data_4648 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Dynamics of an Open B-sheet, Glycolytic Enzyme-monomeric 23.7 kDa Phosphoglycerate Mutase from Schizosaccharomyces pombe ; _BMRB_accession_number 4648 _BMRB_flat_file_name bmr4648.str _Entry_type original _Submission_date 2000-10-04 _Accession_date 2001-03-16 _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 Uhrinova S. . . 2 Uhrin D. . . 3 Nairn J. . . 4 Price N. C. . 5 Fothergill-Gilmore L. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 967 "13C chemical shifts" 615 "15N chemical shifts" 188 "coupling constants" 203 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-05-09 original author . stop_ _Original_release_date 2001-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Dynamics of an Open B-sheet, Glycolytic Enzyme-monomeric 23.7 kDa Phosphoglycerate Mutase from Schizosaccharomyces pombe ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 11237600 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uhrinova S. . . 2 Uhrin D. . . 3 Nairn J. . . 4 Price N. C. . 5 Fothergill-Gilmore L. A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 306 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 275 _Page_last 290 _Year 2001 _Details . loop_ _Keyword 'open B-sheet-helices' stop_ save_ ################################## # Molecular system description # ################################## save_system_Phosphoglycerate_Mutase _Saveframe_category molecular_system _Mol_system_name 'Phosphoglycerate Mutase (E.C.5.4.2.1)' _Abbreviation_common 'Phosphoglycerate Mutase (E.C.5.4.2.1)' _Enzyme_commission_number 5.4.2.1 loop_ _Mol_system_component_name _Mol_label 'Phosphoglycerate Mutase' $Phosphoglycerate_Mutase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Phosphoglycerate_Mutase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Phosphoglycerate Mutase' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 211 _Mol_residue_sequence ; MTTEAAPNLLVLTRHGESEW NKLNLFTGWKDPALSETGIK EAKLGGERLKSRGYKFDIAF TSALQRAQKTCQIILEEVGE PNLETIKSEKLNERYYGDLQ GLNKDDARKKWGAEQVQIWR RSYDIAPPNGESLKDTAERV LPYYKSTIVPHILKGEKVLI AAHGNSLRALIMDLEGLTGD QIVKRELATGVPIVYHLDKD GKYVSKELIDN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 THR 4 GLU 5 ALA 6 ALA 7 PRO 8 ASN 9 LEU 10 LEU 11 VAL 12 LEU 13 THR 14 ARG 15 HIS 16 GLY 17 GLU 18 SER 19 GLU 20 TRP 21 ASN 22 LYS 23 LEU 24 ASN 25 LEU 26 PHE 27 THR 28 GLY 29 TRP 30 LYS 31 ASP 32 PRO 33 ALA 34 LEU 35 SER 36 GLU 37 THR 38 GLY 39 ILE 40 LYS 41 GLU 42 ALA 43 LYS 44 LEU 45 GLY 46 GLY 47 GLU 48 ARG 49 LEU 50 LYS 51 SER 52 ARG 53 GLY 54 TYR 55 LYS 56 PHE 57 ASP 58 ILE 59 ALA 60 PHE 61 THR 62 SER 63 ALA 64 LEU 65 GLN 66 ARG 67 ALA 68 GLN 69 LYS 70 THR 71 CYS 72 GLN 73 ILE 74 ILE 75 LEU 76 GLU 77 GLU 78 VAL 79 GLY 80 GLU 81 PRO 82 ASN 83 LEU 84 GLU 85 THR 86 ILE 87 LYS 88 SER 89 GLU 90 LYS 91 LEU 92 ASN 93 GLU 94 ARG 95 TYR 96 TYR 97 GLY 98 ASP 99 LEU 100 GLN 101 GLY 102 LEU 103 ASN 104 LYS 105 ASP 106 ASP 107 ALA 108 ARG 109 LYS 110 LYS 111 TRP 112 GLY 113 ALA 114 GLU 115 GLN 116 VAL 117 GLN 118 ILE 119 TRP 120 ARG 121 ARG 122 SER 123 TYR 124 ASP 125 ILE 126 ALA 127 PRO 128 PRO 129 ASN 130 GLY 131 GLU 132 SER 133 LEU 134 LYS 135 ASP 136 THR 137 ALA 138 GLU 139 ARG 140 VAL 141 LEU 142 PRO 143 TYR 144 TYR 145 LYS 146 SER 147 THR 148 ILE 149 VAL 150 PRO 151 HIS 152 ILE 153 LEU 154 LYS 155 GLY 156 GLU 157 LYS 158 VAL 159 LEU 160 ILE 161 ALA 162 ALA 163 HIS 164 GLY 165 ASN 166 SER 167 LEU 168 ARG 169 ALA 170 LEU 171 ILE 172 MET 173 ASP 174 LEU 175 GLU 176 GLY 177 LEU 178 THR 179 GLY 180 ASP 181 GLN 182 ILE 183 VAL 184 LYS 185 ARG 186 GLU 187 LEU 188 ALA 189 THR 190 GLY 191 VAL 192 PRO 193 ILE 194 VAL 195 TYR 196 HIS 197 LEU 198 ASP 199 LYS 200 ASP 201 GLY 202 LYS 203 TYR 204 VAL 205 SER 206 LYS 207 GLU 208 LEU 209 ILE 210 ASP 211 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1FZT "Solution Structure And Dynamics Of An Open B-Sheet, Glycolytic Enzyme-Monomeric 23.7 Kda Phosphoglycerate Mutase From Schizosac" 100.00 211 100.00 100.00 1.55e-151 EMBL CAA53154 "phosphoglycerate mutase [Schizosaccharomyces pombe]" 100.00 211 100.00 100.00 1.55e-151 EMBL CAA97363 "monomeric 2,3-bisphosphoglycerate (BPG)-dependent phosphoglycerate mutase (PGAM), Gpm1 [Schizosaccharomyces pombe]" 100.00 211 100.00 100.00 1.55e-151 REF NP_594889 "monomeric 2,3-bisphosphoglycerate (BPG)-dependent phosphoglycerate mutase (PGAM), Gpm1 [Schizosaccharomyces pombe 972h-]" 100.00 211 100.00 100.00 1.55e-151 SP P36623 "RecName: Full=Phosphoglycerate mutase; Short=PGAM; AltName: Full=BPG-dependent PGAM; AltName: Full=MPGM; AltName: Full=Phosphog" 100.00 211 100.00 100.00 1.55e-151 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Phosphoglycerate_Mutase Yeast 4932 Eukaryota Fungi Schizosaccharomyces pombe 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 $Phosphoglycerate_Mutase . . . . . . 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 $Phosphoglycerate_Mutase 1 mM . 'sodium acetate' 200 mM . 'ammonium sulphate' 200 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version Felix95 loop_ _Task processing stop_ _Details 'Biosym Technologies' save_ save_XEASY _Saveframe_category software _Name XEASY _Version XEASY(1995) loop_ _Task 'data analysis' stop_ _Details 'Bartels et al.' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement stop_ _Details Brunger save_ save_model-free _Saveframe_category software _Name model-free _Version 'extended model, 1995' loop_ _Task 'data analysis' stop_ _Details 'Mandel et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . pH temperature 310 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation . C 13 . ppm . . . . . . $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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 'Phosphoglycerate Mutase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 THR N N 118.1 . . 2 . 2 THR H H 7.90 . . 3 . 2 THR CA C 61.5 . . 4 . 2 THR HA H 4.48 . . 5 . 2 THR CB C 69.7 . . 6 . 2 THR HB H 4.33 . . 7 . 2 THR CG2 C 21.4 . . 8 . 2 THR HG2 H 1.21 . . 9 . 3 THR N N 114.0 . . 10 . 3 THR H H 7.83 . . 11 . 3 THR CA C 60.5 . . 12 . 3 THR HA H 4.48 . . 13 . 3 THR CB C 70.8 . . 14 . 3 THR HB H 4.30 . . 15 . 3 THR CG2 C 21.4 . . 16 . 3 THR HG2 H 1.10 . . 17 . 4 GLU N N 121.4 . . 18 . 4 GLU H H 8.40 . . 19 . 4 GLU CA C 57.6 . . 20 . 4 GLU HA H 4.00 . . 21 . 4 GLU CB C 29.3 . . 22 . 4 GLU HB2 H 1.96 . . 23 . 4 GLU HB3 H 1.96 . . 24 . 4 GLU CG C 36.2 . . 25 . 4 GLU HG2 H 2.21 . . 26 . 4 GLU HG3 H 2.21 . . 27 . 5 ALA N N 121.2 . . 28 . 5 ALA H H 8.17 . . 29 . 5 ALA CA C 51.7 . . 30 . 5 ALA HA H 4.13 . . 31 . 5 ALA CB C 19.03 . . 32 . 5 ALA HB H 1.28 . . 33 . 6 ALA N N 120.1 . . 34 . 6 ALA H H 7.95 . . 35 . 6 ALA CA C 49.0 . . 36 . 6 ALA HA H 4.78 . . 37 . 6 ALA CB C 18.5 . . 38 . 6 ALA HB H 1.14 . . 39 . 7 PRO CA C 63.8 . . 40 . 7 PRO HA H 4.61 . . 41 . 7 PRO CB C 32.5 . . 42 . 7 PRO HB2 H 2.29 . . 43 . 7 PRO HB3 H 2.04 . . 44 . 7 PRO CG C 25.9 . . 45 . 7 PRO HG2 H 2.03 . . 46 . 7 PRO CD C 49.8 . . 47 . 7 PRO HD2 H 3.73 . . 48 . 7 PRO HD3 H 3.55 . . 49 . 8 ASN N N 116.8 . . 50 . 8 ASN H H 7.97 . . 51 . 8 ASN CA C 52.35 . . 52 . 8 ASN HA H 5.367 . . 53 . 8 ASN CB C 41.06 . . 54 . 8 ASN HB2 H 2.51 . . 55 . 8 ASN HB3 H 2.43 . . 56 . 9 LEU N N 128.3 . . 57 . 9 LEU H H 9.55 . . 58 . 9 LEU CA C 55.25 . . 59 . 9 LEU HA H 5.14 . . 60 . 9 LEU CB C 48.2 . . 61 . 9 LEU HB2 H 1.40 . . 62 . 9 LEU HB3 H 1.84 . . 63 . 9 LEU CD1 C 24.8 . . 64 . 9 LEU HD1 H 0.79 . . 65 . 9 LEU CD2 C 25.2 . . 66 . 9 LEU HD2 H 0.78 . . 67 . 10 LEU N N 126.6 . . 68 . 10 LEU H H 8.35 . . 69 . 10 LEU CA C 52.9 . . 70 . 10 LEU HA H 5.26 . . 71 . 10 LEU CB C 47.42 . . 72 . 10 LEU HB2 H 1.40 . . 73 . 10 LEU HB3 H 1.84 . . 74 . 10 LEU CG C 26.8 . . 75 . 10 LEU CD1 C 22.7 . . 76 . 10 LEU HD1 H 0.91 . . 77 . 10 LEU CD2 C 26.56 . . 78 . 10 LEU HD2 H 0.87 . . 79 . 11 VAL N N 126.1 . . 80 . 11 VAL H H 9.27 . . 81 . 11 VAL CA C 60.46 . . 82 . 11 VAL HA H 5.24 . . 83 . 11 VAL CB C 33.1 . . 84 . 11 VAL HB H 1.99 . . 85 . 11 VAL CG1 C 21.05 . . 86 . 11 VAL HG1 H 0.72 . . 87 . 11 VAL CG2 C 23.08 . . 88 . 11 VAL HG2 H 1.017 . . 89 . 12 LEU N N 124.7 . . 90 . 