data_6324 #Corrected using PDB structure: 1X9AB # #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 # 33 P HA 4.46 5.32 # 35 E HA 4.60 3.89 # 44 A HA 3.76 4.69 # 62 L HA 4.42 3.36 # 85 S HA 3.89 4.75 # 96 I HA 3.32 4.04 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #103 E CB 30.18 36.82 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 30 T N 107.23 120.89 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.09 0.62 0.54 N/A 0.50 0.19 # #bmr6324.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6324.str file): #HA CA CB CO N HN #N/A +0.58 +0.58 N/A +0.50 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.19 +/-0.20 N/A +/-0.40 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.737 0.962 0.991 N/A 0.827 0.664 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.171 0.891 0.902 N/A 1.816 0.338 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the hypothetical protein Tm0979 from Thermotoga maritima ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gaspar J. A. . 2 Liu C. . . 3 Vassall K. A. . 4 Stathopulos P. B. . 5 Meglei G. . . 6 Stephen R. . . 7 Pineda-Lucena A. . . 8 Wu B. . . 9 Yee A. . . 10 Arrowsmith C. H. . 11 Meiering E. M. . stop_ _BMRB_accession_number 6324 _BMRB_flat_file_name bmr6324.str _Entry_type new _Submission_date 2004-09-24 _Accession_date 2004-09-24 _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' 478 '13C chemical shifts' 281 '15N chemical shifts' 87 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A novel member of the YchN-like fold: solution structure of the hypothetical protein Tm0979 from Thermotoga maritima ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15608123 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gaspar J. A. . 2 Liu C. . . 3 Vassall K. A. . 4 Meglei G. . . 5 Stephen R. . . 6 Stathopulos P. B. . 7 Pineda-Lucena A. . . 8 Wu B. . . 9 Yee A. . . 10 Arrowsmith C. H. . 11 Meiering E. M. . stop_ _Journal_abbreviation "Protein Sci." _Journal_volume 14 _Journal_issue 1 _Page_first 216 _Page_last 223 _Year 2005 loop_ _Keyword "structural genomics" "hypothetical protein" "beta-alpha protein" "dimer" stop_ save_ ################################## # Molecular system description # ################################## save_system_TM0979 _Saveframe_category molecular_system _Mol_system_name "hypothetical protein TM0979" _Abbreviation_common "hypothetical protein TM0979" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "VPR protein chain A" $TM0979 "VPR protein chain B" $TM0979 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 "VPR protein chain A" 1 "VPR protein chain B" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1X9A ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_TM0979 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "hypothetical protein TM0979" _Name_variant . _Abbreviation_common "hypothetical protein TM0979" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MALVLVKYGTDHPVEKLKIR