data_6869 #Corrected using PDB structure: 2AYAA # #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 # 26 W HA 5.18 4.46 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #126 N CB 38.90 44.57 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted #127 I N 119.99 106.53 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.03 0.30 0.00 0.33 -0.71 0.01 # #bmr6869.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6869.str file): #HA CA CB CO N HN #N/A +0.15 +0.15 +0.33 -0.71 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.14 +/-0.15 +/-0.13 +/-0.33 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.805 0.954 0.994 0.857 0.717 0.530 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.150 0.783 0.824 0.691 1.796 0.306 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of C-Terminal 14 kDa Domain of the tau subunit from Escherichia coli DNA Polymerase III ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jergic S. . . 2 Dixon N. E. . 3 Otting G. . . 4 Su X. C. . stop_ _BMRB_accession_number 6869 _BMRB_flat_file_name bmr6869.str _Entry_type new _Submission_date 2005-10-20 _Accession_date 2005-11-10 _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' 736 '15N chemical shifts' 135 '13C chemical shifts' 501 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The unstructured C-terminus of the {tau} subunit of Escherichia coli DNA polymerase III holoenzyme is the site of interaction with the {alpha} subunit ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 17355988 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jergic S. . . 2 Ozawa K. . . 3 Williams N. K. . 4 Su X. C. . 5 Scott D. D. . 6 Hamdan S. M. . 7 Crowther J. A. . 8 Otting G. . . 9 Dixon N. E. . stop_ _Journal_abbreviation "Nucleic Acids Res." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2007 loop_ _Keyword "KH-fold" "c-terminus of polymerase III tau subunit" stop_ save_ ################################## # Molecular system description # ################################## save_system_tau14 _Saveframe_category molecular_system _Mol_system_name "DNA polymerase III subunit tau" _Abbreviation_common "DNA polymerase III subunit tau" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "DNA polymerase III subunit tau" $tau14 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2AYA . . stop_ save_ ######################## # Monomeric polymers # ######################## save_tau14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "DNA polymerase III subunit tau" _Name_variant . _Abbreviation_common "DNA polymerase III subunit tau" _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MKALEHEKTPELAAKLAAEA IERDPWAAQVSQLSLPKLVE QVALNAWKEESDNAVCLHLR SSQRHLNNRGAQQKLAEALS MLKGSTVELTIVEDDNPAVR TPLEWRQAIYEEKLAQARES IIADNNIQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ALA 4 LEU 5 GLU 6 HIS 7 GLU 8 LYS 9 THR 10 PRO 11 GLU 12 LEU 13 ALA 14 ALA 15 LYS 16 LEU 17 ALA 18 ALA 19 GLU 20 ALA 21 ILE 22 GLU 23 ARG 24 ASP 25 PRO 26 TRP 27 ALA 28 ALA 29 GLN 30 VAL 31 SER 32 GLN 33 LEU 34 SER 35 LEU 36 PRO 37 LYS 38 LEU 39 VAL 40 GLU 41 GLN 42 VAL 43 ALA 44 LEU 45 ASN 46 ALA 47 TRP 48 LYS 49 GLU 50 GLU 51 SER 52 ASP 53 ASN 54 ALA 55 VAL 56 CYS 57 LEU 58 HIS 59 LEU 60 ARG 61 SER 62 SER 63 GLN 64 ARG 65 HIS 66 LEU 67 ASN 68 ASN 69 ARG 70 GLY 71 ALA 72 GLN 73 GLN 74 LYS 75 LEU 76 ALA 77 GLU 78 ALA 79 LEU 80 SER 81 MET 82 LEU 83 LYS 84 GLY 85 SER 86 THR 87 VAL 88 GLU 89 LEU 90 THR 91 ILE 92 VAL 93 GLU 94 ASP 95 ASP 96 ASN 97 PRO 98 ALA 99 VAL 100 ARG 101 THR 102 PRO 103 LEU 104 GLU 105 TRP 106 ARG 107 GLN 108 ALA 109 ILE 110 TYR 111 GLU 112 GLU 113 LYS 114 LEU 115 ALA 116 GLN 117 ALA 118 ARG 119 GLU 120 SER 121 ILE 122 ILE 123 ALA 124 ASP 125 ASN 126 ASN 127 ILE 128 GLN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tau14 "E. coli" 562 Eubacteria . Escherichia coli 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 $tau14 'recombinant technology' "E. coli" Escherichia coli . . 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 $tau14 1.8 mM "[U-15N; U-13C]" "phosphate buffer" 5 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tau14 0.6 mM "[U-10% 13C]" "phosphate buffer" 5 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tau14 1.8 mM . "phosphate buffer" 5 mM . NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $tau14 1.8 mM . "phosphate buffer" 5 mM . NaCl 100 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_topspin _Saveframe_category software _Name topspin _Version 1.3 loop_ _Task processing stop_ _Details Bruker save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "structure solution" stop_ _Details Guentert save_ save_prosa _Saveframe_category software _Name prosa _Version 6.1 loop_ _Task processing stop_ _Details Guentert save_ save_OPAL _Saveframe_category software _Name OPAL _Version 2.6 loop_ _Task refinement stop_ _Details Luginbuehl save_ save_cara _Saveframe_category software _Name cara _Version 1.2 loop_ _Task "data analysis" stop_ _Details Damberger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 15N-separated NOESY HNCACB CACB(CO)NH HNCO HNCA HN(CO)CA HNHA 3D 13C-separated NOESY 13C-HSQC 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH temperature 303 . K 'ionic strength' 100 . mM 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS 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 (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 "DNA polymerase III subunit tau" 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 C C 176.33 0.10 1 2 2 LYS CA C 56.65 0.10 1 3 2 LYS CB C 32.95 0.10 1 4 2 LYS C C 175.83 0.10 1 5 3 ALA N N 125.19 0.10 1 6 3 ALA H H 8.40 0.02 1 7 3 ALA CA C 52.45 0.10 1 8 3 ALA HA H 4.25 0.02 1 9 3 ALA HB H 1.33 0.02 1 10 3 