data_6059 #Corrected using PDB structure: 2FNFX # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 11 H HA 4.81 3.89 # 25 C HA 3.93 4.86 # 27 L HA 4.73 3.77 # 44 F HA 4.19 5.07 # 46 C HA 6.23 5.15 # 54 I HA 3.57 4.33 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 42 C CB 31.79 37.32 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 45 T N 127.75 114.18 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.15 0.09 -0.58 N/A -1.95 -0.19 # #bmr6059.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6059.str file): #HA CA CB CO N HN #N/A -0.24 -0.24 N/A -1.95 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 +/-0.28 +/-0.29 N/A +/-0.68 +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.573 0.940 0.988 N/A 0.768 0.430 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.194 1.051 1.039 N/A 2.484 0.387 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ras-induced losing of interaction between C1 and RBD domains of Nore1 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guiberman Elena . . 2 Wohlgemuth Sabine . . 3 Herrmann Christian . . 4 Harjes Stefan . . 5 Muller Karl-Heinz . . 6 Bayer Peter . . stop_ _BMRB_accession_number 6059 _BMRB_flat_file_name bmr6059.str _Entry_type new _Submission_date 2004-01-02 _Accession_date 2004-01-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 273 '15N chemical shifts' 55 '13C chemical shifts' 110 'coupling constants' 42 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Ras-induced losing of interaction between C1 and RBD domains of Nore1 ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guiberman Elena . . 2 Wohlgemuth Sabine . . 3 Herrmann Christian . . 4 Harjes Stefan . . 5 Muller Karl-Heinz . . 6 Bayer Peter . . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2004 save_ ################################## # Molecular system description # ################################## save_system_Nore1 _Saveframe_category molecular_system _Mol_system_name Nore1 _Abbreviation_common Nore1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "C1 domain, Nore1" $Nore1 "ZINC ION (2+), 1" $ZN_2+ "ZINC ION (2+), 2" $ZN_2+ stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'other bound and free' loop_ _Biological_function "Ras-effektor" "Membran-binding" Apoptosis stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1RFH ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Nore1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "putative Ras effector" _Name_variant . _Abbreviation_common Nore1 _Molecular_mass 