data_6504 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical shift Assignments for crambin in DPC micelles ; _BMRB_accession_number 6504 _BMRB_flat_file_name bmr6504.str _Entry_type original _Submission_date 2005-02-16 _Accession_date 2005-02-16 _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 Markley John L . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 "13C chemical shifts" 167 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-06-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6455 'the same protein in different solvent' stop_ _Original_release_date 2006-06-26 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structures of crambin determined in a mixed organic/aqueous solvent and in detergent micelles: effect of lipid chains on protein compactness and stability' _Citation_status submitted _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 Ahn Hee-Chul . . 2 Markley John L . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name crambin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label crambin $crambin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _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 _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 . _Sequence_homology_query_revised_last_date 2014-10-25 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 6455 crambin 100.00 46 100.00 100.00 3.54e-23 BMRB 90 crambin 100.00 46 100.00 100.00 3.54e-23 PDB 1CCM "Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol" 100.00 46 100.00 100.00 3.54e-23 PDB 1CCN "Direct Noe Refinement Of Crambin From 2d Nmr Data Using A Slow-Cooling Annealing Protocol" 100.00 46 100.00 100.00 3.54e-23 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 3.54e-23 PDB 1CRN "Water Structure Of A Hydrophobic Protein At Atomic Resolution. Pentagon Rings Of Water Molecules In Crystals Of Crambin" 100.00 46 97.83 100.00 9.26e-23 PDB 1YV8 "Solution Structure Of Crambin In AcetoneWATER MIXED SOLVENT" 100.00 46 100.00 100.00 3.54e-23 PDB 1YVA "Nmr Solution Structure Of Crambin In Dpc Micelles" 100.00 46 100.00 100.00 3.54e-23 PDB 2EYA "Dmso Refined Solution Structure Of Crambin In AcetoneWATER" 100.00 46 100.00 100.00 3.54e-23 PDB 2EYB "Water Refined Solution Structure Of Crambin In AcetoneWATER" 100.00 46 100.00 100.00 3.54e-23 PDB 2EYC "Dmso Refined Solution Structure Of Crambin In Dpc Micelles" 100.00 46 100.00 100.00 3.54e-23 PDB 2EYD "Water Refined Solution Structure Of