data_6455 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical shift Assignments for crambin in acetone-water (3:1) mixed solvent ; _BMRB_accession_number 6455 _BMRB_flat_file_name bmr6455.str _Entry_type original _Submission_date 2005-01-11 _Accession_date 2005-01-11 _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 Ahn Hee-Chul . . 2 Juranic Nenad . . 3 Markley John L. . stop_ 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" 218 "13C chemical shifts" 168 "15N chemical shifts" 43 "coupling constants" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-06-26 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 6504 'crambin in DPC micelles' stop_ _Original_release_date 2005-01-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Three-dimensional structure of the water-insoluble protein crambin in dodecylphosphocholine micelles and its minimal solvent-exposed surface ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16569017 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ahn Hee-Chul . . 2 Juranic Nenad . . 3 Macura Slobodan . . 4 Markley John L. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 128 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4398 _Page_last 4404 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name crambin _Abbreviation_common crambin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label crambin $crambin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_crambin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common crambin _Abbreviation_common crambin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; TTCCPSIVARSNFNVCRLPG TPEALCATYTGCIIIPGATC PGDYAN ; loop_ _Residue_seq_code _Residue_label 1 THR 2 THR 3 CYS 4 CYS 5 PRO 6 SER 7 ILE 8 VAL 9 ALA 10 ARG 11 SER 12 ASN 13 PHE 14 ASN 15 VAL 16 CYS 17 ARG 18 LEU 19 PRO 20 GLY 21 THR 22 PRO 23 GLU 24 ALA 25 LEU 26 CYS 27 ALA 28 THR 29 TYR 30 THR 31 GLY 32 CYS 33 ILE 34 ILE 35 ILE 36 PRO 37 GLY 38 ALA 39 THR 40 CYS 41 PRO 42 GLY 43 ASP 44 TYR 45 ALA 46 ASN stop_ _Sequence_homology_query_date 2010-09-18 _Sequence_homology_query_revised_last_date 2010-09-11 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 6504 crambin 100.00 46 100.00 100.00 1.66e-17 BMRB 90 crambin 100.00 46 100.00 100.00 1.66e-17 PDB 1CCM 'Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol' 