8255 _Mol_thiol_state 'other bound and free' ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; PRVLAERGEGHRFVELALRG GPGWCDLCGREVLRQALRCA NCKFTCHSECRSLIQLDCR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 108 PRO 2 109 ARG 3 110 VAL 4 111 LEU 5 112 ALA 6 113 GLU 7 114 ARG 8 115 GLY 9 116 GLU 10 117 GLY 11 118 HIS 12 119 ARG 13 120 PHE 14 121 VAL 15 122 GLU 16 123 LEU 17 124 ALA 18 125 LEU 19 126 ARG 20 127 GLY 21 128 GLY 22 129 PRO 23 130 GLY 24 131 TRP 25 132 CYS 26 133 ASP 27 134 LEU 28 135 CYS 29 136 GLY 30 137 ARG 31 138 GLU 32 139 VAL 33 140 LEU 34 141 ARG 35 142 GLN 36 143 ALA 37 144 LEU 38 145 ARG 39 146 CYS 40 147 ALA 41 148 ASN 42 149 CYS 43 150 LYS 44 151 PHE 45 152 THR 46 153 CYS 47 154 HIS 48 155 SER 49 156 GLU 50 157 CYS 51 158 ARG 52 159 SER 53 160 LEU 54 161 ILE 55 162 GLN 56 163 LEU 57 164 ASP 58 165 CYS 59 166 ARG stop_ save_ ############# # Ligands # ############# save_ZN_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'ZINC (II) ION' _Abbreviation_common Zn _Name_IUPAC . _BMRB_code ZN_2+ _PDB_code ZN _Mol_empirical_formula ZN1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN ? 2+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination "C1 domain, Nore1" 25 CYS SG "ZINC ION (2+), 1" . . ZN single coordination "C1 domain, Nore1" 28 CYS SG "ZINC ION (2+), 1" . . ZN single coordination "C1 domain, Nore1" 50 CYS SG "ZINC ION (2+), 1" . . ZN single coordination "C1 domain, Nore1" 39 CYS SG "ZINC ION (2+), 2" . . ZN single coordination "C1 domain, Nore1" 42 CYS SG "ZINC ION (2+), 2" . . ZN single coordination "C1 domain, Nore1" 58 CYS SG "ZINC ION (2+), 2" . . ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nore1 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $Nore1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nore1 2.0 mM "[U-95% 13C; U-90% 15N]" "pottasium phosphate puffer" 20.0 mM . NaN3 0.5 mM . DTE 4 mM . stop_ save_ ############################ # Computer software used # ############################ save_Aurelia _Saveframe_category software _Name Aurelia _Version 2.8.11 loop_ _Task "Visualisation of NMR-Spectra" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HNCACB 1H-15N NOESY CCONH HCCONH 1H-N15 TOCSY HCCH-COSY ; save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.2 pH temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "C1 domain, Nore1" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 PRO CA C 63.25 . . 2 1 PRO CB C 31.66 . . 3 1 PRO HG2 H 2.04 . . 4 1 PRO HG3 H 2.04 . . 5 1 PRO HD2 H 3.90 . . 