data_5213 #Corrected using PDB structure: 1P8GA # #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 # 3 Q HA 5.49 3.97 # 7 Q HA 4.81 3.79 # 14 Q HA 3.96 4.72 # 45 S HA 5.81 4.94 # 48 A HA 5.10 4.33 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 67 V H 9.40 7.31 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.03 N/A N/A N/A -1.10 -0.08 # #bmr5213.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5213.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -1.10 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A +/-0.57 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.768 N/A N/A N/A 0.777 0.449 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.164 N/A N/A N/A 2.399 0.387 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Copper Trafficking: The Solution Structure of Bacillus subtilis CopZ ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci L. . . 2 Bertini I. . . 3 "Del Conte" R. . . 4 Markey J. . . 5 Ruiz-Duenas J. F. . stop_ _BMRB_accession_number 5213 _BMRB_flat_file_name bmr5213.str _Entry_type new _Submission_date 2001-11-20 _Accession_date 2001-11-20 _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' 373 '15N chemical shifts' 73 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Copper Trafficking: The Solution Structure of Bacillus subtilis CopZ ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21614397 _PubMed_ID 11747441 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banci L. . . 2 Bertini I. . . 3 "Del Conte" R. . . 4 Markey J. . . 5 Ruiz-Duenas F. J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 51 _Page_first 15660 _Page_last 15668 _Year 2001 loop_ _Keyword "beta-alpha-beta-beta-alpha-beta" stop_ save_ ################################## # Molecular system description # ################################## save_system_CopZ _Saveframe_category molecular_system _Mol_system_name "CopZ from Bacillus subtilis" _Abbreviation_common CopZ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "CopZ from Bacillus subtilis" $CopZ "COPPER (I) ION" $CU_1+ stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function "copper-transport in Bacillus subtilis" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1K0V ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_CopZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "CopZ from Bacillus subtilis" _Name_variant . _Abbreviation_common CopZ _Molecular_mass 7826 _Mol_thiol_state 'all other bound' ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MEQKTLQVEGMSCQHCVKAV ETSVGELDGVSAVHVNLEAG KVDVSFDADKVSVKDIADAI EDQGYDVAKIEGR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLN 4 LYS 5 THR 6 LEU 7 GLN 8 VAL 9 GLU 10 GLY 11 MET 12 