ALA CB C 19.35 0.10 1 11 3 ALA C C 177.63 0.10 1 12 4 LEU N N 120.59 0.10 1 13 4 LEU H H 8.24 0.02 1 14 4 LEU CA C 54.95 0.10 1 15 4 LEU HA H 4.25 0.02 1 16 4 LEU CB C 41.85 0.10 1 17 4 LEU HB2 H 1.58 0.02 2 18 4 LEU HB3 H 1.53 0.02 2 19 4 LEU CG C 26.95 0.10 1 20 4 LEU HG H 1.47 0.02 1 21 4 LEU HD1 H 0.87 0.02 2 22 4 LEU HD2 H 0.81 0.02 2 23 4 LEU CD1 C 25.05 0.10 1 24 4 LEU CD2 C 23.65 0.10 1 25 4 LEU C C 177.53 0.10 1 26 5 GLU N N 120.59 0.10 1 27 5 GLU H H 8.37 0.02 1 28 5 GLU CA C 57.05 0.10 1 29 5 GLU HA H 4.15 0.02 1 30 5 GLU CB C 30.25 0.10 1 31 5 GLU HB2 H 1.94 0.02 2 32 5 GLU HB3 H 1.89 0.02 2 33 5 GLU HG2 H 2.19 0.02 2 34 5 GLU HG3 H 2.16 0.02 2 35 5 GLU C C 175.33 0.10 1 36 6 HIS N N 117.79 0.10 1 37 6 HIS H H 8.14 0.02 1 38 6 HIS CA C 56.65 0.10 1 39 6 HIS HA H 4.39 0.02 1 40 6 HIS CB C 30.15 0.10 1 41 6 HIS HB2 H 3.00 0.02 1 42 6 HIS HB3 H 3.00 0.02 1 43 6 HIS C C 176.73 0.10 1 44 7 GLU N N 120.39 0.10 1 45 7 GLU H H 8.17 0.02 1 46 7 GLU CA C 56.55 0.10 1 47 7 GLU HA H 4.15 0.02 1 48 7 GLU CB C 30.25 0.10 1 49 7 GLU C C 177.73 0.10 1 50 8 LYS N N 120.79 0.10 1 51 8 LYS H H 8.22 0.02 1 52 8 LYS CA C 56.35 0.10 1 53 8 LYS HA H 4.33 0.02 1 54 8 LYS CB C 32.95 0.10 1 55 8 LYS HB2 H 1.81 0.02 2 56 8 LYS HB3 H 1.73 0.02 2 57 8 LYS HG2 H 1.40 0.02 2 58 8 LYS HG3 H 1.29 0.02 2 59 8 LYS HD2 H 1.53 0.02 2 60 8 LYS HD3 H 1.51 0.02 2 61 8 LYS HE2 H 2.74 0.02 2 62 8 LYS HE3 H 2.65 0.02 2 63 8 LYS C C 176.63 0.10 1 64 9 THR N N 113.79 0.10 1 65 9 THR H H 7.79 0.02 1 66 9 THR CA C 59.95 0.10 1 67 9 THR HA H 4.63 0.02 1 68 9 THR CB C 69.25 0.10 1 69 9 THR HB H 4.47 0.02 1 70 9 THR HG2 H 1.29 0.02 1 71 10 PRO CD C 50.65 0.10 1 72 10 PRO CA C 64.85 0.10 1 73 10 PRO HA H 4.30 0.02 1 74 10 PRO CB C 31.85 0.10 1 75 10 PRO HB2 H 2.35 0.02 2 76 10 PRO HB3 H 2.13 0.02 2 77 10 PRO CG C 27.75 0.10 1 78 10 PRO HG2 H 2.00 0.02 2 79 10 PRO HG3 H 1.93 0.02 2 80 10 PRO HD2 H 3.83 0.02 1 81 10 PRO HD3 H 3.83 0.02 1 82 10 PRO C C 179.13 0.10 1 83 11 GLU N N 117.99 0.10 1 84 11 GLU H H 8.77 0.02 1 85 11 GLU CA C 59.35 0.10 1 86 11 GLU HA H 4.10 0.02 1 87 11 GLU CB C 29.25 0.10 1 88 11 GLU HB2 H 2.05 0.02 2 89 11 GLU HB3 H 1.98 0.02 2 90 11 GLU CG C 36.65 0.10 1 91 11 GLU HG2 H 2.33 0.02 2 92 11 GLU HG3 H 2.28 0.02 2 93 11 GLU C C 178.63 0.10 1 94 12 LEU N N 121.29 0.10 1 95 12 LEU H H 7.80 0.02 1 96 12 LEU CA C 57.15 0.10 1 97 12 LEU HA H 4.20 0.02 1 98 12 LEU CB C 41.75 0.10 1 99 12 LEU HB2 H 1.68 0.02 1 100 12 LEU HB3 H 1.79 0.02 1 101 12 LEU CG C 27.35 0.10 1 102 12 LEU HG H 1.55 0.02 1 103 12 LEU HD1 H 1.00 0.02 1 104 12 LEU HD2 H 0.97 0.02 1 105 12 LEU CD1 C 25.45 0.10 1 106 12 LEU CD2 C 23.45 0.10 1 107 12 LEU C C 178.43 0.10 1 108 13 ALA N N 120.19 0.10 1 109 13 ALA H H 8.29 0.02 1 110 13 ALA CA C 55.65 0.10 1 111 13 ALA HA H 3.91 0.02 1 112 13 ALA HB H 1.42 0.02 1 113 13 ALA CB C 18.25 0.10 1 114 13 ALA C C 180.53 0.10 1 115 14 ALA N N 119.09 0.10 1 116 14 ALA H H 7.95 0.02 1 117 14 ALA CA C 55.05 0.10 1 118 14 ALA HA H 4.13 0.02 1 119 14 ALA HB H 1.47 0.02 1 120 14 ALA CB C 18.25 0.10 1 121 14 ALA C C 180.73 0.10 1 122 15 LYS N N 119.99 0.10 1 123 15 LYS H H 7.80 0.02 1 124 15 LYS CA C 58.95 0.10 1 125 15 LYS HA H 4.17 0.02 1 126 15 LYS CB C 32.55 0.10 1 127 15 LYS HB2 H 2.00 0.02 1 128 15 LYS HB3 H 2.03 0.02 1 129 15 LYS CG C 29.15 0.10 1 130 15 LYS HG2 H 1.62 0.02 2 131 15 LYS HG3 H 1.47 0.02 2 132 15 LYS CD C 32.55 0.10 1 133 15 LYS HD2 H 1.79 0.02 2 134 15 LYS HD3 H 1.69 0.02 2 135 15 LYS CE C 41.95 0.10 1 136 15 LYS HE2 H 2.96 0.02 1 137 15 LYS HE3 H 2.96 0.02 1 138 15 LYS C C 179.33 0.10 1 139 16 LEU N N 117.99 0.10 1 140 16 LEU H H 8.41 0.02 1 141 16 LEU CA C 57.65 0.10 1 142 16 LEU HA H 4.05 0.02 1 143 16 LEU CB C 41.65 0.10 1 144 16 LEU HB2 H 1.93 0.02 1 145 16 LEU HB3 H 1.37 0.02 1 146 16 LEU CG C 26.05 0.10 1 147 16 LEU HG H 1.34 0.02 1 148 16 LEU HD1 H 0.93 0.02 1 149 16 LEU HD2 H 0.84 0.02 1 150 16 LEU CD1 C 21.75 0.10 1 151 16 LEU CD2 C 19.15 0.10 1 152 16 LEU C C 179.23 0.10 1 153 17 ALA N N 119.09 0.10 1 154 17 ALA H H 7.94 0.02 1 155 17 ALA CA C 55.65 0.10 1 156 17 ALA HA H 3.91 0.02 1 157 17 ALA HB H 1.41 0.02 1 158 17 ALA CB C 18.15 0.10 1 159 17 ALA C C 180.13 0.10 1 160 18 ALA N N 119.09 0.10 1 161 18 ALA H H 7.75 0.02 1 162 18 ALA CA C 54.95 0.10 1 163 18 ALA HA H 4.10 0.02 1 164 18 ALA HB H 1.51 0.02 1 165 18 ALA CB C 18.15 0.10 1 166 18 ALA C C 180.73 0.10 1 167 19 GLU N N 118.39 0.10 1 168 19 GLU H H 8.27 0.02 1 169 19 GLU CA C 59.65 0.10 1 170 19 GLU HA H 4.07 0.02 1 171 19 GLU CB C 29.75 0.10 1 172 19 GLU HB2 H 2.10 0.02 1 173 19 GLU HB3 H 2.10 0.02 1 174 19 GLU CG C 36.95 0.10 1 175 19 GLU HG2 H 2.47 0.02 2 176 19 GLU HG3 H 2.23 0.02 2 177 19 GLU C C 179.03 0.10 1 178 20 ALA N N 121.89 0.10 1 179 20 ALA H H 8.17 0.02 1 180 20 ALA CA C 55.85 0.10 1 181 20 ALA HA H 3.63 0.02 1 182 20 ALA HB H 1.42 0.02 1 183 20 ALA CB C 18.55 0.10 1 184 20 ALA C C 178.73 0.10 1 185 21 ILE N N 115.59 0.10 1 186 21 ILE H H 7.21 0.02 1 187 21 ILE CA C 65.05 0.10 1 188 21 ILE HA H 3.42 0.02 1 189 21 ILE CB C 38.35 0.10 1 190 21 ILE HB H 1.93 0.02 1 191 21 ILE HG2 H 0.79 0.02 1 192 21 ILE CG2 C 16.55 0.10 1 193 21 ILE HG12 H 1.53 0.02 2 194 21 ILE HG13 H 1.44 0.02 2 195 21 ILE HD1 H 0.87 0.02 1 196 21 ILE CD1 C 14.15 0.10 1 197 21 ILE C C 176.53 0.10 1 198 22 GLU N N 115.79 0.10 1 199 22 GLU H H 7.06 0.02 1 200 22 GLU CA C 57.95 0.10 1 201 22 GLU HA H 3.93 0.02 1 202 22 GLU CB C 29.95 0.10 1 203 22 GLU HB2 H 2.07 0.02 2 204 22 GLU HB3 H 2.04 0.02 2 205 22 GLU CG C 36.25 0.10 1 206 22 GLU HG2 H 2.35 0.02 2 207 22 GLU HG3 H 2.17 0.02 2 208 22 GLU C C 178.03 0.10 1 209 23 ARG N N 114.49 0.10 1 210 23 ARG H H 7.18 0.02 1 211 23 ARG CA C 55.95 0.10 1 212 23 ARG HA H 3.98 0.02 1 213 23 ARG CB