data_4926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shifts of CI2 with a ten glutamine repeat between residues 59 and 60 ; _BMRB_accession_number 4926 _BMRB_flat_file_name bmr4926.str _Entry_type original _Submission_date 2000-12-15 _Accession_date 2000-12-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gordon-Smith Duncan J. . 2 Stott Kelvin . . 3 Carbajo Rodrigo J. . 4 Neuhaus David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 408 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-03-06 original author . stop_ _Original_release_date 2001-03-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution studies of chymotrypsin inhibitor-2 glutamine insertion mutants show no interglutamine interactions ; _Citation_status published _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 Gordon-Smith Duncan J. . 2 Carbajo Rodrigo J. . 3 Stott Kelvin . . 4 Neuhaus David . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 280 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 855 _Page_last 860 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_system_ci2 _Saveframe_category molecular_system _Mol_system_name 'chymotrypsin inhibitor 2' _Abbreviation_common ci2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ci2 $ci2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ci2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Chymotrypsin inhibitor 2' _Abbreviation_common ci2 _Molecular_mass . _Mol_thiol_state 'not present' _Details 'Insertion of ten glutamine residues' ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; KTEWPELVGKSVEEAKKVIL QDKPEAQIIVLPVGTIVTMG QQQQQQQQQQGMEYRIDRVR LFVDKLDNIAQVPRVG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 21 LYS 2 22 THR 3 23 GLU 4 24 TRP 5 25 PRO 6 26 GLU 7 27 LEU 8 28 VAL 9 29 GLY 10 30 LYS 11 31 SER 12 32 VAL 13 33 GLU 14 34 GLU 15 35 ALA 16 36 LYS 17 37 LYS 18 38 VAL 19 39 ILE 20 40 LEU 21 41 GLN 22 42 ASP 23 43 LYS 24 44 PRO 25 45 GLU 26 46 ALA 27 47 GLN 28 48 ILE 29 49 ILE 30 50 VAL 31 51 LEU 32 52 PRO 33 53 VAL 34 54 GLY 35 55 THR 36 56 ILE 37 57 VAL 38 58 THR 39 59 MET 40 Gnt GLY 41 Q1 GLN 42 Q2 GLN 43 Q3 GLN 44 Q4 GLN 45 Q5 GLN 46 Q6 GLN 47 Q7 GLN 48 Q8 GLN 49 Q9 GLN 50 Q10 GLN 51 Gct GLY 52 Mdup MET 53 60 GLU 54 61 TYR 55 62 ARG 56 63 ILE 57 64 ASP 58 65 ARG 59 66 VAL 60 67 ARG 61 68 LEU 62 69 PHE 63 70 VAL 64 71 ASP 65 72 LYS 66 73 LEU 67 74 ASP 68 75 ASN 69 76 ILE 70 