data_6118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments of poplar phloem glutaredoxin ; _BMRB_accession_number 6118 _BMRB_flat_file_name bmr6118.str _Entry_type original _Submission_date 2004-03-01 _Accession_date 2004-03-01 _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 Noguera Valerie . . 2 Rouhier Nicolas . . 3 Krimm Isabelle . . 4 Jacquot Jean-Pierre . . 5 Lancelin Jean-Marc . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 563 "13C chemical shifts" 214 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-11-29 update BMRB 'updated citation' 2004-05-15 original author 'Original Release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignments of poplar phloem glutaredoxin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Noguera Valerie . . 2 Rouhier Nicolas . . 3 Krimm Isabelle . . 4 Jacquot Jean-Pierre . . 5 Lancelin Jean-Marc . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 219 _Page_last 220 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_Grx _Saveframe_category molecular_system _Mol_system_name glutaredoxin _Abbreviation_common Grx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Grx monomer' $Grx_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'thiol disulfide oxidoreductase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Grx_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common glutaredoxin _Abbreviation_common Grx _Molecular_mass 12383 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; AGSPEATFVKKTISSHQIVI FSKSYCPYCKKAKGVFKELN QTPHVVELDQREDGHDIQDA MSEIVGRRTVPQVFIDGKHI GGSDDTVEAYESGELAKLLG VASEQKDDFKLE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLY 3 SER 4 PRO 5 GLU 6 ALA 7 THR 8 PHE 9 VAL 10 LYS 11 LYS 12 THR 13 ILE 14 SER 15 SER 16 HIS 17 GLN 18 ILE 19 VAL 20 ILE 21 PHE 22 SER 23 LYS 24 SER 25 TYR 26 CYS 27 PRO 28 TYR 29 CYS 30 LYS 31 LYS 32 ALA 33 LYS 34 GLY 35 VAL 36 PHE 37 LYS 38 GLU 39 LEU 40 ASN 41 GLN 42 THR 43 PRO 44 HIS 45 VAL 46 VAL 47 GLU 48 LEU 49 ASP 50 GLN 51 ARG 52 GLU 53 ASP 54 GLY 55 HIS 56 ASP 57 ILE 58 GLN 59 ASP 60 ALA 61 MET 62 SER 63 GLU 64 ILE 65 VAL 66 GLY 67 ARG 68 ARG 69 THR 70 VAL 71 PRO 72 GLN 73 VAL 74 PHE 75 ILE 76 ASP 77 GLY 78 LYS 79 HIS 80 ILE 81 GLY 82 GLY 83 SER 84 ASP 85 ASP 86 THR 87 VAL 88 GLU 89 ALA 90 TYR 91 GLU 92 SER 93 GLY 94 GLU 95 LEU 96 ALA 97 LYS 98 LEU 99 LEU 100 GLY 101 VAL 102 ALA 103 SER 104 GLU 105 GLN 106 LYS 107 ASP 108 ASP 109 PHE 110 LYS 111 LEU 112 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 GB AAL90750 "glutaredoxin [Populus tremula x Populus tremuloides]" 100.00 139 100.00 100.00 3.27e-76 GB ABK93676 "unknown [Populus trichocarpa]" 97.32 136 99.08 99.08 1.93e-73 GB ABK96111 "unknown [Populus trichocarpa]" 97.32 136 99.08 99.08 1.93e-73 GB EEF03801 "hypothetical protein POPTR_0018s13330g [Populus trichocarpa]" 97.32 136 99.08 99.08 1.93e-73 REF XP_002325236 "hypothetical protein POPTR_0018s13330g [Populus trichocarpa]" 97.32 136 99.08 99.08 1.93e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Grx_monomer Poplar 3694 Eukaryota Viridiplantae Populus trichocarpa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Grx_monomer 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET-3d 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 $Grx_monomer 0.9 mM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Grx_monomer 0.9 mM '[U-13C ; U-15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Grx_monomer 0.9 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX-Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 0.2 pH temperature 301 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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 $sample_2 $sample_3 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Grx 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 ALA C C 176.8 0.1 1 2 . 