data_5871 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C and 15N resonance assignments of Ara h 6, an allergenic 2S albumin from peanut ; _BMRB_accession_number 5871 _BMRB_flat_file_name bmr5871.str _Entry_type original _Submission_date 2003-07-17 _Accession_date 2003-07-17 _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 Lehmann Katrin . . 2 Schweimer Kristian . . 3 Rosch Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 540 "13C chemical shifts" 407 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-07 original author . stop_ _Original_release_date 2004-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence-specific 1H, 13C and 15N resonance assignments of Ara h 6, an allergenic 2S albumin from peanut ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15017144 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lehmann Katrin . . 2 Schweimer Kristian . . 3 Neudecker Philipp . . 4 Rosch Paul . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 29 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 93 _Page_last 94 _Year 2004 _Details . loop_ _Keyword allergen peanut stop_ save_ ################################## # Molecular system description # ################################## save_system_Ara_h_6 _Saveframe_category molecular_system _Mol_system_name 'Ara h 6' _Abbreviation_common 'Ara h 6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ara h 6 monomer' $Ara_h_6_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function allergen stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ara_h_6_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ara h 6' _Abbreviation_common 'Ara h 6' _Molecular_mass 14952 _Mol_thiol_state 'all disulfide bound' _Details 'The protein was partial digested (deletion of residue G1-R7).' ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GPMRRERGRQGDSSSCERQV DRVNLKPCEQHIMQRIMGEQ EQYDSYDIRSTRSSDQQQRC CDELNEMENTQGCMCEALQQ IMENQCDRLQDRQMVQQFKR ELMSLPQQCNFRAPQRCDLD VSGGRCS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 ARG 5 ARG 6 GLU 7 ARG 8 GLY 9 ARG 10 GLN 11 GLY 12 ASP 13 SER 14 SER 15 SER 16 CYS 17 GLU 18 ARG 19 GLN 20 VAL 21 ASP 22 ARG 23 VAL 24 ASN 25 LEU 26 LYS 27 PRO 28 CYS 29 GLU 30 GLN 31 HIS 32 ILE 33 MET 34 GLN 35 ARG 36 ILE 37 MET 38 GLY 39 GLU 40 GLN 41 GLU 42 GLN 43 TYR 44 ASP 45 SER 46 TYR 47 ASP 48 ILE 49 ARG 50 SER 51 THR 52 ARG 53 SER 54 SER 55 ASP 56 GLN 57 GLN 58 GLN 59 ARG 60 CYS 61 CYS 62 ASP 63 GLU 64 LEU 65 ASN 66 GLU 67 MET 68 GLU 69 ASN 70 THR 71 GLN 72 GLY 73 CYS 74 MET 75 CYS 76 GLU 77 ALA 78 LEU 79 GLN 80 GLN 81 ILE 82 MET 83 GLU 84 ASN 85 GLN 86 CYS 87 ASP 88 ARG 89 LEU 90 GLN 91 ASP 92 ARG 93 GLN 94 MET 95 VAL 96 GLN 97 GLN 98 PHE 99 LYS 100 ARG 101 GLU 102 LEU 103 MET 104 SER 105 LEU 106 PRO 107 GLN 108 GLN 109 CYS 110 ASN 111 PHE 112 ARG 113 ALA 114 PRO 115 GLN 116 ARG 117 CYS 118 ASP 119 LEU 120 ASP 121 VAL 122 SER 123 GLY 124 GLY 125 ARG 126 CYS 127 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-11-03 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 1W2Q "Allergen Arah6 From Peanut (Arachis Hypogaea)" 100.00 127 100.00 100.00 1.39e-83 GB AAW34231 "Ara h 6 allergen [Arachis hypogaea]" 97.64 124 100.00 100.00 6.64e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Ara_h_6_monomer Peanut 3818 Eukaryota Viridiplantae Arachis hypogeae 'from peanut seed' 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 $Ara_h_6_monomer '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ara_h_6_monomer . mM 0.8 1 '[U-13C; NA-L; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceDRX _Field_strength 600 _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* 7.0 0.2 n/a temperature 298 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_CSR_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 'Ara h 6 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 . 8 GLY H H 8.62 0.03 1 2 . 8 GLY HA3 H 3.93 0.03 2 3 . 8 GLY C C 175.89 0.3 1 4 . 8 GLY CA C 45.45 0.3 1 5 . 8 GLY N N 110.19 0.3 1 6 . 9 ARG H H 8.24 0.03 1 7 . 9 ARG HA H 4.38 0.03 1 8 . 9 ARG HB2 H 1.80 0.03 1 9 . 9 ARG HB3 H 1.80 0.03 1 10 . 9 ARG HG3 H 1.63 0.03 2 11 . 9 ARG HD3 H 3.19 0.03 2 12 . 9 ARG C C 176.53 0.3 1 13 . 9 ARG CA C 56.26 0.3 1 14 . 9 ARG CB C 30.92 0.3 1 15 . 9 ARG CG C 27.19 0.3 1 16 . 9 ARG CD C 43.32 0.3 1 17 . 9 ARG N N 120.74 0.3 1 18 . 10 GLN H H 8.69 0.03 1 19 . 10 GLN HA H 4.33 0.03 1 20 . 10 GLN HB2 H 2.06 0.03 1 21 . 10 GLN HB3 H 2.06 0.03 1 22 . 10 GLN HG3 H 2.38 0.03 2 23 . 10 GLN C C 175.50 0.3 1 24 . 10 GLN CA C 56.24 0.3 1 25 . 