data_27415 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for TRAP, a MMP20 proteolysis product of murine amelogenin. ; _BMRB_accession_number 27415 _BMRB_flat_file_name bmr27415.str _Entry_type original _Submission_date 2018-03-05 _Accession_date 2018-03-05 _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 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 "13C chemical shifts" 162 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-11 update BMRB 'update entry citation' 2018-04-11 original author 'original release' stop_ _Original_release_date 2018-03-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of major matrix metalloproteinase-20 proteolytic processing products of murine amelogenin and tyrosine-rich amelogenin peptide using a nuclear magnetic resonance spectroscopy based method ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29960917 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 'Jayasinha Arachchige' Rajith . . 3 Tao Jinhui . . 4 Tarasevich Barbara J. . 5 Shaw Wendy J. . stop_ _Journal_abbreviation 'Arch. Oral Biol.' _Journal_name_full 'Archives of oral biology' _Journal_volume 93 _Journal_issue . _Journal_ISSN 1879-1506 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 187 _Page_last 194 _Year 2018 _Details . loop_ _Keyword 'amelogenesis imperfecta' biomineralization enamel nanospheres proteolysis stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TRAP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TRAP $TRAP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TRAP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TRAP _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GPGSMPLPPHPGSPGYINLS YEVLTPLKWYQSMIRQPYPS YGYEPMGGW ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 PRO 7 LEU 8 PRO 9 PRO 10 HIS 11 PRO 12 GLY 13 SER 14 PRO 15 GLY 16 TYR 17 ILE 18 ASN 19 LEU 20 SER 21 TYR 22 GLU 23 VAL 24 LEU 25 THR 26 PRO 27 LEU 28 LYS 29 TRP 30 TYR 31 GLN 32 SER 33 MET 34 ILE 35 ARG 36 GLN 37 PRO 38 TYR 39 PRO 40 SER 41 TYR 42 GLY 43 TYR 44 GLU 45 PRO 46 MET 47 GLY 48 GLY 49 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TRAP Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $TRAP 'recombinant technology' . Escherichia coli . pJexpress414 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 $TRAP 0.5 mM '[U-99% 13C; U-99% 15N]' 'acetic acid' 2 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 1.4 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VXRS _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VXRS _Field_strength 750 _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _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 