C 31.05 0.10 1 214 23 ARG HB2 H 0.93 0.02 1 215 23 ARG HB3 H 0.86 0.02 1 216 23 ARG CG C 26.93 0.10 1 217 23 ARG HG2 H 1.39 0.02 1 218 23 ARG HG3 H 1.39 0.02 1 219 23 ARG CD C 42.75 0.10 1 220 23 ARG HD2 H 3.00 0.02 2 221 23 ARG HD3 H 2.90 0.02 2 222 23 ARG HE H 7.26 0.02 1 223 23 ARG C C 176.83 0.10 1 224 24 ASP N N 118.39 0.10 1 225 24 ASP H H 7.56 0.02 1 226 24 ASP CA C 51.05 0.10 1 227 24 ASP HA H 5.09 0.02 1 228 24 ASP CB C 43.95 0.10 1 229 24 ASP HB2 H 1.12 0.02 1 230 24 ASP HB3 H 2.40 0.02 1 231 25 PRO CD C 51.45 0.10 1 232 25 PRO CA C 64.95 0.10 1 233 25 PRO HA H 4.31 0.02 1 234 25 PRO CB C 32.65 0.10 1 235 25 PRO HB2 H 2.41 0.02 1 236 25 PRO HB3 H 2.41 0.02 1 237 25 PRO CG C 27.25 0.10 1 238 25 PRO HG2 H 2.19 0.02 2 239 25 PRO HG3 H 2.04 0.02 2 240 25 PRO HD2 H 3.95 0.02 1 241 25 PRO HD3 H 3.84 0.02 1 242 25 PRO C C 179.53 0.10 1 243 26 TRP N N 120.19 0.10 1 244 26 TRP H H 8.65 0.02 1 245 26 TRP CA C 59.05 0.10 1 246 26 TRP HA H 5.21 0.02 1 247 26 TRP CB C 30.95 0.10 1 248 26 TRP HB2 H 3.38 0.02 1 249 26 TRP HB3 H 3.73 0.02 1 250 26 TRP NE1 N 128.30 0.10 1 251 26 TRP HD1 H 8.09 0.02 1 252 26 TRP HE3 H 7.91 0.02 1 253 26 TRP HE1 H 9.68 0.02 1 254 26 TRP HZ3 H 6.93 0.02 1 255 26 TRP HZ2 H 7.03 0.02 1 256 26 TRP HH2 H 6.67 0.02 1 257 26 TRP C C 176.93 0.10 1 258 27 ALA N N 121.69 0.10 1 259 27 ALA H H 8.33 0.02 1 260 27 ALA CA C 55.95 0.10 1 261 27 ALA HA H 3.42 0.02 1 262 27 ALA HB H 1.45 0.02 1 263 27 ALA CB C 17.25 0.10 1 264 27 ALA C C 180.43 0.10 1 265 28 ALA N N 118.19 0.10 1 266 28 ALA H H 8.23 0.02 1 267 28 ALA CA C 55.65 0.10 1 268 28 ALA HA H 4.00 0.02 1 269 28 ALA HB H 1.62 0.02 1 270 28 ALA CB C 17.75 0.10 1 271 28 ALA C C 180.93 0.10 1 272 29 GLN N N 121.49 0.10 1 273 29 GLN H H 8.26 0.02 1 274 29 GLN CA C 59.95 0.10 1 275 29 GLN HA H 3.93 0.02 1 276 29 GLN CB C 29.25 0.10 1 277 29 GLN HB2 H 2.46 0.02 1 278 29 GLN HB3 H 2.10 0.02 1 279 29 GLN CG C 35.25 0.10 1 280 29 GLN HG2 H 2.61 0.02 2 281 29 GLN HG3 H 2.19 0.02 2 282 29 GLN NE2 N 109.70 0.10 1 283 29 GLN HE21 H 7.15 0.02 1 284 29 GLN HE22 H 6.97 0.02 1 285 29 GLN C C 178.83 0.10 1 286 30 VAL N N 117.99 0.10 1 287 30 VAL H H 8.50 0.02 1 288 30 VAL CA C 67.05 0.10 1 289 30 VAL HA H 2.85 0.02 1 290 30 VAL CB C 31.15 0.10 1 291 30 VAL HB H 1.50 0.02 1 292 30 VAL HG1 H 0.55 0.02 1 293 30 VAL HG2 H -0.54 0.02 1 294 30 VAL CG1 C 23.15 0.10 1 295 30 VAL CG2 C 22.15 0.10 1 296 30 VAL C C 179.03 0.10 1 297 31 SER N N 112.09 0.10 1 298 31 SER H H 7.28 0.02 1 299 31 SER CA C 60.95 0.10 1 300 31 SER HA H 4.20 0.02 1 301 31 SER CB C 63.35 0.10 1 302 31 SER HB2 H 3.92 0.02 2 303 31 SER HB3 H 3.85 0.02 2 304 31 SER C C 175.43 0.10 1 305 32 GLN N N 119.09 0.10 1 306 32 GLN H H 7.50 0.02 1 307 32 GLN CA C 56.25 0.10 1 308 32 GLN HA H 4.30 0.02 1 309 32 GLN CB C 30.25 0.10 1 310 32 GLN HB2 H 2.25 0.02 1 311 32 GLN HB3 H 2.12 0.02 1 312 32 GLN CG C 30.95 0.10 1 313 32 GLN HG2 H 2.43 0.02 2 314 32 GLN HG3 H 2.33 0.02 2 315 32 GLN NE2 N 110.80 0.10 1 316 32 GLN HE21 H 7.10 0.02 1 317 32 GLN HE22 H 6.73 0.02 1 318 32 GLN C C 176.83 0.10 1 319 33 LEU N N 118.19 0.10 1 320 33 LEU H H 7.56 0.02 1 321 33 LEU CA C 54.95 0.10 1 322 33 LEU HA H 4.30 0.02 1 323 33 LEU CB C 43.35 0.10 1 324 33 LEU HB2 H 1.86 0.02 1 325 33 LEU HB3 H 1.23 0.02 1 326 33 LEU HG H 2.18 0.02 1 327 33 LEU HD1 H 0.77 0.02 1 328 33 LEU HD2 H 0.74 0.02 1 329 33 LEU CD1 C 23.25 0.10 1 330 33 LEU CD2 C 25.85 0.10 1 331 33 LEU C C 176.23 0.10 1 332 34 SER N N 114.89 0.10 1 333 34 SER H H 8.25 0.02 1 334 34 SER CA C 57.15 0.10 1 335 34 SER HA H 4.34 0.02 1 336 34 SER CB C 62.35 0.10 1 337 34 SER HB2 H 3.88 0.02 2 338 34 SER HB3 H 3.71 0.02 2 339 34 SER C C 174.43 0.10 1 340 35 LEU N N 122.59 0.10 1 341 35 LEU H H 8.69 0.02 1 342 35 LEU CA C 52.15 0.10 1 343 35 LEU HA H 4.64 0.02 1 344 35 LEU CB C 43.95 0.10 1 345 35 LEU HB2 H 1.53 0.02 1 346 35 LEU HB3 H 1.17 0.02 1 347 35 LEU HG H 1.15 0.02 1 348 35 LEU HD1 H 0.79 0.02 2 349 35 LEU HD2 H 0.73 0.02 2 350 36 PRO CA C 62.35 0.10 1 351 36 PRO HA H 4.56 0.02 1 352 36 PRO CB C 32.35 0.10 1 353 36 PRO HB2 H 1.93 0.02 1 354 36 PRO HB3 H 2.54 0.02 1 355 36 PRO HG2 H 2.16 0.02 1 356 36 PRO HG3 H 2.16 0.02 1 357 36 PRO HD2 H 3.20 0.02 1 358 36 PRO HD3 H 3.20 0.02 1 359 36 PRO C C 178.03 0.10 1 360 37 LYS N N 124.09 0.10 1 361 37 LYS H H 8.74 0.02 1 362 37 LYS CA C 60.45 0.10 1 363 37 LYS HA H 4.04 0.02 1 364 37 LYS CB C 32.65 0.10 1 365 37 LYS HB2 H 1.93 0.02 2 366 37 LYS HB3 H 1.79 0.02 2 367 37 LYS CG C 24.45 0.10 1 368 37 LYS HG2 H 1.70 0.02 2 369 37 LYS HG3 H 1.54 0.02 2 370 37 LYS CD C 28.65 0.10 1 371 37 LYS CE C 42.05 0.10 1 372 37 LYS C C 178.93 0.10 1 373 38 LEU N N 115.99 0.10 1 374 38 LEU H H 8.95 0.02 1 375 38 LEU CA C 57.95 0.10 1 376 38 LEU HA H 4.13 0.02 1 377 38 LEU CB C 41.35 0.10 1 378 38 LEU HB2 H 1.74 0.02 1 379 38 LEU HB3 H 1.55 0.02 1 380 38 LEU CG C 27.25 0.10 1 381 38 LEU HG H 1.01 0.02 1 382 38 LEU HD1 H 0.92 0.02 1 383 38 LEU HD2 H 0.85 0.02 1 384 38 LEU CD1 C 25.15 0.10 1 385 38 LEU CD2 C 22.35 0.10 1 386 38 LEU C C 178.83 0.10 1 387 39 VAL N N 117.29 0.10 1 388 39 VAL H H 7.27 0.02 1 389 39 VAL CA C 65.15 0.10 1 390 39 VAL HA H 3.79 0.02 1 391 39 VAL CB C 31.85 0.10 1 392 39 VAL HB H 2.04 0.02 1 393 39 VAL HG1 H 1.06 0.02 1 394 39 VAL HG2 H 1.01 0.02 1 395 39 VAL CG1 C 23.55 0.10 1 396 39 VAL CG2 C 22.65 0.10 1 397 39 VAL C C 178.13 0.10 1 398 40 GLU N N 122.59 0.10 1 399 40 GLU H H 8.75 0.02 1 400 40 GLU CA C 59.95 0.10 1 401 40 GLU HA H 3.64 0.02 1 402 40 GLU CB C 29.75 0.10 1 403 40 GLU HB2 H 1.80 0.02 1 404 40 GLU HB3 H 2.22 0.02 1 405 40 GLU CG C 36.75 0.10 1 406 40 GLU HG2 H 2.06 0.02 2 407 40 GLU HG3 H 1.99 0.02 2 408 40 GLU C C 177.63 0.10 1 409 41 GLN N N 114.09 0.10 1 410 41 GLN H H 7.76 0.02 