data_27019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RXFP2-LDLa-linker-GB1 ; _BMRB_accession_number 27019 _BMRB_flat_file_name bmr27019.str _Entry_type original _Submission_date 2017-01-31 _Accession_date 2017-01-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details RXFP2-LDLa-linker-GB1 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sethi Ashish . . 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" 488 "13C chemical shifts" 424 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-04 original BMRB . stop_ _Original_release_date 2017-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The involvement of the LDLa linker in the mode of activation of the GPCR RXFP2 ; _Citation_status 'in preparation' _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 Bruell Shoni . . 2 Sethi Ashish . . 3 Smith Nicholas . . 4 Scott Daniel . . 5 Hossain 'Mohammed Akhter' . . 6 Wu Qing-Ping . . 7 Guo Zhan-Yun . . 8 Petrie Emma . . 9 Gooley Paul . . 10 Bathgate Ross . . stop_ _Journal_abbreviation 'Not known' _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 . loop_ _Keyword GPCR INSL3 RXFP1 RXFP2 relaxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RXFP2-LDLa-linker-GB1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RXFP2-LDLa-linker-GB1 $RXFP2-LDLa-linker-GB1 Calcium $entity_CA stop_ _System_molecular_weight 13738.99 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; LDLa-linker of RXFP2 fused to GB1 module. Buffer contains calcium, essential for maintaining LDLa fold. ; save_ ######################## # Monomeric polymers # ######################## save_RXFP2-LDLa-linker-GB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RXFP2-LDLa-linker-GB1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'receptor activation, ligand binding' stop_ _Details 'LDLa-linker of the RXFP2 receptor fused to the GB1 module for improving solubility and stability.' ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MITFSCQKGYFPCGNLTKCL PRAFHCDGKDDCGNGADEEN CGDTSGWATIFGTVHGNANS VALTQEQYKLALNGKTLKGE TTTEAVDAATAEKVFKQYAN DNGVDGEWTYDDATKTFTVT E ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 THR 4 PHE 5 SER 6 CYS 7 GLN 8 LYS 9 GLY 10 TYR 11 PHE 12 PRO 13 CYS 14 GLY 15 ASN 16 LEU 17 THR 18 LYS 19 CYS 20 LEU 21 PRO 22 ARG 23 ALA 24 PHE 25 HIS 26 CYS 27 ASP 28 GLY 29 LYS 30 ASP 31 ASP 32 CYS 33 GLY 34 ASN 35 GLY 36 ALA 37 ASP 38 GLU 39 GLU 40 ASN 41 CYS 42 GLY 43 ASP 44 THR 45 SER 46 GLY 47 TRP 48 ALA 49 THR 50 ILE 51 PHE 52 GLY 53 THR 54 VAL 55 HIS 56 GLY 57 ASN 58 ALA 59 ASN 60 SER 61 VAL 62 ALA 63 LEU 64 THR 65 GLN 66 GLU 67 GLN 68 TYR 69 LYS 70 LEU 71 ALA 72 LEU 73 ASN 74 GLY 75 LYS 76 THR 77 LEU 78 LYS 79 GLY 80 GLU 81 THR 82 THR 83 THR 84 GLU 85 ALA 86 VAL 87 ASP 88 ALA 89 ALA 90 THR 91 ALA 92 GLU 93 LYS 94 VAL 95 PHE 96 LYS 97 GLN 98 TYR 99 ALA 100 ASN 101 ASP 102 ASN 103 GLY 104 VAL 105 ASP 106 GLY 107 GLU 108 TRP 109 THR 110 TYR 111 ASP 112 ASP 113 ALA 114 THR 115 LYS 116 THR 117 PHE 118 THR 119 VAL 120 THR 121 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 _Details $RXFP2-LDLa-linker-GB1 Human 9606 Eukaryota Metazoa Homo sapiens ; LDLa-linker is from human RXFP2 and GB1 is the thermostabilized immunoglobulin G binding domain from Streptococcal bacteria used as a solubility enhancer tag. ; 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 $RXFP2-LDLa-linker-GB1 'recombinant technology' . Escherichia coli . pET15 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 $RXFP2-LDLa-linker-GB1 300 uM '[U-100% 15N]' $RXFP2-LDLa-linker-GB1 350 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 external indirect . . . 0.101329118 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.25144953 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RXFP2-LDLa-linker-GB1 _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 MET H H 8.152 0.00 . 2 1 1 MET HA H 4.452 0.00 . 3 1 1 MET HB2 H 1.954 0.00 . 4 1 1 MET HG2 H 2.469 0.00 . 5 1 1 MET CA C 53.741 1.28 . 6 1 1 MET CB C 30.358 0.01 . 7 1 1 MET CG C 29.267 0.00 . 8 1 1 MET N N 122.647 0.00 . 9 2 2 ILE H H 8.214 0.00 . 10 2 2 ILE HA H 4.169 0.00 . 11 2 2 ILE HB H 1.766 0.00 . 12 2 2 ILE HG12 H 1.359 0.00 . 13 2 2 ILE HG13 H 1.102 0.00 . 14 2 2 ILE HG2 H 0.786 0.00 . 15 2 2 ILE C C 173.212 0.00 . 16 2 2 ILE CA C 58.379 0.03 . 17 2 2 ILE CB C 35.998 0.04 . 18 2 2 ILE CG1 C 24.649 0.00 . 19 2 2 ILE CG2 C 14.934 0.00 . 20 2 2 ILE N N 122.863 0.03 . 21 3 3 THR H H 8.174 0.01 . 22 3 3 THR HA H 5.326 0.00 . 23 3 3 THR HB H 4.324 0.00 . 24 3 3 THR HG1 H 4.710 0.00 . 25 3 3 THR HG2 H 1.047 0.00 . 26 3 3 THR C C 173.505 0.00 . 27 3 3 THR CA C 59.064 0.06 . 28 3 3 THR CB C 67.204 0.07 . 29 3 3 THR CG2 C 18.871 0.00 . 30 3 3 THR N N 118.868 0.02 . 