data_6282 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the turtle prion protein fragments tPrP(121-225) ; _BMRB_accession_number 6282 _BMRB_flat_file_name bmr6282.str _Entry_type original _Submission_date 2004-08-02 _Accession_date 2004-08-02 _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 Calzolai Luigi . . 2 Lysek Dominikus . . 3 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 629 "13C chemical shifts" 302 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-18 original author . stop_ _Original_release_date 2004-10-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letters to the Editor: NMR assignment of the turtle prion protein fragments tPrP(121-225) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15459548 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lysek Dominikus A. . 2 Calzolai Luigi . . 3 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 97 _Page_last 97 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_tPrP _Saveframe_category molecular_system _Mol_system_name 'turtle PrP monomer' _Abbreviation_common tPrP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tPrP monomer' $tPrP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tPrP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'prion protein' _Abbreviation_common prp _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GSVVGGLGGYALGSAMSGMR MNFDRPEERQWWNENSNRYP NQVYYKEYNDRSVPEGRFVR DCVNITVTEYKIDPNENQNV TQVEVRVMKQVIQEMCMQQY QQYQLASG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 119 GLY 2 120 SER 3 121 VAL 4 122 VAL 5 123 GLY 6 124 GLY 7 125 LEU 8 126 GLY 9 127 GLY 10 128 TYR 11 129 ALA 12 130 LEU 13 131 GLY 14 132 SER 15 133 ALA 16 134 MET 17 135 SER 18 136 GLY 19 137 MET 20 138 ARG 21 139 MET 22 140 ASN 23 141 PHE 24 142 ASP 25 143 ARG 26 144 PRO 27 145 GLU 28 146 GLU 29 147 ARG 30 148 GLN 31 149 TRP 32 150 TRP 33 151 ASN 34 152 GLU 35 153 ASN 36 154 SER 37 155 ASN 38 156 ARG 39 157 TYR 40 158 PRO 41 159 ASN 42 160 GLN 43 161 VAL 44 162 TYR 45 163 TYR 46 164 LYS 47 165 GLU 48 166 TYR 49 167 ASN 50 168 ASP 51 169 ARG 52 170 SER 53 171 VAL 54 172 PRO 55 173 GLU 56 174 GLY 57 175 ARG 58 176 PHE 59 177 VAL 60 178 ARG 61 179 ASP 62 180 CYS 63 181 VAL 64 182 ASN 65 183 ILE 66 184 THR 67 185 VAL 68 186 THR 69 187 GLU 70 188 TYR 71 189 LYS 72 190 ILE 73 191 ASP 74 192 PRO 75 193 ASN 76 194 GLU 77 195 ASN 78 196 GLN 79 197 ASN 80 198 VAL 81 199 THR 82 200 GLN 83 201 VAL 84 202 GLU 85 203 VAL 86 204 ARG 87 205 VAL 88 206 MET 89 207 LYS 90 208 GLN 91 209 VAL 92 210 ILE 93 211 GLN 94 212 GLU 95 213 MET 96 214 CYS 97 215 MET 98 216 GLN 99 217 GLN 100 218 TYR 101 219 GLN 102 220 GLN 103 221 TYR 104 222 GLN 105 223 LEU 106 224 ALA 107 225 SER 108 226 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 PDB 1U5L "Solution Structure Of The Turtle Prion Protein Fragment (121-226)" 100.00 108 100.00 100.00 1.99e-72 EMBL CAB81568 "prion protein [Trachemys scripta]" 100.00 270 97.22 99.07 5.41e-69 REF XP_005285242 "PREDICTED: major prion protein homolog [Chrysemys picta bellii]" 100.00 270 97.22 99.07 1.97e-69 REF XP_005285243 "PREDICTED: major prion protein homolog [Chrysemys picta bellii]" 100.00 270 97.22 99.07 1.97e-69 REF XP_005285244 "PREDICTED: major prion protein homolog [Chrysemys picta bellii]" 100.00 270 97.22 99.07 1.97e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tPrP 'red-eared slider turtle' 34903 Eukaryota Metazoa Trachemys scripta 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 $tPrP '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 $tPrP 0.7 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.2 0.1 n/a temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'tPrP monomer' _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 GLY N N 121.6 0.1 1 2 . 1 GLY H H 8.24 0.01 1 3 . 1 GLY CA C 43.0 0.1 1 4 . 1 GLY HA2 H 3.76 0.01 1 5 . 1 GLY HA3 H 3.76 0.01 1 6 . 2 SER N N 115.3 0.1 1 7 . 2 SER H H 8.54 0.01 1 8 . 2 SER CA C 57.7 0.1 1 9 . 2 SER HA H 4.44 0.01 1 10 . 2 SER CB C 63.7 0.1 1 11 . 2 SER HB2 H 3.73 0.01 1 12 . 2 SER HB3 H 3.73 0.01 1 13 . 3 VAL CA C 61.9 0.1 1 14 . 3 VAL HA H 4.06 0.01 1 15 . 3 VAL CB C 32.1 0.1 1 16 . 3 VAL HB H 1.91 0.01 1 17 . 3 VAL HG1 H 0.77 0.01 2 18 . 3 VAL CG1 C 20.9 0.1 1 19 . 4 VAL N N 124.5 0.1 1 20 . 4 VAL H H 8.23 0.01 1 21 . 4 VAL CA C 62.1 0.1 1 22 . 4 VAL HA H 3.96 0.01 1 23 . 4 VAL CB C 32.3 0.1 1 24 . 4 VAL HB H 1.90 0.01 1 25 . 