10 GLN CB C 29.31 0.3 1 26 . 10 GLN CG C 33.85 0.3 1 27 . 10 GLN N N 122.04 0.3 1 28 . 11 GLY H H 8.47 0.03 1 29 . 11 GLY HA2 H 3.99 0.03 1 30 . 11 GLY HA3 H 3.99 0.03 1 31 . 11 GLY C C 176.48 0.3 1 32 . 11 GLY CA C 45.31 0.3 1 33 . 11 GLY N N 110.66 0.3 1 34 . 12 ASP H H 8.39 0.03 1 35 . 12 ASP HA H 4.66 0.03 1 36 . 12 ASP HB3 H 2.72 0.03 2 37 . 12 ASP C C 176.88 0.3 1 38 . 12 ASP CA C 54.19 0.3 1 39 . 12 ASP CB C 41.35 0.3 1 40 . 12 ASP N N 120.66 0.3 1 41 . 13 SER H H 8.46 0.03 1 42 . 13 SER HA H 4.45 0.03 1 43 . 13 SER HB3 H 3.88 0.03 2 44 . 13 SER C C 175.01 0.3 1 45 . 13 SER CA C 58.96 0.3 1 46 . 13 SER CB C 63.86 0.3 1 47 . 13 SER N N 116.88 0.3 1 48 . 14 SER H H 8.33 0.03 1 49 . 14 SER HA H 4.54 0.03 1 50 . 14 SER HB2 H 3.92 0.03 2 51 . 14 SER HB3 H 4.14 0.03 2 52 . 14 SER C C 175.09 0.3 1 53 . 14 SER CA C 58.67 0.3 1 54 . 14 SER CB C 64.08 0.3 1 55 . 14 SER N N 117.62 0.3 1 56 . 15 SER H H 8.44 0.03 1 57 . 15 SER HA H 4.36 0.03 1 58 . 15 SER HB2 H 3.99 0.03 2 59 . 15 SER HB3 H 4.12 0.03 2 60 . 15 SER C C 176.48 0.3 1 61 . 15 SER CA C 59.31 0.3 1 62 . 15 SER CB C 63.86 0.3 1 63 . 15 SER N N 117.88 0.3 1 64 . 16 CYS H H 8.97 0.03 1 65 . 16 CYS HA H 4.35 0.03 1 66 . 16 CYS C C 176.60 0.3 1 67 . 16 CYS CA C 56.27 0.3 1 68 . 16 CYS CB C 36.08 0.3 1 69 . 16 CYS N N 119.59 0.3 1 70 . 17 GLU H H 8.74 0.03 1 71 . 17 GLU HA H 3.89 0.03 1 72 . 17 GLU HB3 H 2.06 0.03 2 73 . 17 GLU HG3 H 2.31 0.03 2 74 . 17 GLU C C 178.29 0.3 1 75 . 17 GLU CA C 60.38 0.3 1 76 . 17 GLU CB C 29.20 0.3 1 77 . 17 GLU CG C 36.39 0.3 1 78 . 17 GLU N N 121.86 0.3 1 79 . 18 ARG H H 7.71 0.03 1 80 . 18 ARG HA H 4.18 0.03 1 81 . 18 ARG HB2 H 1.90 0.03 2 82 . 18 ARG HB3 H 2.03 0.03 2 83 . 18 ARG HG3 H 1.72 0.03 2 84 . 18 ARG HD3 H 3.25 0.03 2 85 . 18 ARG C C 178.80 0.3 1 86 . 18 ARG CA C 58.22 0.3 1 87 . 18 ARG CB C 29.89 0.3 1 88 . 18 ARG CG C 27.38 0.3 1 89 . 18 ARG CD C 43.24 0.3 1 90 . 18 ARG N N 117.45 0.3 1 91 . 19 GLN H H 7.93 0.03 1 92 . 19 GLN HA H 4.05 0.03 1 93 . 19 GLN HB3 H 2.20 0.03 2 94 . 19 GLN HG2 H 2.42 0.03 2 95 . 19 GLN HG3 H 2.61 0.03 2 96 . 19 GLN C C 179.27 0.3 1 97 . 19 GLN CA C 59.01 0.3 1 98 . 19 GLN CB C 28.86 0.3 1 99 . 19 GLN CG C 34.54 0.3 1 100 . 19 GLN N N 118.46 0.3 1 101 . 20 VAL H H 8.27 0.03 1 102 . 20 VAL HA H 3.67 0.03 1 103 . 20 VAL HB H 2.13 0.03 1 104 . 20 VAL HG1 H 0.99 0.03 2 105 . 20 VAL HG2 H 0.90 0.03 2 106 . 20 VAL C C 177.46 0.3 1 107 . 20 VAL CA C 65.80 0.3 1 108 . 20 VAL CB C 31.58 0.3 1 109 . 20 VAL CG1 C 23.65 0.3 2 110 . 20 VAL CG2 C 20.47 0.3 2 111 . 20 VAL N N 119.42 0.3 1 112 . 21 ASP H H 7.61 0.03 1 113 . 21 ASP HA H 4.51 0.03 1 114 . 21 ASP HB2 H 2.68 0.03 2 115 . 21 ASP HB3 H 2.82 0.03 2 116 . 21 ASP C C 177.04 0.3 1 117 . 21 ASP CA C 56.43 0.3 1 118 . 21 ASP CB C 41.55 0.3 1 119 . 21 ASP N N 118.03 0.3 1 120 . 22 ARG H H 7.17 0.03 1 121 . 22 ARG HA H 4.30 0.03 1 122 . 22 ARG HB2 H 1.88 0.03 2 123 . 22 ARG HB3 H 2.05 0.03 2 124 . 22 ARG HG3 H 1.86 0.03 2 125 . 22 ARG HD3 H 3.24 0.03 2 126 . 22 ARG C C 176.67 0.3 1 127 . 22 ARG CA C 56.56 0.3 1 128 . 22 ARG CB C 31.22 0.3 1 129 . 22 ARG CG C 27.61 0.3 1 130 . 22 ARG CD C 43.73 0.3 1 131 . 22 ARG N N 114.86 0.3 1 132 . 23 VAL H H 7.49 0.03 1 133 . 23 VAL HA H 4.34 0.03 1 134 . 23 VAL HB H 2.33 0.03 1 135 . 23 VAL HG1 H 0.91 0.03 2 136 . 23 VAL HG2 H 0.99 0.03 2 137 . 23 VAL C C 174.45 0.3 1 138 . 23 VAL CA C 61.05 0.3 1 139 . 23 VAL CB C 33.47 0.3 1 140 . 23 VAL CG1 C 22.10 0.3 2 141 . 23 VAL CG2 C 20.08 0.3 2 142 . 23 VAL N N 117.41 0.3 1 143 . 24 ASN H H 8.56 0.03 1 144 . 24 ASN HA H 4.89 0.03 1 145 . 24 ASN HB2 H 2.70 0.03 2 146 . 24 ASN HB3 H 2.96 0.03 2 147 . 24 ASN C C 174.47 0.3 1 148 . 24 ASN CA C 51.35 0.3 1 149 . 24 ASN CB C 37.90 0.3 1 150 . 24 ASN N N 121.51 0.3 1 151 . 25 LEU H H 8.52 0.03 1 152 . 25 LEU HA H 4.25 0.03 1 153 . 25 LEU HD1 H 0.88 0.03 2 154 . 25 LEU HD2 H 0.71 0.03 2 155 . 25 LEU N N 120.75 0.3 1 156 . 26 LYS H H 7.88 0.03 1 157 . 26 LYS HA H 4.15 0.03 1 158 . 26 LYS HB2 H 1.88 0.03 2 159 . 26 LYS HB3 H 2.07 0.03 2 160 . 26 LYS HG2 H 1.58 0.03 2 161 . 26 LYS HG3 H 1.73 0.03 2 162 . 26 LYS HD2 H 1.70 0.03 1 163 . 26 LYS HD3 H 1.70 0.03 1 164 . 26 LYS HE2 H 2.86 0.03 2 165 . 26 LYS HE3 H 2.97 0.03 2 166 . 26 LYS CA C 60.83 0.3 1 167 . 26 LYS CB C 29.32 0.3 1 168 . 26 LYS CG C 25.02 0.3 1 169 . 26 LYS CD C 29.58 0.3 1 170 . 26 LYS CE C 41.88 0.3 1 171 . 26 LYS N N 121.79 0.3 1 172 . 27 PRO HA H 4.47 0.03 1 173 . 27 PRO HB2 H 1.65 0.03 2 174 . 27 PRO HB3 H 2.33 0.03 2 175 . 27 PRO HG2 H 1.94 0.03 1 176 . 