6 1 PRO HD3 H 3.90 . . 7 1 PRO HA H 4.43 . . 8 1 PRO HB2 H 2.32 . . 9 2 ARG H H 8.45 . . 10 2 ARG N N 118.57 . . 11 2 ARG CA C 56.56 . . 12 2 ARG CB C 29.73 . . 13 2 ARG HB3 H 1.84 . . 14 2 ARG HG2 H 1.65 . . 15 2 ARG HG3 H 1.65 . . 16 2 ARG HD2 H 3.21 . . 17 2 ARG HD3 H 3.21 . . 18 2 ARG HA H 4.20 . . 19 2 ARG HB2 H 1.79 . . 20 3 VAL H H 7.83 . . 21 3 VAL N N 118.28 . . 22 3 VAL CA C 62.42 . . 23 3 VAL CB C 31.79 . . 24 3 VAL HG1 H 0.95 . . 25 3 VAL HG2 H 0.92 . . 26 3 VAL HA H 4.04 . . 27 3 VAL HB H 2.17 . . 28 4 LEU H H 8.00 . . 29 4 LEU N N 123.23 . . 30 4 LEU CA C 54.79 . . 31 4 LEU CB C 41.79 . . 32 4 LEU HD1 H 0.89 . . 33 4 LEU HD2 H 0.89 . . 34 4 LEU HG H 1.59 . . 35 4 LEU HA H 4.29 . . 36 4 LEU HB2 H 1.68 . . 37 5 ALA H H 8.04 . . 38 5 ALA N N 122.81 . . 39 5 ALA CA C 51.86 . . 40 5 ALA CB C 18.68 . . 41 5 ALA HA H 4.32 . . 42 5 ALA HB H 1.43 . . 43 6 GLU H H 8.29 . . 44 6 GLU N N 118.71 . . 45 6 GLU CA C 55.83 . . 46 6 GLU CB C 29.46 . . 47 6 GLU HG2 H 2.30 . . 48 6 GLU HG3 H 2.30 . . 49 6 GLU HA H 4.34 . . 50 6 GLU HB2 H 2.02 . . 51 7 ARG H H 8.30 . . 52 7 ARG N N 119.13 . . 53 7 ARG CA C 55.57 . . 54 7 ARG CB C 30.56 . . 55 7 ARG HG2 H 1.72 . . 56 7 ARG HG3 H 1.72 . . 57 7 ARG HD2 H 3.20 . . 58 7 ARG HD3 H 3.20 . . 59 7 ARG HA H 4.41 . . 60 7 ARG HB2 H 1.90 . . 61 8 GLY H H 8.19 . . 62 8 GLY N N 108.36 . . 63 8 GLY CA C 44.94 . . 64 8 GLY HA2 H 3.91 . . 65 9 GLU H H 8.68 . . 66 9 GLU N N 120.69 . . 67 9 GLU CA C 55.88 . . 68 9 GLU CB C 30.88 . . 69 9 GLU HG2 H 2.27 . . 70 9 GLU HG3 H 2.27 . . 71 9 GLU HA H 4.40 . . 72 9 GLU HB2 H 1.91 . . 73 10 GLY H H 8.38 . . 74 10 GLY N N 107.23 . . 75 10 GLY CA C 44.63 . . 76 10 GLY HA3 H 3.74 . . 77 10 GLY HA2 H 4.06 . . 78 11 HIS H H 8.06 . . 79 11 HIS N N 117.13 . . 80 11 HIS CA C 55.57 . . 81 11 HIS CB C 31.19 . . 82 11 HIS HB3 H 2.55 . . 83 11 HIS HA H 4.96 . . 84 11 HIS HB2 H 2.80 . . 85 12 ARG H H 8.90 . . 86 12 ARG N N 125.78 . . 87 12 ARG CA C 54.00 . . 88 12 ARG CB C 31.19 . . 89 12 ARG HG2 H 1.53 . . 90 12 ARG HG3 H 1.63 . . 91 12 ARG HD2 H 3.23 . . 92 12 ARG HD3 H 3.23 . . 93 12 ARG HA H 4.66 . . 94 12 ARG HB2 H 1.83 . . 95 13 PHE H H 8.89 . . 96 13 PHE N N 121.82 . . 97 13 PHE CA C 60.87 . . 98 13 PHE CB C 39.61 . . 99 13 PHE HA H 4.48 . . 100 13 PHE HB2 H 2.85 . . 101 14 VAL H H 8.70 . . 102 14 VAL N N 119.70 . . 103 14 VAL CA C 59.24 . . 104 14 VAL CB C 34.82 . . 105 14 VAL HG1 H 1.07 . . 106 14 VAL HG2 H 0.99 . . 107 14 VAL HA H 4.57 . . 108 14 VAL HB H 2.28 . . 109 15 GLU H H 8.67 . . 110 15 GLU N N 122.10 . . 