77 ALA 71 78 GLN 72 79 VAL 73 80 PRO 74 81 ARG 75 82 VAL 76 83 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 1CIQ "Complex Of Two Fragments Of Ci2, Residues 1-40 And 41-64" 51.32 40 100.00 100.00 8.95e-17 PDB 1CIR "Complex Of Two Fragments Of Ci2 [(1-40)(Dot)(41-64)]" 50.00 40 100.00 100.00 8.07e-16 PDB 1CQ4 "Ci2 Mutant With Tetraglutamine (mgqqqqgm) Replacing Met59" 57.89 47 100.00 100.00 4.06e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ci2 'E. coli' 562 Bacteria . Escherichia coli 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 $ci2 'recombinant technology' . . . . . 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 $ci2 . mM '[U-90% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.6 0.1 n/a temperature 315 1 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.6 0.1 n/a temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_set_315K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ci2 _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 THR H H 8.37 0.01 1 2 . 2 THR HA H 4.33 0.01 1 3 . 2 THR HB H 4.55 0.01 1 4 . 2 THR HG2 H 1.10 0.01 1 5 . 2 THR N N 111.1 0.2 1 6 . 3 GLU H H 6.71 0.01 1 7 . 3 GLU HA H 5.35 0.01 1 8 . 3 GLU HB2 H 1.78 0.01 2 9 . 3 GLU HB3 H 2.18 0.01 2 10 . 3 GLU HG2 H 2.08 0.01 2 11 . 3 GLU HG3 H 2.20 0.01 2 12 . 3 GLU N N 115.9 0.2 1 13 . 4 TRP H H 8.20 0.01 1 14 . 4 TRP HA H 5.15 0.01 1 15 . 4 TRP HB2 H 2.92 0.01 2 16 . 4 TRP HB3 H 3.08 0.01 2 17 . 4 TRP HD1 H 7.11 0.01 1 18 . 4 TRP HE1 H 11.52 0.01 1 19 . 4 TRP HE3 H 7.42 0.01 1 20 . 4 TRP HZ2 H 7.15 0.01 1 21 . 4 TRP HZ3 H 6.68 0.01 1 22 . 4 TRP HH2 H 6.77 0.01 1 23 . 4 TRP N N 117.8 0.2 1 24 . 4 TRP NE1 N 130.9 0.2 1 25 . 5 PRO HG2 H 2.08 0.01 2 26 . 5 PRO HG3 H 2.34 0.01 2 27 . 5 PRO HD2 H 3.27 0.01 2 28 . 5 PRO HD3 H 3.88 0.01 2 29 . 6 GLU H H 10.71 0.01 1 30 . 6 GLU HA H 4.38 0.01 1 31 . 6 GLU HB2 H 2.15 0.01 1 32 . 6 GLU HB3 H 2.15 0.01 1 33 . 6 GLU HG2 H 2.54 0.01 1 34 . 6 GLU HG3 H 2.54 0.01 1 35 . 6 GLU N N 119.3 0.2 1 36 . 7 LEU H H 7.86 0.01 1 37 . 7 LEU HA H 4.40 0.01 1 38 . 7 LEU HB2 H 1.75 0.01 2 39 . 7 LEU HB3 H 1.91 0.01 2 40 . 7 LEU HG H 1.57 0.01 1 41 . 7 LEU HD1 H 0.84 0.01 2 42 . 7 LEU HD2 H 0.90 0.01 2 43 . 7 LEU N N 117.9 0.2 1 44 . 8 VAL H H 7.12 0.01 1 45 . 8 VAL HA H 3.30 0.01 1 46 . 8 VAL HB H 2.00 0.01 1 47 . 8 VAL HG1 H 0.88 0.01 2 48 . 8 VAL HG2 H 0.99 0.01 2 49 . 8 VAL N N 118.3 0.2 1 50 . 9 GLY H H 9.05 0.01 1 51 . 