data_6531 #Corrected using PDB structure: 2H2KB # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 41 L HA 4.10 2.00 # 73 F HA 4.85 2.93 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 12 S CB 72.41 62.81 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.06 2.44 2.83 2.79 -0.24 -0.03 # #bmr6531.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6531.str file): #HA CA CB CO N HN #N/A +2.63 +2.63 +2.79 -0.24 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.22 +/-0.19 +/-0.24 +/-0.36 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.695 0.975 0.994 0.695 0.781 0.722 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.136 1.054 0.866 1.048 1.677 0.329 # save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Calcium-S100A13 (minimized mean structure) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arnesano F. . . 2 Banci L. . . 3 Bertini I. . . 4 Fantoni A. . . 5 Tenori L. . . 6 Viezzoli M. S. . stop_ _BMRB_accession_number 6531 _BMRB_flat_file_name bmr6531.str _Entry_type new _Submission_date 2005-03-03 _Accession_date 2005-03-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 536 '13C chemical shifts' 406 '15N chemical shifts' 95 stop_ loop_ _Related_BMRB_accession_number _Relationship 6532 "apo-S100A13" stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structural interplay between calcium(II) and copper(II) binding to S100A13 protein. ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 16145699 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arnesano F. . . 2 Banci L. . . 3 Bertini I. . . 4 Fantoni A. . . 5 Tenori L. . . 6 Viezzoli M. S. . stop_ _Journal_abbreviation "Angew. Chem. Int. Ed. Engl." _Journal_volume 44 _Journal_issue 39 _Page_first 6341 _Page_last 6344 _Year 2005 loop_ _Keyword "S100A13" "EF hand calcium-binding proteins" "Copper(II)" "NMR structure" "Structural Genomics" "Structural Proteomics in Europe" "SPINE" stop_ save_ save_system_A13 _Saveframe_category molecular_system _Mol_system_name "S100 calcium-binding protein A13" _Abbreviation_common "S100 calcium-binding protein A13" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "S100 calcium-binding protein A13 chain A" $A13 "S100 calcium-binding protein A13 chain B" $A13 "CALCIUM (II) ION 1" $CA_2+ "CALCIUM (II) ION 2" $CA_2+ "CALCIUM (II) ION 3" $CA_2+ "CALCIUM (II) ION 4" $CA_2+ stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 "S100 calcium-binding protein A13 chain A" 1 "S100 calcium-binding protein A13 chain B" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1YUT ? . stop_ save_ save_A13 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "S100 calcium-binding protein A13" _Name_variant "S100 calcium-binding protein A13" _Abbreviation_common . _Mol_thiol_state 'not present' _Residue_count 98 _Mol_residue_sequence ; MAAEPLTELEESIETVVTTF FTFARQEGRKDSLSVNEFKE LVTQQLPHLLKDVGSLDEKM KSLDVNQDSELKFNEYWRLI GELAKEIRKKKDLKIRKK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ALA 4 GLU 5 PRO 6 LEU 7 THR 8 GLU 9 LEU 10 GLU 11 GLU 12 SER 13 ILE 14 GLU 15 THR 16 VAL 17 VAL 18 THR 19 THR 20 PHE 21 PHE 22 THR 23 PHE 24 ALA 25 ARG 26 GLN 27 GLU 28 GLY 29 ARG 30 LYS 31 ASP 32 SER 33 LEU 34 SER 35 VAL 36 ASN 37 GLU 38 PHE 39 LYS 40 GLU 41 LEU 42 VAL 43 THR 44 GLN 45 GLN 46 LEU 47 PRO 48 HIS 49 LEU 50 LEU 51 LYS 52 ASP 53 VAL 54 GLY 55 SER 56 LEU 57 ASP 58 GLU 59 LYS 60 MET 61 LYS 62 SER 63 LEU 64 ASP 65 VAL 66 ASN 67 GLN 68 ASP 69 SER 70 GLU 71 LEU 72 LYS 73 PHE 74 ASN 75 GLU 76 TYR 77 TRP 78 ARG 79 LEU 80 ILE 81 GLY 82 GLU 83 LEU 84 ALA 85 LYS 86 GLU 87 ILE 88 ARG 89 LYS 90 LYS 91 LYS 92 ASP 93 LEU 94 LYS 95 ILE 96 ARG 97 LYS 98 LYS stop_ save_ save_CA_2+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'CALCIUM (II) ION' _Abbreviation_common Ca _Name_IUPAC . _BMRB_code CA_2+ _PDB_code CA _Mol_empirical_formula CA1 _Mol_charge 2+ _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA ? 2+ ? ? stop_ save_ save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination "CALCIUM (II) ION 1" . . CA "S100 calcium-binding protein A13 chain A" 24 ALA O single coordination "CALCIUM (II) ION 1" . . CA "S100 calcium-binding protein A13 chain A" 27 GLU O single coordination "CALCIUM (II) ION 1" . . CA "S100 calcium-binding protein A13 chain A" 29 ARG O single coordination "CALCIUM (II) ION 1" . . CA "S100 calcium-binding protein A13 chain A" 32 SER O single coordination "CALCIUM (II) ION 1" . . CA "S100 calcium-binding protein A13 chain A" 37 GLU OE1 single coordination "CALCIUM (II) ION 1" . . CA "S100 calcium-binding protein A13 chain A" 37 GLU OE2 single coordination "CALCIUM (II) ION 2" . . CA "S100 calcium-binding protein A13 chain A" 64 ASP OD1 single coordination "CALCIUM (II) ION 2" . . CA "S100 