Crambin In Dpc Micelles" 100.00 46 100.00 100.00 3.54e-23 PDB 2FD7 "X-Ray Crystal Structure Of Chemically Synthesized Crambin" 100.00 46 100.00 100.00 3.54e-23 PDB 2FD9 "X-Ray Crystal Structure Of Chemically Synthesized Crambin- {alpha}carboxamide" 100.00 46 100.00 100.00 3.54e-23 PDB 4FC1 "Ultra-High Resolution Neutron Structure Of Crambin At Room-Temperature" 100.00 46 100.00 100.00 3.54e-23 SP P01542 "RecName: Full=Crambin [Crambe hispanica subsp. abyssinica]" 100.00 46 100.00 100.00 3.54e-23 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 '13C, 15N' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer_(example) _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_(example) _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'in DPC micelles' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH 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 _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_ _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 1 THR HA H 3.85 0.05 . 2 1 1 THR HB H 4.024 0.05 . 3 1 1 THR HG2 H 1.089 0.05 . 4 1 1 THR C C 169.985 0.4 . 5 1 1 THR CA C 61.966 0.4 . 6 1 1 THR CB C 68.971 0.4 . 7 1 1 THR CG2 C 21.69 0.4 . 8 2 2 THR H H 8.961 0.05 . 9 2 2 THR HA H 4.987 0.05 . 10 2 2 THR HB H 3.688 0.05 . 11 2 2 THR HG2 H 0.506 0.05 . 12 2 2 THR C C 173.824 0.4 . 13 2 2 THR CA C 61.5 0.4 . 14 2 2 THR CB C 69.644 0.4 . 15 2 2 THR CG2 C 21.906 0.4 . 16 2 2 THR N N 123.243 0.4 . 17 3 3 CYS H H 9.181 0.05 . 18 3 3 CYS HA H 4.871 0.05 . 19 3 3 CYS HB2 H 4.39 0.05 . 20 3 3 CYS HB3 H 2.472 0.05 . 21 3 3 CYS C C 173.769 0.4 . 22 3 3 CYS CA C 54.08 0.4 . 23 3 3 CYS CB C 41.531 0.4 . 24 3 3 CYS N N 126.517 0.4 . 25 4 4 CYS H H 8.673 0.05 . 26 4 4 CYS HA H 5.389 0.05 . 27 4 4 CYS HB2 H 2.81 0.05 . 28 4 4 CYS CA C 53.476 0.4 . 29 4 4 CYS CB C 45.46 0.4 . 30 4 4 CYS N N 121.95 0.4 . 31 5 5 PRO HA H 4.556 0.05 . 32 5 5 PRO HB2 H 2.011 0.05 . 33 5 5 PRO HB3 H 1.693 0.05 . 34 5 5 PRO HD2 H 3.941 0.05 . 35 5 5 PRO HD3 H 3.743 0.05 . 36 5 5 PRO C C 174.733 0.4 . 37 5 5 PRO CA C 64.241 0.4 . 38 5 5 PRO CB C 31.691 0.4 . 39 5 5 PRO CD C 51.53 0.4 . 40 6 6 SER H H 6.939 0.05 . 41 6 6 SER HA H 4.67 0.05 . 42 6 6 SER HB2 H 4.199 0.05 . 43 6 6 SER HB3 H 3.924 0.05 . 44 6 6 SER C C 173.973 0.4 . 45 6 6 SER CA C 56.491 0.4 . 46 6 6 SER CB C 66.298 0.4 . 47 6 6 SER N N 110.827 0.4 . 48 7 7 ILE H H 8.909 0.05 . 49 7 7 ILE HA H 3.91 0.05 . 50 7 7 ILE HB H 1.868 0.05 . 51 7 7 ILE HG12 H 1.597 0.05 . 