9 GLY HA2 H 3.67 0.01 2 52 . 9 GLY HA3 H 4.38 0.01 2 53 . 9 GLY N N 115.4 0.2 1 54 . 10 LYS H H 7.76 0.01 1 55 . 10 LYS HA H 4.56 0.01 1 56 . 10 LYS HB2 H 1.89 0.01 2 57 . 10 LYS HB3 H 2.05 0.01 2 58 . 10 LYS HG2 H 1.36 0.01 2 59 . 10 LYS HG3 H 1.65 0.01 2 60 . 10 LYS HD2 H 1.45 0.01 1 61 . 10 LYS HD3 H 1.45 0.01 1 62 . 10 LYS HE2 H 3.04 0.01 1 63 . 10 LYS HE3 H 3.04 0.01 1 64 . 10 LYS N N 118.1 0.2 1 65 . 11 SER H H 8.54 0.01 1 66 . 11 SER HA H 4.98 0.01 1 67 . 11 SER HB2 H 4.07 0.01 2 68 . 11 SER HB3 H 4.42 0.01 2 69 . 11 SER N N 114.7 0.2 1 70 . 12 VAL H H 8.52 0.01 1 71 . 12 VAL HA H 3.64 0.01 1 72 . 12 VAL HB H 2.04 0.01 1 73 . 12 VAL HG1 H 0.92 0.01 2 74 . 12 VAL HG2 H 0.97 0.01 2 75 . 12 VAL N N 121.2 0.2 1 76 . 13 GLU H H 8.14 0.01 1 77 . 13 GLU HA H 3.96 0.01 1 78 . 13 GLU HB2 H 2.03 0.01 1 79 . 13 GLU HB3 H 2.03 0.01 1 80 . 13 GLU HG2 H 2.30 0.01 2 81 . 13 GLU HG3 H 2.32 0.01 2 82 . 13 GLU N N 118.0 0.2 1 83 . 14 GLU H H 7.55 0.01 1 84 . 14 GLU HA H 4.00 0.01 1 85 . 14 GLU HB2 H 2.01 0.01 2 86 . 14 GLU HB3 H 2.17 0.01 2 87 . 14 GLU HG2 H 2.30 0.01 2 88 . 14 GLU HG3 H 2.33 0.01 2 89 . 14 GLU N N 119.4 0.2 1 90 . 15 ALA H H 8.41 0.01 1 91 . 15 ALA HA H 4.02 0.01 1 92 . 15 ALA HB H 1.37 0.01 1 93 . 15 ALA N N 119.3 0.2 1 94 . 16 LYS H H 8.42 0.01 1 95 . 16 LYS HA H 3.45 0.01 1 96 . 16 LYS N N 115.1 0.2 1 97 . 17 LYS H H 6.94 0.01 1 98 . 17 LYS HA H 3.85 0.01 1 99 . 17 LYS HB2 H 1.59 0.01 2 100 . 17 LYS HB3 H 1.89 0.01 2 101 . 17 LYS HG2 H 1.36 0.01 1 102 . 17 LYS HG3 H 1.36 0.01 1 103 . 17 LYS HD2 H 1.68 0.01 1 104 . 17 LYS HD3 H 1.68 0.01 1 105 . 17 LYS HE2 H 3.03 0.01 1 106 . 17 LYS HE3 H 3.03 0.01 1 107 . 17 LYS N N 114.7 0.2 1 108 . 18 VAL H H 7.45 0.01 1 109 . 18 VAL HA H 3.58 0.01 1 110 . 18 VAL HB H 1.97 0.01 1 111 . 18 VAL HG1 H 1.03 0.01 2 112 . 18 VAL HG2 H 1.07 0.01 2 113 . 18 VAL N N 118.5 0.2 1 114 . 19 ILE H H 8.06 0.01 1 115 . 19 ILE HA H 2.96 0.01 1 116 . 19 ILE HB H 1.19 0.01 1 117 . 19 ILE HG12 H 0.70 0.01 2 118 . 19 ILE HG13 H -1.10 0.01 2 119 . 19 ILE HG2 H 0.09 0.01 1 120 . 19 ILE HD1 H -0.08 0.01 1 121 . 19 ILE N N 118.8 0.2 1 122 . 20 LEU H H 7.85 0.01 1 123 . 20 LEU HA H 4.08 0.01 1 124 . 20 LEU HB2 H 1.37 0.01 2 125 . 20 LEU HB3 H 1.74 0.01 2 126 . 20 LEU HG H 1.65 0.01 1 127 . 20 LEU HD1 H 0.82 0.01 2 128 . 20 LEU HD2 H 0.92 0.01 2 129 . 20 LEU N N 115.2 0.2 1 130 . 21 GLN H H 7.30 0.01 1 131 . 21 GLN HA H 4.11 0.01 1 132 . 