1 411 41 GLN CA C 59.45 0.10 1 412 41 GLN HA H 3.80 0.02 1 413 41 GLN CB C 29.05 0.10 1 414 41 GLN HB2 H 2.13 0.02 2 415 41 GLN HB3 H 1.97 0.02 2 416 41 GLN CG C 33.95 0.10 1 417 41 GLN HG2 H 2.35 0.02 1 418 41 GLN HG3 H 2.35 0.02 1 419 41 GLN NE2 N 112.10 0.10 1 420 41 GLN HE21 H 7.63 0.02 1 421 41 GLN HE22 H 6.70 0.02 1 422 41 GLN C C 178.23 0.10 1 423 42 VAL N N 118.19 0.10 1 424 42 VAL H H 7.03 0.02 1 425 42 VAL CA C 66.55 0.10 1 426 42 VAL HA H 3.45 0.02 1 427 42 VAL CB C 31.45 0.10 1 428 42 VAL HB H 2.40 0.02 1 429 42 VAL HG1 H 0.72 0.02 1 430 42 VAL HG2 H 0.94 0.02 1 431 42 VAL CG1 C 21.05 0.10 1 432 42 VAL CG2 C 24.15 0.10 1 433 42 VAL C C 176.13 0.10 1 434 43 ALA N N 118.19 0.10 1 435 43 ALA H H 7.21 0.02 1 436 43 ALA CA C 56.05 0.10 1 437 43 ALA HA H 4.04 0.02 1 438 43 ALA HB H 1.44 0.02 1 439 43 ALA CB C 19.35 0.10 1 440 43 ALA C C 178.93 0.10 1 441 44 LEU N N 110.09 0.10 1 442 44 LEU H H 8.51 0.02 1 443 44 LEU CA C 56.45 0.10 1 444 44 LEU HA H 4.00 0.02 1 445 44 LEU CB C 42.85 0.10 1 446 44 LEU HB2 H 1.67 0.02 1 447 44 LEU HB3 H 1.45 0.02 1 448 44 LEU CG C 29.65 0.10 1 449 44 LEU HG H 1.74 0.02 1 450 44 LEU HD1 H 0.74 0.02 1 451 44 LEU HD2 H 0.68 0.02 1 452 44 LEU CD1 C 26.35 0.10 1 453 44 LEU CD2 C 23.25 0.10 1 454 44 LEU C C 176.43 0.10 1 455 45 ASN N N 114.69 0.10 1 456 45 ASN H H 7.26 0.02 1 457 45 ASN CA C 53.15 0.10 1 458 45 ASN HA H 5.02 0.02 1 459 45 ASN CB C 41.35 0.10 1 460 45 ASN HB2 H 2.58 0.02 1 461 45 ASN HB3 H 3.18 0.02 1 462 45 ASN ND2 N 117.40 0.10 1 463 45 ASN HD21 H 8.49 0.02 1 464 45 ASN HD22 H 6.88 0.02 1 465 45 ASN C C 171.03 0.10 1 466 46 ALA N N 120.19 0.10 1 467 46 ALA H H 7.71 0.02 1 468 46 ALA CA C 50.35 0.10 1 469 46 ALA HA H 5.92 0.02 1 470 46 ALA HB H 1.24 0.02 1 471 46 ALA CB C 24.35 0.10 1 472 46 ALA C C 175.73 0.10 1 473 47 TRP N N 113.59 0.10 1 474 47 TRP H H 8.13 0.02 1 475 47 TRP CA C 53.95 0.10 1 476 47 TRP HA H 5.36 0.02 1 477 47 TRP CB C 31.85 0.10 1 478 47 TRP HB2 H 3.61 0.02 1 479 47 TRP HB3 H 2.66 0.02 1 480 47 TRP NE1 N 126.60 0.10 1 481 47 TRP HD1 H 6.74 0.02 1 482 47 TRP HE3 H 7.22 0.02 1 483 47 TRP HE1 H 9.01 0.02 1 484 47 TRP HZ3 H 6.56 0.02 1 485 47 TRP HZ2 H 6.95 0.02 1 486 47 TRP HH2 H 6.49 0.02 1 487 47 TRP C C 174.63 0.10 1 488 48 LYS N N 122.39 0.10 1 489 48 LYS H H 9.24 0.02 1 490 48 LYS CA C 56.45 0.10 1 491 48 LYS HA H 4.21 0.02 1 492 48 LYS CB C 34.25 0.10 1 493 48 LYS HB2 H -0.04 0.02 1 494 48 LYS HB3 H 1.28 0.02 1 495 48 LYS CG C 25.15 0.10 1 496 48 LYS HG2 H 0.76 0.02 2 497 48 LYS HG3 H 0.56 0.02 2 498 48 LYS CD C 28.65 0.10 1 499 48 LYS HD2 H 1.29 0.02 1 500 48 LYS HD3 H 1.29 0.02 1 501 48 LYS CE C 41.65 0.10 1 502 48 LYS HE2 H 2.86 0.02 2 503 48 LYS HE3 H 2.66 0.02 2 504 48 LYS C C 174.63 0.10 1 505 49 GLU N N 128.29 0.10 1 506 49 GLU H H 8.58 0.02 1 507 49 GLU CA C 54.55 0.10 1 508 49 GLU HA H 4.78 0.02 1 509 49 GLU CB C 32.85 0.10 1 510 49 GLU HB2 H 1.90 0.02 1 511 49 GLU HB3 H 2.29 0.02 1 512 49 GLU CG C 35.65 0.10 1 513 49 GLU HG2 H 2.36 0.02 2 514 49 GLU HG3 H 2.13 0.02 2 515 49 GLU C C 174.33 0.10 1 516 50 GLU N N 125.19 0.10 1 517 50 GLU H H 8.91 0.02 1 518 50 GLU CA C 55.25 0.10 1 519 50 GLU HA H 5.08 0.02 1 520 50 GLU CB C 33.55 0.10 1 521 50 GLU HB2 H 1.94 0.02 2 522 50 GLU HB3 H 1.79 0.02 2 523 50 GLU CG C 35.85 0.10 1 524 50 GLU HG2 H 2.11 0.02 1 525 50 GLU HG3 H 2.11 0.02 1 526 50 GLU C C 174.83 0.10 1 527 51 SER N N 118.59 0.10 1 528 51 SER H H 8.54 0.02 1 529 51 SER CA C 57.15 0.10 1 530 51 SER HA H 4.60 0.02 1 531 51 SER CB C 64.35 0.10 1 532 51 SER HB2 H 3.78 0.02 1 533 51 SER HB3 H 3.84 0.02 1 534 51 SER C C 174.33 0.10 1 535 52 ASP N N 123.69 0.10 1 536 52 ASP H H 8.98 0.02 1 537 52 ASP CA C 57.05 0.10 1 538 52 ASP HA H 4.19 0.02 1 539 52 ASP CB C 39.85 0.10 1 540 52 ASP HB2 H 2.70 0.02 1 541 52 ASP HB3 H 2.77 0.02 1 542 52 ASP C C 175.63 0.10 1 543 53 ASN N N 116.19 0.10 1 544 53 ASN H H 8.41 0.02 1 545 53 ASN CA C 53.75 0.10 1 546 53 ASN HA H 4.65 0.02 1 547 53 ASN CB C 38.85 0.10 1 548 53 ASN HB2 H 2.96 0.02 2 549 53 ASN HB3 H 2.83 0.02 2 550 53 ASN ND2 N 113.00 0.10 1 551 53 ASN HD21 H 7.48 0.02 1 552 53 ASN HD22 H 6.87 0.02 1 553 53 ASN C C 173.53 0.10 1 554 54 ALA N N 121.89 0.10 1 555 54 ALA H H 7.99 0.02 1 556 54 ALA CA C 51.55 0.10 1 557 54 ALA HA H 5.02 0.02 1 558 54 ALA HB H 1.31 0.02 1 559 54 ALA CB C 21.05 0.10 1 560 54 ALA C C 176.03 0.10 1 561 55 VAL N N 121.29 0.10 1 562 55 VAL H H 8.59 0.02 1 563 55 VAL CA C 61.05 0.10 1 564 55 VAL HA H 4.42 0.02 1 565 55 VAL CB C 35.05 0.10 1 566 55 VAL HB H 1.58 0.02 1 567 55 VAL HG1 H 0.51 0.02 1 568 55 VAL HG2 H 0.81 0.02 1 569 55 VAL CG1 C 21.75 0.10 1 570 55 VAL CG2 C 22.45 0.10 1 571 55 VAL C C 173.63 0.10 1 572 56 CYS N N 127.79 0.10 1 573 56 CYS H H 9.00 0.02 1 574 56 CYS CA C 55.95 0.10 1 575 56 CYS HA H 5.20 0.02 1 576 56 CYS CB C 28.35 0.10 1 577 56 CYS HB2 H 2.52 0.02 1 578 56 CYS HB3 H 2.57 0.02 1 579 56 CYS C C 174.73 0.10 1 580 57 LEU N N 127.79 0.10 1 581 57 LEU H H 8.94 0.02 1 582 57 LEU CA C 52.75 0.10 1 583 57 LEU HA H 4.73 0.02 1 584 57 LEU CB C 42.35 0.10 1 585 57 LEU HB2 H 1.63 0.02 1 586 57 LEU HB3 H 0.90 0.02 1 587 57 LEU CG C 28.15 0.10 1 588 57 LEU HG H 1.36 0.02 1 589 57 LEU HD1 H 0.71 0.02 1 590 57 LEU HD2 H 0.09 0.02 1 591 57 LEU CD1 C 26.45 0.10 1 592 57 LEU CD2 C 22.85 0.10 1 593 57 LEU C C 174.43 0.10 1 594 58 HIS N N 123.49 0.10 1 595 58 HIS H H 8.98 0.02 1 596 58 HIS CA C 53.65 0.10 1 597 58 HIS HA H 4.27 0.02 1 598 58 HIS CB C 26.65 0.10 1 599 58 HIS HB2 H 1.04 0.02 1 600 58 HIS HB3 H 1.04 0.02 1 601 58 HIS HD2 H 6.17 0.02 1 602 58 HIS HE1 H 8.23 0.02 1 603 58 HIS C C 172.23 0.10 1 604 59 LEU N N 124.09 0.10 1 605 59 LEU H H 8.80 0.02 1 606 59 LEU CA C 53.85 0.10 1 607 59 LEU HA H 4.60 0.02 1 608 59 LEU