data_7321 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete 1H 13C 15N chemical shift assignments for LDLa module from RXFP1 ; _BMRB_accession_number 7321 _BMRB_flat_file_name bmr7321.str _Entry_type original _Submission_date 2006-10-22 _Accession_date 2006-10-23 _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 Hopkins Emma J. . 2 Gooley Paul R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 210 "13C chemical shifts" 100 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2006-11-06 original author 'original release' stop_ _Original_release_date 2006-10-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The NMR solution structure of the relaxin (RXFP1) receptor lipoprotein receptor class A module and identification of key residues in the N-terminal region of the module that mediate receptor activation. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17148455 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hopkins Emma J. . 2 Layfield Sharon . . 3 Ferraro Tania . . 4 Bathgate Ross A.D. . 5 Gooley Paul R. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4172 _Page_last 4184 _Year 2007 _Details . loop_ _Keyword GPCR LDLa RXFP1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LDLa module of RXFP1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LDLa module of RXFP1' $LDLa_protein_module 'CALCIUM (II) ION' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component diamagnetic 'CALCIUM (II) ION' stop_ loop_ _Biological_function 'receptor activation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LDLa_protein_module _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LDLa _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details 'Disulphides: Cys7-Cys20, Cys14-Cys33, Cys27-Cys42' ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; GSQDVKCSLGYFPCGNITKC LPQLLHCNGVDDCGNQADED NCG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 ASP 5 VAL 6 LYS 7 CYS 8 SER 9 LEU 10 GLY 11 TYR 12 PHE 13 PRO 14 CYS 15 GLY 16 ASN 17 ILE 18 THR 19 LYS 20 CYS 21 LEU 22 PRO 23 GLN 24 LEU 25 LEU 26 HIS 27 CYS 28 ASN 29 GLY 30 VAL 31 ASP 32 ASP 33 CYS 34 GLY 35 ASN 36 GLN 37 ALA 38 ASP 39 GLU 40 ASP 41 ASN 42 CYS 43 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 7 13:33:09 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LDLa_protein_module Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $LDLa_protein_module 'recombinant technology' 'E. coli' . . . . 