21 GLN HB2 H 2.20 0.01 2 133 . 21 GLN HB3 H 2.31 0.01 2 134 . 21 GLN HG2 H 2.45 0.01 2 135 . 21 GLN HG3 H 2.52 0.01 2 136 . 21 GLN N N 117.1 0.2 1 137 . 22 ASP H H 7.60 0.01 1 138 . 22 ASP HA H 4.67 0.01 1 139 . 22 ASP HB2 H 2.95 0.01 2 140 . 22 ASP HB3 H 3.06 0.01 2 141 . 22 ASP N N 117.8 0.2 1 142 . 23 LYS H H 9.06 0.01 1 143 . 23 LYS HA H 4.74 0.01 1 144 . 23 LYS HB2 H 2.06 0.01 1 145 . 23 LYS HB3 H 2.06 0.01 1 146 . 23 LYS HG2 H 1.68 0.01 2 147 . 23 LYS HG3 H 2.00 0.01 2 148 . 23 LYS HD2 H 1.08 0.01 1 149 . 23 LYS HD3 H 1.08 0.01 1 150 . 23 LYS N N 122.7 0.2 1 151 . 24 PRO HB2 H 1.95 0.01 1 152 . 24 PRO HB3 H 1.95 0.01 1 153 . 24 PRO HG2 H 2.07 0.01 2 154 . 24 PRO HG3 H 2.46 0.01 2 155 . 24 PRO HD2 H 3.43 0.01 2 156 . 24 PRO HD3 H 3.75 0.01 2 157 . 25 GLU H H 9.48 0.01 1 158 . 25 GLU HA H 4.42 0.01 1 159 . 25 GLU HB2 H 2.00 0.01 2 160 . 25 GLU HB3 H 2.09 0.01 2 161 . 25 GLU HG2 H 2.39 0.01 2 162 . 25 GLU HG3 H 2.46 0.01 2 163 . 25 GLU N N 117.2 0.2 1 164 . 26 ALA H H 7.97 0.01 1 165 . 26 ALA HA H 4.17 0.01 1 166 . 26 ALA HB H 1.14 0.01 1 167 . 26 ALA N N 122.5 0.2 1 168 . 27 GLN H H 8.84 0.01 1 169 . 27 GLN HA H 4.40 0.01 1 170 . 27 GLN HB2 H 1.81 0.01 2 171 . 27 GLN HB3 H 1.92 0.01 2 172 . 27 GLN HG2 H 2.16 0.01 2 173 . 27 GLN HG3 H 2.31 0.01 2 174 . 27 GLN N N 122.3 0.2 1 175 . 28 ILE H H 8.24 0.01 1 176 . 28 ILE HA H 4.68 0.01 1 177 . 28 ILE HB H 1.66 0.01 1 178 . 28 ILE HG12 H 1.39 0.01 1 179 . 28 ILE HG13 H 1.39 0.01 1 180 . 28 ILE HG2 H 0.63 0.01 1 181 . 28 ILE HD1 H 0.78 0.01 1 182 . 28 ILE N N 125.3 0.2 1 183 . 29 ILE H H 7.96 0.01 1 184 . 29 ILE HA H 4.39 0.01 1 185 . 29 ILE HB H 1.57 0.01 1 186 . 29 ILE HG12 H 1.15 0.01 2 187 . 29 ILE HG13 H 1.29 0.01 2 188 . 29 ILE HG2 H 0.80 0.01 1 189 . 29 ILE HD1 H 0.74 0.01 1 190 . 29 ILE N N 128.4 0.2 1 191 . 30 VAL H H 8.41 0.01 1 192 . 30 VAL HA H 4.63 0.01 1 193 . 30 VAL HB H 1.89 0.01 1 194 . 30 VAL HG1 H 0.80 0.01 2 195 . 30 VAL HG2 H 0.84 0.01 2 196 . 30 VAL N N 127.5 0.2 1 197 . 31 LEU H H 9.08 0.01 1 198 . 31 LEU HA H 4.95 0.01 1 199 . 31 LEU HB2 H 1.19 0.01 2 200 . 31 LEU HB3 H 1.39 0.01 2 201 . 31 LEU HG H 1.27 0.01 1 202 . 31 LEU HD1 H 0.59 0.01 2 203 . 31 LEU HD2 H 0.81 0.01 2 204 . 31 LEU N N 129.5 0.2 1 205 . 32 PRO HD2 H 3.65 0.01 2 206 . 32 PRO HD3 H 3.85 0.01 2 207 . 33 VAL H H 8.75 0.01 1 208 . 33 VAL HA H 4.08 0.01 1 209 . 33 VAL HB H 1.83 0.01 1 210 . 33 VAL HG1 H 0.95 0.01 1 211 . 