calcium-binding protein A13 chain A" 66 ASN OD1 single coordination "CALCIUM (II) ION 2" . . CA "S100 calcium-binding protein A13 chain A" 68 ASP OD1 single coordination "CALCIUM (II) ION 2" . . CA "S100 calcium-binding protein A13 chain A" 70 GLU O single coordination "CALCIUM (II) ION 2" . . CA "S100 calcium-binding protein A13 chain A" 75 GLU OE1 single coordination "CALCIUM (II) ION 2" . . CA "S100 calcium-binding protein A13 chain A" 75 GLU OE2 single coordination "CALCIUM (II) ION 3" . . CA "S100 calcium-binding protein A13 chain B" 24 ALA O single coordination "CALCIUM (II) ION 3" . . CA "S100 calcium-binding protein A13 chain B" 29 ARG O single coordination "CALCIUM (II) ION 3" . . CA "S100 calcium-binding protein A13 chain B" 32 SER O single coordination "CALCIUM (II) ION 3" . . CA "S100 calcium-binding protein A13 chain B" 37 GLU OE1 single coordination "CALCIUM (II) ION 3" . . CA "S100 calcium-binding protein A13 chain B" 37 GLU OE2 single coordination "CALCIUM (II) ION 4" . . CA "S100 calcium-binding protein A13 chain B" 64 ASP OD1 single coordination "CALCIUM (II) ION 4" . . CA "S100 calcium-binding protein A13 chain B" 66 ASN OD1 single coordination "CALCIUM (II) ION 4" . . CA "S100 calcium-binding protein A13 chain B" 68 ASP OD1 single coordination "CALCIUM (II) ION 4" . . CA "S100 calcium-binding protein A13 chain B" 70 GLU O single coordination "CALCIUM (II) ION 4" . . CA "S100 calcium-binding protein A13 chain B" 75 GLU OE1 single coordination "CALCIUM (II) ION 4" . . CA "S100 calcium-binding protein A13 chain B" 75 GLU OE2 stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A13 Human 9606 Eukaryota Metazoa Homon sapiens stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $A13 "recombinant technology" . . . . . stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A13 1.5 mM "[U-13C; U-15N]" "sodium acetate buffer" 20 mM . D2O 10 % . stop_ save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "structure solution" stop_ _Details "Guntert et al." save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6 loop_ _Task refinement stop_ _Details "D.A. Case et al." save_ save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-separated NOESY 3D 13C-separated NOESY HNHA ; save_ save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 . pH temperature 298 . K 'ionic strength' 20 . mM pressure 1 . atm stop_ save_ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 water H 1 . ppm . . . . . . 1.0 Urea N 15 . ppm . . . . . . . Dioxane C 13 . ppm . . . . . . . stop_ save_ save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "S100 calcium-binding protein A13 chain A" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ALA H H 8.10 0.000 . 2 2 ALA HA H 4.16 0.000 . 3 2 ALA HB H 1.61 0.000 . 4 2 ALA C C 173.33 0.000 . 5 2 ALA CA C 51.84 0.000 . 6 2 ALA CB C 19.07 0.000 . 7 2 ALA N N 122.86 0.000 . 8 3 ALA H H 8.49 0.000 . 9 3 ALA HA H 4.21 0.000 . 10 3 ALA HB H 1.68 0.000 . 11 3 ALA C C 177.10 0.000 . 12 3 ALA CA C 52.37 0.000 . 13 3 ALA CB C 18.67 0.000 . 14 3 ALA N N 122.99 0.000 . 15 4 GLU H H 8.32 0.000 . 16 4 GLU HA H 4.42 0.000 . 17 4 GLU HB2 H 1.68 0.000 . 18 4 GLU HB3 H 1.81 0.000 . 19 4 GLU HG2 H 2.23 0.000 . 20 4 GLU HG3 H 2.16 0.000 . 22 4 GLU CA C 54.26 0.000 . 23 4 GLU CB C 29.50 0.000 . 24 4 GLU CG C 35.67 0.000 . 25 4 GLU CD C 183.86 0.000 . 27 5 PRO HA H 4.22 0.000 . 28 5 PRO HB2 H 2.09 0.000 . 29 5 PRO HB3 H 2.12 0.000 . 30 5 PRO HG2 H 1.87 0.000 . 31 5 PRO HG3 H 1.87 0.000 . 32 5 PRO HD2 H 3.60 0.000 . 33 5 PRO HD3 H 3.51 0.000 . 34 5 PRO CA C 62.63 0.000 . 35 5 PRO CB C 31.56 0.000 . 36 5 PRO CG C 27.05 0.000 . 37 5 PRO CD C 50.25 0.000 . 38 6 LEU H H 7.82 0.000 . 39 6 LEU HA H 4.11 0.000 . 40 6 LEU HB2 H 1.60 0.000 . 41 6 LEU HB3 H 1.60 0.000 . 42 6 LEU HG H 1.56 0.000 . 43 6 LEU HD1 H 0.69 0.000 . 44 6 LEU C C 178.50 0.000 . 45 6 LEU CA C 54.24 0.000 . 46 6 LEU CB C 43.56 0.000 . 47 6 LEU CG C 25.92 0.000 . 48 6 LEU CD1 C 25.57 0.000 . 49 6 LEU N N 119.51 0.000 . 50 7 THR H H 9.06 0.000 . 51 7 THR HA H 4.37 0.000 . 52 7 THR HB H 4.21 0.000 . 53 7 THR HG2 H 1.36 0.000 . 54 7 THR C C 174.43 0.000 . 55 7 THR CA C 61.53 0.000 . 56 7 THR CB C 70.80 0.000 . 57 7 THR CG2 C 21.76 0.000 . 58 7 THR N N 111.80 0.000 . 59 8 GLU H H 9.52 0.000 . 60 8 GLU HA H 4.17 0.000 . 61 8 GLU HB2 H 2.17 0.000 . 62 8 GLU HB3 H 2.01 0.000 . 63 8 GLU HG2 H 2.43 0.000 . 64 8 GLU HG3 H 2.36 0.000 . 65 8 GLU C C 180.69 0.000 . 66 8 GLU CA C 60.39 0.000 . 67 8 GLU CB C 28.89 0.000 . 68 8 GLU CG C 36.27 0.000 . 69 8 GLU CD C 184.22 0.000 . 70 8 GLU N N 119.30 0.000 . 71 9 LEU H H 8.64 0.000 . 72 9 LEU HA H 4.12 0.000 . 73 9 LEU HB2 H 1.61 0.000 . 74 9 LEU HB3 H 1.56 0.000 . 75 9 LEU HG H 1.40 0.000 . 