SAKAEDKIVLIQNGVFWALE ELETPAKVYAIKDDFLARGY SEEDSKVPLITYSEFIDLLE GEEKFIG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS 6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS 11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL 16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS 21 1 MET 22 2 ALA 23 3 LEU 24 4 VAL 25 5 LEU 26 6 VAL 27 7 LYS 28 8 TYR 29 9 GLY 30 10 THR 31 11 ASP 32 12 HIS 33 13 PRO 34 14 VAL 35 15 GLU 36 16 LYS 37 17 LEU 38 18 LYS 39 19 ILE 40 20 ARG 41 21 SER 42 22 ALA 43 23 LYS 44 24 ALA 45 25 GLU 46 26 ASP 47 27 LYS 48 28 ILE 49 29 VAL 50 30 LEU 51 31 ILE 52 32 GLN 53 33 ASN 54 34 GLY 55 35 VAL 56 36 PHE 57 37 TRP 58 38 ALA 59 39 LEU 60 40 GLU 61 41 GLU 62 42 LEU 63 43 GLU 64 44 THR 65 45 PRO 66 46 ALA 67 47 LYS 68 48 VAL 69 49 TYR 70 50 ALA 71 51 ILE 72 52 LYS 73 53 ASP 74 54 ASP 75 55 PHE 76 56 LEU 77 57 ALA 78 58 ARG 79 59 GLY 80 60 TYR 81 61 SER 82 62 GLU 83 63 GLU 84 64 ASP 85 65 SER 86 66 LYS 87 67 VAL 88 68 PRO 89 69 LEU 90 70 ILE 91 71 THR 92 72 TYR 93 73 SER 94 74 GLU 95 75 PHE 96 76 ILE 97 77 ASP 98 78 LEU 99 79 LEU 100 80 GLU 101 81 GLY 102 82 GLU 103 83 GLU 104 84 LYS 105 85 PHE 106 86 ILE 107 87 GLY stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-08-25 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 1RHX "A Chain A, High-Resolution Nmr Structure OfThe Conserved Hypothetical Protein Tm0979 FromThermotoga Maritima" 122.99 87 100 100 9e-43 PDB 1X9A "A Chain A, Solution Structure Of TheHypothetical Protein Tm0979 From Thermotoga Maritima.Ontario Center For Structural Proteomics TargetTm0979_1_87; Northeast Structural Genomics Target Vt98" 100.00 107 100 100 10e-57 GenBank AAD36058.1 "conserved hypothetical protein[Thermotoga maritima MSB8]" 122.99 87 100 100 9e-43 GenBank AAZ04321.1 "ACR [Thermotoga sp. RQ2]" 122.99 87 98 98 10e-42 PIR H72309 "conserved hypothetical protein - Thermotogamaritima (strain MSB8)" 122.99 87 100 100 9e-43 REF NP_228787.1 "hypothetical protein TM0979[Thermotoga maritima MSB8]" 122.99 87 100 100 9e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM0979 "Thermotoga maritima" 2336 . Bacteria Thermotoga maritima 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 $TM0979 '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 $TM0979 1 mM "[U-15N; U-13C]" "sodium phosphate" 25 mM . NaCl 450 mM . "sodium azide" 0.01 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA loop_ _Task "structure solution" stop_ save_ save_CNS _Saveframe_category software _Name CNS loop_ _Task refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a temperature 300 . K pressure 1 . atm stop_ save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N HSQC 13C CT HSQC HNCO CBCA(CO)NH CBCANH HNHA CC(CO)NH HCCH-TOCSY HCC-TOCSY 3D 15N and 13C TS H-CN-H NOESY-HSQC isotope-filtered 3D 13C HMQC-NOESY in D2O ; 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 0.00 direct internal . . . 1.0 DSS C 13 "methyl protons" ppm 0.00 indirect . . . . 