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 $LDLa_protein_module 1.5 mM '[U-13C; U-15N]' 'soium acetate' 50 mM . 'calcium chloride' 10 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LDLa_protein_module 1 mM [U-15N] 'soium acetate' 50 mM . 'calcium chloride' 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Frank Delaglio' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address 'Goddard and Kneller' 'University of California' . stop_ loop_ _Task analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_2 save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_HC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_2 save_ save_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 50 mM soium acetate 10 mM calcium chloride 10% deuterated water ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.05 pH temperature 303 .1 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 . . . 1.000000000 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_ _Experiment_label '1H15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'LDLa module of RXFP1' _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 2 SER HA H 4.33 0.01 1 2 2 2 SER HB2 H 3.95 0.01 1 3 2 2 SER HB3 H 3.95 0.01 1 4 2 2 SER CA C 59.1 0.2 1 5 3 3 GLN HA H 4.35 0.01 1 6 3 3 GLN HB2 H 2.17 0.01 2 7 3 3 GLN HB3 H 2.03 0.01 2 8 3 3 GLN HG2 H 2.40 0.01 1 9 3 3 GLN HG3 H 2.40 0.01 1 10 3 3 GLN CA C 56.5 0.2 1 11 3 3 GLN CB C 29.5 0.2 1 12 3 3 GLN CG C 34.1 0.2 1 13 4 4 ASP H H 8.17 0.01 1 14 4 4 ASP HA H 4.61 0.01 1 15 4 4 ASP HB2 H 2.75 0.01 2 16 4 4 ASP HB3 H 2.61 0.01 2 17 4 4 ASP CA C 54.6 0.2 1 18 4 4 ASP CB C 41.4 0.2 1 19 4 4 ASP N N 121.4 0.2 1 20 5 5 VAL H H 8.06 0.01 1 21 5 5 VAL HA H 4.08 0.01 1 22 5 5 VAL HB H 2.06 0.01 1 23 5 5 VAL HG1 H 0.92 0.01 2 24 5 5 VAL HG2 H 0.92 0.01 2 25 5 5 VAL CA C 62.4 0.2 1 26 5 5 VAL CB C 32.9 0.2 1 27 5 5 VAL CG1 C 21.4 0.2 1 28 5 5 VAL N N 120.9 0.2 1 29 6 6 LYS H H 8.31 0.01 1 30 6 6 LYS HA H 4.43 0.01 1 31 6 6 LYS HB2 H 1.80 0.01 1 32 6 6 LYS HB3 H 1.80 0.01 1 33 6 6 LYS HG2 H 1.44 0.01 1 34 6 6 LYS HG3 H 1.44 0.01 1 35 6 6 LYS HD2 H 1.70 0.01 1 36 6 6 LYS HD3 H 1.70 0.01 1 37 6 6 LYS HE2 H 3.01 0.01 1 38 6 6 LYS HE3 H 3.01 0.01 1 39 6 6 LYS CA C 55.9 0.2 1 40 6 6 LYS CB C 33.5 0.2 1 41 6 6 LYS CG C 24.6 0.2 1 42 6 6 LYS CD C 29.1 0.2 1 43 6 6 LYS CE C 42.1 