2.8 . pH pressure 1 . atm temperature 273 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D 1H-15N TOCSY' '3D C(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 TRAP _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 PRO C C 177.2 0.2 1 2 2 2 PRO CA C 63.5 0.2 1 3 2 2 PRO CB C 32.2 0.2 1 4 2 2 PRO CG C 27.0 0.2 1 5 2 2 PRO CD C 49.6 0.2 1 6 3 3 GLY H H 8.62 0.02 1 7 3 3 GLY HA2 H 4.02 0.02 2 8 3 3 GLY HA3 H 4.02 0.02 2 9 3 3 GLY C C 174.0 0.2 1 10 3 3 GLY CA C 45.2 0.2 1 11 3 3 GLY N N 109.8 0.2 1 12 4 4 SER H H 8.16 0.02 1 13 4 4 SER CA C 58.2 0.2 1 14 4 4 SER CB C 64.1 0.2 1 15 4 4 SER N N 115.4 0.2 1 16 5 5 MET H H 8.38 0.02 1 17 5 5 MET CA C 53.3 0.2 1 18 5 5 MET CB C 32.6 0.2 1 19 5 5 MET N N 123.3 0.2 1 20 6 6 PRO HA H 4.41 0.02 1 21 6 6 PRO HD2 H 3.82 0.02 2 22 6 6 PRO HD3 H 3.66 0.02 2 23 6 6 PRO C C 176.3 0.2 1 24 6 6 PRO CA C 63.1 0.2 1 25 6 6 PRO CB C 32.0 0.2 1 26 6 6 PRO CG C 27.3 0.2 1 27 6 6 PRO CD C 50.7 0.2 1 28 7 7 LEU H H 8.32 0.02 1 29 7 7 LEU HA H 4.61 0.02 1 30 7 7 LEU CA C 52.9 0.2 1 31 7 7 LEU CB C 41.7 0.2 1 32 7 7 LEU N N 123.7 0.2 1 33 8 8 PRO C C 176.1 0.2 1 34 9 9 PRO HA H 4.36 0.02 1 35 9 9 PRO HD2 H 3.77 0.02 2 36 9 9 PRO HD3 H 3.58 0.02 2 37 9 9 PRO CA C 62.9 0.2 1 38 9 9 PRO CB C 32.2 0.2 1 39 9 9 PRO CG C 27.3 0.2 1 40 9 9 PRO CD C 50.4 0.2 1 41 10 10 HIS H H 8.37 0.02 1 42 10 10 HIS HA H 4.92 0.02 1 43 10 10 HIS HB2 H 3.39 0.02 2 44 10 10 HIS HB3 H 3.35 0.02 2 45 10 10 HIS CA C 53.0 0.2 1 46 10 10 HIS CB C 28.5 0.2 1 47 10 10 HIS N N 118.3 0.2 1 48 11 11 PRO HA H 3.97 0.02 1 49 11 11 PRO HD2 H 3.66 0.02 2 50 11 11 PRO HD3 H 3.46 0.02 2 51 11 11 PRO C C 177.2 0.2 1 52 11 11 PRO CA C 63.8 0.2 1 53 11 11 PRO CB C 31.8 0.2 1 54 11 11 PRO CG C 27.4 0.2 1 55 11 11 PRO CD C 50.5 0.2 1 56 12 12 GLY H H 8.44 0.02 1 57 12 12 GLY HA2 H 4.08 0.02 2 58 12 12 GLY HA3 H 3.87 0.02 2 59 12 12 GLY C C 174.0 0.2 1 60 12 12 GLY CA C 45.2 0.2 1 61 12 12 GLY N N 110.8 0.2 1 62 13 13 SER H H 8.12 0.02 1 63 13 13 SER CA C 56.7 0.2 1 64 13 13 SER CB C 63.3 0.2 1 65 13 13 SER N N 116.9 0.2 1 66 14 14 PRO HA H 4.40 0.02 1 67 14 14 PRO HD2 H 3.85 0.02 2 68 14 14 PRO HD3 H 3.71 0.02 2 69 14 14 PRO C C 177.3 0.2 1 70 14 14 PRO CA C 64.0 0.2 1 71 14 14 PRO CB C 31.9 0.2 1 72 14 14 PRO CG C 27.4 0.2 1 73 14 14 PRO CD C 50.7 0.2 1 74 15 15 GLY H H 8.48 0.02 1 75 15 15 GLY HA2 H 3.92 0.02 2 76 15 15 GLY HA3 H 3.84 0.02 2 77 15 15 GLY C C 173.8 0.2 1 78 15 15 GLY CA C 45.2 0.2 1 79 15 15 GLY N N 109.1 0.2 1 80 16 16 TYR H H 7.85 0.02 1 81 16 16 TYR HA H 4.42 0.02 1 82 16 16 TYR HB2 H 2.97 0.02 2 83 16 16 TYR HB3 H 2.97 0.02 2 84 