0.251449530 DSS N 15 "methyl protons" ppm 0.00 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 "VPR protein 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 21 MET N N 120.06 0.25 1 2 21 MET H H 8.26 0.02 1 3 21 MET CA C 55.95 0.25 1 4 21 MET HA H 4.29 0.02 1 5 21 MET CB C 33.66 0.25 1 6 21 MET HB3 H 1.97 0.02 2 7 21 MET HB2 H 1.93 0.02 2 8 21 MET CG C 32.17 0.25 1 9 21 MET HG2 H 2.38 0.02 2 10 21 MET HG3 H 2.48 0.02 2 11 22 ALA N N 127.43 0.25 1 12 22 ALA H H 8.59 0.02 1 13 22 ALA CA C 52.11 0.25 1 14 22 ALA HA H 4.45 0.02 1 15 22 ALA HB H 1.27 0.02 1 16 22 ALA CB C 20.15 0.25 1 17 23 LEU N N 121.97 0.25 1 18 23 LEU H H 7.79 0.02 1 19 23 LEU CA C 54.37 0.25 1 20 23 LEU HA H 4.83 0.02 1 21 23 LEU CB C 44.05 0.25 1 22 23 LEU HB2 H 1.29 0.02 2 23 23 LEU HB3 H 1.48 0.02 2 24 23 LEU CG C 27.29 0.25 1 25 23 LEU HG H 1.40 0.02 1 26 23 LEU HD1 H 0.66 0.02 1 27 23 LEU CD1 C 25.59 0.25 1 28 24 VAL N N 127.80 0.25 1 29 24 VAL H H 8.90 0.02 1 30 24 VAL CA C 61.73 0.25 1 31 24 VAL HA H 4.04 0.02 1 32 24 VAL CB C 33.66 0.25 1 33 24 VAL HB H 1.90 0.02 1 34 24 VAL HG1 H 0.64 0.02 2 35 24 VAL HG2 H 0.73 0.02 2 36 24 VAL CG1 C 21.15 0.25 1 37 24 VAL CG2 C 20.53 0.25 1 38 25 LEU N N 127.81 0.25 1 39 25 LEU H H 8.60 0.02 1 40 25 LEU CA C 53.66 0.25 1 41 25 LEU HA H 4.97 0.02 1 42 25 LEU CB C 42.96 0.25 1 43 25 LEU HB2 H 1.01 0.02 2 44 25 LEU HB3 H 1.65 0.02 2 45 25 LEU CG C 27.49 0.25 1 46 25 LEU HG H 1.50 0.02 1 47 25 LEU HD1 H 0.76 0.02 2 48 25 LEU HD2 H 0.74 0.02 2 49 25 LEU CD1 C 26.14 0.25 1 50 25 LEU CD2 C 24.67 0.25 1 51 26 VAL N N 127.49 0.25 1 52 26 VAL H H 8.41 0.02 1 53 26 VAL CA C 61.78 0.25 1 54 26 VAL HA H 4.20 0.02 1 55 26 VAL CB C 34.08 0.25 1 56 26 VAL HB H 1.85 0.02 1 57 26 VAL HG1 H 0.52 0.02 2 58 26 VAL HG2 H 0.96 0.02 2 59 26 VAL CG1 C 20.72 0.25 1 60 26 VAL CG2 C 21.62 0.25 1 61 27 LYS N N 125.95 0.25 1 62 27 LYS H H 8.70 0.02 1 63 27 LYS CA C 55.22 0.25 1 64 27 LYS HA H 5.12 0.02 1 65 27 LYS CB C 35.12 0.25 1 66 27 LYS HB2 H 1.04 0.02 2 67 27 LYS HB3 H 1.30 0.02 2 68 27 LYS CG C 23.91 0.25 1 69 27 LYS HG2 H 0.34 0.02 2 70 27 LYS HG3 H 0.86 0.02 2 71 27 LYS CD C 29.99 0.25 1 72 27 LYS HD2 H 1.29 0.02 1 73 27 LYS CE C 41.81 0.25 1 74 27 LYS HE2 H 2.62 0.02 1 75 28 TYR N N 119.60 0.25 1 76 28 TYR H H 7.54 0.02 1 77 28 TYR CA C 56.07 0.25 1 78 28 TYR HA H 4.80 0.02 1 79 28 TYR CB C 41.53 0.25 1 80 28 TYR HB2 H 2.62 0.02 1 81 28 TYR HD1 H 7.10 0.02 1 82 28 TYR HE1 H 6.84 0.02 1 83 29 GLY N N 107.09 0.25 1 84 29 GLY H H 8.69 0.02 1 85 29 GLY CA C 45.00 0.25 1 86 29 GLY HA2 H 3.81 0.02 2 87 29 GLY HA3 H 4.16 0.02 2 88 30 THR N N 107.23 0.25 1 89 30 THR H H 7.22 0.02 1 90 30 THR CA C 62.84 0.25 1 91 30 THR HA H 3.25 0.02 1 92 30 THR CB C 67.63 0.25 1 93 30 THR HB H 3.62 0.02 1 94 30 THR HG2 H -0.21 0.02 1 95 30 THR CG2 C 20.53 0.25 1 96 31 ASP N N 119.36 0.25 1 97 31 ASP H H 8.43 0.02 1 98 31 ASP CA C 53.43 0.25 1 99 31 ASP HA H 4.44 0.02 1 100 31 ASP CB C 39.43 0.25 1 