100.00 46 100.00 100.00 1.66e-17 PDB 1CCN 'Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol' 100.00 46 100.00 100.00 1.66e-17 PDB 1CNR 'Correlated Disorder Of The Pure Pro22(Slash)leu25 Form Of Crambin At 150k Refined To 1.05 Angstroms Resolution' 100.00 46 100.00 100.00 1.66e-17 PDB 1YV8 'Solution Structure Of Crambin In AcetoneWATER MIXED SOLVENT' 100.00 46 100.00 100.00 1.66e-17 PDB 1YVA 'Nmr Solution Structure Of Crambin In Dpc Micelles' 100.00 46 100.00 100.00 1.66e-17 PDB 2EYA 'Dmso Refined Solution Structure Of Crambin In AcetoneWATER' 100.00 46 100.00 100.00 1.66e-17 PDB 2EYB 'Water Refined Solution Structure Of Crambin In AcetoneWATER' 100.00 46 100.00 100.00 1.66e-17 PDB 2EYC 'Dmso Refined Solution Structure Of Crambin In Dpc Micelles' 100.00 46 100.00 100.00 1.66e-17 PDB 2EYD 'Water Refined Solution Structure Of Crambin In Dpc Micelles' 100.00 46 100.00 100.00 1.66e-17 PDB 2FD7 'X-Ray Crystal Structure Of Chemically Synthesized Crambin' 100.00 46 100.00 100.00 1.66e-17 PDB 2FD9 'X-Ray Crystal Structure Of Chemically Synthesized Crambin- {alpha}carboxamide' 100.00 46 100.00 100.00 1.66e-17 SP P01542 'RecName: Full=Crambin' 100.00 46 100.00 100.00 1.66e-17 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $crambin 'Abyssinian crambe' 3721 Eukaryota Viridiplantae Crambe abyssinica 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 $crambin '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 $crambin 0.5 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details acetone:water=3:1 loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.2 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 _Reference_correction_type DSS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 external 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA HNCACB CBCA(CO)NH HCCH-TOCSY C(CO)NH HNCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name crambin _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 THR CA C 62.021 0.4 1 2 . 1 THR CB C 69.506 0.4 1 3 . 1 THR CG2 C 21.967 0.4 1 4 . 1 THR C C 170.162 0.4 1 5 . 1 THR HA H 4.439 0.05 1 6 . 1 THR HB H 4.219 0.05 1 7 . 1 THR HG2 H 1.187 0.05 1 8 . 2 THR CA C 61.833 0.4 1 9 . 2 THR CB C 70.662 0.4 1 10 . 2 THR CG2 C 22.785 0.4 1 11 . 2 THR C C 174.147 0.4 1 12 . 2 THR H H 8.77 0.05 1 13 . 2 THR HA H 5.201 0.05 1 14 . 