1 ALA CA C 54.3 0.2 1 3 . 2 GLY H H 8.28 0.02 1 4 . 2 GLY C C 174.2 0.1 1 5 . 2 GLY CA C 45.5 0.2 1 6 . 2 GLY N N 108.0 0.1 1 7 . 3 SER H H 7.81 0.02 1 8 . 3 SER CA C 62.1 0.2 1 9 . 3 SER N N 118.5 0.1 1 10 . 4 PRO C C 179.9 0.1 1 11 . 4 PRO CA C 65.4 0.2 1 12 . 5 GLU H H 9.43 0.02 1 13 . 5 GLU HB2 H 2.05 0.02 2 14 . 5 GLU HB3 H 1.93 0.02 2 15 . 5 GLU HG2 H 2.38 0.02 2 16 . 5 GLU HG3 H 2.23 0.02 2 17 . 5 GLU C C 177.7 0.1 1 18 . 5 GLU CA C 60.5 0.2 1 19 . 5 GLU N N 119.4 0.1 1 20 . 6 ALA H H 8.11 0.02 1 21 . 6 ALA HA H 3.95 0.02 1 22 . 6 ALA HB H 1.54 0.02 1 23 . 6 ALA C C 180.1 0.1 1 24 . 6 ALA CA C 55.7 0.2 1 25 . 6 ALA N N 124.0 0.1 1 26 . 7 THR H H 8.11 0.02 1 27 . 7 THR HA H 4.32 0.02 1 28 . 7 THR HB H 3.84 0.02 1 29 . 7 THR HG2 H 1.25 0.02 1 30 . 7 THR C C 175.6 0.1 1 31 . 7 THR CA C 66.6 0.2 1 32 . 7 THR N N 115.6 0.1 1 33 . 8 PHE H H 8.20 0.02 1 34 . 8 PHE HA H 4.21 0.02 1 35 . 8 PHE HB2 H 3.31 0.02 2 36 . 8 PHE HB3 H 3.23 0.02 2 37 . 8 PHE HD1 H 7.18 0.02 1 38 . 8 PHE HD2 H 7.18 0.02 1 39 . 8 PHE HE1 H 7.28 0.02 1 40 . 8 PHE HE2 H 7.28 0.02 1 41 . 8 PHE HZ H 6.98 0.02 1 42 . 8 PHE C C 176.2 0.1 1 43 . 8 PHE CA C 61.7 0.2 1 44 . 8 PHE N N 122.3 0.1 1 45 . 9 VAL H H 8.42 0.02 1 46 . 9 VAL HA H 3.96 0.02 1 47 . 9 VAL HB H 2.10 0.02 1 48 . 9 VAL HG1 H 1.08 0.02 2 49 . 9 VAL HG2 H 0.61 0.02 2 50 . 9 VAL C C 176.7 0.1 1 51 . 9 VAL CA C 68.2 0.2 1 52 . 9 VAL N N 123.3 0.1 1 53 . 10 LYS H H 7.95 0.02 1 54 . 10 LYS HA H 3.95 0.02 1 55 . 10 LYS HB2 H 1.82 0.02 2 56 . 10 LYS HB3 H 1.63 0.02 2 57 . 10 LYS HG2 H 1.36 0.02 1 58 . 10 LYS HG3 H 1.36 0.02 1 59 . 10 LYS HD2 H 1.57 0.02 1 60 . 10 LYS HD3 H 1.57 0.02 1 61 . 10 LYS C C 179.4 0.1 1 62 . 10 LYS CA C 60.1 0.2 1 63 . 10 LYS N N 118.1 0.1 1 64 . 11 LYS H H 8.7 0.02 1 65 . 11 LYS HA H 3.93 0.02 1 66 . 11 LYS HB2 H 1.81 0.02 4 67 . 11 LYS HB3 H 1.73 0.02 4 68 . 11 LYS HG2 H 1.37 0.02 1 69 . 11 LYS HG3 H 1.37 0.02 1 70 . 11 LYS HD2 H 1.73 0.02 4 71 . 11 LYS HD3 H 1.73 0.02 4 72 . 11 LYS C C 179.5 0.1 1 73 . 11 LYS CA C 58.8 0.2 1 74 . 11 LYS N N 120.0 0.1 1 75 . 12 THR H H 8.04 0.02 1 76 . 12 THR HA H 3.97 0.02 1 77 . 12 THR HB H 3.52 0.02 1 78 . 12 THR HG2 H 0.88 0.02 1 79 . 12 THR C C 176.2 0.1 1 80 . 12 THR CA C 68.2 0.2 1 81 . 12 THR N N 118.5 0.1 1 82 . 13 ILE H H 7.83 0.02 1 83 . 13 ILE HA H 3.66 0.02 1 84 . 13 ILE HB H 1.58 0.02 1 85 . 13 ILE HG12 H 1.42 0.02 2 86 . 13 ILE HG13 H 0.88 0.02 2 87 . 13 ILE HG2 H 0.40 0.02 1 88 . 13 ILE HD1 H 0.26 0.02 1 89 . 13 ILE C C 176.5 0.1 1 90 . 13 ILE CA C 65.4 0.2 1 91 . 13 ILE N N 116.2 0.1 1 92 . 14 SER H H 7.32 0.02 1 93 . 14 SER HA H 4.39 0.02 1 94 . 14 SER HB2 H 3.94 0.02 2 95 . 14 SER HB3 H 3.86 0.02 2 96 . 14 SER C C 175.3 0.1 1 97 . 14 SER CA C 59.5 0.2 1 98 . 14 SER N N 110.8 0.1 1 99 . 15 SER H H 7.28 0.02 1 100 . 15 SER HA H 4.34 0.02 1 101 . 15 SER HB2 H 3.48 0.02 2 102 . 15 SER HB3 H 3.40 0.02 2 103 . 15 SER C C 175.6 0.1 1 104 . 15 SER CA C 59.4 0.2 1 105 . 15 SER N N 113.7 0.1 1 106 . 16 HIS H H 6.76 0.02 1 107 . 16 HIS HA H 4.62 0.02 1 108 . 16 HIS HB2 H 2.91 0.02 2 109 . 16 HIS HB3 H 2.38 0.02 2 110 . 16 HIS HD2 H 6.79 0.02 1 111 . 16 HIS HE1 H 7.51 0.02 1 112 . 16 HIS C C 174.6 0.1 1 113 . 16 HIS CA C 54.7 0.2 1 114 . 16 HIS N N 116.7 0.1 1 115 . 17 GLN HE21 H 7.63 0.02 2 116 . 17 GLN HE22 H 6.94 0.02 2 117 . 17 GLN C C 175.9 0.1 1 118 . 17 GLN CA C 59.8 0.2 1 119 . 17 GLN NE2 N 111.3 0.1 1 120 . 18 ILE H H 8.19 0.02 1 121 . 18 ILE HA H 4.95 0.02 1 122 . 18 ILE HB H 2.14 0.02 1 123 . 18 ILE HG12 H 1.45 0.02 2 124 . 18 ILE HG13 H 1.33 0.02 2 125 . 18 ILE HG2 H 0.87 0.02 1 126 . 18 ILE HD1 H 0.70 0.02 1 127 . 18 ILE C C 175.0 0.1 1 128 . 18 ILE CA C 59.8 0.2 1 129 . 18 ILE N N 115.6 0.1 1 130 . 19 VAL H H 9.03 0.02 1 131 . 19 VAL HA H 5.06 0.02 1 132 . 19 VAL HB H 1.8 0.02 1 133 . 