0.2 1 44 6 6 LYS N N 125.4 0.2 1 45 7 7 CYS H H 8.54 0.01 1 46 7 7 CYS HA H 4.86 0.01 1 47 7 7 CYS HB2 H 2.61 0.01 2 48 7 7 CYS HB3 H 3.08 0.01 2 49 7 7 CYS CA C 52.7 0.2 1 50 7 7 CYS CB C 40.6 0.2 1 51 7 7 CYS N N 120.0 0.2 1 52 8 8 SER H H 8.61 0.01 1 53 8 8 SER HA H 4.40 0.01 1 54 8 8 SER HB2 H 3.66 0.01 2 55 8 8 SER HB3 H 3.88 0.01 2 56 8 8 SER CA C 58.6 0.2 1 57 8 8 SER CB C 64.1 0.2 1 58 8 8 SER N N 118.4 0.2 1 59 9 9 LEU H H 8.27 0.01 1 60 9 9 LEU HA H 4.29 0.01 1 61 9 9 LEU HB2 H 1.70 0.01 1 62 9 9 LEU HB3 H 1.70 0.01 1 63 9 9 LEU HD1 H 1.00 0.01 2 64 9 9 LEU HD2 H 1.00 0.01 2 65 9 9 LEU CA C 57.6 0.2 1 66 9 9 LEU CB C 42.0 0.2 1 67 9 9 LEU CD1 C 24.6 0.2 1 68 9 9 LEU N N 121.8 0.2 1 69 10 10 GLY H H 9.06 0.01 1 70 10 10 GLY HA2 H 4.34 0.01 2 71 10 10 GLY HA3 H 3.73 0.01 2 72 10 10 GLY CA C 45.3 0.2 1 73 10 10 GLY N N 112.7 0.2 1 74 11 11 TYR H H 8.43 0.01 1 75 11 11 TYR HA H 5.34 0.01 1 76 11 11 TYR HB2 H 3.29 0.01 2 77 11 11 TYR HB3 H 2.50 0.01 2 78 11 11 TYR HD1 H 6.71 0.01 1 79 11 11 TYR HD2 H 6.71 0.01 1 80 11 11 TYR CA C 56.6 0.2 1 81 11 11 TYR CB C 41.6 0.2 1 82 11 11 TYR N N 121.4 0.2 1 83 12 12 PHE H H 9.55 0.01 1 84 12 12 PHE HA H 5.27 0.01 1 85 12 12 PHE HB2 H 3.14 0.01 2 86 12 12 PHE HB3 H 2.96 0.01 2 87 12 12 PHE HE1 H 7.12 0.01 1 88 12 12 PHE HE2 H 7.12 0.01 1 89 12 12 PHE HZ H 7.01 0.01 1 90 12 12 PHE CA C 54.7 0.2 1 91 12 12 PHE CB C 41.2 0.2 1 92 12 12 PHE N N 120.0 0.2 1 93 13 13 PRO HA H 5.26 0.01 1 94 13 13 PRO HB2 H 2.27 0.01 2 95 13 13 PRO HB3 H 2.16 0.01 2 96 13 13 PRO HG2 H 2.21 0.01 2 97 13 13 PRO HD2 H 4.15 0.01 2 98 13 13 PRO HD3 H 3.77 0.01 2 99 13 13 PRO CA C 62.1 0.2 1 100 13 13 PRO CB C 33.2 0.2 1 101 13 13 PRO CD C 50.7 0.2 1 102 14 14 CYS H H 8.04 0.01 1 103 14 14 CYS HA H 4.92 0.01 1 104 14 14 CYS HB2 H 2.95 0.01 2 105 14 14 CYS HB3 H 3.64 0.01 2 106 14 14 CYS CA C 55.4 0.2 1 107 14 14 CYS CB C 37.7 0.2 1 108 14 14 CYS N N 118.6 0.2 1 109 15 15 GLY H H 7.80 0.01 1 110 15 15 GLY HA2 H 4.10 0.01 2 111 15 15 GLY HA3 H 3.78 0.01 2 112 15 15 GLY CA C 47.4 0.2 1 113 15 15 GLY N N 110.4 0.2 1 114 16 16 ASN H H 8.70 0.01 1 115 16 16 ASN HA H 4.57 0.01 1 116 16 16 ASN HB2 H 3.05 0.01 2 117 16 16 ASN HB3 H 2.85 0.01 2 118 16 16 ASN HD21 H 7.59 0.01 2 119 16 16 ASN HD22 H 6.95 0.01 2 120 16 16 ASN CB C 37.7 0.2 1 121 16 16 ASN N N 124.1 0.2 1 122 16 16 ASN ND2 N 111.9 0.2 1 123 17 17 ILE H H 7.46 0.01 1 