SER 13 CYS 14 GLN 15 HIS 16 CYS 17 VAL 18 LYS 19 ALA 20 VAL 21 GLU 22 THR 23 SER 24 VAL 25 GLY 26 GLU 27 LEU 28 ASP 29 GLY 30 VAL 31 SER 32 ALA 33 VAL 34 HIS 35 VAL 36 ASN 37 LEU 38 GLU 39 ALA 40 GLY 41 LYS 42 VAL 43 ASP 44 VAL 45 SER 46 PHE 47 ASP 48 ALA 49 ASP 50 LYS 51 VAL 52 SER 53 VAL 54 LYS 55 ASP 56 ILE 57 ALA 58 ASP 59 ALA 60 ILE 61 GLU 62 ASP 63 GLN 64 GLY 65 TYR 66 ASP 67 VAL 68 ALA 69 LYS 70 ILE 71 GLU 72 GLY 73 ARG stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1K0V "A Chain A, Copper Trafficking: The SolutionStructure Of Bacillus Subtilis Copz" 100.00 73 100 100 2e-34 PDB 1P8G "A Chain A, The Solution Structure Of ApoCopz From Bacillus Subtilis" 100.00 73 100 100 2e-34 EMBL CAB15356.1 "yvgY [Bacillus subtilis subsp.subtilis str. 168]" 105.80 69 100 100 3e-32 PIR F70041 "probable mercuric ion-binding protein yvgY- Bacillus subtilis" 105.80 69 100 100 3e-32 REF NP_391231.1 "similar to mercuric transportprotein [Bacillus subtilis]" 105.80 69 100 100 3e-32 SWISS-PROT O32221 "COPZ_BACSU Copper chaperone copZ (CopZprotein) (Copper-ion-binding protein)" 105.80 69 100 100 3e-32 stop_ save_ ############# # Ligands # ############# save_CU_1+ _Saveframe_category ligand _Mol_type non-polymer _Name_common 'COPPER (I) ION' _Abbreviation_common Cu _Name_IUPAC . _BMRB_code CU_1+ _PDB_code CU1 _Mol_empirical_formula CU1 _Mol_charge 1+ _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 CU CU CU ? 1+ ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## 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 "CopZ from Bacillus subtilis" 13 CYS SG "COPPER (I) ION" . . CU single coordination "CopZ from Bacillus subtilis" 16 CYS SG "COPPER (I) ION" . . CU stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CopZ "Bacillus subtilis" 1423 Eubacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $CopZ 'recombinant technology' "B. subtilis" Bacillus subtilis . plasmid pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CopZ 2 mM "[U-99% 15N]" $CU_1+ 2 mM . "phosphate buffer" 100 mM . DTT ? mM . D2O 10 % . H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CopZ 2 mM . $CU_1+ 2 mM . "phosphate buffer" 100 mM . DTT ? mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "solution structure calculation" stop_ _Details "Guenter et al. 1997" save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task "NMR experiments collection" stop_ save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task "data analysis" stop_ _Details "Eccles et al. 1991" save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task "solution structure refinement" stop_ _Details "Pearlman et al. 1997" save_ save_molmol _Saveframe_category software _Name