76 9 LEU HD1 H 0.88 0.000 . 77 9 LEU HD2 H 0.66 0.000 . 78 9 LEU C C 178.50 0.000 . 79 9 LEU CA C 58.52 0.000 . 80 9 LEU CB C 42.13 0.000 . 81 9 LEU CG C 25.69 0.000 . 82 9 LEU CD1 C 24.18 0.000 . 83 9 LEU CD2 C 17.07 0.000 . 84 9 LEU N N 120.50 0.000 . 85 10 GLU H H 7.89 0.000 . 86 10 GLU HA H 3.64 0.000 . 87 10 GLU HB2 H 1.81 0.000 . 88 10 GLU HB3 H 1.60 0.000 . 89 10 GLU HG2 H 2.44 0.000 . 90 10 GLU HG3 H 2.44 0.000 . 91 10 GLU C C 178.82 0.000 . 92 10 GLU CA C 60.13 0.000 . 93 10 GLU CB C 30.92 0.000 . 94 10 GLU CG C 38.39 0.000 . 95 10 GLU CD C 183.88 0.000 . 96 10 GLU N N 118.36 0.000 . 97 11 GLU H H 9.25 0.000 . 98 11 GLU HA H 3.98 0.000 . 99 11 GLU HB2 H 2.02 0.000 . 100 11 GLU HB3 H 2.15 0.000 . 101 11 GLU HG2 H 2.36 0.000 . 102 11 GLU HG3 H 2.46 0.000 . 103 11 GLU C C 177.61 0.000 . 104 11 GLU CA C 58.89 0.000 . 105 11 GLU CB C 28.88 0.000 . 106 11 GLU CG C 35.21 0.000 . 107 11 GLU CD C 182.45 0.000 . 108 11 GLU N N 117.92 0.000 . 109 12 SER H H 7.90 0.000 . 110 12 SER HA H 4.40 0.000 . 111 12 SER HB2 H 4.71 0.000 . 112 12 SER HB3 H 4.63 0.000 . 113 12 SER C C 175.84 0.000 . 114 12 SER CA C 62.73 0.000 . 115 12 SER CB C 72.22 0.000 . 116 12 SER N N 116.86 0.000 . 117 13 ILE H H 8.07 0.000 . 118 13 ILE HA H 3.39 0.000 . 119 13 ILE HB H 1.68 0.000 . 120 13 ILE HG12 H 1.61 0.000 . 121 13 ILE HG13 H 1.61 0.000 . 122 13 ILE HG2 H 0.64 0.000 . 123 13 ILE HD1 H 0.71 0.000 . 124 13 ILE C C 177.88 0.000 . 125 13 ILE CA C 66.42 0.000 . 126 13 ILE CB C 37.87 0.000 . 127 13 ILE CG1 C 29.01 0.000 . 128 13 ILE CG2 C 17.17 0.000 . 129 13 ILE CD1 C 15.38 0.000 . 130 13 ILE N N 121.76 0.000 . 131 14 GLU H H 8.17 0.000 . 132 14 GLU HA H 3.83 0.000 . 133 14 GLU HB2 H 2.07 0.000 . 134 14 GLU HB3 H 2.21 0.000 . 135 14 GLU HG2 H 2.26 0.000 . 136 14 GLU HG3 H 2.11 0.000 . 137 14 GLU C C 179.24 0.000 . 138 14 GLU CA C 61.26 0.000 . 139 14 GLU CB C 27.98 0.000 . 140 14 GLU CG C 35.52 0.000 . 141 14 GLU CD C 182.73 0.000 . 142 14 GLU N N 117.97 0.000 . 143 15 THR H H 8.88 0.000 . 144 15 THR HA H 4.08 0.000 . 145 15 THR HB H 4.55 0.000 . 146 15 THR HG2 H 1.06 0.000 . 147 15 THR C C 178.03 0.000 . 148 15 THR CA C 66.76 0.000 . 149 15 THR CB C 68.25 0.000 . 150 15 THR CG2 C 21.46 0.000 . 151 15 THR N N 118.55 0.000 . 152 16 VAL H H 8.34 0.000 . 153 16 VAL HA H 4.13 0.000 . 154 16 VAL HB H 2.63 0.000 . 155 16 VAL HG1 H 1.12 0.000 . 156 16 VAL HG2 H 1.31 0.000 . 157 16 VAL C C 178.65 0.000 . 158 16 VAL CA C 66.95 0.000 . 159 16 VAL CB C 30.75 0.000 . 160 16 VAL CG1 C 23.64 0.000 . 161 16 VAL CG2 C 22.88 0.000 . 162 16 VAL N N 124.36 0.000 . 163 17 VAL H H 8.00 0.000 . 164 17 VAL HA H 4.04 0.000 . 165 17 VAL HB H 2.31 0.000 . 166 17 VAL HG1 H 1.21 0.000 . 167 17 VAL HG2 H 0.86 0.000 . 168 17 VAL C C 177.41 0.000 . 169 17 VAL CA C 67.45 0.000 . 170 17 VAL CB C 31.84 0.000 . 171 17 VAL CG1 C 22.08 0.000 . 172 17 VAL CG2 C 21.42 0.000 . 173 17 VAL N N 119.04 0.000 . 174 18 THR H H 9.48 0.000 . 175 18 THR HA H 4.03 0.000 . 176 18 THR HB H 4.32 0.000 . 177 18 THR HG2 H 1.24 0.000 . 178 18 THR C C 177.09 0.000 . 179 18 THR CA C 67.26 0.000 . 180 18 THR CB C 68.88 0.000 . 181 18 THR CG2 C 21.62 0.000 . 182 18 THR N N 114.44 0.000 . 183 19 THR H H 8.47 0.000 . 184 19 THR HA H 4.06 0.000 . 185 19 THR HB H 4.27 0.000 . 186 19 THR HG2 H 1.42 0.000 . 187 19 THR C C 175.22 0.000 . 188 19 THR CA C 67.82 0.000 . 189 19 THR CB C 68.45 0.000 . 190 19 THR CG2 C 21.66 0.000 . 191 19 THR N N 116.66 0.000 . 192 20 PHE H H 6.89 0.000 . 193 20 PHE HA H 3.34 0.000 . 194 20 PHE HB2 H 2.99 0.000 . 195 20 PHE HB3 H 2.99 0.000 . 196 20 PHE C C 175.53 0.000 . 197 20 PHE CA C 62.45 0.000 . 198 20 PHE CB C 38.36 0.000 . 199 20 PHE N N 118.07 0.000 . 200 21 PHE H H 7.13 0.000 . 201 21 PHE HA H 3.68 0.000 . 202 21 PHE HB2 H 3.27 0.000 . 203 21 PHE HB3 H 3.27 0.000 . 204 21 PHE C C 178.03 0.000 . 205 21 PHE CA C 62.80 0.000 . 206 21 PHE CB C 38.83 0.000 . 207 21 PHE N N 115.29 0.000 . 208 22 THR H H 8.60 0.000 . 209 22 THR HA H 3.64 0.000 . 210 22 THR HB H 4.22 0.000 . 211 22 THR HG2 H 0.66 0.000 . 212 22 THR C C 175.68 0.000 . 213 22 THR CA C 66.66 0.000 . 214 22 THR CB C 68.30 0.000 . 215 22 THR CG2 C 21.00 0.000 . 216 22 THR N N 117.88 0.000 . 217 23 PHE H H 7.15 0.000 . 218 23 PHE HA H 4.00 0.000 . 219 23 PHE HB2 H 2.72 0.000 . 220 23 PHE HB3 H 2.72 0.000 . 221 23 PHE C C 176.47 0.000 . 222 23 PHE CA C 61.39 0.000 . 223 23 PHE CB C 39.85 0.000 . 224 23 PHE N N 116.54 0.000 . 225 24 ALA H H 8.13 0.000 . 226 24 ALA HA H 3.78 0.000 . 227 24 ALA HB H 1.41 0.000 . 228 24 ALA C C 179.44 0.000 . 229 24 ALA CA C 53.88 0.000 . 230 24 ALA CB C 18.01 0.000 . 231 24 ALA N N 118.28 0.000 . 232 25 ARG H H 7.15 0.000 . 233 25 ARG HA H 4.20 0.000 . 234 25 ARG HB2 H 1.96 0.000 . 