4 VAL HG1 H 0.78 0.01 2 26 . 4 VAL CG1 C 20.4 0.1 1 27 . 5 GLY N N 113.2 0.1 1 28 . 5 GLY H H 8.43 0.01 1 29 . 5 GLY CA C 45.1 0.1 1 30 . 5 GLY HA2 H 3.82 0.01 1 31 . 5 GLY HA3 H 3.82 0.01 1 32 . 6 GLY N N 108.4 0.1 1 33 . 6 GLY H H 8.13 0.01 1 34 . 6 GLY CA C 44.9 0.1 1 35 . 6 GLY HA2 H 3.81 0.01 1 36 . 6 GLY HA3 H 3.81 0.01 1 37 . 7 LEU N N 121.7 0.1 1 38 . 7 LEU H H 8.14 0.01 1 39 . 7 LEU CA C 54.4 0.1 1 40 . 7 LEU HA H 4.21 0.01 1 41 . 7 LEU CB C 42.1 0.1 1 42 . 7 LEU HB2 H 1.41 0.01 1 43 . 7 LEU HB3 H 1.41 0.01 1 44 . 7 LEU HG H 1.56 0.01 1 45 . 7 LEU HD1 H 0.70 0.01 2 46 . 7 LEU HD2 H 0.60 0.01 2 47 . 7 LEU CD1 C 23.0 0.1 1 48 . 7 LEU CD2 C 24.4 0.1 1 49 . 8 GLY N N 109.7 0.1 1 50 . 8 GLY H H 8.32 0.01 1 51 . 8 GLY CA C 45.6 0.1 1 52 . 8 GLY HA2 H 3.68 0.01 1 53 . 8 GLY HA3 H 3.68 0.01 1 54 . 9 GLY N N 109.3 0.1 1 55 . 9 GLY H H 8.20 0.01 1 56 . 9 GLY CA C 44.9 0.1 1 57 . 9 GLY HA2 H 3.67 0.01 2 58 . 9 GLY HA3 H 3.59 0.01 2 59 . 10 TYR N N 117.8 0.1 1 60 . 10 TYR H H 7.60 0.01 1 61 . 10 TYR CA C 55.9 0.1 1 62 . 10 TYR HA H 4.80 0.01 1 63 . 10 TYR CB C 40.9 0.1 1 64 . 10 TYR HB2 H 2.54 0.01 2 65 . 10 TYR HB3 H 2.65 0.01 2 66 . 10 TYR HD1 H 6.56 0.01 1 67 . 10 TYR HD2 H 6.56 0.01 1 68 . 10 TYR HE1 H 6.40 0.01 1 69 . 10 TYR HE2 H 6.40 0.01 1 70 . 11 ALA N N 123.7 0.1 1 71 . 11 ALA H H 8.70 0.01 1 72 . 11 ALA CA C 50.0 0.1 1 73 . 11 ALA HA H 4.32 0.01 1 74 . 11 ALA HB H 0.56 0.01 1 75 . 11 ALA CB C 20.7 0.1 1 76 . 12 LEU N N 120.1 0.1 1 77 . 12 LEU H H 7.88 0.01 1 78 . 12 LEU CA C 53.3 0.1 1 79 . 12 LEU HA H 4.16 0.01 1 80 . 12 LEU CB C 43.2 0.1 1 81 . 12 LEU HB2 H 1.45 0.01 2 82 . 12 LEU HB3 H 0.93 0.01 2 83 . 12 LEU CG C 25.5 0.1 1 84 . 12 LEU HG H 1.34 0.01 1 85 . 12 LEU HD1 H -0.02 0.01 2 86 . 12 LEU HD2 H 0.48 0.01 2 87 . 12 LEU CD1 C 21.6 0.1 1 88 . 12 LEU CD2 C 25.3 0.1 1 89 . 13 GLY N N 114.1 0.1 1 90 . 13 GLY H H 9.13 0.01 1 91 . 13 GLY CA C 43.9 0.1 1 92 . 13 GLY HA2 H 4.34 0.01 2 93 . 13 GLY HA3 H 3.99 0.01 2 94 . 14 SER N N 113.4 0.1 1 95 . 14 SER H H 8.10 0.01 1 96 . 14 SER CA C 57.7 0.1 1 97 . 14 SER HA H 4.36 0.01 1 98 . 14 SER CB C 63.7 0.1 1 99 . 14 SER HB2 H 3.88 0.01 2 100 . 14 SER HB3 H 3.80 0.01 2 101 . 15 ALA N N 123.9 0.1 1 102 . 15 ALA H H 8.54 0.01 1 103 . 15 ALA CA C 52.6 0.1 1 104 . 15 ALA HA H 4.19 0.01 1 105 . 15 ALA HB H 1.22 0.01 1 106 . 15 ALA CB C 18.1 0.1 1 107 . 16 MET N N 123.4 0.1 1 108 . 16 MET H H 8.69 0.01 1 109 . 16 MET CA C 54.2 0.1 1 110 . 16 MET HA H 4.65 0.01 1 111 . 16 MET CB C 33.0 0.1 1 112 . 16 MET HB2 H 1.97 0.01 2 113 . 16 MET HB3 H 1.93 0.01 2 114 . 16 MET CG C 32.1 0.1 1 115 . 16 MET HG2 H 2.60 0.01 1 116 . 16 MET HG3 H 2.60 0.01 1 117 . 16 MET HE H 2.01 0.01 1 118 . 16 MET CE C 17.9 0.1 1 119 . 17 SER N N 116.4 0.1 1 120 . 17 SER H H 8.18 0.01 1 121 . 17 SER CA C 57.9 0.1 1 122 . 17 SER HA H 4.43 0.01 1 123 . 17 SER CB C 63.3 0.1 1 124 . 17 SER HB2 H 3.72 0.01 1 125 . 17 SER HB3 H 3.72 0.01 1 126 . 18 GLY N N 110.6 0.1 1 127 . 18 GLY H H 8.68 0.01 1 128 . 18 GLY CA C 45.6 0.1 1 129 . 18 GLY HA2 H 3.81 0.01 1 130 . 18 GLY HA3 H 3.81 0.01 1 131 . 19 MET N N 119.5 0.1 1 132 . 19 MET H H 8.04 0.01 1 133 . 19 MET CA C 55.8 0.1 1 134 . 19 MET HA H 4.21 0.01 1 135 . 19 MET CB C 32.5 0.1 1 136 . 19 MET HB2 H 2.37 0.01 2 137 . 19 MET HB3 H 1.92 0.01 2 138 . 19 MET CG C 31.9 0.1 1 139 . 19 MET HG2 H 2.37 0.01 2 140 . 19 MET HG3 H 1.93 0.01 2 141 . 19 MET HE H 1.94 0.01 1 142 . 19 MET CE C 17.4 0.1 1 143 . 20 ARG N N 124.7 0.1 1 144 . 20 ARG H H 8.58 0.01 1 145 . 20 ARG CA C 55.1 0.1 1 146 . 20 ARG HA H 4.38 0.01 1 147 . 20 ARG CB C 30.0 0.1 1 148 . 20 ARG HB2 H 1.64 0.01 1 149 . 20 ARG HB3 H 1.64 0.01 1 150 . 20 ARG CG C 27.0 0.1 1 151 . 20 ARG HG2 H 1.43 0.01 1 152 . 20 ARG HG3 H 1.43 0.01 1 153 . 20 ARG CD C 43.2 0.1 1 154 . 20 ARG HD2 H 3.09 0.01 1 155 . 20 ARG HD3 H 3.09 0.01 1 156 . 21 MET N N 122.4 0.1 1 157 . 21 MET H H 8.31 0.01 1 158 . 21 MET CA C 53.0 0.1 1 159 . 21 MET HA H 4.28 0.01 1 160 . 21 MET CB C 32.9 0.1 1 161 . 21 MET HB2 H 1.94 0.01 2 162 . 21 MET HB3 H 1.80 0.01 2 163 . 21 MET CG C 32.9 0.1 1 164 . 21 MET HG2 H 1.38 0.01 2 165 . 21 MET HG3 H 0.86 0.01 2 166 . 21 MET HE H 1.49 0.01 1 167 . 21 MET CE C 16.5 0.1 1 168 . 22 ASN N N 120.3 0.1 1 169 . 22 ASN H H 8.10 0.01 1 170 . 22 ASN CA C 51.9 0.1 1 171 . 22 ASN HA H 4.67 0.01 1 172 . 22 ASN CB C 40.0 0.1 1 173 . 22 ASN HB2 H 2.46 0.01 2 174 . 22 ASN HB3 H 2.29 0.01 2 175 . 