33 VAL HG2 H 0.95 0.01 1 212 . 33 VAL N N 122.8 0.2 1 213 . 34 GLY H H 8.56 0.01 1 214 . 34 GLY HA2 H 3.89 0.01 2 215 . 34 GLY HA3 H 4.08 0.01 2 216 . 34 GLY N N 111.8 0.2 1 217 . 35 THR H H 7.83 0.01 1 218 . 35 THR HA H 4.27 0.01 1 219 . 35 THR HB H 4.22 0.01 1 220 . 35 THR HG2 H 1.27 0.01 1 221 . 35 THR N N 113.6 0.2 1 222 . 36 ILE H H 8.08 0.01 1 223 . 36 ILE HA H 4.16 0.01 1 224 . 36 ILE HB H 1.84 0.01 1 225 . 36 ILE HG12 H 1.43 0.01 1 226 . 36 ILE HG13 H 1.43 0.01 1 227 . 36 ILE HG2 H 0.84 0.01 1 228 . 36 ILE N N 123.0 0.2 1 229 . 37 VAL H H 8.05 0.01 1 230 . 37 VAL HA H 4.21 0.01 1 231 . 37 VAL HB H 2.12 0.01 1 232 . 37 VAL HG1 H 0.94 0.01 1 233 . 37 VAL HG2 H 0.94 0.01 1 234 . 37 VAL N N 122.6 0.2 2 235 . 38 THR H H 7.98 0.01 1 236 . 38 THR N N 116.0 0.2 1 237 . 39 MET H H 8.29 0.01 1 238 . 39 MET N N 121.8 0.2 1 239 . 52 MET H H 8.14 0.01 1 240 . 52 MET HA H 4.51 0.01 1 241 . 52 MET HB2 H 2.14 0.01 1 242 . 52 MET HB3 H 2.14 0.01 1 243 . 52 MET HG2 H 2.53 0.01 2 244 . 52 MET HG3 H 2.62 0.01 2 245 . 52 MET N N 118.8 0.2 1 246 . 53 GLU H H 8.47 0.01 1 247 . 53 GLU HA H 4.28 0.01 1 248 . 53 GLU HB2 H 1.98 0.01 2 249 . 53 GLU HB3 H 2.08 0.01 2 250 . 53 GLU HG2 H 2.16 0.01 2 251 . 53 GLU HG3 H 2.30 0.01 2 252 . 53 GLU N N 121.7 0.2 1 253 . 54 TYR H H 8.17 0.01 1 254 . 54 TYR HA H 4.63 0.01 1 255 . 54 TYR HB2 H 2.98 0.01 2 256 . 54 TYR HB3 H 3.04 0.01 2 257 . 54 TYR HD1 H 7.14 0.01 1 258 . 54 TYR HD2 H 7.14 0.01 1 259 . 54 TYR HE1 H 6.80 0.01 1 260 . 54 TYR HE2 H 6.80 0.01 1 261 . 54 TYR N N 122.9 0.2 1 262 . 55 ARG H H 8.66 0.01 1 263 . 55 ARG HA H 4.50 0.01 1 264 . 55 ARG HB2 H 1.53 0.01 2 265 . 55 ARG HB3 H 1.80 0.01 2 266 . 55 ARG HG2 H 1.47 0.01 2 267 . 55 ARG HG3 H 1.58 0.01 2 268 . 55 ARG HD2 H 3.04 0.01 2 269 . 55 ARG HD3 H 3.16 0.01 2 270 . 55 ARG N N 128.7 0.2 1 271 . 56 ILE H H 8.01 0.01 1 272 . 56 ILE HA H 3.77 0.01 1 273 . 56 ILE HB H 1.90 0.01 1 274 . 56 ILE HG12 H 1.31 0.01 2 275 . 56 ILE HG13 H 1.51 0.01 2 276 . 56 ILE HG2 H 0.95 0.01 1 277 . 56 ILE N N 120.4 0.2 1 278 . 57 ASP H H 8.39 0.01 1 279 . 57 ASP HA H 4.40 0.01 1 280 . 57 ASP HB2 H 2.62 0.01 2 281 . 57 ASP HB3 H 2.74 0.01 2 282 . 57 ASP N N 116.1 0.2 1 283 . 58 ARG H H 7.29 0.01 1 284 . 58 ARG HA H 4.96 0.01 1 285 . 58 ARG HB2 H 2.27 0.01 1 286 . 58 ARG HB3 H 2.27 0.01 1 287 . 58 ARG HG2 H 1.66 0.01 1 288 . 58 ARG HG3 H 1.66 0.01 1 289 . 58 ARG N N 122.2 0.2 1 290 . 