2 THR HB H 3.762 0.05 1 15 . 2 THR HG2 H 0.784 0.05 1 16 . 2 THR N N 121.209 0.2 1 17 . 3 CYS CA C 54.402 0.4 1 18 . 3 CYS CB C 42.105 0.4 1 19 . 3 CYS C C 174.096 0.4 1 20 . 3 CYS H H 9.15 0.05 1 21 . 3 CYS HA H 4.998 0.05 1 22 . 3 CYS HB3 H 2.581 0.05 2 23 . 3 CYS HB2 H 4.651 0.05 2 24 . 3 CYS N N 125.073 0.2 1 25 . 4 CYS CA C 54.071 0.4 1 26 . 4 CYS CB C 45.5 0.4 1 27 . 4 CYS C C 173.19 0.4 1 28 . 4 CYS H H 9.062 0.05 1 29 . 4 CYS HA H 5.492 0.05 1 30 . 4 CYS HB2 H 2.938 0.05 2 31 . 4 CYS N N 122.21 0.2 1 32 . 5 PRO CA C 64.524 0.4 1 33 . 5 PRO CB C 32.257 0.4 1 34 . 5 PRO CG C 27.16 0.4 1 35 . 5 PRO CD C 51.833 0.4 1 36 . 5 PRO C C 174.572 0.4 1 37 . 5 PRO HA H 4.586 0.05 1 38 . 5 PRO HB3 H 1.715 0.05 2 39 . 5 PRO HB2 H 2.021 0.05 2 40 . 5 PRO HG2 H 2.266 0.05 2 41 . 5 PRO HD2 H 3.843 0.05 2 42 . 5 PRO HD3 H 4.072 0.05 2 43 . 6 SER CA C 57.134 0.4 1 44 . 6 SER CB C 66.932 0.4 1 45 . 6 SER C C 174.548 0.4 1 46 . 6 SER H H 7.042 0.05 1 47 . 6 SER HA H 4.831 0.05 1 48 . 6 SER HB3 H 4.064 0.05 2 49 . 6 SER HB2 H 4.358 0.05 2 50 . 6 SER N N 109.54 0.2 1 51 . 7 ILE CA C 64.585 0.4 1 52 . 7 ILE CB C 38.629 0.4 1 53 . 7 ILE CG1 C 29.275 0.4 2 54 . 7 ILE CD1 C 14.224 0.4 1 55 . 7 ILE CG2 C 18.012 0.4 2 56 . 7 ILE C C 177.84 0.4 1 57 . 7 ILE H H 9.241 0.05 1 58 . 7 ILE HA H 4.152 0.05 1 59 . 7 ILE HB H 2.024 0.05 1 60 . 7 ILE HG13 H 1.361 0.05 9 61 . 7 ILE HG12 H 1.75 0.05 9 62 . 7 ILE HD1 H 1.016 0.05 1 63 . 7 ILE HG2 H 1.061 0.05 4 64 . 7 ILE N N 121.624 0.2 1 65 . 8 VAL CA C 66.755 0.4 1 66 . 8 VAL CB C 32.492 0.4 1 67 . 8 VAL CG2 C 21.606 0.4 2 68 . 8 VAL CG1 C 23.438 0.4 2 69 . 8 VAL C C 177.201 0.4 1 70 . 8 VAL H H 7.713 0.05 1 71 . 8 VAL HA H 3.811 0.05 1 72 . 8 VAL HB H 2.079 0.05 1 73 . 8 VAL HG2 H 1.039 0.05 2 74 . 8 VAL HG1 H 1.121 0.05 2 75 . 8 VAL N N 121.826 0.2 1 76 . 9 ALA CA C 56.089 0.4 1 77 . 9 ALA CB C 20.089 0.4 1 78 . 9 ALA C C 179.105 0.4 1 79 . 9 ALA H H 8.109 0.05 1 80 . 9 ALA HA H 4.526 0.05 1 81 . 9 ALA HB H 1.735 0.05 1 82 . 9 ALA N N 123.023 0.2 1 83 . 10 ARG CA C 58.037 0.4 1 84 . 10 ARG CB C 28.306 0.4 1 85 . 10 ARG CG C 25.511 0.4 1 86 . 10 ARG CD C 40.866 0.4 1 87 . 10 ARG C C 177.725 0.4 1 88 . 10 ARG H H 7.845 0.05 1 89 . 10 ARG HA H 4.622 0.05 1 90 . 10 ARG HB3 H 2.094 0.05 2 91 . 10 ARG HB2 H 2.192 0.05 2 92 . 10 ARG HG3 H 2.052 0.05 2 93 . 