16 16 TYR C C 175.4 0.2 1 85 16 16 TYR CA C 58.4 0.2 1 86 16 16 TYR CB C 38.9 0.2 1 87 16 16 TYR N N 120.1 0.2 1 88 17 17 ILE H H 7.84 0.02 1 89 17 17 ILE HA H 4.03 0.02 1 90 17 17 ILE HG2 H 1.36 0.02 1 91 17 17 ILE HD1 H 1.36 0.02 1 92 17 17 ILE C C 174.8 0.2 1 93 17 17 ILE CA C 60.8 0.2 1 94 17 17 ILE CB C 39.1 0.2 1 95 17 17 ILE CG1 C 27.1 0.2 1 96 17 17 ILE CG2 C 17.3 0.2 1 97 17 17 ILE CD1 C 12.8 0.2 1 98 17 17 ILE N N 123.8 0.2 1 99 18 18 ASN H H 8.31 0.02 1 100 18 18 ASN HA H 4.61 0.02 1 101 18 18 ASN HB2 H 2.85 0.02 2 102 18 18 ASN HB3 H 2.70 0.02 2 103 18 18 ASN HD21 H 7.59 0.02 2 104 18 18 ASN HD22 H 6.95 0.02 2 105 18 18 ASN C C 175.1 0.2 1 106 18 18 ASN CA C 53.1 0.2 1 107 18 18 ASN CB C 38.7 0.2 1 108 18 18 ASN N N 122.5 0.2 1 109 18 18 ASN ND2 N 112.4 0.2 1 110 19 19 LEU H H 8.24 0.02 1 111 19 19 LEU HA H 4.30 0.02 1 112 19 19 LEU HB2 H 2.04 0.02 2 113 19 19 LEU HB3 H 1.96 0.02 2 114 19 19 LEU C C 177.4 0.2 1 115 19 19 LEU CA C 55.4 0.2 1 116 19 19 LEU CB C 42.2 0.2 1 117 19 19 LEU CG C 26.8 0.2 1 118 19 19 LEU CD1 C 25.1 0.2 2 119 19 19 LEU CD2 C 23.1 0.2 2 120 19 19 LEU N N 123.8 0.2 1 121 20 20 SER H H 8.20 0.02 1 122 20 20 SER HA H 4.34 0.02 1 123 20 20 SER HB2 H 3.82 0.02 2 124 20 20 SER HB3 H 3.82 0.02 2 125 20 20 SER CA C 63.5 0.2 1 126 20 20 SER CB C 59.0 0.2 1 127 20 20 SER N N 115.5 0.2 1 128 21 21 TYR H H 8.86 0.02 1 129 21 21 TYR C C 175.5 0.2 1 130 21 21 TYR CA C 57.9 0.2 1 131 21 21 TYR CB C 38.6 0.2 1 132 21 21 TYR N N 120.7 0.2 1 133 22 22 GLU H H 8.00 0.02 1 134 22 22 GLU HA H 4.29 0.02 1 135 22 22 GLU C C 175.3 0.2 1 136 22 22 GLU CA C 55.8 0.2 1 137 22 22 GLU CB C 29.1 0.2 1 138 22 22 GLU CG C 32.8 0.2 1 139 22 22 GLU N N 120.9 0.2 1 140 23 23 VAL H H 7.98 0.02 1 141 23 23 VAL HA H 4.06 0.02 1 142 23 23 VAL HB H 2.05 0.02 1 143 23 23 VAL HG1 H 0.92 0.02 2 144 23 23 VAL HG2 H 0.92 0.02 2 145 23 23 VAL C C 175.8 0.2 1 146 23 23 VAL CA C 62.5 0.2 1 147 23 23 VAL CB C 32.7 0.2 1 148 23 23 VAL CG1 C 20.9 0.2 2 149 23 23 VAL CG2 C 20.9 0.2 2 150 23 23 VAL N N 120.5 0.2 1 151 24 24 LEU H H 8.24 0.02 1 152 24 24 LEU HA H 4.42 0.02 1 153 24 24 LEU HB2 H 1.62 0.02 2 154 24 24 LEU HB3 H 1.62 0.02 2 155 24 24 LEU C C 176.8 0.2 1 156 24 24 LEU CA C 55.0 0.2 1 157 24 24 LEU CB C 42.5 0.2 1 158 24 24 LEU CG C 27.0 0.2 1 159 24 24 LEU CD1 C 24.9 0.2 2 160 24 24 LEU CD2 C 23.3 0.2 2 161 24 24 LEU N N 125.2 0.2 1 162 25 25 THR H H 7.98 0.02 1 163 25 25 THR HA H 4.57 0.02 1 164 25 25 THR HB H 4.27 0.02 1 165 25 25 THR HG2 H 1.71 0.02 1 166 25 25 THR CA C 59.8 0.2 1 167 25 25 THR CB C 69.6 0.2 1 168 25 25 THR CG2 C 21.4 0.2 1 169 25 25 THR N N 116.4 0.2 1 170 