22 ASN ND2 N 113.4 0.1 1 176 . 22 ASN HD21 H 7.41 0.01 2 177 . 22 ASN HD22 H 6.65 0.01 2 178 . 23 PHE N N 119.7 0.1 1 179 . 23 PHE H H 8.18 0.01 1 180 . 23 PHE CA C 57.0 0.1 1 181 . 23 PHE HA H 4.66 0.01 1 182 . 23 PHE CB C 41.4 0.1 1 183 . 23 PHE HB2 H 2.43 0.01 2 184 . 23 PHE HB3 H 3.41 0.01 2 185 . 23 PHE HD1 H 7.09 0.01 1 186 . 23 PHE HD2 H 7.09 0.01 1 187 . 23 PHE HE1 H 6.81 0.01 1 188 . 23 PHE HE2 H 6.81 0.01 1 189 . 23 PHE HZ H 6.26 0.01 1 190 . 24 ASP N N 121.2 0.1 1 191 . 24 ASP H H 8.73 0.01 1 192 . 24 ASP CA C 54.9 0.1 1 193 . 24 ASP HA H 4.44 0.01 1 194 . 24 ASP CB C 40.9 0.1 1 195 . 24 ASP HB2 H 2.65 0.01 2 196 . 24 ASP HB3 H 2.51 0.01 2 197 . 25 ARG N N 118.0 0.1 1 198 . 25 ARG H H 7.99 0.01 1 199 . 25 ARG CA C 52.8 0.1 1 200 . 25 ARG HA H 4.79 0.01 1 201 . 25 ARG CB C 30.7 0.1 1 202 . 25 ARG HB2 H 2.06 0.01 2 203 . 25 ARG HB3 H 1.38 0.01 2 204 . 25 ARG CG C 26.7 0.1 1 205 . 25 ARG HG2 H 1.64 0.01 2 206 . 25 ARG HG3 H 1.54 0.01 2 207 . 25 ARG CD C 42.7 0.1 1 208 . 25 ARG HD2 H 3.08 0.01 1 209 . 25 ARG HD3 H 3.08 0.01 1 210 . 26 PRO CD C 50.5 0.1 1 211 . 26 PRO CA C 65.1 0.1 1 212 . 26 PRO HA H 4.10 0.01 1 213 . 26 PRO CB C 31.6 0.1 1 214 . 26 PRO HB2 H 2.31 0.01 2 215 . 26 PRO HB3 H 1.98 0.01 2 216 . 26 PRO CG C 27.2 0.1 1 217 . 26 PRO HG2 H 2.13 0.01 2 218 . 26 PRO HG3 H 2.02 0.01 2 219 . 26 PRO HD2 H 3.92 0.01 2 220 . 26 PRO HD3 H 3.80 0.01 2 221 . 27 GLU N N 118.2 0.1 1 222 . 27 GLU H H 9.93 0.01 1 223 . 27 GLU CA C 58.6 0.1 1 224 . 27 GLU HA H 4.18 0.01 1 225 . 27 GLU CB C 26.9 0.1 1 226 . 27 GLU HB2 H 2.03 0.01 2 227 . 27 GLU HB3 H 1.90 0.01 2 228 . 27 GLU CG C 35.3 0.1 1 229 . 27 GLU HG2 H 2.35 0.01 2 230 . 27 GLU HG3 H 2.10 0.01 2 231 . 28 GLU N N 121.2 0.1 1 232 . 28 GLU H H 7.01 0.01 1 233 . 28 GLU CA C 58.1 0.1 1 234 . 28 GLU HA H 3.56 0.01 1 235 . 28 GLU CB C 36.6 0.1 1 236 . 28 GLU HB2 H 2.05 0.01 2 237 . 28 GLU HB3 H 1.87 0.01 2 238 . 28 GLU HG2 H 2.13 0.01 1 239 . 28 GLU HG3 H 2.13 0.01 1 240 . 29 ARG N N 118.2 0.1 1 241 . 29 ARG H H 7.19 0.01 1 242 . 29 ARG CA C 58.8 0.1 1 243 . 29 ARG HA H 3.79 0.01 1 244 . 29 ARG CB C 30.0 0.1 1 245 . 29 ARG HB2 H 1.91 0.01 1 246 . 29 ARG HB3 H 1.91 0.01 1 247 . 29 ARG CG C 27.3 0.1 1 248 . 29 ARG HG2 H 1.73 0.01 1 249 . 29 ARG HG3 H 1.73 0.01 1 250 . 29 ARG CD C 43.2 0.1 1 251 . 29 ARG HD2 H 3.39 0.01 2 252 . 29 ARG HD3 H 3.24 0.01 2 253 . 30 GLN N N 116.6 0.1 1 254 . 30 GLN H H 8.14 0.01 1 255 . 30 GLN CA C 58.1 0.1 1 256 . 30 GLN HA H 3.95 0.01 1 257 . 30 GLN CB C 27.9 0.1 1 258 . 30 GLN HB2 H 2.03 0.01 2 259 . 30 GLN HB3 H 1.91 0.01 2 260 . 30 GLN CG C 32.9 0.1 1 261 . 30 GLN HG2 H 2.28 0.01 1 262 . 30 GLN HG3 H 2.28 0.01 1 263 . 31 TRP N N 118.6 0.1 1 264 . 31 TRP H H 7.55 0.01 1 265 . 31 TRP CA C 62.6 0.1 1 266 . 31 TRP HA H 3.83 0.01 1 267 . 31 TRP CB C 29.4 0.1 1 268 . 31 TRP HB2 H 3.20 0.01 1 269 . 31 TRP HB3 H 3.20 0.01 1 270 . 31 TRP NE1 N 130.5 0.1 1 271 . 31 TRP HD1 H 7.19 0.01 1 272 . 31 TRP HE3 H 7.36 0.01 1 273 . 31 TRP HE1 H 10.31 0.01 1 274 . 31 TRP HZ3 H 7.25 0.01 1 275 . 31 TRP HZ2 H 7.49 0.01 1 276 . 31 TRP HH2 H 7.33 0.01 1 277 . 32 TRP N N 119.7 0.1 1 278 . 32 TRP H H 8.57 0.01 1 279 . 32 TRP CA C 59.4 0.1 1 280 . 32 TRP HA H 4.37 0.01 1 281 . 32 TRP CB C 30.5 0.1 1 282 . 32 TRP HB2 H 3.21 0.01 2 283 . 32 TRP HB3 H 3.13 0.01 2 284 . 32 TRP NE1 N 127.4 0.1 1 285 . 32 TRP HD1 H 7.34 0.01 1 286 . 32 TRP HE3 H 7.59 0.01 1 287 . 32 TRP HE1 H 10.15 0.01 1 288 . 32 TRP HZ3 H 7.29 0.01 1 289 . 32 TRP HZ2 H 7.48 0.01 1 290 . 32 TRP HH2 H 7.32 0.01 1 291 . 33 ASN N N 114.9 0.1 1 292 . 33 ASN H H 8.06 0.01 1 293 . 33 ASN CA C 55.4 0.1 1 294 . 33 ASN HA H 4.11 0.01 1 295 . 33 ASN CB C 37.7 0.1 1 296 . 33 ASN HB2 H 2.83 0.01 2 297 . 33 ASN HB3 H 2.68 0.01 2 298 . 33 ASN ND2 N 113.8 0.1 1 299 . 33 ASN HD21 H 7.59 0.01 2 300 . 33 ASN HD22 H 6.95 0.01 2 301 . 34 GLU N N 114.9 0.1 1 302 . 34 GLU H H 7.13 0.01 1 303 . 34 GLU CA C 56.3 0.1 1 304 . 34 GLU HA H 4.01 0.01 1 305 . 34 GLU CB C 29.7 0.1 1 306 . 34 GLU HB2 H 1.73 0.01 2 307 . 34 GLU HB3 H 1.63 0.01 2 308 . 34 GLU CG C 34.5 0.1 1 309 . 34 GLU HG2 H 2.30 0.01 2 310 . 34 GLU HG3 H 2.14 0.01 2 311 . 35 ASN N N 115.3 0.1 1 312 . 35 ASN H H 7.26 0.01 1 313 . 35 ASN CA C 53.3 0.1 1 314 . 35 ASN HA H 4.50 0.01 1 315 . 35 ASN CB C 39.1 0.1 1 316 . 35 ASN HB2 H 1.73 0.01 2 317 . 35 ASN HB3 H 0.32 0.01 2 318 . 35 ASN ND2 N 116.3 0.1 1 319 . 35 ASN HD21 H 6.54 0.01 2 320 . 