27 PRO HG3 H 1.94 0.03 1 177 . 27 PRO HD2 H 3.41 0.03 2 178 . 27 PRO HD3 H 3.80 0.03 2 179 . 27 PRO C C 179.05 0.3 1 180 . 27 PRO CA C 65.91 0.3 1 181 . 27 PRO CB C 31.34 0.3 1 182 . 27 PRO CG C 28.58 0.3 1 183 . 27 PRO CD C 49.81 0.3 1 184 . 28 CYS H H 7.39 0.03 1 185 . 28 CYS HA H 4.53 0.03 1 186 . 28 CYS HB2 H 3.22 0.03 2 187 . 28 CYS HB3 H 2.95 0.03 2 188 . 28 CYS C C 176.23 0.3 1 189 . 28 CYS CA C 56.74 0.3 1 190 . 28 CYS CB C 40.87 0.3 1 191 . 28 CYS N N 113.49 0.3 1 192 . 29 GLU H H 8.10 0.03 1 193 . 29 GLU HA H 3.76 0.03 1 194 . 29 GLU HB2 H 2.17 0.03 2 195 . 29 GLU HB3 H 2.45 0.03 2 196 . 29 GLU HG3 H 2.44 0.03 2 197 . 29 GLU C C 178.21 0.3 1 198 . 29 GLU CA C 60.45 0.3 1 199 . 29 GLU CB C 30.38 0.3 1 200 . 29 GLU CG C 37.68 0.3 1 201 . 29 GLU N N 120.69 0.3 1 202 . 30 GLN H H 8.39 0.03 1 203 . 30 GLN HA H 3.96 0.03 1 204 . 30 GLN HB2 H 2.07 0.03 1 205 . 30 GLN HB3 H 2.07 0.03 1 206 . 30 GLN HG2 H 2.38 0.03 2 207 . 30 GLN HG3 H 2.46 0.03 2 208 . 30 GLN C C 178.38 0.3 1 209 . 30 GLN CA C 58.74 0.3 1 210 . 30 GLN CB C 28.57 0.3 1 211 . 30 GLN CG C 34.04 0.3 1 212 . 30 GLN N N 115.77 0.3 1 213 . 31 HIS H H 8.15 0.03 1 214 . 31 HIS HA H 3.14 0.03 1 215 . 31 HIS HB2 H 1.59 0.03 1 216 . 31 HIS HB3 H 1.59 0.03 1 217 . 31 HIS HD2 H 6.62 0.03 1 218 . 31 HIS HE1 H 7.69 0.03 1 219 . 31 HIS C C 176.43 0.3 1 220 . 31 HIS CA C 59.51 0.3 1 221 . 31 HIS CB C 31.37 0.3 1 222 . 31 HIS CD2 C 116.90 0.3 1 223 . 31 HIS N N 119.58 0.3 1 224 . 32 ILE H H 7.82 0.03 1 225 . 32 ILE HA H 3.10 0.03 1 226 . 32 ILE HB H 1.58 0.03 1 227 . 32 ILE HG12 H 1.33 0.03 2 228 . 32 ILE HG13 H 1.21 0.03 2 229 . 32 ILE HG2 H 0.06 0.03 1 230 . 32 ILE HD1 H 0.57 0.03 1 231 . 32 ILE C C 178.02 0.3 1 232 . 32 ILE CA C 64.60 0.3 1 233 . 32 ILE CB C 36.49 0.3 1 234 . 32 ILE CG1 C 27.90 0.3 1 235 . 32 ILE CG2 C 18.05 0.3 1 236 . 32 ILE CD1 C 13.05 0.3 1 237 . 32 ILE N N 116.46 0.3 1 238 . 33 MET H H 7.97 0.03 1 239 . 33 MET HA H 4.40 0.03 1 240 . 33 MET HB2 H 2.06 0.03 2 241 . 33 MET HB3 H 2.18 0.03 2 242 . 33 MET HG2 H 2.70 0.03 2 243 . 33 MET HG3 H 2.80 0.03 2 244 . 33 MET HE H 2.03 0.03 1 245 . 33 MET C C 178.94 0.3 1 246 . 33 MET CA C 57.18 0.3 1 247 . 33 MET CB C 30.79 0.3 1 248 . 33 MET CG C 32.34 0.3 1 249 . 33 MET CE C 16.61 0.3 1 250 . 33 MET N N 115.91 0.3 1 251 . 34 GLN H H 8.23 0.03 1 252 . 34 GLN HA H 3.99 0.03 1 253 . 34 GLN HB2 H 2.10 0.03 2 254 . 34 GLN HB3 H 2.23 0.03 2 255 . 34 GLN HG2 H 2.40 0.03 2 256 . 34 GLN HG3 H 2.61 0.03 2 257 . 34 GLN C C 179.25 0.3 1 258 . 34 GLN CA C 58.76 0.3 1 259 . 34 GLN CB C 27.73 0.3 1 260 . 34 GLN CG C 34.35 0.3 1 261 . 34 GLN N N 118.61 0.3 1 262 . 35 ARG H H 7.69 0.03 1 263 . 35 ARG HA H 3.93 0.03 1 264 . 35 ARG HB2 H 1.58 0.03 2 265 . 35 ARG HB3 H 1.84 0.03 2 266 . 35 ARG HG3 H 1.33 0.03 2 267 . 35 ARG HD2 H 2.85 0.03 2 268 . 35 ARG HD3 H 2.96 0.03 2 269 . 35 ARG C C 179.12 0.3 1 270 . 35 ARG CA C 58.17 0.3 1 271 . 35 ARG CB C 29.51 0.3 1 272 . 35 ARG CG C 26.88 0.3 1 273 . 35 ARG CD C 42.49 0.3 1 274 . 35 ARG N N 118.98 0.3 1 275 . 36 ILE H H 7.82 0.03 1 276 . 36 ILE HA H 4.19 0.03 1 277 . 36 ILE HB H 2.03 0.03 1 278 . 36 ILE HG13 H 1.51 0.03 2 279 . 36 ILE HG2 H 0.87 0.03 1 280 . 36 ILE HD1 H 0.94 0.03 1 281 . 36 ILE C C 177.34 0.3 1 282 . 36 ILE CA C 63.28 0.3 1 283 . 36 ILE CB C 38.19 0.3 1 284 . 36 ILE CG1 C 27.31 0.3 1 285 . 36 ILE CG2 C 17.74 0.3 1 286 . 36 ILE CD1 C 14.69 0.3 1 287 . 36 ILE N N 114.00 0.3 1 288 . 37 MET H H 8.08 0.03 1 289 . 37 MET HA H 4.52 0.03 1 290 . 37 MET HB3 H 2.14 0.03 2 291 . 37 MET HG3 H 2.67 0.03 2 292 . 37 MET HE H 2.10 0.03 1 293 . 37 MET C C 177.47 0.3 1 294 . 37 MET CA C 56.18 0.3 1 295 . 37 MET CB C 32.55 0.3 1 296 . 37 MET CG C 32.54 0.3 1 297 . 37 MET CE C 16.78 0.3 1 298 . 37 MET N N 118.70 0.3 1 299 . 38 GLY H H 7.85 0.03 1 300 . 38 GLY HA2 H 4.00 0.03 1 301 . 38 GLY HA3 H 4.00 0.03 1 302 . 38 GLY C C 174.29 0.3 1 303 . 38 GLY CA C 46.12 0.3 1 304 . 38 GLY N N 108.17 0.3 1 305 . 39 GLU H H 8.18 0.03 1 306 . 39 GLU HA H 4.27 0.03 1 307 . 39 GLU HB2 H 1.93 0.03 2 308 . 39 GLU HB3 H 2.06 0.03 2 309 . 39 GLU HG3 H 2.25 0.03 2 310 . 39 GLU C C 176.60 0.3 1 311 . 39 GLU CA C 56.79 0.3 1 312 . 39 GLU CB C 30.37 0.3 1 313 . 39 GLU CG C 36.17 0.3 1 314 . 39 GLU N N 120.01 0.3 1 315 . 40 GLN H H 8.30 0.03 1 316 . 40 GLN HA H 4.30 0.03 1 317 . 40 GLN HB2 H 1.96 0.03 2 318 . 40 GLN HB3 H 2.11 0.03 2 319 . 40 GLN HG3 H 2.35 0.03 2 320 . 40 GLN CA C 55.91 0.3 1 321 . 40 GLN CB C 29.30 0.3 1 322 . 40 GLN CG C 33.77 0.3 1 323 . 40 GLN N N 120.71 0.3 1 324 . 41 GLU H H 8.35 0.03 1 325 . 