19 VAL HG1 H 0.87 0.02 2 134 . 19 VAL HG2 H 0.38 0.02 2 135 . 19 VAL C C 174.6 0.1 1 136 . 19 VAL CA C 60.0 0.2 1 137 . 19 VAL N N 127.2 0.1 1 138 . 20 ILE H H 8.45 0.02 1 139 . 20 ILE HA H 5.07 0.02 1 140 . 20 ILE HB H 1.58 0.02 1 141 . 20 ILE HG12 H 1.35 0.02 1 142 . 20 ILE HG13 H 1.35 0.02 1 143 . 20 ILE HG2 H 0.78 0.02 1 144 . 20 ILE HD1 H 0.66 0.02 1 145 . 20 ILE C C 175.5 0.1 1 146 . 20 ILE CA C 60.0 0.2 1 147 . 20 ILE N N 123.5 0.1 1 148 . 21 PHE H H 9.01 0.02 1 149 . 21 PHE HA H 4.80 0.02 1 150 . 21 PHE HB2 H 3.18 0.02 2 151 . 21 PHE HB3 H 2.97 0.02 2 152 . 21 PHE HD1 H 7.00 0.02 1 153 . 21 PHE HD2 H 7.00 0.02 1 154 . 21 PHE HE1 H 7.41 0.02 1 155 . 21 PHE HE2 H 7.41 0.02 1 156 . 21 PHE HZ H 7.31 0.02 1 157 . 21 PHE C C 175.0 0.1 1 158 . 21 PHE CA C 59.1 0.2 1 159 . 21 PHE N N 126.7 0.1 1 160 . 22 SER H H 8.76 0.02 1 161 . 22 SER HA H 5.20 0.02 1 162 . 22 SER HB2 H 3.16 0.02 2 163 . 22 SER HB3 H 3.06 0.02 2 164 . 22 SER C C 175.2 0.1 1 165 . 22 SER CA C 56.1 0.2 1 166 . 22 SER N N 119.5 0.1 1 167 . 23 LYS H H 8.04 0.02 1 168 . 23 LYS HA H 4.77 0.02 1 169 . 23 LYS HB2 H 1.52 0.02 2 170 . 23 LYS HB3 H 1.45 0.02 2 171 . 23 LYS HG2 H 1.01 0.02 2 172 . 23 LYS HG3 H 0.92 0.02 2 173 . 23 LYS HD2 H 1.14 0.02 1 174 . 23 LYS HD3 H 1.14 0.02 1 175 . 23 LYS HE2 H 4.10 0.02 1 176 . 23 LYS HE3 H 4.10 0.02 1 177 . 23 LYS C C 180.3 0.1 1 178 . 23 LYS CA C 57.5 0.2 1 179 . 23 LYS N N 123.8 0.1 1 180 . 24 SER H H 9.90 0.02 1 181 . 24 SER HA H 4.6 0.02 1 182 . 24 SER HB2 H 3.76 0.02 2 183 . 24 SER HB3 H 3.69 0.02 2 184 . 24 SER C C 174.9 0.1 1 185 . 24 SER CA C 62.7 0.2 1 186 . 24 SER N N 122.0 0.1 1 187 . 25 TYR H H 6.37 0.02 1 188 . 25 TYR HA H 4.72 0.02 1 189 . 25 TYR HB2 H 3.40 0.02 2 190 . 25 TYR HB3 H 2.80 0.02 2 191 . 25 TYR HD1 H 7.02 0.02 1 192 . 25 TYR HD2 H 7.02 0.02 1 193 . 25 TYR HE1 H 6.95 0.02 1 194 . 25 TYR HE2 H 6.95 0.02 1 195 . 25 TYR C C 175.5 0.1 1 196 . 25 TYR CA C 54.6 0.2 1 197 . 25 TYR N N 115.7 0.1 1 198 . 26 CYS H H 6.79 0.02 1 199 . 26 CYS HA H 4.73 0.02 1 200 . 26 CYS HB2 H 2.85 0.02 2 201 . 26 CYS HB3 H 2.59 0.02 2 202 . 26 CYS CA C 57.0 0.2 1 203 . 26 CYS N N 128.7 0.1 1 204 . 27 PRO C C 179.8 0.1 1 205 . 27 PRO CA C 64.5 0.2 1 206 . 28 TYR H H 9.57 0.02 1 207 . 28 TYR HA H 4.28 0.02 1 208 . 28 TYR HB2 H 3.20 0.02 2 209 . 28 TYR HB3 H 2.98 0.02 2 210 . 28 TYR HD1 H 7.32 0.02 1 211 . 28 TYR HD2 H 7.32 0.02 1 212 . 28 TYR HE1 H 6.98 0.02 1 213 . 28 TYR HE2 H 6.98 0.02 1 214 . 28 TYR C C 180.0 0.1 1 215 . 28 TYR CA C 61.6 0.2 1 216 . 28 TYR N N 128.9 0.1 1 217 . 29 CYS H H 9.43 0.02 1 218 . 29 CYS HA H 3.98 0.02 1 219 . 29 CYS HB2 H 3.20 0.02 2 220 . 29 CYS HB3 H 3.07 0.02 2 221 . 29 CYS C C 177.2 0.1 1 222 . 29 CYS CA C 64.34 0.2 1 223 . 29 CYS N N 129.5 0.1 1 224 . 30 LYS H H 8.11 0.02 1 225 . 30 LYS HA H 3.92 0.02 1 226 . 30 LYS HB2 H 1.90 0.02 2 227 . 30 LYS HB3 H 1.77 0.02 2 228 . 30 LYS HG2 H 1.35 0.02 1 229 . 30 LYS HG3 H 1.35 0.02 1 230 . 30 LYS HD2 H 1.56 0.02 1 231 . 30 LYS HD3 H 1.56 0.02 1 232 . 30 LYS CA C 60.5 0.2 1 233 . 30 LYS N N 120.4 0.1 1 234 . 31 LYS H H 7.70 0.02 1 235 . 31 LYS HA H 4.09 0.02 1 236 . 31 LYS HB2 H 2.02 0.02 2 237 . 31 LYS HB3 H 1.92 0.02 2 238 . 31 LYS HG2 H 1.59 0.02 1 239 . 31 LYS HG3 H 1.59 0.02 1 240 . 31 LYS C C 178.6 0.1 1 241 . 31 LYS CA C 58.7 0.2 1 242 . 31 LYS N N 110.0 0.1 1 243 . 32 ALA H H 7.57 0.02 1 244 . 32 ALA HA H 3.95 0.02 1 245 . 32 ALA HB H 1.48 0.02 1 246 . 32 ALA C C 178.4 0.1 1 247 . 32 ALA CA C 55.5 0.2 1 248 . 32 ALA N N 120.3 0.1 1 249 . 33 LYS H H 8.26 0.02 1 250 . 33 LYS HA H 3.79 0.02 1 251 . 33 LYS HB2 H 1.88 0.02 4 252 . 33 LYS HB3 H 1.88 0.02 4 253 . 33 LYS HG2 H 1.46 0.02 1 254 . 33 LYS HG3 H 1.46 0.02 1 255 . 33 LYS HD2 H 1.88 0.02 4 256 . 33 LYS HD3 H 1.88 0.02 4 257 . 33 LYS C C 180.2 0.1 1 258 . 33 LYS CA C 60.5 0.2 1 259 . 33 LYS N N 114.9 0.1 1 260 . 