35 ASN HD22 H 5.58 0.01 2 321 . 36 SER N N 115.9 0.1 1 322 . 36 SER H H 7.18 0.01 1 323 . 36 SER CA C 60.3 0.1 1 324 . 36 SER HA H 4.70 0.01 1 325 . 37 ASN N N 117.4 0.1 1 326 . 37 ASN H H 7.84 0.01 1 327 . 37 ASN CA C 52.3 0.1 1 328 . 37 ASN HA H 4.75 0.01 1 329 . 37 ASN CB C 37.9 0.1 1 330 . 37 ASN HB2 H 2.60 0.01 2 331 . 37 ASN HB3 H 2.46 0.01 2 332 . 37 ASN ND2 N 112.4 0.1 1 333 . 37 ASN HD21 H 7.30 0.01 2 334 . 37 ASN HD22 H 6.62 0.01 2 335 . 38 ARG N N 121.2 0.1 1 336 . 38 ARG H H 7.50 0.01 1 337 . 38 ARG CA C 58.1 0.1 1 338 . 38 ARG HA H 3.63 0.01 1 339 . 38 ARG CB C 31.0 0.1 1 340 . 38 ARG HB2 H 1.59 0.01 1 341 . 38 ARG HB3 H 1.59 0.01 1 342 . 38 ARG CG C 26.8 0.1 1 343 . 38 ARG HG2 H 1.22 0.01 2 344 . 38 ARG HG3 H 0.81 0.01 2 345 . 38 ARG CD C 43.2 0.1 1 346 . 38 ARG HD2 H 3.02 0.01 1 347 . 38 ARG HD3 H 3.02 0.01 1 348 . 38 ARG NE N 84.9 0.1 1 349 . 38 ARG HE H 7.02 0.01 1 350 . 39 TYR N N 116.3 0.1 1 351 . 39 TYR H H 8.23 0.01 1 352 . 39 TYR CA C 55.4 0.1 1 353 . 39 TYR HA H 4.61 0.01 1 354 . 39 TYR CB C 38.5 0.1 1 355 . 39 TYR HB2 H 2.61 0.01 1 356 . 39 TYR HB3 H 2.61 0.01 1 357 . 39 TYR HD1 H 7.21 0.01 1 358 . 39 TYR HD2 H 7.21 0.01 1 359 . 39 TYR HE1 H 7.00 0.01 1 360 . 39 TYR HE2 H 7.00 0.01 1 361 . 40 PRO CD C 50.0 0.1 1 362 . 40 PRO CA C 62.8 0.1 1 363 . 40 PRO HA H 4.24 0.01 1 364 . 40 PRO CB C 32.1 0.1 1 365 . 40 PRO HB2 H 2.29 0.01 2 366 . 40 PRO HB3 H 1.91 0.01 2 367 . 40 PRO CG C 27.6 0.1 1 368 . 40 PRO HG2 H 1.78 0.01 2 369 . 40 PRO HG3 H 1.75 0.01 2 370 . 40 PRO HD2 H 3.62 0.01 2 371 . 40 PRO HD3 H 2.69 0.01 2 372 . 41 ASN N N 120.5 0.1 1 373 . 41 ASN H H 8.38 0.01 1 374 . 41 ASN CA C 51.6 0.1 1 375 . 41 ASN HA H 4.76 0.01 1 376 . 41 ASN CB C 36.3 0.1 1 377 . 41 ASN HB2 H 2.97 0.01 2 378 . 41 ASN HB3 H 2.76 0.01 2 379 . 41 ASN ND2 N 110.3 0.1 1 380 . 41 ASN HD21 H 7.28 0.01 2 381 . 41 ASN HD22 H 6.83 0.01 2 382 . 42 GLN N N 113.9 0.1 1 383 . 42 GLN H H 7.35 0.01 1 384 . 42 GLN CA C 54.2 0.1 1 385 . 42 GLN HA H 4.61 0.01 1 386 . 42 GLN CB C 34.0 0.1 1 387 . 42 GLN HB2 H 1.84 0.01 2 388 . 42 GLN HB3 H 1.49 0.01 2 389 . 42 GLN CG C 33.9 0.1 1 390 . 42 GLN HG2 H 1.96 0.01 2 391 . 42 GLN HG3 H 1.88 0.01 2 392 . 42 GLN NE2 N 112.0 0.1 1 393 . 42 GLN HE21 H 7.66 0.01 2 394 . 42 GLN HE22 H 6.84 0.01 2 395 . 43 VAL N N 115.7 0.1 1 396 . 43 VAL H H 8.95 0.01 1 397 . 43 VAL CA C 58.8 0.1 1 398 . 43 VAL HA H 4.62 0.01 1 399 . 43 VAL CB C 33.5 0.1 1 400 . 43 VAL HB H 2.49 0.01 1 401 . 43 VAL HG1 H 1.07 0.01 2 402 . 43 VAL HG2 H 0.71 0.01 2 403 . 43 VAL CG1 C 24.2 0.1 1 404 . 43 VAL CG2 C 17.6 0.1 1 405 . 44 TYR N N 119.3 0.1 1 406 . 44 TYR H H 8.15 0.01 1 407 . 44 TYR CA C 56.3 0.1 1 408 . 44 TYR HA H 5.15 0.01 1 409 . 44 TYR CB C 41.8 0.1 1 410 . 44 TYR HB2 H 2.37 0.01 2 411 . 44 TYR HB3 H 2.24 0.01 2 412 . 44 TYR HD1 H 6.51 0.01 1 413 . 44 TYR HD2 H 6.51 0.01 1 414 . 44 TYR HE1 H 6.50 0.01 1 415 . 44 TYR HE2 H 6.50 0.01 1 416 . 45 TYR N N 110.9 0.1 1 417 . 45 TYR H H 8.44 0.01 1 418 . 45 TYR CA C 54.4 0.1 1 419 . 45 TYR HA H 4.44 0.01 1 420 . 45 TYR CB C 40.7 0.1 1 421 . 45 TYR HB2 H 2.50 0.01 2 422 . 45 TYR HB3 H 2.21 0.01 2 423 . 45 TYR HD1 H 6.76 0.01 1 424 . 45 TYR HD2 H 6.76 0.01 1 425 . 45 TYR HE1 H 6.45 0.01 1 426 . 45 TYR HE2 H 6.45 0.01 1 427 . 46 LYS N N 121.1 0.1 1 428 . 46 LYS H H 7.78 0.01 1 429 . 46 LYS CA C 55.3 0.1 1 430 . 46 LYS HA H 3.69 0.01 1 431 . 46 LYS CB C 33.0 0.1 1 432 . 46 LYS HB2 H 0.94 0.01 2 433 . 46 LYS HB3 H 0.79 0.01 2 434 . 46 LYS CG C 25.1 0.1 1 435 . 46 LYS HG2 H 0.49 0.01 2 436 . 46 LYS HG3 H 0.31 0.01 2 437 . 46 LYS CD C 28.9 0.1 1 438 . 46 LYS HD2 H 1.16 0.01 1 439 . 46 LYS HD3 H 1.16 0.01 1 440 . 46 LYS CE C 41.8 0.1 1 441 . 46 LYS HE2 H 2.60 0.01 2 442 . 46 LYS HE3 H 2.53 0.01 2 443 . 47 GLU N N 118.9 0.1 1 444 . 47 GLU H H 7.30 0.01 1 445 . 47 GLU CA C 54.0 0.1 1 446 . 47 GLU HA H 4.37 0.01 1 447 . 47 GLU CB C 27.4 0.1 1 448 . 47 GLU HB2 H 1.79 0.01 2 449 . 47 GLU HB3 H 1.53 0.01 2 450 . 47 GLU CG C 33.4 0.1 1 451 . 47 GLU HG2 H 1.97 0.01 1 452 . 47 GLU HG3 H 1.97 0.01 1 453 . 48 TYR N N 122.0 0.1 1 454 . 48 TYR H H 7.78 0.01 1 455 . 48 TYR CA C 58.4 0.1 1 456 . 48 TYR HA H 4.27 0.01 1 457 . 48 TYR CB C 39.8 0.1 1 458 . 48 TYR HB2 H 3.21 0.01 2 459 . 48 TYR HB3 H 2.87 0.01 2 460 . 48 TYR HD1 H 7.10 0.01 1 461 . 48 TYR HD2 H 7.10 0.01 1 462 . 48 TYR HE1 H 6.60 0.01 1 463 . 48 TYR HE2 H 6.60 0.01 1 464 . 49 ASN N N 117.4 0.1 1 465 . 