111 15 GLU CA C 57.59 . . 112 15 GLU CB C 29.51 . . 113 15 GLU HG2 H 2.25 . . 114 15 GLU HG3 H 2.25 . . 115 15 GLU HA H 4.43 . . 116 15 GLU HB2 H 1.97 . . 117 16 LEU H H 8.49 . . 118 16 LEU N N 126.34 . . 119 16 LEU CA C 52.96 . . 120 16 LEU CB C 43.90 . . 121 16 LEU HD1 H 0.82 . . 122 16 LEU HD2 H 0.82 . . 123 16 LEU HG H 1.27 . . 124 16 LEU HA H 4.59 . . 125 16 LEU HB2 H 1.53 . . 126 17 ALA H H 8.53 . . 127 17 ALA N N 128.18 . . 128 17 ALA CA C 51.20 . . 129 17 ALA CB C 18.10 . . 130 17 ALA HA H 4.46 . . 131 17 ALA HB H 1.37 . . 132 18 LEU H H 8.22 . . 133 18 LEU N N 123.94 . . 134 18 LEU CA C 53.97 . . 135 18 LEU CB C 40.10 . . 136 18 LEU HD1 H 0.69 . . 137 18 LEU HD2 H 0.69 . . 138 18 LEU HG H 1.49 . . 139 18 LEU HA H 4.36 . . 140 18 LEU HB2 H 1.58 . . 141 19 ARG H H 8.29 . . 142 19 ARG N N 120.19 . . 143 20 GLY CA C 45.28 . . 144 20 GLY HA2 H 4.04 . . 145 21 GLY H H 7.59 . . 146 21 GLY N N 108.12 . . 147 21 GLY CA C 43.64 . . 148 21 GLY HA3 H 3.99 . . 149 21 GLY HA2 H 4.28 . . 150 22 PRO CA C 62.43 . . 151 22 PRO CB C 32.62 . . 152 22 PRO HB3 H 2.05 . . 153 22 PRO HA H 4.57 . . 154 22 PRO HB2 H 2.26 . . 155 23 GLY H H 8.30 . . 156 23 GLY N N 106.68 . . 157 23 GLY CA C 43.06 . . 158 23 GLY HA3 H 3.19 . . 159 23 GLY HA2 H 4.41 . . 160 24 TRP H H 8.34 . . 161 24 TRP N N 120.26 . . 162 24 TRP CA C 56.17 . . 163 24 TRP CB C 31.50 . . 164 24 TRP HA H 4.75 . . 165 24 TRP HB2 H 2.89 . . 166 25 CYS H H 7.87 . . 167 25 CYS N N 124.08 . . 168 25 CYS CA C 57.66 . . 169 25 CYS CB C 30.88 . . 170 25 CYS HB3 H 3.40 . . 171 25 CYS HA H 4.08 . . 172 25 CYS HB2 H 2.02 . . 173 26 ASP H H 9.26 . . 174 26 ASP N N 128.32 . . 175 26 ASP CA C 56.17 . . 176 26 ASP CB C 40.02 . . 177 26 ASP HB3 H 1.90 . . 178 26 ASP HA H 4.42 . . 179 26 ASP HB2 H 1.21 . . 180 27 LEU H H 8.86 . . 181 27 LEU N N 121.54 . . 182 27 LEU CA C 55.25 . . 183 27 LEU CB C 42.44 . . 184 27 LEU HB3 H 2.00 . . 185 27 LEU HD1 H 1.09 . . 186 27 LEU HD2 H 1.09 . . 187 27 LEU HG H 1.71 . . 188 27 LEU HA H 4.88 . . 189 27 LEU HB2 H 2.33 . . 190 28 CYS H H 8.68 . . 191 28 CYS N N 116.73 . . 192 28 CYS CA C 58.69 . . 193 28 CYS CB C 30.88 . . 194 28 CYS HB3 H 3.08 . . 195 28 CYS HA H 4.86 . . 196 28 CYS HB2 H 3.32 . . 197 29 GLY H H 7.93 . . 198 29 GLY N N 111.50 . . 199 29 GLY CA C 46.19 . . 200 29 GLY HA2 H 4.02 . . 201 30 ARG H H 7.80 . . 202 30 ARG N N 117.17 . . 203 30 ARG CA C 54.32 . . 204 30 ARG CB C 32.75 . . 205 30 ARG HB3 H 1.98 . . 206 30 ARG HG2 H 1.75 . . 207 30 ARG HG3 H 1.75 . . 208 30 ARG HD2 H 3.26 . . 209 30 ARG HD3 H 3.26 . . 