235 25 ARG HB3 H 1.85 0.000 . 236 25 ARG HG2 H 1.79 0.000 . 237 25 ARG HG3 H 1.79 0.000 . 238 25 ARG HD2 H 3.09 0.000 . 239 25 ARG HD3 H 3.09 0.000 . 240 25 ARG C C 175.53 0.000 . 241 25 ARG CA C 56.90 0.000 . 242 25 ARG CB C 30.18 0.000 . 243 25 ARG CG C 25.84 0.000 . 244 25 ARG CD C 43.23 0.000 . 245 25 ARG N N 113.92 0.000 . 246 26 GLN H H 7.17 0.000 . 247 26 GLN HA H 3.85 0.000 . 248 26 GLN HB2 H 2.16 0.000 . 249 26 GLN HB3 H 2.25 0.000 . 250 26 GLN HG2 H 2.22 0.000 . 251 26 GLN HG3 H 2.44 0.000 . 252 26 GLN HE21 H 7.33 0.000 . 253 26 GLN HE22 H 6.71 0.000 . 254 26 GLN C C 176.47 0.000 . 255 26 GLN CA C 59.57 0.000 . 256 26 GLN CB C 29.19 0.000 . 257 26 GLN CG C 33.40 0.000 . 258 26 GLN CD C 179.59 0.000 . 259 26 GLN N N 121.31 0.000 . 260 26 GLN NE2 N 109.85 0.000 . 261 27 GLU H H 9.64 0.000 . 262 27 GLU HA H 4.66 0.000 . 263 27 GLU HB2 H 1.94 0.000 . 264 27 GLU HB3 H 1.84 0.000 . 265 27 GLU HG2 H 2.14 0.000 . 266 27 GLU HG3 H 2.22 0.000 . 267 27 GLU C C 176.15 0.000 . 268 27 GLU CA C 53.96 0.000 . 270 27 GLU CG C 34.16 0.000 . 271 27 GLU CD C 183.89 0.000 . 272 27 GLU N N 115.71 0.000 . 273 28 GLY H H 9.14 0.000 . 274 28 GLY HA2 H 3.64 0.000 . 275 28 GLY HA3 H 3.88 0.000 . 276 28 GLY C C 174.43 0.000 . 277 28 GLY CA C 45.73 0.000 . 278 28 GLY N N 113.90 0.000 . 279 29 ARG H H 8.36 0.000 . 280 29 ARG HA H 4.13 0.000 . 281 29 ARG HB2 H 1.79 0.000 . 282 29 ARG HB3 H 1.63 0.000 . 283 29 ARG HG2 H 1.74 0.000 . 284 29 ARG HG3 H 1.74 0.000 . 285 29 ARG HD2 H 3.13 0.000 . 286 29 ARG HD3 H 3.13 0.000 . 287 29 ARG C C 179.91 0.000 . 288 29 ARG CA C 57.20 0.000 . 289 29 ARG CB C 30.64 0.000 . 290 29 ARG CG C 27.65 0.000 . 291 29 ARG CD C 42.47 0.000 . 292 29 ARG N N 124.43 0.000 . 293 30 LYS H H 9.38 0.000 . 294 30 LYS HA H 4.37 0.000 . 295 30 LYS HB2 H 1.72 0.000 . 296 30 LYS HB3 H 1.77 0.000 . 297 30 LYS HG2 H 1.36 0.000 . 298 30 LYS HG3 H 1.36 0.000 . 299 30 LYS HD2 H 1.57 0.000 . 300 30 LYS HD3 H 1.57 0.000 . 301 30 LYS HE2 H 2.90 0.000 . 302 30 LYS HE3 H 2.82 0.000 . 303 30 LYS C C 174.28 0.000 . 304 30 LYS CA C 57.63 0.000 . 305 30 LYS CB C 31.30 0.000 . 306 30 LYS CG C 25.54 0.000 . 307 30 LYS CD C 29.02 0.000 . 308 30 LYS CE C 41.56 0.000 . 309 30 LYS N N 125.15 0.000 . 310 31 ASP H H 8.17 0.000 . 311 31 ASP HA H 4.71 0.000 . 312 31 ASP HB2 H 3.19 0.000 . 313 31 ASP HB3 H 2.70 0.000 . 314 31 ASP C C 174.59 0.000 . 315 31 ASP CA C 51.34 0.000 . 316 31 ASP CB C 40.07 0.000 . 317 31 ASP CG C 180.85 0.000 . 318 31 ASP N N 113.48 0.000 . 319 32 SER H H 7.14 0.000 . 320 32 SER HA H 5.14 0.000 . 321 32 SER HB2 H 3.57 0.000 . 322 32 SER HB3 H 3.51 0.000 . 323 32 SER C C 172.87 0.000 . 324 32 SER CA C 56.82 0.000 . 325 32 SER CB C 66.70 0.000 . 326 32 SER N N 109.34 0.000 . 327 33 LEU H H 9.41 0.000 . 328 33 LEU HA H 5.29 0.000 . 329 33 LEU HB2 H 1.48 0.000 . 330 33 LEU HB3 H 1.61 0.000 . 331 33 LEU HG H 1.42 0.000 . 332 33 LEU HD1 H 0.35 0.000 . 333 33 LEU HD2 H 0.40 0.000 . 334 33 LEU C C 176.00 0.000 . 335 33 LEU CA C 52.82 0.000 . 336 33 LEU CB C 43.30 0.000 . 337 33 LEU CG C 26.45 0.000 . 338 33 LEU CD1 C 24.03 0.000 . 339 33 LEU N N 125.89 0.000 . 340 34 SER H H 10.15 0.000 . 341 34 SER HA H 4.51 0.000 . 342 34 SER HB2 H 4.02 0.000 . 343 34 SER HB3 H 4.02 0.000 . 344 34 SER C C 175.06 0.000 . 345 34 SER CA C 56.55 0.000 . 346 34 SER CB C 65.67 0.000 . 347 34 SER N N 121.31 0.000 . 348 35 VAL H H 8.99 0.000 . 349 35 VAL HA H 4.27 0.000 . 350 35 VAL HB H 2.11 0.000 . 351 35 VAL HG1 H 0.52 0.000 . 352 35 VAL HG2 H 0.96 0.000 . 353 35 VAL C C 177.25 0.000 . 354 35 VAL CA C 66.56 0.000 . 355 35 VAL CB C 31.26 0.000 . 356 35 VAL CG1 C 21.69 0.000 . 357 35 VAL CG2 C 19.59 0.000 . 358 35 VAL N N 119.66 0.000 . 359 36 ASN H H 7.89 0.000 . 360 36 ASN HA H 4.42 0.000 . 361 36 ASN HB2 H 2.70 0.000 . 362 36 ASN HB3 H 2.88 0.000 . 363 36 ASN HD21 H 8.26 0.000 . 364 36 ASN HD22 H 6.90 0.000 . 365 36 ASN C C 178.52 0.000 . 366 36 ASN CA C 56.42 0.000 . 367 36 ASN CB C 38.17 0.000 . 368 36 ASN CG C 176.10 0.000 . 369 36 ASN N N 117.41 0.000 . 370 36 ASN ND2 N 114.80 0.000 . 371 37 GLU H H 7.67 0.000 . 372 37 GLU HA H 3.98 0.000 . 373 37 GLU HB2 H 1.85 0.000 . 374 37 GLU HB3 H 1.85 0.000 . 375 37 GLU HG2 H 2.25 0.000 . 376 37 GLU HG3 H 2.30 0.000 . 377 37 GLU C C 178.66 0.000 . 378 37 GLU CA C 58.96 0.000 . 379 37 GLU CB C 30.72 0.000 . 380 37 GLU CG C 36.12 0.000 . 381 37 GLU CD C 184.42 0.000 . 382 37 GLU N N 120.23 0.000 . 383 38 PHE H H 8.99 0.000 . 384 38 PHE HA H 4.03 0.000 . 385 38 PHE HB2 H 2.93 0.000 . 386 38 PHE HB3 H 2.93 0.000 . 387 38 PHE C C 176.15 0.000 . 388 38 PHE CA C 60.96 0.000 . 389 38 PHE CB C 39.38 0.000 . 390 38 PHE N N 119.03 0.000 . 391 39 LYS H H 8.30 0.000 . 392 39 LYS HA H 3.37 0.000 . 