10 ARG HG2 H 1.797 0.05 2 94 . 10 ARG HD2 H 3.461 0.05 2 95 . 10 ARG HE H 9.724 0.05 1 96 . 10 ARG HH11 H 6.65 0.05 1 97 . 10 ARG N N 116.254 0.2 1 98 . 11 SER CA C 62.743 0.4 1 99 . 11 SER CB C 63.124 0.4 1 100 . 11 SER C C 176.704 0.4 1 101 . 11 SER H H 8.459 0.05 1 102 . 11 SER HA H 4.429 0.05 1 103 . 11 SER HB2 H 4.12 0.05 2 104 . 11 SER N N 115.579 0.2 1 105 . 12 ASN CA C 56.453 0.4 1 106 . 12 ASN CB C 38.548 0.4 1 107 . 12 ASN C C 177.766 0.4 1 108 . 12 ASN H H 8.585 0.05 1 109 . 12 ASN HA H 4.577 0.05 1 110 . 12 ASN HB3 H 2.754 0.05 2 111 . 12 ASN HB2 H 3.218 0.05 2 112 . 12 ASN HD21 H 7.603 0.05 2 113 . 12 ASN HD22 H 6.763 0.05 2 114 . 12 ASN N N 119.232 0.2 1 115 . 12 ASN ND2 N 108.798 0.2 1 116 . 13 PHE CA C 63.783 0.4 1 117 . 13 PHE CB C 39.357 0.4 1 118 . 13 PHE C C 176.525 0.4 1 119 . 13 PHE H H 9.354 0.05 1 120 . 13 PHE HA H 3.986 0.05 1 121 . 13 PHE HB3 H 3.582 0.05 2 122 . 13 PHE HB2 H 3.85 0.05 2 123 . 13 PHE HD1 H 7.237 0.05 3 124 . 13 PHE HE1 H 7.461 0.05 3 125 . 13 PHE N N 124.924 0.2 1 126 . 14 ASN CA C 56.253 0.4 1 127 . 14 ASN CB C 37.941 0.4 1 128 . 14 ASN C C 178.443 0.4 1 129 . 14 ASN H H 8.834 0.05 1 130 . 14 ASN HA H 4.45 0.05 1 131 . 14 ASN HB3 H 2.813 0.05 2 132 . 14 ASN HB2 H 3.338 0.05 2 133 . 14 ASN HD21 H 7.824 0.05 2 134 . 14 ASN HD22 H 7.099 0.05 2 135 . 14 ASN N N 118.841 0.2 1 136 . 14 ASN ND2 N 108.1 0.2 1 137 . 15 VAL CA C 67.318 0.4 1 138 . 15 VAL CB C 32.147 0.4 1 139 . 15 VAL CG2 C 22.254 0.4 2 140 . 15 VAL CG1 C 23.956 0.4 2 141 . 15 VAL C C 177.388 0.4 1 142 . 15 VAL H H 8.261 0.05 1 143 . 15 VAL HA H 3.736 0.05 1 144 . 15 VAL HB H 2.274 0.05 1 145 . 15 VAL HG2 H 1.031 0.05 2 146 . 15 VAL HG1 H 1.205 0.05 2 147 . 15 VAL N N 119.558 0.2 1 148 . 16 CYS CA C 59.4 0.4 1 149 . 16 CYS CB C 38.578 0.4 1 150 . 16 CYS C C 175.395 0.4 1 151 . 16 CYS H H 8.196 0.05 1 152 . 16 CYS HA H 4.13 0.05 1 153 . 16 CYS HB3 H 3.243 0.05 2 154 . 16 CYS HB2 H 3.557 0.05 2 155 . 16 CYS N N 118.505 0.2 1 156 . 17 ARG CA C 56.843 0.4 1 157 . 17 ARG CB C 30.3 0.4 1 158 . 17 ARG CG C 27.648 0.4 1 159 . 17 ARG CD C 42.621 0.4 1 160 . 17 ARG C C 178.722 0.4 1 161 . 17 ARG H H 7.85 0.05 1 162 . 17 ARG HA H 4.088 0.05 1 163 . 17 ARG HB3 H 1.73 0.05 2 164 . 17 ARG HB2 H 1.892 0.05 2 165 . 17 ARG HG2 H 1.317 0.05 2 166 . 17 ARG HD3 H 2.661 0.05 2 167 . 17 ARG HD2 H 3.342 0.05 2 168 . 