124 17 17 ILE HA H 4.30 0.01 1 125 17 17 ILE HB H 1.89 0.01 1 126 17 17 ILE HG12 H 1.20 0.01 2 127 17 17 ILE HG13 H 1.58 0.01 2 128 17 17 ILE HG2 H 0.94 0.01 1 129 17 17 ILE HD1 H 0.89 0.01 1 130 17 17 ILE CA C 61.1 0.2 1 131 17 17 ILE CB C 39.3 0.2 1 132 17 17 ILE CG1 C 27.7 0.2 1 133 17 17 ILE CG2 C 17.3 0.2 1 134 17 17 ILE CD1 C 13.7 0.2 1 135 17 17 ILE N N 120.2 0.2 1 136 18 18 THR H H 8.35 0.01 1 137 18 18 THR HA H 4.11 0.01 1 138 18 18 THR HB H 4.29 0.01 1 139 18 18 THR HG2 H 1.23 0.01 1 140 18 18 THR CA C 61.5 0.2 1 141 18 18 THR CB C 67.5 0.2 1 142 18 18 THR CG2 C 22.2 0.2 1 143 18 18 THR N N 119.9 0.2 1 144 19 19 LYS H H 8.00 0.01 1 145 19 19 LYS HA H 4.40 0.01 1 146 19 19 LYS HB2 H 1.76 0.01 2 147 19 19 LYS HB3 H 1.57 0.01 2 148 19 19 LYS HG2 H 1.39 0.01 2 149 19 19 LYS HG3 H 1.29 0.01 2 150 19 19 LYS HD2 H 1.81 0.01 1 151 19 19 LYS HD3 H 1.81 0.01 1 152 19 19 LYS HE2 H 3.05 0.01 1 153 19 19 LYS HE3 H 3.05 0.01 1 154 19 19 LYS CA C 56.2 0.2 1 155 19 19 LYS CB C 36.1 0.2 1 156 19 19 LYS CG C 25.1 0.2 1 157 19 19 LYS CD C 30.0 0.2 1 158 19 19 LYS CE C 42.4 0.2 1 159 19 19 LYS N N 125.8 0.2 1 160 20 20 CYS H H 8.49 0.01 1 161 20 20 CYS HA H 5.35 0.01 1 162 20 20 CYS HB2 H 2.92 0.01 2 163 20 20 CYS HB3 H 2.70 0.01 2 164 20 20 CYS CA C 54.6 0.2 1 165 20 20 CYS CB C 44.7 0.2 1 166 20 20 CYS N N 122.1 0.2 1 167 21 21 LEU H H 9.01 0.01 1 168 21 21 LEU HA H 4.99 0.01 1 169 21 21 LEU HB2 H 1.15 0.01 2 170 21 21 LEU HB3 H 1.32 0.01 2 171 21 21 LEU HG H 1.56 0.01 1 172 21 21 LEU HD1 H 0.79 0.01 2 173 21 21 LEU HD2 H 0.90 0.01 2 174 21 21 LEU CA C 51.5 0.2 1 175 21 21 LEU CB C 44.4 0.2 1 176 21 21 LEU CG C 27.3 0.2 1 177 21 21 LEU CD1 C 28.9 0.2 1 178 21 21 LEU CD2 C 23.1 0.2 1 179 21 21 LEU N N 123.5 0.2 1 180 22 22 PRO HA H 3.83 0.01 1 181 22 22 PRO HB2 H 2.04 0.01 2 182 22 22 PRO HB3 H 1.87 0.01 2 183 22 22 PRO HD2 H 3.61 0.01 2 184 22 22 PRO HD3 H 3.86 0.01 2 185 22 22 PRO CA C 62.8 0.2 1 186 22 22 PRO CB C 32.2 0.2 1 187 22 22 PRO CD C 50.6 0.2 1 188 23 23 GLN H H 8.01 0.01 1 189 23 23 GLN HA H 4.11 0.01 1 190 23 23 GLN HB2 H 2.14 0.01 2 191 23 23 GLN HB3 H 2.02 0.01 2 192 23 23 GLN HG2 H 2.44 0.01 1 193 23 23 GLN HG3 H 2.44 0.01 1 194 23 23 GLN HE21 H 7.35 0.01 2 195 23 23 GLN HE22 H 6.68 0.01 2 196 23 23 GLN CA C 59.4 0.2 1 197 23 23 GLN CB C 28.4 0.2 1 198 23 23 GLN CG C 33.0 0.2 1 199 23 23 GLN N N 120.8 0.2 1 200 23 23 GLN NE2 