59 VAL H H 8.17 0.01 1 291 . 59 VAL HA H 4.38 0.01 1 292 . 59 VAL HB H 1.63 0.01 1 293 . 59 VAL HG1 H 0.55 0.01 2 294 . 59 VAL HG2 H 0.69 0.01 2 295 . 59 VAL N N 122.1 0.2 1 296 . 60 ARG H H 8.62 0.01 1 297 . 60 ARG HA H 4.62 0.01 1 298 . 60 ARG HB2 H 1.60 0.01 2 299 . 60 ARG HB3 H 1.83 0.01 2 300 . 60 ARG HG2 H 1.29 0.01 1 301 . 60 ARG HG3 H 1.29 0.01 1 302 . 60 ARG HD2 H 3.06 0.01 1 303 . 60 ARG HD3 H 3.06 0.01 1 304 . 60 ARG N N 125.2 0.2 1 305 . 61 LEU H H 9.03 0.01 1 306 . 61 LEU HA H 4.74 0.01 1 307 . 61 LEU HB2 H 1.70 0.01 1 308 . 61 LEU HB3 H 1.70 0.01 1 309 . 61 LEU HG H 1.45 0.01 1 310 . 61 LEU HD1 H 0.61 0.01 2 311 . 61 LEU HD2 H 0.96 0.01 2 312 . 61 LEU N N 123.5 0.2 1 313 . 62 PHE H H 8.95 0.01 1 314 . 62 PHE HA H 5.58 0.01 1 315 . 62 PHE HB2 H 2.63 0.01 2 316 . 62 PHE HB3 H 2.78 0.01 2 317 . 62 PHE HD1 H 7.17 0.01 1 318 . 62 PHE HD2 H 7.17 0.01 1 319 . 62 PHE HE1 H 7.24 0.01 1 320 . 62 PHE HE2 H 7.24 0.01 1 321 . 62 PHE HZ H 7.28 0.01 1 322 . 62 PHE N N 122.3 0.2 1 323 . 63 VAL H H 8.68 0.01 1 324 . 63 VAL HA H 5.32 0.01 1 325 . 63 VAL HB H 2.06 0.01 1 326 . 63 VAL HG1 H 0.65 0.01 2 327 . 63 VAL HG2 H 0.84 0.01 2 328 . 63 VAL N N 115.2 0.2 1 329 . 64 ASP H H 8.81 0.01 1 330 . 64 ASP HA H 4.73 0.01 1 331 . 64 ASP HB2 H 2.61 0.01 2 332 . 64 ASP HB3 H 3.42 0.01 2 333 . 64 ASP N N 122.9 0.2 1 334 . 65 LYS H H 8.11 0.01 1 335 . 65 LYS HA H 4.20 0.01 1 336 . 65 LYS HB2 H 1.74 0.01 2 337 . 65 LYS HB3 H 1.92 0.01 2 338 . 65 LYS HG2 H 1.52 0.01 1 339 . 65 LYS HG3 H 1.52 0.01 1 340 . 65 LYS N N 115.2 0.2 1 341 . 66 LEU H H 8.11 0.01 1 342 . 66 LEU HA H 4.43 0.01 1 343 . 66 LEU HB2 H 1.78 0.01 1 344 . 66 LEU HB3 H 1.78 0.01 1 345 . 66 LEU HD1 H 0.85 0.01 2 346 . 66 LEU HD2 H 0.93 0.01 2 347 . 66 LEU N N 120.8 0.2 1 348 . 67 ASP H H 8.11 0.01 1 349 . 67 ASP HA H 4.20 0.01 1 350 . 67 ASP HB2 H 2.90 0.01 2 351 . 67 ASP HB3 H 3.12 0.01 2 352 . 67 ASP N N 114.0 0.2 1 353 . 68 ASN H H 8.17 0.01 1 354 . 68 ASN HA H 5.39 0.01 1 355 . 68 ASN HB2 H 2.01 0.01 2 356 . 68 ASN HB3 H 3.01 0.01 2 357 . 68 ASN HD21 H 6.56 0.01 2 358 . 68 ASN HD22 H 7.88 0.01 2 359 . 68 ASN N N 114.0 0.2 1 360 . 69 ILE H H 9.08 0.01 1 361 . 69 ILE HA H 4.06 0.01 1 362 . 69 ILE HB H 2.57 0.01 1 363 . 69 ILE HG12 H 1.73 0.01 1 364 . 69 ILE HG13 H 1.73 0.01 1 365 . 69 ILE HG2 H 1.17 0.01 1 366 . 69 ILE HD1 H 0.70 0.01 1 367 . 69 ILE N N 119.3 0.2 1 368 . 70 ALA H H 9.49 0.01 1 369 . 