31 4 4 PHE H H 8.251 0.00 . 32 4 4 PHE HA H 4.534 0.00 . 33 4 4 PHE HB2 H 2.982 0.00 . 34 4 4 PHE HB3 H 2.790 0.00 . 35 4 4 PHE C C 170.953 0.00 . 36 4 4 PHE CA C 55.585 0.03 . 37 4 4 PHE CB C 37.533 0.02 . 38 4 4 PHE N N 124.547 0.10 . 39 5 5 SER H H 7.631 0.00 . 40 5 5 SER HA H 4.286 0.00 . 41 5 5 SER HB2 H 3.587 0.00 . 42 5 5 SER HB3 H 3.587 0.00 . 43 5 5 SER C C 171.477 0.00 . 44 5 5 SER CA C 54.524 0.06 . 45 5 5 SER CB C 62.221 0.01 . 46 5 5 SER N N 119.083 0.02 . 47 6 6 CYS H H 8.389 0.00 . 48 6 6 CYS HA H 4.675 0.00 . 49 6 6 CYS HB2 H 2.901 0.00 . 50 6 6 CYS HB3 H 2.443 0.00 . 51 6 6 CYS C C 170.005 0.00 . 52 6 6 CYS CA C 49.728 0.02 . 53 6 6 CYS CB C 38.751 0.03 . 54 6 6 CYS N N 118.601 0.03 . 55 7 7 GLN H H 8.760 0.00 . 56 7 7 GLN HA H 5.816 0.00 . 57 7 7 GLN HB2 H 1.944 0.00 . 58 7 7 GLN HB3 H 1.685 0.00 . 59 7 7 GLN C C 171.853 0.00 . 60 7 7 GLN CA C 52.747 0.00 . 61 7 7 GLN CB C 26.963 0.10 . 62 7 7 GLN CG C 31.036 0.00 . 63 7 7 GLN N N 121.484 0.02 . 64 8 8 LYS H H 8.315 0.00 . 65 8 8 LYS HA H 4.074 0.01 . 66 8 8 LYS HB2 H 1.729 0.00 . 67 8 8 LYS HG2 H 1.421 0.00 . 68 8 8 LYS C C 174.910 0.00 . 69 8 8 LYS CA C 55.814 0.06 . 70 8 8 LYS CB C 29.352 0.05 . 71 8 8 LYS CG C 22.063 0.00 . 72 8 8 LYS CD C 26.690 0.00 . 73 8 8 LYS N N 120.896 0.06 . 74 9 9 GLY H H 8.997 0.00 . 75 9 9 GLY HA2 H 3.486 0.00 . 76 9 9 GLY HA3 H 3.486 0.00 . 77 9 9 GLY C C 175.192 0.00 . 78 9 9 GLY CA C 42.553 0.06 . 79 9 9 GLY N N 112.389 0.08 . 80 10 10 TYR H H 8.414 0.00 . 81 10 10 TYR HA H 5.279 0.00 . 82 10 10 TYR HB2 H 3.246 0.00 . 83 10 10 TYR HB3 H 2.380 0.00 . 84 10 10 TYR C C 171.285 0.00 . 85 10 10 TYR CA C 53.558 0.13 . 86 10 10 TYR CB C 38.471 0.03 . 87 10 10 TYR N N 122.218 0.04 . 88 11 11 PHE H H 9.419 0.01 . 89 11 11 PHE HA H 5.166 0.00 . 90 11 11 PHE C C 171.760 0.00 . 91 11 11 PHE CA C 51.731 0.00 . 92 11 11 PHE CB C 38.294 0.00 . 93 11 11 PHE N N 119.147 0.02 . 94 12 12 PRO HB2 H 2.713 0.00 . 95 12 12 PRO HG2 H 2.483 0.00 . 96 12 12 PRO CA C 59.281 0.00 . 97 12 12 PRO CB C 30.162 0.02 . 98 12 12 PRO CG C 24.357 0.00 . 99 13 13 CYS H H 8.181 0.01 . 100 13 13 CYS HA H 4.765 0.00 . 101 13 13 CYS HB2 H 3.386 0.00 . 102 13 13 CYS HG H 2.739 0.00 . 103 13 13 CYS C C 175.822 0.00 . 104 13 13 CYS CA C 52.666 0.00 . 105 13 13 CYS CB C 35.432 0.09 . 106 13 13 CYS N N 119.882 0.07 . 107 14 14 GLY H H 8.035 0.01 . 108 14 14 GLY HA2 H 3.924 0.00 . 109 14 14 GLY HA3 H 3.682 0.00 . 110 14 14 GLY C C 173.724 0.00 . 111 14 14 GLY CA C 44.736 0.05 . 112 14 14 GLY N N 112.756 0.10 . 113 15 15 ASN H H 8.684 0.00 . 114 15 15 ASN HA H 4.530 0.00 . 115 15 15 ASN HB2 H 2.925 0.00 . 116 15 15 ASN HB3 H 2.717 0.00 . 117 15 15 ASN C C 171.442 0.00 . 118 15 15 ASN CA C 50.940 0.08 . 119 15 15 ASN CB C 35.289 0.02 . 120 15 15 ASN N N 124.215 0.06 . 121 16 16 LEU H H 7.589 0.00 . 122 16 16 LEU HA H 4.364 0.00 . 123 16 16 LEU HB2 H 1.650 0.00 . 124 16 16 LEU HB3 H 1.464 0.00 . 125 16 16 LEU HG H 0.791 0.00 . 126 16 16 LEU C C 172.525 0.00 . 127 16 16 LEU CA C 51.278 0.04 . 128 16 16 LEU CB C 40.358 0.06 . 129 16 16 LEU CG C 23.773 0.00 . 130 16 16 LEU CD1 C 23.773 0.00 . 131 16 16 LEU N N 120.379 0.03 . 132 17 17 THR H H 7.941 0.00 . 133 17 17 THR HA H 6.047 0.00 . 134 17 17 THR HB H 3.160 0.00 . 135 17 17 THR HG1 H 3.645 0.00 . 136 17 17 THR HG2 H 0.655 0.00 . 137 17 17 THR C C 174.788 0.00 . 138 17 17 THR CA C 57.399 0.08 . 139 17 17 THR CB C 64.335 0.22 . 140 17 17 THR CG2 C 18.564 0.00 . 141 17 17 THR N N 114.715 0.05 . 142 18 18 LYS H H 7.609 0.00 . 143 18 18 LYS HA H 4.347 0.01 . 144 18 18 LYS HB2 H 1.673 0.00 . 145 18 18 LYS HB3 H 1.499 0.00 . 146 18 18 LYS HG2 H 1.290 0.00 . 147 18 18 LYS HG3 H 1.093 0.00 . 148 18 18 LYS C C 171.223 0.00 . 149 18 18 LYS CA C 52.933 0.04 . 150 18 18 LYS CB C 33.196 0.03 . 151 18 18 LYS CG C 22.150 0.00 . 152 18 18 LYS CD C 27.295 0.00 . 153 18 18 LYS N N 123.831 0.04 . 154 19 19 CYS H H 8.633 0.00 . 155 19 19 CYS HA H 5.362 0.00 . 156 19 19 CYS HB2 H 2.988 0.00 . 157 19 19 CYS HB3 H 2.844 0.00 . 158 19 19 CYS HG H 2.694 0.00 . 159 19 19 CYS C C 171.296 0.00 . 160 19 19 CYS CA C 51.997 0.06 . 161 19 19 CYS CB C 43.015 0.02 . 162 19 19 CYS N N 123.106 0.04 . 163 20 20 LEU H H 8.782 0.01 . 164 20 20 LEU HA H 4.866 0.00 . 165 20 20 LEU C C 171.155 0.00 . 166 20 20 LEU CA C 48.551 0.00 . 167 20 20 LEU CB C 42.437 0.00 . 168 20 20 LEU N N 122.661 0.05 . 169 21 21 PRO HB2 H 1.492 0.00 . 170 21 21 PRO HD2 H 3.565 0.00 . 171 21 21 PRO CA C 59.859 0.01 . 172 21 21 PRO CB C 29.203 0.05 . 173 21 21 PRO CG C 24.410 0.00 . 174 22 22 ARG H H 7.927 0.00 . 175 22 22 ARG HA H 4.001 0.00 . 176 22 22 ARG HB2 H 1.766 0.00 . 177 22 22 ARG HB3 H 1.626 0.00 . 178 22 22 ARG HG2 H 1.476 0.00 . 179 22 22 ARG C C 174.763 0.00 . 