N 110.5 0.2 1 201 24 24 LEU H H 8.20 0.01 1 202 24 24 LEU HA H 4.28 0.01 1 203 24 24 LEU HB2 H 1.76 0.01 2 204 24 24 LEU HB3 H 1.58 0.01 2 205 24 24 LEU HD1 H 0.97 0.01 2 206 24 24 LEU HD2 H 0.97 0.01 2 207 24 24 LEU CA C 57.7 0.2 1 208 24 24 LEU CB C 42.2 0.2 1 209 24 24 LEU CD1 C 24.8 0.2 1 210 24 24 LEU N N 119.2 0.2 1 211 25 25 LEU H H 8.17 0.01 1 212 25 25 LEU HA H 4.44 0.01 1 213 25 25 LEU HB2 H 2.15 0.01 2 214 25 25 LEU HB3 H 1.85 0.01 2 215 25 25 LEU HG H 1.74 0.01 1 216 25 25 LEU HD1 H 0.82 0.01 2 217 25 25 LEU HD2 H 1.03 0.01 2 218 25 25 LEU CA C 55.1 0.2 1 219 25 25 LEU CB C 40.0 0.2 1 220 25 25 LEU CD1 C 21.9 0.2 1 221 25 25 LEU CD2 C 26.5 0.2 1 222 25 25 LEU N N 114.3 0.2 1 223 26 26 HIS H H 8.56 0.01 1 224 26 26 HIS HA H 4.61 0.01 1 225 26 26 HIS HB2 H 3.41 0.01 2 226 26 26 HIS HB3 H 2.42 0.01 2 227 26 26 HIS CA C 55.3 0.2 1 228 26 26 HIS CB C 28.3 0.2 1 229 26 26 HIS N N 126.5 0.2 1 230 27 27 CYS H H 8.80 0.01 1 231 27 27 CYS HA H 4.78 0.01 1 232 27 27 CYS HB2 H 2.82 0.01 2 233 27 27 CYS HB3 H 3.16 0.01 2 234 27 27 CYS CA C 56.1 0.2 1 235 27 27 CYS CB C 36.0 0.2 1 236 27 27 CYS N N 124.7 0.2 1 237 28 28 ASN H H 9.65 0.01 1 238 28 28 ASN HA H 5.07 0.01 1 239 28 28 ASN HB2 H 3.42 0.01 2 240 28 28 ASN HB3 H 2.72 0.01 2 241 28 28 ASN HD21 H 7.78 0.01 2 242 28 28 ASN HD22 H 8.54 0.01 2 243 28 28 ASN CA C 51.5 0.2 1 244 28 28 ASN CB C 39.4 0.2 1 245 28 28 ASN N N 119.8 0.2 1 246 28 28 ASN ND2 N 119.2 0.2 1 247 29 29 GLY H H 9.38 0.01 1 248 29 29 GLY HA2 H 4.20 0.01 2 249 29 29 GLY HA3 H 3.57 0.01 2 250 29 29 GLY CA C 45.7 0.2 1 251 29 29 GLY N N 110.9 0.2 1 252 30 30 VAL H H 7.05 0.01 1 253 30 30 VAL HA H 4.23 0.01 1 254 30 30 VAL HB H 1.98 0.01 1 255 30 30 VAL HG1 H 0.82 0.01 2 256 30 30 VAL HG2 H 0.82 0.01 2 257 30 30 VAL CA C 60.6 0.2 1 258 30 30 VAL CB C 35.5 0.2 1 259 30 30 VAL CG1 C 20.8 0.2 1 260 30 30 VAL N N 118.1 0.2 1 261 31 31 ASP H H 9.18 0.01 1 262 31 31 ASP HA H 4.75 0.01 1 263 31 31 ASP HB2 H 2.96 0.01 2 264 31 31 ASP HB3 H 2.71 0.01 2 265 31 31 ASP CA C 53.6 0.2 1 266 31 31 ASP CB C 39.9 0.2 1 267 31 31 ASP N N 128.7 0.2 1 268 32 32 ASP H H 10.50 0.01 1 269 32 32 ASP HA H 4.77 0.01 1 270 32 32 ASP HB2 H 2.66 0.01 1 271 32 32 ASP HB3 H 2.66 0.01 1 272 32 32 ASP CA C 56.0 0.2 1 273 32 32 ASP CB C 45.3 0.2 1 274 32 32 ASP N N 128.7 0.2 1 275 33 33 CYS H H 8.70 0.01 1 276 33 33 CYS HA H 4.50 0.01 1 277 33 33 CYS