34 GLY H H 8.24 0.02 1 261 . 34 GLY HA2 H 3.78 0.02 2 262 . 34 GLY HA3 H 3.95 0.02 2 263 . 34 GLY C C 176.1 0.1 1 264 . 34 GLY CA C 47.2 0.2 1 265 . 34 GLY N N 107.4 0.1 1 266 . 35 VAL H H 7.13 0.02 1 267 . 35 VAL HA H 3.15 0.02 1 268 . 35 VAL HB H 1.49 0.02 1 269 . 35 VAL HG1 H 0.54 0.02 2 270 . 35 VAL HG2 H 0.02 0.02 2 271 . 35 VAL C C 176.7 0.1 1 272 . 35 VAL CA C 65.4 0.2 1 273 . 35 VAL N N 119.9 0.1 1 274 . 36 PHE H H 6.60 0.02 1 275 . 36 PHE HA H 3.85 0.02 1 276 . 36 PHE HB2 H 3.01 0.02 2 277 . 36 PHE HB3 H 2.76 0.02 2 278 . 36 PHE HD1 H 7.04 0.02 1 279 . 36 PHE HD2 H 7.04 0.02 1 280 . 36 PHE HE1 H 7.24 0.02 1 281 . 36 PHE HE2 H 7.24 0.02 1 282 . 36 PHE HZ H 7.11 0.02 1 283 . 36 PHE C C 177.3 0.1 1 284 . 36 PHE CA C 62.9 0.2 1 285 . 36 PHE N N 113.8 0.1 1 286 . 37 LYS H H 7.54 0.02 1 287 . 37 LYS HA H 4.32 0.02 1 288 . 37 LYS HB2 H 2.05 0.02 2 289 . 37 LYS HB3 H 1.95 0.02 2 290 . 37 LYS HG2 H 1.53 0.02 1 291 . 37 LYS HG3 H 1.53 0.02 1 292 . 37 LYS HD2 H 1.76 0.02 1 293 . 37 LYS HD3 H 1.76 0.02 1 294 . 37 LYS C C 179.1 0.1 1 295 . 37 LYS CA C 59.4 0.2 1 296 . 37 LYS N N 121.0 0.1 1 297 . 38 GLU H H 7.67 0.02 1 298 . 38 GLU HA H 4.08 0.02 1 299 . 38 GLU HB2 H 2.00 0.02 2 300 . 38 GLU HB3 H 1.92 0.02 2 301 . 38 GLU HG2 H 2.31 0.02 2 302 . 38 GLU HG3 H 2.18 0.02 2 303 . 38 GLU C C 178.2 0.1 1 304 . 38 GLU CA C 58.9 0.2 1 305 . 38 GLU N N 120.6 0.1 1 306 . 39 LEU H H 7.03 0.02 1 307 . 39 LEU HA H 4.43 0.02 1 308 . 39 LEU HB2 H 1.78 0.02 1 309 . 39 LEU HB3 H 1.78 0.02 1 310 . 39 LEU HG H 1.72 0.02 1 311 . 39 LEU HD1 H 1.01 0.02 2 312 . 39 LEU HD2 H 0.64 0.02 2 313 . 39 LEU C C 175.8 0.1 1 314 . 39 LEU CA C 54.5 0.2 1 315 . 39 LEU N N 116.1 0.1 1 316 . 40 ASN H H 8.16 0.02 1 317 . 40 ASN HA H 4.43 0.02 1 318 . 40 ASN HB2 H 3.16 0.02 2 319 . 40 ASN HB3 H 2.82 0.02 2 320 . 40 ASN HD21 H 7.56 0.02 2 321 . 40 ASN HD22 H 6.82 0.02 2 322 . 40 ASN C C 174.3 0.1 1 323 . 40 ASN CA C 54.5 0.2 1 324 . 40 ASN N N 117.5 0.1 1 325 . 40 ASN ND2 N 112.7 0.1 1 326 . 41 GLN H H 8.04 0.02 1 327 . 41 GLN HA H 4.63 0.02 1 328 . 41 GLN HB2 H 2.17 0.02 2 329 . 41 GLN HB3 H 1.69 0.02 2 330 . 41 GLN HG2 H 2.45 0.02 1 331 . 41 GLN HG3 H 2.45 0.02 1 332 . 41 GLN HE21 H 7.27 0.02 2 333 . 41 GLN HE22 H 7.10 0.02 2 334 . 41 GLN C C 175.1 0.1 1 335 . 41 GLN CA C 53.2 0.2 1 336 . 41 GLN N N 114.3 0.1 1 337 . 41 GLN NE2 N 113.9 0.1 1 338 . 42 THR H H 8.09 0.02 1 339 . 42 THR CA C 61.5 0.2 1 340 . 42 THR N N 121.4 0.1 1 341 . 43 PRO C C 176.0 0.1 1 342 . 43 PRO CA C 59.6 0.2 1 343 . 44 HIS H H 8.48 0.02 1 344 . 44 HIS HA H 4.42 0.02 1 345 . 44 HIS HB2 H 2.93 0.02 2 346 . 44 HIS HB3 H 2.37 0.02 2 347 . 44 HIS HD2 H 6.79 0.02 1 348 . 44 HIS HE1 H 7.51 0.02 1 349 . 44 HIS C C 176.3 0.1 1 350 . 44 HIS CA C 56.7 0.2 1 351 . 44 HIS N N 123.0 0.1 1 352 . 45 VAL H H 7.93 0.02 1 353 . 45 VAL HA H 4.42 0.02 1 354 . 45 VAL HB H 1.71 0.02 1 355 . 45 VAL HG1 H 0.65 0.02 2 356 . 45 VAL HG2 H 0.56 0.02 2 357 . 45 VAL C C 175.6 0.1 1 358 . 45 VAL CA C 60.5 0.2 1 359 . 45 VAL N N 127.6 0.1 1 360 . 46 VAL H H 8.23 0.02 1 361 . 46 VAL HA H 3.89 0.02 1 362 . 46 VAL HB H 1.83 0.02 1 363 . 46 VAL HG1 H 0.99 0.02 2 364 . 46 VAL HG2 H 0.56 0.02 2 365 . 46 VAL C C 175.9 0.1 1 366 . 46 VAL CA C 60.7 0.2 1 367 . 46 VAL N N 128.4 0.1 1 368 . 47 GLU H H 8.35 0.02 1 369 . 47 GLU HA H 5.05 0.02 1 370 . 47 GLU HB2 H 1.73 0.02 1 371 . 47 GLU HB3 H 1.73 0.02 1 372 . 47 GLU HG2 H 2.06 0.02 2 373 . 47 GLU HG3 H 2.01 0.02 2 374 . 47 GLU C C 178.2 0.1 1 375 . 47 GLU CA C 53.3 0.2 1 376 . 47 GLU N N 126.6 0.1 1 377 . 48 LEU H H 9.84 0.02 1 378 . 48 LEU HA H 3.77 0.02 1 379 . 48 LEU HB2 H 1.78 0.02 1 380 . 48 LEU HB3 H 1.78 0.02 1 381 . 48 LEU HG H 1.54 0.02 1 382 . 48 LEU HD1 H 1.05 0.02 2 383 . 48 LEU HD2 H 0.94 0.02 2 384 . 48 LEU C C 177.5 0.1 1 385 . 48 LEU CA C 58.4 0.2 1 386 . 