180 22 22 ARG CA C 57.275 0.05 . 181 22 22 ARG CB C 27.319 0.07 . 182 22 22 ARG CG C 24.820 0.00 . 183 22 22 ARG CD C 40.511 0.00 . 184 22 22 ARG N N 120.823 0.05 . 185 23 23 ALA H H 8.473 0.01 . 186 23 23 ALA HA H 4.031 0.00 . 187 23 23 ALA HB H 1.107 0.00 . 188 23 23 ALA C C 174.701 0.00 . 189 23 23 ALA CA C 51.820 0.03 . 190 23 23 ALA CB C 15.675 0.03 . 191 23 23 ALA N N 121.176 0.04 . 192 24 24 PHE H H 7.908 0.01 . 193 24 24 PHE HA H 4.879 0.00 . 194 24 24 PHE HB2 H 3.757 0.00 . 195 24 24 PHE HB3 H 2.987 0.00 . 196 24 24 PHE C C 175.204 0.00 . 197 24 24 PHE CA C 53.538 0.04 . 198 24 24 PHE CB C 34.888 0.04 . 199 24 24 PHE N N 112.143 0.03 . 200 25 25 HIS H H 8.441 0.00 . 201 25 25 HIS HA H 4.547 0.02 . 202 25 25 HIS HB2 H 3.065 0.00 . 203 25 25 HIS HB3 H 2.322 0.00 . 204 25 25 HIS C C 175.132 0.00 . 205 25 25 HIS CA C 53.065 0.07 . 206 25 25 HIS CB C 26.122 0.02 . 207 25 25 HIS N N 125.966 0.19 . 208 26 26 CYS H H 8.886 0.01 . 209 26 26 CYS HA H 4.531 0.00 . 210 26 26 CYS HB2 H 2.910 0.00 . 211 26 26 CYS HB3 H 2.580 0.00 . 212 26 26 CYS C C 169.703 0.00 . 213 26 26 CYS CA C 54.174 0.01 . 214 26 26 CYS CB C 34.566 0.06 . 215 26 26 CYS N N 125.674 0.02 . 216 27 27 ASP H H 9.472 0.00 . 217 27 27 ASP HA H 4.715 0.01 . 218 27 27 ASP HB2 H 2.989 0.00 . 219 27 27 ASP HB3 H 2.488 0.00 . 220 27 27 ASP C C 172.113 0.00 . 221 27 27 ASP CA C 49.659 0.05 . 222 27 27 ASP CB C 38.671 0.01 . 223 27 27 ASP N N 120.564 0.03 . 224 28 28 GLY H H 9.226 0.01 . 225 28 28 GLY HA2 H 4.091 0.01 . 226 28 28 GLY HA3 H 3.447 0.00 . 227 28 28 GLY C C 175.384 0.00 . 228 28 28 GLY CA C 42.920 0.06 . 229 28 28 GLY N N 110.112 0.06 . 230 29 29 LYS H H 7.222 0.00 . 231 29 29 LYS HA H 4.671 0.00 . 232 29 29 LYS HB2 H 1.730 0.00 . 233 29 29 LYS HB3 H 1.522 0.00 . 234 29 29 LYS HG2 H 1.325 0.00 . 235 29 29 LYS HG3 H 1.000 0.00 . 236 29 29 LYS C C 170.649 0.00 . 237 29 29 LYS CA C 51.180 0.00 . 238 29 29 LYS CB C 32.167 0.05 . 239 29 29 LYS CG C 20.856 0.00 . 240 29 29 LYS CD C 26.554 0.00 . 241 29 29 LYS N N 115.295 0.06 . 242 30 30 ASP H H 8.955 0.00 . 243 30 30 ASP HA H 4.557 0.03 . 244 30 30 ASP HB2 H 2.774 0.00 . 245 30 30 ASP HB3 H 2.571 0.00 . 246 30 30 ASP C C 171.872 0.00 . 247 30 30 ASP CA C 51.153 0.04 . 248 30 30 ASP CB C 37.045 0.02 . 249 30 30 ASP N N 125.654 0.05 . 250 31 31 ASP H H 10.636 0.00 . 251 31 31 ASP HA H 4.552 0.01 . 252 31 31 ASP HB2 H 2.450 0.00 . 253 31 31 ASP C C 172.612 0.00 . 254 31 31 ASP CA C 52.803 0.04 . 255 31 31 ASP CB C 41.886 0.03 . 256 31 31 ASP N N 128.365 0.05 . 257 32 32 CYS H H 8.813 0.00 . 258 32 32 CYS HA H 4.281 0.01 . 259 32 32 CYS HB2 H 3.248 0.00 . 260 32 32 CYS C C 174.220 0.00 . 261 32 32 CYS CA C 55.614 0.03 . 262 32 32 CYS CB C 38.698 0.03 . 263 32 32 CYS N N 119.434 0.04 . 264 33 33 GLY H H 9.574 0.00 . 265 33 33 GLY HA2 H 4.295 0.00 . 266 33 33 GLY HA3 H 3.475 0.00 . 267 33 33 GLY C C 172.864 0.00 . 268 33 33 GLY CA C 42.381 0.08 . 269 33 33 GLY N N 111.013 0.03 . 270 34 34 ASN H H 7.211 0.00 . 271 34 34 ASN HA H 4.814 0.00 . 272 34 34 ASN HB2 H 3.293 0.00 . 273 34 34 ASN HB3 H 2.650 0.00 . 274 34 34 ASN C C 170.305 0.00 . 275 34 34 ASN CA C 48.434 0.01 . 276 34 34 ASN CB C 36.439 0.07 . 277 34 34 ASN N N 115.906 0.07 . 278 35 35 GLY H H 9.141 0.00 . 279 35 35 GLY HA2 H 4.008 0.00 . 280 35 35 GLY HA3 H 3.389 0.00 . 281 35 35 GLY C C 174.860 0.00 . 282 35 35 GLY CA C 43.027 0.04 . 283 35 35 GLY N N 110.036 0.03 . 284 36 36 ALA H H 7.858 0.00 . 285 36 36 ALA HA H 4.561 0.52 . 286 36 36 ALA HB H 1.505 0.00 . 287 36 36 ALA C C 174.354 0.00 . 288 36 36 ALA CA C 52.936 0.04 . 289 36 36 ALA CB C 16.186 0.01 . 290 36 36 ALA N N 122.611 0.04 . 291 37 37 ASP H H 10.275 0.01 . 292 37 37 ASP HA H 4.424 0.00 . 293 37 37 ASP HB2 H 3.178 0.00 . 294 37 37 ASP HB3 H 2.988 0.00 . 295 37 37 ASP C C 175.930 0.00 . 296 37 37 ASP CA C 51.659 0.03 . 297 37 37 ASP CB C 37.044 0.01 . 298 37 37 ASP N N 110.062 0.02 . 299 38 38 GLU H H 7.574 0.01 . 300 38 38 GLU HA H 4.526 0.01 . 301 38 38 GLU HB2 H 1.888 0.00 . 302 38 38 GLU HB3 H 1.399 0.00 . 303 38 38 GLU HG2 H 2.392 0.00 . 304 38 38 GLU HG3 H 2.087 0.00 . 305 38 38 GLU C C 171.965 0.00 . 306 38 38 GLU CA C 51.434 0.12 . 307 38 38 GLU CB C 27.584 0.02 . 308 38 38 GLU CG C 33.835 0.00 . 309 38 38 GLU N N 117.410 0.15 . 310 39 39 GLU H H 6.893 0.01 . 311 39 39 GLU HA H 4.278 0.00 . 312 39 39 GLU HB2 H 1.917 0.00 . 313 39 39 GLU HG2 H 2.360 0.00 . 314 39 39 GLU HG3 H 2.170 0.00 . 315 39 39 GLU C C 172.586 0.00 . 316 39 39 GLU CA C 53.011 0.08 . 317 39 39 GLU CB C 28.844 0.01 . 318 39 39 GLU CG C 33.526 0.00 . 319 39 39 GLU N N 120.033 0.07 . 320 40 40 ASN H H 8.940 0.00 . 321 40 40 ASN HA H 4.465 0.00 . 322 40 40 ASN HB2 H 2.971 0.00 . 323 40 40 ASN HB3 H 2.757 0.00 . 