12 LEU H H 9.38 . . 91 . 12 LEU CA C 52.64 . . 92 . 12 LEU HA H 5.26 . . 93 . 12 LEU CB C 43.95 . . 94 . 12 LEU HB2 H 1.98 . . 95 . 12 LEU HB3 H 1.42 . . 96 . 12 LEU CG C 26.7 . . 97 . 12 LEU HG H 1.84 . . 98 . 12 LEU CD1 C 24.5 . . 99 . 12 LEU HD1 H 0.78 . . 100 . 12 LEU CD2 C 26.2 . . 101 . 12 LEU HD2 H 0.84 . . 102 . 13 THR N N 113.5 . . 103 . 13 THR H H 8.71 . . 104 . 13 THR CA C 60.9 . . 105 . 13 THR HA H 4.52 . . 106 . 13 THR CB C 71.77 . . 107 . 13 THR HB H 3.61 . . 108 . 13 THR CG2 C 20.76 . . 109 . 13 THR HG2 H 0.86 . . 110 . 14 ARG N N 126.1 . . 111 . 14 ARG H H 8.75 . . 112 . 14 ARG CA C 53.4 . . 113 . 14 ARG HA H 4.34 . . 114 . 14 ARG CB C 31.5 . . 115 . 14 ARG HB2 H 1.67 . . 116 . 15 HIS N N 119.3 . . 117 . 15 HIS H H 7.00 . . 118 . 15 HIS CA C 54.96 . . 119 . 15 HIS HA H 4.48 . . 120 . 15 HIS CB C 31.1 . . 121 . 15 HIS HB2 H 3.20 . . 122 . 15 HIS HB3 H 2.74 . . 123 . 15 HIS CD2 C 118.1 . . 124 . 15 HIS HD2 H 6.44 . . 125 . 16 GLY N N 106.5 . . 126 . 16 GLY H H 8.76 . . 127 . 16 GLY CA C 43.67 . . 128 . 16 GLY HA2 H 4.36 . . 129 . 16 GLY HA3 H 3.96 . . 130 . 17 GLU N N 122.57 . . 131 . 17 GLU H H 8.60 . . 132 . 17 GLU CA C 58.2 . . 133 . 17 GLU HA H 4.15 . . 134 . 17 GLU CB C 31.4 . . 135 . 17 GLU HB2 H 1.95 . . 136 . 17 GLU HB3 H 1.83 . . 137 . 17 GLU CG C 37.29 . . 138 . 17 GLU HG2 H 2.16 . . 139 . 17 GLU HG3 H 2.54 . . 140 . 18 SER N N 121.4 . . 141 . 18 SER H H 9.24 . . 142 . 18 SER CA C 56.41 . . 143 . 18 SER HA H 5.30 . . 144 . 18 SER CB C 66.7 . . 145 . 18 SER HB2 H 4.08 . . 146 . 18 SER HB3 H 3.77 . . 147 . 19 GLU N N 118.17 . . 148 . 19 GLU H H 9.21 . . 149 . 19 GLU CA C 59.01 . . 150 . 19 GLU HA H 4.28 . . 151 . 19 GLU CB C 30.1 . . 152 . 19 GLU HB2 H 2.31 . . 153 . 19 GLU HB3 H 2.03 . . 154 . 19 GLU HG2 H 2.25 . . 155 . 19 GLU HG3 H 2.27 . . 156 . 20 TRP HA H 4.77 . . 157 . 20 TRP HE1 H 10.14 . . 158 . 20 TRP HE3 H 7.59 . . 159 . 20 TRP CA C 58.5 . . 160 . 22 LYS HA H 4.13 . . 161 . 22 LYS CB C 31.5 . . 162 . 22 LYS HB2 H 1.84 . . 163 . 22 LYS HB3 H 1.52 . . 164 . 22 LYS CG C 24.5 . . 165 . 22 LYS HG2 H 1.48 . . 166 . 22 LYS CD C 29.0 . . 167 . 22 LYS CE C 41.7 . . 168 . 22 LYS HE2 H 3.02 . . 169 . 22 LYS HE3 H 3.02 . . 170 . 23 LEU N N 116.57 . . 171 . 23 LEU H H 6.92 . . 172 . 23 LEU CA C 55.09 . . 173 . 23 LEU HA H 4.26 . . 174 . 23 LEU CB C 42.79 . . 175 . 23 LEU HB2 H 1.53 . . 176 . 23 LEU HB3 H 1.50 . . 177 . 23 LEU CG C 26.9 . . 178 . 23 LEU HG H 1.74 . . 179 . 23 LEU CD1 C 21.63 . . 180 . 23 LEU HD1 H 0.82 . . 181 . 23 LEU CD2 C 25.0 . . 182 . 23 LEU HD2 H 0.77 . . 183 . 24 ASN N N 115.8 . . 184 . 24 ASN H H 7.84 . . 185 . 24 ASN CA C 53.3 . . 186 . 24 ASN HA H 4.34 . . 187 . 24 ASN CB C 38.16 . . 188 . 24 ASN HB2 H 2.51 . . 189 . 24 ASN HB3 H 3.30 . . 190 . 24 ASN HD21 H 6.59 . . 191 . 24 ASN HD22 H 7.33 . . 192 . 25 LEU N N 114.9 . . 193 . 25 LEU H H 7.31 . . 194 . 25 LEU CA C 52.93 . . 195 . 25 LEU HA H 4.79 . . 196 . 25 LEU CB C 43.4 . . 197 . 25 LEU HB2 H 1.22 . . 198 . 25 LEU HB3 H 0.57 . . 199 . 25 LEU CG C 26.3 . . 200 . 25 LEU CD1 C 21.63 . . 201 . 25 LEU HD1 H 0.29 . . 202 . 25 LEU CD2 C 22.79 . . 203 . 25 LEU HD2 H -0.51 . . 204 . 26 PHE N N 119.4 . . 205 . 26 PHE H H 8.13 . . 206 . 26 PHE CA C 58.1 . . 207 . 26 PHE HA H 4.59 . . 208 . 26 PHE CB C 39.0 . . 209 . 26 PHE HB2 H 2.07 . . 210 . 26 PHE HB3 H 3.25 . . 211 . 26 PHE CD1 C 132.9 . . 212 . 26 PHE HD1 H 7.07 . . 213 . 26 PHE HD2 H 7.07 . . 214 . 26 PHE HE1 H 6.69 . . 215 . 26 PHE HE2 H 6.69 . . 216 . 27 THR N N 121.1 . . 217 . 27 THR H H 8.79 . . 218 . 27 THR CA C 65.4 . . 219 . 27 THR HA H 4.30 . . 220 . 27 THR CB C 68.3 . . 221 . 27 THR HB H 4.47 . . 222 . 27 THR CG2 C 24.3 . . 223 . 27 THR HG2 H 0.90 . . 224 . 28 GLY N N 109.13 . . 225 . 28 GLY H H 9.46 . . 226 . 28 GLY CA C 47.3 . . 227 . 28 GLY HA2 H 4.47 . . 228 . 28 GLY HA3 H 4.30 . . 229 . 29 TRP H H 7.67 . . 230 . 30 LYS N N 117.7 . . 231 . 30 LYS H H 7.79 . . 232 . 30 LYS CA C 56.1 . . 233 . 30 LYS HA H 4.31 . . 234 . 30 LYS CB C 30.6 . . 235 . 31 ASP N N 116.3 . . 236 . 31 ASP H H 8.08 . . 237 . 31 ASP CA C 52.6 . . 238 . 31 ASP HA H 4.27 . . 239 . 31 ASP CB C 43.2 . . 240 . 31 ASP HB2 H 1.75 . . 241 . 32 PRO CA C 62.5 . . 242 . 32 PRO HA H 4.26 . . 243 . 32 PRO CB C 32.1 . . 244 . 32 PRO CG C 26.7 . . 245 . 33 ALA N N 122.29 . . 246 . 33 ALA H H 8.46 . . 247 . 33 ALA CA C 51.19 . . 248 . 33 ALA HA H 4.06 . . 249 . 33 ALA CB C 19.85 . . 250 . 33 ALA HB H 1.35 . . 251 . 34 LEU N N 118.1 . . 252 . 34 LEU H H 8.31 . . 253 . 34 LEU CA C 55.2 . . 254 . 34 LEU HA H 4.32 . . 255 . 34 LEU CB C 43.3 . . 256 . 34 LEU HB2 H 1.50 . . 257 . 34 LEU HB3 H 1.69 . . 258 . 34 LEU CG C 26.6 . . 259 . 34 LEU CD1 C 24.5 . . 260 . 34 LEU HD1 H 0.78 . . 261 . 34 LEU CD2 C 24.3 . . 262 . 34 LEU HD2 H 0.73 . . 263 . 35 SER N N 118.5 . . 264 . 35 SER H H 8.78 . . 265 . 35 SER CA C 56.4 . . 266 . 35 SER HA H 4.71 . . 267 . 35 SER CB C 66.20 . . 268 . 35 SER HB2 H 3.50 . . 269 . 35 SER HB3 H 4.49 . . 270 . 36 GLU N N 120.01 . . 271 . 36 GLU H H 9.10 . . 272 . 36 GLU CA C 60.14 . . 273 . 36 GLU HA H 4.00 . . 274 . 36 GLU CB C 28.9 . . 275 . 36 GLU HB2 H 2.11 . . 276 . 36 GLU HB3 H 2.11 . . 277 . 36 GLU CG C 36.2 . . 278 . 36 GLU HG2 H 2.39 . . 279 . 36 GLU HG3 H 2.39 . . 280 . 37 THR N N 117.49 . . 281 . 37 THR H H 7.99 . . 282 . 37 THR CA C 66.26 . . 283 . 37 THR HA H 3.94 . . 284 . 37 THR CB C 68.29 . . 285 . 37 THR HB H 4.03 . . 286 . 37 THR CG2 C 21.7 . . 287 . 37 THR HG2 H 1.15 . . 288 . 38 GLY N N 112.56 . . 289 . 38 GLY H H 7.97 . . 290 . 38 GLY CA C 47.9 . . 291 . 38 GLY HA2 H 4.24 . . 292 . 38 GLY HA3 H 4.48 . . 293 . 39 ILE N N 125.2 . . 294 . 39 ILE H H 8.50 . . 295 . 39 ILE CA C 65.10 . . 296 . 39 ILE HA H 3.62 . . 297 . 39 ILE CB C 37.87 . . 298 . 39 ILE HB H 2.01 . . 299 . 39 ILE CG1 C 29.1 . . 300 . 39 ILE HG12 H 1.64 . . 301 . 39 ILE HG13 H 1.90 . . 302 . 39 ILE CG2 C 16.42 . . 303 . 39 ILE HG2 H 0.91 . . 304 . 39 ILE CD1 C 12.94 . . 305 . 39 ILE HD1 H 0.80 . . 306 . 40 LYS N N 120.2 . . 307 . 40 LYS H H 7.59 . . 308 . 40 LYS CA C 59.4 . . 309 . 40 LYS HA H 3.94 . . 310 . 40 LYS CB C 31.5 . . 311 . 40 LYS HB2 H 1.81 . . 312 . 40 LYS CD C 29.4 . . 313 . 40 LYS CG C 25.1 . . 314 . 40 LYS CE C 41.9 . . 315 . 41 GLU N N 119.14 . . 316 . 41 GLU H H 8.57 . . 317 . 41 GLU CA C 59.4 . . 318 . 41 GLU HA H 3.92 . . 319 . 41 GLU CB C 29.9 . . 320 . 41 GLU HB2 H 1.88 . . 321 . 41 GLU HB3 H 2.03 . . 322 . 41 GLU CG C 37.1 . . 323 . 41 GLU HG2 H 2.53 . . 324 . 41 GLU HG3 H 2.32 . . 325 . 42 ALA N N 121.8 . . 326 . 42 ALA H H 7.81 . . 327 . 42 ALA CA C 54.67 . . 328 . 42 ALA HA H 4.10 . . 329 . 42 ALA CB C 19.32 . . 330 . 42 ALA HB H 1.68 . . 331 . 43 LYS N N 119.1 . . 332 . 43 LYS H H 8.33 . . 333 . 43 LYS CA C 59.7 . . 334 . 43 LYS CB C 32.5 . . 335 . 43 LYS CE C 41.7 . . 336 . 43 LYS CG C 25.4 . . 337 . 43 LYS CD C 29.4 . . 338 . 44 LEU N N 119.5 . . 339 . 44 LEU H H 8.07 . . 340 . 44 LEU CA C 57.1 . . 341 . 44 LEU HA H 4.22 . . 342 . 44 LEU CB C 41.8 . . 343 . 44 LEU HB2 H 1.71 . . 344 . 44 LEU HB3 H 1.53 . . 345 . 44 LEU CD1 C 23.3 . . 346 . 44 LEU HD1 H 0.94 . . 347 . 44 LEU CD2 C 24.6 . . 348 . 44 LEU HD2 H 0.90 . . 349 . 45 GLY N N 105.5 . . 350 . 45 GLY H H 7.97 . . 351 . 45 GLY CA C 47.1 . . 352 . 45 GLY HA2 H 3.69 . . 353 . 45 GLY HA3 H 3.69 . . 354 . 46 GLY N N 106.8 . . 355 . 46 GLY H H 8.49 . . 356 . 46 GLY CA C 48.4 . . 357 . 46 GLY HA2 H 3.85 . . 358 . 46 GLY HA3 H 3.58 . . 359 . 47 GLU N N 123.6 . . 360 . 47 GLU H H 9.08 . . 361 . 47 GLU CA C 59.4 . . 362 . 47 GLU HA H 4.04 . . 363 . 47 GLU CB C 29.3 . . 364 . 47 GLU HB2 H 2.25 . . 365 . 47 GLU CG C 36.3 . . 366 . 47 GLU HG2 H 2.46 . . 367 . 47 GLU HG3 H 2.44 . . 368 . 48 ARG N N 120.2 . . 369 . 48 ARG H H 8.34 . . 370 . 48 ARG CA C 59.4 . . 371 . 48 ARG HA H 4.10 . . 372 . 48 ARG CB C 30.1 . . 373 . 49 LEU N N 119.8 . . 374 . 49 LEU H H 7.98 . . 375 . 49 LEU CA C 57.7 . . 376 . 49 LEU HA H 4.12 . . 377 . 49 LEU CB C 41.9 . . 378 . 49 LEU HB2 H 2.21 . . 379 . 49 LEU HB3 H 1.33 . . 380 . 49 LEU CD1 C 23.67 . . 381 . 49 LEU HD1 H 0.62 . . 382 . 49 LEU CD2 C 25.5 . . 383 . 49 LEU HD2 H 0.83 . . 384 . 50 LYS N N 122.2 . . 385 . 50 LYS H H 8.68 . . 386 . 