26 26 PRO HA H 4.31 0.02 1 171 26 26 PRO HD2 H 3.74 0.02 2 172 26 26 PRO HD3 H 3.62 0.02 2 173 26 26 PRO C C 177.0 0.2 1 174 26 26 PRO CA C 63.8 0.2 1 175 26 26 PRO CB C 32.0 0.2 1 176 26 26 PRO CG C 27.4 0.2 1 177 26 26 PRO CD C 50.9 0.2 1 178 27 27 LEU H H 8.15 0.02 1 179 27 27 LEU HA H 4.25 0.02 1 180 27 27 LEU HB2 H 2.08 0.02 2 181 27 27 LEU HB3 H 1.99 0.02 2 182 27 27 LEU HG H 1.48 0.02 1 183 27 27 LEU C C 177.7 0.2 1 184 27 27 LEU CA C 55.9 0.2 1 185 27 27 LEU CB C 42.2 0.2 1 186 27 27 LEU CG C 27.1 0.2 1 187 27 27 LEU CD1 C 24.7 0.2 2 188 27 27 LEU CD2 C 23.6 0.2 2 189 27 27 LEU N N 121.1 0.2 1 190 28 28 LYS H H 8.09 0.02 1 191 28 28 LYS HA H 4.21 0.02 1 192 28 28 LYS HE2 H 3.18 0.02 2 193 28 28 LYS HE3 H 3.18 0.02 2 194 28 28 LYS C C 176.9 0.2 1 195 28 28 LYS CA C 56.8 0.2 1 196 28 28 LYS CB C 32.8 0.2 1 197 28 28 LYS CG C 24.8 0.2 1 198 28 28 LYS CD C 29.0 0.2 1 199 28 28 LYS CE C 42.1 0.2 1 200 28 28 LYS N N 120.3 0.2 1 201 29 29 TRP H H 8.08 0.02 1 202 29 29 TRP HD1 H 7.13 0.02 1 203 29 29 TRP HE1 H 10.1 0.02 1 204 29 29 TRP C C 176.2 0.2 1 205 29 29 TRP CA C 58.5 0.2 1 206 29 29 TRP CB C 29.5 0.2 1 207 29 29 TRP N N 121.1 0.2 1 208 29 29 TRP NE1 N 129.3 0.2 1 209 30 30 TYR H H 7.65 0.02 1 210 30 30 TYR HA H 4.27 0.02 1 211 30 30 TYR HB2 H 2.82 0.02 2 212 30 30 TYR HB3 H 2.82 0.02 2 213 30 30 TYR C C 175.8 0.2 1 214 30 30 TYR CA C 58.5 0.2 1 215 30 30 TYR CB C 38.5 0.2 1 216 30 30 TYR N N 120.4 0.2 1 217 31 31 GLN H H 8.01 0.02 1 218 31 31 GLN HA H 4.09 0.02 1 219 31 31 GLN HE21 H 7.47 0.02 2 220 31 31 GLN HE22 H 6.85 0.02 2 221 31 31 GLN C C 176.0 0.2 1 222 31 31 GLN CA C 56.7 0.2 1 223 31 31 GLN CB C 29.3 0.2 1 224 31 31 GLN CG C 34.0 0.2 1 225 31 31 GLN N N 120.1 0.2 1 226 31 31 GLN NE2 N 111.7 0.2 1 227 32 32 SER H H 8.01 0.02 1 228 32 32 SER HA H 4.35 0.02 1 229 32 32 SER HB2 H 3.87 0.02 2 230 32 32 SER HB3 H 3.87 0.02 2 231 32 32 SER C C 174.1 0.2 1 232 32 32 SER CA C 58.9 0.2 1 233 32 32 SER CB C 63.6 0.2 1 234 32 32 SER N N 115.1 0.2 1 235 33 33 MET H H 8.04 0.02 1 236 33 33 MET HA H 4.54 0.02 1 237 33 33 MET C C 176.1 0.2 1 238 33 33 MET CA C 58.1 0.2 1 239 33 33 MET N N 121.1 0.2 1 240 34 34 ILE H H 7.87 0.02 1 241 34 34 ILE HA H 4.10 0.02 1 242 34 34 ILE HB H 2.23 0.02 1 243 34 34 ILE HG2 H 1.39 0.02 1 244 34 34 ILE HD1 H 1.36 0.02 1 245 34 34 ILE C C 175.9 0.2 1 246 34 34 ILE CA C 61.4 0.2 1 247 34 34 ILE CB C 38.3 0.2 1 248 34 34 ILE CG1 C 27.1 0.2 1 249 34 34 ILE CG2 C 17.5 0.2 1 250 34 34 ILE CD1 C 12.3 0.2 1 251 34 34 ILE N N 120.4 0.2 1 252 35 35 ARG HA H 4.30 0.02 1 253 35 35 ARG HD2 H 3.35 0.02 2 254 35 35 ARG HD3 H 3.35 0.02 2 255 35 35 ARG