52 7 7 ILE HG13 H 1.247 0.05 . 53 7 7 ILE HG2 H 0.972 0.05 . 54 7 7 ILE HD1 H 0.939 0.05 . 55 7 7 ILE C C 178.399 0.4 . 56 7 7 ILE CA C 64.556 0.4 . 57 7 7 ILE CB C 38.056 0.4 . 58 7 7 ILE CG1 C 28.58 0.4 . 59 7 7 ILE CG2 C 17.381 0.4 . 60 7 7 ILE CD1 C 13.348 0.4 . 61 7 7 ILE N N 121.933 0.4 . 62 8 8 VAL H H 7.763 0.05 . 63 8 8 VAL HA H 3.817 0.05 . 64 8 8 VAL HB H 1.964 0.05 . 65 8 8 VAL HG1 H 1.059 0.05 . 66 8 8 VAL HG2 H 0.959 0.05 . 67 8 8 VAL C C 177.203 0.4 . 68 8 8 VAL CA C 66.009 0.4 . 69 8 8 VAL CB C 31.961 0.4 . 70 8 8 VAL CG1 C 22.85 0.4 . 71 8 8 VAL CG2 C 20.85 0.4 . 72 8 8 VAL N N 122.132 0.4 . 73 9 9 ALA H H 8.064 0.05 . 74 9 9 ALA HA H 4.38 0.05 . 75 9 9 ALA HB H 1.575 0.05 . 76 9 9 ALA C C 179.275 0.4 . 77 9 9 ALA CA C 55.539 0.4 . 78 9 9 ALA CB C 19.616 0.4 . 79 9 9 ALA N N 123.08 0.4 . 80 10 10 ARG H H 7.622 0.05 . 81 10 10 ARG HA H 4.481 0.05 . 82 10 10 ARG HB2 H 1.911 0.05 . 83 10 10 ARG HB3 H 2.126 0.05 . 84 10 10 ARG HG2 H 1.716 0.05 . 85 10 10 ARG HD2 H 3.359 0.05 . 86 10 10 ARG HD3 H 3.245 0.05 . 87 10 10 ARG HE H 9.005 0.05 . 88 10 10 ARG C C 177.657 0.4 . 89 10 10 ARG CA C 57.506 0.4 . 90 10 10 ARG CB C 27.791 0.4 . 91 10 10 ARG CD C 40.48 0.4 . 92 10 10 ARG N N 116.294 0.4 . 93 10 10 ARG NE N 84.21 0.4 . 94 11 11 SER H H 8.379 0.05 . 95 11 11 SER HA H 4.343 0.05 . 96 11 11 SER HB2 H 4.07 0.05 . 97 11 11 SER C C 177.252 0.4 . 98 11 11 SER CA C 62.195 0.4 . 99 11 11 SER CB C 62.62 0.4 . 100 11 11 SER N N 115.991 0.4 . 101 12 12 ASN H H 8.68 0.05 . 102 12 12 ASN HA H 4.446 0.05 . 103 12 12 ASN HB2 H 3.123 0.05 . 104 12 12 ASN HB3 H 2.587 0.05 . 105 12 12 ASN HD21 H 7.585 0.05 . 106 12 12 ASN HD22 H 6.669 0.05 . 107 12 12 ASN C C 177.255 0.4 . 108 12 12 ASN CA C 55.753 0.4 . 109 12 12 ASN CB C 37.642 0.4 . 110 12 12 ASN N N 120.305 0.4 . 111 12 12 ASN ND2 N 109.152 0.4 . 112 13 13 PHE H H 9.183 0.05 . 113 13 13 PHE HA H 3.8 0.05 . 114 13 13 PHE HB2 H 3.693 0.05 . 115 13 13 PHE HB3 H 3.457 0.05 . 116 13 13 PHE HD1 H 6.977 0.05 . 117 13 13 PHE HD2 H 7.14 0.05 . 118 13 13 PHE HE1 H 7.205 0.05 . 119 13 13 PHE HE2 H 7.388 0.05 . 120 13 13 PHE C C 176.452 0.4 . 121 13 13 PHE CA C 63.4 0.4 . 122 13 13 PHE CB C 38.85 0.4 . 123 13 13 PHE N N 124.602 0.4 . 124 14 14 ASN H H 8.674 0.05 . 125 14 14 ASN HA H 4.388 0.05 . 126 14 14 ASN HB2 H 3.153 0.05 . 127 14 14 ASN HB3 H 2.818 0.05 . 128 14 14 ASN HD21 H 7.823 0.05 . 129 14 14 ASN HD22 H 6.969 0.05 . 130 14 14 ASN C C 179.001 0.4 . 