50 LYS CA C 58.8 . . 387 . 50 LYS HA H 4.24 . . 388 . 50 LYS CB C 31.5 . . 389 . 50 LYS HB2 H 2.11 . . 390 . 50 LYS HB3 H 1.89 . . 391 . 50 LYS CG C 24.2 . . 392 . 50 LYS HG2 H 1.45 . . 393 . 50 LYS CD C 28.8 . . 394 . 50 LYS HD2 H 1.75 . . 395 . 50 LYS CE C 42.4 . . 396 . 50 LYS HE2 H 2.98 . . 397 . 50 LYS HE3 H 2.98 . . 398 . 51 SER N N 116.28 . . 399 . 51 SER H H 8.49 . . 400 . 51 SER CA C 61.5 . . 401 . 51 SER HA H 4.23 . . 402 . 51 SER CB C 62.78 . . 403 . 51 SER HB2 H 4.09 . . 404 . 51 SER HB3 H 4.09 . . 405 . 52 ARG N N 117.7 . . 406 . 52 ARG H H 7.13 . . 407 . 52 ARG CA C 54.9 . . 408 . 52 ARG HA H 4.35 . . 409 . 52 ARG CB C 30.9 . . 410 . 52 ARG HB2 H 1.77 . . 411 . 52 ARG HB3 H 1.68 . . 412 . 52 ARG CG C 27.5 . . 413 . 52 ARG CD C 43.0 . . 414 . 52 ARG HD2 H 3.28 . . 415 . 52 ARG HD3 H 3.12 . . 416 . 53 GLY N N 107.2 . . 417 . 53 GLY H H 7.96 . . 418 . 53 GLY CA C 45.2 . . 419 . 53 GLY HA2 H 3.91 . . 420 . 53 GLY HA3 H 3.74 . . 421 . 54 TYR N N 118.0 . . 422 . 54 TYR H H 7.32 . . 423 . 54 TYR CA C 59.4 . . 424 . 54 TYR HA H 4.02 . . 425 . 54 TYR CB C 38.6 . . 426 . 54 TYR HB2 H 2.45 . . 427 . 54 TYR HB3 H 2.19 . . 428 . 54 TYR HD1 H 6.97 . . 429 . 54 TYR HD2 H 6.97 . . 430 . 54 TYR HE1 H 6.67 . . 431 . 54 TYR HE2 H 6.67 . . 432 . 55 LYS N N 117.9 . . 433 . 55 LYS H H 7.29 . . 434 . 55 LYS CA C 54.3 . . 435 . 55 LYS HA H 3.90 . . 436 . 55 LYS CB C 35.8 . . 437 . 55 LYS HB2 H 1.59 . . 438 . 55 LYS HB3 H 1.21 . . 439 . 55 LYS CG C 24.5 . . 440 . 55 LYS HG2 H 1.50 . . 441 . 55 LYS CD C 29.4 . . 442 . 55 LYS CE C 42.2 . . 443 . 55 LYS HE2 H 2.90 . . 444 . 55 LYS HE3 H 2.90 . . 445 . 56 PHE N N 116.1 . . 446 . 56 PHE H H 8.39 . . 447 . 56 PHE CA C 56.6 . . 448 . 56 PHE HA H 4.84 . . 449 . 56 PHE CB C 41.4 . . 450 . 56 PHE HB2 H 2.34 . . 451 . 56 PHE HB3 H 2.34 . . 452 . 56 PHE CD1 C 132.3 . . 453 . 56 PHE HD1 H 6.95 . . 454 . 56 PHE HD2 H 6.95 . . 455 . 57 ASP N N 120.1 . . 456 . 57 ASP H H 10.03 . . 457 . 57 ASP CA C 55.83 . . 458 . 57 ASP HA H 5.02 . . 459 . 57 ASP CB C 44.1 . . 460 . 57 ASP HB2 H 2.95 . . 461 . 57 ASP HB3 H 2.49 . . 462 . 58 ILE N N 117.2 . . 463 . 58 ILE H H 7.85 . . 464 . 58 ILE CA C 60.3 . . 465 . 58 ILE HA H 4.24 . . 466 . 58 ILE CB C 39.4 . . 467 . 58 ILE HB H 1.87 . . 468 . 58 ILE CG1 C 27.7 . . 469 . 58 ILE HG12 H 1.07 . . 470 . 58 ILE CG2 C 16.6 . . 471 . 58 ILE HG2 H 0.65 . . 472 . 58 ILE CD1 C 13.5 . . 473 . 58 ILE HD1 H 0.25 . . 474 . 59 ALA N N 126.1 . . 475 . 59 ALA H H 7.78 . . 476 . 59 ALA CA C 49.74 . . 477 . 59 ALA HA H 5.66 . . 478 . 59 ALA CB C 23.08 . . 479 . 59 ALA HB H 1.10 . . 480 . 60 PHE N N 117.2 . . 481 . 60 PHE H H 9.10 . . 482 . 60 PHE CA C 56.12 . . 483 . 60 PHE HA H 5.44 . . 484 . 60 PHE CB C 43.6 . . 485 . 60 PHE HB2 H 2.92 . . 486 . 60 PHE HB3 H 2.78 . . 487 . 60 PHE HD1 H 7.18 . . 488 . 60 PHE HD2 H 7.18 . . 489 . 60 PHE HE1 H 8.41 . . 490 . 60 PHE HE2 H 8.41 . . 491 . 61 THR N N 115.2 . . 492 . 61 THR H H 9.12 . . 493 . 61 THR CA C 58.72 . . 494 . 61 THR HA H 5.11 . . 495 . 61 THR CB C 70.4 . . 496 . 61 THR HB H 4.10 . . 497 . 61 THR CG2 C 19.6 . . 498 . 61 THR HG2 H 1.20 . . 499 . 62 SER N N 117.6 . . 500 . 62 SER H H 7.84 . . 501 . 62 SER CA C 55.9 . . 502 . 62 SER HA H 5.54 . . 503 . 62 SER CB C 64.3 . . 504 . 62 SER HB2 H 4.95 . . 505 . 62 SER HB3 H 3.65 . . 506 . 63 ALA N N 116.9 . . 507 . 63 ALA H H 7.41 . . 508 . 63 ALA CA C 51.6 . . 509 . 63 ALA HA H 4.13 . . 510 . 63 ALA CB C 18.9 . . 511 . 63 ALA HB H 1.28 . . 512 . 64 LEU N N 120.8 . . 513 . 64 LEU H H 8.13 . . 514 . 64 LEU CA C 53.3 . . 515 . 64 LEU HA H 4.54 . . 516 . 64 LEU CB C 40.8 . . 517 . 64 LEU HB2 H 1.33 . . 518 . 64 LEU CD1 C 22.3 . . 519 . 64 LEU HD1 H 0.60 . . 520 . 64 LEU CD2 C 25.1 . . 521 . 64 LEU HD2 H 0.63 . . 522 . 65 GLN N N 129.4 . . 523 . 65 GLN H H 10.99 . . 524 . 65 GLN CA C 59.1 . . 525 . 65 GLN HA H 3.91 . . 526 . 65 GLN CB C 28.01 . . 527 . 65 GLN HB2 H 1.99 . . 528 . 65 GLN HB3 H 1.97 . . 529 . 65 GLN CG C 33.1 . . 530 . 65 GLN HG2 H 2.35 . . 531 . 66 ARG N N 118.86 . . 532 . 66 ARG H H 9.12 . . 533 . 66 ARG CA C 57.9 . . 534 . 66 ARG HA H 3.96 . . 535 . 67 ALA N N 122.6 . . 536 . 67 ALA H H 6.77 . . 537 . 67 ALA CA C 53.9 . . 538 . 67 ALA HA H 3.97 . . 539 . 67 ALA CB C 18.9 . . 540 . 67 ALA HB H 1.20 . . 541 . 68 GLN N N 118.6 . . 542 . 68 GLN H H 7.77 . . 543 . 68 GLN CA C 59.1 . . 544 . 68 GLN HA H 3.87 . . 545 . 68 GLN CB C 27.9 . . 546 . 68 GLN HB2 H 2.35 . . 547 . 68 GLN CG C 32.9 . . 548 . 69 LYS N N 119.5 . . 549 . 69 LYS H H 9.05 . . 550 . 69 LYS CA C 57.4 . . 551 . 69 LYS HA H 4.18 . . 552 . 69 LYS CB C 31.3 . . 553 . 69 LYS HB2 H 1.85 . . 554 . 69 LYS HB3 H 1.68 . . 555 . 69 LYS CG C 24.5 . . 556 . 69 LYS HG2 H 1.42 . . 557 . 69 LYS CD C 27.8 . . 558 . 69 LYS HD2 H 1.67 . . 559 . 69 LYS CE C 41.8 . . 560 . 69 LYS HE2 H 2.87 . . 561 . 70 THR N N 114.1 . . 562 . 70 THR H H 6.50 . . 563 . 70 THR CA C 67.1 . . 564 . 70 THR HA H 3.64 . . 565 . 70 THR CB C 68.3 . . 566 . 70 THR HB H 4.39 . . 567 . 70 THR HG2 H 1.12 . . 568 . 73 ILE CA C 64.9 . . 569 . 73 ILE HA H 3.72 . . 570 . 73 ILE CB C 37.6 . . 571 . 73 ILE CG1 C 19.8 . . 572 . 73 ILE CG2 C 16.5 . . 573 . 73 ILE CD1 C 15.4 . . 574 . 74 ILE N N 119.4 . . 575 . 74 ILE H H 8.11 . . 576 . 74 ILE CA C 65.1 . . 577 . 74 ILE HA H 3.20 . . 578 . 74 ILE CB C 38.2 . . 579 . 74 ILE HB H 1.81 . . 580 . 74 ILE CG1 C 28.1 . . 581 . 74 ILE HG12 H 1.28 . . 582 . 74 ILE HG13 H 1.52 . . 583 . 74 ILE CG2 C 16.2 . . 584 . 74 ILE HG2 H 0.67 . . 585 . 74 ILE CD1 C 14.4 . . 586 . 74 ILE HD1 H 0.71 . . 587 . 75 LEU N N 117.3 . . 588 . 75 LEU H H 8.15 . . 589 . 75 LEU CA C 57.2 . . 590 . 75 LEU HA H 3.99 . . 591 . 75 LEU CB C 39.8 . . 592 . 75 LEU HB2 H 1.74 . . 593 . 75 LEU CD1 C 23.0 . . 594 . 75 LEU HD1 H 0.62 . . 595 . 75 LEU CD2 C 25.8 . . 596 . 75 LEU HD2 H 0.67 . . 597 . 76 GLU N N 119.1 . . 598 . 76 GLU H H 8.37 . . 599 . 76 GLU CA C 59.4 . . 600 . 76 GLU HA H 4.04 . . 601 . 76 GLU CB C 29.1 . . 602 . 76 GLU HB2 H 2.08 . . 603 . 76 GLU HB3 H 2.08 . . 604 . 76 GLU CG C 36.5 . . 605 . 76 GLU HG2 H 2.29 . . 606 . 76 GLU HG3 H 2.48 . . 607 . 77 GLU N N 119.95 . . 608 . 77 GLU H H 8.38 . . 609 . 77 GLU CA C 58.5 . . 610 . 77 GLU HA H 4.02 . . 611 . 77 GLU CB C 28.8 . . 612 . 77 GLU HB2 H 2.12 . . 613 . 77 GLU HB3 H 2.02 . . 614 . 77 GLU CG C 35.5 . . 615 . 77 GLU HG2 H 2.51 . . 616 . 78 VAL N N 109.8 . . 617 . 78 VAL H H 8.25 . . 618 . 78 VAL CA C 62.1 . . 619 . 78 VAL HA H 4.28 . . 620 . 78 VAL CB C 31.0 . . 621 . 78 VAL HB H 2.67 . . 622 . 78 VAL CG1 C 20.5 . . 623 . 78 VAL HG1 H 1.21 . . 624 . 78 VAL CG2 C 21.9 . . 625 . 78 VAL HG2 H 1.02 . . 626 . 79 GLY N N 108.3 . . 627 . 79 GLY H H 7.67 . . 628 . 79 GLY CA C 45.5 . . 629 . 79 GLY HA2 H 4.16 . . 630 . 79 GLY HA3 H 3.82 . . 631 . 80 GLU N N 117.7 . . 632 . 80 GLU H H 8.59 . . 633 . 80 GLU CA C 53.7 . . 634 . 80 GLU HA H 4.98 . . 635 . 80 GLU CB C 30.9 . . 636 . 80 GLU HB2 H 1.91 . . 637 . 80 GLU HB3 H 1.91 . . 638 . 80 GLU HG2 H 2.19 . . 639 . 80 GLU HG3 H 2.27 . . 640 . 81 PRO CA C 64.1 . . 641 . 81 PRO HA H 3.97 . . 642 . 81 PRO CB C 31.9 . . 643 . 81 PRO HB2 H 1.90 . . 644 . 81 PRO CG C 27.1 . . 645 . 81 PRO CD C 50.1 . . 646 . 81 PRO HD3 H 3.30 . . 647 . 81 PRO HD2 H 3.57 . . 648 . 82 ASN N N 114.7 . . 649 . 82 ASN H H 8.33 . . 650 . 82 ASN CA C 52.0 . . 651 . 82 ASN HA H 4.90 . . 652 . 82 ASN CB C 38.6 . . 653 . 82 ASN HB2 H 2.89 . . 654 . 82 ASN HB3 H 2.57 . . 655 . 83 LEU N N 122.9 . . 656 . 83 LEU H H 7.09 . . 657 . 83 LEU CA C 55.5 . . 658 . 83 LEU HA H 3.86 . . 659 . 83 LEU CB C 42.7 . . 660 . 83 LEU HB2 H 1.45 . . 661 . 83 LEU HB3 H 1.72 . . 662 . 83 LEU HG H 1.49 . . 663 . 83 LEU CD1 C 23.1 . . 664 . 83 LEU HD1 H 0.88 . . 665 . 83 LEU CD2 C 26.9 . . 666 . 83 LEU HD2 H 0.58 . . 667 . 84 GLU N N 128.5 . . 668 . 84 GLU H H 8.20 . . 669 . 84 GLU CA C 58.1 . . 670 . 84 GLU HA H 3.90 . . 671 . 84 GLU CB C 29.3 . . 672 . 84 GLU HB2 H 1.75 . . 673 . 84 GLU CG C 35.5 . . 674 . 84 GLU HG2 H 1.94 . . 675 . 84 GLU HG3 H 1.94 . . 676 . 85 THR N N 121.8 . . 677 . 85 THR H H 8.01 . . 678 . 85 THR CA C 60.5 . . 679 . 85 THR HA H 4.75 . . 680 . 85 THR CB C 70.8 . . 681 . 85 THR HB H 3.70 . . 682 . 85 THR CG2 C 21.3 . . 