CB C 46.95 0.10 1 609 59 LEU HB2 H 1.55 0.02 1 610 59 LEU HB3 H 0.80 0.02 1 611 59 LEU HG H 1.83 0.02 1 612 59 LEU HD1 H 0.94 0.02 1 613 59 LEU HD2 H 0.61 0.02 1 614 59 LEU CD1 C 26.75 0.10 1 615 59 LEU CD2 C 25.55 0.10 1 616 59 LEU C C 176.33 0.10 1 617 60 ARG N N 122.99 0.10 1 618 60 ARG H H 8.22 0.02 1 619 60 ARG CA C 55.15 0.10 1 620 60 ARG HA H 4.51 0.02 1 621 60 ARG CB C 29.95 0.10 1 622 60 ARG HB2 H 1.99 0.02 1 623 60 ARG HB3 H 2.32 0.02 1 624 60 ARG HG2 H 2.27 0.02 2 625 60 ARG HG3 H 2.01 0.02 2 626 60 ARG CD C 42.55 0.10 1 627 60 ARG HD2 H 3.73 0.02 2 628 60 ARG HD3 H 3.34 0.02 2 629 60 ARG HE H 9.02 0.02 1 630 60 ARG C C 179.23 0.10 1 631 61 SER N N 120.19 0.10 1 632 61 SER H H 10.25 0.02 1 633 61 SER CA C 62.15 0.10 1 634 61 SER HA H 3.91 0.02 1 635 61 SER CB C 63.35 0.10 1 636 61 SER HB2 H 3.94 0.02 1 637 61 SER HB3 H 3.85 0.02 1 638 61 SER C C 177.43 0.10 1 639 62 SER N N 117.29 0.10 1 640 62 SER H H 8.01 0.02 1 641 62 SER CA C 59.85 0.10 1 642 62 SER HA H 4.27 0.02 1 643 62 SER CB C 62.15 0.10 1 644 62 SER HB2 H 3.97 0.02 2 645 62 SER HB3 H 4.00 0.02 2 646 62 SER C C 175.53 0.10 1 647 63 GLN N N 117.29 0.10 1 648 63 GLN H H 7.68 0.02 1 649 63 GLN CA C 53.55 0.10 1 650 63 GLN HA H 4.72 0.02 1 651 63 GLN CB C 28.05 0.10 1 652 63 GLN HB2 H 2.45 0.02 1 653 63 GLN HB3 H 1.67 0.02 1 654 63 GLN CG C 33.05 0.10 1 655 63 GLN HG2 H 2.24 0.02 2 656 63 GLN HG3 H 2.13 0.02 2 657 63 GLN NE2 N 110.20 0.10 1 658 63 GLN HE21 H 6.99 0.02 2 659 63 GLN HE22 H 6.43 0.02 2 660 63 GLN C C 176.93 0.10 1 661 64 ARG N N 119.09 0.10 1 662 64 ARG H H 7.58 0.02 1 663 64 ARG CA C 59.75 0.10 1 664 64 ARG HA H 3.92 0.02 1 665 64 ARG CB C 30.85 0.10 1 666 64 ARG HB2 H 2.25 0.02 1 667 64 ARG HB3 H 1.79 0.02 1 668 64 ARG HG2 H 1.74 0.02 2 669 64 ARG HG3 H 1.66 0.02 2 670 64 ARG HD2 H 3.27 0.02 2 671 64 ARG HD3 H 3.21 0.02 2 672 64 ARG HE H 8.41 0.02 1 673 65 HIS H H 6.94 0.02 1 674 65 HIS CA C 58.05 0.10 1 675 65 HIS HA H 4.45 0.02 1 676 65 HIS CB C 29.25 0.10 1 677 65 HIS HB2 H 3.16 0.02 2 678 65 HIS HB3 H 2.99 0.02 2 679 65 HIS C C 176.13 0.10 1 680 66 LEU N N 118.89 0.10 1 681 66 LEU H H 7.42 0.02 1 682 66 LEU CA C 54.15 0.10 1 683 66 LEU HA H 4.14 0.02 1 684 66 LEU CB C 43.05 0.10 1 685 66 LEU HB2 H 1.51 0.02 1 686 66 LEU HB3 H 1.36 0.02 1 687 66 LEU HG H 0.85 0.02 1 688 66 LEU HD1 H 0.70 0.02 1 689 66 LEU HD2 H 0.51 0.02 1 690 66 LEU C C 176.23 0.10 1 691 67 ASN N N 115.19 0.10 1 692 67 ASN H H 7.17 0.02 1 693 67 ASN CA C 52.25 0.10 1 694 67 ASN HA H 4.43 0.02 1 695 67 ASN CB C 37.45 0.10 1 696 67 ASN HB2 H 3.11 0.02 1 697 67 ASN HB3 H 2.13 0.02 1 698 67 ASN ND2 N 107.10 0.10 1 699 67 ASN HD21 H 7.71 0.02 1 700 67 ASN HD22 H 6.23 0.02 1 701 67 ASN C C 173.83 0.10 1 702 68 ASN N N 118.89 0.10 1 703 68 ASN H H 7.26 0.02 1 704 68 ASN CA C 51.15 0.10 1 705 68 ASN HA H 4.80 0.02 1 706 68 ASN CB C 40.85 0.10 1 707 68 ASN HB2 H 3.07 0.02 1 708 68 ASN HB3 H 2.92 0.02 1 709 68 ASN ND2 N 114.80 0.10 1 710 68 ASN HD21 H 7.62 0.02 1 711 68 ASN HD22 H 6.68 0.02 1 712 69 ARG H H 8.91 0.02 1 713 69 ARG CA C 59.25 0.10 1 714 69 ARG HA H 4.70 0.02 1 715 69 ARG CB C 29.75 0.10 1 716 69 ARG HB2 H 1.89 0.02 2 717 69 ARG HB3 H 1.82 0.02 2 718 69 ARG CG C 27.15 0.10 1 719 69 ARG HG2 H 1.55 0.02 1 720 69 ARG HG3 H 1.55 0.02 1 721 69 ARG CD C 42.95 0.10 1 722 69 ARG C C 178.33 0.10 1 723 70 GLY N N 107.09 0.10 1 724 70 GLY H H 8.53 0.02 1 725 70 GLY CA C 47.15 0.10 1 726 70 GLY HA2 H 3.84 0.02 1 727 70 GLY HA3 H 3.84 0.02 1 728 70 GLY C C 176.63 0.10 1 729 71 ALA N N 124.09 0.10 1 730 71 ALA H H 8.13 0.02 1 731 71 ALA CA C 55.05 0.10 1 732 71 ALA HA H 4.13 0.02 1 733 71 ALA HB H 1.57 0.02 1 734 71 ALA CB C 18.75 0.10 1 735 71 ALA C C 178.63 0.10 1 736 72 GLN N N 115.79 0.10 1 737 72 GLN H H 7.93 0.02 1 738 72 GLN CA C 59.95 0.10 1 739 72 GLN HA H 3.68 0.02 1 740 72 GLN CB C 27.75 0.10 1 741 72 GLN HB2 H 2.28 0.02 1 742 72 GLN HB3 H 2.15 0.02 1 743 72 GLN CG C 33.25 0.10 1 744 72 GLN HG2 H 2.51 0.02 1 745 72 GLN HG3 H 2.20 0.02 1 746 72 GLN NE2 N 110.40 0.10 1 747 72 GLN HE21 H 7.64 0.02 1 748 72 GLN HE22 H 6.70 0.02 1 749 72 GLN C C 178.03 0.10 1 750 73 GLN N N 117.09 0.10 1 751 73 GLN H H 8.48 0.02 1 752 73 GLN CA C 59.15 0.10 1 753 73 GLN HA H 4.06 0.02 1 754 73 GLN CB C 28.45 0.10 1 755 73 GLN HB2 H 2.24 0.02 2 756 73 GLN HB3 H 2.14 0.02 2 757 73 GLN CG C 33.85 0.10 1 758 73 GLN HG2 H 2.55 0.02 2 759 73 GLN HG3 H 2.40 0.02 2 760 73 GLN NE2 N 111.70 0.10 1 761 73 GLN HE21 H 7.61 0.02 1 762 73 GLN HE22 H 6.79 0.02 1 763 73 GLN C C 178.83 0.10 1 764 74 LYS N N 118.19 0.10 1 765 74 LYS H H 8.04 0.02 1 766 74 LYS CA C 58.25 0.10 1 767 74 LYS HA H 4.22 0.02 1 768 74 LYS CB C 32.05 0.10 1 769 74 LYS HB2 H 2.08 0.02 1 770 74 LYS HB3 H 1.88 0.02 1 771 74 LYS CG C 25.15 0.10 1 772 74 LYS HG2 H 1.57 0.02 2 773 74 LYS HG3 H 1.51 0.02 2 774 74 LYS CD C 28.05 0.10 1 775 74 LYS HD2 H 1.71 0.02 2 776 74 LYS HD3 H 1.67 0.02 2 777 74 LYS CE C 41.95 0.10 1 778 74 LYS HE2 H 2.97 0.02 1 779 74 LYS HE3 H 2.97 0.02 1 780 74 LYS C C 179.73 0.10 1 781 75 LEU N N 119.29 0.10 1 782 75 LEU H H 8.35 0.02 1 783 75 LEU CA C 58.75 0.10 1 784 75 LEU HA H 3.99 0.02 1 785 75 LEU CB C 42.55 0.10 1 786 75 LEU HB2 H 1.93 0.02 2 787 75 LEU HB3 H 1.27 0.02 2 788 75 LEU CG C 27.95 0.10 1 789 75 LEU HG H 1.61 0.02 1 790 75 LEU HD1 H 0.88 0.02 1 791 75 LEU HD2 H 0.80 0.02 1 792 75 LEU CD1 C 24.95 0.10 1 793 75 LEU CD2 C 25.05 0.10 1 794 75 LEU C C 177.93 0.10 1 795 76 ALA N N 121.29 0.10 1 796 76 ALA H H 8.52 0.02 1 797 76 ALA CA C 56.25 0.10 1 798 76 ALA HA H 3.85 0.02 1 799 76 ALA HB H 1.62 0.02 1 800 76 ALA CB C 18.35 0.10 1 801 76 ALA C C 181.03 0.10 1 802 77 GLU N N 119.99 0.10 1 803 77 GLU H H 8.41 0.02 1 804 77 GLU CA C 59.65 0.10 1 805 77 GLU HA H 