49 ASN H H 8.99 0.01 1 466 . 49 ASN CA C 54.0 0.1 1 467 . 49 ASN HA H 4.43 0.01 1 468 . 49 ASN CB C 37.9 0.1 1 469 . 49 ASN HB2 H 2.83 0.01 2 470 . 49 ASN HB3 H 2.70 0.01 2 471 . 50 ASP N N 115.1 0.1 1 472 . 50 ASP H H 7.42 0.01 1 473 . 50 ASP CA C 53.0 0.1 1 474 . 50 ASP HA H 4.61 0.01 1 475 . 50 ASP CB C 41.1 0.1 1 476 . 50 ASP HB2 H 2.64 0.01 2 477 . 50 ASP HB3 H 2.59 0.01 2 478 . 51 ARG N N 122.2 0.1 1 479 . 51 ARG H H 8.67 0.01 1 480 . 51 ARG CA C 56.7 0.1 1 481 . 51 ARG HA H 4.23 0.01 1 482 . 51 ARG CB C 29.5 0.1 1 483 . 51 ARG HB2 H 1.84 0.01 2 484 . 51 ARG HB3 H 1.62 0.01 2 485 . 51 ARG CG C 26.9 0.1 1 486 . 51 ARG HG2 H 1.48 0.01 1 487 . 51 ARG HG3 H 1.48 0.01 1 488 . 51 ARG CD C 42.7 0.1 1 489 . 51 ARG HD2 H 2.97 0.01 1 490 . 51 ARG HD3 H 2.97 0.01 1 491 . 52 SER N N 114.7 0.1 1 492 . 52 SER H H 8.41 0.01 1 493 . 52 SER CA C 57.4 0.1 1 494 . 52 SER HA H 4.41 0.01 1 495 . 52 SER CB C 62.8 0.1 1 496 . 52 SER HB2 H 3.78 0.01 1 497 . 52 SER HB3 H 3.78 0.01 1 498 . 53 VAL N N 124.3 0.1 1 499 . 53 VAL H H 7.52 0.01 1 500 . 53 VAL CA C 59.1 0.1 1 501 . 53 VAL HA H 4.13 0.01 1 502 . 53 VAL CB C 32.5 0.1 1 503 . 53 VAL HB H 1.79 0.01 1 504 . 53 VAL HG1 H 0.65 0.01 2 505 . 53 VAL HG2 H 0.40 0.01 2 506 . 53 VAL CG1 C 19.5 0.1 1 507 . 53 VAL CG2 C 20.0 0.1 1 508 . 54 PRO CD C 51.2 0.1 1 509 . 54 PRO CA C 62.3 0.1 1 510 . 54 PRO HA H 4.26 0.01 1 511 . 54 PRO CB C 32.3 0.1 1 512 . 54 PRO HB2 H 2.32 0.01 2 513 . 54 PRO HB3 H 1.84 0.01 2 514 . 54 PRO CG C 27.2 0.1 1 515 . 54 PRO HG2 H 1.91 0.01 1 516 . 54 PRO HG3 H 1.91 0.01 1 517 . 54 PRO HD2 H 3.87 0.01 2 518 . 54 PRO HD3 H 3.40 0.01 2 519 . 55 GLU N N 123.0 0.1 1 520 . 55 GLU H H 8.57 0.01 1 521 . 55 GLU CA C 62.2 0.1 1 522 . 55 GLU HA H 4.40 0.01 1 523 . 55 GLU CB C 32.1 0.1 1 524 . 55 GLU HB2 H 2.28 0.01 2 525 . 55 GLU HB3 H 1.85 0.01 2 526 . 55 GLU CG C 33.1 0.1 1 527 . 55 GLU HG2 H 1.92 0.01 1 528 . 55 GLU HG3 H 1.92 0.01 1 529 . 56 GLY N N 103.1 0.1 1 530 . 56 GLY H H 8.64 0.01 1 531 . 56 GLY CA C 46.7 0.1 1 532 . 56 GLY HA2 H 3.47 0.01 2 533 . 56 GLY HA3 H 3.62 0.01 2 534 . 57 ARG N N 121.1 0.1 1 535 . 57 ARG H H 6.70 0.01 1 536 . 57 ARG CA C 58.1 0.1 1 537 . 57 ARG HA H 3.91 0.01 1 538 . 57 ARG CB C 30.4 0.1 1 539 . 57 ARG HB2 H 1.72 0.01 2 540 . 57 ARG HB3 H 1.54 0.01 2 541 . 57 ARG HG2 H 1.41 0.01 1 542 . 57 ARG HG3 H 1.41 0.01 1 543 . 57 ARG HD2 H 3.06 0.01 1 544 . 57 ARG HD3 H 3.06 0.01 1 545 . 58 PHE N N 117.9 0.1 1 546 . 58 PHE H H 7.59 0.01 1 547 . 58 PHE CA C 59.8 0.1 1 548 . 58 PHE HA H 4.44 0.01 1 549 . 58 PHE CB C 40.2 0.1 1 550 . 58 PHE HB2 H 3.06 0.01 2 551 . 58 PHE HB3 H 2.65 0.01 2 552 . 58 PHE HD1 H 6.87 0.01 1 553 . 58 PHE HD2 H 6.87 0.01 1 554 . 58 PHE HE1 H 6.33 0.01 1 555 . 58 PHE HE2 H 6.33 0.01 1 556 . 58 PHE HZ H 6.89 0.01 1 557 . 59 VAL N N 118.2 0.1 1 558 . 59 VAL H H 9.15 0.01 1 559 . 59 VAL CA C 67.5 0.1 1 560 . 59 VAL HA H 3.46 0.01 1 561 . 59 VAL CB C 31.6 0.1 1 562 . 59 VAL HB H 2.08 0.01 1 563 . 59 VAL HG1 H 0.96 0.01 2 564 . 59 VAL HG2 H 0.90 0.01 2 565 . 59 VAL CG1 C 24.4 0.1 1 566 . 59 VAL CG2 C 21.1 0.1 1 567 . 60 ARG N N 119.7 0.1 1 568 . 60 ARG H H 7.71 0.01 1 569 . 60 ARG CA C 59.3 0.1 1 570 . 60 ARG HA H 3.90 0.01 1 571 . 60 ARG CB C 29.5 0.1 1 572 . 60 ARG HB2 H 1.83 0.01 1 573 . 60 ARG HB3 H 1.83 0.01 1 574 . 60 ARG CG C 26.8 0.1 1 575 . 60 ARG HG2 H 1.64 0.01 2 576 . 60 ARG HG3 H 1.48 0.01 2 577 . 60 ARG CD C 43.2 0.1 1 578 . 60 ARG HD2 H 3.10 0.01 1 579 . 60 ARG HD3 H 3.10 0.01 1 580 . 61 ASP N N 117.6 0.1 1 581 . 61 ASP H H 8.04 0.01 1 582 . 61 ASP CA C 56.7 0.1 1 583 . 61 ASP HA H 4.36 0.01 1 584 . 61 ASP CB C 39.3 0.1 1 585 . 61 ASP HB2 H 2.85 0.01 2 586 . 61 ASP HB3 H 2.31 0.01 2 587 . 62 CYS N N 120.9 0.1 1 588 . 62 CYS H H 8.03 0.01 1 589 . 62 CYS CA C 58.1 0.1 1 590 . 62 CYS HA H 4.58 0.01 1 591 . 62 CYS CB C 40.0 0.1 1 592 . 62 CYS HB2 H 3.38 0.01 2 593 . 62 CYS HB3 H 2.87 0.01 2 594 . 63 VAL N N 124.9 0.1 1 595 . 63 VAL H H 9.18 0.01 1 596 . 63 VAL CA C 65.8 0.1 1 597 . 63 VAL HA H 3.51 0.01 1 598 . 63 VAL CB C 31.4 0.1 1 599 . 63 VAL HB H 2.10 0.01 1 600 . 63 VAL HG1 H 0.97 0.01 2 601 . 63 VAL HG2 H 0.82 0.01 2 602 . 63 VAL CG1 C 22.8 0.1 1 603 . 63 VAL CG2 C 20.9 0.1 1 604 . 64 ASN N N 115.5 0.1 1 605 . 64 ASN H H 7.88 0.01 1 606 . 64 ASN CA C 55.8 0.1 1 607 . 64 ASN HA H 4.26 0.01 1 608 . 64 ASN CB C 37.7 0.1 1 609 . 64 ASN HB2 H 2.77 0.01 2 610 . 64 ASN HB3 H 2.67 0.01 2 611 . 