molmol _Version 2.4 loop_ _Task "data analysis" stop_ _Details "Koradi et al. 1996" save_ save_CORMA _Saveframe_category software _Name CORMA loop_ _Task "data analysis" stop_ _Details "Borgias et al. 1989" save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D TOSCY-HMQC 3D NOESY-HSQC 3D HNHA 2D TOSCY 2D NOESY 2D HSQC ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details ; The samples were kept under reduction conditions with DTT in an inert atmophere. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.01 n/a temperature 300 0.5 K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 TMS H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 TMS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### 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 "CopZ from Bacillus subtilis" 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 1 MET HA H 4.05 0.05 1 2 1 MET HB2 H 1.90 0.05 1 3 1 MET HB3 H 1.91 0.05 1 4 1 MET HG2 H 2.40 0.05 1 5 1 MET HG3 H 2.41 0.05 1 6 2 GLU N N 123.67 0.05 1 7 2 GLU H H 8.77 0.05 1 8 2 GLU HA H 4.31 0.05 1 9 2 GLU HB2 H 1.91 0.05 1 10 2 GLU HB3 H 1.84 0.05 1 11 2 GLU HG2 H 1.14 0.05 1 12 2 GLU HG3 H 0.84 0.05 1 13 3 GLN N N 118.85 0.05 1 14 3 GLN H H 8.27 0.05 1 15 3 GLN HA H 5.46 0.05 1 16 3 GLN HB2 H 1.89 0.05 1 17 3 GLN HB3 H 1.78 0.05 1 18 3 GLN HG2 H 2.12 0.05 1 19 3 GLN HG3 H 2.21 0.05 1 20 4 LYS N N 121.26 0.05 1 21 4 LYS H H 8.85 0.05 1 22 4 LYS HA H 4.80 0.05 1 23 4 LYS HB2 H 1.73 0.05 1 24 4 LYS HB3 H 1.73 0.05 1 25 4 LYS HG2 H 1.25 0.05 2 26 4 LYS HG3 H 1.26 0.05 2 27 4 LYS HD2 H 1.45 0.05 1 28 5 THR N N 117.82 0.05 1 29 5 THR H H 8.72 0.05 1 30 5 THR HA H 5.19 0.05 1 31 5 THR HB H 3.64 0.05 1 32 5 THR HG2 H 1.07 0.05 1 33 6 LEU N N 125.39 0.05 1 34 6 LEU H H 9.70 0.05 1 35 6 LEU HA H 4.70 0.05 1 36 6 LEU HB2 H 2.92 0.05 1 37 6 LEU HB3 H 2.92 0.05 1 38 6 LEU HG H 2.51 0.05 1 39 7 GLN N N 124.70 0.05 1 40 7 GLN H H 9.16 0.05 1 41 7 GLN HA H 4.79 0.05 1 42 7 GLN HB2 H 1.93 0.05 1 43 7 GLN HB3 H 2.11 0.05 1 44 7 GLN HG2 H 2.26 0.05 1 45 7 GLN HG3 H 2.23 0.05 1 46 8 VAL N N 126.08 0.05 1 47 8 VAL H H 8.78 0.05 1 48 8 VAL HA H 4.97 0.05 1 49 8 VAL HB H 1.52 0.05 1 50 8 VAL HG1 H 0.81 0.05 1 51 8 VAL HG2 H 0.70 0.05 1 52 9 GLU N N 126.77 0.05 1 53 9 GLU H H 9.51 0.05 1 54 9 GLU HA H 4.69 0.05 1 55 9 GLU HB2 H 2.21 0.05 1 56 9 GLU HB3 H 2.11 0.05 1 57 9 GLU HG2 H 1.90 0.05 1 58 9 GLU HG3 H 1.91 0.05 1 59 10 GLY N N 107.15 0.05 1 60 10 GLY H H 8.50 0.05 1 61 10 GLY HA2 H 3.70 0.05 1 62 10 GLY HA3 H 3.70 0.05 1 63 11 MET N N 120.23 0.05 1 64 11 MET H H 8.93 0.05 1 65 11 MET HA H 4.72 0.05 1 66 11 MET HB2 H 2.21 0.05 1 67 11 MET HB3 H 2.16 0.05 1 68 11 MET HG2 H 1.79 0.05 1 69 11 MET HG3 H 1.21 