210 30 ARG HA H 4.63 . . 211 30 ARG HB2 H 2.05 . . 212 31 GLU H H 8.61 . . 213 31 GLU N N 119.01 . . 214 31 GLU CA C 56.19 . . 215 31 GLU CB C 29.94 . . 216 31 GLU HB3 H 1.92 . . 217 31 GLU HG2 H 2.29 . . 218 31 GLU HG3 H 2.29 . . 219 31 GLU HA H 3.92 . . 220 31 GLU HB2 H 1.65 . . 221 32 VAL H H 8.01 . . 222 32 VAL N N 122.81 . . 223 32 VAL CA C 59.94 . . 224 32 VAL CB C 32.40 . . 225 32 VAL HG1 H 0.05 . . 226 32 VAL HG2 H 0.58 . . 227 32 VAL HA H 4.06 . . 228 32 VAL HB H 1.12 . . 229 33 LEU H H 8.90 . . 230 33 LEU N N 124.51 . . 231 33 LEU CA C 54.32 . . 232 33 LEU CB C 43.07 . . 233 33 LEU HD1 H 0.87 . . 234 33 LEU HD2 H 0.77 . . 235 33 LEU HG H 1.51 . . 236 33 LEU HA H 4.52 . . 237 34 ARG H H 8.21 . . 238 34 ARG N N 114.19 . . 239 34 ARG CA C 57.13 . . 240 34 ARG CB C 30.25 . . 241 34 ARG HG2 H 1.55 . . 242 34 ARG HG3 H 1.55 . . 243 34 ARG HD2 H 3.26 . . 244 34 ARG HD3 H 3.26 . . 245 34 ARG HA H 4.30 . . 246 34 ARG HB2 H 2.00 . . 247 35 GLN H H 9.03 . . 248 35 GLN N N 118.85 . . 249 35 GLN CA C 55.57 . . 250 35 GLN CB C 28.69 . . 251 35 GLN HG2 H 2.31 . . 252 35 GLN HG3 H 2.31 . . 253 35 GLN HA H 4.42 . . 254 35 GLN HB2 H 2.08 . . 255 36 ALA H H 8.63 . . 256 36 ALA N N 121.96 . . 257 36 ALA CA C 50.24 . . 258 36 ALA CB C 21.63 . . 259 36 ALA HA H 4.65 . . 260 36 ALA HB H 1.24 . . 261 37 LEU H H 8.72 . . 262 37 LEU N N 118.57 . . 263 37 LEU CA C 52.74 . . 264 37 LEU CB C 45.16 . . 265 37 LEU HB3 H 1.19 . . 266 37 LEU HD1 H 0.68 . . 267 37 LEU HD2 H 0.74 . . 268 37 LEU HG H 1.51 . . 269 37 LEU HA H 5.26 . . 270 37 LEU HB2 H 1.85 . . 271 38 ARG H H 9.19 . . 272 38 ARG N N 118.18 . . 273 38 ARG CA C 53.54 . . 274 38 ARG CB C 34.31 . . 275 38 ARG HB3 H 1.73 . . 276 38 ARG HG2 H 1.41 . . 277 38 ARG HG3 H 1.41 . . 278 38 ARG HD2 H 3.06 . . 279 38 ARG HD3 H 2.99 . . 280 38 ARG HA H 5.83 . . 281 38 ARG HB2 H 1.67 . . 282 39 CYS H H 9.44 . . 283 39 CYS N N 130.73 . . 284 39 CYS CA C 58.27 . . 285 39 CYS CB C 28.79 . . 286 39 CYS HB3 H 1.98 . . 287 39 CYS HA H 4.17 . . 288 39 CYS HB2 H 3.12 . . 289 40 ALA H H 9.12 . . 290 40 ALA N N 132.68 . . 291 40 ALA CA C 53.68 . . 292 40 ALA CB C 18.63 . . 293 40 ALA HA H 4.20 . . 294 40 ALA HB H 1.50 . . 295 41 ASN H H 8.98 . . 296 41 ASN N N 115.74 . . 297 41 ASN CA C 54.22 . . 298 41 ASN CB C 39.44 . . 299 41 ASN HA H 4.76 . . 300 41 ASN HB2 H 2.81 . . 301 42 CYS H H 8.15 . . 302 42 CYS N N 117.15 . . 303 42 CYS CA C 58.73 . . 304 42 CYS CB C 32.13 . . 305 42 CYS HB3 H 3.50 . . 306 42 CYS HA H 5.04 . . 307 42 CYS HB2 H 3.10 . . 