683 . 85 THR HG2 H 0.83 . . 684 . 86 ILE N N 130.9 . . 685 . 86 ILE H H 8.84 . . 686 . 86 ILE CA C 59.6 . . 687 . 86 ILE HA H 4.02 . . 688 . 86 ILE CB C 36.6 . . 689 . 86 ILE HB H 1.89 . . 690 . 86 ILE CG1 C 27.2 . . 691 . 86 ILE HG12 H 1.36 . . 692 . 86 ILE HG13 H 1.28 . . 693 . 86 ILE CG2 C 17.6 . . 694 . 86 ILE HG2 H 0.95 . . 695 . 86 ILE CD1 C 11.3 . . 696 . 86 ILE HD1 H 0.54 . . 697 . 87 LYS N N 126.9 . . 698 . 87 LYS H H 8.31 . . 699 . 87 LYS CA C 54.0 . . 700 . 87 LYS HA H 4.47 . . 701 . 87 LYS CB C 33.4 . . 702 . 87 LYS HB2 H 1.46 . . 703 . 87 LYS HB3 H 1.54 . . 704 . 87 LYS CG C 24.3 . . 705 . 87 LYS HG2 H 1.11 . . 706 . 87 LYS CD C 29.1 . . 707 . 87 LYS CE C 41.9 . . 708 . 87 LYS HE2 H 3.13 . . 709 . 87 LYS HE3 H 3.13 . . 710 . 88 SER N N 114.4 . . 711 . 88 SER H H 8.43 . . 712 . 88 SER CA C 56.7 . . 713 . 88 SER HA H 4.56 . . 714 . 88 SER CB C 65.0 . . 715 . 88 SER HB2 H 3.81 . . 716 . 88 SER HB3 H 3.03 . . 717 . 89 GLU N N 130.5 . . 718 . 89 GLU H H 9.37 . . 719 . 89 GLU HA H 3.85 . . 720 . 89 GLU CB C 32.8 . . 721 . 89 GLU HB2 H 1.75 . . 722 . 89 GLU HB3 H 2.02 . . 723 . 89 GLU HG2 H 2.02 . . 724 . 90 LYS CA C 57.5 . . 725 . 90 LYS HA H 3.77 . . 726 . 90 LYS CB C 29.6 . . 727 . 90 LYS HB2 H 1.54 . . 728 . 90 LYS CG C 25.1 . . 729 . 90 LYS CE C 42.0 . . 730 . 90 LYS HE2 H 2.97 . . 731 . 90 LYS HE3 H 2.97 . . 732 . 91 LEU N N 111.5 . . 733 . 91 LEU H H 6.84 . . 734 . 91 LEU CA C 53.2 . . 735 . 91 LEU HA H 4.33 . . 736 . 91 LEU CB C 41.9 . . 737 . 91 LEU HB2 H 1.53 . . 738 . 91 LEU HB3 H 1.55 . . 739 . 91 LEU CD1 C 22.4 . . 740 . 91 LEU HD1 H 0.77 . . 741 . 91 LEU CD2 C 25.8 . . 742 . 91 LEU HD2 H 0.91 . . 743 . 92 ASN N N 121.2 . . 744 . 92 ASN H H 7.64 . . 745 . 92 ASN CA C 54.6 . . 746 . 92 ASN HA H 4.01 . . 747 . 92 ASN CB C 37.6 . . 748 . 92 ASN HB2 H 3.46 . . 749 . 92 ASN HB3 H 3.46 . . 750 . 92 ASN HD21 H 5.88 . . 751 . 92 ASN HD22 H 6.76 . . 752 . 93 GLU H H 7.44 . . 753 . 93 GLU CA C 54.1 . . 754 . 93 GLU HA H 4.15 . . 755 . 93 GLU CB C 31.1 . . 756 . 93 GLU HB2 H 2.72 . . 757 . 94 ARG N N 126.8 . . 758 . 94 ARG H H 9.60 . . 759 . 94 ARG CA C 57.1 . . 760 . 94 ARG HA H 4.76 . . 761 . 94 ARG CB C 30.8 . . 762 . 95 TYR N N 126.3 . . 763 . 95 TYR H H 9.01 . . 764 . 95 TYR CA C 57.6 . . 765 . 95 TYR HA H 4.15 . . 766 . 95 TYR CB C 37.6 . . 767 . 95 TYR HB2 H 2.28 . . 768 . 95 TYR HB3 H 1.80 . . 769 . 95 TYR HD1 H 6.51 . . 770 . 95 TYR HD2 H 6.51 . . 771 . 95 TYR CE1 C 118.13 . . 772 . 95 TYR HE1 H 6.88 . . 773 . 95 TYR HE2 H 6.88 . . 774 . 96 TYR N N 127.1 . . 775 . 96 TYR H H 7.33 . . 776 . 96 TYR CA C 58.6 . . 777 . 96 TYR HA H 4.14 . . 778 . 96 TYR CB C 40.5 . . 779 . 96 TYR HB2 H 2.98 . . 780 . 96 TYR HB3 H 2.12 . . 781 . 96 TYR CD1 C 132.62 . . 782 . 96 TYR HD1 H 6.79 . . 783 . 96 TYR HD2 H 6.79 . . 784 . 96 TYR CE1 C 118.42 . . 785 . 96 TYR HE1 H 6.81 . . 786 . 96 TYR HE2 H 6.81 . . 787 . 97 GLY N N 103.6 . . 788 . 97 GLY H H 5.24 . . 789 . 97 GLY CA C 46.3 . . 790 . 97 GLY HA2 H 3.03 . . 791 . 97 GLY HA3 H 3.22 . . 792 . 98 ASP N N 126.1 . . 793 . 98 ASP H H 8.44 . . 794 . 98 ASP CA C 55.8 . . 795 . 98 ASP HA H 4.23 . . 796 . 98 ASP CB C 40.2 . . 797 . 98 ASP HB2 H 2.90 . . 798 . 98 ASP HB3 H 2.21 . . 799 . 99 LEU N N 114.8 . . 800 . 99 LEU H H 7.20 . . 801 . 99 LEU CA C 55.4 . . 802 . 99 LEU HA H 4.08 . . 803 . 99 LEU CB C 40.9 . . 804 . 99 LEU HB2 H 1.02 . . 805 . 99 LEU HB3 H 0.83 . . 806 . 99 LEU CG C 27.9 . . 807 . 99 LEU CD1 C 23.9 . . 808 . 99 LEU HD1 H 0.17 . . 809 . 99 LEU CD2 C 24.5 . . 810 . 99 LEU HD2 H 0.06 . . 811 . 100 GLN N N 114.2 . . 812 . 100 GLN H H 7.23 . . 813 . 100 GLN CA C 58.8 . . 814 . 100 GLN HA H 3.53 . . 815 . 100 GLN CB C 28.5 . . 816 . 100 GLN HB2 H 2.05 . . 817 . 100 GLN HB3 H 2.09 . . 818 . 100 GLN CG C 38.6 . . 819 . 100 GLN HG2 H 2.47 . . 820 . 100 GLN HG3 H 2.47 . . 821 . 101 GLY N N 110.8 . . 822 . 101 GLY H H 9.36 . . 823 . 101 GLY CA C 45.41 . . 824 . 101 GLY HA2 H 4.36 . . 825 . 101 GLY HA3 H 3.51 . . 826 . 102 LEU N N 119.6 . . 827 . 102 LEU H H 8.15 . . 828 . 102 LEU CA C 53.6 . . 829 . 102 LEU HA H 4.51 . . 830 . 102 LEU CB C 42.2 . . 831 . 102 LEU HB2 H 2.03 . . 832 . 102 LEU HB3 H 1.75 . . 833 . 102 LEU CD1 C 23.2 . . 834 . 102 LEU HD1 H 0.97 . . 835 . 102 LEU CD2 C 25.6 . . 836 . 102 LEU HD2 H 1.12 . . 837 . 103 ASN N N 120.0 . . 838 . 103 ASN H H 8.74 . . 839 . 103 ASN CA C 52.7 . . 840 . 103 ASN HA H 4.89 . . 841 . 103 ASN CB C 39.8 . . 842 . 103 ASN HB2 H 2.73 . . 843 . 103 ASN HB3 H 2.73 . . 844 . 103 ASN HD21 H 7.35 . . 845 . 103 ASN HD22 H 7.48 . . 846 . 104 LYS N N 123.8 . . 847 . 104 LYS H H 8.43 . . 848 . 104 LYS CA C 60.3 . . 849 . 104 LYS HA H 3.79 . . 850 . 104 LYS CB C 32.2 . . 851 . 104 LYS HB2 H 1.45 . . 852 . 104 LYS HB3 H 1.87 . . 853 . 104 LYS CG C 24.6 . . 854 . 104 LYS CD C 29.2 . . 855 . 104 LYS CE C 41.7 . . 856 . 105 ASP N N 118.1 . . 857 . 105 ASP H H 8.06 . . 858 . 105 ASP CA C 57.2 . . 859 . 105 ASP HA H 4.51 . . 860 . 105 ASP CB C 40.1 . . 861 . 105 ASP HB2 H 2.75 . . 862 . 105 ASP HB3 H 2.65 . . 863 . 106 ASP N N 122.6 . . 864 . 106 ASP H H 8.21 . . 865 . 106 ASP CA C 57.2 . . 866 . 106 ASP HA H 4.37 . . 867 . 106 ASP CB C 39.7 . . 868 . 106 ASP HB2 H 2.89 . . 869 . 106 ASP HB3 H 2.67 . . 870 . 107 ALA N N 121.9 . . 871 . 107 ALA H H 8.55 . . 872 . 107 ALA CA C 54.7 . . 873 . 107 ALA HA H 4.46 . . 874 . 107 ALA CB C 18.4 . . 875 . 107 ALA HB H 1.98 . . 876 . 108 ARG N N 117.9 . . 877 . 108 ARG H H 8.14 . . 878 . 108 ARG CA C 59.4 . . 879 . 108 ARG HA H 3.75 . . 880 . 108 ARG CB C 29.6 . . 881 . 108 ARG HB2 H 2.13 . . 882 . 108 ARG HB3 H 1.92 . . 883 . 108 ARG CG C 28.9 . . 884 . 108 ARG HG2 H 1.55 . . 885 . 108 ARG CD C 43.4 . . 886 . 108 ARG HD2 H 3.30 . . 887 . 108 ARG HD3 H 3.27 . . 888 . 109 LYS N N 119.1 . . 889 . 109 LYS H H 7.83 . . 890 . 109 LYS CA C 58.8 . . 891 . 109 LYS HA H 3.99 . . 892 . 109 LYS CB C 32.1 . . 893 . 109 LYS HB2 H 1.86 . . 894 . 109 LYS HB3 H 1.67 . . 895 . 109 LYS CG C 25.0 . . 896 . 109 LYS CD C 28.9 . . 897 . 109 LYS HD2 H 1.69 . . 898 . 109 LYS HD3 H 1.69 . . 899 . 109 LYS CE C 41.9 . . 900 . 110 LYS N N 118.4 . . 901 . 110 LYS H H 7.55 . . 902 . 110 LYS CA C 58.6 . . 903 . 110 LYS HA H 3.83 . . 904 . 110 LYS CB C 32.4 . . 905 . 110 LYS CG C 24.1 . . 906 . 110 LYS CE C 41.7 . . 907 . 111 TRP N N 114.1 . . 908 . 111 TRP H H 8.19 . . 909 . 111 TRP HB2 H 3.28 . . 910 . 111 TRP HB3 H 2.98 . . 911 . 112 GLY N N 110.5 . . 912 . 112 GLY H H 7.65 . . 913 . 112 GLY CA C 44.4 . . 914 . 112 GLY HA2 H 3.86 . . 915 . 112 GLY HA3 H 3.86 . . 916 . 113 ALA N N 125.0 . . 917 . 113 ALA H H 8.67 . . 918 . 113 ALA CA C 55.5 . . 919 . 113 ALA HA H 3.88 . . 920 . 113 ALA CB C 18.2 . . 921 . 113 ALA HB H 1.45 . . 922 . 114 GLU N N 118.1 . . 923 . 114 GLU H H 8.82 . . 924 . 114 GLU CA C 59.3 . . 925 . 114 GLU HA H 3.91 . . 926 . 114 GLU CB C 28.5 . . 927 . 114 GLU HB2 H 1.90 . . 928 . 114 GLU HB3 H 1.90 . . 929 . 114 GLU CG C 36.3 . . 930 . 114 GLU HG2 H 2.06 . . 931 . 115 GLN N N 118.5 . . 932 . 115 GLN H H 7.82 . . 933 . 115 GLN CA C 57.3 . . 934 . 115 GLN HA H 3.50 . . 935 . 115 GLN CB C 28.5 . . 936 . 115 GLN HB2 H 1.75 . . 937 . 115 GLN HB3 H 1.28 . . 938 . 115 GLN CG C 33.9 . . 939 . 116 VAL N N 116.6 . . 940 . 116 VAL H H 7.33 . . 941 . 116 VAL CA C 66.2 . . 942 . 116 VAL HA H 3.85 . . 943 . 116 VAL CB C 31.4 . . 944 . 116 VAL HB H 2.05 . . 945 . 116 VAL CG1 C 21.5 . . 946 . 116 VAL HG1 H 1.09 . . 947 . 116 VAL CG2 C 23.7 . . 948 . 116 VAL HG2 H 1.15 . . 949 . 117 GLN N N 118.6 . . 950 . 117 GLN H H 7.75 . . 951 . 117 GLN CA C 59.1 . . 952 . 117 GLN HA H 4.09 . . 953 . 117 GLN CB C 27.9 . . 954 . 117 GLN CG C 33.4 . . 955 . 118 ILE N N 120.5 . . 956 . 118 ILE H H 7.72 . . 957 . 118 ILE CA C 64.3 . . 958 . 118 ILE HA H 3.70 . . 959 . 118 ILE CB C 37.7 . . 960 . 118 ILE HB H 1.74 . . 961 . 118 ILE CG1 C 28.9 . . 962 . 118 ILE CG2 C 16.3 . . 963 . 118 ILE HG2 H 0.90 . . 964 . 118 ILE CD1 C 15.1 . . 965 . 118 ILE HD1 H 0.87 . . 966 . 119 TRP H H 7.98 . . 967 . 119 TRP HA H 4.01 . . 968 . 119 TRP HB2 H 3.36 . . 969 . 119 TRP HB3 H 2.71 . . 970 . 120 ARG N N 114.8 . . 971 . 120 ARG H H 8.22 . . 972 . 120 ARG CA C 58.6 . . 973 . 