41 GLU C C 175.91 0.3 1 326 . 41 GLU CA C 56.80 0.3 1 327 . 41 GLU CB C 30.44 0.3 1 328 . 41 GLU N N 121.96 0.3 1 329 . 42 GLN H H 8.21 0.03 1 330 . 42 GLN C C 174.54 0.3 1 331 . 42 GLN CA C 55.56 0.3 1 332 . 42 GLN CB C 29.86 0.3 1 333 . 42 GLN N N 121.12 0.3 1 334 . 43 TYR H H 7.77 0.03 1 335 . 43 TYR HE1 H 6.80 0.03 1 336 . 43 TYR HE2 H 6.80 0.03 1 337 . 43 TYR CA C 59.12 0.3 1 338 . 43 TYR CB C 39.53 0.3 1 339 . 43 TYR N N 126.79 0.3 1 340 . 45 SER H H 7.66 0.03 1 341 . 45 SER C C 176.21 0.3 1 342 . 45 SER CA C 63.70 0.3 1 343 . 45 SER N N 125.04 0.3 1 344 . 46 TYR H H 8.57 0.03 1 345 . 46 TYR HE1 H 6.80 0.03 1 346 . 46 TYR HE2 H 6.80 0.03 1 347 . 46 TYR CB C 43.96 0.3 1 348 . 46 TYR N N 126.01 0.3 1 349 . 48 ILE H H 8.44 0.03 1 350 . 48 ILE HA H 4.20 0.03 1 351 . 48 ILE HB H 1.87 0.03 1 352 . 48 ILE HG12 H 1.45 0.03 2 353 . 48 ILE HG13 H 1.20 0.03 2 354 . 48 ILE HG2 H 0.90 0.03 1 355 . 48 ILE HD1 H 0.85 0.03 1 356 . 48 ILE C C 176.21 0.3 1 357 . 48 ILE CA C 61.86 0.3 1 358 . 48 ILE CB C 38.79 0.3 1 359 . 48 ILE CG1 C 27.40 0.3 1 360 . 48 ILE CG2 C 17.80 0.3 1 361 . 48 ILE CD1 C 13.32 0.3 1 362 . 48 ILE N N 125.30 0.3 1 363 . 49 ARG H H 8.40 0.03 1 364 . 49 ARG HA H 4.36 0.03 1 365 . 49 ARG HB3 H 1.80 0.03 2 366 . 49 ARG HG3 H 1.62 0.03 2 367 . 49 ARG HD3 H 3.18 0.03 2 368 . 49 ARG C C 176.53 0.3 1 369 . 49 ARG CA C 56.35 0.3 1 370 . 49 ARG CB C 30.77 0.3 1 371 . 49 ARG CG C 27.16 0.3 1 372 . 49 ARG CD C 43.47 0.3 1 373 . 49 ARG N N 124.45 0.3 1 374 . 50 SER H H 8.33 0.03 1 375 . 50 SER HA H 4.51 0.03 1 376 . 50 SER HB3 H 3.91 0.03 2 377 . 50 SER C C 175.06 0.3 1 378 . 50 SER CA C 58.63 0.3 1 379 . 50 SER CB C 63.81 0.3 1 380 . 50 SER N N 117.04 0.3 1 381 . 51 THR H H 8.21 0.03 1 382 . 51 THR HA H 4.34 0.03 1 383 . 51 THR HB H 4.26 0.03 1 384 . 51 THR HG2 H 1.21 0.03 1 385 . 51 THR C C 176.51 0.3 1 386 . 51 THR CA C 62.17 0.3 1 387 . 51 THR CB C 69.81 0.3 1 388 . 51 THR N N 116.26 0.3 1 389 . 52 ARG H H 8.32 0.03 1 390 . 52 ARG HA H 4.34 0.03 1 391 . 52 ARG HB3 H 1.83 0.03 2 392 . 52 ARG HG3 H 1.63 0.03 2 393 . 52 ARG HD3 H 3.18 0.03 2 394 . 52 ARG C C 176.76 0.3 1 395 . 52 ARG CA C 56.62 0.3 1 396 . 52 ARG CB C 30.75 0.3 1 397 . 52 ARG CG C 27.15 0.3 1 398 . 52 ARG CD C 43.33 0.3 1 399 . 52 ARG N N 123.17 0.3 1 400 . 53 SER H H 8.41 0.03 1 401 . 53 SER HA H 4.54 0.03 1 402 . 53 SER HB3 H 3.92 0.03 2 403 . 53 SER C C 174.84 0.3 1 404 . 53 SER CA C 58.72 0.3 1 405 . 53 SER CB C 63.88 0.3 1 406 . 53 SER N N 117.34 0.3 1 407 . 54 SER H H 8.54 0.03 1 408 . 54 SER HA H 4.52 0.03 1 409 . 54 SER HB2 H 3.91 0.03 2 410 . 54 SER HB3 H 4.03 0.03 2 411 . 54 SER C C 174.86 0.3 1 412 . 54 SER CA C 58.57 0.3 1 413 . 54 SER CB C 64.17 0.3 1 414 . 54 SER N N 118.12 0.3 1 415 . 55 ASP H H 8.41 0.03 1 416 . 55 ASP HA H 4.55 0.03 1 417 . 55 ASP HB3 H 2.74 0.03 2 418 . 55 ASP C C 177.33 0.3 1 419 . 55 ASP CA C 55.71 0.3 1 420 . 55 ASP CB C 40.98 0.3 1 421 . 55 ASP N N 123.06 0.3 1 422 . 56 GLN H H 8.45 0.03 1 423 . 56 GLN HA H 4.03 0.03 1 424 . 56 GLN HB3 H 2.21 0.03 2 425 . 56 GLN HG3 H 2.53 0.03 2 426 . 56 GLN C C 178.63 0.3 1 427 . 56 GLN CA C 59.02 0.3 1 428 . 56 GLN CB C 28.60 0.3 1 429 . 56 GLN CG C 34.07 0.3 1 430 . 56 GLN N N 120.11 0.3 1 431 . 57 GLN H H 7.98 0.03 1 432 . 57 GLN HA H 4.04 0.03 1 433 . 57 GLN HB2 H 2.42 0.03 2 434 . 57 GLN HB3 H 2.07 0.03 2 435 . 57 GLN HG2 H 2.33 0.03 2 436 . 57 GLN HG3 H 2.48 0.03 2 437 . 57 GLN C C 177.06 0.3 1 438 . 57 GLN CA C 59.06 0.3 1 439 . 57 GLN CB C 28.22 0.3 1 440 . 57 GLN CG C 34.01 0.3 1 441 . 57 GLN N N 120.06 0.3 1 442 . 58 GLN H H 8.29 0.03 1 443 . 58 GLN HA H 2.83 0.03 1 444 . 58 GLN HB2 H 1.64 0.03 2 445 . 58 GLN HB3 H 1.91 0.03 2 446 . 58 GLN C C 177.79 0.3 1 447 . 58 GLN CA C 59.07 0.3 1 448 . 58 GLN CB C 28.92 0.3 1 449 . 58 GLN CG C 33.27 0.3 1 450 . 58 GLN N N 120.01 0.3 1 451 . 59 ARG H H 7.96 0.03 1 452 . 59 ARG HA H 4.13 0.03 1 453 . 59 ARG HB3 H 1.84 0.03 2 454 . 59 ARG HG3 H 1.77 0.03 2 455 . 59 ARG HD3 H 3.27 0.03 2 456 . 59 ARG C C 178.45 0.3 1 457 . 59 ARG CA C 58.85 0.3 1 458 . 59 ARG CB C 29.85 0.3 1 459 . 59 ARG CG C 27.81 0.3 1 460 . 59 ARG CD C 43.12 0.3 1 461 . 59 ARG N N 117.58 0.3 1 462 . 60 CYS H H 7.92 0.03 1 463 . 60 CYS HA H 4.26 0.03 1 464 . 60 CYS HB2 H 3.17 0.03 2 465 . 60 CYS HB3 H 2.72 0.03 2 466 . 60 CYS C C 175.31 0.3 1 467 . 60 CYS CA C 58.82 0.3 1 468 . 60 CYS CB C 38.14 0.3 1 469 . 60 CYS N N 115.71 0.3 1 470 . 61 CYS H H 8.38 0.03 1 471 . 61 CYS HA H 4.42 0.03 1 472 . 61 CYS HB2 H 2.76 0.03 2 473 . 61 CYS HB3 H 3.16 0.03 2 474 . 