324 40 40 ASN C C 173.103 0.00 . 325 40 40 ASN CA C 51.333 0.00 . 326 40 40 ASN CB C 34.415 0.00 . 327 40 40 ASN N N 117.650 0.09 . 328 41 41 CYS H H 8.253 0.01 . 329 41 41 CYS HA H 4.474 0.00 . 330 41 41 CYS HB2 H 3.126 0.00 . 331 41 41 CYS HB3 H 2.902 0.00 . 332 41 41 CYS HG H 2.551 0.00 . 333 41 41 CYS C C 170.156 0.00 . 334 41 41 CYS CA C 52.801 0.02 . 335 41 41 CYS CB C 36.327 0.03 . 336 41 41 CYS N N 116.562 0.11 . 337 42 42 GLY H H 8.526 0.01 . 338 42 42 GLY HA2 H 3.936 0.00 . 339 42 42 GLY HA3 H 3.765 0.00 . 340 42 42 GLY C C 173.364 0.00 . 341 42 42 GLY CA C 42.892 0.03 . 342 42 42 GLY N N 109.633 0.04 . 343 43 43 ASP H H 8.006 0.01 . 344 43 43 ASP HA H 4.639 0.01 . 345 43 43 ASP HB2 H 2.755 0.00 . 346 43 43 ASP HB3 H 2.548 0.00 . 347 43 43 ASP C C 171.179 0.00 . 348 43 43 ASP CA C 51.327 0.04 . 349 43 43 ASP CB C 38.355 0.05 . 350 43 43 ASP N N 120.365 0.06 . 351 44 44 THR H H 8.155 0.00 . 352 44 44 THR HA H 4.693 0.00 . 353 44 44 THR HB H 4.177 0.00 . 354 44 44 THR HG1 H 5.161 0.00 . 355 44 44 THR HG2 H 1.048 0.00 . 356 44 44 THR C C 174.209 0.00 . 357 44 44 THR CA C 59.404 0.03 . 358 44 44 THR CB C 66.494 0.10 . 359 44 44 THR CG2 C 18.905 0.00 . 360 44 44 THR N N 114.625 0.05 . 361 45 45 SER H H 8.313 0.01 . 362 45 45 SER HA H 4.255 0.00 . 363 45 45 SER HB2 H 3.850 0.00 . 364 45 45 SER HB3 H 3.725 0.00 . 365 45 45 SER C C 172.865 0.00 . 366 45 45 SER CA C 57.187 0.07 . 367 45 45 SER CB C 60.757 0.05 . 368 45 45 SER N N 118.315 0.06 . 369 46 46 GLY H H 8.334 0.00 . 370 46 46 GLY HA2 H 4.355 0.00 . 371 46 46 GLY HA3 H 3.832 0.00 . 372 46 46 GLY C C 172.882 0.00 . 373 46 46 GLY CA C 43.099 0.05 . 374 46 46 GLY N N 110.793 0.05 . 375 47 47 TRP H H 7.873 0.00 . 376 47 47 TRP HA H 4.437 0.00 . 377 47 47 TRP HB2 H 3.259 0.00 . 378 47 47 TRP HB3 H 3.104 0.00 . 379 47 47 TRP C C 172.044 0.00 . 380 47 47 TRP CA C 55.613 0.01 . 381 47 47 TRP CB C 26.715 0.04 . 382 47 47 TRP N N 121.061 0.03 . 383 48 48 ALA H H 8.050 0.00 . 384 48 48 ALA HA H 4.123 0.00 . 385 48 48 ALA HB H 1.236 0.00 . 386 48 48 ALA C C 173.755 0.00 . 387 48 48 ALA CA C 50.758 0.02 . 388 48 48 ALA CB C 16.228 0.04 . 389 48 48 ALA N N 123.150 0.06 . 390 49 49 THR H H 7.828 0.00 . 391 49 49 THR HA H 4.111 0.02 . 392 49 49 THR HG2 H 1.061 0.00 . 393 49 49 THR C C 175.694 0.00 . 394 49 49 THR CA C 60.341 0.01 . 395 49 49 THR CB C 66.877 0.13 . 396 49 49 THR CG2 C 18.976 0.00 . 397 49 49 THR N N 112.610 0.04 . 398 50 50 ILE H H 7.769 0.01 . 399 50 50 ILE HA H 3.916 0.01 . 400 50 50 ILE HB H 1.565 0.00 . 401 50 50 ILE HG2 H 0.494 0.00 . 402 50 50 ILE C C 172.280 0.00 . 403 50 50 ILE CA C 59.425 0.00 . 404 50 50 ILE CB C 35.775 0.02 . 405 50 50 ILE CG1 C 24.692 0.00 . 406 50 50 ILE CG2 C 18.701 0.00 . 407 50 50 ILE CD1 C 14.689 0.00 . 408 50 50 ILE N N 121.881 0.04 . 409 51 51 PHE H H 8.077 0.00 . 410 51 51 PHE HA H 4.530 0.01 . 411 51 51 PHE HB2 H 3.049 0.00 . 412 51 51 PHE HB3 H 2.670 0.00 . 413 51 51 PHE C C 173.646 0.00 . 414 51 51 PHE CA C 55.570 0.03 . 415 51 51 PHE CB C 36.669 0.04 . 416 51 51 PHE N N 121.508 0.09 . 417 52 52 GLY H H 8.027 0.00 . 418 52 52 GLY HA2 H 3.983 0.00 . 419 52 52 GLY HA3 H 3.789 0.00 . 420 52 52 GLY C C 173.680 0.00 . 421 52 52 GLY CA C 42.824 0.03 . 422 52 52 GLY N N 109.337 0.02 . 423 53 53 THR H H 7.939 0.00 . 424 53 53 THR HA H 4.303 0.00 . 425 53 53 THR HB H 4.093 0.00 . 426 53 53 THR HG2 H 1.074 0.00 . 427 53 53 THR C C 171.379 0.00 . 428 53 53 THR CA C 59.270 0.00 . 429 53 53 THR CB C 67.303 0.06 . 430 53 53 THR CG2 C 18.833 0.00 . 431 53 53 THR N N 113.502 0.05 . 432 54 54 VAL H H 8.078 0.00 . 433 54 54 VAL HA H 4.005 0.00 . 434 54 54 VAL HB H 1.897 0.00 . 435 54 54 VAL HG1 H 0.855 0.00 . 436 54 54 VAL HG2 H 0.712 0.00 . 437 54 54 VAL C C 171.871 0.00 . 438 54 54 VAL CA C 59.596 0.04 . 439 54 54 VAL CB C 29.915 0.01 . 440 54 54 VAL CG1 C 18.083 0.00 . 441 54 54 VAL CG2 C 18.083 0.00 . 442 54 54 VAL N N 122.123 0.03 . 443 55 55 HIS H H 8.418 0.00 . 444 55 55 HIS HA H 4.607 0.00 . 445 55 55 HIS HB2 H 3.156 0.00 . 446 55 55 HIS HB3 H 2.988 0.00 . 447 55 55 HIS C C 173.200 0.00 . 448 55 55 HIS CA C 52.798 0.00 . 449 55 55 HIS CB C 27.198 0.00 . 450 55 55 HIS N N 122.474 0.07 . 451 56 56 GLY H H 8.266 0.01 . 452 56 56 GLY HA2 H 3.962 0.00 . 453 56 56 GLY HA3 H 3.869 0.00 . 454 56 56 GLY C C 172.488 0.00 . 455 56 56 GLY CA C 42.603 0.05 . 456 56 56 GLY N N 110.049 0.04 . 457 57 57 ASN H H 8.322 0.00 . 458 57 57 ASN HA H 4.636 0.00 . 459 57 57 ASN HB2 H 2.781 0.00 . 460 57 57 ASN HB3 H 2.613 0.00 . 461 57 57 ASN C C 170.951 0.00 . 462 57 57 ASN CA C 50.243 0.02 . 463 57 57 ASN CB C 36.416 0.03 . 464 57 57 ASN N N 118.741 0.03 . 465 58 58 ALA H H 8.315 0.00 . 466 58 58 ALA HA H 4.201 0.00 . 467 58 58 ALA HB H 1.297 0.00 . 468 58 58 ALA C C 172.506 0.00 . 