120 ARG HA H 4.37 . . 974 . 120 ARG CB C 31.8 . . 975 . 120 ARG HB2 H 2.15 . . 976 . 120 ARG CG C 22.3 . . 977 . 120 ARG HG2 H 1.88 . . 978 . 120 ARG CD C 43.7 . . 979 . 120 ARG HD2 H 3.11 . . 980 . 120 ARG HD3 H 3.34 . . 981 . 121 ARG N N 115.4 . . 982 . 121 ARG H H 8.37 . . 983 . 121 ARG CA C 55.0 . . 984 . 121 ARG HA H 4.63 . . 985 . 121 ARG CB C 31.3 . . 986 . 121 ARG HB2 H 1.82 . . 987 . 121 ARG HB3 H 2.02 . . 988 . 121 ARG CG C 26.8 . . 989 . 121 ARG HG2 H 1.61 . . 990 . 121 ARG CD C 42.8 . . 991 . 121 ARG HD2 H 3.14 . . 992 . 122 SER N N 113.7 . . 993 . 122 SER H H 7.96 . . 994 . 122 SER CA C 58.3 . . 995 . 122 SER HA H 4.65 . . 996 . 122 SER CB C 65.1 . . 997 . 122 SER HB2 H 4.16 . . 998 . 122 SER HB3 H 4.26 . . 999 . 123 TYR N N 121.8 . . 1000 . 123 TYR H H 9.26 . . 1001 . 123 TYR CA C 59.2 . . 1002 . 123 TYR HA H 4.54 . . 1003 . 123 TYR CB C 38.6 . . 1004 . 123 TYR HB2 H 3.01 . . 1005 . 123 TYR HB3 H 2.78 . . 1006 . 123 TYR CD1 C 132.2 . . 1007 . 123 TYR HD1 H 6.95 . . 1008 . 123 TYR HD2 H 6.95 . . 1009 . 123 TYR CE1 C 117.5 . . 1010 . 123 TYR HE1 H 6.62 . . 1011 . 123 TYR HE2 H 6.62 . . 1012 . 124 ASP N N 110.6 . . 1013 . 124 ASP H H 8.23 . . 1014 . 124 ASP CA C 53.0 . . 1015 . 124 ASP HA H 4.42 . . 1016 . 124 ASP CB C 42.1 . . 1017 . 124 ASP HB2 H 2.82 . . 1018 . 124 ASP HB3 H 2.24 . . 1019 . 125 ILE N N 120.6 . . 1020 . 125 ILE H H 7.50 . . 1021 . 125 ILE CA C 59.9 . . 1022 . 125 ILE HA H 4.30 . . 1023 . 125 ILE CB C 36.5 . . 1024 . 125 ILE HB H 1.95 . . 1025 . 125 ILE CG1 C 26.2 . . 1026 . 125 ILE HG12 H 1.23 . . 1027 . 125 ILE HG13 H 1.47 . . 1028 . 125 ILE CG2 C 17.8 . . 1029 . 125 ILE HG2 H 0.96 . . 1030 . 125 ILE CD1 C 11.2 . . 1031 . 125 ILE HD1 H 0.77 . . 1032 . 126 ALA N N 130.8 . . 1033 . 126 ALA H H 8.47 . . 1034 . 126 ALA CA C 49.0 . . 1035 . 126 ALA HA H 4.08 . . 1036 . 126 ALA CB C 19.6 . . 1037 . 126 ALA HB H 1.11 . . 1038 . 127 PRO HD2 H 3.26 . . 1039 . 127 PRO HD3 H 3.32 . . 1040 . 128 PRO CA C 63.36 . . 1041 . 128 PRO HA H 3.82 . . 1042 . 128 PRO CB C 30.3 . . 1043 . 128 PRO HB2 H 1.92 . . 1044 . 128 PRO HB3 H 1.95 . . 1045 . 129 ASN N N 117.5 . . 1046 . 129 ASN H H 8.62 . . 1047 . 129 ASN CA C 54.4 . . 1048 . 129 ASN HA H 4.17 . . 1049 . 129 ASN CB C 37.5 . . 1050 . 129 ASN HB2 H 2.58 . . 1051 . 129 ASN HB3 H 2.58 . . 1052 . 130 GLY N N 105.7 . . 1053 . 130 GLY H H 7.97 . . 1054 . 130 GLY CA C 43.5 . . 1055 . 130 GLY HA2 H 4.36 . . 1056 . 130 GLY HA3 H 3.97 . . 1057 . 131 GLU N N 116.17 . . 1058 . 131 GLU H H 8.21 . . 1059 . 131 GLU CA C 54.2 . . 1060 . 131 GLU HA H 4.65 . . 1061 . 131 GLU CB C 32.8 . . 1062 . 131 GLU HB2 H 2.15 . . 1063 . 131 GLU HB3 H 2.25 . . 1064 . 131 GLU CG C 36.7 . . 1065 . 131 GLU HG2 H 2.36 . . 1066 . 131 GLU HG3 H 2.45 . . 1067 . 132 SER N N 118.3 . . 1068 . 132 SER H H 9.50 . . 1069 . 132 SER CA C 56.5 . . 1070 . 132 SER HA H 4.02 . . 1071 . 132 SER CB C 64.3 . . 1072 . 132 SER HB2 H 4.33 . . 1073 . 132 SER HB3 H 4.45 . . 1074 . 133 LEU N N 124.2 . . 1075 . 133 LEU H H 8.45 . . 1076 . 133 LEU CA C 58.43 . . 1077 . 133 LEU HA H 4.01 . . 1078 . 133 LEU CB C 40.18 . . 1079 . 133 LEU HB2 H 1.73 . . 1080 . 133 LEU HB3 H 1.75 . . 1081 . 133 LEU CG C 27.8 . . 1082 . 133 LEU CD1 C 23.6 . . 1083 . 133 LEU HD1 H 1.07 . . 1084 . 133 LEU CD2 C 25.6 . . 1085 . 133 LEU HD2 H 1.02 . . 1086 . 134 LYS N N 122.5 . . 1087 . 134 LYS H H 8.02 . . 1088 . 134 LYS CA C 59.4 . . 1089 . 134 LYS CB C 31.9 . . 1090 . 136 THR H H 8.23 . . 1091 . 136 THR CA C 67.7 . . 1092 . 136 THR HA H 4.37 . . 1093 . 136 THR CG2 C 20.9 . . 1094 . 136 THR HG2 H 0.97 . . 1095 . 137 ALA N N 125.4 . . 1096 . 137 ALA H H 8.89 . . 1097 . 137 ALA CA C 56.1 . . 1098 . 137 ALA HA H 3.90 . . 1099 . 137 ALA CB C 17.5 . . 1100 . 137 ALA HB H 1.61 . . 1101 . 138 GLU N N 115.3 . . 1102 . 138 GLU H H 8.17 . . 1103 . 138 GLU CA C 58.1 . . 1104 . 138 GLU HA H 4.07 . . 1105 . 138 GLU CB C 28.9 . . 1106 . 138 GLU HB2 H 2.08 . . 1107 . 138 GLU HB3 H 2.10 . . 1108 . 138 GLU CG C 36.9 . . 1109 . 138 GLU HG2 H 2.27 . . 1110 . 138 GLU HG3 H 2.61 . . 1111 . 139 ARG N N 116.8 . . 1112 . 139 ARG H H 7.53 . . 1113 . 139 ARG CA C 56.7 . . 1114 . 139 ARG HA H 4.66 . . 1115 . 139 ARG CB C 30.4 . . 1116 . 139 ARG HB2 H 2.29 . . 1117 . 139 ARG HB3 H 1.86 . . 1118 . 139 ARG CG C 26.3 . . 1119 . 139 ARG CD C 43.3 . . 1120 . 139 ARG HD2 H 3.37 . . 1121 . 139 ARG HD3 H 3.47 . . 1122 . 140 VAL N N 121.0 . . 1123 . 140 VAL H H 8.55 . . 1124 . 140 VAL CA C 65.4 . . 1125 . 140 VAL HA H 3.77 . . 1126 . 140 VAL CB C 33.6 . . 1127 . 140 VAL HB H 1.78 . . 1128 . 140 VAL CG1 C 20.7 . . 1129 . 140 VAL HG1 H 0.89 . . 1130 . 140 VAL CG2 C 22.7 . . 1131 . 140 VAL HG2 H 1.21 . . 1132 . 141 LEU N N 118.2 . . 1133 . 141 LEU H H 8.75 . . 1134 . 141 LEU CA C 59.8 . . 1135 . 141 LEU HA H 4.30 . . 1136 . 141 LEU CB C 39.01 . . 1137 . 141 LEU HB2 H 2.17 . . 1138 . 141 LEU HB3 H 1.42 . . 1139 . 141 LEU HG H 1.72 . . 1140 . 141 LEU CD1 C 22.8 . . 1141 . 141 LEU HD1 H 0.85 . . 1142 . 141 LEU CD2 C 24.2 . . 1143 . 141 LEU HD2 H 0.97 . . 1144 . 142 PRO CA C 66.0 . . 1145 . 142 PRO HA H 4.33 . . 1146 . 142 PRO CB C 30.6 . . 1147 . 142 PRO HB2 H 2.03 . . 1148 . 142 PRO HB3 H 1.90 . . 1149 . 142 PRO CG C 28.6 . . 1150 . 142 PRO CD C 50.90 . . 1151 . 142 PRO HD2 H 3.65 . . 1152 . 142 PRO HD3 H 3.34 . . 1153 . 143 TYR N N 118.01 . . 1154 . 143 TYR H H 6.75 . . 1155 . 143 TYR CA C 61.3 . . 1156 . 143 TYR HA H 4.22 . . 1157 . 143 TYR CB C 38.7 . . 1158 . 143 TYR HB2 H 3.03 . . 1159 . 143 TYR HB3 H 3.03 . . 1160 . 143 TYR HD1 H 6.87 . . 1161 . 143 TYR HD2 H 6.87 . . 1162 . 144 TYR N N 121.1 . . 1163 . 144 TYR H H 8.60 . . 1164 . 144 TYR CA C 60.4 . . 1165 . 144 TYR HA H 4.27 . . 1166 . 144 TYR CB C 38.7 . . 1167 . 144 TYR HB2 H 3.30 . . 1168 . 144 TYR HB3 H 2.86 . . 1169 . 144 TYR HD1 H 6.65 . . 1170 . 144 TYR HD2 H 6.65 . . 1171 . 145 LYS N N 117.9 . . 1172 . 145 LYS H H 8.92 . . 1173 . 145 LYS CA C 59.3 . . 1174 . 145 LYS HA H 3.49 . . 1175 . 145 LYS CB C 32.1 . . 1176 . 145 LYS HB2 H 1.82 . . 1177 . 145 LYS HB3 H 1.80 . . 1178 . 145 LYS CG C 26.5 . . 1179 . 145 LYS HG2 H 1.47 . . 1180 . 145 LYS HG3 H 1.64 . . 1181 . 145 LYS CD C 28.6 . . 1182 . 145 LYS CE C 42.2 . . 1183 . 145 LYS HE2 H 2.84 . . 1184 . 146 SER N N 110.28 . . 1185 . 146 SER H H 7.87 . . 1186 . 146 SER CA C 59.7 . . 1187 . 146 SER HA H 4.17 . . 1188 . 146 SER CB C 63.8 . . 1189 . 146 SER HB2 H 3.89 . . 1190 . 146 SER HB3 H 3.92 . . 1191 . 147 THR N N 115.4 . . 1192 . 147 THR H H 7.94 . . 1193 . 147 THR CA C 64.6 . . 1194 . 147 THR HA H 4.25 . . 1195 . 147 THR CB C 69.2 . . 1196 . 147 THR HB H 3.01 . . 1197 . 147 THR CG2 C 21.1 . . 1198 . 147 THR HG2 H 1.20 . . 1199 . 148 ILE N N 122.2 . . 1200 . 148 ILE H H 7.11 . . 1201 . 148 ILE CA C 65.39 . . 1202 . 148 ILE HA H 3.53 . . 1203 . 148 ILE CB C 36.7 . . 1204 . 148 ILE HB H 1.90 . . 1205 . 148 ILE CG1 C 25.5 . . 1206 . 148 ILE HG12 H 1.88 . . 1207 . 148 ILE HG13 H 1.86 . . 1208 . 148 ILE CG2 C 16.42 . . 1209 . 148 ILE HG2 H 0.55 . . 1210 . 148 ILE CD1 C 12.94 . . 1211 . 148 ILE HD1 H 0.55 . . 1212 . 149 VAL N N 121.3 . . 1213 . 149 VAL H H 8.20 . . 1214 . 149 VAL CA C 67.7 . . 1215 . 149 VAL HA H 3.34 . . 1216 . 149 VAL CB C 29.7 . . 1217 . 149 VAL HB H 2.04 . . 1218 . 149 VAL CG1 C 21.05 . . 1219 . 149 VAL HG1 H 0.76 . . 1220 . 149 VAL CG2 C 24.2 . . 1221 . 149 VAL HG2 H 0.18 . . 1222 . 150 PRO CA C 66.5 . . 1223 . 150 PRO HA H 3.98 . . 1224 . 150 PRO CB C 30.6 . . 1225 . 150 PRO CG C 28.1 . . 1226 . 150 PRO CD C 49.2 . . 1227 . 151 HIS N N 111.4 . . 1228 . 151 HIS H H 7.26 . . 1229 . 151 HIS CA C 59.2 . . 1230 . 151 HIS HA H 4.01 . . 1231 . 151 HIS CB C 28.01 . . 1232 . 151 HIS HB2 H 3.45 . . 1233 . 151 HIS HB3 H 3.21 . . 1234 . 151 HIS HD2 H 6.75 . . 1235 . 152 ILE N N 120.2 . . 1236 . 152 ILE H H 7.25 . . 1237 . 152 ILE CA C 64.2 . . 1238 . 152 ILE HA H 3.94 . . 1239 . 152 ILE CB C 37.9 . . 1240 . 152 ILE HB H 2.14 . . 1241 . 152 ILE CG1 C 27.9 . . 1242 . 152 ILE HG12 H 1.78 . . 1243 . 152 ILE HG13 H 1.77 . . 1244 . 152 ILE CG2 C 17.29 . . 1245 . 152 ILE HG2 H 0.87 . . 1246 . 152 ILE CD1 C 15.1 . . 1247 . 152 ILE HD1 H 0.95 . . 1248 . 153 LEU N N 114.8 . . 1249 . 153 LEU H H 8.24 . . 1250 . 