101 31 ASP HB2 H 2.53 0.02 2 102 31 ASP HB3 H 2.76 0.02 2 103 32 HIS N N 122.02 0.25 1 104 32 HIS H H 8.12 0.02 1 105 32 HIS CA C 54.65 0.25 1 106 32 HIS HA H 4.95 0.02 1 107 32 HIS CB C 30.67 0.25 1 108 32 HIS HB2 H 3.29 0.02 2 109 32 HIS HB3 H 3.38 0.02 2 110 33 PRO CA C 65.32 0.25 1 111 33 PRO HA H 4.36 0.02 1 112 33 PRO CB C 32.45 0.25 1 113 33 PRO HB2 H 1.98 0.02 2 114 33 PRO HB3 H 2.42 0.02 2 115 33 PRO CG C 27.55 0.25 1 116 33 PRO HG2 H 1.96 0.02 1 117 33 PRO CD C 51.31 0.25 1 118 33 PRO HD2 H 3.59 0.02 1 119 34 VAL N N 119.99 0.25 1 120 34 VAL H H 8.39 0.02 1 121 34 VAL CA C 65.38 0.25 1 122 34 VAL HA H 3.84 0.02 1 124 34 VAL HB H 2.20 0.02 1 125 34 VAL HG1 H 0.93 0.02 2 126 34 VAL HG2 H 1.01 0.02 2 127 34 VAL CG1 C 21.44 0.25 1 128 34 VAL CG2 C 22.54 0.25 1 129 35 GLU N N 120.31 0.25 1 130 35 GLU H H 8.11 0.02 1 131 35 GLU CA C 57.78 0.25 1 132 35 GLU HA H 4.51 0.02 1 133 35 GLU CB C 28.97 0.25 1 134 35 GLU HB2 H 1.91 0.02 2 135 35 GLU HB3 H 2.00 0.02 2 136 35 GLU CG C 35.97 0.25 1 137 35 GLU HG2 H 2.62 0.02 2 138 35 GLU HG3 H 2.75 0.02 2 139 36 LYS N N 117.48 0.25 1 140 36 LYS H H 7.06 0.02 1 141 36 LYS CA C 59.52 0.25 1 142 36 LYS HA H 3.18 0.02 1 143 36 LYS CB C 32.69 0.25 1 144 36 LYS HB2 H 1.73 0.02 2 145 36 LYS HB3 H 1.77 0.02 2 146 36 LYS CG C 25.76 0.25 1 147 36 LYS HG2 H 1.21 0.02 2 148 36 LYS HG3 H 1.28 0.02 2 149 36 LYS CD C 29.76 0.25 1 150 36 LYS HD2 H 1.74 0.02 1 151 36 LYS CE C 42.41 0.25 1 152 36 LYS HE2 H 2.97 0.02 1 153 36 LYS HZ H 6.91 0.02 1 154 37 LEU N N 118.92 0.25 1 155 37 LEU H H 7.08 0.02 1 156 37 LEU CA C 57.69 0.25 1 157 37 LEU HA H 3.93 0.02 1 158 37 LEU CB C 41.33 0.25 1 159 37 LEU HB2 H 1.66 0.02 2 160 37 LEU HB3 H 1.72 0.02 2 161 37 LEU CG C 27.46 0.25 1 162 37 LEU HG H 1.57 0.02 1 163 37 LEU HD1 H 0.84 0.02 2 164 37 LEU HD2 H 0.78 0.02 2 165 37 LEU CD1 C 24.75 0.25 1 166 37 LEU CD2 C 24.10 0.25 1 167 38 LYS N N 122.47 0.25 1 168 38 LYS H H 7.76 0.02 1 169 38 LYS CA C 59.52 0.25 1 170 38 LYS HA H 3.69 0.02 1 171 38 LYS CB C 32.56 0.25 1 172 38 LYS HB2 H 1.59 0.02 2 173 38 LYS HB3 H 1.78 0.02 2 174 38 LYS CG C 24.85 0.25 1 175 38 LYS HG2 H 1.20 0.02 2 176 38 LYS HG3 H 1.44 0.02 2 177 38 LYS CD C 30.28 0.25 1 178 38 LYS HD2 H 1.60 0.02 1 179 38 LYS CE C 41.52 0.25 1 180 38 LYS HE2 H 2.72 0.02 1 181 39 ILE N N 118.77 0.25 1 182 39 ILE H H 7.57 0.02 1 183 39 ILE CA C 65.15 0.25 1 184 39 ILE HA H 3.29 0.02 1 185 39 ILE CB C 38.52 0.25 1 186 39 ILE HB H 1.45 0.02 1 187 39 ILE HG2 H 0.57 0.02 1 188 39 ILE CG2 C 17.36 0.25 1 189 39 ILE CG1 C 29.52 0.25 1 190 39 ILE HG12 H 0.40 0.02 2 191 39 ILE HG13 H 1.40 0.02 2 192 39 ILE HD1 H -0.18 0.02 1 193 39 ILE CD1 C 12.52 0.25 1 194 40 ARG N N 118.94 0.25 1 195 40 ARG H H 8.04 0.02 1 196 40 ARG CA C 58.83 0.25 1 197 40 ARG HA H 4.13 0.02 1 198 40 ARG CB C 30.83 0.25 1 199 40 ARG HB2 H 1.83 0.02 1 200 40 ARG CG C 27.84 0.25 1 201 40 ARG HG2 H 1.70 0.02 1 202 40 ARG CD C 43.82 0.25 1 203 40 ARG HD2 H 3.08 0.02 2 