0.05 1 70 11 MET HE H 3.16 0.05 1 71 12 SER N N 120.23 0.05 1 72 12 SER H H 8.04 0.05 1 73 12 SER HA H 5.13 0.05 1 74 12 SER HB2 H 3.41 0.05 1 75 12 SER HB3 H 3.39 0.05 1 76 12 SER HG H 4.20 0.05 1 77 13 CYS N N 117.82 0.05 1 78 13 CYS H H 10.20 0.05 1 79 13 CYS HA H 4.75 0.05 1 80 13 CYS HB2 H 3.41 0.05 1 81 13 CYS HB3 H 2.40 0.05 1 82 14 GLN N N 115.76 0.05 1 83 14 GLN H H 8.86 0.05 1 84 14 GLN HA H 3.93 0.05 1 85 14 GLN HB2 H 1.85 0.05 1 86 14 GLN HB3 H 1.86 0.05 1 87 14 GLN HG2 H 2.11 0.05 1 88 14 GLN HG3 H 2.12 0.05 1 89 15 HIS N N 122.30 0.05 1 90 15 HIS H H 9.44 0.05 1 91 15 HIS HA H 4.35 0.05 1 92 15 HIS HB2 H 3.17 0.05 1 93 15 HIS HB3 H 3.18 0.05 1 94 15 HIS HD2 H 7.73 0.05 1 95 15 HIS HE1 H 7.57 0.05 1 96 16 CYS N N 123.33 0.05 1 97 16 CYS H H 8.03 0.05 1 98 16 CYS HA H 4.20 0.05 1 99 16 CYS HB2 H 3.41 0.05 1 100 16 CYS HB3 H 2.71 0.05 1 101 17 VAL N N 115.41 0.05 1 102 17 VAL H H 7.04 0.05 1 103 17 VAL HA H 3.09 0.05 1 104 17 VAL HB H 2.12 0.05 1 105 17 VAL HG1 H 0.85 0.05 2 106 17 VAL HG2 H 0.72 0.05 2 107 18 LYS N N 115.76 0.05 1 108 18 LYS H H 7.58 0.05 1 109 18 LYS HA H 4.04 0.05 1 110 18 LYS HB2 H 1.80 0.05 1 111 18 LYS HB3 H 1.81 0.05 1 112 18 LYS HG2 H 1.40 0.05 1 113 18 LYS HG3 H 1.41 0.05 1 114 18 LYS HD2 H 1.60 0.05 1 115 18 LYS HD3 H 1.58 0.05 1 116 18 LYS HE2 H 4.13 0.05 1 117 18 LYS HE3 H 4.14 0.05 1 118 18 LYS NZ N 124.09 0.05 1 119 18 LYS HZ H 8.39 0.05 1 120 19 ALA N N 122.30 0.05 1 121 19 ALA H H 8.03 0.05 1 122 19 ALA HA H 4.02 0.05 1 123 19 ALA HB H 1.56 0.05 1 124 20 VAL N N 117.82 0.05 1 125 20 VAL H H 7.86 0.05 1 126 20 VAL HA H 3.33 0.05 1 127 20 VAL HB H 1.86 0.05 1 128 20 VAL HG1 H 0.74 0.05 2 129 20 VAL HG2 H 0.55 0.05 2 130 21 GLU N N 116.79 0.05 1 131 21 GLU H H 8.78 0.05 1 132 21 GLU HA H 3.49 0.05 1 133 21 GLU HB2 H 2.08 0.05 1 134 21 GLU HB3 H 2.08 0.05 1 135 21 GLU HG2 H 2.37 0.05 1 136 21 GLU HG3 H 2.38 0.05 1 137 22 THR N N 112.32 0.05 1 138 22 THR H H 8.39 0.05 1 139 22 THR HA H 3.82 0.05 1 140 22 THR HB H 4.10 0.05 1 141 22 THR HG2 H 1.11 0.05 1 142 23 SER N N 114.38 0.05 1 143 23 SER H H 7.57 0.05 1 144 23 SER HA H 4.04 0.05 1 145 23 SER HB2 H 3.74 0.05 1 146 23 SER HB3 H 3.75 0.05 1 147 24 VAL N N 117.82 0.05 1 148 24 VAL H H 8.07 0.05 1 149 24 VAL HA H 3.45 0.05 1 150 24 VAL HB H 1.83 0.05 1 151 24 VAL HG1 H 0.71 0.05 1 152 24 VAL HG2 H 0.68 0.05 1 153 25 GLY N N 102.34 0.05 1 154 25 GLY H H 7.47 0.05 1 155 25 GLY HA2 H 3.71 0.05 1 156 25 GLY HA3 H 3.54 0.05 1 157 26 GLU N N 114.38 0.05 1 158 26 GLU H H 7.04 0.05 1 159 26 GLU HA H 4.09 0.05 1 160 26 GLU HB2 H 1.99 0.05 1 161 26 GLU HB3 H 1.91 0.05 1 162 26 GLU HG2 H 2.39 0.05 2 163 26 GLU HG3 H 2.25 0.05 2 164 27 LEU N N 119.80 0.05 