4.07 0.02 1 806 77 GLU CB C 30.15 0.10 1 807 77 GLU HB2 H 2.24 0.02 1 808 77 GLU HB3 H 2.17 0.02 1 809 77 GLU CG C 32.75 0.10 1 810 77 GLU HG2 H 2.48 0.02 1 811 77 GLU HG3 H 2.48 0.02 1 812 77 GLU C C 179.13 0.10 1 813 78 ALA N N 121.89 0.10 1 814 78 ALA H H 8.29 0.02 1 815 78 ALA CA C 55.35 0.10 1 816 78 ALA HA H 4.26 0.02 1 817 78 ALA HB H 1.63 0.02 1 818 78 ALA CB C 19.55 0.10 1 819 78 ALA C C 180.93 0.10 1 820 79 LEU N N 117.59 0.10 1 821 79 LEU H H 8.79 0.02 1 822 79 LEU CA C 58.05 0.10 1 823 79 LEU HA H 4.11 0.02 1 824 79 LEU CB C 42.05 0.10 1 825 79 LEU HB2 H 1.94 0.02 1 826 79 LEU HB3 H 1.44 0.02 1 827 79 LEU CG C 27.75 0.10 1 828 79 LEU HG H 1.08 0.02 1 829 79 LEU HD1 H 0.90 0.02 1 830 79 LEU HD2 H 0.83 0.02 1 831 79 LEU CD1 C 25.95 0.10 1 832 79 LEU CD2 C 23.55 0.10 1 833 79 LEU C C 179.63 0.10 1 834 80 SER N N 116.69 0.10 1 835 80 SER H H 8.35 0.02 1 836 80 SER CA C 61.95 0.10 1 837 80 SER HA H 4.76 0.02 1 838 80 SER CB C 63.25 0.10 1 839 80 SER HB2 H 4.21 0.02 1 840 80 SER HB3 H 3.88 0.02 1 841 80 SER HG H 5.06 0.02 1 842 80 SER C C 176.93 0.10 1 843 81 MET N N 122.09 0.10 1 844 81 MET H H 8.09 0.02 1 845 81 MET CA C 58.35 0.10 1 846 81 MET HA H 4.14 0.02 1 847 81 MET CB C 32.15 0.10 1 848 81 MET HB2 H 2.22 0.02 1 849 81 MET HB3 H 2.22 0.02 1 850 81 MET CG C 31.95 0.10 1 851 81 MET HG2 H 2.72 0.02 2 852 81 MET HG3 H 2.58 0.02 2 853 81 MET C C 178.43 0.10 1 854 82 LEU N N 119.09 0.10 1 855 82 LEU H H 7.64 0.02 1 856 82 LEU CA C 57.95 0.10 1 857 82 LEU HA H 4.13 0.02 1 858 82 LEU CB C 42.65 0.10 1 859 82 LEU HB2 H 1.67 0.02 1 860 82 LEU HB3 H 1.84 0.02 1 861 82 LEU CG C 26.85 0.10 1 862 82 LEU HG H 1.65 0.02 1 863 82 LEU HD1 H 0.92 0.02 1 864 82 LEU HD2 H 0.75 0.02 1 865 82 LEU CD1 C 25.25 0.10 1 866 82 LEU CD2 C 24.05 0.10 1 867 82 LEU C C 178.83 0.10 1 868 83 LYS N N 115.79 0.10 1 869 83 LYS H H 8.14 0.02 1 870 83 LYS CA C 57.75 0.10 1 871 83 LYS HA H 4.10 0.02 1 872 83 LYS CB C 33.25 0.10 1 873 83 LYS HB2 H 1.90 0.02 2 874 83 LYS HB3 H 1.99 0.02 2 875 83 LYS CG C 24.95 0.10 1 876 83 LYS HG2 H 1.66 0.02 1 877 83 LYS HG3 H 1.66 0.02 1 878 83 LYS CD C 28.85 0.10 1 879 83 LYS HD2 H 1.84 0.02 1 880 83 LYS HD3 H 1.84 0.02 1 881 83 LYS CE C 41.65 0.10 1 882 83 LYS HE2 H 3.20 0.02 1 883 83 LYS HE3 H 3.20 0.02 1 884 83 LYS C C 177.93 0.10 1 885 84 GLY N N 105.79 0.10 1 886 84 GLY H H 8.13 0.02 1 887 84 GLY CA C 45.45 0.10 1 888 84 GLY HA2 H 3.74 0.02 1 889 84 GLY HA3 H 4.20 0.02 1 890 84 GLY C C 173.53 0.10 1 891 85 SER N N 112.29 0.10 1 892 85 SER H H 7.67 0.02 1 893 85 SER CA C 57.05 0.10 1 894 85 SER HA H 4.50 0.02 1 895 85 SER CB C 64.85 0.10 1 896 85 SER HB2 H 3.73 0.02 1 897 85 SER HB3 H 3.73 0.02 1 898 85 SER C C 172.43 0.10 1 899 86 THR N N 114.69 0.10 1 900 86 THR H H 8.11 0.02 1 901 86 THR CA C 64.55 0.10 1 902 86 THR HA H 3.93 0.02 1 903 86 THR CB C 69.25 0.10 1 904 86 THR HB H 3.96 0.02 1 905 86 THR HG2 H 1.14 0.02 1 906 86 THR CG2 C 22.15 0.10 1 907 86 THR C C 174.93 0.10 1 908 87 VAL N N 126.49 0.10 1 909 87 VAL H H 8.47 0.02 1 910 87 VAL CA C 60.65 0.10 1 911 87 VAL HA H 4.40 0.02 1 912 87 VAL CB C 34.35 0.10 1 913 87 VAL HB H 1.88 0.02 1 914 87 VAL HG1 H 0.76 0.02 1 915 87 VAL HG2 H 0.83 0.02 1 916 87 VAL CG1 C 21.65 0.10 1 917 87 VAL CG2 C 21.25 0.10 1 918 87 VAL C C 174.93 0.10 1 919 88 GLU N N 125.19 0.10 1 920 88 GLU H H 8.24 0.02 1 921 88 GLU CA C 55.25 0.10 1 922 88 GLU HA H 4.42 0.02 1 923 88 GLU CB C 30.35 0.10 1 924 88 GLU HB2 H 1.84 0.02 1 925 88 GLU HB3 H 1.94 0.02 1 926 88 GLU CG C 35.75 0.10 1 927 88 GLU HG2 H 2.17 0.02 2 928 88 GLU HG3 H 2.10 0.02 2 929 88 GLU C C 174.73 0.10 1 930 89 LEU N N 128.49 0.10 1 931 89 LEU H H 8.64 0.02 1 932 89 LEU CA C 53.85 0.10 1 933 89 LEU HA H 5.46 0.02 1 934 89 LEU CB C 46.05 0.10 1 935 89 LEU HB2 H 1.07 0.02 1 936 89 LEU HB3 H 1.81 0.02 1 937 89 LEU HG H 1.35 0.02 1 938 89 LEU HD1 H 0.69 0.02 1 939 89 LEU HD2 H 0.83 0.02 1 940 89 LEU CD1 C 25.35 0.10 1 941 89 LEU CD2 C 27.25 0.10 1 942 89 LEU C C 176.03 0.10 1 943 90 THR N N 119.29 0.10 1 944 90 THR H H 8.69 0.02 1 945 90 THR CA C 60.55 0.10 1 946 90 THR HA H 4.50 0.02 1 947 90 THR CB C 72.25 0.10 1 948 90 THR HB H 3.88 0.02 1 949 90 THR HG2 H 1.08 0.02 1 950 90 THR CG2 C 21.95 0.10 1 951 90 THR C C 172.53 0.10 1 952 91 ILE N N 121.69 0.10 1 953 91 ILE H H 8.51 0.02 1 954 91 ILE CA C 60.65 0.10 1 955 91 ILE HA H 4.81 0.02 1 956 91 ILE CB C 39.65 0.10 1 957 91 ILE HB H 1.62 0.02 1 958 91 ILE HG2 H 0.53 0.02 1 959 91 ILE CG2 C 18.05 0.10 1 960 91 ILE HG12 H 1.38 0.02 1 961 91 ILE HG13 H 1.38 0.02 1 962 91 ILE HD1 H 0.68 0.02 1 963 91 ILE CD1 C 12.95 0.10 1 964 91 ILE C C 175.43 0.10 1 965 92 VAL N N 122.99 0.10 1 966 92 VAL H H 8.78 0.02 1 967 92 VAL CA C 58.35 0.10 1 968 92 VAL HA H 4.43 0.02 1 969 92 VAL CB C 34.65 0.10 1 970 92 VAL HB H 1.69 0.02 1 971 92 VAL HG1 H 0.46 0.02 1 972 92 VAL HG2 H 0.21 0.02 1 973 92 VAL CG1 C 20.65 0.10 1 974 92 VAL CG2 C 18.75 0.10 1 975 92 VAL C C 173.63 0.10 1 976 93 GLU N N 124.09 0.10 1 977 93 GLU H H 8.40 0.02 1 978 93 GLU CA C 56.25 0.10 1 979 93 GLU HA H 4.83 0.02 1 980 93 GLU CB C 30.55 0.10 1 981 93 GLU HB2 H 1.87 0.02 2 982 93 GLU HB3 H 1.85 0.02 2 983 93 GLU CG C 37.35 0.10 1 984 93 GLU HG2 H 2.03 0.02 2 985 93 GLU HG3 H 1.94 0.02 2 986 93 GLU C C 177.03 0.10 1 987 94 ASP N N 125.19 0.10 1 988 94 ASP H H 8.91 0.02 1 989 94 ASP CA C 54.55 0.10 1 990 94 ASP HA H 4.64 0.02 1 991 94 ASP CB C 43.15 0.10 1 992 94 ASP HB2 H 2.56 0.02 2 993 94 ASP HB3 H 2.49 0.02 2 994 94 ASP C C 174.73 0.10 1 995 95 ASP N N 125.19 0.10 1 996 95 ASP H H 8.92 0.02 1 997 95 ASP CA C 53.15 0.10 1 998 95 ASP HA H 5.26 0.02 1 999 95 ASP CB C 40.55 0.10 1 1000 95 ASP HB2 H 3.09 0.02 2 1001 95 ASP HB3 H 2.48 0.02 2 1002 95 ASP C C 176.83 0.10 1 1003 96 