204 40 ARG HD3 H 3.14 0.02 2 205 41 SER N N 111.44 0.25 1 206 41 SER H H 7.54 0.02 1 207 41 SER CA C 58.79 0.25 1 208 41 SER HA H 4.36 0.02 1 209 41 SER CB C 64.02 0.25 1 210 41 SER HB2 H 3.85 0.02 1 211 42 ALA N N 125.96 0.25 1 212 42 ALA H H 6.84 0.02 1 213 42 ALA CA C 52.60 0.25 1 214 42 ALA HA H 4.12 0.02 1 215 42 ALA HB H 1.33 0.02 1 216 42 ALA CB C 20.16 0.25 1 217 43 LYS N N 120.30 0.25 1 218 43 LYS H H 8.91 0.02 1 219 43 LYS CA C 54.66 0.25 1 220 43 LYS HA H 4.35 0.02 1 221 43 LYS CB C 34.28 0.25 1 222 43 LYS HB3 H 1.95 0.02 2 223 43 LYS HB2 H 1.57 0.02 2 224 43 LYS CG C 25.07 0.25 1 225 43 LYS HG2 H 1.43 0.02 1 226 43 LYS CD C 28.76 0.25 1 227 43 LYS HD2 H 1.61 0.02 1 228 43 LYS CE C 42.35 0.25 1 229 43 LYS HE2 H 2.94 0.02 1 230 43 LYS HZ H 7.70 0.02 1 231 44 ALA N N 121.80 0.25 1 232 44 ALA H H 8.48 0.02 1 233 44 ALA CA C 54.77 0.25 1 234 44 ALA HA H 3.67 0.02 1 235 44 ALA HB H 1.29 0.02 1 236 44 ALA CB C 18.64 0.25 1 238 45 GLU H H 8.15 0.02 1 239 45 GLU CA C 57.11 0.25 1 240 45 GLU HA H 4.14 0.02 1 241 45 GLU CB C 29.27 0.25 1 242 45 GLU HB2 H 1.91 0.02 2 243 45 GLU HB3 H 2.05 0.02 2 244 45 GLU CG C 36.67 0.25 1 245 45 GLU HG2 H 2.12 0.02 2 246 45 GLU HG3 H 2.21 0.02 2 247 46 ASP N N 121.80 0.25 1 248 46 ASP H H 7.70 0.02 1 249 46 ASP CA C 55.08 0.25 1 250 46 ASP HA H 4.80 0.02 1 251 46 ASP CB C 42.18 0.25 1 252 46 ASP HB2 H 2.34 0.02 2 253 46 ASP HB3 H 2.94 0.02 2 254 47 LYS N N 119.43 0.25 1 255 47 LYS H H 8.32 0.02 1 256 47 LYS CA C 55.07 0.25 1 257 47 LYS HA H 5.07 0.02 1 258 47 LYS CB C 35.40 0.25 1 259 47 LYS HB2 H 1.46 0.02 2 260 47 LYS HB3 H 1.72 0.02 2 261 47 LYS CG C 26.01 0.25 1 262 47 LYS HG2 H 1.41 0.02 2 263 47 LYS HG3 H 1.51 0.02 2 264 47 LYS CD C 30.13 0.25 1 265 47 LYS HD2 H 1.51 0.02 2 266 47 LYS HD3 H 1.59 0.02 2 267 47 LYS CE C 42.56 0.25 1 268 47 LYS HE2 H 2.93 0.02 1 269 48 ILE N N 124.48 0.25 1 270 48 ILE H H 9.04 0.02 1 271 48 ILE CA C 59.27 0.25 1 272 48 ILE HA H 4.90 0.02 1 273 48 ILE CB C 39.47 0.25 1 274 48 ILE HB H 1.68 0.02 1 275 48 ILE HG2 H 0.56 0.02 1 276 48 ILE CG2 C 18.04 0.25 1 277 48 ILE CG1 C 27.25 0.25 1 278 48 ILE HG12 H 0.68 0.02 2 279 48 ILE HG13 H 1.27 0.02 2 280 48 ILE HD1 H 0.60 0.02 1 281 48 ILE CD1 C 15.49 0.25 1 282 49 VAL N N 126.39 0.25 1 283 49 VAL H H 8.88 0.02 1 284 49 VAL CA C 60.48 0.25 1 285 49 VAL HA H 4.65 0.02 1 286 49 VAL CB C 33.71 0.25 1 287 49 VAL HB H 1.73 0.02 1 288 49 VAL HG1 H 0.41 0.02 2 289 49 VAL HG2 H 0.70 0.02 2 290 49 VAL CG1 C 21.47 0.25 1 291 49 VAL CG2 C 21.93 0.25 1 292 50 LEU N N 127.58 0.25 1 293 50 LEU H H 9.01 0.02 1 294 50 LEU CA C 53.12 0.25 1 295 50 LEU HA H 4.68 0.02 1 296 50 LEU CB C 40.40 0.25 1 297 50 LEU HB2 H 0.96 0.02 2 298 50 LEU HB3 H 1.65 0.02 2 299 50 LEU CG C 26.43 0.25 1 300 50 LEU HG H 1.69 0.02 1 301 50 LEU HD1 H 0.66 0.02 2 302 50 LEU HD2 H 0.59 0.02 2 303 50 LEU CD1 C 26.66 0.25 1 304 50 LEU CD2 C 22.03 0.25 1 305 51 ILE N N 120.34 0.25 1 306 51 ILE H H 8.55 0.02 1 307 51 ILE