1 165 27 LEU H H 7.28 0.05 1 166 27 LEU HA H 4.07 0.05 1 167 27 LEU HB2 H 1.94 0.05 2 168 27 LEU HB3 H 1.82 0.05 2 169 27 LEU HG H 1.08 0.05 1 170 27 LEU HD1 H 0.71 0.05 1 171 27 LEU HD2 H 0.65 0.05 1 172 28 ASP N N 124.02 0.05 1 173 28 ASP H H 8.45 0.05 1 174 28 ASP HA H 4.26 0.05 1 175 28 ASP HB2 H 2.60 0.05 2 176 28 ASP HB3 H 2.52 0.05 2 177 29 GLY N N 108.87 0.05 1 178 29 GLY H H 8.36 0.05 1 179 29 GLY HA2 H 4.42 0.05 2 180 29 GLY HA3 H 3.56 0.05 2 181 30 VAL N N 121.95 0.05 1 182 30 VAL H H 7.82 0.05 1 183 30 VAL HA H 4.03 0.05 1 184 30 VAL HB H 2.23 0.05 1 185 30 VAL HG1 H 0.77 0.05 1 186 30 VAL HG2 H 0.78 0.05 1 187 31 SER N N 122.30 0.05 1 188 31 SER H H 9.02 0.05 1 189 31 SER HA H 4.58 0.05 1 190 31 SER HB2 H 3.74 0.05 2 191 31 SER HB3 H 3.60 0.05 2 192 32 ALA N N 120.92 0.05 1 193 32 ALA H H 7.67 0.05 1 194 32 ALA HA H 4.54 0.05 1 195 32 ALA HB H 1.27 0.05 1 196 33 VAL N N 117.48 0.05 1 197 33 VAL H H 8.21 0.05 1 198 33 VAL HA H 4.79 0.05 1 199 33 VAL HB H 1.83 0.05 1 200 33 VAL HG1 H 0.69 0.05 1 201 33 VAL HG2 H 0.69 0.05 1 202 34 HIS N N 123.67 0.05 1 203 34 HIS H H 8.97 0.05 1 204 34 HIS HA H 4.96 0.05 1 205 34 HIS HB2 H 3.00 0.05 1 206 34 HIS HB3 H 3.01 0.05 1 207 34 HIS HD2 H 6.99 0.05 1 208 35 VAL N N 126.42 0.05 1 209 35 VAL H H 9.33 0.05 1 210 35 VAL HA H 4.23 0.05 1 211 35 VAL HB H 1.95 0.05 1 212 35 VAL HG1 H 0.81 0.05 2 213 35 VAL HG2 H 0.66 0.05 2 214 36 ASN N N 124.70 0.05 1 215 36 ASN H H 8.82 0.05 1 216 36 ASN HA H 4.77 0.05 1 217 36 ASN HB2 H 2.84 0.05 1 218 36 ASN HB3 H 2.59 0.05 1 219 37 LEU N N 124.36 0.05 1 220 37 LEU H H 8.69 0.05 1 221 37 LEU HA H 3.62 0.05 1 222 37 LEU HB2 H 1.57 0.05 1 223 37 LEU HB3 H 1.53 0.05 1 224 37 LEU HG H 1.23 0.05 1 225 37 LEU HD1 H 0.48 0.05 1 226 37 LEU HD2 H 0.51 0.05 1 227 38 GLU N N 117.48 0.05 1 228 38 GLU H H 8.58 0.05 1 229 38 GLU HA H 3.81 0.05 1 230 38 GLU HB2 H 2.01 0.05 2 231 38 GLU HB3 H 1.92 0.05 2 232 38 GLU HG2 H 2.24 0.05 1 233 38 GLU HG3 H 2.18 0.05 1 234 39 ALA N N 115.76 0.05 1 235 39 ALA H H 7.39 0.05 1 236 39 ALA HA H 4.30 0.05 1 237 39 ALA HB H 1.18 0.05 1 238 40 GLY N N 107.84 0.05 1 239 40 GLY H H 7.79 0.05 1 240 40 GLY HA2 H 3.97 0.05 2 241 40 GLY HA3 H 3.43 0.05 2 242 41 LYS N N 113.69 0.05 1 243 41 LYS H H 7.40 0.05 1 244 41 LYS HA H 5.20 0.05 1 245 41 LYS HB2 H 1.59 0.05 1 246 41 LYS HB3 H 1.44 0.05 1 247 41 LYS HG2 H 1.07 0.05 1 248 41 LYS HG3 H 1.08 0.05 1 249 41 LYS HD2 H 1.30 0.05 1 250 41 LYS HD3 H 1.31 0.05 1 251 42 VAL N N 121.26 0.05 1 252 42 VAL H H 9.15 0.05 1 253 42 VAL HA H 4.58 0.05 1 254 42 VAL HB H 1.93 0.05 1 255 42 VAL HG1 H 0.73 0.05 1 256 42 VAL HG2 H 0.54 0.05 1 257 43 ASP N N 128.15 0.05 1 258 43 ASP H H 9.21 0.05 1 259 43 ASP