469 58 58 ALA CA C 50.177 0.07 . 470 58 58 ALA CB C 16.389 0.02 . 471 58 58 ALA N N 124.423 0.02 . 472 59 59 ASN H H 8.314 0.00 . 473 59 59 ASN HA H 4.622 0.00 . 474 59 59 ASN HB2 H 2.826 0.00 . 475 59 59 ASN HB3 H 2.632 0.00 . 476 59 59 ASN C C 174.800 0.00 . 477 59 59 ASN CA C 50.693 0.06 . 478 59 59 ASN CB C 36.117 0.03 . 479 59 59 ASN N N 117.149 0.03 . 480 60 60 SER H H 8.071 0.00 . 481 60 60 SER HA H 4.367 0.00 . 482 60 60 SER HB2 H 3.874 0.00 . 483 60 60 SER HB3 H 3.718 0.00 . 484 60 60 SER C C 172.533 0.00 . 485 60 60 SER CA C 55.949 0.06 . 486 60 60 SER CB C 61.029 0.03 . 487 60 60 SER N N 115.828 0.04 . 488 61 61 VAL H H 7.984 0.00 . 489 61 61 VAL HA H 4.053 0.00 . 490 61 61 VAL HB H 1.999 0.00 . 491 61 61 VAL HG1 H 0.936 0.00 . 492 61 61 VAL HG2 H 0.798 0.00 . 493 61 61 VAL C C 171.734 0.00 . 494 61 61 VAL CA C 59.428 0.03 . 495 61 61 VAL CB C 30.006 0.03 . 496 61 61 VAL CG1 C 18.094 0.00 . 497 61 61 VAL CG2 C 18.094 0.00 . 498 61 61 VAL N N 121.338 0.03 . 499 62 62 ALA H H 8.202 0.00 . 500 62 62 ALA HA H 4.258 0.00 . 501 62 62 ALA HB H 1.279 0.00 . 502 62 62 ALA C C 172.957 0.00 . 503 62 62 ALA CA C 49.636 0.02 . 504 62 62 ALA CB C 16.597 0.04 . 505 62 62 ALA N N 127.340 0.05 . 506 63 63 LEU H H 8.115 0.00 . 507 63 63 LEU HA H 4.354 0.00 . 508 63 63 LEU HB2 H 1.603 0.00 . 509 63 63 LEU HB3 H 1.453 0.00 . 510 63 63 LEU HG H 1.276 0.00 . 511 63 63 LEU HD1 H 0.945 0.00 . 512 63 63 LEU HD2 H 0.784 0.00 . 513 63 63 LEU C C 174.613 0.00 . 514 63 63 LEU CA C 52.383 0.03 . 515 63 63 LEU CB C 39.844 0.01 . 516 63 63 LEU CG C 20.632 0.00 . 517 63 63 LEU CD1 C 22.417 0.00 . 518 63 63 LEU CD2 C 24.281 0.00 . 519 63 63 LEU N N 121.647 0.04 . 520 64 64 THR H H 8.088 0.00 . 521 64 64 THR HA H 4.254 0.00 . 522 64 64 THR HB H 4.108 0.00 . 523 64 64 THR HG2 H 1.146 0.00 . 524 64 64 THR C C 174.635 0.00 . 525 64 64 THR CA C 59.196 0.05 . 526 64 64 THR CB C 67.261 0.09 . 527 64 64 THR CG2 C 19.108 0.00 . 528 64 64 THR N N 115.515 0.05 . 529 65 65 GLN H H 8.279 0.00 . 530 65 65 GLN HA H 4.302 0.01 . 531 65 65 GLN HB2 H 1.890 0.00 . 532 65 65 GLN HB3 H 1.726 0.00 . 533 65 65 GLN HG2 H 2.121 0.00 . 534 65 65 GLN HG3 H 2.012 0.00 . 535 65 65 GLN C C 171.259 0.00 . 536 65 65 GLN CA C 52.857 0.03 . 537 65 65 GLN CB C 27.855 0.05 . 538 65 65 GLN CG C 31.596 0.00 . 539 65 65 GLN N N 121.695 0.05 . 540 66 66 GLU H H 8.295 0.00 . 541 66 66 GLU HA H 4.524 0.00 . 542 66 66 GLU HB2 H 1.799 0.00 . 543 66 66 GLU HB3 H 1.371 0.00 . 544 66 66 GLU HG2 H 2.135 0.00 . 545 66 66 GLU HG3 H 1.958 0.00 . 546 66 66 GLU C C 172.235 0.00 . 547 66 66 GLU CA C 52.367 0.05 . 548 66 66 GLU CB C 29.830 0.03 . 549 66 66 GLU CG C 33.537 0.00 . 550 66 66 GLU N N 121.075 0.05 . 551 67 67 GLN H H 8.274 0.00 . 552 67 67 GLN HA H 4.822 0.00 . 553 67 67 GLN HB2 H 2.026 0.00 . 554 67 67 GLN HB3 H 1.862 0.00 . 555 67 67 GLN HG2 H 2.381 0.00 . 556 67 67 GLN HG3 H 2.217 0.00 . 557 67 67 GLN C C 171.320 0.00 . 558 67 67 GLN CA C 53.050 0.03 . 559 67 67 GLN CB C 28.103 0.04 . 560 67 67 GLN CG C 32.548 0.00 . 561 67 67 GLN N N 119.587 0.02 . 562 68 68 TYR H H 9.135 0.00 . 563 68 68 TYR HA H 5.251 0.01 . 564 68 68 TYR HB2 H 2.790 0.00 . 565 68 68 TYR HB3 H 2.626 0.00 . 566 68 68 TYR C C 172.574 0.00 . 567 68 68 TYR CA C 54.517 0.00 . 568 68 68 TYR CB C 40.540 0.05 . 569 68 68 TYR N N 124.712 0.04 . 570 69 69 LYS H H 9.110 0.00 . 571 69 69 LYS HA H 5.141 0.01 . 572 69 69 LYS HB2 H 1.944 0.00 . 573 69 69 LYS HB3 H 1.780 0.00 . 574 69 69 LYS HG2 H 1.453 0.00 . 575 69 69 LYS HG3 H 1.289 0.00 . 576 69 69 LYS C C 172.403 0.00 . 577 69 69 LYS CA C 52.886 0.07 . 578 69 69 LYS CB C 33.420 0.10 . 579 69 69 LYS CG C 22.910 0.00 . 580 69 69 LYS N N 121.695 0.05 . 581 70 70 LEU H H 8.456 0.00 . 582 70 70 LEU HA H 4.841 0.00 . 583 70 70 LEU HB2 H 0.894 0.00 . 584 70 70 LEU HB3 H 0.634 0.00 . 585 70 70 LEU HG H 0.798 0.00 . 586 70 70 LEU C C 170.476 0.00 . 587 70 70 LEU CA C 49.814 0.15 . 588 70 70 LEU CB C 39.800 0.05 . 589 70 70 LEU CG C 23.582 0.00 . 590 70 70 LEU N N 125.489 0.05 . 591 71 71 ALA H H 9.214 0.00 . 592 71 71 ALA HA H 4.654 0.00 . 593 71 71 ALA HB H 1.221 0.00 . 594 71 71 ALA C C 171.520 0.00 . 595 71 71 ALA CA C 48.094 0.04 . 596 71 71 ALA CB C 16.719 0.02 . 597 71 71 ALA N N 130.026 0.04 . 598 72 72 LEU H H 8.479 0.00 . 599 72 72 LEU HA H 4.298 0.00 . 600 72 72 LEU HB2 H 1.424 0.00 . 601 72 72 LEU HB3 H 1.235 0.00 . 602 72 72 LEU HG H 0.662 0.00 . 603 72 72 LEU C C 172.380 0.00 . 604 72 72 LEU CA C 51.873 0.01 . 605 72 72 LEU CB C 39.684 0.01 . 606 72 72 LEU CG C 24.701 0.00 . 607 72 72 LEU CD1 C 23.113 0.00 . 608 72 72 LEU CD2 C 23.113 0.00 . 609 72 72 LEU N N 122.630 0.03 . 610 73 73 ASN H H 8.781 0.00 . 611 73 73 ASN HA H 5.176 0.01 . 