ASN N N 121.29 0.10 1 1004 96 ASN H H 8.63 0.02 1 1005 96 ASN CA C 51.85 0.10 1 1006 96 ASN HA H 4.76 0.02 1 1007 96 ASN CB C 39.25 0.10 1 1008 96 ASN HB2 H 3.36 0.02 2 1009 96 ASN HB3 H 3.20 0.02 2 1010 96 ASN ND2 N 111.30 0.10 1 1011 96 ASN HD21 H 8.04 0.02 2 1012 96 ASN HD22 H 6.99 0.02 2 1013 97 PRO CD C 50.85 0.10 1 1014 97 PRO CA C 63.65 0.10 1 1015 97 PRO HA H 4.41 0.02 1 1016 97 PRO CB C 32.05 0.10 1 1017 97 PRO HB2 H 2.17 0.02 2 1018 97 PRO HB3 H 2.10 0.02 2 1019 97 PRO CG C 26.05 0.10 1 1020 97 PRO HG2 H 1.79 0.02 1 1021 97 PRO HG3 H 1.79 0.02 1 1022 97 PRO HD2 H 3.87 0.02 1 1023 97 PRO HD3 H 3.87 0.02 1 1024 97 PRO C C 176.93 0.10 1 1025 98 ALA N N 121.89 0.10 1 1026 98 ALA H H 7.90 0.02 1 1027 98 ALA CA C 54.55 0.10 1 1028 98 ALA HA H 3.81 0.02 1 1029 98 ALA HB H 1.25 0.02 1 1030 98 ALA CB C 18.95 0.10 1 1031 98 ALA C C 176.63 0.10 1 1032 99 VAL N N 115.59 0.10 1 1033 99 VAL H H 6.53 0.02 1 1034 99 VAL CA C 60.35 0.10 1 1035 99 VAL HA H 3.64 0.02 1 1036 99 VAL CB C 32.65 0.10 1 1037 99 VAL HB H -0.34 0.02 1 1038 99 VAL HG1 H 0.19 0.02 1 1039 99 VAL HG2 H -0.33 0.02 1 1040 99 VAL CG1 C 21.75 0.10 1 1041 99 VAL CG2 C 19.45 0.10 1 1042 99 VAL C C 173.93 0.10 1 1043 100 ARG N N 120.79 0.10 1 1044 100 ARG H H 7.85 0.02 1 1045 100 ARG CA C 55.45 0.10 1 1046 100 ARG HA H 4.60 0.02 1 1047 100 ARG CB C 30.85 0.10 1 1048 100 ARG HB2 H 0.81 0.02 1 1049 100 ARG HB3 H 1.16 0.02 1 1050 100 ARG CG C 27.25 0.10 1 1051 100 ARG HG2 H 1.17 0.02 1 1052 100 ARG HG3 H 1.17 0.02 1 1053 100 ARG CD C 42.55 0.10 1 1054 100 ARG C C 178.33 0.10 1 1055 101 THR N N 114.29 0.10 1 1056 101 THR H H 8.45 0.02 1 1057 101 THR CA C 60.65 0.10 1 1058 101 THR HA H 4.72 0.02 1 1059 101 THR CB C 68.05 0.10 1 1060 101 THR HB H 4.81 0.02 1 1061 101 THR HG2 H 1.35 0.02 1 1062 101 THR HG1 H 6.21 0.02 1 1063 102 PRO CD C 51.25 0.10 1 1064 102 PRO CA C 67.45 0.10 1 1065 102 PRO HA H 4.41 0.02 1 1066 102 PRO CB C 33.15 0.10 1 1067 102 PRO HB2 H 2.14 0.02 1 1068 102 PRO HB3 H 2.21 0.02 1 1069 102 PRO CG C 28.55 0.10 1 1070 102 PRO HG2 H 1.97 0.02 1 1071 102 PRO HG3 H 1.89 0.02 1 1072 102 PRO HD2 H 4.25 0.02 1 1073 102 PRO HD3 H 4.25 0.02 1 1074 102 PRO C C 178.93 0.10 1 1075 103 LEU N N 114.49 0.10 1 1076 103 LEU H H 8.21 0.02 1 1077 103 LEU CA C 58.75 0.10 1 1078 103 LEU HA H 4.00 0.02 1 1079 103 LEU CB C 41.05 0.10 1 1080 103 LEU HB2 H 1.55 0.02 1 1081 103 LEU HB3 H 1.73 0.02 1 1082 103 LEU CG C 27.05 0.10 1 1083 103 LEU HG H 1.71 0.02 1 1084 103 LEU HD1 H 0.88 0.02 1 1085 103 LEU HD2 H 0.86 0.02 1 1086 103 LEU CD1 C 25.35 0.10 1 1087 103 LEU CD2 C 23.25 0.10 1 1088 103 LEU C C 180.73 0.10 1 1089 104 GLU N N 120.59 0.10 1 1090 104 GLU H H 8.00 0.02 1 1091 104 GLU CA C 58.65 0.10 1 1092 104 GLU HA H 4.04 0.02 1 1093 104 GLU CB C 28.25 0.10 1 1094 104 GLU HB2 H 2.27 0.02 1 1095 104 GLU HB3 H 1.74 0.02 1 1096 104 GLU CG C 36.55 0.10 1 1097 104 GLU HG2 H 2.47 0.02 2 1098 104 GLU HG3 H 2.11 0.02 2 1099 104 GLU C C 181.33 0.10 1 1100 105 TRP N N 122.09 0.10 1 1101 105 TRP H H 9.00 0.02 1 1102 105 TRP CA C 61.95 0.10 1 1103 105 TRP HA H 4.34 0.02 1 1104 105 TRP CB C 29.65 0.10 1 1105 105 TRP HB2 H 3.66 0.02 1 1106 105 TRP HB3 H 3.09 0.02 1 1107 105 TRP NE1 N 129.20 0.10 1 1108 105 TRP HD1 H 6.80 0.02 1 1109 105 TRP HE3 H 7.59 0.02 1 1110 105 TRP HE1 H 9.96 0.02 1 1111 105 TRP HZ3 H 7.08 0.02 1 1112 105 TRP HZ2 H 7.68 0.02 1 1113 105 TRP HH2 H 7.30 0.02 1 1114 105 TRP C C 179.63 0.10 1 1115 106 ARG N N 116.19 0.10 1 1116 106 ARG H H 7.92 0.02 1 1117 106 ARG CA C 60.95 0.10 1 1118 106 ARG HA H 3.89 0.02 1 1119 106 ARG CB C 30.45 0.10 1 1120 106 ARG HB2 H 2.15 0.02 1 1121 106 ARG HB3 H 1.77 0.02 1 1122 106 ARG CG C 27.25 0.10 1 1123 106 ARG HG2 H 2.06 0.02 1 1124 106 ARG HG3 H 2.06 0.02 1 1125 106 ARG CD C 44.45 0.10 1 1126 106 ARG HD2 H 3.29 0.02 2 1127 106 ARG HD3 H 3.02 0.02 2 1128 106 ARG HE H 7.13 0.02 1 1129 106 ARG C C 177.73 0.10 1 1130 107 GLN N N 115.79 0.10 1 1131 107 GLN H H 7.48 0.02 1 1132 107 GLN CA C 58.35 0.10 1 1133 107 GLN HA H 4.08 0.02 1 1134 107 GLN CB C 28.05 0.10 1 1135 107 GLN HB2 H 2.23 0.02 2 1136 107 GLN HB3 H 2.04 0.02 2 1137 107 GLN CG C 36.55 0.10 1 1138 107 GLN HG2 H 2.49 0.02 2 1139 107 GLN HG3 H 2.44 0.02 2 1140 107 GLN NE2 N 112.10 0.10 1 1141 107 GLN HE21 H 8.04 0.02 2 1142 107 GLN HE22 H 6.82 0.02 2 1143 107 GLN C C 177.53 0.10 1 1144 108 ALA N N 121.89 0.10 1 1145 108 ALA H H 8.30 0.02 1 1146 108 ALA CA C 55.05 0.10 1 1147 108 ALA HA H 4.14 0.02 1 1148 108 ALA HB H 1.34 0.02 1 1149 108 ALA CB C 17.65 0.10 1 1150 108 ALA C C 181.33 0.10 1 1151 109 ILE N N 119.49 0.10 1 1152 109 ILE H H 8.62 0.02 1 1153 109 ILE CA C 65.05 0.10 1 1154 109 ILE HA H 3.73 0.02 1 1155 109 ILE CB C 38.35 0.10 1 1156 109 ILE HB H 1.98 0.02 1 1157 109 ILE HG2 H 0.94 0.02 1 1158 109 ILE CG2 C 21.65 0.10 1 1159 109 ILE HG12 H 1.18 0.02 1 1160 109 ILE HG13 H 1.18 0.02 1 1161 109 ILE HD1 H 0.83 0.02 1 1162 109 ILE CD1 C 18.65 0.10 1 1163 109 ILE C C 178.03 0.10 1 1164 110 TYR N N 121.09 0.10 1 1165 110 TYR H H 8.05 0.02 1 1166 110 TYR CA C 61.35 0.10 1 1167 110 TYR HA H 4.10 0.02 1 1168 110 TYR CB C 37.65 0.10 1 1169 110 TYR HB2 H 3.24 0.02 1 1170 110 TYR HB3 H 3.39 0.02 1 1171 110 TYR HD1 H 7.06 0.02 1 1172 110 TYR HD2 H 7.06 0.02 1 1173 110 TYR HE1 H 6.80 0.02 1 1174 110 TYR HE2 H 6.80 0.02 1 1175 110 TYR C C 177.33 0.10 1 1176 111 GLU N N 116.19 0.10 1 1177 111 GLU H H 8.26 0.02 1 1178 111 GLU CA C 59.65 0.10 1 1179 111 GLU HA H 3.71 0.02 1 1180 111 GLU CB C 29.05 0.10 1 1181 111 GLU HB2 H 2.12 0.02 2 1182 111 GLU HB3 H 2.06 0.02 2 1183 111 GLU CG C 36.85 0.10 1 1184 111 GLU HG2 H 2.66 0.02 2 1185 111 GLU HG3 H 2.32 0.02 2 1186 111 GLU C C 179.73 0.10 1 1187 112 GLU N N 120.19 0.10 1 1188 112 GLU H H 8.04 0.02 1 