HA H 5.48 0.05 1 260 43 ASP HB2 H 2.58 0.05 1 261 43 ASP HB3 H 2.59 0.05 1 262 44 VAL N N 122.30 0.05 1 263 44 VAL H H 9.21 0.05 1 264 44 VAL HA H 4.98 0.05 1 265 44 VAL HB H 2.09 0.05 1 266 44 VAL HG1 H 0.99 0.05 1 267 44 VAL HG2 H 0.83 0.05 1 268 45 SER N N 121.61 0.05 1 269 45 SER H H 8.78 0.05 1 270 45 SER HA H 5.78 0.05 1 271 45 SER HB2 H 3.73 0.05 1 272 45 SER HB3 H 3.76 0.05 1 273 46 PHE N N 120.92 0.05 1 274 46 PHE H H 9.15 0.05 1 275 46 PHE HA H 5.34 0.05 1 276 46 PHE HB2 H 2.82 0.05 1 277 46 PHE HB3 H 2.50 0.05 1 278 46 PHE HD1 H 6.78 0.05 1 279 46 PHE HE1 H 7.02 0.05 1 280 46 PHE HZ H 7.15 0.05 1 281 47 ASP N N 117.82 0.05 1 282 47 ASP H H 8.34 0.05 1 283 47 ASP HA H 4.66 0.05 1 284 47 ASP HB2 H 2.87 0.05 1 285 47 ASP HB3 H 2.54 0.05 1 286 48 ALA N N 128.49 0.05 1 287 48 ALA H H 8.63 0.05 1 288 48 ALA HA H 5.08 0.05 1 289 48 ALA HB H 1.42 0.05 1 290 49 ASP N N 114.72 0.05 1 291 49 ASP H H 8.49 0.05 1 292 49 ASP HA H 4.53 0.05 1 293 49 ASP HB2 H 2.71 0.05 1 294 49 ASP HB3 H 2.57 0.05 1 295 50 LYS N N 116.45 0.05 1 296 50 LYS H H 7.84 0.05 1 297 50 LYS HA H 4.32 0.05 1 298 50 LYS HB2 H 1.79 0.05 1 299 50 LYS HB3 H 1.70 0.05 1 300 50 LYS HG2 H 1.25 0.05 1 301 50 LYS HG3 H 1.26 0.05 1 302 50 LYS HD2 H 1.47 0.05 1 303 50 LYS HD3 H 1.46 0.05 1 304 51 VAL N N 119.20 0.05 1 305 51 VAL H H 8.14 0.05 1 306 51 VAL HA H 4.37 0.05 1 307 51 VAL HB H 2.29 0.05 1 308 51 VAL HG1 H 0.96 0.05 1 309 51 VAL HG2 H 0.72 0.05 1 310 52 SER N N 116.79 0.05 1 311 52 SER H H 8.29 0.05 1 312 52 SER HA H 5.11 0.05 1 313 52 SER HB2 H 4.18 0.05 1 314 52 SER HB3 H 3.83 0.05 1 315 53 VAL N N 115.76 0.05 1 316 53 VAL H H 8.60 0.05 1 317 53 VAL HA H 3.47 0.05 1 318 53 VAL HB H 2.09 0.05 1 319 53 VAL HG1 H 1.06 0.05 2 320 53 VAL HG2 H 1.00 0.05 2 321 54 LYS N N 118.51 0.05 1 322 54 LYS H H 7.71 0.05 1 323 54 LYS HA H 3.93 0.05 1 324 54 LYS HB2 H 1.64 0.05 1 325 54 LYS HB3 H 1.71 0.05 1 326 54 LYS HG2 H 1.33 0.05 1 327 54 LYS HG3 H 1.34 0.05 1 328 54 LYS HD2 H 1.47 0.05 1 329 54 LYS HD3 H 1.48 0.05 1 330 55 ASP N N 117.13 0.05 1 331 55 ASP H H 7.50 0.05 1 332 55 ASP HA H 4.08 0.05 1 333 55 ASP HB2 H 2.94 0.05 1 334 55 ASP HB3 H 2.44 0.05 1 335 56 ILE N N 118.51 0.05 1 336 56 ILE H H 7.32 0.05 1 337 56 ILE HA H 3.12 0.05 1 338 56 ILE HB H 1.40 0.05 1 339 56 ILE HG2 H -0.02 0.05 1 340 56 ILE HG12 H 0.20 0.05 1 341 56 ILE HG13 H 0.22 0.05 1 342 56 ILE HD1 H -0.24 0.05 1 343 57 ALA N N 119.89 0.05 1 344 57 ALA H H 8.23 0.05 1 345 57 ALA HA H 3.60 0.05 1 346 57 ALA HB H 1.45 0.05 1 347 58 ASP N N 115.76 0.05 1 348 58 ASP H H 8.75 0.05 1 349 58 ASP HA H 4.17 0.05 1 350 58 ASP HB2 H 2.69 0.05 1 351 58 ASP HB3 H 2.54 0.05 1 352 59 ALA N N 120.57 0.05 1 353 59 ALA H