393 39 LYS HB2 H 1.85 0.000 . 394 39 LYS HB3 H 1.67 0.000 . 395 39 LYS HG2 H 1.25 0.000 . 396 39 LYS HG3 H 1.06 0.000 . 397 39 LYS HD2 H 1.57 0.000 . 398 39 LYS HD3 H 1.57 0.000 . 399 39 LYS HE2 H 2.89 0.000 . 400 39 LYS HE3 H 2.82 0.000 . 401 39 LYS C C 179.44 0.000 . 402 39 LYS CA C 61.08 0.000 . 403 39 LYS CB C 31.71 0.000 . 404 39 LYS CG C 24.03 0.000 . 405 39 LYS CD C 29.17 0.000 . 406 39 LYS CE C 41.71 0.000 . 407 39 LYS N N 117.48 0.000 . 408 40 GLU H H 7.74 0.000 . 409 40 GLU HA H 3.83 0.000 . 410 40 GLU HB2 H 2.20 0.000 . 411 40 GLU HB3 H 2.02 0.000 . 412 40 GLU HG2 H 2.52 0.000 . 413 40 GLU HG3 H 2.42 0.000 . 414 40 GLU C C 176.46 0.000 . 415 40 GLU CA C 59.24 0.000 . 416 40 GLU CB C 28.35 0.000 . 417 40 GLU CG C 35.11 0.000 . 418 40 GLU CD C 183.88 0.000 . 419 40 GLU N N 120.12 0.000 . 420 41 LEU H H 7.92 0.000 . 421 41 LEU HA H 4.03 0.000 . 422 41 LEU HB2 H 1.48 0.000 . 423 41 LEU HB3 H 1.59 0.000 . 424 41 LEU HG H 0.83 0.000 . 425 41 LEU C C 179.29 0.000 . 426 41 LEU CA C 59.11 0.000 . 427 41 LEU CB C 41.22 0.000 . 428 41 LEU CG C 26.93 0.000 . 429 41 LEU CD1 C 24.90 0.000 . 430 41 LEU N N 121.79 0.000 . 431 41 LEU HD1 H 1.32 0.000 . 432 42 VAL H H 8.03 0.000 . 433 42 VAL HA H 2.95 0.000 . 434 42 VAL HB H 1.43 0.000 . 435 42 VAL HG1 H 0.52 0.000 . 436 42 VAL HG2 H 0.04 0.000 . 437 42 VAL C C 178.03 0.000 . 438 42 VAL CA C 66.94 0.000 . 439 42 VAL CB C 31.25 0.000 . 440 42 VAL CG1 C 22.04 0.000 . 441 42 VAL CG2 C 21.83 0.000 . 442 42 VAL N N 117.70 0.000 . 443 43 THR H H 7.83 0.000 . 444 43 THR HA H 3.59 0.000 . 445 43 THR HB H 4.02 0.000 . 446 43 THR HG2 H 1.09 0.000 . 447 43 THR C C 176.23 0.000 . 448 43 THR CA C 65.92 0.000 . 449 43 THR CB C 69.31 0.000 . 450 43 THR CG2 C 20.85 0.000 . 451 43 THR N N 110.89 0.000 . 452 44 GLN H H 8.23 0.000 . 453 44 GLN HA H 4.17 0.000 . 454 44 GLN HB2 H 2.02 0.000 . 455 44 GLN HB3 H 2.12 0.000 . 456 44 GLN HG2 H 2.66 0.000 . 457 44 GLN HG3 H 2.42 0.000 . 458 44 GLN HE21 H 6.82 0.000 . 459 44 GLN HE22 H 7.74 0.000 . 460 44 GLN C C 178.57 0.000 . 461 44 GLN CA C 57.85 0.000 . 462 44 GLN CB C 29.54 0.000 . 463 44 GLN CG C 34.00 0.000 . 464 44 GLN CD C 179.91 0.000 . 465 44 GLN N N 114.89 0.000 . 466 44 GLN NE2 N 111.56 0.000 . 467 45 GLN H H 8.27 0.000 . 468 45 GLN HA H 4.61 0.000 . 469 45 GLN HB2 H 2.06 0.000 . 470 45 GLN HB3 H 2.06 0.000 . 471 45 GLN HG2 H 2.28 0.000 . 472 45 GLN HG3 H 2.28 0.000 . 474 45 GLN CA C 55.99 0.000 . 475 45 GLN CB C 30.52 0.000 . 476 45 GLN CG C 34.00 0.000 . 477 45 GLN N N 112.95 0.000 . 478 46 LEU H H 8.01 0.000 . 479 46 LEU HA H 5.20 0.000 . 480 46 LEU HB2 H 1.58 0.000 . 481 46 LEU HB3 H 1.29 0.000 . 482 46 LEU HG H 1.36 0.000 . 483 46 LEU HD1 H 0.80 0.000 . 484 46 LEU HD2 H 0.87 0.000 . 485 46 LEU CA C 53.99 0.000 . 486 46 LEU CB C 44.22 0.000 . 487 46 LEU CG C 37.84 0.000 . 488 46 LEU CD1 C 26.27 0.000 . 489 46 LEU CD2 C 23.90 0.000 . 491 47 PRO HA H 4.03 0.000 . 492 47 PRO HB2 H 2.10 0.000 . 493 47 PRO HB3 H 2.10 0.000 . 494 47 PRO C C 178.82 0.000 . 495 47 PRO CA C 65.36 0.000 . 496 47 PRO CB C 30.41 0.000 . 497 47 PRO CG C 26.60 0.000 . 498 47 PRO CD C 50.47 0.000 . 499 48 HIS H H 9.44 0.000 . 500 48 HIS HA H 4.47 0.000 . 501 48 HIS HB2 H 3.33 0.000 . 502 48 HIS HB3 H 3.05 0.000 . 503 48 HIS C C 178.03 0.000 . 504 48 HIS CA C 57.76 0.000 . 505 48 HIS CB C 27.61 0.000 . 506 48 HIS N N 117.16 0.000 . 507 49 LEU H H 8.34 0.000 . 508 49 LEU HA H 4.08 0.000 . 509 49 LEU HB2 H 1.32 0.000 . 510 49 LEU HB3 H 1.32 0.000 . 511 49 LEU HG H 1.54 0.000 . 512 49 LEU HD1 H 0.80 0.000 . 513 49 LEU HD2 H 0.68 0.000 . 514 49 LEU C C 178.03 0.000 . 515 49 LEU CA C 57.00 0.000 . 516 49 LEU CB C 41.68 0.000 . 517 49 LEU CG C 24.63 0.000 . 518 49 LEU CD1 C 21.31 0.000 . 519 49 LEU N N 118.37 0.000 . 520 50 LEU H H 7.45 0.000 . 521 50 LEU HA H 4.54 0.000 . 522 50 LEU HB2 H 1.58 0.000 . 523 50 LEU HB3 H 1.58 0.000 . 524 50 LEU HG H 0.79 0.000 . 525 50 LEU C C 176.15 0.000 . 526 50 LEU CA C 53.50 0.000 . 527 50 LEU CB C 39.95 0.000 . 528 50 LEU CG C 26.96 0.000 . 529 50 LEU CD1 C 23.81 0.000 . 530 50 LEU N N 116.51 0.000 . 531 50 LEU HD1 H 0.74 0.000 . 532 51 LYS H H 6.86 0.000 . 533 51 LYS HA H 3.88 0.000 . 534 51 LYS HB2 H 1.89 0.000 . 535 51 LYS HB3 H 1.82 0.000 . 536 51 LYS HG2 H 1.25 0.000 . 537 51 LYS HG3 H 1.31 0.000 . 538 51 LYS HD2 H 1.62 0.000 . 539 51 LYS HD3 H 1.53 0.000 . 540 51 LYS HE2 H 2.89 0.000 . 541 51 LYS HE3 H 2.82 0.000 . 542 51 LYS C C 177.09 0.000 . 543 51 LYS CA C 58.71 0.000 . 544 51 LYS CB C 32.27 0.000 . 545 51 LYS CG C 23.42 0.000 . 546 51 LYS CD C 29.15 0.000 . 547 51 LYS CE C 41.56 0.000 . 548 51 LYS N N 120.13 0.000 . 549 52 ASP H H 8.30 0.000 . 550 52 ASP HA H 4.62 0.000 . 551 52 ASP HB2 H 2.73 0.000 . 552 52 ASP HB3 H 2.37 0.000 . 