17 ARG HE H 7.556 0.05 1 169 . 17 ARG N N 116.046 0.2 1 170 . 18 LEU CA C 60.504 0.4 1 171 . 18 LEU CB C 39.7 0.4 1 172 . 18 LEU H H 7.672 0.05 1 173 . 18 LEU HA H 4.258 0.05 1 174 . 18 LEU HB3 H 1.698 0.05 2 175 . 18 LEU HB2 H 2.11 0.05 2 176 . 18 LEU HD1 H 1.047 0.05 2 177 . 18 LEU HD2 H 0.964 0.05 2 178 . 18 LEU N N 122.095 0.2 1 179 . 19 PRO CA C 64.44 0.4 1 180 . 19 PRO CB C 32.006 0.4 1 181 . 19 PRO CG C 28.124 0.4 1 182 . 19 PRO CD C 50.39 0.4 1 183 . 19 PRO C C 176.261 0.4 1 184 . 19 PRO HA H 4.708 0.05 1 185 . 19 PRO HB3 H 2.021 0.05 2 186 . 19 PRO HB2 H 2.293 0.05 2 187 . 19 PRO HG2 H 2.032 0.05 2 188 . 19 PRO HD2 H 3.713 0.05 2 189 . 19 PRO HD3 H 4.103 0.05 2 190 . 20 GLY CA C 44.909 0.4 1 191 . 20 GLY C C 173.202 0.4 1 192 . 20 GLY H H 8.272 0.05 1 193 . 20 GLY HA3 H 3.602 0.05 2 194 . 20 GLY HA2 H 4.371 0.05 2 195 . 20 GLY N N 104.572 0.2 1 196 . 21 THR CA C 61.199 0.4 1 197 . 21 THR CG2 C 23.5 0.4 1 198 . 21 THR H H 7.005 0.05 1 199 . 21 THR HA H 4.177 0.05 1 200 . 21 THR HB H 4.122 0.05 1 201 . 21 THR HG2 H 1.372 0.05 1 202 . 21 THR N N 117.876 0.2 1 203 . 22 PRO CA C 64.315 0.4 1 204 . 22 PRO CB C 33.32 0.4 1 205 . 22 PRO CG C 28.259 0.4 1 206 . 22 PRO CD C 51.725 0.4 1 207 . 22 PRO C C 177.214 0.4 1 208 . 22 PRO HA H 4.432 0.05 1 209 . 22 PRO HB3 H 1.96 0.05 2 210 . 22 PRO HB2 H 2.69 0.05 2 211 . 22 PRO HG2 H 2.219 0.05 2 212 . 22 PRO HD2 H 3.714 0.05 2 213 . 22 PRO HD3 H 4.156 0.05 2 214 . 23 GLU CA C 61.773 0.4 1 215 . 23 GLU CB C 30.543 0.4 1 216 . 23 GLU CG C 37.04 0.4 1 217 . 23 GLU C C 178.072 0.4 1 218 . 23 GLU H H 9.311 0.05 1 219 . 23 GLU HA H 3.732 0.05 1 220 . 23 GLU HB2 H 2.23 0.05 2 221 . 23 GLU HG3 H 2.407 0.05 2 222 . 23 GLU HG2 H 2.551 0.05 2 223 . 23 GLU N N 124.766 0.2 1 224 . 24 ALA CA C 56 0.4 1 225 . 24 ALA CB C 18.808 0.4 1 226 . 24 ALA C C 180.056 0.4 1 227 . 24 ALA H H 9.506 0.05 1 228 . 24 ALA HA H 4.137 0.05 1 229 . 24 ALA HB H 1.499 0.05 1 230 . 24 ALA N N 118.88 0.2 1 231 . 25 LEU CA C 57.76 0.4 1 232 . 25 LEU CB C 42.179 0.4 1 233 . 25 LEU CG C 28.117 0.4 1 234 . 25 LEU CD1 C 24.802 0.4 2 235 . 25 LEU C C 178.068 0.4 1 236 . 25 LEU H H 7.082 0.05 1 237 . 25 LEU HA H 4.213 0.05 1 238 . 25 LEU HB3 H 1.709 0.05 2 239 . 25 LEU HB2 H 1.762 0.05 2 240 . 25 LEU HG H 1.619 0.05 1 241 . 25 LEU HD1 H 0.999 0.05 2 242 . 25 LEU HD2 H 0.945 0.05 2 243 . 