48 LEU N N 126.9 0.1 1 387 . 49 ASP H H 9.69 0.02 1 388 . 49 ASP HA H 4.66 0.02 1 389 . 49 ASP HB2 H 3.08 0.02 2 390 . 49 ASP HB3 H 2.69 0.02 2 391 . 49 ASP C C 176.1 0.1 1 392 . 49 ASP CA C 54.6 0.2 1 393 . 49 ASP N N 111.6 0.1 1 394 . 50 GLN H H 7.35 0.02 1 395 . 50 GLN HA H 4.47 0.02 1 396 . 50 GLN HB2 H 1.84 0.02 2 397 . 50 GLN HB3 H 1.67 0.02 2 398 . 50 GLN HG2 H 2.44 0.02 2 399 . 50 GLN HG3 H 2.31 0.02 2 400 . 50 GLN C C 174.5 0.1 1 401 . 50 GLN CA C 54.8 0.2 1 402 . 50 GLN N N 116.7 0.1 1 403 . 51 ARG H H 7.19 0.02 1 404 . 51 ARG HA H 4.75 0.02 1 405 . 51 ARG HB2 H 1.69 0.02 2 406 . 51 ARG HB3 H 1.65 0.02 2 407 . 51 ARG HG2 H 1.54 0.02 1 408 . 51 ARG HG3 H 1.54 0.02 1 409 . 51 ARG C C 174.6 0.1 1 410 . 51 ARG CA C 54.5 0.2 1 411 . 51 ARG N N 116.4 0.1 1 412 . 52 GLU H H 8.18 0.02 1 413 . 52 GLU C C 176.8 0.1 1 414 . 52 GLU CA C 58.9 0.2 1 415 . 52 GLU N N 122.4 0.1 1 416 . 53 ASP H H 8.54 0.02 1 417 . 53 ASP HA H 4.81 0.02 1 418 . 53 ASP HB2 H 3.12 0.02 2 419 . 53 ASP HB3 H 2.54 0.02 2 420 . 53 ASP C C 178.1 0.1 1 421 . 53 ASP CA C 52.7 0.2 1 422 . 53 ASP N N 116.7 0.1 1 423 . 54 GLY H H 7.89 0.02 1 424 . 54 GLY HA2 H 3.80 0.02 2 425 . 54 GLY HA3 H 3.48 0.02 2 426 . 54 GLY CA C 48.7 0.2 1 427 . 54 GLY N N 107.5 0.1 1 428 . 55 HIS C C 177.4 0.1 1 429 . 55 HIS CA C 55.6 0.2 1 430 . 56 ASP H H 7.50 0.02 1 431 . 56 ASP HA H 4.54 0.02 1 432 . 56 ASP HB2 H 3.18 0.02 2 433 . 56 ASP HB3 H 2.77 0.02 2 434 . 56 ASP C C 176.2 0.1 1 435 . 56 ASP CA C 55.6 0.2 1 436 . 56 ASP N N 118.8 0.1 1 437 . 57 ILE H H 8.39 0.02 1 438 . 57 ILE HA H 3.54 0.02 1 439 . 57 ILE HB H 1.96 0.02 1 440 . 57 ILE HG12 H 1.56 0.02 1 441 . 57 ILE HG13 H 1.56 0.02 1 442 . 57 ILE HG2 H 1.05 0.02 1 443 . 57 ILE HD1 H 0.92 0.02 1 444 . 57 ILE C C 177.0 0.1 1 445 . 57 ILE CA C 65.4 0.2 1 446 . 57 ILE N N 122.3 0.1 1 447 . 58 GLN H H 8.48 0.02 1 448 . 58 GLN HA H 3.75 0.02 1 449 . 58 GLN HB2 H 1.95 0.02 1 450 . 58 GLN HB3 H 1.95 0.02 1 451 . 58 GLN HG2 H 2.37 0.02 2 452 . 58 GLN HG3 H 2.23 0.02 2 453 . 58 GLN C C 178.3 0.1 1 454 . 58 GLN CA C 60.4 0.2 1 455 . 58 GLN N N 121.5 0.1 1 456 . 59 ASP H H 7.88 0.02 1 457 . 59 ASP HA H 4.34 0.02 1 458 . 59 ASP HB2 H 2.85 0.02 1 459 . 59 ASP HB3 H 2.74 0.02 1 460 . 59 ASP C C 179.0 0.1 1 461 . 59 ASP CA C 57.7 0.2 1 462 . 59 ASP N N 119.2 0.1 1 463 . 60 ALA H H 7.82 0.02 1 464 . 60 ALA HA H 4.17 0.02 1 465 . 60 ALA HB H 1.35 0.02 1 466 . 60 ALA C C 180.2 0.1 1 467 . 60 ALA CA C 55.1 0.2 1 468 . 60 ALA N N 123.9 0.01 1 469 . 61 MET H H 8.80 0.02 1 470 . 61 MET HA H 3.66 0.02 1 471 . 61 MET HB2 H 2.29 0.02 2 472 . 61 MET HB3 H 1.73 0.02 2 473 . 61 MET C C 178.1 0.1 1 474 . 61 MET CA C 59.1 0.2 1 475 . 61 MET N N 119.1 0.1 1 476 . 62 SER H H 8.17 0.02 1 477 . 62 SER HA H 4.16 0.02 1 478 . 62 SER HB2 H 3.95 0.02 2 479 . 62 SER HB3 H 3.75 0.02 2 480 . 62 SER C C 176.9 0.1 1 481 . 62 SER CA C 61.3 0.2 1 482 . 62 SER N N 115.6 0.1 1 483 . 63 GLU H H 7.47 0.02 1 484 . 63 GLU HA H 4.08 0.02 1 485 . 63 GLU HB2 H 2.21 0.02 2 486 . 63 GLU HB3 H 2.15 0.02 2 487 . 63 GLU HG2 H 2.39 0.02 1 488 . 63 GLU HG3 H 2.39 0.02 1 489 . 63 GLU C C 177.8 0.1 1 490 . 63 GLU CA C 58.8 0.2 1 491 . 63 GLU N N 121.2 0.1 1 492 . 64 ILE H H 7.50 0.02 1 493 . 64 ILE HA H 3.99 0.02 1 494 . 64 ILE HB H 1.79 0.02 1 495 . 64 ILE HG12 H 1.68 0.02 2 496 . 64 ILE HG13 H 1.17 0.02 2 497 . 64 ILE HG2 H 0.89 0.02 1 498 . 64 ILE HD1 H 0.74 0.02 1 499 . 64 ILE C C 177.7 0.1 1 500 . 64 ILE CA C 63.7 0.2 1 501 . 64 ILE N N 117.3 0.1 1 502 . 65 VAL H H 8.11 0.02 1 503 . 65 VAL HA H 4.31 0.02 1 504 . 65 VAL HB H 1.99 0.02 1 505 . 65 VAL HG1 H 0.68 0.02 2 506 . 65 VAL HG2 H 0.46 0.02 2 507 . 65 VAL C C 176.5 0.1 1 508 . 65 VAL CA C 61.5 0.2 1 509 . 65 VAL N N 110.5 0.1 1 510 . 66 GLY H H 7.98 0.02 1 511 . 66 GLY HA2 H 4.18 0.02 2 512 . 66 GLY HA3 H 3.89 0.02 2 513 . 66 GLY C C 173.2 0.1 1 514 . 