61 CYS C C 177.29 0.3 1 475 . 61 CYS CA C 56.15 0.3 1 476 . 61 CYS CB C 33.87 0.3 1 477 . 61 CYS N N 116.78 0.3 1 478 . 62 ASP H H 8.85 0.03 1 479 . 62 ASP HA H 4.43 0.03 1 480 . 62 ASP HB2 H 2.71 0.03 2 481 . 62 ASP HB3 H 2.94 0.03 2 482 . 62 ASP C C 179.28 0.3 1 483 . 62 ASP CA C 57.83 0.3 1 484 . 62 ASP CB C 40.18 0.3 1 485 . 62 ASP N N 120.98 0.3 1 486 . 63 GLU H H 7.95 0.03 1 487 . 63 GLU HA H 4.14 0.03 1 488 . 63 GLU HB2 H 2.20 0.03 1 489 . 63 GLU HB3 H 2.20 0.03 1 490 . 63 GLU HG2 H 2.71 0.03 2 491 . 63 GLU HG3 H 2.83 0.03 2 492 . 63 GLU C C 180.11 0.3 1 493 . 63 GLU CA C 59.15 0.3 1 494 . 63 GLU CB C 29.40 0.3 1 495 . 63 GLU CG C 35.54 0.3 1 496 . 63 GLU N N 120.40 0.3 1 497 . 64 LEU H H 8.18 0.03 1 498 . 64 LEU HA H 3.98 0.03 1 499 . 64 LEU HD1 H 0.87 0.03 2 500 . 64 LEU HD2 H 0.69 0.03 2 501 . 64 LEU N N 117.58 0.3 1 502 . 65 ASN H H 8.30 0.03 1 503 . 65 ASN HA H 4.56 0.03 1 504 . 65 ASN HB2 H 2.96 0.03 2 505 . 65 ASN HB3 H 3.05 0.03 2 506 . 65 ASN C C 175.91 0.3 1 507 . 65 ASN CA C 55.26 0.3 1 508 . 65 ASN CB C 39.58 0.3 1 509 . 65 ASN N N 116.34 0.3 1 510 . 66 GLU H H 7.56 0.03 1 511 . 66 GLU HA H 4.20 0.03 1 512 . 66 GLU HB3 H 2.18 0.03 2 513 . 66 GLU HG3 H 2.47 0.03 2 514 . 66 GLU C C 178.06 0.3 1 515 . 66 GLU CA C 57.12 0.3 1 516 . 66 GLU CB C 29.48 0.3 1 517 . 66 GLU CG C 35.84 0.3 1 518 . 66 GLU N N 117.35 0.3 1 519 . 67 MET H H 7.26 0.03 1 520 . 67 MET HA H 4.18 0.03 1 521 . 67 MET HB3 H 2.02 0.03 2 522 . 67 MET HG2 H 2.33 0.03 2 523 . 67 MET HG3 H 2.65 0.03 2 524 . 67 MET HE H 1.95 0.03 1 525 . 67 MET C C 175.74 0.3 1 526 . 67 MET CA C 57.15 0.3 1 527 . 67 MET CB C 33.96 0.3 1 528 . 67 MET CG C 32.26 0.3 1 529 . 67 MET CE C 17.15 0.3 1 530 . 67 MET N N 118.57 0.3 1 531 . 68 GLU H H 8.00 0.03 1 532 . 68 GLU HA H 4.00 0.03 1 533 . 68 GLU HB3 H 1.84 0.03 2 534 . 68 GLU HG3 H 2.22 0.03 2 535 . 68 GLU C C 177.30 0.3 1 536 . 68 GLU CA C 58.78 0.3 1 537 . 68 GLU CB C 29.51 0.3 1 538 . 68 GLU CG C 36.13 0.3 1 539 . 68 GLU N N 122.82 0.3 1 540 . 69 ASN H H 8.56 0.03 1 541 . 69 ASN HA H 4.83 0.03 1 542 . 69 ASN HB2 H 2.73 0.03 2 543 . 69 ASN HB3 H 3.20 0.03 2 544 . 69 ASN C C 174.75 0.3 1 545 . 69 ASN CA C 51.56 0.3 1 546 . 69 ASN CB C 37.99 0.3 1 547 . 69 ASN N N 117.53 0.3 1 548 . 70 THR H H 7.91 0.03 1 549 . 70 THR HA H 3.62 0.03 1 550 . 70 THR HB H 3.66 0.03 1 551 . 70 THR HG2 H 0.65 0.03 1 552 . 70 THR C C 174.47 0.3 1 553 . 70 THR CA C 66.40 0.3 1 554 . 70 THR CB C 69.33 0.3 1 555 . 70 THR N N 116.61 0.3 1 556 . 71 GLN H H 8.47 0.03 1 557 . 71 GLN HA H 3.93 0.03 1 558 . 71 GLN HB3 H 2.10 0.03 2 559 . 71 GLN HG3 H 2.37 0.03 2 560 . 71 GLN C C 177.21 0.3 1 561 . 71 GLN CA C 58.63 0.3 1 562 . 71 GLN CB C 28.81 0.3 1 563 . 71 GLN CG C 34.32 0.3 1 564 . 71 GLN N N 117.00 0.3 1 565 . 72 GLY H H 7.85 0.03 1 566 . 72 GLY HA2 H 4.04 0.03 2 567 . 72 GLY HA3 H 3.83 0.03 2 568 . 72 GLY C C 175.94 0.3 1 569 . 72 GLY CA C 46.61 0.3 1 570 . 72 GLY N N 106.00 0.3 1 571 . 73 CYS H H 7.82 0.03 1 572 . 73 CYS HA H 5.38 0.03 1 573 . 73 CYS HB2 H 3.33 0.03 2 574 . 73 CYS HB3 H 2.67 0.03 2 575 . 73 CYS CA C 52.58 0.3 1 576 . 73 CYS CB C 36.48 0.3 1 577 . 73 CYS N N 116.46 0.3 1 578 . 74 MET HA H 4.30 0.03 1 579 . 74 MET HB2 H 1.96 0.03 2 580 . 74 MET HB3 H 2.26 0.03 2 581 . 74 MET HG2 H 2.24 0.03 2 582 . 74 MET HG3 H 2.64 0.03 2 583 . 74 MET HE H 1.60 0.03 1 584 . 74 MET C C 177.99 0.3 1 585 . 74 MET CA C 57.24 0.3 1 586 . 74 MET CB C 31.00 0.3 1 587 . 74 MET CG C 31.65 0.3 1 588 . 74 MET CE C 16.50 0.3 1 589 . 75 CYS H H 8.89 0.03 1 590 . 75 CYS HA H 4.36 0.03 1 591 . 75 CYS HB3 H 3.01 0.03 2 592 . 75 CYS C C 175.68 0.3 1 593 . 75 CYS CA C 57.96 0.3 1 594 . 75 CYS CB C 35.56 0.3 1 595 . 75 CYS N N 115.37 0.3 1 596 . 76 GLU H H 8.74 0.03 1 597 . 76 GLU HA H 4.07 0.03 1 598 . 76 GLU HB2 H 1.86 0.03 2 599 . 76 GLU HB3 H 2.08 0.03 2 600 . 76 GLU HG3 H 2.28 0.03 2 601 . 76 GLU C C 179.19 0.3 1 602 . 76 GLU CA C 60.64 0.3 1 603 . 76 GLU CB C 28.14 0.3 1 604 . 76 GLU CG C 37.62 0.3 1 605 . 76 GLU N N 120.27 0.3 1 606 . 77 ALA H H 7.79 0.03 1 607 . 77 ALA HA H 4.02 0.03 1 608 . 77 ALA HB H 1.43 0.03 1 609 . 77 ALA C C 178.77 0.3 1 610 . 77 ALA CA C 55.70 0.3 1 611 . 77 ALA CB C 17.28 0.3 1 612 . 77 ALA N N 122.29 0.3 1 613 . 78 LEU H H 8.21 0.03 1 614 . 78 LEU HA H 4.30 0.03 1 615 . 78 LEU HD1 H 0.86 0.03 2 616 . 78 LEU HD2 H 0.76 0.03 2 617 . 78 LEU N N 116.26 0.3 1 618 . 79 GLN H H 8.79 0.03 1 619 . 79 GLN HA H 4.06 0.03 1 620 . 79 GLN HB2 H 2.09 0.03 2 621 . 79 GLN HB3 H 2.39 0.03 2 622 . 79 GLN HG2 H 2.33 0.03 2 623 . 79 GLN HG3 H 2.54 0.03 2 624 . 