C C 175.5 0.2 1 256 35 35 ARG CA C 55.9 0.2 1 257 35 35 ARG CB C 30.6 0.2 1 258 35 35 ARG CG C 27.1 0.2 1 259 35 35 ARG CD C 43.3 0.2 1 260 36 36 GLN H H 8.18 0.02 1 261 36 36 GLN HA H 4.56 0.02 1 262 36 36 GLN HE21 H 7.44 0.02 2 263 36 36 GLN HE22 H 6.86 0.02 2 264 36 36 GLN N N 122.2 0.2 1 265 36 36 GLN NE2 N 112.1 0.2 1 266 37 37 PRO HD2 H 3.65 0.02 2 267 37 37 PRO HD3 H 3.54 0.02 2 268 37 37 PRO C C 175.9 0.2 1 269 37 37 PRO CA C 63.3 0.2 1 270 37 37 PRO CB C 31.9 0.2 1 271 37 37 PRO CG C 27.2 0.2 1 272 37 37 PRO CD C 50.4 0.2 1 273 38 38 TYR H H 7.89 0.2 1 274 38 38 TYR HB2 H 3.01 0.02 2 275 38 38 TYR HB3 H 2.81 0.02 2 276 38 38 TYR CA C 55.5 0.2 1 277 38 38 TYR CB C 38.2 0.2 1 278 38 38 TYR N N 120.1 0.2 1 279 39 39 PRO CA C 63.4 0.2 1 280 39 39 PRO CB C 31.9 0.2 1 281 39 39 PRO CG C 27.3 0.2 1 282 39 39 PRO CD C 50.5 0.2 1 283 40 40 SER H H 8.16 0.2 1 284 40 40 SER C C 174.4 0.2 1 285 40 40 SER CA C 59.0 0.2 1 286 40 40 SER CB C 63.9 0.2 1 287 40 40 SER N N 115.3 0.2 1 288 41 41 TYR H H 8.08 0.02 1 289 41 41 TYR C C 176.0 0.2 1 290 41 41 TYR CA C 58.0 0.2 1 291 41 41 TYR CB C 38.8 0.2 1 292 41 41 TYR N N 108.1 0.2 1 293 42 42 GLY H H 8.23 0.2 1 294 42 42 GLY HA2 H 3.89 0.02 2 295 42 42 GLY HA3 H 3.78 0.02 2 296 42 42 GLY C C 173.3 0.2 1 297 42 42 GLY CA C 45.2 0.2 1 298 42 42 GLY N N 110.2 0.2 1 299 43 43 TYR H H 7.92 0.02 1 300 43 43 TYR HA H 4.52 0.02 1 301 43 43 TYR HB2 H 2.94 0.02 2 302 43 43 TYR HB3 H 2.94 0.02 2 303 43 43 TYR C C 175.0 0.2 1 304 43 43 TYR CA C 57.8 0.2 1 305 43 43 TYR CB C 39.0 0.2 1 306 43 43 TYR N N 119.8 0.2 1 307 44 44 GLU H H 8.00 0.02 1 308 44 44 GLU HA H 4.35 0.02 1 309 44 44 GLU C C 176.8 0.2 1 310 44 44 GLU CA C 53.0 0.2 1 311 44 44 GLU CB C 28.9 0.2 1 312 44 44 GLU N N 123.8 0.2 1 313 45 45 PRO CA C 62.9 0.2 1 314 45 45 PRO CB C 31.9 0.2 1 315 45 45 PRO CG C 27.2 0.2 1 316 45 45 PRO CD C 50.4 0.2 1 317 46 46 MET H H 8.42 0.02 1 318 46 46 MET HA H 4.32 0.02 1 319 46 46 MET C C 176.7 0.2 1 320 46 46 MET CA C 56.2 0.2 1 321 46 46 MET CB C 32.1 0.2 1 322 46 46 MET N N 120.6 0.2 1 323 47 47 GLY H H 8.36 0.02 1 324 47 47 GLY HA2 H 3.88 0.02 2 325 47 47 GLY HA3 H 3.88 0.02 2 326 47 47 GLY C C 174.2 0.2 1 327 47 47 GLY CA C 45.2 0.2 1 328 47 47 GLY N N 110.3 0.2 1 329 48 48 GLY H H 8.01 0.02 1 330 48 48 GLY HA2 H 3.97 0.02 2 331 48 48 GLY HA3 H 3.79 0.02 2 332 48 48 GLY CA C 45.1 0.2 1 333 48 48 GLY N N 108.1 0.2 1 334 49 49 TRP H H 7.86 0.02 1 335 49 49 TRP HD1 H 7.22 0.02 1 336 49 49 TRP HE1 H 10.05 0.02 1 337 49 49 TRP CA C 56.8 0.2 1 338 49 49 TRP CB C 29.5 0.2 1 339 49 49 TRP N N 120.7 0.2 1 340 49 49 TRP NE1 N 128.9 0.2 1 stop_ save_