66 GLY CA C 46.0 0.2 1 515 . 66 GLY N N 109.9 0.1 1 516 . 67 ARG H H 7.73 0.02 1 517 . 67 ARG C C 177.3 0.1 1 518 . 67 ARG CA C 57.3 0.2 1 519 . 67 ARG N N 125.7 0.1 1 520 . 68 ARG H H 7.90 0.02 1 521 . 68 ARG HA H 4.73 0.02 1 522 . 68 ARG C C 175.5 0.1 1 523 . 68 ARG CA C 55.8 0.2 1 524 . 68 ARG N N 121.4 0.1 1 525 . 69 THR H H 6.95 0.02 1 526 . 69 THR HA H 4.24 0.02 1 527 . 69 THR HB H 4.12 0.02 1 528 . 69 THR HG2 H 1.48 0.02 1 529 . 69 THR C C 174.2 0.1 1 530 . 69 THR CA C 60.9 0.2 1 531 . 69 THR N N 108.0 0.1 1 532 . 70 VAL H H 8.03 0.02 1 533 . 70 VAL HA H 4.45 0.02 1 534 . 70 VAL HB H 1.73 0.02 1 535 . 70 VAL HG1 H 1.22 0.02 2 536 . 70 VAL HG2 H 0.88 0.02 2 537 . 70 VAL CA C 58.2 0.2 1 538 . 70 VAL N N 110.9 0.1 1 539 . 71 PRO HA H 5.63 0.02 1 540 . 71 PRO HB2 H 2.78 0.02 2 541 . 71 PRO HB3 H 2.31 0.02 2 542 . 71 PRO HG2 H 1.73 0.02 1 543 . 71 PRO HG3 H 1.73 0.02 1 544 . 71 PRO HD2 H 3.63 0.02 1 545 . 71 PRO HD3 H 3.63 0.02 1 546 . 71 PRO C C 177.2 0.1 1 547 . 71 PRO CA C 61.6 0.2 1 548 . 72 GLN H H 7.86 0.02 1 549 . 72 GLN HA H 5.06 0.02 1 550 . 72 GLN HB2 H 1.74 0.02 1 551 . 72 GLN HB3 H 1.74 0.02 1 552 . 72 GLN HG2 H 2.31 0.02 1 553 . 72 GLN HG3 H 2.31 0.02 1 554 . 72 GLN HE21 H 7.54 0.02 2 555 . 72 GLN HE22 H 6.78 0.02 2 556 . 72 GLN C C 175.2 0.1 1 557 . 72 GLN CA C 55.1 0.2 1 558 . 72 GLN N N 114.1 0.1 1 559 . 72 GLN NE2 N 112.6 0.1 1 560 . 73 VAL H H 8.86 0.02 1 561 . 73 VAL HA H 5.08 0.02 1 562 . 73 VAL HB H 1.80 0.02 1 563 . 73 VAL HG1 H 0.97 0.02 2 564 . 73 VAL HG2 H 0.66 0.02 2 565 . 73 VAL C C 174.2 0.1 1 566 . 73 VAL CA C 62.0 0.2 1 567 . 73 VAL N N 124.4 0.1 1 568 . 74 PHE H H 9.52 0.02 1 569 . 74 PHE HA H 5.49 0.02 1 570 . 74 PHE HB2 H 2.96 0.02 2 571 . 74 PHE HB3 H 2.73 0.02 2 572 . 74 PHE HD1 H 6.78 0.02 1 573 . 74 PHE HD2 H 6.78 0.02 1 574 . 74 PHE HE1 H 7.26 0.02 1 575 . 74 PHE HE2 H 7.26 0.02 1 576 . 74 PHE HZ H 7.12 0.02 1 577 . 74 PHE C C 174.7 0.1 1 578 . 74 PHE CA C 56.1 0.2 1 579 . 74 PHE N N 127.2 0.1 1 580 . 75 ILE H H 8.98 0.02 1 581 . 75 ILE HA H 5.30 0.02 1 582 . 75 ILE HB H 1.75 0.02 1 583 . 75 ILE HG12 H 1.53 0.02 2 584 . 75 ILE HG13 H 1.26 0.02 2 585 . 75 ILE HG2 H 0.98 0.02 1 586 . 75 ILE HD1 H 0.85 0.02 1 587 . 75 ILE C C 177.1 0.1 1 588 . 75 ILE CA C 58.9 0.2 1 589 . 75 ILE N N 118.2 0.1 1 590 . 76 ASP H H 10.43 0.02 1 591 . 76 ASP HA H 4.61 0.02 1 592 . 76 ASP HB2 H 3.14 0.02 2 593 . 76 ASP HB3 H 2.90 0.02 2 594 . 76 ASP C C 175.7 0.1 1 595 . 76 ASP CA C 54.5 0.2 1 596 . 76 ASP N N 127.7 0.1 1 597 . 77 GLY H H 9.42 0.02 1 598 . 77 GLY HA2 H 4.20 0.02 2 599 . 77 GLY HA3 H 3.42 0.02 2 600 . 77 GLY C C 173.3 0.1 1 601 . 77 GLY CA C 45.3 0.2 1 602 . 77 GLY N N 104.6 0.1 1 603 . 78 LYS H H 8.23 0.02 1 604 . 78 LYS HA H 4.66 0.02 1 605 . 78 LYS HB2 H 2.00 0.02 2 606 . 78 LYS HB3 H 1.90 0.02 2 607 . 78 LYS HG2 H 1.50 0.02 2 608 . 78 LYS HG3 H 1.36 0.02 2 609 . 78 LYS HD2 H 1.73 0.02 1 610 . 78 LYS HD3 H 1.73 0.02 1 611 . 78 LYS HE2 H 2.97 0.02 1 612 . 78 LYS HE3 H 2.97 0.02 1 613 . 78 LYS C C 175.5 0.1 1 614 . 78 LYS CA C 54.8 0.2 1 615 . 78 LYS N N 121.9 0.1 1 616 . 79 HIS H H 9.04 0.02 1 617 . 79 HIS HA H 3.96 0.02 1 618 . 79 HIS HB2 H 3.06 0.02 2 619 . 79 HIS HB3 H 2.83 0.02 2 620 . 79 HIS C C 175.4 0.1 1 621 . 79 HIS CA C 56.3 0.2 1 622 . 79 HIS N N 125.7 0.1 1 623 . 80 ILE H H 8.66 0.02 1 624 . 80 ILE HA H 4.12 0.02 1 625 . 80 ILE HB H 1.74 0.02 1 626 . 80 ILE HG12 H 1.26 0.02 1 627 . 80 ILE HG13 H 1.26 0.02 1 628 . 80 ILE HG2 H 1.05 0.02 1 629 . 80 ILE HD1 H 0.66 0.02 1 630 . 80 ILE C C 175.0 0.1 1 631 . 80 ILE CA C 59.8 0.2 1 632 . 80 ILE N N 127.0 0.1 1 633 . 81 GLY H H 6.08 0.02 1 634 . 81 GLY HA2 H 3.96 0.02 1 635 . 81 GLY HA3 H 3.96 0.02 1 636 . 81 GLY C C 172.1 0.1 1 637 . 81 GLY CA C 44.1 0.2 1 638 . 81 GLY N N 104.0 0.1 1 639 . 82 GLY H H 8.57 0.02 1 640 . 