79 GLN C C 178.53 0.3 1 625 . 79 GLN CA C 59.22 0.3 1 626 . 79 GLN CB C 28.12 0.3 1 627 . 79 GLN CG C 34.25 0.3 1 628 . 79 GLN N N 117.09 0.3 1 629 . 80 GLN H H 7.93 0.03 1 630 . 80 GLN HA H 3.97 0.03 1 631 . 80 GLN HB3 H 2.11 0.03 2 632 . 80 GLN HG3 H 2.32 0.03 2 633 . 80 GLN C C 177.99 0.3 1 634 . 80 GLN CA C 58.60 0.3 1 635 . 80 GLN CB C 28.50 0.3 1 636 . 80 GLN CG C 34.10 0.3 1 637 . 80 GLN N N 119.81 0.3 1 638 . 81 ILE H H 7.99 0.03 1 639 . 81 ILE HA H 3.62 0.03 1 640 . 81 ILE HB H 2.17 0.03 1 641 . 81 ILE HG12 H 1.18 0.03 2 642 . 81 ILE HG13 H 1.45 0.03 2 643 . 81 ILE HG2 H 1.01 0.03 1 644 . 81 ILE HD1 H 0.82 0.03 1 645 . 81 ILE C C 177.49 0.3 1 646 . 81 ILE CA C 66.37 0.3 1 647 . 81 ILE CB C 37.60 0.3 1 648 . 81 ILE CG1 C 30.20 0.3 1 649 . 81 ILE CG2 C 18.66 0.3 1 650 . 81 ILE CD1 C 13.73 0.3 1 651 . 81 ILE N N 120.33 0.3 1 652 . 82 MET H H 7.83 0.03 1 653 . 82 MET HA H 4.14 0.03 1 654 . 82 MET HB3 H 2.23 0.03 2 655 . 82 MET HG3 H 2.79 0.03 2 656 . 82 MET HE H 2.03 0.03 1 657 . 82 MET C C 178.10 0.3 1 658 . 82 MET CA C 58.68 0.3 1 659 . 82 MET CB C 33.55 0.3 1 660 . 82 MET CG C 31.90 0.3 1 661 . 82 MET CE C 19.38 0.3 1 662 . 82 MET N N 117.13 0.3 1 663 . 83 GLU H H 8.49 0.03 1 664 . 83 GLU HA H 3.92 0.03 1 665 . 83 GLU HB3 H 2.10 0.03 2 666 . 83 GLU HG3 H 2.33 0.03 2 667 . 83 GLU C C 179.08 0.3 1 668 . 83 GLU CA C 59.43 0.3 1 669 . 83 GLU CB C 29.35 0.3 1 670 . 83 GLU CG C 36.16 0.3 1 671 . 83 GLU N N 119.50 0.3 1 672 . 84 ASN H H 8.38 0.03 1 673 . 84 ASN HA H 4.44 0.03 1 674 . 84 ASN HB2 H 2.92 0.03 2 675 . 84 ASN HB3 H 3.00 0.03 2 676 . 84 ASN C C 177.53 0.3 1 677 . 84 ASN CA C 54.83 0.3 1 678 . 84 ASN CB C 38.10 0.3 1 679 . 84 ASN N N 117.21 0.3 1 680 . 85 GLN H H 7.46 0.03 1 681 . 85 GLN HA H 4.36 0.03 1 682 . 85 GLN HB2 H 1.44 0.03 2 683 . 85 GLN HB3 H 2.12 0.03 2 684 . 85 GLN HG2 H 2.02 0.03 2 685 . 85 GLN HG3 H 2.28 0.03 2 686 . 85 GLN C C 177.17 0.3 1 687 . 85 GLN CA C 54.92 0.3 1 688 . 85 GLN CB C 29.89 0.3 1 689 . 85 GLN CG C 33.01 0.3 1 690 . 85 GLN N N 115.27 0.3 1 691 . 86 CYS H H 7.82 0.03 1 692 . 86 CYS HA H 3.92 0.03 1 693 . 86 CYS HB2 H 3.10 0.03 2 694 . 86 CYS HB3 H 3.28 0.03 2 695 . 86 CYS C C 175.74 0.3 1 696 . 86 CYS CA C 59.73 0.3 1 697 . 86 CYS CB C 40.17 0.3 1 698 . 86 CYS N N 118.40 0.3 1 699 . 87 ASP H H 8.60 0.03 1 700 . 87 ASP HA H 4.37 0.03 1 701 . 87 ASP HB3 H 2.63 0.03 2 702 . 87 ASP C C 177.04 0.3 1 703 . 87 ASP CA C 56.30 0.3 1 704 . 87 ASP CB C 40.08 0.3 1 705 . 87 ASP N N 117.29 0.3 1 706 . 88 ARG H H 7.71 0.03 1 707 . 88 ARG HA H 4.27 0.03 1 708 . 88 ARG HB2 H 1.82 0.03 2 709 . 88 ARG HB3 H 1.93 0.03 2 710 . 88 ARG HG3 H 1.69 0.03 2 711 . 88 ARG HD3 H 3.20 0.03 2 712 . 88 ARG C C 176.73 0.3 1 713 . 88 ARG CA C 56.23 0.3 1 714 . 88 ARG CB C 30.68 0.3 1 715 . 88 ARG CG C 27.35 0.3 1 716 . 88 ARG CD C 43.23 0.3 1 717 . 88 ARG N N 117.45 0.3 1 718 . 89 LEU H H 7.41 0.03 1 719 . 89 LEU HA H 4.34 0.03 1 720 . 89 LEU HD1 H 0.60 0.03 2 721 . 89 LEU HD2 H 0.34 0.03 2 722 . 89 LEU N N 119.99 0.3 1 723 . 90 GLN H H 8.05 0.03 1 724 . 90 GLN HA H 4.06 0.03 1 725 . 90 GLN HB2 H 1.70 0.03 2 726 . 90 GLN HB3 H 1.85 0.03 2 727 . 90 GLN HG2 H 2.36 0.03 1 728 . 90 GLN HG3 H 2.36 0.03 1 729 . 90 GLN C C 175.65 0.3 1 730 . 90 GLN CA C 58.13 0.3 1 731 . 90 GLN CB C 29.68 0.3 1 732 . 90 GLN CG C 33.98 0.3 1 733 . 90 GLN N N 120.39 0.3 1 734 . 91 ASP H H 7.51 0.03 1 735 . 91 ASP HA H 3.99 0.03 1 736 . 91 ASP CA C 53.40 0.3 1 737 . 91 ASP N N 116.24 0.3 1 738 . 93 GLN C C 175.07 0.3 1 739 . 94 MET H H 8.30 0.03 1 740 . 94 MET HA H 4.24 0.03 1 741 . 94 MET HB2 H 1.82 0.03 2 742 . 94 MET HB3 H 2.04 0.03 2 743 . 94 MET HG2 H 2.25 0.03 1 744 . 94 MET HG3 H 2.25 0.03 1 745 . 94 MET HE H 2.18 0.03 1 746 . 94 MET C C 178.49 0.3 1 747 . 94 MET CA C 56.55 0.3 1 748 . 94 MET CB C 33.85 0.3 1 749 . 94 MET CE C 17.54 0.3 1 750 . 94 MET N N 120.02 0.3 1 751 . 95 VAL H H 7.97 0.03 1 752 . 95 VAL HA H 3.54 0.03 1 753 . 95 VAL HB H 2.22 0.03 1 754 . 95 VAL HG1 H 1.01 0.03 2 755 . 95 VAL HG2 H 0.92 0.03 2 756 . 95 VAL C C 176.87 0.3 1 757 . 95 VAL CA C 67.58 0.3 1 758 . 95 VAL CB C 31.71 0.3 1 759 . 95 VAL CG1 C 23.78 0.3 2 760 . 95 VAL CG2 C 21.84 0.3 2 761 . 95 VAL N N 119.42 0.3 1 762 . 96 GLN H H 8.01 0.03 1 763 . 96 GLN HA H 3.76 0.03 1 764 . 96 GLN C C 178.04 0.3 1 765 . 96 GLN CA C 58.90 0.3 1 766 . 96 GLN CB C 29.94 0.3 1 767 . 96 GLN N N 117.64 0.3 1 768 . 97 GLN H H 8.06 0.03 1 769 . 97 GLN HA H 4.03 0.03 1 770 . 97 GLN HB2 H 2.13 0.03 2 771 . 97 GLN HB3 H 2.27 0.03 2 772 . 97 GLN HG2 H 2.49 0.03 2 773 . 