308 43 LYS H H 7.76 . . 309 43 LYS N N 115.43 . . 310 43 LYS CA C 58.12 . . 311 43 LYS CB C 28.83 . . 312 43 LYS HG2 H 1.30 . . 313 43 LYS HG3 H 1.20 . . 314 43 LYS HD2 H 1.63 . . 315 43 LYS HD3 H 1.55 . . 316 43 LYS HE2 H 2.95 . . 317 43 LYS HE3 H 2.95 . . 318 43 LYS HA H 4.06 . . 319 43 LYS HB2 H 2.32 . . 320 44 PHE H H 8.52 . . 321 44 PHE N N 123.94 . . 322 44 PHE CA C 59.92 . . 323 44 PHE CB C 39.79 . . 324 44 PHE HB3 H 3.69 . . 325 44 PHE HA H 4.34 . . 326 44 PHE HB2 H 2.76 . . 327 45 THR H H 9.53 . . 328 45 THR N N 127.75 . . 329 45 THR CA C 61.89 . . 330 45 THR CB C 70.56 . . 331 45 THR HG2 H 1.13 . . 332 45 THR HA H 5.57 . . 333 45 THR HB H 4.22 . . 334 46 CYS H H 9.69 . . 335 46 CYS N N 118.12 . . 336 46 CYS CA C 54.03 . . 337 46 CYS CB C 32.92 . . 338 46 CYS HB3 H 3.22 . . 339 46 CYS HA H 6.38 . . 340 46 CYS HB2 H 2.84 . . 341 47 HIS H H 8.10 . . 342 47 HIS N N 115.60 . . 343 47 HIS CA C 58.63 . . 344 47 HIS CB C 30.44 . . 345 47 HIS HB3 H 3.66 . . 346 47 HIS HA H 4.59 . . 347 47 HIS HB2 H 3.73 . . 348 48 SER CA C 61.50 . . 349 48 SER CB C 62.12 . . 350 48 SER HB2 H 3.95 . . 351 49 GLU H H 9.89 . . 352 49 GLU N N 117.67 . . 353 49 GLU CA C 58.69 . . 354 49 GLU CB C 28.06 . . 355 49 GLU HG2 H 2.43 . . 356 49 GLU HG3 H 2.43 . . 357 49 GLU HA H 4.23 . . 358 49 GLU HB2 H 2.06 . . 359 50 CYS H H 7.40 . . 360 50 CYS N N 116.82 . . 361 50 CYS CA C 60.88 . . 362 50 CYS CB C 30.25 . . 363 50 CYS HB3 H 2.95 . . 364 50 CYS HA H 4.31 . . 365 50 CYS HB2 H 3.28 . . 366 51 ARG H H 7.05 . . 367 51 ARG N N 119.09 . . 368 51 ARG CA C 59.08 . . 369 51 ARG CB C 29.30 . . 370 51 ARG HB3 H 1.64 . . 371 51 ARG HG2 H 1.15 . . 372 51 ARG HG3 H 0.98 . . 373 51 ARG HD2 H 2.64 . . 374 51 ARG HD3 H 2.88 . . 375 51 ARG HA H 3.74 . . 376 51 ARG HB2 H 1.48 . . 377 52 SER H H 8.36 . . 378 52 SER N N 110.79 . . 379 52 SER CA C 59.45 . . 380 52 SER CB C 62.15 . . 381 52 SER HB3 H 3.94 . . 382 52 SER HA H 4.78 . . 383 52 SER HB2 H 4.17 . . 384 53 LEU H H 7.50 . . 385 53 LEU N N 118.97 . . 386 53 LEU CA C 53.94 . . 387 53 LEU CB C 41.58 . . 388 53 LEU HD1 H 0.96 . . 389 53 LEU HD2 H 0.96 . . 390 53 LEU HG H 1.87 . . 391 53 LEU HA H 4.40 . . 392 53 LEU HB2 H 1.58 . . 393 54 ILE H H 7.09 . . 394 54 ILE N N 118.43 . . 395 54 ILE CA C 62.70 . . 396 54 ILE CB C 38.28 . . 397 54 ILE HG2 H 0.68 . . 398 54 ILE HA H 3.72 . . 399 54 ILE HB H 1.71 . . 400 55 GLN H H 8.83 . . 401 55 GLN N N 125.33 . . 402 55 GLN CA C 54.79 . . 403 55 GLN CB C 29.74 . . 404 55 GLN HG2 H 2.43 . . 405 55 GLN HG3 H 2.43 . . 406 55 GLN HA H 4.49 . . 