131 14 14 ASN CA C 55.6 0.4 . 132 14 14 ASN CB C 37.655 0.4 . 133 14 14 ASN N N 117.999 0.4 . 134 14 14 ASN ND2 N 111.06 0.4 . 135 15 15 VAL H H 8.12 0.05 . 136 15 15 VAL HA H 3.71 0.05 . 137 15 15 VAL HB H 2.176 0.05 . 138 15 15 VAL HG1 H 1.139 0.05 . 139 15 15 VAL HG2 H 0.958 0.05 . 140 15 15 VAL C C 176.91 0.4 . 141 15 15 VAL CA C 66.78 0.4 . 142 15 15 VAL CB C 31.628 0.4 . 143 15 15 VAL CG1 C 23.31 0.4 . 144 15 15 VAL CG2 C 22.222 0.4 . 145 15 15 VAL N N 121.358 0.4 . 146 16 16 CYS H H 8.07 0.05 . 147 16 16 CYS HA H 3.87 0.05 . 148 16 16 CYS HB2 H 3.442 0.05 . 149 16 16 CYS HB3 H 3.004 0.05 . 150 16 16 CYS C C 175.004 0.4 . 151 16 16 CYS CA C 59.56 0.4 . 152 16 16 CYS CB C 38.596 0.4 . 153 16 16 CYS N N 117.466 0.4 . 154 17 17 ARG H H 7.749 0.05 . 155 17 17 ARG HA H 3.939 0.05 . 156 17 17 ARG HB2 H 1.76 0.05 . 157 17 17 ARG HB3 H 1.654 0.05 . 158 17 17 ARG HG2 H 1.17 0.05 . 159 17 17 ARG HD2 H 3.255 0.05 . 160 17 17 ARG HD3 H 2.547 0.05 . 161 17 17 ARG HE H 7.34 0.05 . 162 17 17 ARG C C 178.954 0.4 . 163 17 17 ARG CA C 56.287 0.4 . 164 17 17 ARG CB C 29.596 0.4 . 165 17 17 ARG CG C 26.818 0.4 . 166 17 17 ARG CD C 41.771 0.4 . 167 17 17 ARG N N 115.134 0.4 . 168 17 17 ARG NE N 84.66 0.4 . 169 18 18 LEU H H 7.714 0.05 . 170 18 18 LEU HA H 4.203 0.05 . 171 18 18 LEU HB2 H 2.109 0.05 . 172 18 18 LEU HB3 H 1.57 0.05 . 173 18 18 LEU HG H 2.057 0.05 . 174 18 18 LEU HD1 H 1.022 0.05 . 175 18 18 LEU HD2 H 0.937 0.05 . 176 18 18 LEU CA C 60.108 0.4 . 177 18 18 LEU CB C 40.019 0.4 . 178 18 18 LEU CG C 26.034 0.4 . 179 18 18 LEU CD1 C 25.735 0.4 . 180 18 18 LEU CD2 C 23.791 0.4 . 181 18 18 LEU N N 123.63 0.4 . 182 19 19 PRO HA H 4.606 0.05 . 183 19 19 PRO HB2 H 2.051 0.05 . 184 19 19 PRO HG2 H 1.78 0.05 . 185 19 19 PRO HD2 H 4.085 0.05 . 186 19 19 PRO HD3 H 3.591 0.05 . 187 19 19 PRO C C 174.923 0.4 . 188 19 19 PRO CA C 64.085 0.4 . 189 19 19 PRO CB C 31.518 0.4 . 190 19 19 PRO CG C 27.398 0.4 . 191 19 19 PRO CD C 49.464 0.4 . 192 20 20 GLY H H 7.926 0.05 . 193 20 20 GLY HA2 H 4.339 0.05 . 194 20 20 GLY HA3 H 3.504 0.05 . 195 20 20 GLY C C 173.019 0.4 . 196 20 20 GLY CA C 44.455 0.4 . 197 20 20 GLY N N 103.237 0.4 . 198 21 21 THR H H 7.105 0.05 . 199 21 21 THR HA H 3.845 0.05 . 200 21 21 THR HB H 3.902 0.05 . 201 21 21 THR HG2 H 1.19 0.05 . 202 21 21 THR CA C 60.512 0.4 . 203 21 21 THR CB C 69.351 0.4 . 204 21 21 THR CG2 C 23.811 0.4 . 205 21 21 THR N N 116.682 0.4 . 206 22 22 PRO HA H 4.308 0.05 . 207 22 22 PRO HB2 H 2.592 0.05 . 