553 52 ASP C C 176.31 0.000 . 554 52 ASP CA C 53.98 0.000 . 555 52 ASP CB C 40.21 0.000 . 556 52 ASP CG C 180.54 0.000 . 557 52 ASP N N 117.12 0.000 . 558 53 VAL H H 7.21 0.000 . 559 53 VAL HA H 3.78 0.000 . 560 53 VAL HB H 2.00 0.000 . 561 53 VAL HG1 H 0.83 0.000 . 562 53 VAL HG2 H 0.76 0.000 . 563 53 VAL C C 175.68 0.000 . 564 53 VAL CA C 62.78 0.000 . 566 53 VAL CG1 C 21.31 0.000 . 567 53 VAL CG2 C 20.75 0.000 . 568 53 VAL N N 118.47 0.000 . 569 54 GLY H H 8.44 0.000 . 570 54 GLY HA2 H 3.88 0.000 . 571 54 GLY HA3 H 3.57 0.000 . 572 54 GLY C C 173.96 0.000 . 573 54 GLY CA C 44.93 0.000 . 574 54 GLY N N 111.80 0.000 . 575 55 SER H H 8.16 0.000 . 576 55 SER HA H 4.47 0.000 . 577 55 SER HB2 H 3.94 0.000 . 578 55 SER HB3 H 3.64 0.000 . 579 55 SER C C 177.72 0.000 . 580 55 SER CA C 57.29 0.000 . 581 55 SER CB C 62.92 0.000 . 582 55 SER N N 114.82 0.000 . 583 56 LEU H H 9.24 0.000 . 584 56 LEU HA H 4.08 0.000 . 585 56 LEU HB2 H 1.82 0.000 . 586 56 LEU HB3 H 1.76 0.000 . 587 56 LEU HG H 1.30 0.000 . 588 56 LEU HD1 H 0.66 0.000 . 589 56 LEU HD2 H 0.75 0.000 . 590 56 LEU C C 178.82 0.000 . 591 56 LEU CA C 57.46 0.000 . 592 56 LEU CB C 41.66 0.000 . 593 56 LEU CG C 26.31 0.000 . 594 56 LEU CD1 C 23.25 0.000 . 595 56 LEU N N 130.68 0.000 . 596 57 ASP H H 8.06 0.000 . 597 57 ASP HA H 4.17 0.000 . 598 57 ASP HB2 H 2.33 0.000 . 599 57 ASP HB3 H 2.52 0.000 . 600 57 ASP C C 178.82 0.000 . 601 57 ASP CA C 57.66 0.000 . 602 57 ASP CB C 40.88 0.000 . 603 57 ASP N N 119.32 0.000 . 604 58 GLU H H 7.70 0.000 . 605 58 GLU HA H 3.85 0.000 . 606 58 GLU HB2 H 2.03 0.000 . 607 58 GLU HB3 H 1.94 0.000 . 608 58 GLU HG2 H 2.28 0.000 . 609 58 GLU HG3 H 2.23 0.000 . 610 58 GLU C C 179.13 0.000 . 611 58 GLU CA C 58.39 0.000 . 612 58 GLU CB C 28.98 0.000 . 613 58 GLU CG C 35.21 0.000 . 614 58 GLU CD C 182.97 0.000 . 615 58 GLU N N 118.97 0.000 . 616 59 LYS H H 7.83 0.000 . 617 59 LYS HA H 4.12 0.000 . 618 59 LYS HB2 H 1.78 0.000 . 619 59 LYS HB3 H 1.78 0.000 . 620 59 LYS HG2 H 1.31 0.000 . 621 59 LYS HG3 H 1.31 0.000 . 622 59 LYS HD2 H 1.26 0.000 . 623 59 LYS HD3 H 1.33 0.000 . 624 59 LYS HE2 H 2.93 0.000 . 625 59 LYS HE3 H 2.87 0.000 . 626 59 LYS C C 178.35 0.000 . 627 59 LYS CA C 57.30 0.000 . 628 59 LYS CB C 31.41 0.000 . 629 59 LYS CG C 24.03 0.000 . 630 59 LYS CD C 27.65 0.000 . 631 59 LYS CE C 41.83 0.000 . 632 59 LYS N N 120.76 0.000 . 633 60 MET H H 8.22 0.000 . 634 60 MET HA H 3.20 0.000 . 635 60 MET HB2 H 2.18 0.000 . 636 60 MET HB3 H 2.29 0.000 . 637 60 MET HG2 H 2.45 0.000 . 638 60 MET HG3 H 2.50 0.000 . 639 60 MET C C 176.94 0.000 . 640 60 MET CA C 59.08 0.000 . 641 60 MET CB C 30.92 0.000 . 642 60 MET CG C 31.89 0.000 . 643 60 MET CE C 17.37 0.000 . 644 60 MET N N 119.04 0.000 . 645 61 LYS H H 7.24 0.000 . 646 61 LYS HA H 3.93 0.000 . 647 61 LYS HB2 H 1.77 0.000 . 648 61 LYS HB3 H 1.77 0.000 . 649 61 LYS HG2 H 1.53 0.000 . 650 61 LYS HG3 H 1.53 0.000 . 651 61 LYS HD2 H 1.58 0.000 . 652 61 LYS HD3 H 1.54 0.000 . 653 61 LYS HE2 H 2.74 0.000 . 654 61 LYS HE3 H 2.81 0.000 . 655 61 LYS C C 179.13 0.000 . 656 61 LYS CA C 59.61 0.000 . 657 61 LYS CB C 32.11 0.000 . 658 61 LYS CG C 24.93 0.000 . 659 61 LYS CD C 29.02 0.000 . 660 61 LYS CE C 41.41 0.000 . 661 61 LYS N N 115.96 0.000 . 662 62 SER H H 7.70 0.000 . 663 62 SER HA H 4.05 0.000 . 664 62 SER HB2 H 3.87 0.000 . 665 62 SER HB3 H 3.87 0.000 . 666 62 SER C C 176.00 0.000 . 667 62 SER CA C 60.45 0.000 . 668 62 SER CB C 63.12 0.000 . 669 62 SER N N 112.59 0.000 . 670 63 LEU H H 7.39 0.000 . 671 63 LEU HA H 4.14 0.000 . 672 63 LEU HB2 H 1.68 0.000 . 673 63 LEU HB3 H 1.52 0.000 . 674 63 LEU HD1 H 0.69 0.000 . 675 63 LEU HD2 H 0.62 0.000 . 676 63 LEU C C 177.09 0.000 . 677 63 LEU CA C 55.04 0.000 . 678 63 LEU CB C 44.17 0.000 . 679 63 LEU CG C 28.43 0.000 . 680 63 LEU CD1 C 26.14 0.000 . 681 63 LEU CD2 C 22.20 0.000 . 682 63 LEU N N 119.67 0.000 . 683 64 ASP H H 7.54 0.000 . 684 64 ASP HA H 4.56 0.000 . 685 64 ASP HB2 H 2.85 0.000 . 686 64 ASP HB3 H 2.75 0.000 . 687 64 ASP C C 177.56 0.000 . 688 64 ASP CA C 52.34 0.000 . 689 64 ASP CB C 38.57 0.000 . 690 64 ASP CG C 179.10 0.000 . 691 64 ASP N N 119.87 0.000 . 692 65 VAL H H 7.88 0.000 . 693 65 VAL HA H 3.78 0.000 . 694 65 VAL HB H 2.12 0.000 . 695 65 VAL HG1 H 0.98 0.000 . 696 65 VAL HG2 H 0.92 0.000 . 697 65 VAL C C 177.26 0.000 . 698 65 VAL CA C 64.93 0.000 . 699 65 VAL CB C 31.47 0.000 . 700 65 VAL CG1 C 20.67 0.000 . 701 65 VAL CG2 C 20.41 0.000 . 702 65 VAL N N 122.71 0.000 . 703 66 ASN H H 7.78 0.000 . 704 66 ASN HA H 4.76 0.000 . 705 66 ASN HB2 H 3.17 0.000 . 706 66 ASN HB3 H 3.17 0.000 . 707 66 ASN HD21 H 7.97 0.000 . 708 66 ASN HD22 H 6.52 0.000 . 709 66 ASN C C 174.28 0.000 . 710 66 ASN CA C 51.66 0.000 . 711 66 ASN CB C 37.13 0.000 . 