612 73 73 ASN HB2 H 2.877 0.00 . 613 73 73 ASN HB3 H 2.560 0.00 . 614 73 73 ASN C C 172.332 0.00 . 615 73 73 ASN CA C 48.505 0.04 . 616 73 73 ASN CB C 35.358 0.05 . 617 73 73 ASN N N 126.773 0.04 . 618 74 74 GLY H H 7.881 0.00 . 619 74 74 GLY HA2 H 4.328 0.00 . 620 74 74 GLY HA3 H 3.960 0.01 . 621 74 74 GLY C C 172.920 0.00 . 622 74 74 GLY CA C 42.088 0.07 . 623 74 74 GLY N N 109.790 0.06 . 624 75 75 LYS H H 9.333 0.01 . 625 75 75 LYS HA H 3.990 0.00 . 626 75 75 LYS HB2 H 1.821 0.00 . 627 75 75 LYS HB3 H 1.685 0.00 . 628 75 75 LYS HG2 H 1.508 0.00 . 629 75 75 LYS HG3 H 1.344 0.00 . 630 75 75 LYS C C 170.849 0.00 . 631 75 75 LYS CA C 56.328 0.04 . 632 75 75 LYS CB C 29.922 0.02 . 633 75 75 LYS CG C 22.893 0.00 . 634 75 75 LYS CD C 26.232 0.00 . 635 75 75 LYS N N 120.924 0.03 . 636 76 76 THR H H 8.715 0.01 . 637 76 76 THR HA H 4.308 0.00 . 638 76 76 THR HB H 4.170 0.00 . 639 76 76 THR HG2 H 1.057 0.00 . 640 76 76 THR C C 176.198 0.00 . 641 76 76 THR CA C 59.285 0.01 . 642 76 76 THR CB C 67.103 0.05 . 643 76 76 THR CG2 C 19.177 0.00 . 644 76 76 THR N N 108.638 0.04 . 645 77 77 LEU H H 7.296 0.00 . 646 77 77 LEU HA H 3.606 0.00 . 647 77 77 LEU HB2 H 1.876 0.00 . 648 77 77 LEU HB3 H 1.548 0.00 . 649 77 77 LEU HG H 1.332 0.00 . 650 77 77 LEU C C 171.110 0.00 . 651 77 77 LEU CA C 52.563 0.03 . 652 77 77 LEU CB C 40.742 0.08 . 653 77 77 LEU CG C 21.824 0.00 . 654 77 77 LEU CD1 C 24.718 0.00 . 655 77 77 LEU N N 125.191 0.04 . 656 78 78 LYS H H 8.062 0.00 . 657 78 78 LYS HA H 5.047 0.00 . 658 78 78 LYS HB2 H 1.780 0.00 . 659 78 78 LYS HB3 H 1.603 0.00 . 660 78 78 LYS HG2 H 1.467 0.00 . 661 78 78 LYS HG3 H 1.330 0.00 . 662 78 78 LYS C C 170.738 0.00 . 663 78 78 LYS CA C 51.314 0.05 . 664 78 78 LYS CB C 32.394 0.06 . 665 78 78 LYS CG C 22.592 0.00 . 666 78 78 LYS CD C 26.690 0.00 . 667 78 78 LYS N N 123.724 0.04 . 668 79 79 GLY H H 8.368 0.00 . 669 79 79 GLY HA2 H 4.131 0.00 . 670 79 79 GLY HA3 H 3.832 0.00 . 671 79 79 GLY C C 173.611 0.00 . 672 79 79 GLY CA C 42.449 0.05 . 673 79 79 GLY N N 109.452 0.05 . 674 80 80 GLU H H 8.389 0.00 . 675 80 80 GLU HA H 5.486 0.03 . 676 80 80 GLU HB2 H 2.038 0.00 . 677 80 80 GLU HB3 H 1.902 0.00 . 678 80 80 GLU C C 168.930 0.00 . 679 80 80 GLU CA C 52.256 0.02 . 680 80 80 GLU CB C 31.070 0.02 . 681 80 80 GLU CG C 33.597 0.00 . 682 80 80 GLU N N 119.545 0.03 . 683 81 81 THR H H 8.526 0.00 . 684 81 81 THR HA H 4.660 0.00 . 685 81 81 THR HB H 3.822 0.00 . 686 81 81 THR HG1 H 4.673 0.00 . 687 81 81 THR C C 172.643 0.00 . 688 81 81 THR CA C 57.778 0.02 . 689 81 81 THR CB C 67.057 0.03 . 690 81 81 THR CG2 C 16.733 0.00 . 691 81 81 THR N N 115.755 0.02 . 692 82 82 THR H H 8.043 0.00 . 693 82 82 THR HA H 5.713 0.01 . 694 82 82 THR HB H 4.231 0.00 . 695 82 82 THR C C 169.480 0.00 . 696 82 82 THR CA C 57.495 0.06 . 697 82 82 THR CB C 70.481 0.10 . 698 82 82 THR CG2 C 18.812 0.00 . 699 82 82 THR N N 112.077 0.04 . 700 83 83 THR H H 8.916 0.00 . 701 83 83 THR HA H 4.605 0.00 . 702 83 83 THR HB H 3.815 0.00 . 703 83 83 THR HG2 H 0.402 0.00 . 704 83 83 THR C C 171.333 0.00 . 705 83 83 THR CA C 59.482 0.02 . 706 83 83 THR CB C 67.134 0.01 . 707 83 83 THR CG2 C 16.240 0.00 . 708 83 83 THR N N 114.874 0.05 . 709 84 84 GLU H H 7.906 0.00 . 710 84 84 GLU HA H 5.381 0.00 . 711 84 84 GLU HB2 H 1.849 0.00 . 712 84 84 GLU HB3 H 1.658 0.00 . 713 84 84 GLU HG2 H 2.176 0.00 . 714 84 84 GLU HG3 H 1.999 0.00 . 715 84 84 GLU C C 176.501 0.00 . 716 84 84 GLU CA C 52.424 0.03 . 717 84 84 GLU CB C 28.352 0.01 . 718 84 84 GLU CG C 33.888 0.00 . 719 84 84 GLU N N 123.958 0.04 . 720 85 85 ALA H H 9.190 0.00 . 721 85 85 ALA HA H 4.856 0.00 . 722 85 85 ALA HB H 1.250 0.00 . 723 85 85 ALA C C 173.294 0.00 . 724 85 85 ALA CA C 48.417 0.02 . 725 85 85 ALA CB C 21.145 0.03 . 726 85 85 ALA N N 123.982 0.03 . 727 86 86 VAL H H 8.414 0.00 . 728 86 86 VAL HA H 4.266 0.00 . 729 86 86 VAL HB H 2.158 0.00 . 730 86 86 VAL HG1 H 1.022 0.00 . 731 86 86 VAL HG2 H 0.880 0.00 . 732 86 86 VAL C C 174.699 0.00 . 733 86 86 VAL CA C 60.567 0.05 . 734 86 86 VAL CB C 29.388 0.01 . 735 86 86 VAL CG1 C 17.044 0.00 . 736 86 86 VAL CG2 C 18.700 0.00 . 737 86 86 VAL N N 114.737 0.04 . 738 87 87 ASP H H 7.237 0.00 . 739 87 87 ASP HA H 4.628 0.00 . 740 87 87 ASP HB2 H 3.121 0.00 . 741 87 87 ASP HB3 H 2.940 0.00 . 742 87 87 ASP C C 172.000 0.00 . 743 87 87 ASP CA C 49.808 0.15 . 744 87 87 ASP CB C 39.225 0.07 . 745 87 87 ASP N N 114.681 0.05 . 746 88 88 ALA H H 8.317 0.00 . 747 88 88 ALA HA H 3.323 0.00 . 748 88 88 ALA HB H 1.112 0.00 . 749 88 88 ALA C C 172.008 0.00 . 750 88 88 ALA CA C 51.938 0.00 . 751 88 88 ALA CB C 14.929 0.14 . 752 88 88 ALA N N 121.543 0.06 . 753 89 89 ALA H H 7.962 0.00 . 754 89 89 ALA HA H 3.145 0.00 . 755 89 89 ALA HB H 1.514 0.00 . 