64 ASN ND2 N 111.8 0.1 1 612 . 64 ASN HD21 H 7.67 0.01 2 613 . 64 ASN HD22 H 6.68 0.01 2 614 . 65 ILE N N 118.6 0.1 1 615 . 65 ILE H H 8.31 0.01 1 616 . 65 ILE CA C 61.9 0.1 1 617 . 65 ILE HA H 3.74 0.01 1 618 . 65 ILE CB C 37.4 0.1 1 619 . 65 ILE HB H 1.26 0.01 1 620 . 65 ILE HG2 H 0.39 0.01 1 621 . 65 ILE CG2 C 19.1 0.1 1 622 . 65 ILE CG1 C 27.9 0.1 1 623 . 65 ILE HG12 H 0.81 0.01 2 624 . 65 ILE HG13 H 0.02 0.01 2 625 . 65 ILE HD1 H 0.17 0.01 1 626 . 65 ILE CD1 C 13.4 0.1 1 627 . 66 THR N N 120.3 0.1 1 628 . 66 THR H H 8.03 0.01 1 629 . 66 THR CA C 68.6 0.1 1 630 . 66 THR HA H 3.38 0.01 1 631 . 66 THR CB C 67.2 0.1 1 632 . 66 THR HB H 4.18 0.01 1 633 . 66 THR HG2 H 1.04 0.01 1 634 . 66 THR HG1 H 5.68 0.01 1 635 . 66 THR CG2 C 23.0 0.1 1 636 . 67 VAL N N 119.5 0.1 1 637 . 67 VAL H H 8.56 0.01 1 638 . 67 VAL CA C 67.0 0.1 1 639 . 67 VAL HA H 3.26 0.01 1 640 . 67 VAL CB C 31.1 0.1 1 641 . 67 VAL HB H 2.13 0.01 1 642 . 67 VAL HG1 H 0.93 0.01 2 643 . 67 VAL HG2 H 0.79 0.01 2 644 . 67 VAL CG1 C 23.7 0.1 1 645 . 67 VAL CG2 C 20.9 0.1 1 646 . 68 THR N N 114.5 0.1 1 647 . 68 THR H H 7.20 0.01 1 648 . 68 THR CA C 66.1 0.1 1 649 . 68 THR HA H 3.87 0.01 1 650 . 68 THR CB C 67.9 0.1 1 651 . 68 THR HB H 4.06 0.01 1 652 . 68 THR HG2 H 0.98 0.01 1 653 . 68 THR CG2 C 20.9 0.1 1 654 . 69 GLU N N 122.0 0.1 1 655 . 69 GLU H H 8.47 0.01 1 656 . 69 GLU CA C 57.9 0.1 1 657 . 69 GLU HA H 3.75 0.01 1 658 . 69 GLU CB C 28.2 0.1 1 659 . 69 GLU HB2 H 1.56 0.01 2 660 . 69 GLU HB3 H 1.38 0.01 2 661 . 69 GLU HG2 H 1.81 0.01 1 662 . 69 GLU HG3 H 1.81 0.01 1 663 . 70 TYR N N 115.5 0.1 1 664 . 70 TYR H H 8.03 0.01 1 665 . 70 TYR CA C 54.9 0.1 1 666 . 70 TYR HA H 4.91 0.01 1 667 . 70 TYR CB C 36.7 0.1 1 668 . 70 TYR HB2 H 3.46 0.01 2 669 . 70 TYR HB3 H 2.74 0.01 2 670 . 70 TYR HD1 H 6.86 0.01 1 671 . 70 TYR HD2 H 6.86 0.01 1 672 . 70 TYR HE1 H 6.93 0.01 1 673 . 70 TYR HE2 H 6.93 0.01 1 674 . 71 LYS N N 115.9 0.1 1 675 . 71 LYS H H 7.69 0.01 1 676 . 71 LYS CA C 56.7 0.1 1 677 . 71 LYS HA H 3.84 0.01 1 678 . 71 LYS CB C 28.8 0.1 1 679 . 71 LYS HB2 H 2.14 0.01 2 680 . 71 LYS HB3 H 1.76 0.01 2 681 . 71 LYS CG C 24.9 0.1 1 682 . 71 LYS HG2 H 1.30 0.01 1 683 . 71 LYS HG3 H 1.30 0.01 1 684 . 71 LYS CD C 29.4 0.1 1 685 . 71 LYS HD2 H 1.63 0.01 1 686 . 71 LYS HD3 H 1.63 0.01 1 687 . 71 LYS CE C 42.0 0.1 1 688 . 71 LYS HE2 H 2.94 0.01 1 689 . 71 LYS HE3 H 2.94 0.01 1 690 . 72 ILE N N 118.2 0.1 1 691 . 72 ILE H H 7.87 0.01 1 692 . 72 ILE CA C 59.8 0.1 1 693 . 72 ILE HA H 3.97 0.01 1 694 . 72 ILE CB C 35.8 0.1 1 695 . 72 ILE HB H 1.78 0.01 1 696 . 72 ILE HG2 H 0.71 0.01 1 697 . 72 ILE CG2 C 18.6 0.1 1 698 . 72 ILE CG1 C 26.9 0.1 1 699 . 72 ILE HG12 H 1.30 0.01 2 700 . 72 ILE HG13 H 0.75 0.01 2 701 . 72 ILE HD1 H 0.32 0.01 1 702 . 72 ILE CD1 C 13.7 0.1 1 703 . 73 ASP N N 118.9 0.1 1 704 . 73 ASP H H 7.42 0.01 1 705 . 73 ASP CA C 50.9 0.1 1 706 . 73 ASP HA H 4.65 0.01 1 707 . 73 ASP CB C 42.1 0.1 1 708 . 73 ASP HB2 H 2.38 0.01 1 709 . 73 ASP HB3 H 2.38 0.01 1 710 . 74 PRO CD C 50.7 0.1 1 711 . 74 PRO CA C 63.3 0.1 1 712 . 74 PRO HA H 4.56 0.01 1 713 . 74 PRO CB C 31.6 0.1 1 714 . 74 PRO HB2 H 2.17 0.01 2 715 . 74 PRO HB3 H 1.83 0.01 2 716 . 74 PRO CG C 26.5 0.1 1 717 . 74 PRO HG2 H 1.80 0.01 2 718 . 74 PRO HG3 H 1.73 0.01 2 719 . 74 PRO HD2 H 3.79 0.01 2 720 . 74 PRO HD3 H 3.41 0.01 2 721 . 75 ASN N N 114.7 0.1 1 722 . 75 ASN H H 8.36 0.01 1 723 . 75 ASN CA C 54.4 0.1 1 724 . 75 ASN HA H 4.39 0.01 1 725 . 75 ASN CB C 38.1 0.1 1 726 . 75 ASN HB2 H 2.63 0.01 1 727 . 75 ASN HB3 H 2.63 0.01 1 728 . 76 GLU N N 116.1 0.1 1 729 . 76 GLU H H 7.51 0.01 1 730 . 76 GLU CA C 55.6 0.1 1 731 . 76 GLU HA H 4.32 0.01 1 732 . 76 GLU CB C 30.4 0.1 1 733 . 76 GLU HB2 H 2.03 0.01 2 734 . 76 GLU HB3 H 1.70 0.01 2 735 . 76 GLU CG C 33.4 0.1 1 736 . 76 GLU HG2 H 2.21 0.01 1 737 . 76 GLU HG3 H 2.21 0.01 1 738 . 77 ASN N N 117.0 0.1 1 739 . 77 ASN H H 7.77 0.01 1 740 . 77 ASN CA C 52.1 0.1 1 741 . 77 ASN HA H 4.69 0.01 1 742 . 77 ASN CB C 38.6 0.1 1 743 . 77 ASN HB2 H 2.99 0.01 2 744 . 77 ASN HB3 H 2.67 0.01 2 745 . 77 ASN ND2 N 112.0 0.1 1 746 . 77 ASN HD21 H 7.81 0.01 2 747 . 77 ASN HD22 H 7.04 0.01 2 748 . 78 GLN N N 121.8 0.1 1 749 . 78 GLN H H 8.74 0.01 1 750 . 78 GLN CA C 57.0 0.1 1 751 . 78 GLN HA H 4.25 0.01 1 752 . 78 GLN CB C 28.1 0.1 1 753 . 78 GLN HB2 H 2.06 0.01 2 754 . 78 GLN HB3 H 1.95 0.01 2 755 . 78 GLN CG C 33.5 0.1 1 756 . 78 GLN HG2 H 2.26 0.01 1 757 . 