CA C 58.85 0.25 1 308 51 ILE HA H 4.33 0.02 1 309 51 ILE CB C 42.88 0.25 1 310 51 ILE HB H 1.42 0.02 1 311 51 ILE HG2 H 0.56 0.02 1 312 51 ILE CG2 C 17.11 0.25 1 313 51 ILE CG1 C 28.03 0.25 1 314 51 ILE HG12 H 0.75 0.02 2 315 51 ILE HG13 H 1.24 0.02 2 316 51 ILE HD1 H 0.57 0.02 1 317 51 ILE CD1 C 15.47 0.25 1 318 52 GLN N N 122.45 0.25 1 319 52 GLN H H 9.71 0.02 1 320 52 GLN CA C 57.48 0.25 1 321 52 GLN HA H 3.24 0.02 1 322 52 GLN CB C 25.86 0.25 1 323 52 GLN HB2 H 2.04 0.02 2 324 52 GLN HB3 H 2.23 0.02 2 325 52 GLN CG C 34.32 0.25 1 326 52 GLN HG2 H 2.20 0.02 2 327 52 GLN HG3 H 2.37 0.02 2 328 52 GLN NE2 N 111.44 0.25 1 329 52 GLN HE21 H 6.93 0.02 2 330 52 GLN HE22 H 7.54 0.02 2 331 53 ASN N N 119.67 0.25 1 332 53 ASN H H 7.37 0.02 1 333 53 ASN CA C 55.43 0.25 1 334 53 ASN HA H 4.32 0.02 1 335 53 ASN CB C 37.96 0.25 1 336 53 ASN HB2 H 3.04 0.02 2 337 53 ASN HB3 H 3.21 0.02 2 338 53 ASN ND2 N 114.91 0.25 1 339 53 ASN HD21 H 7.29 0.02 2 340 53 ASN HD22 H 7.98 0.02 2 341 54 GLY N N 110.98 0.25 1 342 54 GLY H H 8.79 0.02 1 343 54 GLY CA C 46.63 0.25 1 344 54 GLY HA2 H 3.90 0.02 2 345 54 GLY HA3 H 4.12 0.02 2 346 55 VAL N N 110.91 0.25 1 347 55 VAL H H 7.31 0.02 1 348 55 VAL CA C 64.41 0.25 1 349 55 VAL HA H 3.85 0.02 1 350 55 VAL CB C 30.75 0.25 1 351 55 VAL HB H 2.29 0.02 1 352 55 VAL HG1 H 0.64 0.02 2 353 55 VAL HG2 H 0.94 0.02 2 354 55 VAL CG1 C 17.99 0.25 1 355 55 VAL CG2 C 21.09 0.25 1 356 56 PHE N N 120.35 0.25 1 357 56 PHE H H 7.58 0.02 1 358 56 PHE CA C 61.97 0.25 1 359 56 PHE HA H 4.20 0.02 1 360 56 PHE CB C 38.80 0.25 1 361 56 PHE HB3 H 3.07 0.02 2 362 56 PHE HB2 H 2.63 0.02 2 363 56 PHE HD1 H 7.38 0.02 1 364 56 PHE HE1 H 7.66 0.02 1 365 57 TRP N N 119.28 0.25 1 366 57 TRP H H 8.04 0.02 1 367 57 TRP CA C 59.74 0.25 1 368 57 TRP HA H 4.11 0.02 1 369 57 TRP CB C 28.59 0.25 1 370 57 TRP HB2 H 3.27 0.02 1 371 57 TRP NE1 N 128.01 0.25 1 372 57 TRP HD1 H 8.07 0.02 1 373 57 TRP HE3 H 7.58 0.02 1 374 57 TRP HE1 H 9.46 0.02 1 375 57 TRP HZ2 H 7.44 0.02 1 376 58 ALA N N 119.82 0.25 1 377 58 ALA H H 7.71 0.02 1 378 58 ALA CA C 53.43 0.25 1 379 58 ALA HA H 3.86 0.02 1 380 58 ALA HB H 1.15 0.02 1 382 59 LEU N N 114.69 0.25 1 383 59 LEU H H 6.75 0.02 1 384 59 LEU CA C 55.04 0.25 1 385 59 LEU HA H 4.32 0.02 1 387 59 LEU HB2 H 1.68 0.02 2 388 59 LEU HB3 H 1.71 0.02 2 389 59 LEU CG C 28.05 0.25 1 390 59 LEU HG H 1.41 0.02 1 391 59 LEU HD1 H 0.46 0.02 2 392 59 LEU HD2 H 0.62 0.02 2 393 59 LEU CD1 C 23.65 0.25 1 394 59 LEU CD2 C 25.37 0.25 1 395 60 GLU N N 118.70 0.25 1 396 60 GLU H H 7.37 0.02 1 397 60 GLU CA C 54.27 0.25 1 398 60 GLU HA H 4.37 0.02 1 399 60 GLU CB C 32.39 0.25 1 400 60 GLU HB2 H 2.06 0.02 1 401 60 GLU CG C 36.28 0.25 1 402 60 GLU HG2 H 2.10 0.02 2 403 60 GLU HG3 H 2.17 0.02 2 404 61 GLU N N 120.32 0.25 1 405 61 GLU H H 8.47 0.02 1 406 61 GLU CA C 56.13 0.25 1 407 61 GLU HA H 4.18 0.02 1 408 61 GLU CB C 29.16 0.25 1 409 61 GLU HB3 H 1.90 0.02 2 410 61 GLU HB2 H 1.82 0.02 2 411 61 GLU