756 89 89 ALA C C 176.501 0.00 . 757 89 89 ALA CA C 52.142 0.00 . 758 89 89 ALA CB C 15.131 0.04 . 759 89 89 ALA N N 120.277 0.02 . 760 90 90 THR H H 8.258 0.01 . 761 90 90 THR HB H 3.947 0.00 . 762 90 90 THR HG2 H 1.138 0.00 . 763 90 90 THR C C 173.023 0.00 . 764 90 90 THR CA C 64.097 0.00 . 765 90 90 THR CB C 65.154 0.11 . 766 90 90 THR CG2 C 18.357 0.00 . 767 90 90 THR N N 116.498 0.09 . 768 91 91 ALA H H 7.009 0.00 . 769 91 91 ALA HA H 4.238 0.00 . 770 91 91 ALA HB H 0.458 0.00 . 771 91 91 ALA C C 173.390 0.00 . 772 91 91 ALA CA C 52.337 0.01 . 773 91 91 ALA CB C 14.743 0.05 . 774 91 91 ALA N N 123.729 0.03 . 775 92 92 GLU H H 8.288 0.00 . 776 92 92 GLU HA H 5.515 0.00 . 777 92 92 GLU HB2 H 1.528 0.00 . 778 92 92 GLU HG2 H 2.545 0.00 . 779 92 92 GLU C C 174.468 0.00 . 780 92 92 GLU CA C 57.141 0.05 . 781 92 92 GLU CB C 26.547 0.17 . 782 92 92 GLU CG C 33.073 0.00 . 783 92 92 GLU N N 116.736 0.03 . 784 93 93 LYS H H 6.911 0.00 . 785 93 93 LYS HA H 3.655 0.00 . 786 93 93 LYS HB2 H 1.835 0.00 . 787 93 93 LYS HB3 H 1.658 0.00 . 788 93 93 LYS HG2 H 1.453 0.00 . 789 93 93 LYS HG3 H 1.289 0.00 . 790 93 93 LYS C C 174.635 0.00 . 791 93 93 LYS CA C 57.186 0.03 . 792 93 93 LYS CB C 29.567 0.08 . 793 93 93 LYS CG C 22.481 0.00 . 794 93 93 LYS CD C 26.774 0.00 . 795 93 93 LYS N N 116.589 0.03 . 796 94 94 VAL H H 7.224 0.00 . 797 94 94 VAL HA H 3.542 0.00 . 798 94 94 VAL HB H 1.699 0.00 . 799 94 94 VAL HG1 H 0.825 0.00 . 800 94 94 VAL HG2 H 0.675 0.00 . 801 94 94 VAL C C 169.286 0.00 . 802 94 94 VAL CA C 63.494 0.07 . 803 94 94 VAL CB C 29.155 0.04 . 804 94 94 VAL CG1 C 18.070 0.00 . 805 94 94 VAL CG2 C 19.088 0.00 . 806 94 94 VAL N N 120.569 0.04 . 807 95 95 PHE H H 8.369 0.00 . 808 95 95 PHE HA H 4.699 0.00 . 809 95 95 PHE HB2 H 3.277 0.00 . 810 95 95 PHE HB3 H 2.805 0.00 . 811 95 95 PHE C C 169.058 0.00 . 812 95 95 PHE CA C 54.072 0.02 . 813 95 95 PHE CB C 34.776 0.08 . 814 95 95 PHE N N 120.617 0.05 . 815 96 96 LYS H H 9.082 0.00 . 816 96 96 LYS HA H 4.081 0.00 . 817 96 96 LYS HB2 H 1.617 0.00 . 818 96 96 LYS HB3 H 1.371 0.00 . 819 96 96 LYS HG2 H 1.098 0.00 . 820 96 96 LYS HG3 H 0.424 0.00 . 821 96 96 LYS C C 175.657 0.00 . 822 96 96 LYS CA C 57.233 0.03 . 823 96 96 LYS CB C 28.974 0.06 . 824 96 96 LYS CG C 23.077 0.00 . 825 96 96 LYS CD C 26.212 0.00 . 826 96 96 LYS N N 122.905 0.04 . 827 97 97 GLN H H 7.377 0.00 . 828 97 97 GLN HA H 3.970 0.00 . 829 97 97 GLN HB2 H 2.360 0.00 . 830 97 97 GLN HB3 H 2.190 0.00 . 831 97 97 GLN HG2 H 2.462 0.00 . 832 97 97 GLN C C 168.810 0.00 . 833 97 97 GLN CA C 56.056 0.03 . 834 97 97 GLN CB C 25.499 0.02 . 835 97 97 GLN CG C 30.857 0.00 . 836 97 97 GLN N N 119.687 0.04 . 837 98 98 TYR H H 8.131 0.00 . 838 98 98 TYR HA H 4.195 0.00 . 839 98 98 TYR HB2 H 3.254 0.00 . 840 98 98 TYR HB3 H 3.131 0.00 . 841 98 98 TYR C C 174.408 0.00 . 842 98 98 TYR CA C 59.189 0.02 . 843 98 98 TYR CB C 35.893 0.05 . 844 98 98 TYR N N 120.920 0.03 . 845 99 99 ALA H H 9.121 0.00 . 846 99 99 ALA HA H 3.722 0.00 . 847 99 99 ALA HB H 1.780 0.00 . 848 99 99 ALA C C 176.267 0.00 . 849 99 99 ALA CA C 53.593 0.00 . 850 99 99 ALA CB C 15.184 0.07 . 851 99 99 ALA N N 122.698 0.04 . 852 100 100 ASN H H 8.205 0.00 . 853 100 100 ASN HA H 4.373 0.00 . 854 100 100 ASN HB2 H 2.913 0.00 . 855 100 100 ASN HB3 H 2.804 0.00 . 856 100 100 ASN C C 176.501 0.00 . 857 100 100 ASN CA C 54.200 0.12 . 858 100 100 ASN CB C 36.104 0.07 . 859 100 100 ASN N N 117.651 0.05 . 860 101 101 ASP H H 8.829 0.00 . 861 101 101 ASP HA H 4.291 0.01 . 862 101 101 ASP HB2 H 2.653 0.00 . 863 101 101 ASP HB3 H 2.490 0.00 . 864 101 101 ASP C C 176.501 0.00 . 865 101 101 ASP CA C 54.370 0.05 . 866 101 101 ASP CB C 37.349 0.02 . 867 101 101 ASP N N 121.407 0.04 . 868 102 102 ASN H H 7.321 0.00 . 869 102 102 ASN HA H 4.529 0.00 . 870 102 102 ASN HB2 H 2.600 0.00 . 871 102 102 ASN HB3 H 2.014 0.00 . 872 102 102 ASN C C 174.412 0.00 . 873 102 102 ASN CA C 51.195 0.03 . 874 102 102 ASN CB C 37.386 0.03 . 875 102 102 ASN N N 115.322 0.03 . 876 103 103 GLY H H 7.718 0.00 . 877 103 103 GLY HA2 H 3.839 0.00 . 878 103 103 GLY HA3 H 3.839 0.00 . 879 103 103 GLY C C 171.306 0.00 . 880 103 103 GLY CA C 44.276 0.08 . 881 103 103 GLY N N 108.208 0.03 . 882 104 104 VAL H H 8.037 0.00 . 883 104 104 VAL HA H 4.075 0.00 . 884 104 104 VAL HB H 1.671 0.00 . 885 104 104 VAL HG1 H 0.705 0.00 . 886 104 104 VAL HG2 H 0.566 0.00 . 887 104 104 VAL C C 171.484 0.00 . 888 104 104 VAL CA C 59.295 0.03 . 889 104 104 VAL CB C 30.478 0.03 . 890 104 104 VAL CG1 C 18.886 0.00 . 891 104 104 VAL CG2 C 18.886 0.00 . 892 104 104 VAL N N 121.031 0.05 . 893 105 105 ASP H H 8.543 0.00 . 894 105 105 ASP HA H 4.828 0.01 . 895 105 105 ASP HB2 H 2.681 0.00 . 896 105 105 ASP HB3 H 2.517 0.00 . 897 105 105 ASP C C 171.278 0.00 . 