78 GLN HG3 H 2.26 0.01 1 758 . 79 ASN N N 115.3 0.1 1 759 . 79 ASN H H 8.05 0.01 1 760 . 79 ASN CA C 53.5 0.1 1 761 . 79 ASN HA H 4.57 0.01 1 762 . 79 ASN CB C 38.6 0.1 1 763 . 79 ASN HB2 H 2.82 0.01 2 764 . 79 ASN HB3 H 2.69 0.01 2 765 . 80 VAL N N 119.7 0.1 1 766 . 80 VAL H H 7.41 0.01 1 767 . 80 VAL CA C 61.6 0.1 1 768 . 80 VAL HA H 4.27 0.01 1 769 . 80 VAL CB C 32.1 0.1 1 770 . 80 VAL HB H 1.82 0.01 1 771 . 80 VAL HG1 H 0.91 0.01 2 772 . 80 VAL HG2 H 0.71 0.01 2 773 . 80 VAL CG1 C 20.9 0.1 1 774 . 80 VAL CG2 C 21.8 0.1 1 775 . 81 THR N N 115.5 0.1 1 776 . 81 THR H H 7.58 0.01 1 777 . 81 THR CA C 59.5 0.1 1 778 . 81 THR HA H 4.52 0.01 1 779 . 81 THR CB C 60.3 0.1 1 780 . 81 THR HB H 4.71 0.01 1 781 . 81 THR HG2 H 1.26 0.01 1 782 . 81 THR CG2 C 21.6 0.1 1 783 . 82 GLN N N 119.0 0.1 1 784 . 82 GLN H H 8.61 0.01 1 785 . 82 GLN CA C 58.6 0.1 1 786 . 82 GLN HA H 3.80 0.01 1 787 . 82 GLN CB C 27.4 0.1 1 788 . 82 GLN HB2 H 1.92 0.01 1 789 . 82 GLN HB3 H 1.92 0.01 1 790 . 82 GLN CG C 33.7 0.1 1 791 . 82 GLN HG2 H 2.27 0.01 1 792 . 82 GLN HG3 H 2.27 0.01 1 793 . 83 VAL N N 118.9 0.1 1 794 . 83 VAL H H 7.93 0.01 1 795 . 83 VAL CA C 65.1 0.1 1 796 . 83 VAL HA H 3.38 0.01 1 797 . 83 VAL CB C 30.9 0.1 1 798 . 83 VAL HB H 1.66 0.01 1 799 . 83 VAL HG1 H 0.72 0.01 2 800 . 83 VAL HG2 H 0.48 0.01 2 801 . 83 VAL CG1 C 22.5 0.1 1 802 . 83 VAL CG2 C 20.2 0.1 1 803 . 84 GLU N N 121.4 0.1 1 804 . 84 GLU H H 6.55 0.01 1 805 . 84 GLU CA C 57.4 0.1 1 806 . 84 GLU HA H 3.67 0.01 1 807 . 84 GLU CB C 27.4 0.1 1 808 . 84 GLU HB2 H 2.02 0.01 1 809 . 84 GLU HB3 H 2.02 0.01 1 810 . 85 VAL N N 116.6 0.1 1 811 . 85 VAL H H 7.42 0.01 1 812 . 85 VAL CA C 66.3 0.1 1 813 . 85 VAL HA H 3.10 0.01 1 814 . 85 VAL CB C 31.4 0.1 1 815 . 85 VAL HB H 1.87 0.01 1 816 . 85 VAL HG1 H 0.78 0.01 2 817 . 85 VAL CG1 C 22.5 0.1 1 818 . 86 ARG N N 117.4 0.1 1 819 . 86 ARG H H 7.52 0.01 1 820 . 86 ARG CA C 59.3 0.1 1 821 . 86 ARG HA H 3.77 0.01 1 822 . 86 ARG CB C 30.2 0.1 1 823 . 86 ARG HB2 H 1.71 0.01 2 824 . 86 ARG HB3 H 1.64 0.01 2 825 . 86 ARG CG C 26.7 0.1 1 826 . 86 ARG HG2 H 1.45 0.01 1 827 . 86 ARG HG3 H 1.45 0.01 1 828 . 86 ARG CD C 43.2 0.1 1 829 . 86 ARG HD2 H 3.05 0.01 1 830 . 86 ARG HD3 H 3.05 0.01 1 831 . 87 VAL N N 119.3 0.1 1 832 . 87 VAL H H 8.41 0.01 1 833 . 87 VAL CA C 66.3 0.1 1 834 . 87 VAL HA H 3.33 0.01 1 835 . 87 VAL CB C 31.4 0.1 1 836 . 87 VAL HB H 1.56 0.01 1 837 . 87 VAL HG1 H 1.02 0.01 2 838 . 87 VAL HG2 H 0.69 0.01 2 839 . 87 VAL CG1 C 22.5 0.1 1 840 . 87 VAL CG2 C 23.2 0.1 1 841 . 88 MET N N 114.9 0.1 1 842 . 88 MET H H 8.48 0.01 1 843 . 88 MET CA C 55.2 0.1 1 844 . 88 MET HA H 4.62 0.01 1 845 . 88 MET CB C 28.0 0.1 1 846 . 88 MET HB2 H 2.02 0.01 2 847 . 88 MET HB3 H 1.68 0.01 2 848 . 88 MET CG C 31.0 0.1 1 849 . 88 MET HG2 H 2.67 0.01 2 850 . 88 MET HG3 H 2.55 0.01 2 851 . 88 MET HE H 1.88 0.01 1 852 . 88 MET CE C 13.4 0.1 1 853 . 89 LYS N N 118.4 0.1 1 854 . 89 LYS H H 8.50 0.01 1 855 . 89 LYS CA C 61.2 0.1 1 856 . 89 LYS HA H 3.69 0.01 1 857 . 89 LYS CB C 31.4 0.1 1 858 . 89 LYS HB2 H 1.78 0.01 2 859 . 89 LYS HB3 H 1.70 0.01 2 860 . 89 LYS CG C 27.0 0.1 1 861 . 89 LYS HG2 H 1.07 0.01 1 862 . 89 LYS HG3 H 1.07 0.01 1 863 . 89 LYS CD C 26.6 0.1 1 864 . 89 LYS HD2 H 1.63 0.01 1 865 . 89 LYS HD3 H 1.63 0.01 1 866 . 89 LYS HE2 H 3.09 0.01 1 867 . 89 LYS HE3 H 3.09 0.01 1 868 . 90 GLN N N 118.0 0.1 1 869 . 90 GLN H H 7.05 0.01 1 870 . 90 GLN CA C 58.8 0.1 1 871 . 90 GLN HA H 3.98 0.01 1 872 . 90 GLN CB C 29.3 0.1 1 873 . 90 GLN HB2 H 2.27 0.01 2 874 . 90 GLN HB3 H 2.09 0.01 2 875 . 90 GLN CG C 34.6 0.1 1 876 . 90 GLN HG2 H 2.44 0.01 1 877 . 90 GLN HG3 H 2.44 0.01 1 878 . 91 VAL N N 121.2 0.1 1 879 . 91 VAL H H 8.39 0.01 1 880 . 91 VAL CA C 66.1 0.1 1 881 . 91 VAL HA H 3.40 0.01 1 882 . 91 VAL CB C 32.3 0.1 1 883 . 91 VAL HB H 1.92 0.01 1 884 . 91 VAL HG1 H 0.77 0.01 2 885 . 91 VAL HG2 H 0.42 0.01 2 886 . 91 VAL CG1 C 20.7 0.1 1 887 . 91 VAL CG2 C 21.4 0.1 1 888 . 92 ILE N N 118.7 0.1 1 889 . 92 ILE H H 8.93 0.01 1 890 . 92 ILE CA C 65.1 0.1 1 891 . 92 ILE HA H 3.52 0.01 1 892 . 92 ILE CB C 37.4 0.1 1 893 . 92 ILE HB H 1.83 0.01 1 894 . 92 ILE HG2 H 1.03 0.01 1 895 . 92 ILE CG2 C 19.5 0.1 1 896 . 92 ILE CG1 C 30.4 0.1 1 897 . 92 ILE HG12 H 1.79 0.01 2 898 . 92 ILE HG13 H 0.89 0.01 2 899 . 92 ILE HD1 H 0.62 0.01 1 900 . 92 ILE CD1 C 14.1 0.1 1 901 . 93 GLN N N 119.9 0.1 1 902 . 93 GLN H H 7.87 0.01 1 903 . 