 1 338 92 92 PHE C C 173.2 0.1 1 339 92 92 PHE CA C 56.2 0.1 1 340 92 92 PHE CB C 42.5 0.1 1 341 92 92 PHE N N 116.94 0.1 1 342 93 93 ALA H H 8.493 0.002 1 343 93 93 ALA C C 174.8 0.1 1 344 93 93 ALA CA C 51.4 0.1 1 345 93 93 ALA CB C 21.5 0.1 1 346 93 93 ALA N N 122.07 0.1 1 347 94 94 ALA H H 8.588 0.002 1 348 94 94 ALA C C 177.2 0.1 1 349 94 94 ALA CA C 50.6 0.1 1 350 94 94 ALA CB C 22.2 0.1 1 351 94 94 ALA N N 124.58 0.1 1 352 95 95 VAL H H 9.729 0.002 1 353 95 95 VAL C C 173.1 0.1 1 354 95 95 VAL CA C 60.9 0.1 1 355 95 95 VAL CB C 35.2 0.1 1 356 95 95 VAL N N 122.49 0.1 1 357 96 96 GLY C C 172.3 0.1 1 358 96 96 GLY CA C 45.7 0.1 1 359 97 97 LEU H H 8.961 0.002 1 360 97 97 LEU C C 175.5 0.1 1 361 97 97 LEU CA C 54.6 0.1 1 362 97 97 LEU CB C 41.3 0.1 1 363 97 97 LEU N N 126.18 0.1 1 364 98 98 GLN H H 8.465 0.002 1 365 98 98 GLN C C 174.1 0.1 1 366 98 98 GLN N N 121.27 0.1 1 367 100 100 ASP C C 176.3 0.1 1 368 100 100 ASP CA C 56.6 0.1 1 369 100 100 ASP CB C 40.7 0.1 1 370 101 101 ALA H H 8.406 0.002 1 371 101 101 ALA C C 177.4 0.1 1 372 101 101 ALA CA C 52.5 0.1 1 373 101 101 ALA CB C 19.1 0.1 1 374 101 101 ALA N N 125.45 0.1 1 375 102 102 GLU C C 174.9 0.1 1 376 102 102 GLU CA C 55.4 0.1 1 377 102 102 GLU CB C 34.8 0.1 1 378 103 103 ALA H H 8.203 0.002 1 379 103 103 ALA C C 177.5 0.1 1 380 103 103 ALA CA C 52.6 0.1 1 381 103 103 ALA CB C 19.3 0.1 1 382 103 103 ALA N N 122.94 0.1 1 383 104 104 ALA H H 8.339 0.002 1 384 104 104 ALA C C 177.7 0.1 1 385 104 104 ALA CA C 52.4 0.1 1 386 104 104 ALA CB C 19.1 0.1 1 387 104 104 ALA N N 123.62 0.1 1 388 105 105 LEU H H 8.439 0.002 1 389 105 105 LEU C C 177.8 0.1 1 390 105 105 LEU CA C 56.6 0.1 1 391 105 105 LEU CB C 40.5 0.1 1 392 105 105 LEU N N 119.35 0.1 1 393 106 106 GLU C C 179.1 0.1 1 394 107 107 HIS H H 8.461 0.002 1 395 107 107 HIS C C 176.2 0.1 1 396 107 107 HIS N N 119.41 0.1 1 397 108 108 HIS H H 8.146 0.002 1 398 108 108 HIS C C 177.9 0.1 1 399 108 108 HIS CA C 56.0 0.1 1 400 108 108 HIS CB C 32.0 0.1 1 401 108 108 HIS N N 124.61 0.1 1 402 109 109 HIS H H 8.371 0.002 1 403 109 109 HIS C C 174.7 0.1 1 404 109 109 HIS N N 124.32 0.1 1 405 110 110 HIS H H 9.052 0.002 1 406 110 110 HIS C C 174.8 0.1 1 407 110 110 HIS CA C 54.5 0.1 1 408 110 110 HIS CB C 35.4 0.1 1 409 110 110 HIS N N 120.21 0.1 1 410 111 111 HIS H H 8.630 0.002 1 411 111 111 HIS C C 174.6 0.1 1 412 111 111 HIS CA C 56.5 0.1 1 413 111 111 HIS CB C 31.1 0.1 1 414 111 111 HIS N N 126.00 0.1 1 415 112 112 HIS H H 7.910 0.002 1 416 112 112 HIS C C 170.0 0.1 1 417 112 112 HIS CA C 57.9 0.1 1 418 112 112 HIS CB C 31.2 0.1 1 419 112 112 HIS N N 126.22 0.1 1 stop_ save_