CG C 36.37 0.25 1 412 61 GLU HG2 H 2.13 0.02 2 413 61 GLU HG3 H 2.17 0.02 2 414 62 LEU N N 127.57 0.25 1 415 62 LEU H H 8.35 0.02 1 416 62 LEU CA C 54.65 0.25 1 417 62 LEU HA H 4.32 0.02 1 418 62 LEU CB C 43.29 0.25 1 419 62 LEU HB2 H 0.97 0.02 2 420 62 LEU HB3 H 1.66 0.02 2 421 62 LEU CG C 26.62 0.25 1 422 62 LEU HG H 1.74 0.02 1 423 62 LEU HD1 H 0.74 0.02 2 424 62 LEU HD2 H 0.93 0.02 2 425 62 LEU CD1 C 26.30 0.25 1 426 62 LEU CD2 C 23.97 0.25 1 427 63 GLU N N 124.29 0.25 1 428 63 GLU H H 8.51 0.02 1 429 63 GLU CA C 55.57 0.25 1 430 63 GLU HA H 4.21 0.02 1 431 63 GLU CB C 29.35 0.25 1 432 63 GLU HB2 H 1.81 0.02 2 433 63 GLU HB3 H 1.91 0.02 2 434 63 GLU CG C 36.45 0.25 1 435 63 GLU HG2 H 2.05 0.02 1 436 64 THR N N 119.15 0.25 1 437 64 THR H H 7.53 0.02 1 438 64 THR CA C 57.48 0.25 1 439 64 THR HA H 4.87 0.02 1 440 64 THR CB C 69.28 0.25 1 441 64 THR HB H 3.97 0.02 1 442 64 THR HG2 H 0.73 0.02 1 443 64 THR HG1 H 5.07 0.02 1 444 64 THR CG2 C 19.21 0.25 1 445 65 PRO CA C 62.72 0.25 1 446 65 PRO HA H 4.56 0.02 1 447 65 PRO CB C 32.52 0.25 1 448 65 PRO HB2 H 1.61 0.02 2 449 65 PRO HB3 H 2.14 0.02 2 450 65 PRO CG C 27.09 0.25 1 451 65 PRO HG2 H 1.64 0.02 2 452 65 PRO HG3 H 1.94 0.02 2 453 65 PRO CD C 51.79 0.25 1 454 65 PRO HD2 H 3.61 0.02 2 455 65 PRO HD3 H 3.89 0.02 2 456 66 ALA N N 124.07 0.25 1 457 66 ALA H H 7.26 0.02 1 458 66 ALA CA C 52.21 0.25 1 459 66 ALA HA H 4.23 0.02 1 460 66 ALA HB H 1.10 0.02 1 461 66 ALA CB C 20.82 0.25 1 462 67 LYS N N 118.98 0.25 1 463 67 LYS H H 7.28 0.02 1 464 67 LYS CA C 56.34 0.25 1 465 67 LYS HA H 4.02 0.02 1 466 67 LYS CB C 33.66 0.25 1 467 67 LYS HB2 H 1.58 0.02 2 468 67 LYS HB3 H 1.68 0.02 2 469 67 LYS CG C 25.41 0.25 1 470 67 LYS HG2 H 1.40 0.02 2 471 67 LYS HG3 H 1.45 0.02 2 472 67 LYS CD C 29.15 0.25 1 473 67 LYS HD2 H 1.53 0.02 2 474 67 LYS HD3 H 1.64 0.02 2 475 67 LYS CE C 42.66 0.25 1 476 67 LYS HE2 H 2.90 0.02 1 478 68 VAL H H 7.12 0.02 1 479 68 VAL CA C 59.72 0.25 1 480 68 VAL HA H 4.79 0.02 1 481 68 VAL CB C 33.85 0.25 1 482 68 VAL HB H 1.52 0.02 1 483 68 VAL HG1 H 0.57 0.02 1 484 68 VAL CG1 C 21.97 0.25 1 485 69 TYR N N 123.35 0.25 1 486 69 TYR H H 8.69 0.02 1 487 69 TYR CA C 55.41 0.25 1 488 69 TYR HA H 4.91 0.02 1 489 69 TYR CB C 43.41 0.25 1 490 69 TYR HB3 H 2.75 0.02 2 491 69 TYR HB2 H 2.34 0.02 2 492 69 TYR HD1 H 6.91 0.02 1 493 69 TYR HE1 H 6.66 0.02 1 494 70 ALA N N 121.41 0.25 1 495 70 ALA H H 8.53 0.02 1 496 70 ALA CA C 49.59 0.25 1 497 70 ALA HA H 5.24 0.02 1 498 70 ALA HB H 0.87 0.02 1 499 70 ALA CB C 21.85 0.25 1 500 71 ILE N N 121.44 0.25 1 501 71 ILE H H 7.63 0.02 1 502 71 ILE CA C 59.04 0.25 1 503 71 ILE HA H 4.00 0.02 1 504 71 ILE CB C 35.35 0.25 1 505 71 ILE HB H 1.90 0.02 1 506 71 ILE HG2 H 0.35 0.02 1 507 71 ILE CG2 C 17.55 0.25 1 508 71 ILE CG1 C 26.53 0.25 1 509 71 ILE HG12 H 0.89 0.02 2 510 71 ILE HG13 H 1.26 0.02 2 511 71 ILE HD1 H -0.10 0.02 1 512 71 ILE CD1 C 8.18 0.25 1 513 72 LYS N N 133.21 0.25 1 514 72 LYS H H 