93 GLN CA C 60.5 0.1 1 904 . 93 GLN HA H 3.47 0.01 1 905 . 93 GLN CB C 27.6 0.1 1 906 . 93 GLN HB2 H 2.19 0.01 2 907 . 93 GLN HB3 H 2.08 0.01 2 908 . 93 GLN CG C 33.8 0.1 1 909 . 93 GLN HG2 H 2.20 0.01 2 910 . 93 GLN HG3 H 2.02 0.01 2 911 . 94 GLU N N 117.6 0.1 1 912 . 94 GLU H H 7.68 0.01 1 913 . 94 GLU CA C 58.8 0.1 1 914 . 94 GLU HA H 4.02 0.01 1 915 . 94 GLU CB C 27.4 0.1 1 916 . 94 GLU HB2 H 2.14 0.01 2 917 . 94 GLU HB3 H 2.05 0.01 2 918 . 94 GLU CG C 33.5 0.1 1 919 . 94 GLU HG2 H 2.40 0.01 1 920 . 94 GLU HG3 H 2.40 0.01 1 921 . 95 MET N N 119.5 0.1 1 922 . 95 MET H H 8.59 0.01 1 923 . 95 MET CA C 60.0 0.1 1 924 . 95 MET HA H 3.99 0.01 1 925 . 95 MET CB C 32.9 0.1 1 926 . 95 MET HB2 H 2.36 0.01 2 927 . 95 MET HB3 H 2.41 0.01 2 928 . 95 MET CG C 32.6 0.1 1 929 . 95 MET HG2 H 2.84 0.01 1 930 . 95 MET HG3 H 2.84 0.01 1 931 . 95 MET HE H 2.01 0.01 1 932 . 95 MET CE C 16.7 0.1 1 933 . 96 CYS N N 118.7 0.1 1 934 . 96 CYS H H 9.28 0.01 1 935 . 96 CYS CA C 58.9 0.1 1 936 . 96 CYS HA H 4.34 0.01 1 937 . 96 CYS CB C 40.7 0.1 1 938 . 96 CYS HB2 H 3.42 0.01 2 939 . 96 CYS HB3 H 2.79 0.01 2 940 . 97 MET N N 121.1 0.1 1 941 . 97 MET H H 8.31 0.01 1 942 . 97 MET CA C 59.3 0.1 1 943 . 97 MET HA H 3.91 0.01 1 944 . 97 MET CB C 32.5 0.1 1 945 . 97 MET HB2 H 2.27 0.01 2 946 . 97 MET HB3 H 2.41 0.01 2 947 . 97 MET CG C 32.3 0.1 1 948 . 97 MET HG2 H 2.71 0.01 2 949 . 97 MET HG3 H 2.41 0.01 2 950 . 97 MET HE H 1.95 0.01 1 951 . 97 MET CE C 16.7 0.1 1 952 . 98 GLN N N 119.5 0.1 1 953 . 98 GLN H H 7.71 0.01 1 954 . 98 GLN CA C 58.4 0.1 1 955 . 98 GLN HA H 4.03 0.01 1 956 . 98 GLN CB C 27.6 0.1 1 957 . 98 GLN HB2 H 2.15 0.01 1 958 . 98 GLN HB3 H 2.15 0.01 1 959 . 98 GLN CG C 33.7 0.1 1 960 . 98 GLN HG2 H 2.39 0.01 1 961 . 98 GLN HG3 H 2.39 0.01 1 962 . 99 GLN N N 121.2 0.1 1 963 . 99 GLN H H 8.86 0.01 1 964 . 99 GLN CA C 57.2 0.1 1 965 . 99 GLN HA H 3.65 0.01 1 966 . 99 GLN CB C 28.2 0.1 1 967 . 99 GLN HB2 H 2.24 0.01 1 968 . 99 GLN HB3 H 2.24 0.01 1 969 . 99 GLN HG2 H 2.38 0.01 1 970 . 99 GLN HG3 H 2.38 0.01 1 971 . 100 TYR N N 120.9 0.1 1 972 . 100 TYR H H 8.24 0.01 1 973 . 100 TYR CA C 60.7 0.1 1 974 . 100 TYR HA H 2.78 0.01 1 975 . 100 TYR CB C 36.5 0.1 1 976 . 100 TYR HB2 H 2.92 0.01 2 977 . 100 TYR HB3 H 2.57 0.01 2 978 . 100 TYR HD1 H 6.24 0.01 1 979 . 100 TYR HD2 H 6.24 0.01 1 980 . 100 TYR HE1 H 6.57 0.01 1 981 . 100 TYR HE2 H 6.57 0.01 1 982 . 101 GLN N N 116.1 0.1 1 983 . 101 GLN H H 7.20 0.01 1 984 . 101 GLN CA C 57.9 0.1 1 985 . 101 GLN HA H 3.66 0.01 1 986 . 101 GLN CB C 27.4 0.1 1 987 . 101 GLN HB2 H 2.07 0.01 1 988 . 101 GLN HB3 H 2.07 0.01 1 989 . 101 GLN HG2 H 2.39 0.01 1 990 . 101 GLN HG3 H 2.39 0.01 1 991 . 102 GLN N N 116.5 0.1 1 992 . 102 GLN H H 7.20 0.01 1 993 . 102 GLN CA C 57.7 0.1 1 994 . 102 GLN HA H 3.64 0.01 1 995 . 102 GLN CB C 27.6 0.1 1 996 . 102 GLN HB2 H 2.01 0.01 1 997 . 102 GLN HB3 H 2.01 0.01 1 998 . 103 TYR N N 122.6 0.1 1 999 . 103 TYR H H 8.10 0.01 1 1000 . 103 TYR CA C 59.8 0.1 1 1001 . 103 TYR HA H 4.04 0.01 1 1002 . 103 TYR CB C 38.1 0.1 1 1003 . 103 TYR HB2 H 2.79 0.01 2 1004 . 103 TYR HB3 H 2.53 0.01 2 1005 . 103 TYR HD1 H 6.80 0.01 1 1006 . 103 TYR HD2 H 6.80 0.01 1 1007 . 103 TYR HE1 H 6.99 0.01 1 1008 . 103 TYR HE2 H 6.99 0.01 1 1009 . 104 GLN N N 116.3 0.1 1 1010 . 104 GLN H H 7.73 0.01 1 1011 . 104 GLN CA C 57.0 0.1 1 1012 . 104 GLN HA H 3.55 0.01 1 1013 . 104 GLN CB C 28.3 0.1 1 1014 . 104 GLN HB2 H 1.63 0.01 1 1015 . 104 GLN HB3 H 1.63 0.01 1 1016 . 104 GLN CG C 33.5 0.1 1 1017 . 104 GLN HG2 H 1.80 0.01 2 1018 . 104 GLN HG3 H 1.67 0.01 2 1019 . 105 LEU N N 118.4 0.1 1 1020 . 105 LEU H H 7.19 0.01 1 1021 . 105 LEU CA C 55.6 0.1 1 1022 . 105 LEU HA H 3.99 0.01 1 1023 . 105 LEU CB C 41.8 0.1 1 1024 . 105 LEU HB2 H 1.57 0.01 2 1025 . 105 LEU HB3 H 1.42 0.01 2 1026 . 105 LEU CG C 26.0 0.1 1 1027 . 105 LEU HG H 1.56 0.01 1 1028 . 105 LEU HD1 H 0.70 0.01 2 1029 . 105 LEU HD2 H 0.73 0.01 2 1030 . 105 LEU CD1 C 23.0 0.1 1 1031 . 105 LEU CD2 C 24.4 0.1 1 1032 . 106 ALA N N 121.6 0.1 1 1033 . 106 ALA H H 7.50 0.01 1 1034 . 106 ALA CA C 52.3 0.1 1 1035 . 106 ALA HA H 4.13 0.01 1 1036 . 106 ALA HB H 1.24 0.01 1 1037 . 106 ALA CB C 18.6 0.1 1 1038 . 107 SER N N 113.8 0.1 1 1039 . 107 SER H H 7.83 0.01 1 1040 . 107 SER CA C 58.1 0.1 1 1041 . 107 SER HA H 4.22 0.01 1 1042 . 107 SER CB C 63.5 0.1 1 1043 . 107 SER HB2 H 3.65 0.01 1 1044 . 107 SER HB3 H 3.65 0.01 1 stop_ save_