HB2 H 3.37 0.01 1 278 33 33 CYS HB3 H 3.37 0.01 1 279 33 33 CYS CA C 57.8 0.2 1 280 33 33 CYS CB C 41.3 0.2 1 281 33 33 CYS N N 118.5 0.2 1 282 34 34 GLY H H 9.51 0.01 1 283 34 34 GLY HA2 H 4.44 0.01 2 284 34 34 GLY HA3 H 3.67 0.01 2 285 34 34 GLY CA C 45.3 0.2 1 286 34 34 GLY N N 110.6 0.2 1 287 35 35 ASN H H 7.43 0.01 1 288 35 35 ASN HA H 4.89 0.01 1 289 35 35 ASN HB2 H 3.40 0.01 2 290 35 35 ASN HB3 H 2.75 0.01 2 291 35 35 ASN HD21 H 7.16 0.01 2 292 35 35 ASN HD22 H 7.75 0.01 2 293 35 35 ASN CA C 51.7 0.2 1 294 35 35 ASN CB C 39.1 0.2 1 295 35 35 ASN N N 117.5 0.2 1 296 35 35 ASN ND2 N 109.8 0.2 1 297 36 36 GLN H H 9.24 0.01 1 298 36 36 GLN HA H 3.75 0.01 1 299 36 36 GLN HB2 H 2.25 0.01 2 300 36 36 GLN HB3 H 2.37 0.01 2 301 36 36 GLN CA C 58.7 0.2 1 302 36 36 GLN CB C 27.6 0.2 1 303 36 36 GLN N N 113.9 0.2 1 304 37 37 ALA H H 8.15 0.01 1 305 37 37 ALA HA H 4.21 0.01 1 306 37 37 ALA HB H 1.63 0.01 1 307 37 37 ALA CA C 55.8 0.2 1 308 37 37 ALA CB C 18.8 0.2 1 309 37 37 ALA N N 122.7 0.2 1 310 38 38 ASP H H 10.41 0.01 1 311 38 38 ASP HA H 4.43 0.01 1 312 38 38 ASP HB2 H 2.96 0.01 2 313 38 38 ASP HB3 H 3.24 0.01 2 314 38 38 ASP CA C 54.2 0.2 1 315 38 38 ASP CB C 40.5 0.2 1 316 38 38 ASP N N 109.4 0.2 1 317 39 39 GLU H H 7.72 0.01 1 318 39 39 GLU HA H 4.74 0.01 1 319 39 39 GLU HB2 H 2.48 0.01 2 320 39 39 GLU HB3 H 1.51 0.01 2 321 39 39 GLU HG2 H 2.07 0.01 1 322 39 39 GLU HG3 H 2.07 0.01 1 323 39 39 GLU CA C 54.6 0.2 1 324 39 39 GLU CB C 31.0 0.2 1 325 39 39 GLU CG C 36.7 0.2 1 326 39 39 GLU N N 118.5 0.2 1 327 40 40 ASP H H 7.35 0.01 1 328 40 40 ASP HA H 4.71 0.01 1 329 40 40 ASP HB2 H 2.70 0.01 2 330 40 40 ASP HB3 H 2.76 0.01 2 331 40 40 ASP CA C 54.5 0.2 1 332 40 40 ASP CB C 41.8 0.2 1 333 40 40 ASP N N 121.0 0.2 1 334 41 41 ASN H H 8.63 0.01 1 335 41 41 ASN HA H 4.60 0.01 1 336 41 41 ASN HB2 H 3.05 0.01 2 337 41 41 ASN HB3 H 2.85 0.01 2 338 41 41 ASN HD21 H 7.66 0.01 2 339 41 41 ASN HD22 H 6.90 0.01 2 340 41 41 ASN CA C 54.0 0.2 1 341 41 41 ASN CB C 37.5 0.2 1 342 41 41 ASN N N 118.6 0.2 1 343 41 41 ASN ND2 N 113.2 0.2 1 344 42 42 CYS H H 8.22 0.01 1 345 42 42 CYS HA H 4.63 0.01 1 346 42 42 CYS HB2 H 3.15 0.01 2 347 42 42 CYS HB3 H 2.75 0.01 2 348 42 42 CYS CB C 40.0 0.2 1 349 42 42 CYS N N 117.7 0.2 1 350 43 43 GLY H H 8.21 0.01 1 351 43 43 GLY HA2 H 3.80 0.01 2 352 43 43 GLY CA C 46.4 0.2 1 353 43 43 GLY N N 116.5 0.2 1 stop_ save_