25 LEU N N 117.191 0.2 1 244 . 26 CYS CA C 57.269 0.4 1 245 . 26 CYS CB C 38.542 0.4 1 246 . 26 CYS C C 178.187 0.4 1 247 . 26 CYS H H 7.894 0.05 1 248 . 26 CYS HA H 4.647 0.05 1 249 . 26 CYS HB3 H 2.545 0.05 2 250 . 26 CYS HB2 H 2.819 0.05 2 251 . 26 CYS N N 115.479 0.2 1 252 . 27 ALA CA C 56.927 0.4 1 253 . 27 ALA CB C 17.786 0.4 1 254 . 27 ALA C C 177.644 0.4 1 255 . 27 ALA H H 9.415 0.05 1 256 . 27 ALA HA H 4.086 0.05 1 257 . 27 ALA HB H 1.549 0.05 1 258 . 27 ALA N N 124.709 0.2 1 259 . 28 THR CA C 67.495 0.4 1 260 . 28 THR CB C 69.229 0.4 1 261 . 28 THR CG2 C 22.13 0.4 1 262 . 28 THR C C 176.263 0.4 1 263 . 28 THR H H 7.624 0.05 1 264 . 28 THR HA H 4.072 0.05 1 265 . 28 THR HB H 4.382 0.05 1 266 . 28 THR HG2 H 1.244 0.05 1 267 . 28 THR N N 113.911 0.2 1 268 . 29 TYR CA C 60.141 0.4 1 269 . 29 TYR CB C 39.62 0.4 1 270 . 29 TYR C C 175.99 0.4 1 271 . 29 TYR H H 7.975 0.05 1 272 . 29 TYR HA H 4.56 0.05 1 273 . 29 TYR HB3 H 3.15 0.05 2 274 . 29 TYR HB2 H 3.296 0.05 2 275 . 29 TYR HD1 H 7.211 0.05 3 276 . 29 TYR N N 116.073 0.2 1 277 . 30 THR CA C 62.6 0.4 1 278 . 30 THR CB C 72.572 0.4 1 279 . 30 THR CG2 C 22.331 0.4 1 280 . 30 THR C C 175.678 0.4 1 281 . 30 THR H H 7.66 0.05 1 282 . 30 THR HA H 4.666 0.05 1 283 . 30 THR HB H 4.704 0.05 1 284 . 30 THR HG2 H 1.463 0.05 1 285 . 30 THR N N 103.108 0.2 1 286 . 31 GLY CA C 45.97 0.4 1 287 . 31 GLY C C 175.129 0.4 1 288 . 31 GLY H H 8.054 0.05 1 289 . 31 GLY HA3 H 3.993 0.05 2 290 . 31 GLY HA2 H 4.426 0.05 2 291 . 31 GLY N N 108.049 0.2 1 292 . 32 CYS CA C 59.117 0.4 1 293 . 32 CYS CB C 48.493 0.4 1 294 . 32 CYS C C 171.388 0.4 1 295 . 32 CYS H H 7.836 0.05 1 296 . 32 CYS HA H 5.225 0.05 1 297 . 32 CYS HB3 H 2.582 0.05 2 298 . 32 CYS HB2 H 2.928 0.05 2 299 . 32 CYS N N 116.799 0.2 1 300 . 33 ILE CA C 59.991 0.4 1 301 . 33 ILE CB C 42.189 0.4 1 302 . 33 ILE CG1 C 26.426 0.4 2 303 . 33 ILE CD1 C 13.363 0.4 1 304 . 33 ILE CG2 C 17.62 0.4 2 305 . 33 ILE C C 174.133 0.4 1 306 . 33 ILE H H 9.065 0.05 1 307 . 33 ILE HA H 4.802 0.05 1 308 . 33 ILE HB H 1.647 0.05 1 309 . 33 ILE HG13 H 0.816 0.05 1 310 . 33 ILE HG12 H 1.122 0.05 9 311 . 33 ILE HD1 H 0.164 0.05 1 312 . 33 ILE HG2 H 0.625 0.05 1 313 . 33 ILE N N 112.458 0.2 1 314 . 34 ILE CA C 60.507 0.4 1 315 . 34 ILE CB C 39.389 0.4 1 316 . 34 ILE CG1 C 27.673 0.4 2 317 . 34 ILE CD1 C 14.173 0.4 1 318 . 