97 GLN HG3 H 2.60 0.03 2 774 . 97 GLN C C 178.06 0.3 1 775 . 97 GLN CA C 59.34 0.3 1 776 . 97 GLN CB C 28.73 0.3 1 777 . 97 GLN CG C 34.06 0.3 1 778 . 97 GLN N N 120.17 0.3 1 779 . 98 PHE H H 8.77 0.03 1 780 . 98 PHE HA H 3.76 0.03 1 781 . 98 PHE HB2 H 3.05 0.03 2 782 . 98 PHE HB3 H 3.34 0.03 2 783 . 98 PHE HD1 H 7.09 0.03 1 784 . 98 PHE HD2 H 7.09 0.03 1 785 . 98 PHE HE1 H 7.17 0.03 1 786 . 98 PHE HE2 H 7.17 0.03 1 787 . 98 PHE HZ H 6.99 0.03 1 788 . 98 PHE C C 177.20 0.3 1 789 . 98 PHE CA C 61.99 0.3 1 790 . 98 PHE CB C 40.15 0.3 1 791 . 98 PHE N N 121.72 0.3 1 792 . 99 LYS H H 8.59 0.03 1 793 . 99 LYS HA H 3.84 0.03 1 794 . 99 LYS HB2 H 1.93 0.03 1 795 . 99 LYS HB3 H 1.93 0.03 1 796 . 99 LYS HG2 H 1.43 0.03 1 797 . 99 LYS HG3 H 1.43 0.03 1 798 . 99 LYS HD2 H 1.71 0.03 1 799 . 99 LYS HD3 H 1.71 0.03 1 800 . 99 LYS HE2 H 2.86 0.03 2 801 . 99 LYS HE3 H 2.98 0.03 2 802 . 99 LYS C C 178.06 0.3 1 803 . 99 LYS CA C 60.99 0.3 1 804 . 99 LYS CB C 32.96 0.3 1 805 . 99 LYS CG C 26.87 0.3 1 806 . 99 LYS CD C 30.19 0.3 1 807 . 99 LYS CE C 42.06 0.3 1 808 . 99 LYS N N 117.76 0.3 1 809 . 100 ARG H H 7.76 0.03 1 810 . 100 ARG HA H 3.96 0.03 1 811 . 100 ARG HB2 H 1.95 0.03 1 812 . 100 ARG HB3 H 1.95 0.03 1 813 . 100 ARG HG2 H 1.58 0.03 2 814 . 100 ARG HG3 H 1.79 0.03 2 815 . 100 ARG HD2 H 3.21 0.03 1 816 . 100 ARG HD3 H 3.21 0.03 1 817 . 100 ARG C C 179.57 0.3 1 818 . 100 ARG CA C 59.74 0.3 1 819 . 100 ARG CB C 29.83 0.3 1 820 . 100 ARG CG C 27.32 0.3 1 821 . 100 ARG CD C 43.32 0.3 1 822 . 100 ARG N N 118.31 0.3 1 823 . 101 GLU H H 7.97 0.03 1 824 . 101 GLU HA H 3.91 0.03 1 825 . 101 GLU HB2 H 1.98 0.03 2 826 . 101 GLU HB3 H 1.84 0.03 2 827 . 101 GLU HG3 H 2.27 0.03 2 828 . 101 GLU C C 180.07 0.3 1 829 . 101 GLU CA C 58.58 0.3 1 830 . 101 GLU CB C 29.53 0.3 1 831 . 101 GLU CG C 35.62 0.3 1 832 . 101 GLU N N 119.42 0.3 1 833 . 102 LEU H H 8.79 0.03 1 834 . 102 LEU HA H 3.84 0.03 1 835 . 102 LEU HD1 H 0.99 0.03 2 836 . 102 LEU HD2 H 0.87 0.03 2 837 . 102 LEU N N 122.52 0.3 1 838 . 103 MET H H 7.86 0.03 1 839 . 103 MET HA H 4.34 0.03 1 840 . 103 MET HB2 H 2.67 0.03 2 841 . 103 MET HB3 H 2.15 0.03 2 842 . 103 MET HG2 H 2.80 0.03 1 843 . 103 MET HG3 H 2.80 0.03 1 844 . 103 MET HE H 2.09 0.03 1 845 . 103 MET C C 177.81 0.3 1 846 . 103 MET CA C 56.52 0.3 1 847 . 103 MET CB C 31.11 0.3 1 848 . 103 MET CG C 32.47 0.3 1 849 . 103 MET CE C 16.32 0.3 1 850 . 103 MET N N 112.99 0.3 1 851 . 104 SER H H 7.53 0.03 1 852 . 104 SER HA H 4.72 0.03 1 853 . 104 SER HB2 H 3.94 0.03 2 854 . 104 SER HB3 H 4.13 0.03 2 855 . 104 SER C C 174.71 0.3 1 856 . 104 SER CA C 58.80 0.3 1 857 . 104 SER CB C 64.51 0.3 1 858 . 104 SER N N 113.75 0.3 1 859 . 105 LEU H H 7.71 0.03 1 860 . 105 LEU HA H 4.22 0.03 1 861 . 105 LEU HD1 H 0.99 0.03 2 862 . 105 LEU HD2 H 0.84 0.03 2 863 . 105 LEU N N 124.56 0.3 1 864 . 106 PRO HA H 3.97 0.03 1 865 . 106 PRO C C 178.80 0.3 1 866 . 106 PRO CA C 67.47 0.3 1 867 . 106 PRO CB C 30.31 0.3 1 868 . 106 PRO CG C 29.13 0.3 1 869 . 106 PRO CD C 48.68 0.3 1 870 . 107 GLN H H 8.22 0.03 1 871 . 107 GLN HA H 4.31 0.03 1 872 . 107 GLN HB3 H 2.19 0.03 2 873 . 107 GLN HG2 H 2.42 0.03 2 874 . 107 GLN HG3 H 2.56 0.03 2 875 . 107 GLN C C 180.39 0.3 1 876 . 107 GLN CA C 58.93 0.3 1 877 . 107 GLN CB C 28.42 0.3 1 878 . 107 GLN CG C 34.25 0.3 1 879 . 107 GLN N N 116.24 0.3 1 880 . 108 GLN H H 8.04 0.03 1 881 . 108 GLN HA H 4.02 0.03 1 882 . 108 GLN HB2 H 2.11 0.03 2 883 . 108 GLN HB3 H 2.30 0.03 2 884 . 108 GLN HG2 H 2.35 0.03 2 885 . 108 GLN HG3 H 2.61 0.03 2 886 . 108 GLN C C 177.66 0.3 1 887 . 108 GLN CA C 59.21 0.3 1 888 . 108 GLN CB C 28.59 0.3 1 889 . 108 GLN CG C 34.57 0.3 1 890 . 108 GLN N N 121.29 0.3 1 891 . 109 CYS H H 7.50 0.03 1 892 . 109 CYS HA H 4.74 0.03 1 893 . 109 CYS HB2 H 2.21 0.03 2 894 . 109 CYS HB3 H 3.03 0.03 2 895 . 109 CYS C C 173.72 0.3 1 896 . 109 CYS CA C 51.83 0.3 1 897 . 109 CYS CB C 36.86 0.3 1 898 . 109 CYS N N 114.15 0.3 1 899 . 110 ASN H H 7.82 0.03 1 900 . 110 ASN HA H 4.29 0.03 1 901 . 110 ASN HB2 H 2.71 0.03 2 902 . 110 ASN HB3 H 3.01 0.03 2 903 . 110 ASN C C 174.05 0.3 1 904 . 110 ASN CA C 54.79 0.3 1 905 . 110 ASN CB C 36.86 0.3 1 906 . 110 ASN N N 114.00 0.3 1 907 . 111 PHE H H 8.21 0.03 1 908 . 111 PHE HA H 4.89 0.03 1 909 . 111 PHE HB2 H 2.58 0.03 2 910 . 111 PHE HB3 H 3.27 0.03 2 911 . 111 PHE HD1 H 7.07 0.03 1 912 . 111 PHE HD2 H 7.07 0.03 1 913 . 111 PHE HE1 H 7.28 0.03 1 914 . 111 PHE HE2 H 7.28 0.03 1 915 . 111 PHE C C 175.38 0.3 1 916 . 111 PHE CA C 55.68 0.3 1 917 . 111 PHE CB C 40.49 0.3 1 918 . 