153 LEU CA C 56.5 . . 1251 . 153 LEU HA H 3.97 . . 1252 . 153 LEU CB C 40.4 . . 1253 . 153 LEU HB2 H 1.72 . . 1254 . 153 LEU HB3 H 1.71 . . 1255 . 153 LEU HG H 1.55 . . 1256 . 153 LEU CD1 C 21.05 . . 1257 . 153 LEU HD1 H 0.60 . . 1258 . 153 LEU CD2 C 25.0 . . 1259 . 153 LEU HD2 H 0.73 . . 1260 . 154 LYS N N 117.3 . . 1261 . 154 LYS H H 7.12 . . 1262 . 154 LYS CA C 56.2 . . 1263 . 154 LYS HA H 4.35 . . 1264 . 154 LYS CB C 32.6 . . 1265 . 154 LYS HB2 H 2.05 . . 1266 . 154 LYS HB3 H 1.95 . . 1267 . 154 LYS CG C 25.0 . . 1268 . 154 LYS HG2 H 1.56 . . 1269 . 154 LYS CD C 29.2 . . 1270 . 154 LYS CE C 41.3 . . 1271 . 155 GLY N N 108.6 . . 1272 . 155 GLY H H 8.19 . . 1273 . 155 GLY CA C 45.2 . . 1274 . 155 GLY HA2 H 4.22 . . 1275 . 155 GLY HA3 H 4.28 . . 1276 . 156 GLU N N 119.14 . . 1277 . 156 GLU H H 7.47 . . 1278 . 156 GLU CA C 55.54 . . 1279 . 156 GLU HA H 4.32 . . 1280 . 156 GLU CB C 29.7 . . 1281 . 156 GLU HB2 H 2.13 . . 1282 . 156 GLU CG C 36.2 . . 1283 . 156 GLU HG2 H 2.19 . . 1284 . 156 GLU HG3 H 2.25 . . 1285 . 157 LYS N N 126.86 . . 1286 . 157 LYS H H 10.45 . . 1287 . 157 LYS CA C 56.7 . . 1288 . 157 LYS HA H 4.65 . . 1289 . 157 LYS CB C 31.9 . . 1290 . 157 LYS HB2 H 1.82 . . 1291 . 157 LYS HB3 H 2.14 . . 1292 . 157 LYS CG C 25.4 . . 1293 . 157 LYS HG2 H 1.41 . . 1294 . 157 LYS CD C 28.2 . . 1295 . 157 LYS HD2 H 1.61 . . 1296 . 157 LYS CE C 41.7 . . 1297 . 157 LYS HE2 H 2.94 . . 1298 . 157 LYS HE3 H 2.94 . . 1299 . 158 VAL N N 128.01 . . 1300 . 158 VAL H H 7.78 . . 1301 . 158 VAL CA C 62.3 . . 1302 . 158 VAL HA H 4.69 . . 1303 . 158 VAL CB C 34.4 . . 1304 . 158 VAL HB H 2.09 . . 1305 . 158 VAL CG1 C 21.63 . . 1306 . 158 VAL HG1 H 0.99 . . 1307 . 158 VAL CG2 C 22.79 . . 1308 . 158 VAL HG2 H 0.93 . . 1309 . 159 LEU N N 128.02 . . 1310 . 159 LEU H H 7.79 . . 1311 . 159 LEU CA C 52.3 . . 1312 . 159 LEU HA H 4.82 . . 1313 . 159 LEU CB C 43.37 . . 1314 . 159 LEU HB2 H 1.05 . . 1315 . 159 LEU HB3 H -0.40 . . 1316 . 159 LEU CD1 C 22.21 . . 1317 . 159 LEU HD1 H 0.29 . . 1318 . 159 LEU CD2 C 26.85 . . 1319 . 159 LEU HD2 H 0.39 . . 1320 . 160 ILE N N 124.29 . . 1321 . 160 ILE H H 9.18 . . 1322 . 160 ILE CA C 59.7 . . 1323 . 160 ILE HA H 5.17 . . 1324 . 160 ILE CB C 39.3 . . 1325 . 160 ILE HB H 1.84 . . 1326 . 160 ILE CG1 C 26.4 . . 1327 . 160 ILE HG12 H 1.64 . . 1328 . 160 ILE CG2 C 17.0 . . 1329 . 160 ILE HG2 H 0.68 . . 1330 . 160 ILE CD1 C 14.9 . . 1331 . 160 ILE HD1 H 0.78 . . 1332 . 161 ALA N N 129.7 . . 1333 . 161 ALA H H 8.36 . . 1334 . 161 ALA CA C 49.16 . . 1335 . 161 ALA HA H 5.37 . . 1336 . 161 ALA CB C 19.0 . . 1337 . 161 ALA HB H 1.00 . . 1338 . 162 ALA N N 124.4 . . 1339 . 162 ALA H H 8.32 . . 1340 . 162 ALA CA C 51.19 . . 1341 . 162 ALA HA H 4.49 . . 1342 . 162 ALA CB C 17.3 . . 1343 . 162 ALA HB H 1.42 . . 1344 . 163 HIS N N 118.57 . . 1345 . 163 HIS H H 6.81 . . 1346 . 163 HIS CA C 53.7 . . 1347 . 163 HIS HA H 4.97 . . 1348 . 163 HIS CB C 31.2 . . 1349 . 163 HIS HB2 H 2.98 . . 1350 . 163 HIS HB3 H 1.90 . . 1351 . 163 HIS HD2 H 7.61 . . 1352 . 164 GLY N N 102.27 . . 1353 . 164 GLY H H 6.14 . . 1354 . 164 GLY CA C 48.1 . . 1355 . 164 GLY HA2 H 4.24 . . 1356 . 164 GLY HA3 H 3.46 . . 1357 . 165 ASN N N 115.4 . . 1358 . 165 ASN H H 10.03 . . 1359 . 165 ASN CA C 57.25 . . 1360 . 165 ASN HA H 4.85 . . 1361 . 165 ASN CB C 38.6 . . 1362 . 165 ASN HB2 H 2.46 . . 1363 . 165 ASN HB3 H 3.31 . . 1364 . 166 SER N N 110.0 . . 1365 . 166 SER H H 7.86 . . 1366 . 166 SER CA C 59.0 . . 1367 . 166 SER HA H 4.27 . . 1368 . 166 SER CB C 63.1 . . 1369 . 166 SER HB2 H 3.81 . . 1370 . 166 SER HB3 H 3.76 . . 1371 . 167 LEU N N 118.6 . . 1372 . 167 LEU H H 8.40 . . 1373 . 167 LEU CA C 57.85 . . 1374 . 167 LEU HA H 4.07 . . 1375 . 167 LEU CB C 41.34 . . 1376 . 167 LEU HB2 H 1.99 . . 1377 . 167 LEU HB3 H 1.22 . . 1378 . 167 LEU CG C 27.1 . . 1379 . 167 LEU CD1 C 23.95 . . 1380 . 167 LEU HD1 H 0.78 . . 1381 . 167 LEU CD2 C 24.7 . . 1382 . 167 LEU HD2 H 0.61 . . 1383 . 168 ARG N N 117.8 . . 1384 . 168 ARG H H 8.37 . . 1385 . 168 ARG CA C 61.04 . . 1386 . 168 ARG HA H 3.67 . . 1387 . 168 ARG CB C 30.1 . . 1388 . 168 ARG HB2 H 2.18 . . 1389 . 168 ARG HB3 H 1.61 . . 1390 . 168 ARG CD C 43.5 . . 1391 . 169 ALA N N 117.5 . . 1392 . 169 ALA H H 6.99 . . 1393 . 169 ALA CA C 55.54 . . 1394 . 169 ALA HA H 3.94 . . 1395 . 169 ALA CB C 18.45 . . 1396 . 169 ALA HB H 1.44 . . 1397 . 170 LEU N N 113.6 . . 1398 . 170 LEU H H 6.67 . . 1399 . 170 LEU CA C 57.2 . . 1400 . 170 LEU HA H 3.54 . . 1401 . 170 LEU CB C 40.78 . . 1402 . 170 LEU HB2 H 1.73 . . 1403 . 170 LEU HB3 H 0.83 . . 1404 . 170 LEU CD1 C 23.66 . . 1405 . 170 LEU HD1 H 0.08 . . 1406 . 170 LEU CD2 C 26.5 . . 1407 . 170 LEU HD2 H 0.54 . . 1408 . 171 ILE N N 119.71 . . 1409 . 171 ILE H H 8.22 . . 1410 . 171 ILE CA C 65.97 . . 1411 . 171 ILE HA H 3.23 . . 1412 . 171 ILE CB C 38.5 . . 1413 . 171 ILE HB H 1.56 . . 1414 . 171 ILE HG12 H 1.47 . . 1415 . 171 ILE CG2 C 17.0 . . 1416 . 171 ILE HG2 H 0.69 . . 1417 . 171 ILE CD1 C 14.9 . . 1418 . 171 ILE HD1 H 0.86 . . 1419 . 172 MET N N 117.7 . . 1420 . 172 MET H H 8.133 . . 1421 . 172 MET CA C 59.88 . . 1422 . 172 MET HA H 3.67 . . 1423 . 172 MET CB C 32.4 . . 1424 . 172 MET HB2 H 2.18 . . 1425 . 172 MET CG C 30.9 . . 1426 . 172 MET HE H 1.58 . . 1427 . 173 ASP N N 118.8 . . 1428 . 173 ASP H H 7.03 . . 1429 . 173 ASP CA C 57.56 . . 1430 . 173 ASP HA H 4.40 . . 1431 . 173 ASP CB C 44.24 . . 1432 . 173 ASP HB2 H 2.58 . . 1433 . 173 ASP HB3 H 2.60 . . 1434 . 174 LEU N N 119.0 . . 1435 . 174 LEU H H 8.51 . . 1436 . 174 LEU CA C 58.14 . . 1437 . 174 LEU HA H 3.93 . . 1438 . 174 LEU CB C 43.95 . . 1439 . 174 LEU HB2 H 1.45 . . 1440 . 174 LEU HB3 H 0.73 . . 1441 . 174 LEU CD1 C 24.25 . . 1442 . 174 LEU HD1 H -0.15 . . 1443 . 174 LEU CD2 C 23.95 . . 1444 . 174 LEU HD2 H 0.64 . . 1445 . 175 GLU N N 111.99 . . 1446 . 175 GLU H H 8.22 . . 1447 . 175 GLU CA C 56.1 . . 1448 . 175 GLU HA H 3.88 . . 1449 . 175 GLU CB C 29.7 . . 1450 . 175 GLU HB2 H 2.06 . . 1451 . 175 GLU HB3 H 2.09 . . 1452 . 175 GLU CG C 37.3 . . 1453 . 176 GLY N N 110.1 . . 1454 . 176 GLY H H 7.40 . . 1455 . 176 GLY CA C 47.71 . . 1456 . 176 GLY HA2 H 3.95 . . 1457 . 176 GLY HA3 H 3.83 . . 1458 . 177 LEU N N 118.28 . . 1459 . 177 LEU H H 7.98 . . 1460 . 177 LEU CA C 52.9 . . 1461 . 177 LEU HA H 4.57 . . 1462 . 177 LEU CB C 43.9 . . 1463 . 177 LEU HB2 H 1.40 . . 1464 . 177 LEU HB3 H 1.55 . . 1465 . 177 LEU CG C 26.0 . . 1466 . 177 LEU HG H 1.55 . . 1467 . 177 LEU CD1 C 21.6 . . 1468 . 177 LEU HD1 H 0.68 . . 1469 . 177 LEU CD2 C 25.9 . . 1470 . 177 LEU HD2 H 0.62 . . 1471 . 178 THR N N 109.3 . . 1472 . 178 THR H H 8.26 . . 1473 . 178 THR CA C 59.8 . . 1474 . 178 THR HA H 4.30 . . 1475 . 178 THR CB C 70.9 . . 1476 . 178 THR HB H 4.49 . . 1477 . 178 THR CG2 C 21.92 . . 1478 . 178 THR HG2 H 1.21 . . 1479 . 179 GLY N N 109.42 . . 1480 . 179 GLY H H 8.56 . . 1481 . 179 GLY CA C 45.69 . . 1482 . 179 GLY HA2 H 2.87 . . 1483 . 179 GLY HA3 H 2.21 . . 1484 . 180 ASP N N 115.6 . . 1485 . 180 ASP H H 7.65 . . 1486 . 180 ASP CA C 55.6 . . 1487 . 180 ASP HA H 4.32 . . 1488 . 180 ASP CB C 40.5 . . 1489 . 180 ASP HB2 H 2.53 . . 1490 . 180 ASP HB3 H 2.42 . . 1491 . 181 GLN N N 115.3 . . 1492 . 181 GLN H H 7.28 . . 1493 . 181 GLN CA C 57.4 . . 1494 . 181 GLN HA H 4.05 . . 1495 . 181 GLN CB C 30.2 . . 1496 . 181 GLN HB2 H 1.95 . . 1497 . 181 GLN CG C 33.1 . . 1498 . 182 ILE N N 119.14 . . 1499 . 182 ILE H H 8.17 . . 1500 . 182 ILE CA C 60.2 . . 1501 . 182 ILE HA H 4.12 . . 1502 . 182 ILE CB C 37.8 . . 1503 . 182 ILE HB H 1.54 . . 1504 . 182 ILE CG1 C 29.5 . . 1505 . 182 ILE HG12 H 1.07 . . 1506 . 182 ILE CG2 C 20.18 . . 1507 . 182 ILE HG2 H 1.15 . . 1508 . 182 ILE CD1 C 14.39 . . 1509 . 182 ILE HD1 H 0.85 . . 1510 . 183 VAL N N 115.0 . . 1511 . 183 VAL H H 7.10 . . 1512 . 183 VAL CA C 63.94 . . 1513 . 183 VAL HA H 3.90 . . 1514 . 183 VAL CB C 31.2 . . 1515 . 183 VAL HB H 2.38 . . 1516 . 183 VAL CG1 C 19.3 . . 1517 . 183 VAL HG1 H 1.03 . . 1518 . 183 VAL CG2 C 21.63 . . 1519 . 183 VAL HG2 H 1.07 . . 1520 . 184 LYS N N 116.2 . . 1521 . 184 LYS H H 6.96 . . 1522 . 184 LYS CA C 55.6 . . 1523 . 184 LYS HA H 4.27 . . 1524 . 184 LYS CB C 32.6 . . 1525 . 