82 GLY HA2 H 3.96 0.02 2 641 . 82 GLY HA3 H 3.82 0.02 2 642 . 82 GLY CA C 46.1 0.2 1 643 . 82 GLY N N 108.3 0.1 1 644 . 84 ASP C C 176.2 0.1 1 645 . 84 ASP CA C 55.1 0.2 1 646 . 85 ASP H H 7.80 0.02 1 647 . 85 ASP HA H 4.28 0.02 1 648 . 85 ASP HB2 H 2.73 0.02 2 649 . 85 ASP HB3 H 2.43 0.02 2 650 . 85 ASP C C 178.8 0.1 1 651 . 85 ASP CA C 57.8 0.2 1 652 . 85 ASP N N 116.7 0.1 1 653 . 86 THR H H 7.93 0.02 1 654 . 86 THR HA H 4.22 0.02 1 655 . 86 THR HB H 3.57 0.02 1 656 . 86 THR HG2 H 1.03 0.02 1 657 . 86 THR C C 175.1 0.1 1 658 . 86 THR CA C 68.2 0.2 1 659 . 86 THR N N 118.1 0.1 1 660 . 87 VAL H H 8.13 0.02 1 661 . 87 VAL HA H 4.15 0.02 1 662 . 87 VAL HB H 2.12 0.02 1 663 . 87 VAL HG1 H 0.98 0.02 2 664 . 87 VAL HG2 H 0.91 0.02 2 665 . 87 VAL C C 177.9 0.1 1 666 . 87 VAL CA C 67.5 0.2 1 667 . 87 VAL N N 122.3 0.1 1 668 . 88 GLU H H 8.39 0.02 1 669 . 88 GLU HA H 4.09 0.02 1 670 . 88 GLU HB2 H 2.07 0.02 1 671 . 88 GLU HB3 H 2.07 0.02 1 672 . 88 GLU HG2 H 2.39 0.02 2 673 . 88 GLU HG3 H 2.29 0.02 2 674 . 88 GLU C C 179.2 0.1 1 675 . 88 GLU CA C 59.8 0.2 1 676 . 88 GLU N N 120.1 0.1 1 677 . 89 ALA H H 7.89 0.02 1 678 . 89 ALA HA H 4.32 0.02 1 679 . 89 ALA HB H 1.39 0.02 1 680 . 89 ALA C C 180.2 0.1 1 681 . 89 ALA CA C 54.2 0.2 1 682 . 89 ALA N N 121.0 0.1 1 683 . 90 TYR H H 9.38 0.02 1 684 . 90 TYR HA H 4.36 0.02 1 685 . 90 TYR HB2 H 3.38 0.02 2 686 . 90 TYR HB3 H 2.98 0.02 2 687 . 90 TYR HD1 H 6.97 0.02 1 688 . 90 TYR HD2 H 6.97 0.02 1 689 . 90 TYR HE1 H 6.74 0.02 1 690 . 90 TYR HE2 H 6.74 0.02 1 691 . 90 TYR C C 179.3 0.1 1 692 . 90 TYR CA C 59.6 0.2 1 693 . 90 TYR N N 121.3 0.1 1 694 . 91 GLU H H 8.90 0.02 1 695 . 91 GLU HA H 3.60 0.02 1 696 . 91 GLU HB2 H 2.06 0.02 2 697 . 91 GLU HB3 H 2.00 0.02 2 698 . 91 GLU HG2 H 2.62 0.02 2 699 . 91 GLU HG3 H 2.23 0.02 2 700 . 91 GLU C C 178.1 0.1 1 701 . 91 GLU CA C 59.3 0.2 1 702 . 91 GLU N N 121.1 0.1 1 703 . 92 SER H H 8.24 0.02 1 704 . 92 SER HA H 4.36 0.02 1 705 . 92 SER HB2 H 4.08 0.02 2 706 . 92 SER HB3 H 4.01 0.02 2 707 . 92 SER C C 176.1 0.1 1 708 . 92 SER CA C 59.1 0.2 1 709 . 92 SER N N 111.7 0.1 1 710 . 93 GLY H H 7.47 0.02 1 711 . 93 GLY HA2 H 4.41 0.02 2 712 . 93 GLY HA3 H 3.93 0.02 2 713 . 93 GLY C C 174.6 0.1 1 714 . 93 GLY CA C 45.2 0.2 1 715 . 93 GLY N N 109.9 0.1 1 716 . 94 GLU H H 8.22 0.02 1 717 . 94 GLU HA H 4.05 0.02 1 718 . 94 GLU HB2 H 2.00 0.02 1 719 . 94 GLU HB3 H 2.00 0.02 1 720 . 94 GLU HG2 H 2.29 0.02 2 721 . 94 GLU HG3 H 2.26 0.02 2 722 . 94 GLU C C 178.9 0.1 1 723 . 94 GLU CA C 58.9 0.2 1 724 . 94 GLU N N 123.0 0.1 1 725 . 95 LEU H H 7.94 0.02 1 726 . 95 LEU HA H 3.93 0.02 1 727 . 95 LEU HB2 H 1.62 0.02 1 728 . 95 LEU HB3 H 1.62 0.02 1 729 . 95 LEU HG H 1.41 0.02 1 730 . 95 LEU HD1 H 0.82 0.02 2 731 . 95 LEU HD2 H 0.58 0.02 2 732 . 95 LEU C C 178.0 0.1 1 733 . 95 LEU CA C 58.2 0.2 1 734 . 95 LEU N N 119.0 0.01 1 735 . 96 ALA H H 8.10 0.02 1 736 . 96 ALA HA H 3.90 0.02 1 737 . 96 ALA HB H 1.41 0.02 1 738 . 96 ALA C C 180.0 0.1 1 739 . 96 ALA CA C 55.3 0.2 1 740 . 96 ALA N N 118.7 0.1 1 741 . 97 LYS H H 7.23 0.02 1 742 . 97 LYS HA H 4.09 0.02 1 743 . 97 LYS HB2 H 1.94 0.02 4 744 . 97 LYS HB3 H 1.94 0.02 4 745 . 97 LYS HG2 H 1.40 0.02 1 746 . 97 LYS HG3 H 1.40 0.02 1 747 . 97 LYS HD2 H 1.69 0.02 4 748 . 97 LYS HD3 H 1.69 0.02 4 749 . 97 LYS HE2 H 2.96 0.02 1 750 . 97 LYS HE3 H 2.96 0.02 1 751 . 97 LYS C C 179.9 0.1 1 752 . 97 LYS CA C 59.4 0.2 1 753 . 97 LYS N N 117.1 0.1 1 754 . 98 LEU H H 8.26 0.02 1 755 . 98 LEU HA H 4.14 0.02 1 756 . 98 LEU HB2 H 2.00 0.02 2 757 . 98 LEU HB3 H 1.88 0.02 2 758 . 98 LEU HG H 1.53 0.02 1 759 . 98 LEU HD1 H 0.90 0.02 1 760 . 98 LEU HD2 H 0.90 0.02 1 761 . 98 LEU C C 179.2 0.1 1 762 . 98 LEU CA C 57.5 0.2 1 763 . 98 LEU N N 120.5 0.1 1 764 . 99 LEU H H 7.75 0.02 1 765 . 99 LEU HA H 4.22 0.02 1 766 . 99 LEU HB2 H 1.84 0.02 1 767 . 