208 22 22 PRO HB3 H 1.851 0.05 . 209 22 22 PRO HG2 H 2.203 0.05 . 210 22 22 PRO HG3 H 2.133 0.05 . 211 22 22 PRO HD2 H 3.957 0.05 . 212 22 22 PRO HD3 H 3.526 0.05 . 213 22 22 PRO C C 176.967 0.4 . 214 22 22 PRO CA C 63.862 0.4 . 215 22 22 PRO CB C 32.576 0.4 . 216 22 22 PRO CG C 27.815 0.4 . 217 22 22 PRO CD C 50.972 0.4 . 218 23 23 GLU H H 9.129 0.05 . 219 23 23 GLU HA H 3.579 0.05 . 220 23 23 GLU HB2 H 2.107 0.05 . 221 23 23 GLU HG2 H 2.387 0.05 . 222 23 23 GLU HG3 H 2.279 0.05 . 223 23 23 GLU C C 177.841 0.4 . 224 23 23 GLU CA C 61.212 0.4 . 225 23 23 GLU CB C 30.1 0.4 . 226 23 23 GLU CG C 36.908 0.4 . 227 23 23 GLU N N 124.992 0.4 . 228 24 24 ALA H H 9.284 0.05 . 229 24 24 ALA HA H 4.081 0.05 . 230 24 24 ALA HB H 1.432 0.05 . 231 24 24 ALA C C 180.514 0.4 . 232 24 24 ALA CA C 55.358 0.4 . 233 24 24 ALA CB C 18.428 0.4 . 234 24 24 ALA N N 119.535 0.4 . 235 25 25 LEU H H 6.935 0.05 . 236 25 25 LEU HA H 4.224 0.05 . 237 25 25 LEU HB2 H 1.635 0.05 . 238 25 25 LEU HB3 H 1.729 0.05 . 239 25 25 LEU HG H 1.642 0.05 . 240 25 25 LEU HD1 H 0.966 0.05 . 241 25 25 LEU HD2 H 0.893 0.05 . 242 25 25 LEU C C 178.277 0.4 . 243 25 25 LEU CA C 57.39 0.4 . 244 25 25 LEU CB C 41.913 0.4 . 245 25 25 LEU CG C 27.36 0.4 . 246 25 25 LEU CD1 C 24.899 0.4 . 247 25 25 LEU CD2 C 24.336 0.4 . 248 25 25 LEU N N 117.504 0.4 . 249 26 26 CYS H H 7.685 0.05 . 250 26 26 CYS HA H 4.543 0.05 . 251 26 26 CYS HB2 H 2.625 0.05 . 252 26 26 CYS HB3 H 2.44 0.05 . 253 26 26 CYS C C 178.393 0.4 . 254 26 26 CYS CA C 56.673 0.4 . 255 26 26 CYS CB C 38.213 0.4 . 256 26 26 CYS N N 115.132 0.4 . 257 27 27 ALA H H 9.34 0.05 . 258 27 27 ALA HA H 3.961 0.05 . 259 27 27 ALA HB H 1.461 0.05 . 260 27 27 ALA C C 177.447 0.4 . 261 27 27 ALA CA C 56.836 0.4 . 262 27 27 ALA CB C 17.119 0.4 . 263 27 27 ALA N N 125.624 0.4 . 264 28 28 THR H H 7.732 0.05 . 265 28 28 THR HA H 3.956 0.05 . 266 28 28 THR HB H 4.235 0.05 . 267 28 28 THR HG2 H 1.113 0.05 . 268 28 28 THR C C 176.91 0.4 . 269 28 28 THR CA C 66.83 0.4 . 270 28 28 THR CB C 68.822 0.4 . 271 28 28 THR CG2 C 21.705 0.4 . 272 28 28 THR N N 114.182 0.4 . 273 29 29 TYR H H 7.948 0.05 . 274 29 29 TYR HA H 4.338 0.05 . 275 29 29 TYR HB2 H 3.155 0.05 . 276 29 29 TYR HB3 H 2.979 0.05 . 277 29 29 TYR HD1 H 6.98 0.05 . 278 29 29 TYR HD2 H 7.159 0.05 . 279 29 29 TYR C C 175.769 0.4 . 280 29 29 TYR CA C 61.353 0.4 . 281 29 29 TYR CB C 39.252 0.4 . 282 29 29 TYR N N 117.116 0.4 . 283 30 30 THR H H 7.662 0.05 . 