184 LYS HB2 H 1.72 . . 1526 . 184 LYS HB3 H 2.04 . . 1527 . 184 LYS CG C 25.1 . . 1528 . 184 LYS HG2 H 1.46 . . 1529 . 184 LYS CD C 29.1 . . 1530 . 184 LYS HD2 H 1.63 . . 1531 . 184 LYS CE C 41.8 . . 1532 . 185 ARG N N 120.01 . . 1533 . 185 ARG H H 7.26 . . 1534 . 185 ARG CA C 54.3 . . 1535 . 185 ARG HA H 4.34 . . 1536 . 185 ARG CB C 29.9 . . 1537 . 185 ARG HB2 H 1.79 . . 1538 . 185 ARG HB3 H 1.55 . . 1539 . 185 ARG CD C 41.7 . . 1540 . 185 ARG HD2 H 3.08 . . 1541 . 185 ARG HD3 H 3.31 . . 1542 . 185 ARG HE H 6.91 . . 1543 . 186 GLU N N 127.15 . . 1544 . 186 GLU H H 8.72 . . 1545 . 186 GLU CA C 55.5 . . 1546 . 186 GLU HA H 4.27 . . 1547 . 186 GLU CB C 30.5 . . 1548 . 186 GLU HB2 H 1.89 . . 1549 . 186 GLU HB3 H 2.15 . . 1550 . 186 GLU CG C 35.7 . . 1551 . 186 GLU HG2 H 2.23 . . 1552 . 186 GLU HG3 H 2.23 . . 1553 . 187 LEU N N 125.43 . . 1554 . 187 LEU H H 8.54 . . 1555 . 187 LEU CA C 53.3 . . 1556 . 187 LEU HA H 4.58 . . 1557 . 187 LEU CB C 43.95 . . 1558 . 187 LEU HB2 H 1.39 . . 1559 . 187 LEU HB3 H 1.41 . . 1560 . 187 LEU CG C 26.7 . . 1561 . 187 LEU HG H 1.45 . . 1562 . 187 LEU CD1 C 25.2 . . 1563 . 187 LEU HD1 H 0.77 . . 1564 . 187 LEU CD2 C 25.7 . . 1565 . 187 LEU HD2 H 0.79 . . 1566 . 188 ALA N N 127.5 . . 1567 . 188 ALA H H 8.46 . . 1568 . 188 ALA CA C 51.7 . . 1569 . 188 ALA HA H 4.37 . . 1570 . 188 ALA CB C 18.9 . . 1571 . 188 ALA HB H 1.36 . . 1572 . 189 THR N N 115.14 . . 1573 . 189 THR H H 8.49 . . 1574 . 189 THR CA C 62.49 . . 1575 . 189 THR HA H 3.65 . . 1576 . 189 THR CB C 68.29 . . 1577 . 189 THR HB H 4.11 . . 1578 . 189 THR CG2 C 22.0 . . 1579 . 189 THR HG2 H 1.15 . . 1580 . 190 GLY N N 109.13 . . 1581 . 190 GLY H H 7.86 . . 1582 . 190 GLY CA C 45.98 . . 1583 . 190 GLY HA2 H 3.83 . . 1584 . 190 GLY HA3 H 3.64 . . 1585 . 191 VAL N N 118.85 . . 1586 . 191 VAL H H 6.75 . . 1587 . 191 VAL CA C 59.30 . . 1588 . 191 VAL HA H 4.43 . . 1589 . 191 VAL CB C 32.9 . . 1590 . 191 VAL HB H 1.83 . . 1591 . 191 VAL CG1 C 21.05 . . 1592 . 191 VAL HG1 H 0.73 . . 1593 . 191 VAL CG2 C 21.05 . . 1594 . 191 VAL HG2 H 0.79 . . 1595 . 192 PRO CA C 62.2 . . 1596 . 192 PRO HA H 4.57 . . 1597 . 192 PRO CB C 32.2 . . 1598 . 192 PRO HB2 H 2.42 . . 1599 . 192 PRO HB3 H 1.65 . . 1600 . 192 PRO CG C 26.9 . . 1601 . 192 PRO CD C 50.2 . . 1602 . 193 ILE N N 122.29 . . 1603 . 193 ILE H H 8.93 . . 1604 . 193 ILE CA C 60.2 . . 1605 . 193 ILE HA H 4.47 . . 1606 . 193 ILE CB C 40.3 . . 1607 . 193 ILE HB H 1.75 . . 1608 . 193 ILE CG1 C 26.5 . . 1609 . 193 ILE CG2 C 19.39 . . 1610 . 193 ILE HG2 H 0.56 . . 1611 . 193 ILE CD1 C 15.04 . . 1612 . 193 ILE HD1 H 0.87 . . 1613 . 194 VAL N N 127.15 . . 1614 . 194 VAL H H 8.99 . . 1615 . 194 VAL CA C 61.3 . . 1616 . 194 VAL HA H 4.22 . . 1617 . 194 VAL CB C 32.65 . . 1618 . 194 VAL HB H 1.96 . . 1619 . 194 VAL CG1 C 20.76 . . 1620 . 194 VAL HG1 H 0.41 . . 1621 . 194 VAL CG2 C 20.18 . . 1622 . 194 VAL HG2 H 0.67 . . 1623 . 195 TYR N N 125.15 . . 1624 . 195 TYR H H 9.59 . . 1625 . 195 TYR CA C 58.8 . . 1626 . 195 TYR HA H 4.60 . . 1627 . 195 TYR CB C 40.0 . . 1628 . 195 TYR HB2 H 3.13 . . 1629 . 195 TYR HB3 H 2.65 . . 1630 . 195 TYR CD1 C 131.7 . . 1631 . 195 TYR HD1 H 6.94 . . 1632 . 195 TYR HD2 H 6.94 . . 1633 . 195 TYR CE1 C 117.84 . . 1634 . 195 TYR HE1 H 6.44 . . 1635 . 195 TYR HE2 H 6.44 . . 1636 . 196 HIS N N 121.43 . . 1637 . 196 HIS H H 8.99 . . 1638 . 196 HIS CA C 54.96 . . 1639 . 196 HIS HA H 4.92 . . 1640 . 196 HIS CB C 27.5 . . 1641 . 196 HIS HB2 H 2.97 . . 1642 . 196 HIS HB3 H 3.39 . . 1643 . 196 HIS HD2 H 8.15 . . 1644 . 197 LEU N N 124.57 . . 1645 . 197 LEU H H 8.14 . . 1646 . 197 LEU CA C 52.35 . . 1647 . 197 LEU HA H 5.35 . . 1648 . 197 LEU CB C 45.11 . . 1649 . 197 LEU HB2 H 1.40 . . 1650 . 197 LEU HB3 H 1.21 . . 1651 . 197 LEU CG C 26.56 . . 1652 . 197 LEU HG H 1.59 . . 1653 . 197 LEU CD1 C 23.37 . . 1654 . 197 LEU HD1 H 0.86 . . 1655 . 197 LEU CD2 C 23.37 . . 1656 . 197 LEU HD2 H 0.85 . . 1657 . 198 ASP N N 120.7 . . 1658 . 198 ASP H H 9.07 . . 1659 . 198 ASP CA C 52.35 . . 1660 . 198 ASP HA H 4.79 . . 1661 . 198 ASP CB C 41.05 . . 1662 . 198 ASP HB2 H 3.49 . . 1663 . 198 ASP HB3 H 2.66 . . 1664 . 199 LYS N N 117.14 . . 1665 . 199 LYS H H 8.60 . . 1666 . 199 LYS CA C 58.3 . . 1667 . 199 LYS HA H 3.88 . . 1668 . 199 LYS CB C 31.6 . . 1669 . 199 LYS HB2 H 1.77 . . 1670 . 199 LYS HB3 H 1.86 . . 1671 . 199 LYS CG C 23.9 . . 1672 . 199 LYS HG2 H 1.38 . . 1673 . 199 LYS HD2 H 1.65 . . 1674 . 199 LYS HD3 H 1.65 . . 1675 . 199 LYS CE C 42.1 . . 1676 . 199 LYS HE2 H 3.02 . . 1677 . 199 LYS HE3 H 3.02 . . 1678 . 200 ASP N N 118.85 . . 1679 . 200 ASP H H 8.23 . . 1680 . 200 ASP CA C 53.9 . . 1681 . 200 ASP HA H 4.82 . . 1682 . 200 ASP CB C 41.9 . . 1683 . 200 ASP HB2 H 2.90 . . 1684 . 200 ASP HB3 H 2.58 . . 1685 . 201 GLY N N 108.56 . . 1686 . 201 GLY H H 8.36 . . 1687 . 201 GLY CA C 45.69 . . 1688 . 201 GLY HA2 H 3.96 . . 1689 . 201 GLY HA3 H 3.22 . . 1690 . 202 LYS N N 120.28 . . 1691 . 202 LYS H H 8.54 . . 1692 . 202 LYS CA C 54.67 . . 1693 . 202 LYS HA H 4.43 . . 1694 . 202 LYS CB C 32.4 . . 1695 . 202 LYS HB2 H 1.83 . . 1696 . 202 LYS HB3 H 2.10 . . 1697 . 202 LYS CD C 42.1 . . 1698 . 202 LYS HD2 H 3.19 . . 1699 . 203 TYR N N 122.01 . . 1700 . 203 TYR H H 8.75 . . 1701 . 203 TYR CA C 59.31 . . 1702 . 203 TYR HA H 4.15 . . 1703 . 203 TYR CB C 39.61 . . 1704 . 203 TYR HB2 H 3.11 . . 1705 . 203 TYR HB3 H 2.90 . . 1706 . 203 TYR HD1 H 7.06 . . 1707 . 203 TYR HD2 H 7.06 . . 1708 . 204 VAL N N 128.29 . . 1709 . 204 VAL H H 8.14 . . 1710 . 204 VAL CA C 63.94 . . 1711 . 204 VAL HA H 3.94 . . 1712 . 204 VAL CB C 33.4 . . 1713 . 204 VAL HB H 1.72 . . 1714 . 204 VAL CG1 C 20.7 . . 1715 . 204 VAL HG1 H 0.85 . . 1716 . 204 VAL CG2 C 21.92 . . 1717 . 204 VAL HG2 H 1.01 . . 1718 . 205 SER N N 110.85 . . 1719 . 205 SER H H 7.85 . . 1720 . 205 SER CA C 57.85 . . 1721 . 205 SER HA H 4.39 . . 1722 . 205 SER CB C 64.4 . . 1723 . 205 SER HB2 H 3.99 . . 1724 . 205 SER HB3 H 3.78 . . 1725 . 206 LYS N N 116.0 . . 1726 . 206 LYS H H 8.58 . . 1727 . 206 LYS CA C 54.01 . . 1728 . 206 LYS HA H 5.73 . . 1729 . 206 LYS CB C 35.9 . . 1730 . 206 LYS HB2 H 1.47 . . 1731 . 206 LYS HB3 H 1.12 . . 1732 . 206 LYS CG C 23.0 . . 1733 . 206 LYS CE C 42.3 . . 1734 . 206 LYS HE2 H 2.87 . . 1735 . 206 LYS HE3 H 2.87 . . 1736 . 207 GLU N N 118.9 . . 1737 . 207 GLU H H 9.02 . . 1738 . 207 GLU CA C 54.5 . . 1739 . 207 GLU HA H 4.61 . . 1740 . 207 GLU CB C 34.10 . . 1741 . 207 GLU HB2 H 2.08 . . 1742 . 207 GLU HB3 H 1.87 . . 1743 . 207 GLU CG C 36.7 . . 1744 . 208 LEU N N 124.57 . . 1745 . 208 LEU H H 8.72 . . 1746 . 208 LEU CA C 54.1 . . 1747 . 208 LEU HA H 4.65 . . 1748 . 208 LEU CB C 42.5 . . 1749 . 208 LEU HB2 H 1.61 . . 1750 . 208 LEU HB3 H 1.31 . . 1751 . 208 LEU CG C 26.9 . . 1752 . 208 LEU CD1 C 24.3 . . 1753 . 208 LEU HD1 H 0.79 . . 1754 . 208 LEU CD2 C 24.5 . . 1755 . 208 LEU HD2 H 0.85 . . 1756 . 209 ILE N N 124.86 . . 1757 . 209 ILE H H 8.41 . . 1758 . 209 ILE CA C 58.3 . . 1759 . 209 ILE HA H 4.29 . . 1760 . 209 ILE CB C 33.5 . . 1761 . 209 ILE HB H 2.11 . . 1762 . 209 ILE CG1 C 26.2 . . 1763 . 209 ILE HG12 H 1.06 . . 1764 . 209 ILE HG13 H 1.33 . . 1765 . 209 ILE CG2 C 18.45 . . 1766 . 209 ILE HG2 H 0.86 . . 1767 . 209 ILE CD1 C 10.04 . . 1768 . 209 ILE HD1 H 0.62 . . 1769 . 210 ASP H H 7.97 . . 1770 . 211 ASN H H 7.75 . . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'Phosphoglycerate Mutase' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 THR H 2 THR HA 7.2 . . 1.00 2 3JHNHA 3 THR H 3 THR HA 7.9 . . 1.00 3 3JHNHA 4 GLU H 4 GLU HA 5.2 . . 1.00 4 3JHNHA 5 ALA H 5 ALA HA 5.2 . . 1.00 5 3JHNHA 6 ALA H 6 ALA HA 7.4 . . 1.00 6 3JHNHA 7 PRO H 7 PRO HA 3.7 . . 1.00 7 3JHNHA 8 ASN H 8 ASN HA 8.8 . . 1.00 8 3JHNHA 9 LEU H 9 LEU HA 8.3 . . 1.00 9 3JHNHA 10 LEU H 10 LEU HA 5.9 . . 1.00 10 3JHNHA 11 VAL H 11 VAL HA 8.6 . . 1.00 11 3JHNHA 12 LEU H 12 LEU HA 8.7 . . 1.00 12 3JHNHA 13 THR H 13 THR HA 8.1 . . 1.00 13 3JHNHA 14 ARG H 14 ARG HA 7.3 . . 1.00 14 3JHNHA 15 HIS H 15 HIS HA 4.2 . . 1.00 15 3JHNHA 16 GLY H 16 GLY HA 6.0 . . 1.00 16 3JHNHA 17 GLU H 17 GLU HA 2.0 . . 1.00 17 3JHNHA 18 SER H 18 SER HA 8.5 . . 1.00 18 3JHNHA 19 GLU H 19 GLU HA 2.8 . . 