70 ALA HA H 4.64 0.01 1 370 . 70 ALA HB H 1.42 0.01 1 371 . 70 ALA N N 131.2 0.2 1 372 . 71 GLN H H 7.28 0.01 1 373 . 71 GLN HA H 4.72 0.01 1 374 . 71 GLN HB2 H 1.91 0.01 2 375 . 71 GLN HB3 H 2.13 0.01 2 376 . 71 GLN HG2 H 2.26 0.01 1 377 . 71 GLN HG3 H 2.26 0.01 1 378 . 71 GLN HE21 H 6.45 0.01 2 379 . 71 GLN HE22 H 7.25 0.01 2 380 . 71 GLN N N 113.5 0.2 1 381 . 72 VAL H H 8.84 0.01 1 382 . 72 VAL HA H 3.61 0.01 1 383 . 72 VAL HB H 2.09 0.01 1 384 . 72 VAL HG1 H 0.86 0.01 2 385 . 72 VAL HG2 H 1.17 0.01 2 386 . 72 VAL N N 125.0 0.2 1 387 . 74 ARG H H 9.22 0.01 1 388 . 74 ARG HA H 5.68 0.01 1 389 . 74 ARG HB2 H 2.07 0.01 1 390 . 74 ARG HB3 H 2.07 0.01 1 391 . 74 ARG HG2 H 1.85 0.01 2 392 . 74 ARG HG3 H 1.97 0.01 2 393 . 74 ARG HD2 H 3.34 0.01 1 394 . 74 ARG HD3 H 3.34 0.01 1 395 . 74 ARG N N 122.8 0.2 1 396 . 75 VAL H H 8.43 0.01 1 397 . 75 VAL HA H 4.77 0.01 1 398 . 75 VAL HB H 2.22 0.01 1 399 . 75 VAL HG1 H 1.16 0.01 2 400 . 75 VAL HG2 H 1.26 0.01 2 401 . 75 VAL N N 121.0 0.2 1 402 . 76 GLY H H 8.61 0.01 1 403 . 76 GLY HA2 H 3.01 0.01 2 404 . 76 GLY HA3 H 4.24 0.01 2 405 . 76 GLY N N 120.8 0.2 1 stop_ save_ save_shift_set_300K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ci2 _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 . 1 LYS H H 8.74 0.01 1 2 . 1 LYS N N 127.1 0.2 1 3 . 2 THR H H 8.52 0.01 1 4 . 2 THR N N 110.3 0.2 1 5 . 3 GLU H H 6.70 0.01 1 6 . 3 GLU N N 116.5 0.2 1 7 . 4 TRP H H 8.23 0.01 1 8 . 4 TRP N N 118.5 0.2 1 9 . 6 GLU H H 10.76 0.01 1 10 . 6 GLU N N 120.0 0.2 1 11 . 7 LEU H H 7.86 0.01 1 12 . 7 LEU N N 118.7 0.2 1 13 . 8 VAL H H 7.12 0.01 1 14 . 8 VAL N N 119.1 0.2 1 15 . 9 GLY H H 9.07 0.01 1 16 . 9 GLY N N 116.2 0.2 1 17 . 10 LYS H H 7.78 0.01 1 18 . 10 LYS N N 118.9 0.2 1 19 . 11 SER H H 8.59 0.01 1 20 . 11 SER N N 115.6 0.2 1 21 . 12 VAL H H 8.38 0.01 1 22 . 12 VAL N N 122.8 0.2 1 23 . 13 GLU H H 8.37 0.01 1 24 . 13 GLU N N 118.8 0.2 1 25 . 14 GLU H H 7.61 0.01 1 26 . 14 GLU N N 120.3 0.2 1 27 . 15 ALA H H 8.44 0.01 1 28 . 15 ALA N N 120.1 0.2 1 29 . 16 LYS H H 8.44 0.01 1 30 . 16 LYS N N 115.8 0.2 1 31 . 17 LYS H H 6.94 0.01 1 32 . 17 LYS N N 115.4 0.2 1 33 . 18 VAL H H 7.48 0.01 1 34 . 18 VAL N N 119.3 0.2 1 35 . 19 ILE H H 8.10 0.01 1 36 . 19 ILE N N 119.5 0.2 1 37 . 20 LEU H H 7.88 0.01 1 38 . 20 LEU N N 115.9 0.2 1 39 . 21 GLN H H 7.31 0.01 1 40 . 21 GLN N N 118.0 0.2 1 41 . 22 ASP H H 7.62 0.01 1 42 . 22 ASP N N 118.5 0.2 1 43 . 