284 30 30 THR HA H 4.501 0.05 . 285 30 30 THR HB H 4.68 0.05 . 286 30 30 THR HG2 H 1.384 0.05 . 287 30 30 THR C C 176.295 0.4 . 288 30 30 THR CA C 62.632 0.4 . 289 30 30 THR CB C 71.955 0.4 . 290 30 30 THR CG2 C 21.932 0.4 . 291 30 30 THR N N 103.889 0.4 . 292 31 31 GLY H H 8.091 0.05 . 293 31 31 GLY HA2 H 4.38 0.05 . 294 31 31 GLY HA3 H 3.93 0.05 . 295 31 31 GLY C C 175.302 0.4 . 296 31 31 GLY CA C 45.415 0.4 . 297 31 31 GLY N N 108.845 0.4 . 298 32 32 CYS H H 7.699 0.05 . 299 32 32 CYS HA H 5.089 0.05 . 300 32 32 CYS HB2 H 2.826 0.05 . 301 32 32 CYS HB3 H 2.488 0.05 . 302 32 32 CYS C C 171.336 0.4 . 303 32 32 CYS CA C 59.122 0.4 . 304 32 32 CYS CB C 47.77 0.4 . 305 32 32 CYS N N 116.879 0.4 . 306 33 33 ILE H H 9.019 0.05 . 307 33 33 ILE HA H 4.626 0.05 . 308 33 33 ILE HB H 1.521 0.05 . 309 33 33 ILE HG12 H 0.868 0.05 . 310 33 33 ILE HG13 H 0.469 0.05 . 311 33 33 ILE HG2 H 0.473 0.05 . 312 33 33 ILE HD1 H -0.022 0.05 . 313 33 33 ILE C C 173.759 0.4 . 314 33 33 ILE CA C 59.827 0.4 . 315 33 33 ILE CB C 41.718 0.4 . 316 33 33 ILE CG1 C 25.755 0.4 . 317 33 33 ILE CG2 C 16.925 0.4 . 318 33 33 ILE CD1 C 12.722 0.4 . 319 33 33 ILE N N 113.543 0.4 . 320 34 34 ILE H H 8.33 0.05 . 321 34 34 ILE HA H 4.721 0.05 . 322 34 34 ILE HB H 1.631 0.05 . 323 34 34 ILE HG12 H 1.198 0.05 . 324 34 34 ILE HG13 H 1.086 0.05 . 325 34 34 ILE HG2 H 0.695 0.05 . 326 34 34 ILE HD1 H 0.714 0.05 . 327 34 34 ILE C C 176.601 0.4 . 328 34 34 ILE CA C 59.992 0.4 . 329 34 34 ILE CB C 38.346 0.4 . 330 34 34 ILE CG1 C 27.2 0.4 . 331 34 34 ILE CG2 C 17.267 0.4 . 332 34 34 ILE CD1 C 13.144 0.4 . 333 34 34 ILE N N 122.242 0.4 . 334 35 35 ILE H H 8.758 0.05 . 335 35 35 ILE HA H 4.92 0.05 . 336 35 35 ILE HB H 1.99 0.05 . 337 35 35 ILE HG12 H 1.41 0.05 . 338 35 35 ILE HG13 H 0.84 0.05 . 339 35 35 ILE HG2 H 0.715 0.05 . 340 35 35 ILE HD1 H 0.591 0.05 . 341 35 35 ILE CA C 57.593 0.4 . 342 35 35 ILE CB C 39.429 0.4 . 343 35 35 ILE CG1 C 25.832 0.4 . 344 35 35 ILE CG2 C 17.565 0.4 . 345 35 35 ILE CD1 C 14.875 0.4 . 346 35 35 ILE N N 121.463 0.4 . 347 36 36 PRO HA H 4.541 0.05 . 348 36 36 PRO HB2 H 2.228 0.05 . 349 36 36 PRO HB3 H 1.981 0.05 . 350 36 36 PRO HD2 H 3.788 0.05 . 351 36 36 PRO HD3 H 3.714 0.05 . 352 36 36 PRO C C 178.852 0.4 . 353 36 36 PRO CA C 63.393 0.4 . 354 36 36 PRO CB C 32.068 0.4 . 355 36 36 PRO CD C 50.52 0.4 . 356 37 37 GLY H H 7.598 0.05 . 357 37 37 GLY HA2 H 4.18 0.05 . 358 37 37 GLY HA3 H 3.815 0.05 . 359 37 37 GLY C C 172.864 0.4 . 