H 7.41 0.05 1 354 59 ALA HA H 4.07 0.05 1 355 59 ALA HB H 1.30 0.05 1 356 60 ILE N N 117.13 0.05 1 357 60 ILE H H 7.55 0.05 1 358 60 ILE HA H 3.33 0.05 1 359 60 ILE HB H 1.71 0.05 1 360 60 ILE HG12 H 0.70 0.05 1 361 60 ILE HG13 H 0.71 0.05 1 362 60 ILE HG2 H 0.35 0.05 1 363 60 ILE HD1 H 0.12 0.05 1 364 61 GLU N N 118.17 0.05 1 365 61 GLU H H 8.58 0.05 1 366 61 GLU HA H 4.61 0.05 1 367 61 GLU HB2 H 2.01 0.05 1 368 61 GLU HB3 H 2.02 0.05 1 369 61 GLU HG2 H 2.70 0.05 1 370 61 GLU HG3 H 2.51 0.05 1 371 62 ASP N N 120.23 0.05 1 372 62 ASP H H 8.60 0.05 1 373 62 ASP HA H 4.38 0.05 1 374 62 ASP HB2 H 2.77 0.05 2 375 62 ASP HB3 H 2.53 0.05 2 376 63 GLN N N 113.00 0.05 1 377 63 GLN H H 7.31 0.05 1 378 63 GLN HA H 4.12 0.05 1 379 63 GLN HB2 H 2.19 0.05 1 380 63 GLN HB3 H 2.18 0.05 1 381 63 GLN HG2 H 2.68 0.05 1 382 63 GLN HG3 H 2.69 0.05 1 383 63 GLN HE21 H 6.69 0.05 1 384 63 GLN HE22 H 6.81 0.05 1 385 64 GLY N N 103.71 0.05 1 386 64 GLY H H 7.82 0.05 1 387 64 GLY HA2 H 3.79 0.05 1 388 64 GLY HA3 H 3.43 0.05 1 389 65 TYR N N 118.17 0.05 1 390 65 TYR H H 6.45 0.05 1 391 65 TYR HA H 4.74 0.05 1 392 65 TYR HB2 H 3.09 0.05 1 393 65 TYR HB3 H 2.09 0.05 1 394 65 TYR HE1 H 6.81 0.05 1 395 65 TYR HD1 H 6.68 0.05 1 396 66 ASP N N 117.13 0.05 1 397 66 ASP H H 7.97 0.05 1 398 66 ASP HA H 4.96 0.05 1 399 66 ASP HB2 H 2.52 0.05 1 400 66 ASP HB3 H 2.39 0.05 1 401 67 VAL N N 123.33 0.05 1 402 67 VAL H H 9.47 0.05 1 403 67 VAL HA H 4.33 0.05 1 404 67 VAL HB H 2.12 0.05 1 405 67 VAL HG1 H 1.00 0.05 1 406 67 VAL HG2 H 0.96 0.05 1 407 68 ALA N N 130.90 0.05 1 408 68 ALA H H 8.80 0.05 1 409 68 ALA HA H 4.26 0.05 1 410 68 ALA HB H 1.28 0.05 1 411 69 LYS N N 114.72 0.05 1 412 69 LYS H H 7.72 0.05 1 413 69 LYS HA H 4.28 0.05 1 414 69 LYS HB2 H 1.67 0.05 1 415 69 LYS HB3 H 1.68 0.05 1 416 69 LYS HG2 H 1.28 0.05 1 417 69 LYS HG3 H 1.29 0.05 1 418 69 LYS HD2 H 1.53 0.05 1 419 69 LYS HD3 H 1.54 0.05 1 420 70 ILE N N 122.30 0.05 1 421 70 ILE H H 8.28 0.05 1 422 70 ILE HA H 4.20 0.05 1 423 70 ILE HB H 1.47 0.05 1 424 70 ILE HG12 H 0.65 0.05 1 425 70 ILE HG13 H 0.66 0.05 1 426 70 ILE HG2 H 0.34 0.05 1 427 71 GLU N N 125.05 0.05 1 428 71 GLU H H 8.70 0.05 1 429 71 GLU HA H 4.36 0.05 1 430 71 GLU HB2 H 1.95 0.05 2 431 71 GLU HB3 H 1.85 0.05 2 432 71 GLU HG2 H 2.09 0.05 1 433 71 GLU HG3 H 2.08 0.05 1 434 72 GLY N N 108.87 0.05 1 435 72 GLY H H 8.47 0.05 1 436 72 GLY HA2 H 4.01 0.05 2 437 72 GLY HA3 H 3.94 0.05 2 438 73 ARG N N 124.70 0.05 1 439 73 ARG H H 7.88 0.05 1 440 73 ARG HA H 4.06 0.05 1 441 73 ARG HB2 H 1.75 0.05 1 442 73 ARG HB3 H 1.59 0.05 1 443 73 ARG HG2 H 1.48 0.05 1 444 73 ARG HG3 H 1.49 0.05 1 445 73 ARG HD2 H 3.07 0.05 1 446 73 ARG HD3 H 3.08 0.05 1 stop_ save_