898 105 105 ASP CA C 49.877 0.07 . 899 105 105 ASP CB C 40.209 0.04 . 900 105 105 ASP N N 128.030 0.04 . 901 106 106 GLY H H 7.739 0.00 . 902 106 106 GLY HA2 H 4.204 0.01 . 903 106 106 GLY HA3 H 3.551 0.01 . 904 106 106 GLY C C 171.717 0.00 . 905 106 106 GLY CA C 42.722 0.06 . 906 106 106 GLY N N 107.190 0.06 . 907 107 107 GLU H H 8.104 0.00 . 908 107 107 GLU HA H 4.630 0.01 . 909 107 107 GLU HB2 H 2.026 0.00 . 910 107 107 GLU HB3 H 1.890 0.00 . 911 107 107 GLU HG2 H 2.326 0.00 . 912 107 107 GLU HG3 H 2.217 0.00 . 913 107 107 GLU C C 169.292 0.00 . 914 107 107 GLU CA C 52.861 0.05 . 915 107 107 GLU CB C 28.742 0.01 . 916 107 107 GLU CG C 33.562 0.00 . 917 107 107 GLU N N 120.586 0.04 . 918 108 108 TRP H H 9.258 0.00 . 919 108 108 TRP HA H 5.298 0.00 . 920 108 108 TRP HB2 H 3.254 0.00 . 921 108 108 TRP HB3 H 3.090 0.00 . 922 108 108 TRP C C 174.312 0.00 . 923 108 108 TRP CA C 55.234 0.02 . 924 108 108 TRP CB C 27.698 0.06 . 925 108 108 TRP N N 128.245 0.04 . 926 109 109 THR H H 9.196 0.00 . 927 109 109 THR HA H 4.768 0.01 . 928 109 109 THR HB H 4.173 0.00 . 929 109 109 THR C C 174.314 0.00 . 930 109 109 THR CA C 57.802 0.05 . 931 109 109 THR CB C 69.714 0.06 . 932 109 109 THR CG2 C 19.362 0.00 . 933 109 109 THR N N 114.725 0.03 . 934 110 110 TYR H H 8.530 0.00 . 935 110 110 TYR HA H 4.941 0.00 . 936 110 110 TYR HB2 H 2.776 0.00 . 937 110 110 TYR HB3 H 2.442 0.00 . 938 110 110 TYR C C 170.003 0.00 . 939 110 110 TYR CA C 54.347 0.04 . 940 110 110 TYR CB C 38.835 0.02 . 941 110 110 TYR N N 120.827 0.05 . 942 111 111 ASP H H 7.497 0.00 . 943 111 111 ASP HA H 4.545 0.00 . 944 111 111 ASP HB2 H 2.511 0.00 . 945 111 111 ASP HB3 H 2.207 0.00 . 946 111 111 ASP C C 170.565 0.00 . 947 111 111 ASP CA C 49.291 0.04 . 948 111 111 ASP CB C 40.235 0.09 . 949 111 111 ASP N N 128.374 0.04 . 950 112 112 ASP H H 8.428 0.00 . 951 112 112 ASP HA H 4.009 0.00 . 952 112 112 ASP C C 171.822 0.00 . 953 112 112 ASP CA C 53.633 0.02 . 954 112 112 ASP CB C 39.097 0.10 . 955 112 112 ASP N N 124.754 0.03 . 956 113 113 ALA H H 8.188 0.00 . 957 113 113 ALA HA H 4.015 0.00 . 958 113 113 ALA HB H 1.412 0.00 . 959 113 113 ALA C C 175.283 0.00 . 960 113 113 ALA CA C 52.429 0.01 . 961 113 113 ALA CB C 15.705 0.04 . 962 113 113 ALA N N 119.961 0.03 . 963 114 114 THR H H 6.914 0.00 . 964 114 114 THR HA H 4.310 0.00 . 965 114 114 THR HG2 H 0.996 0.00 . 966 114 114 THR C C 168.991 0.00 . 967 114 114 THR CA C 57.739 0.02 . 968 114 114 THR CB C 67.528 0.03 . 969 114 114 THR CG2 C 18.539 0.00 . 970 114 114 THR N N 129.262 0.03 . 971 115 115 LYS H H 7.745 0.00 . 972 115 115 LYS HA H 4.018 0.01 . 973 115 115 LYS HB2 H 1.930 0.00 . 974 115 115 LYS HB3 H 1.808 0.00 . 975 115 115 LYS HG2 H 1.398 0.00 . 976 115 115 LYS HG3 H 1.194 0.00 . 977 115 115 LYS C C 172.416 0.00 . 978 115 115 LYS CA C 54.495 0.01 . 979 115 115 LYS CB C 27.321 0.01 . 980 115 115 LYS CG C 22.486 0.00 . 981 115 115 LYS CD C 26.236 0.00 . 982 115 115 LYS N N 123.282 0.05 . 983 116 116 THR H H 7.227 0.00 . 984 116 116 THR HA H 5.402 0.00 . 985 116 116 THR HB H 3.663 0.00 . 986 116 116 THR HG2 H 0.907 0.00 . 987 116 116 THR C C 172.118 0.00 . 988 116 116 THR CA C 59.359 0.00 . 989 116 116 THR CB C 69.213 0.04 . 990 116 116 THR CG2 C 17.437 0.00 . 991 116 116 THR N N 110.660 0.05 . 992 117 117 PHE H H 10.210 0.00 . 993 117 117 PHE HA H 5.568 0.01 . 994 117 117 PHE HB2 H 3.186 0.00 . 995 117 117 PHE HB3 H 3.022 0.00 . 996 117 117 PHE C C 172.490 0.00 . 997 117 117 PHE CA C 54.607 0.04 . 998 117 117 PHE CB C 39.636 0.06 . 999 117 117 PHE N N 131.038 0.03 . 1000 118 118 THR H H 9.102 0.00 . 1001 118 118 THR HA H 5.152 0.01 . 1002 118 118 THR HB H 3.767 0.00 . 1003 118 118 THR HG2 H 0.962 0.00 . 1004 118 118 THR C C 171.614 0.00 . 1005 118 118 THR CA C 59.052 0.03 . 1006 118 118 THR CB C 68.067 0.04 . 1007 118 118 THR CG2 C 18.126 0.00 . 1008 118 118 THR N N 118.270 0.04 . 1009 119 119 VAL H H 7.973 0.00 . 1010 119 119 VAL HA H 4.425 0.01 . 1011 119 119 VAL C C 170.073 0.00 . 1012 119 119 VAL CA C 55.674 0.05 . 1013 119 119 VAL CB C 29.792 0.04 . 1014 119 119 VAL CG1 C 17.492 0.00 . 1015 119 119 VAL CG2 C 23.378 0.00 . 1016 119 119 VAL N N 123.696 0.03 . 1017 120 120 THR H H 8.308 0.00 . 1018 120 120 THR HA H 4.607 0.00 . 1019 120 120 THR HB H 3.805 0.00 . 1020 120 120 THR HG2 H 1.162 0.00 . 1021 120 120 THR C C 170.786 0.00 . 1022 120 120 THR CA C 58.818 0.02 . 1023 120 120 THR CB C 68.094 0.05 . 1024 120 120 THR CG2 C 18.672 0.00 . 1025 120 120 THR N N 123.758 0.09 . 1026 121 121 GLU H H 7.760 0.00 . 1027 121 121 GLU HA H 4.875 0.00 . 1028 121 121 GLU C C 171.307 0.00 . 1029 121 121 GLU CA C 55.645 0.00 . 1030 121 121 GLU CB C 29.891 0.00 . 1031 121 121 GLU N N 107.659 0.03 . stop_ save_