407 55 GLN HB2 H 1.89 . . 408 56 LEU H H 7.09 . . 409 56 LEU N N 119.37 . . 410 56 LEU CA C 54.24 . . 411 56 LEU CB C 43.37 . . 412 56 LEU HD1 H 1.02 . . 413 56 LEU HD2 H 1.02 . . 414 56 LEU HG H 1.80 . . 415 56 LEU HA H 4.48 . . 416 56 LEU HB2 H 1.58 . . 417 57 ASP H H 8.78 . . 418 57 ASP N N 123.89 . . 419 57 ASP CA C 53.37 . . 420 57 ASP CB C 40.87 . . 421 57 ASP HA H 4.51 . . 422 57 ASP HB2 H 2.56 . . 423 58 CYS H H 7.92 . . 424 58 CYS N N 122.20 . . 425 58 CYS CA C 60.56 . . 426 58 CYS CB C 28.06 . . 427 58 CYS HB3 H 1.09 . . 428 58 CYS HB2 H 2.40 . . 429 59 ARG H H 7.85 . . 430 59 ARG N N 130.02 . . 431 59 ARG CA C 56.83 . . 432 59 ARG CB C 31.31 . . 433 59 ARG HG2 H 3.86 . . 434 59 ARG HG3 H 3.16 . . 435 59 ARG HD2 H 1.55 . . 436 59 ARG HD3 H 1.55 . . 437 59 ARG HA H 4.20 . . 438 59 ARG HB2 H 1.81 . . stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name "C1 domain, Nore1" loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 3JHNHA 2 ARG H 2 ARG HA 5.60 0.560 3JHNHA 3 VAL H 3 VAL HA 6.45 0.645 3JHNHA 4 LEU H 4 LEU HA 5.61 0.561 3JHNHA 6 GLU H 6 GLU HA 5.94 0.594 3JHNHA 8 GLY H 8 GLY HA 5.42 0.542 3JHNHA 9 GLU H 9 GLU HA 6.49 0.649 3JHNHA 10 GLY H 10 GLY HA 4.82 0.482 3JHNHA 12 ARG H 12 ARG HA 8.10 0.810 3JHNHA 14 VAL H 14 VAL HA 8.68 0.868 3JHNHA 15 GLU H 15 GLU HA 3.66 0.366 3JHNHA 16 LEU H 16 LEU HA 7.77 0.777 3JHNHA 17 ALA H 17 ALA HA 5.57 0.557 3JHNHA 18 LEU H 18 LEU HA 6.56 0.656 3JHNHA 21 GLY H 21 GLY HA 4.60 0.460 3JHNHA 23 GLY H 23 GLY HA 6.70 0.670 3JHNHA 24 TRP H 24 TRP HA 7.90 0.790 3JHNHA 25 CYS H 25 CYS HA 5.41 0.541 3JHNHA 26 ASP H 26 ASP HA 4.62 0.462 3JHNHA 28 CYS H 28 CYS HA 7.07 0.707 3JHNHA 29 GLY H 29 GLY HA 5.20 0.520 3JHNHA 30 ARG H 30 ARG HA 7.56 0.756 3JHNHA 31 GLU H 31 GLU HA 2.67 0.267 3JHNHA 33 LEU H 33 LEU HA 7.21 0.721 3JHNHA 34 ARG H 34 ARG HA 5.93 0.593 3JHNHA 35 GLN H 35 GLN HA 6.20 0.620 3JHNHA 36 ALA H 36 ALA HA 6.46 0.646 3JHNHA 37 LEU H 37 LEU HA 7.95 0.795 3JHNHA 38 ARG H 38 ARG HA 7.27 0.727 3JHNHA 39 CYS H 39 CYS HA 4.52 0.452 3JHNHA 40 ALA H 40 ALA HA 3.20 0.320 3JHNHA 41 ASN H 41 ASN HA 8.06 0.806 3JHNHA 42 CYS H 42 CYS HA 6.76 0.676 3JHNHA 43 LYS H 43 LYS HA 5.98 0.598 3JHNHA 44 FHE H 44 FHE HA 2.31 0.231 3JHNHA 45 THR H 45 THR HA 8.30 0.830 3JHNHA 46 CYS H 46 CYS HA 6.74 0.674 3JHNHA 47 HIS H 47 HIS HA 4.40 0.440 3JHNHA 50 CYS H 50 CYS HA 7.49 0.749 3JHNHA 53 LEU H 53 LEU HA 7.21 0.721 3JHNHA 55 GLN H 55 GLN HA 7.30 0.730 3JHNHA 57 ASP H 57 ASP HA 5.22 0.522 3JHNHA 59 ARG H 59 ARG HA 6.66 0.666 stop_ save_