712 66 ASN CG C 177.87 0.000 . 713 66 ASN N N 114.58 0.000 . 714 66 ASN ND2 N 113.29 0.000 . 715 67 GLN H H 7.74 0.000 . 716 67 GLN HA H 3.83 0.000 . 717 67 GLN HB2 H 2.12 0.000 . 718 67 GLN HB3 H 2.03 0.000 . 719 67 GLN HG2 H 2.23 0.000 . 720 67 GLN HG3 H 2.14 0.000 . 721 67 GLN HE21 H 7.57 0.000 . 722 67 GLN HE22 H 6.53 0.000 . 723 67 GLN C C 175.22 0.000 . 724 67 GLN CA C 57.17 0.000 . 725 67 GLN CB C 26.30 0.000 . 726 67 GLN CG C 34.29 0.000 . 727 67 GLN CD C 181.00 0.000 . 728 67 GLN N N 114.46 0.000 . 729 67 GLN NE2 N 112.66 0.000 . 730 68 ASP H H 8.22 0.000 . 731 68 ASP HA H 4.71 0.000 . 732 68 ASP HB2 H 3.02 0.000 . 733 68 ASP HB3 H 3.02 0.000 . 734 68 ASP C C 177.18 0.000 . 735 68 ASP CA C 52.89 0.000 . 736 68 ASP CB C 40.40 0.000 . 737 68 ASP N N 117.93 0.000 . 738 69 SER H H 10.22 0.000 . 739 69 SER HA H 3.59 0.000 . 740 69 SER HB2 H 3.89 0.000 . 741 69 SER HB3 H 4.17 0.000 . 742 69 SER C C 171.77 0.000 . 743 69 SER CA C 60.46 0.000 . 744 69 SER CB C 61.83 0.000 . 745 69 SER N N 114.69 0.000 . 746 70 GLU H H 7.55 0.000 . 747 70 GLU HA H 4.86 0.000 . 748 70 GLU HB2 H 1.96 0.000 . 749 70 GLU HB3 H 1.88 0.000 . 750 70 GLU HG2 H 2.23 0.000 . 751 70 GLU HG3 H 2.15 0.000 . 752 70 GLU C C 176.00 0.000 . 753 70 GLU CA C 53.62 0.000 . 754 70 GLU CB C 33.66 0.000 . 755 70 GLU CG C 34.73 0.000 . 756 70 GLU CD C 183.59 0.000 . 757 70 GLU N N 115.47 0.000 . 758 71 LEU H H 9.89 0.000 . 759 71 LEU HA H 5.76 0.000 . 760 71 LEU HB2 H 1.63 0.000 . 761 71 LEU HB3 H 1.53 0.000 . 762 71 LEU HG H 0.90 0.000 . 763 71 LEU HD1 H 0.53 0.000 . 764 71 LEU HD2 H 0.37 0.000 . 765 71 LEU C C 178.05 0.000 . 766 71 LEU CA C 52.83 0.000 . 767 71 LEU CB C 42.35 0.000 . 768 71 LEU CG C 26.32 0.000 . 769 71 LEU CD1 C 21.91 0.000 . 770 71 LEU N N 122.42 0.000 . 771 72 LYS H H 8.38 0.000 . 772 72 LYS HA H 4.48 0.000 . 773 72 LYS HB2 H 1.70 0.000 . 774 72 LYS HB3 H 1.60 0.000 . 775 72 LYS HG2 H 1.32 0.000 . 776 72 LYS HG3 H 1.25 0.000 . 777 72 LYS HD2 H 1.58 0.000 . 778 72 LYS HD3 H 1.58 0.000 . 779 72 LYS HE2 H 2.82 0.000 . 780 72 LYS HE3 H 2.82 0.000 . 781 72 LYS C C 177.56 0.000 . 782 72 LYS CA C 56.29 0.000 . 783 72 LYS CB C 33.57 0.000 . 784 72 LYS CG C 24.34 0.000 . 785 72 LYS CD C 28.95 0.000 . 786 72 LYS CE C 41.77 0.000 . 787 72 LYS N N 122.74 0.000 . 788 73 PHE H H 9.62 0.000 . 789 73 PHE HA H 4.79 0.000 . 790 73 PHE HB2 H 2.72 0.000 . 791 73 PHE HB3 H 2.84 0.000 . 792 73 PHE C C 176.47 0.000 . 793 73 PHE CA C 63.75 0.000 . 794 73 PHE CB C 38.18 0.000 . 795 73 PHE N N 123.08 0.000 . 796 74 ASN H H 8.91 0.000 . 797 74 ASN HA H 4.31 0.000 . 798 74 ASN HB2 H 2.75 0.000 . 799 74 ASN HB3 H 2.84 0.000 . 800 74 ASN HD21 H 7.75 0.000 . 801 74 ASN HD22 H 6.92 0.000 . 802 74 ASN C C 177.72 0.000 . 803 74 ASN CA C 56.86 0.000 . 804 74 ASN CB C 36.77 0.000 . 805 74 ASN CG C 176.62 0.000 . 806 74 ASN N N 114.17 0.000 . 807 74 ASN ND2 N 113.70 0.000 . 808 75 GLU H H 7.18 0.000 . 809 75 GLU HA H 4.27 0.000 . 810 75 GLU HB2 H 2.20 0.000 . 811 75 GLU HB3 H 2.20 0.000 . 812 75 GLU HG2 H 2.42 0.000 . 813 75 GLU HG3 H 2.42 0.000 . 814 75 GLU C C 179.40 0.000 . 815 75 GLU CA C 57.77 0.000 . 816 75 GLU CB C 28.92 0.000 . 817 75 GLU CG C 36.57 0.000 . 818 75 GLU CD C 184.12 0.000 . 819 75 GLU N N 121.31 0.000 . 820 76 TYR H H 7.76 0.000 . 821 76 TYR HA H 4.03 0.000 . 822 76 TYR HB2 H 2.74 0.000 . 823 76 TYR HB3 H 2.74 0.000 . 824 76 TYR C C 176.47 0.000 . 825 76 TYR CA C 60.61 0.000 . 826 76 TYR CB C 38.97 0.000 . 827 76 TYR N N 120.95 0.000 . 828 77 TRP H H 9.19 0.000 . 829 77 TRP HA H 3.73 0.000 . 830 77 TRP HB2 H 2.75 0.000 . 831 77 TRP HB3 H 3.01 0.000 . 832 77 TRP HD1 H 7.15 0.000 . 833 77 TRP HE1 H 10.19 0.000 . 834 77 TRP HE3 H 6.06 0.000 . 835 77 TRP HZ2 H 5.90 0.000 . 836 77 TRP HZ3 H 6.78 0.000 . 837 77 TRP HH2 H 6.33 0.000 . 838 77 TRP C C 178.50 0.000 . 839 77 TRP CA C 59.51 0.000 . 840 77 TRP CB C 28.49 0.000 . 841 77 TRP N N 120.13 0.000 . 842 77 TRP NE1 N 129.48 0.000 . 843 78 ARG H H 7.18 0.000 . 844 78 ARG HA H 3.88 0.000 . 845 78 ARG HB2 H 1.92 0.000 . 846 78 ARG HB3 H 2.02 0.000 . 847 78 ARG HG2 H 1.48 0.000 . 848 78 ARG HG3 H 1.48 0.000 . 849 78 ARG HD2 H 3.24 0.000 . 850 78 ARG HD3 H 3.24 0.000 . 851 78 ARG C C 179.13 0.000 . 852 78 ARG CA C 59.45 0.000 . 853 78 ARG CB C 29.02 0.000 . 854 78 ARG CG C 27.20 0.000 . 855 78 ARG CD C 42.62 0.000 . 856 78 ARG N N 118.20 0.000 . 857 79 LEU H H 6.87 0.000 . 858 79 LEU HA H 3.86 0.000 . 859 79 LEU HB2 H 1.71 0.000 . 860 79 LEU HB3 H 1.60 0.000 . 861 79 LEU HG H 1.45 0.000 . 862 79 LEU HD1 H 0.75 0.000 . 863 79 LEU HD2 H 0.57 0.000 . 864 79 LEU C C 177.41 0.000 . 865 79 LEU CA C 57.94 0.000 . 866 79 LEU CB C 39.70 0.000 . 867 79 LEU CG C 26.29 0.000 . 868 79 LEU CD1 C 24.63 0.000 . 