34 ILE CG2 C 17.927 0.4 1 319 . 34 ILE C C 175.309 0.4 1 320 . 34 ILE H H 8.16 0.05 1 321 . 34 ILE HA H 4.822 0.05 1 322 . 34 ILE HB H 1.683 0.05 1 323 . 34 ILE HG13 H 1.163 0.05 9 324 . 34 ILE HG12 H 1.37 0.05 1 325 . 34 ILE HD1 H 0.846 0.05 1 326 . 34 ILE HG2 H 0.821 0.05 4 327 . 34 ILE N N 122.213 0.2 1 328 . 35 ILE CA C 57.556 0.4 1 329 . 35 ILE CB C 39.6 0.4 1 330 . 35 ILE CG1 C 25.6 0.4 2 331 . 35 ILE CD1 C 15 0.4 1 332 . 35 ILE CG2 C 17.5 0.4 1 333 . 35 ILE H H 8.62 0.05 1 334 . 35 ILE HA H 5.027 0.05 1 335 . 35 ILE HB H 2.079 0.05 1 336 . 35 ILE HG13 H 1.015 0.05 1 337 . 35 ILE HG12 H 1.515 0.05 1 338 . 35 ILE HD1 H 0.794 0.05 1 339 . 35 ILE HG2 H 0.848 0.05 1 340 . 35 ILE N N 119.209 0.2 1 341 . 36 PRO CA C 63.63 0.4 1 342 . 36 PRO CB C 32.218 0.4 1 343 . 36 PRO CG C 27.726 0.4 1 344 . 36 PRO CD C 50.766 0.4 1 345 . 36 PRO C C 177.397 0.4 1 346 . 36 PRO HA H 4.663 0.05 1 347 . 36 PRO HB3 H 2.042 0.05 2 348 . 36 PRO HB2 H 2.284 0.05 2 349 . 36 PRO HD2 H 3.849 0.05 2 350 . 37 GLY CA C 44.917 0.4 1 351 . 37 GLY C C 173.016 0.4 1 352 . 37 GLY H H 7.922 0.05 1 353 . 37 GLY HA3 H 4.099 0.05 2 354 . 37 GLY HA2 H 4.145 0.05 2 355 . 37 GLY N N 105.934 0.2 1 356 . 38 ALA CA C 53.043 0.4 1 357 . 38 ALA CB C 21.274 0.4 1 358 . 38 ALA C C 176.687 0.4 1 359 . 38 ALA H H 8.466 0.05 1 360 . 38 ALA HA H 4.459 0.05 1 361 . 38 ALA HB H 1.482 0.05 1 362 . 38 ALA N N 119.308 0.2 1 363 . 39 THR CA C 61.335 0.4 1 364 . 39 THR CB C 70.929 0.4 1 365 . 39 THR CG2 C 22.442 0.4 1 366 . 39 THR C C 173.611 0.4 1 367 . 39 THR H H 7.724 0.05 1 368 . 39 THR HA H 4.564 0.05 1 369 . 39 THR HB H 4 0.05 1 370 . 39 THR HG2 H 1.231 0.05 1 371 . 39 THR N N 111.003 0.2 1 372 . 40 CYS CA C 54.309 0.4 1 373 . 40 CYS CB C 40.826 0.4 1 374 . 40 CYS C C 172.63 0.4 1 375 . 40 CYS H H 8.81 0.05 1 376 . 40 CYS HA H 4.906 0.05 1 377 . 40 CYS HB2 H 2.670 0.05 2 378 . 40 CYS HB3 H 3.493 0.05 2 379 . 40 CYS N N 123.919 0.2 1 380 . 41 PRO CA C 62.78 0.4 1 381 . 41 PRO CB C 32.72 0.4 1 382 . 41 PRO CG C 28.051 0.4 1 383 . 41 PRO CD C 50.17 0.4 1 384 . 41 PRO C C 178.198 0.4 1 385 . 41 PRO HA H 4.653 0.05 1 386 . 41 PRO HB3 H 2.317 0.05 2 387 . 41 PRO HB2 H 2.493 0.05 2 388 . 41 PRO HG2 H 2.066 0.05 2 389 . 41 PRO HD2 H 3.855 0.05 2 390 . 42 GLY CA C 47.983 0.4 1 391 . 42 GLY C C 173.811 0.4 1 392 . 42 GLY H H 8.859 0.05 1 393 . 