99 LEU HB3 H 1.84 0.02 1 768 . 99 LEU HG H 1.61 0.02 1 769 . 99 LEU HD1 H 0.97 0.02 2 770 . 99 LEU HD2 H 0.90 0.02 2 771 . 99 LEU C C 177.2 0.1 1 772 . 99 LEU CA C 55.1 0.2 1 773 . 99 LEU N N 115.8 0.1 1 774 . 100 GLY H H 7.78 0.02 1 775 . 100 GLY HA2 H 4.09 0.02 2 776 . 100 GLY HA3 H 3.99 0.02 2 777 . 100 GLY C C 174.7 0.1 1 778 . 100 GLY CA C 46.2 0.2 1 779 . 100 GLY N N 108.2 0.1 1 780 . 101 VAL H H 7.85 0.02 1 781 . 101 VAL HA H 4.21 0.02 1 782 . 101 VAL HB H 2.16 0.02 1 783 . 101 VAL HG1 H 0.97 0.02 1 784 . 101 VAL HG2 H 0.97 0.02 1 785 . 101 VAL C C 175.8 0.1 1 786 . 101 VAL CA C 61.7 0.2 1 787 . 101 VAL N N 117.3 0.1 1 788 . 102 ALA H H 8.24 0.02 1 789 . 102 ALA HA H 4.36 0.02 1 790 . 102 ALA HB H 1.37 0.02 1 791 . 102 ALA C C 177.5 0.1 1 792 . 102 ALA CA C 52.3 0.2 1 793 . 102 ALA N N 127.4 0.1 1 794 . 103 SER H H 8.25 0.02 1 795 . 103 SER HA H 4.37 0.02 1 796 . 103 SER HB2 H 3.84 0.02 2 797 . 103 SER HB3 H 3.69 0.02 2 798 . 103 SER C C 174.6 0.1 1 799 . 103 SER CA C 58.4 0.2 1 800 . 103 SER N N 115.3 0.1 1 801 . 104 GLU H H 8.43 0.02 1 802 . 104 GLU HA H 4.41 0.02 1 803 . 104 GLU HB2 H 2.05 0.02 2 804 . 104 GLU HB3 H 1.93 0.02 2 805 . 104 GLU C C 176.2 0.1 1 806 . 104 GLU CA C 56.6 0.2 1 807 . 104 GLU N N 122.8 0.1 1 808 . 105 GLN H H 8.38 0.02 1 809 . 105 GLN HA H 4.33 0.02 1 810 . 105 GLN HB2 H 2.07 0.02 2 811 . 105 GLN HB3 H 1.96 0.02 2 812 . 105 GLN HG2 H 2.34 0.02 2 813 . 105 GLN HG3 H 2.26 0.02 2 814 . 105 GLN HE21 H 7.12 0.02 2 815 . 105 GLN HE22 H 6.87 0.02 2 816 . 105 GLN C C 175.7 0.1 1 817 . 105 GLN CA C 56.0 0.2 1 818 . 105 GLN N N 122.0 0.1 1 819 . 105 GLN NE2 N 111.2 0.1 1 820 . 106 LYS H H 8.37 0.02 1 821 . 106 LYS HA H 4.32 0.02 1 822 . 106 LYS HB2 H 1.84 0.02 4 823 . 106 LYS HB3 H 1.74 0.02 4 824 . 106 LYS HG2 H 1.39 0.02 1 825 . 106 LYS HG3 H 1.39 0.02 1 826 . 106 LYS HD2 H 1.74 0.02 4 827 . 106 LYS HD3 H 1.74 0.02 4 828 . 106 LYS C C 176.2 0.1 1 829 . 106 LYS CA C 56.2 0.2 1 830 . 106 LYS N N 123.4 0.1 1 831 . 107 ASP H H 8.35 0.02 1 832 . 107 ASP HA H 4.57 0.02 1 833 . 107 ASP HB2 H 2.60 0.02 2 834 . 107 ASP HB3 H 2.54 0.02 2 835 . 107 ASP C C 175.8 0.1 1 836 . 107 ASP CA C 54.5 0.2 1 837 . 107 ASP N N 121.7 0.1 1 838 . 108 ASP H H 8.21 0.02 1 839 . 108 ASP HA H 4.51 0.02 1 840 . 108 ASP HB2 H 2.56 0.02 2 841 . 108 ASP HB3 H 2.49 0.02 2 842 . 108 ASP C C 175.8 0.1 1 843 . 108 ASP CA C 54.4 0.2 1 844 . 108 ASP N N 120.6 0.1 1 845 . 109 PHE H H 8.05 0.02 1 846 . 109 PHE HA H 4.55 0.02 1 847 . 109 PHE HB2 H 3.09 0.02 2 848 . 109 PHE HB3 H 3.04 0.02 2 849 . 109 PHE HD1 H 7.23 0.02 1 850 . 109 PHE HD2 H 7.23 0.02 1 851 . 109 PHE HE1 H 7.33 0.02 1 852 . 109 PHE HE2 H 7.33 0.02 1 853 . 109 PHE HZ H 7.13 0.02 1 854 . 109 PHE C C 175.2 0.1 1 855 . 109 PHE CA C 57.9 0.2 1 856 . 109 PHE N N 120.3 0.1 1 857 . 110 LYS H H 8.00 0.02 1 858 . 110 LYS HA H 4.27 0.02 1 859 . 110 LYS HB2 H 1.77 0.02 1 860 . 110 LYS HB3 H 1.77 0.02 1 861 . 110 LYS HG2 H 1.32 0.02 1 862 . 110 LYS HG3 H 1.32 0.02 1 863 . 110 LYS HD2 H 1.66 0.02 1 864 . 110 LYS HD3 H 1.66 0.02 1 865 . 110 LYS HE2 H 2.97 0.02 1 866 . 110 LYS HE3 H 2.97 0.02 1 867 . 110 LYS C C 175.6 0.1 1 868 . 110 LYS CA C 55.9 0.2 1 869 . 110 LYS N N 123.6 0.1 1 870 . 111 LEU H H 8.26 0.02 1 871 . 111 LEU HA H 4.31 0.02 1 872 . 111 LEU HB2 H 1.75 0.02 1 873 . 111 LEU HB3 H 1.75 0.02 1 874 . 111 LEU HG H 1.61 0.02 1 875 . 111 LEU C C 176.3 0.1 1 876 . 111 LEU CA C 55.4 0.2 1 877 . 111 LEU N N 124.7 0.1 1 878 . 112 GLU H H 7.82 0.02 1 879 . 112 GLU HA H 4.11 0.02 1 880 . 112 GLU HB2 H 2.03 0.02 2 881 . 112 GLU HB3 H 1.87 0.02 2 882 . 112 GLU HG2 H 2.15 0.02 1 883 . 112 GLU HG3 H 2.15 0.02 1 884 . 112 GLU CA C 57.8 0.2 1 885 . 112 GLU N N 126.4 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 71 '70,67,66' '256,255,252,251' '748,747,744,743' '827,826,823,822' stop_ save_