869 79 LEU N N 120.21 0.000 . 870 80 ILE H H 7.41 0.000 . 871 80 ILE HA H 3.44 0.000 . 872 80 ILE HB H 1.34 0.000 . 873 80 ILE HG12 H 0.76 0.000 . 874 80 ILE HG13 H 0.76 0.000 . 875 80 ILE HG2 H 0.28 0.000 . 876 80 ILE HD1 H 0.50 0.000 . 877 80 ILE C C 178.13 0.000 . 878 80 ILE CA C 61.97 0.000 . 880 80 ILE CG1 C 24.77 0.000 . 881 80 ILE CG2 C 6.08 0.000 . 882 80 ILE CD1 C 16.29 0.000 . 883 80 ILE N N 116.57 0.000 . 884 81 GLY H H 7.79 0.000 . 885 81 GLY HA2 H 3.69 0.000 . 886 81 GLY HA3 H 3.85 0.000 . 887 81 GLY C C 176.31 0.000 . 888 81 GLY CA C 47.08 0.000 . 889 81 GLY N N 104.54 0.000 . 890 82 GLU H H 7.64 0.000 . 891 82 GLU HA H 3.73 0.000 . 892 82 GLU HB2 H 1.92 0.000 . 893 82 GLU HB3 H 2.06 0.000 . 894 82 GLU HG2 H 2.30 0.000 . 895 82 GLU HG3 H 2.23 0.000 . 896 82 GLU C C 179.79 0.000 . 897 82 GLU CA C 59.26 0.000 . 898 82 GLU CB C 28.91 0.000 . 899 82 GLU CG C 35.52 0.000 . 900 82 GLU CD C 182.77 0.000 . 901 82 GLU N N 122.85 0.000 . 902 83 LEU H H 8.00 0.000 . 903 83 LEU HA H 3.89 0.000 . 904 83 LEU HB2 H 1.13 0.000 . 905 83 LEU HB3 H 1.31 0.000 . 906 83 LEU HD1 H 0.85 0.000 . 907 83 LEU HD2 H 0.67 0.000 . 908 83 LEU C C 179.36 0.000 . 909 83 LEU CA C 57.01 0.000 . 910 83 LEU CB C 40.77 0.000 . 911 83 LEU CG C 29.22 0.000 . 912 83 LEU CD1 C 26.00 0.000 . 913 83 LEU CD2 C 24.61 0.000 . 914 83 LEU N N 119.67 0.000 . 915 84 ALA H H 8.43 0.000 . 916 84 ALA HA H 3.49 0.000 . 917 84 ALA HB H 0.58 0.000 . 918 84 ALA C C 178.97 0.000 . 919 84 ALA CA C 54.87 0.000 . 920 84 ALA CB C 17.39 0.000 . 921 84 ALA N N 121.15 0.000 . 922 85 LYS H H 7.40 0.000 . 923 85 LYS HA H 3.46 0.000 . 924 85 LYS HB2 H 1.66 0.000 . 925 85 LYS HB3 H 1.66 0.000 . 926 85 LYS HG2 H 1.51 0.000 . 927 85 LYS HG3 H 1.32 0.000 . 928 85 LYS HD2 H 1.58 0.000 . 929 85 LYS HD3 H 1.58 0.000 . 930 85 LYS HE2 H 2.82 0.000 . 931 85 LYS HE3 H 2.75 0.000 . 932 85 LYS C C 178.50 0.000 . 933 85 LYS CA C 59.76 0.000 . 934 85 LYS CB C 32.03 0.000 . 935 85 LYS CG C 24.93 0.000 . 936 85 LYS CD C 29.32 0.000 . 937 85 LYS CE C 41.72 0.000 . 938 85 LYS N N 116.42 0.000 . 939 86 GLU H H 7.35 0.000 . 940 86 GLU HA H 3.88 0.000 . 941 86 GLU HB2 H 2.04 0.000 . 942 86 GLU HB3 H 1.97 0.000 . 943 86 GLU HG2 H 2.29 0.000 . 944 86 GLU HG3 H 2.23 0.000 . 945 86 GLU C C 176.44 0.000 . 946 86 GLU CA C 58.82 0.000 . 947 86 GLU CB C 28.56 0.000 . 948 86 GLU CG C 35.73 0.000 . 949 86 GLU CD C 181.44 0.000 . 950 86 GLU N N 118.76 0.000 . 951 87 ILE H H 7.75 0.000 . 952 87 ILE HA H 4.00 0.000 . 953 87 ILE HB H 1.72 0.000 . 954 87 ILE HG12 H 1.39 0.000 . 955 87 ILE HG13 H 1.39 0.000 . 956 87 ILE HG2 H 0.79 0.000 . 957 87 ILE HD1 H 0.75 0.000 . 961 87 ILE CG1 C 26.88 0.000 . 962 87 ILE CG2 C 17.43 0.000 . 963 87 ILE CD1 C 12.93 0.000 . 965 88 ARG HG2 H 1.47 0.000 . 966 88 ARG HG3 H 1.47 0.000 . 967 88 ARG HD2 H 3.24 0.000 . 968 88 ARG HD3 H 3.09 0.000 . 969 88 ARG CG C 26.13 0.000 . 970 88 ARG CD C 42.77 0.000 . 971 89 LYS H H 7.54 0.000 . 972 89 LYS HA H 3.93 0.000 . 973 89 LYS HB2 H 1.71 0.000 . 974 89 LYS HB3 H 1.78 0.000 . 975 89 LYS HG2 H 1.31 0.000 . 976 89 LYS HG3 H 1.31 0.000 . 977 89 LYS HD2 H 1.62 0.000 . 978 89 LYS HD3 H 1.53 0.000 . 979 89 LYS HE2 H 2.81 0.000 . 980 89 LYS HE3 H 2.81 0.000 . 983 89 LYS CG C 24.72 0.000 . 984 89 LYS CD C 28.94 0.000 . 985 89 LYS CE C 42.06 0.000 . 987 91 LYS HA H 3.90 0.000 . 988 91 LYS HB2 H 1.79 0.000 . 989 91 LYS HB3 H 1.79 0.000 . 990 91 LYS HG2 H 1.33 0.000 . 991 91 LYS HG3 H 1.33 0.000 . 992 91 LYS HD2 H 1.57 0.000 . 993 91 LYS HD3 H 1.57 0.000 . 994 91 LYS HE2 H 2.89 0.000 . 995 91 LYS HE3 H 2.89 0.000 . 997 91 LYS CA C 55.44 0.000 . 998 91 LYS CB C 32.39 0.000 . 999 91 LYS CG C 24.48 0.000 . 1000 91 LYS CD C 27.65 0.000 . 1001 91 LYS CE C 42.38 0.000 . 1002 92 ASP H H 7.60 0.000 . 1003 92 ASP HA H 4.27 0.000 . 1004 92 ASP HB2 H 2.65 0.000 . 1005 92 ASP HB3 H 2.39 0.000 . 1006 92 ASP CA C 54.56 0.000 . 1007 92 ASP CB C 39.45 0.000 . 1008 92 ASP N N 119.39 0.000 . 1009 93 LEU H H 7.77 0.000 . 1010 93 LEU HA H 4.15 0.000 . 1011 93 LEU HB2 H 1.14 0.000 . 1012 93 LEU HB3 H 1.14 0.000 . 1013 93 LEU HG H 1.40 0.000 . 1014 93 LEU C C 176.17 0.000 . 1015 93 LEU CA C 54.65 0.000 . 1016 93 LEU CB C 41.49 0.000 . 1017 93 LEU CG C 25.56 0.000 . 1018 93 LEU CD1 C 22.61 0.000 . 1019 93 LEU N N 121.34 0.000 . 1020 93 LEU HD1 H 0.63 0.000 . 1021 94 LYS H H 7.67 0.000 . 1022 94 LYS HA H 3.98 0.000 . 1023 94 LYS HB2 H 1.60 0.000 . 1024 94 LYS HB3 H 1.69 0.000 . 1025 94 LYS HG2 H 1.19 0.000 . 1026 94 LYS HG3 H 1.26 0.000 . 1027 94 LYS HD2 H 1.53 0.000 . 1028 94 LYS HD3 H 1.58 0.000 . 1029 94 LYS HE2 H 2.86 0.000 . 1030 94 LYS HE3 H 2.86 0.000 . 1034 94 LYS CG C 24.39 0.000 . 1035 94 LYS CD C 28.97 0.000 . 1036 94 LYS CE C 41.71 0.000 . stop_ save_