1.00 19 3JHNHA 20 TRP H 20 TRP HA 9.2 . . 1.00 20 3JHNHA 21 ASN H 21 ASN HA 9.5 . . 0.5 21 3JHNHA 22 LYS H 22 LYS HA 7.8 . . 1.00 22 3JHNHA 24 ASN H 24 ASN HA 6.9 . . 1.00 23 3JHNHA 25 LEU H 25 LEU HA 9.0 . . 1.8 24 3JHNHA 26 PHE H 26 PHE HA 5.3 . . 1.00 25 3JHNHA 27 THR H 27 THR HA 5.2 . . 1.00 26 3JHNHA 28 GLY H 28 GLY HA 6.0 . . 1.00 27 3JHNHA 29 TRP H 29 TRP HA 3.4 . . 1.00 28 3JHNHA 30 LYS H 30 LYS HA 4.2 . . 1.00 29 3JHNHA 31 ASP H 31 ASP HA 8.5 . . 1.00 30 3JHNHA 32 PRO H 32 PRO HA 9.1 . . 1.00 31 3JHNHA 33 ALA H 33 ALA HA 5.4 . . 1.00 32 3JHNHA 34 LEU H 34 LEU HA 4.4 . . 1.00 33 3JHNHA 35 SER H 35 SER HA 7.8 . . 1.8 34 3JHNHA 36 GLU H 36 GLU HA 3.5 . . 1.00 35 3JHNHA 37 THR H 37 THR HA 5.7 . . 1.00 36 3JHNHA 38 GLY H 38 GLY HA 5.8 . . 1.00 37 3JHNHA 39 ILE H 39 ILE HA 5.0 . . 1.00 38 3JHNHA 40 LYS H 40 LYS HA 4.3 . . 1.00 39 3JHNHA 41 GLU H 41 GLU HA 4.0 . . 1.00 40 3JHNHA 42 ALA H 42 ALA HA 5.0 . . 1.00 41 3JHNHA 43 LYS H 43 LYS HA 4.0 . . 0.5 42 3JHNHA 45 GLY H 45 GLY HA 7.9 . . 1.00 43 3JHNHA 46 GLY H 46 GLY HA 5.6 . . 1.00 44 3JHNHA 47 GLU H 47 GLU HA 3.6 . . 1.00 45 3JHNHA 48 ARG H 48 ARG HA 3.6 . . 1.00 46 3JHNHA 49 LEU H 49 LEU HA 3.5 . . 1.00 47 3JHNHA 50 LYS H 50 LYS HA 3.5 . . 1.00 48 3JHNHA 51 SER H 51 SER HA 3.3 . . 1.00 49 3JHNHA 52 ARG H 52 ARG HA 7.9 . . 1.00 50 3JHNHA 53 GLY H 53 GLY HA 7.4 . . 1.00 51 3JHNHA 54 TYR H 54 TYR HA 6.8 . . 1.00 52 3JHNHA 55 LYS H 55 LYS HA 7.2 . . 1.00 53 3JHNHA 56 PHE H 56 PHE HA 7.5 . . 1.00 54 3JHNHA 57 ASP H 57 ASP HA 8.9 . . 1.00 55 3JHNHA 58 ILE H 58 ILE HA 5.2 . . 1.00 56 3JHNHA 59 ALA H 59 ALA HA 8.3 . . 1.00 57 3JHNHA 60 PHE H 60 PHE HA 8.7 . . 1.00 58 3JHNHA 61 THR H 61 THR HA 7.0 . . 1.00 59 3JHNHA 62 SER H 62 SER HA 8.6 . . 1.00 60 3JHNHA 63 ALA H 63 ALA HA 5.8 . . 1.00 61 3JHNHA 64 LEU H 64 LEU HA 7.3 . . 1.00 62 3JHNHA 65 GLN H 65 GLN HA 7.5 . . 1.00 63 3JHNHA 66 ARG H 66 ARG HA 5.3 . . 1.00 64 3JHNHA 67 ALA H 67 ALA HA 8.0 . . 1.00 65 3JHNHA 68 GLN H 68 GLN HA 7.9 . . 1.00 66 3JHNHA 69 LYS H 69 LYS HA 4.1 . . 1.00 67 3JHNHA 70 THR H 70 THR HA 5.0 . . 1.00 68 3JHNHA 71 CYS H 71 CYS HA 8.8 . . 1.00 69 3JHNHA 72 GLN H 72 GLN HA 8.8 . . 1.00 70 3JHNHA 73 ILE H 73 ILE HA 8.5 . . 1.00 71 3JHNHA 74 ILE H 74 ILE HA 7.6 . . 1.00 72 3JHNHA 75 LEU H 75 LEU HA 2.9 . . 1.00 73 3JHNHA 76 GLU H 76 GLU HA 2.3 . . 1.00 74 3JHNHA 77 GLU H 77 GLU HA 5.0 . . 1.00 75 3JHNHA 78 VAL H 78 VAL HA 6.9 . . 1.00 76 3JHNHA 79 GLY H 79 GLY HA 6.5 . . 1.00 77 3JHNHA 80 GLU H 80 GLU HA 7.6 . . 1.00 78 3JHNHA 81 PRO H 81 PRO HA 8.8 . . 1.00 79 3JHNHA 82 ASN H 82 ASN HA 9.0 . . 1.00 80 3JHNHA 83 LEU H 83 LEU HA 3.0 . . 1.00 81 3JHNHA 84 GLU H 84 GLU HA 3.0 . . 1.00 82 3JHNHA 85 THR H 85 THR HA 7.0 . . 1.00 83 3JHNHA 86 ILE H 86 ILE HA 8.5 . . 1.00 84 3JHNHA 87 LYS H 87 LYS HA 6.8 . . 1.00 85 3JHNHA 88 SER H 88 SER HA 8.3 . . 1.00 86 3JHNHA 89 GLU H 89 GLU HA 3.8 . . 1.6 87 3JHNHA 90 LYS H 90 LYS HA 9.7 . . 1.00 88 3JHNHA 91 LEU H 91 LEU HA 8.5 . . 1.00 89 3JHNHA 92 ASN H 92 ASN HA 5.2 . . 1.00 90 3JHNHA 93 GLU H 93 GLU HA 9.1 . . 1.00 91 3JHNHA 94 ARG H 94 ARG HA 7.1 . . 1.00 92 3JHNHA 95 TYR H 95 TYR HA 4.0 . . 1.00 93 3JHNHA 96 TYR H 96 TYR HA 8.2 . . 1.00 94 3JHNHA 97 GLY H 97 GLY HA 4.1 . . 1.00 95 3JHNHA 98 ASP H 98 ASP HA 9.5 . . 1.00 96 3JHNHA 99 LEU H 99 LEU HA 6.7 . . 1.2 97 3JHNHA 100 GLN H 100 GLN HA 3.7 . . 1.2 98 3JHNHA 101 GLY H 101 GLY HA 7.0 . . 1.00 99 3JHNHA 102 LEU H 102 LEU HA 8.1 . . 1.00 100 3JHNHA 103 ASN H 103 ASN HA 5.7 . . 1.00 101 3JHNHA 104 LYS H 104 LYS HA 8.9 . . 1.00 102 3JHNHA 105 ASP H 105 ASP HA 6.1 . . 1.00 103 3JHNHA 106 ASP H 106 ASP HA 5.2 . . 1.00 104 3JHNHA 107 ALA H 107 ALA HA 3.8 . . 1.00 105 3JHNHA 108 ARG H 108 ARG HA 3.8 . . 1.00 106 3JHNHA 109 LYS H 109 LYS HA 4.1 . . 1.00 107 3JHNHA 110 LYS H 110 LYS HA 5.5 . . 1.00 108 3JHNHA 111 TRP H 111 TRP HA 7.2 . . 1.00 109 3JHNHA 112 GLY H 112 GLY HA 3.8 . . 1.00 110 3JHNHA 113 ALA H 113 ALA HA 3.8 . . 1.00 111 3JHNHA 114 GLU H 114 GLU HA 4.6 . . 1.00 112 3JHNHA 115 GLN H 115 GLN HA 4.2 . . 1.00 113 3JHNHA 116 VAL H 116 VAL HA 4.8 . . 1.00 114 3JHNHA 117 GLN H 117 GLN HA 4.0 . . 1.00 115 3JHNHA 118 ILE H 118 ILE HA 3.1 . . 1.00 116 3JHNHA 119 TRP H 119 TRP HA 7.6 . . 1.00 117 3JHNHA 120 ARG H 120 ARG HA 4.3 . . 1.00 118 3JHNHA 121 ARG H 121 ARG HA 8.8 . . 1.00 119 3JHNHA 122 SER H 122 SER HA 6.5 . . 1.00 120 3JHNHA 123 TYR H 123 TYR HA 4.8 . . 1.00 121 3JHNHA 124 ASP H 124 ASP HA 8.5 . . 1.00 122 3JHNHA 125 ILE H 125 ILE HA 8.5 . . 1.00 123 3JHNHA 126 ALA H 126 ALA HA 6.0 . . 1.00 124 3JHNHA 127 PRO H 127 PRO HA 9.5 . . 1.00 125 3JHNHA 128 PRO H 128 PRO HA 10.0 . . 1.00 126 3JHNHA 129 ASN H 129 ASN HA 4.2 . . 1.00 127 3JHNHA 130 GLY H 130 GLY HA 6.5 . . 1.00 128 3JHNHA 131 GLU H 131 GLU HA 8.5 . . 1.00 129 3JHNHA 132 SER H 132 SER HA 7.2 . . 1.00 130 3JHNHA 133 LEU H 133 LEU HA 8.1 . . 1.00 131 3JHNHA 134 LYS H 134 LYS HA 3.0 . . 1.00 132 3JHNHA 135 ASP H 135 ASP HA 4.3 . . 1.00 133 3JHNHA 136 THR H 136 THR HA 4.9 . . 1.00 134 3JHNHA 137 ALA H 137 ALA HA 3.8 . . 1.00 135 3JHNHA 138 GLU H 138 GLU HA 5.0 . . 1.00 136 3JHNHA 139 ARG H 139 ARG HA 8.5 . . 1.00 137 3JHNHA 140 VAL H 140 VAL HA 4.2 . . 1.00 138 3JHNHA 141 LEU H 141 LEU HA 3.3 . . 1.00 139 3JHNHA 142 PRO H 142 PRO HA 6.4 . . 1.00 140 3JHNHA 143 TYR H 143 TYR HA 5.1 . . 1.00 141 3JHNHA 144 TYR H 144 TYR HA 4.2 . . 1.00 142 3JHNHA 145 LYS H 145 LYS HA 3.8 . . 1.00 143 3JHNHA 146 SER H 146 SER HA 6.5 . . 1.00 144 3JHNHA 147 THR H 147 THR HA 10.0 . . 1.00 145 3JHNHA 148 ILE H 148 ILE HA 10.0 . . 1.00 146 3JHNHA 149 VAL H 149 VAL HA 2.2 . . 1.00 147 3JHNHA 150 PRO H 150 PRO HA 7.2 . . 1.00 148 3JHNHA 152 ILE H 152 ILE HA 4.4 . . 1.00 149 3JHNHA 154 LYS H 154 LYS HA 7.9 . . 1.00 150 3JHNHA 155 GLY H 155 GLY HA 6.8 . . 1.00 151 3JHNHA 156 GLU H 156 GLU HA 6.5 . . 1.00 152 3JHNHA 157 LYS H 157 LYS HA 6.4 . . 1.00 153 3JHNHA 158 VAL H 158 VAL HA 7.8 . . 1.00 154 3JHNHA 159 LEU H 159 LEU HA 8.7 . . 1.00 155 3JHNHA 160 ILE H 160 ILE HA 8.3 . . 1.00 156 3JHNHA 161 ALA H 161 ALA HA 9.0 . . 1.00 157 3JHNHA 162 ALA H 162 ALA HA 6.5 . . 1.00 158 3JHNHA 163 HIS H 163 HIS HA 7.0 . . 1.00 159 3JHNHA 164 GLY H 164 GLY HA 7.2 . . 1.00 160 3JHNHA 165 ASN H 165 ASN HA 7.6 . . 1.00 161 3JHNHA 166 SER H 166 SER HA 7.9 . . 1.00 162 3JHNHA 167 LEU H 167 LEU HA 6.8 . . 1.00 163 3JHNHA 168 ARG H 168 ARG HA 1.8 . . 1.00 164 3JHNHA 169 ALA H 169 ALA HA 3.9 . . 1.00 165 3JHNHA 170 LEU H 170 LEU HA 5.1 . . 1.00 166 3JHNHA 171 ILE H 171 ILE HA 3.8 . . 1.00 167 3JHNHA 172 MET H 172 MET HA 2.8 . . 1.00 168 3JHNHA 173 ASP H 173 ASP HA 5.8 . . 1.00 169 3JHNHA 174 LEU H 174 LEU HA 3.9 . . 1.00 170 3JHNHA 175 GLU H 175 GLU HA 7.4 . . 1.00 171 3JHNHA 176 GLY H 176 GLY HA 6.0 . . 1.00 172 3JHNHA 177 LEU H 177 LEU HA 7.0 . . 1.00 173 3JHNHA 178 THR H 178 THR HA 7.4 . . 1.00 174 3JHNHA 179 GLY H 179 GLY HA 5.6 . . 1.00 175 3JHNHA 180 ASP H 180 ASP HA 4.6 . . 1.00 176 3JHNHA 181 GLN H 181 GLN HA 6.3 . . 1.00 177 3JHNHA 182 ILE H 182 ILE HA 3.8 . . 1.00 178 3JHNHA 183 VAL H 183 VAL HA 4.7 . . 1.00 179 3JHNHA 184 LYS H 184 LYS HA 8.2 . . 1.00 180 3JHNHA 185 ARG H 185 ARG HA 6.6 . . 1.00 181 3JHNHA 186 GLU H 186 GLU HA 7.1 . . 1.00 182 3JHNHA 187 LEU H 187 LEU HA 8.1 . . 1.00 183 3JHNHA 188 ALA H 188 ALA HA 5.0 . . 1.00 184 3JHNHA 189 THR H 189 THR HA 5.0 . . 1.00 185 3JHNHA 190 GLY H 190 GLY HA 6.0 . . 1.00 186 3JHNHA 191 VAL H 191 VAL HA 8.0 . . 1.00 187 3JHNHA 192 PRO H 192 PRO HA 3.9 . . 1.00 188 3JHNHA 193 ILE H 193 ILE HA 8.5 . . 1.00 189 3JHNHA 194 VAL H 194 VAL HA 7.9 . . 1.00 190 3JHNHA 195 TYR H 195 TYR HA 8.2 . . 1.00 191 3JHNHA 196 HIS H 196 HIS HA 8.6 . . 1.00 192 3JHNHA 197 LEU H 197 LEU HA 8.2 . . 1.00 193 3JHNHA 198 ASP H 198 ASP HA 6.5 . . 1.00 194 3JHNHA 199 LYS H 199 LYS HA 3.0 . . 1.00 195 3JHNHA 200 ASP H 200 ASP HA 8.9 . . 1.00 196 3JHNHA 201 GLY H 201 GLY HA 6.5 . . 1.00 197 3JHNHA 202 LYS H 202 LYS HA 7.4 . . 1.00 198 3JHNHA 203 TYR H 203 TYR HA 3.0 . . 1.00 199 3JHNHA 204 VAL H 204 VAL HA 10.0 . . 1.00 200 3JHNHA 205 SER H 205 SER HA 6.0 . . 1.00 201 3JHNHA 206 LYS H 206 LYS HA 7.0 . . 1.00 202 3JHNHA 207 GLU H 207 GLU HA 7.6 . . 1.00 203 3JHNHA 208 LEU H 208 LEU HA 7.8 . . 1.00 stop_ save_