42 GLY HA3 H 3.877 0.05 2 394 . 42 GLY HA2 H 3.922 0.05 2 395 . 42 GLY N N 106.991 0.2 1 396 . 43 ASP CA C 53.892 0.4 1 397 . 43 ASP CB C 37.994 0.4 1 398 . 43 ASP C C 174.374 0.4 1 399 . 43 ASP H H 8.677 0.05 1 400 . 43 ASP HA H 4.664 0.05 1 401 . 43 ASP HB3 H 2.825 0.05 2 402 . 43 ASP HB2 H 2.967 0.05 2 403 . 43 ASP N N 113.447 0.2 1 404 . 44 TYR CA C 57.339 0.4 1 405 . 44 TYR CB C 40.006 0.4 1 406 . 44 TYR C C 174.24 0.4 1 407 . 44 TYR H H 8.116 0.05 1 408 . 44 TYR HA H 4.5 0.05 1 409 . 44 TYR HB3 H 2.435 0.05 2 410 . 44 TYR HB2 H 2.949 0.05 2 411 . 44 TYR HD1 H 6.895 0.05 3 412 . 44 TYR N N 121.488 0.2 1 413 . 45 ALA CA C 52.448 0.4 1 414 . 45 ALA CB C 19.588 0.4 1 415 . 45 ALA C C 176.417 0.4 1 416 . 45 ALA H H 7.66 0.05 1 417 . 45 ALA HA H 4.47 0.05 1 418 . 45 ALA HB H 1.409 0.05 1 419 . 45 ALA N N 120.514 0.2 1 420 . 46 ASN CA C 54.824 0.4 1 421 . 46 ASN CB C 42.944 0.4 1 422 . 46 ASN H H 8.137 0.05 1 423 . 46 ASN HA H 4.743 0.05 1 424 . 46 ASN HB3 H 1.953 0.05 2 425 . 46 ASN HB2 H 2.6 0.05 2 426 . 46 ASN HD21 H 6.989 0.05 2 427 . 46 ASN HD22 H 6.732 0.05 2 428 . 46 ASN N N 120.708 0.2 1 429 . 46 ASN ND2 N 109.695 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details . loop_ _Experiment_label HNCA HNCACB CBCA(CO)NH HCCH-TOCSY C(CO)NH HNCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name crambin _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _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_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 H3JNiCj 3 CYS N 33 ILE C 0.80 . . 0.20 2 H3JNiCj 4 CYS N 46 ASN C 0.46 . . 0.05 3 H3JNiCj 10 ARG N 6 SER C 0.31 . . 0.05 4 H3JNiCj 11 SER N 7 ILE C 0.40 . . 0.10 5 H3JNiCj 12 ASN N 8 VAL C 0.58 . . 0.05 6 H3JNiCj 13 PHE N 9 ALA C 0.63 . . 0.05 7 H3JNiCj 14 ASN N 10 ARG C 0.59 . . 0.05 8 H3JNiCj 15 VAL N 11 SER C 0.46 . . 0.10 9 H3JNiCj 16 CYS N 12 ASN C 0.50 . . 0.05 10 H3JNiCj 17 ARG N 13 PHE C 0.37 . . 0.05 11 H3JNiCj 26 CYS N 22 PRO C 0.36 . . 0.06 12 H3JNiCj 27 ALA N 23 GLU C 0.40 . . 0.10 13 H3JNiCj 28 THR N 24 ALA C 0.10 . . 0.10 14 H3JNiCj 29 TYR N 25 LEU C 0.27 . . 0.06 15 H3JNiCj 31 GLY N 27 ALA C 0.46 . . 0.05 16 H3JNiCj 33 ILE N 3 CYS C 0.90 . . 0.30 17 H3JNiCj 35 ILE N 1 THR C 0.66 . . 0.05 18 H3JNiCj 45 ALA N 40 CYS C 0.18 . . 0.09 19 H3JNiCj 46 ASN N 4 CYS C 0.39 . . 0.05 stop_ save_