23 LYS H H 9.11 0.01 1 44 . 23 LYS N N 123.7 0.2 1 45 . 25 GLU H H 9.54 0.01 1 46 . 25 GLU N N 118.0 0.2 1 47 . 26 ALA H H 8.02 0.01 1 48 . 26 ALA N N 123.3 0.2 1 49 . 27 GLN H H 8.90 0.01 1 50 . 27 GLN N N 123.4 0.2 1 51 . 28 ILE H H 8.30 0.01 1 52 . 28 ILE N N 126.0 0.2 1 53 . 29 ILE H H 7.95 0.01 1 54 . 29 ILE N N 129.2 0.2 1 55 . 30 VAL H H 8.47 0.01 1 56 . 30 VAL N N 128.3 0.2 1 57 . 31 LEU H H 9.12 0.01 1 58 . 31 LEU N N 130.5 0.2 1 59 . 33 VAL H H 8.77 0.01 1 60 . 33 VAL N N 123.7 0.2 1 61 . 34 GLY H H 8.64 0.01 1 62 . 34 GLY N N 112.9 0.2 1 63 . 35 THR H H 7.85 0.01 1 64 . 35 THR N N 114.6 0.2 1 65 . 36 ILE H H 8.16 0.01 1 66 . 36 ILE N N 124.2 0.2 1 67 . 37 VAL H H 8.14 0.01 1 68 . 37 VAL N N 123.7 0.2 2 69 . 38 THR H H 8.03 0.01 1 70 . 38 THR N N 117.1 0.2 1 71 . 39 MET H H 8.37 0.01 1 72 . 39 MET N N 122.7 0.2 1 73 . 40 GLY H H 8.52 0.01 1 74 . 40 GLY N N 110.3 0.2 1 75 . 41 GLN H H 8.25 0.01 1 76 . 41 GLN N N 120.0 0.2 1 77 . 51 GLY H H 8.41 0.01 1 78 . 51 GLY N N 109.8 0.2 1 79 . 52 MET H H 8.37 0.01 1 80 . 52 MET N N 122.7 0.2 1 81 . 53 GLU H H 8.53 0.01 1 82 . 53 GLU N N 122.5 0.2 1 83 . 54 TYR H H 8.23 0.01 1 84 . 54 TYR N N 123.7 0.2 1 85 . 55 ARG H H 8.69 0.01 1 86 . 55 ARG N N 129.9 0.2 1 87 . 56 ILE H H 8.06 0.01 1 88 . 56 ILE N N 121.5 0.2 1 89 . 57 ASP H H 8.39 0.01 1 90 . 57 ASP N N 116.4 0.2 1 91 . 58 ARG H H 7.31 0.01 1 92 . 58 ARG N N 123.1 0.2 1 93 . 59 VAL H H 8.12 0.01 1 94 . 59 VAL N N 122.7 0.2 1 95 . 60 ARG H H 8.69 0.01 1 96 . 60 ARG N N 126.1 0.2 1 97 . 61 LEU H H 9.03 0.01 1 98 . 61 LEU N N 124.0 0.2 1 99 . 62 PHE H H 9.01 0.01 1 100 . 62 PHE N N 123.0 0.2 1 101 . 63 VAL H H 8.70 0.01 1 102 . 63 VAL N N 115.6 0.2 1 103 . 64 ASP H H 8.83 0.01 1 104 . 64 ASP N N 123.6 0.2 1 105 . 65 LYS H H 8.19 0.01 1 106 . 65 LYS N N 115.9 0.2 1 107 . 66 LEU H H 8.10 0.01 1 108 . 66 LEU N N 121.5 0.2 1 109 . 67 ASP H H 8.13 0.01 1 110 . 67 ASP N N 114.7 0.2 1 111 . 68 ASN H H 8.14 0.01 1 112 . 68 ASN N N 114.6 0.2 1 113 . 69 ILE H H 9.13 0.01 1 114 . 69 ILE N N 119.9 0.2 1 115 . 70 ALA H H 9.55 0.01 1 116 . 70 ALA N N 132.1 0.2 1 117 . 71 GLN H H 7.28 0.01 1 118 . 71 GLN N N 114.2 0.2 1 119 . 72 VAL H H 8.90 0.01 1 120 . 72 VAL N N 125.8 0.2 1 121 . 74 ARG H H 9.30 0.01 1 122 . 74 ARG N N 123.6 0.2 1 123 . 75 VAL H H 8.51 0.01 1 124 . 75 VAL N N 121.8 0.2 1 125 . 76 GLY H H 8.62 0.01 1 126 . 76 GLY N N 121.5 0.2 1 stop_ save_