1189 112 GLU CA C 59.35 0.10 1 1190 112 GLU HA H 4.07 0.02 1 1191 112 GLU CB C 29.85 0.10 1 1192 112 GLU HB2 H 2.13 0.02 2 1193 112 GLU HB3 H 2.07 0.02 2 1194 112 GLU CG C 36.15 0.10 1 1195 112 GLU HG2 H 2.54 0.02 2 1196 112 GLU HG3 H 2.40 0.02 2 1197 112 GLU C C 179.33 0.10 1 1198 113 LYS N N 118.19 0.10 1 1199 113 LYS H H 8.10 0.02 1 1200 113 LYS CA C 58.85 0.10 1 1201 113 LYS HA H 4.05 0.02 1 1202 113 LYS CB C 31.85 0.10 1 1203 113 LYS HB2 H 2.00 0.02 2 1204 113 LYS HB3 H 1.83 0.02 2 1205 113 LYS CG C 24.95 0.10 1 1206 113 LYS HG2 H 1.62 0.02 1 1207 113 LYS HG3 H 1.62 0.02 1 1208 113 LYS CD C 28.55 0.10 1 1209 113 LYS CE C 41.95 0.10 1 1210 113 LYS C C 180.03 0.10 1 1211 114 LEU N N 119.99 0.10 1 1212 114 LEU H H 8.01 0.02 1 1213 114 LEU CA C 57.35 0.10 1 1214 114 LEU HA H 3.92 0.02 1 1215 114 LEU CB C 41.85 0.10 1 1216 114 LEU HB2 H 1.54 0.02 1 1217 114 LEU HB3 H 1.35 0.02 1 1218 114 LEU CG C 26.35 0.10 1 1219 114 LEU HG H 1.26 0.02 1 1220 114 LEU HD1 H 0.55 0.02 2 1221 114 LEU HD2 H 0.64 0.02 2 1222 114 LEU CD1 C 24.95 0.10 1 1223 114 LEU CD2 C 22.75 0.10 1 1224 114 LEU C C 179.23 0.10 1 1225 115 ALA N N 120.39 0.10 1 1226 115 ALA H H 7.75 0.02 1 1227 115 ALA CA C 54.35 0.10 1 1228 115 ALA HA H 4.08 0.02 1 1229 115 ALA HB H 1.45 0.02 1 1230 115 ALA CB C 18.25 0.10 1 1231 115 ALA C C 179.83 0.10 1 1232 116 GLN N N 116.49 0.10 1 1233 116 GLN H H 7.85 0.02 1 1234 116 GLN CA C 57.35 0.10 1 1235 116 GLN HA H 4.12 0.02 1 1236 116 GLN CB C 28.95 0.10 1 1237 116 GLN HB2 H 2.10 0.02 1 1238 116 GLN HB3 H 2.10 0.02 1 1239 116 GLN CG C 33.85 0.10 1 1240 116 GLN HG2 H 2.53 0.02 2 1241 116 GLN HG3 H 2.40 0.02 2 1242 116 GLN NE2 N 111.30 0.10 1 1243 116 GLN HE21 H 7.44 0.02 2 1244 116 GLN HE22 H 6.79 0.02 2 1245 116 GLN C C 177.23 0.10 1 1246 117 ALA N N 121.69 0.10 1 1247 117 ALA H H 7.79 0.02 1 1248 117 ALA CA C 53.45 0.10 1 1249 117 ALA HA H 4.24 0.02 1 1250 117 ALA HB H 1.44 0.02 1 1251 117 ALA CB C 18.55 0.10 1 1252 117 ALA C C 178.53 0.10 1 1253 118 ARG N N 117.79 0.10 1 1254 118 ARG H H 7.89 0.02 1 1255 118 ARG CA C 57.55 0.10 1 1256 118 ARG HA H 4.20 0.02 1 1257 118 ARG CB C 30.65 0.10 1 1258 118 ARG HB2 H 1.87 0.02 2 1259 118 ARG HB3 H 1.85 0.02 2 1260 118 ARG CG C 27.95 0.10 1 1261 118 ARG HG2 H 1.72 0.02 2 1262 118 ARG HG3 H 1.63 0.02 2 1263 118 ARG CD C 43.35 0.10 1 1264 118 ARG HD2 H 3.18 0.02 1 1265 118 ARG HD3 H 3.18 0.02 1 1266 118 ARG C C 177.13 0.10 1 1267 119 GLU N N 118.89 0.10 1 1268 119 GLU H H 8.09 0.02 1 1269 119 GLU CA C 57.25 0.10 1 1270 119 GLU HA H 4.22 0.02 1 1271 119 GLU CB C 30.35 0.10 1 1272 119 GLU HB2 H 2.08 0.02 2 1273 119 GLU HB3 H 1.97 0.02 2 1274 119 GLU CG C 36.15 0.10 1 1275 119 GLU HG2 H 2.32 0.02 2 1276 119 GLU HG3 H 2.25 0.02 2 1277 119 GLU C C 176.93 0.10 1 1278 120 SER N N 114.69 0.10 1 1279 120 SER H H 8.04 0.02 1 1280 120 SER CA C 58.85 0.10 1 1281 120 SER HA H 4.41 0.02 1 1282 120 SER CB C 63.65 0.10 1 1283 120 SER HB2 H 3.87 0.02 1 1284 120 SER HB3 H 3.87 0.02 1 1285 120 SER C C 174.63 0.10 1 1286 121 ILE N N 121.29 0.10 1 1287 121 ILE H H 7.91 0.02 1 1288 121 ILE CA C 61.55 0.10 1 1289 121 ILE HA H 4.15 0.02 1 1290 121 ILE CB C 38.85 0.10 1 1291 121 ILE HB H 1.87 0.02 1 1292 121 ILE HG2 H 1.16 0.02 1 1293 121 ILE CG2 C 17.55 0.10 1 1294 121 ILE CG1 C 27.35 0.10 1 1295 121 ILE HG12 H 1.44 0.02 1 1296 121 ILE HG13 H 1.44 0.02 1 1297 121 ILE HD1 H 0.87 0.02 1 1298 121 ILE CD1 C 13.05 0.10 1 1299 121 ILE C C 176.33 0.10 1 1300 122 ILE N N 123.69 0.10 1 1301 122 ILE H H 8.04 0.02 1 1302 122 ILE CA C 61.25 0.10 1 1303 122 ILE HA H 4.11 0.02 1 1304 122 ILE CB C 38.75 0.10 1 1305 122 ILE HB H 1.86 0.02 1 1306 122 ILE HG2 H 1.17 0.02 1 1307 122 ILE CG2 C 17.55 0.10 1 1308 122 ILE CG1 C 27.25 0.10 1 1309 122 ILE HG12 H 1.45 0.02 1 1310 122 ILE HG13 H 1.45 0.02 1 1311 122 ILE HD1 H 0.87 0.02 1 1312 122 ILE CD1 C 12.75 0.10 1 1313 122 ILE C C 176.03 0.10 1 1314 123 ALA N N 127.19 0.10 1 1315 123 ALA H H 8.24 0.02 1 1316 123 ALA CA C 52.65 0.10 1 1317 123 ALA HA H 4.30 0.02 1 1318 123 ALA HB H 1.36 0.02 1 1319 123 ALA CB C 19.65 0.10 1 1320 123 ALA C C 177.43 0.10 1 1321 124 ASP N N 118.89 0.10 1 1322 124 ASP H H 8.17 0.02 1 1323 124 ASP CA C 54.45 0.10 1 1324 124 ASP HA H 4.52 0.02 1 1325 124 ASP CB C 41.25 0.10 1 1326 124 ASP HB2 H 2.68 0.02 2 1327 124 ASP HB3 H 2.59 0.02 2 1328 124 ASP C C 176.13 0.10 1 1329 125 ASN N N 117.79 0.10 1 1330 125 ASN H H 8.27 0.02 1 1331 125 ASN CA C 53.45 0.10 1 1332 125 ASN HA H 4.67 0.02 1 1333 125 ASN CB C 38.95 0.10 1 1334 125 ASN HB2 H 2.80 0.02 2 1335 125 ASN HB3 H 2.74 0.02 2 1336 125 ASN HD21 H 7.53 0.02 2 1337 125 ASN HD22 H 6.82 0.02 2 1338 125 ASN C C 175.03 0.10 1 1339 126 ASN N N 117.99 0.10 1 1340 126 ASN H H 8.38 0.02 1 1341 126 ASN CA C 53.45 0.10 1 1342 126 ASN HA H 4.65 0.02 1 1343 126 ASN CB C 39.05 0.10 1 1344 126 ASN HB2 H 2.81 0.02 2 1345 126 ASN HB3 H 2.73 0.02 2 1346 126 ASN HD21 H 7.59 0.02 2 1347 126 ASN HD22 H 6.83 0.02 2 1348 126 ASN C C 174.93 0.10 1 1349 127 ILE N N 119.99 0.10 1 1350 127 ILE H H 7.93 0.02 1 1351 127 ILE CA C 61.45 0.10 1 1352 127 ILE CB C 38.95 0.10 1 1353 127 ILE HB H 1.87 0.02 1 1354 127 ILE HG2 H 1.14 0.02 1 1355 127 ILE CG2 C 17.45 0.10 1 1356 127 ILE CG1 C 27.15 0.10 1 1357 127 ILE HG12 H 1.44 0.02 1 1358 127 ILE HG13 H 1.44 0.02 1 1359 127 ILE HD1 H 0.88 0.02 1 1360 127 ILE CD1 C 12.85 0.10 1 1361 127 ILE C C 175.33 0.10 1 1362 128 GLN N N 128.29 0.10 1 1363 128 GLN H H 7.92 0.02 1 1364 128 GLN CA C 57.35 0.10 1 1365 128 GLN HA H 4.14 0.02 1 1366 128 GLN CB C 30.85 0.10 1 1367 128 GLN HB2 H 2.06 0.02 2 1368 128 GLN HB3 H 1.90 0.02 2 1369 128 GLN HG2 H 2.26 0.02 1 1370 128 GLN HG3 H 2.26 0.02 1 1371 128 GLN HE21 H 7.45 0.02 2 1372 128 GLN HE22 H 6.74 0.02 2 stop_ save_