111 PHE N N 117.07 0.3 1 919 . 112 ARG H H 8.63 0.03 1 920 . 112 ARG HA H 4.30 0.03 1 921 . 112 ARG HB3 H 1.72 0.03 2 922 . 112 ARG HG2 H 1.69 0.03 1 923 . 112 ARG HG3 H 1.69 0.03 1 924 . 112 ARG HD2 H 3.20 0.03 1 925 . 112 ARG HD3 H 3.20 0.03 1 926 . 112 ARG C C 176.42 0.3 1 927 . 112 ARG CA C 55.74 0.3 1 928 . 112 ARG CB C 30.80 0.3 1 929 . 112 ARG CG C 27.34 0.3 1 930 . 112 ARG CD C 43.35 0.3 1 931 . 112 ARG N N 119.99 0.3 1 932 . 113 ALA H H 8.58 0.03 1 933 . 113 ALA HA H 4.36 0.03 1 934 . 113 ALA HB H 1.40 0.03 1 935 . 113 ALA CA C 50.50 0.3 1 936 . 113 ALA CB C 17.69 0.3 1 937 . 113 ALA N N 125.98 0.3 1 938 . 114 PRO HA H 4.52 0.03 1 939 . 114 PRO HB2 H 1.89 0.03 2 940 . 114 PRO HB3 H 2.30 0.03 2 941 . 114 PRO HG2 H 1.97 0.03 1 942 . 114 PRO HG3 H 1.97 0.03 1 943 . 114 PRO HD2 H 3.72 0.03 1 944 . 114 PRO HD3 H 3.72 0.03 1 945 . 114 PRO C C 176.49 0.3 1 946 . 114 PRO CA C 62.54 0.3 1 947 . 114 PRO CB C 32.01 0.3 1 948 . 114 PRO CG C 27.34 0.3 1 949 . 114 PRO CD C 49.69 0.3 1 950 . 115 GLN H H 8.60 0.03 1 951 . 115 GLN HA H 4.17 0.03 1 952 . 115 GLN HB3 H 2.05 0.03 2 953 . 115 GLN HG3 H 2.42 0.03 2 954 . 115 GLN C C 175.91 0.3 1 955 . 115 GLN CA C 56.77 0.3 1 956 . 115 GLN CB C 29.53 0.3 1 957 . 115 GLN CG C 34.02 0.3 1 958 . 115 GLN N N 121.98 0.3 1 959 . 116 ARG H H 8.32 0.03 1 960 . 116 ARG HA H 4.21 0.03 1 961 . 116 ARG HB2 H 1.78 0.03 1 962 . 116 ARG HB3 H 1.78 0.03 1 963 . 116 ARG HG2 H 1.55 0.03 1 964 . 116 ARG HG3 H 1.55 0.03 1 965 . 116 ARG HD2 H 3.20 0.03 1 966 . 116 ARG HD3 H 3.20 0.03 1 967 . 116 ARG C C 174.96 0.3 1 968 . 116 ARG CA C 55.95 0.3 1 969 . 116 ARG CB C 30.08 0.3 1 970 . 116 ARG CG C 27.27 0.3 1 971 . 116 ARG CD C 43.33 0.3 1 972 . 116 ARG N N 118.69 0.3 1 973 . 117 CYS H H 8.48 0.03 1 974 . 117 CYS HA H 4.83 0.03 1 975 . 117 CYS HB2 H 2.75 0.03 1 976 . 117 CYS HB3 H 2.75 0.03 1 977 . 117 CYS C C 172.72 0.3 1 978 . 117 CYS CA C 54.47 0.3 1 979 . 117 CYS CB C 37.49 0.3 1 980 . 117 CYS N N 121.34 0.3 1 981 . 118 ASP H H 8.76 0.03 1 982 . 118 ASP HA H 4.66 0.03 1 983 . 118 ASP HB2 H 2.49 0.03 2 984 . 118 ASP HB3 H 2.75 0.03 2 985 . 118 ASP C C 176.03 0.3 1 986 . 118 ASP CA C 54.08 0.3 1 987 . 118 ASP CB C 40.87 0.3 1 988 . 118 ASP N N 127.92 0.3 1 989 . 119 LEU H H 8.38 0.03 1 990 . 119 LEU HA H 4.64 0.03 1 991 . 119 LEU HD1 H 0.89 0.03 2 992 . 119 LEU HD2 H 0.73 0.03 2 993 . 119 LEU N N 124.86 0.3 1 994 . 120 ASP H H 8.34 0.03 1 995 . 120 ASP HA H 4.67 0.03 1 996 . 120 ASP HB2 H 2.66 0.03 1 997 . 120 ASP HB3 H 2.66 0.03 1 998 . 120 ASP C C 176.64 0.3 1 999 . 120 ASP CA C 54.23 0.3 1 1000 . 120 ASP CB C 40.78 0.3 1 1001 . 120 ASP N N 120.46 0.3 1 1002 . 121 VAL H H 7.88 0.03 1 1003 . 121 VAL HA H 4.13 0.03 1 1004 . 121 VAL HB H 2.17 0.03 1 1005 . 121 VAL HG1 H 0.91 0.03 2 1006 . 121 VAL HG2 H 0.88 0.03 2 1007 . 121 VAL C C 176.42 0.3 1 1008 . 121 VAL CA C 62.16 0.3 1 1009 . 121 VAL CB C 32.58 0.3 1 1010 . 121 VAL CG1 C 21.51 0.3 2 1011 . 121 VAL CG2 C 20.41 0.3 2 1012 . 121 VAL N N 119.54 0.3 1 1013 . 122 SER H H 8.45 0.03 1 1014 . 122 SER HA H 4.36 0.03 1 1015 . 122 SER HB2 H 3.86 0.03 1 1016 . 122 SER HB3 H 3.86 0.03 1 1017 . 122 SER C C 176.47 0.3 1 1018 . 122 SER CA C 59.05 0.3 1 1019 . 122 SER CB C 63.48 0.3 1 1020 . 122 SER N N 118.63 0.3 1 1021 . 123 GLY H H 8.39 0.03 1 1022 . 123 GLY HA2 H 3.96 0.03 1 1023 . 123 GLY HA3 H 3.96 0.03 1 1024 . 123 GLY C C 175.10 0.3 1 1025 . 123 GLY CA C 45.89 0.3 1 1026 . 123 GLY N N 110.70 0.3 1 1027 . 124 GLY H H 8.23 0.03 1 1028 . 124 GLY HA2 H 3.96 0.03 1 1029 . 124 GLY HA3 H 3.96 0.03 1 1030 . 124 GLY C C 175.00 0.3 1 1031 . 124 GLY CA C 45.65 0.3 1 1032 . 124 GLY N N 108.55 0.3 1 1033 . 125 ARG H H 8.47 0.03 1 1034 . 125 ARG HA H 4.24 0.03 1 1035 . 125 ARG HB3 H 1.86 0.03 2 1036 . 125 ARG HG2 H 1.67 0.03 2 1037 . 125 ARG HG3 H 1.86 0.03 2 1038 . 125 ARG HD3 H 3.21 0.03 2 1039 . 125 ARG C C 176.72 0.3 1 1040 . 125 ARG CA C 57.44 0.3 1 1041 . 125 ARG CB C 30.73 0.3 1 1042 . 125 ARG CG C 27.60 0.3 1 1043 . 125 ARG CD C 43.29 0.3 1 1044 . 125 ARG N N 121.50 0.3 1 1045 . 126 CYS H H 8.56 0.03 1 1046 . 126 CYS HA H 4.63 0.03 1 1047 . 126 CYS HB2 H 3.01 0.03 2 1048 . 126 CYS HB3 H 3.40 0.03 2 1049 . 126 CYS C C 173.22 0.3 1 1050 . 126 CYS CA C 56.98 0.3 1 1051 . 126 CYS CB C 41.22 0.3 1 1052 . 126 CYS N N 117.13 0.3 1 1053 . 127 SER H H 7.58 0.03 1 1054 . 127 SER HA H 4.15 0.03 1 1055 . 127 SER HB2 H 3.81 0.03 1 1056 . 127 SER HB3 H 3.81 0.03 1 1057 . 127 SER CA C 60.33 0.3 1 1058 . 127 SER CB C 64.69 0.3 1 1059 . 127 SER N N 121.21 0.3 1 stop_ save_