360 37 37 GLY CA C 44.395 0.4 . 361 37 37 GLY N N 107.367 0.4 . 362 38 38 ALA H H 8.278 0.05 . 363 38 38 ALA HA H 4.281 0.05 . 364 38 38 ALA HB H 1.403 0.05 . 365 38 38 ALA C C 177.748 0.4 . 366 38 38 ALA CA C 53.124 0.4 . 367 38 38 ALA CB C 20.491 0.4 . 368 38 38 ALA N N 119.136 0.4 . 369 39 39 THR H H 7.705 0.05 . 370 39 39 THR HA H 4.427 0.05 . 371 39 39 THR HB H 3.895 0.05 . 372 39 39 THR HG2 H 1.151 0.05 . 373 39 39 THR C C 173.824 0.4 . 374 39 39 THR CA C 60.977 0.4 . 375 39 39 THR CB C 70.119 0.4 . 376 39 39 THR CG2 C 21.841 0.4 . 377 39 39 THR N N 112.366 0.4 . 378 40 40 CYS H H 9.036 0.05 . 379 40 40 CYS HA H 4.69 0.05 . 380 40 40 CYS HB2 H 3.358 0.05 . 381 40 40 CYS HB3 H 2.64 0.05 . 382 40 40 CYS CA C 54.595 0.4 . 383 40 40 CYS CB C 39.696 0.4 . 384 40 40 CYS N N 126.779 0.4 . 385 41 41 PRO HA H 4.568 0.05 . 386 41 41 PRO HB2 H 2.43 0.05 . 387 41 41 PRO HB3 H 2.223 0.05 . 388 41 41 PRO HG2 H 1.946 0.05 . 389 41 41 PRO HD2 H 3.791 0.05 . 390 41 41 PRO HD3 H 3.52 0.05 . 391 41 41 PRO C C 178.117 0.4 . 392 41 41 PRO CA C 62.509 0.4 . 393 41 41 PRO CB C 32.467 0.4 . 394 41 41 PRO CD C 49.95 0.4 . 395 42 42 GLY H H 8.706 0.05 . 396 42 42 GLY HA2 H 3.885 0.05 . 397 42 42 GLY HA3 H 3.774 0.05 . 398 42 42 GLY C C 174.441 0.4 . 399 42 42 GLY CA C 47.375 0.4 . 400 42 42 GLY N N 107.63 0.4 . 401 43 43 ASP H H 8.876 0.05 . 402 43 43 ASP HA H 4.501 0.05 . 403 43 43 ASP HB2 H 2.665 0.05 . 404 43 43 ASP HB3 H 2.593 0.05 . 405 43 43 ASP C C 175.339 0.4 . 406 43 43 ASP CA C 53.888 0.4 . 407 43 43 ASP CB C 38.706 0.4 . 408 43 43 ASP N N 114.881 0.4 . 409 44 44 TYR H H 7.963 0.05 . 410 44 44 TYR HA H 4.369 0.05 . 411 44 44 TYR HB2 H 2.625 0.05 . 412 44 44 TYR HB3 H 2.328 0.05 . 413 44 44 TYR HD1 H 6.824 0.05 . 414 44 44 TYR HD2 H 6.63 0.05 . 415 44 44 TYR HE1 H 6.932 0.05 . 416 44 44 TYR C C 174.435 0.4 . 417 44 44 TYR CA C 56.728 0.4 . 418 44 44 TYR CB C 39.675 0.4 . 419 44 44 TYR N N 121.898 0.4 . 420 45 45 ALA H H 7.774 0.05 . 421 45 45 ALA HA H 4.361 0.05 . 422 45 45 ALA HB H 1.322 0.05 . 423 45 45 ALA C C 177.373 0.4 . 424 45 45 ALA CA C 52.361 0.4 . 425 45 45 ALA CB C 19.347 0.4 . 426 45 45 ALA N N 120.755 0.4 . 427 46 46 ASN H H 8.138 0.05 . 428 46 46 ASN HA H 4.67 0.05 . 429 46 46 ASN HB2 H 2.56 0.05 . 430 46 46 ASN HB3 H 1.776 0.05 . 431 46 46 ASN HD21 H 6.872 0.05 . 432 46 46 ASN CA C 54.588 0.4 . 433 46 46 ASN CB C 42.51 0.4 . 434 46 46 ASN N N 121.95 0.4 . 435 46 46 ASN ND2 N 111.187 0.4 . stop_ save_