9.29 0.02 1 516 72 LYS HA H 3.64 0.02 1 517 72 LYS CB C 33.28 0.25 1 518 72 LYS HB2 H 1.63 0.02 1 519 72 LYS CG C 25.22 0.25 1 520 72 LYS HG2 H 1.40 0.02 1 521 72 LYS CD C 29.86 0.25 1 522 72 LYS HD2 H 1.52 0.02 2 523 72 LYS HD3 H 1.59 0.02 2 524 72 LYS CE C 42.18 0.25 1 525 72 LYS HE2 H 2.74 0.02 1 526 73 ASP N N 116.22 0.25 1 527 73 ASP H H 8.97 0.02 1 528 73 ASP CA C 57.49 0.25 1 529 73 ASP HA H 4.14 0.02 1 530 73 ASP CB C 40.22 0.25 1 531 73 ASP HB2 H 2.30 0.02 2 532 73 ASP HB3 H 2.63 0.02 2 533 74 ASP N N 117.96 0.25 1 534 74 ASP H H 6.52 0.02 1 535 74 ASP CA C 56.72 0.25 1 536 74 ASP HA H 4.27 0.02 1 537 74 ASP CB C 41.17 0.25 1 538 74 ASP HB2 H 2.52 0.02 1 539 75 PHE N N 124.55 0.25 1 540 75 PHE H H 7.77 0.02 1 541 75 PHE CA C 62.34 0.25 1 542 75 PHE HA H 4.02 0.02 1 543 75 PHE CB C 40.89 0.25 1 544 75 PHE HB2 H 2.63 0.02 2 545 75 PHE HB3 H 3.01 0.02 2 546 75 PHE HD1 H 6.79 0.02 1 547 75 PHE HE1 H 7.13 0.02 1 548 75 PHE HZ H 6.54 0.02 1 549 76 LEU N N 118.14 0.25 1 550 76 LEU H H 8.45 0.02 1 551 76 LEU CA C 57.32 0.25 1 552 76 LEU HA H 4.24 0.02 1 553 76 LEU CB C 40.77 0.25 1 554 76 LEU HB2 H 1.56 0.02 2 555 76 LEU HB3 H 1.66 0.02 2 556 76 LEU CG C 28.21 0.25 1 557 76 LEU HG H 1.96 0.02 1 558 76 LEU HD1 H 0.87 0.02 2 559 76 LEU HD2 H 0.87 0.02 2 560 76 LEU CD1 C 25.71 0.25 1 561 76 LEU CD2 C 23.22 0.25 1 562 77 ALA N N 121.36 0.25 1 563 77 ALA H H 7.77 0.02 1 564 77 ALA CA C 54.47 0.25 1 565 77 ALA HA H 4.09 0.02 1 566 77 ALA HB H 1.46 0.02 1 567 77 ALA CB C 18.85 0.25 1 568 78 ARG N N 115.87 0.25 1 569 78 ARG H H 6.75 0.02 1 570 78 ARG CA C 56.15 0.25 1 571 78 ARG HA H 4.09 0.02 1 572 78 ARG HB2 H 1.08 0.02 1 573 78 ARG HG2 H 2.11 0.02 1 574 78 ARG CD C 42.89 0.25 1 575 78 ARG HD2 H 2.14 0.02 2 576 78 ARG HD3 H 2.64 0.02 2 577 79 GLY N N 105.85 0.25 1 578 79 GLY H H 7.46 0.02 1 579 79 GLY CA C 45.64 0.25 1 580 79 GLY HA2 H 3.43 0.02 2 581 79 GLY HA3 H 3.75 0.02 2 582 80 TYR N N 119.13 0.25 1 583 80 TYR H H 6.17 0.02 1 584 80 TYR CA C 57.82 0.25 1 585 80 TYR HA H 4.22 0.02 1 586 80 TYR CB C 40.79 0.25 1 587 80 TYR HB2 H 2.67 0.02 1 588 80 TYR HD1 H 6.37 0.02 1 589 80 TYR HE1 H 6.61 0.02 1 590 81 SER N N 115.58 0.25 1 591 81 SER H H 8.96 0.02 1 592 81 SER CA C 56.91 0.25 1 593 81 SER HA H 4.72 0.02 1 595 81 SER HB2 H 3.80 0.02 2 596 81 SER HB3 H 3.85 0.02 2 597 81 SER HG H 6.34 0.02 1 598 82 GLU N N 124.29 0.25 1 599 82 GLU H H 9.42 0.02 1 600 82 GLU CA C 61.29 0.25 1 601 82 GLU HA H 3.79 0.02 1 602 82 GLU CB C 29.52 0.25 1 603 82 GLU HB2 H 1.99 0.02 1 604 82 GLU CG C 37.50 0.25 1 605 82 GLU HG2 H 2.21 0.02 2 606 82 GLU HG3 H 2.29 0.02 2 607 83 GLU N N 116.82 0.25 1 608 83 GLU H H 8.85 0.02 1 609 83 GLU CA C 58.42 0.25 1 610 83 GLU HA H 4.05 0.02 1 611 83 GLU CB C 28.73 0.25 1 612 83 GLU HB2 H 1.93 0.02 2 613 83 GLU HB3 H 1.98 0.02 2 614 83 GLU CG C 36.52 0.25 1 615 83 GLU HG2 H 2.22 0.02 1 616 84 ASP N N 118.40 0.25 1 617 84 ASP H H 7.95 0.02 1 618 84 ASP CA C 55.67 0.25 1 619 84 ASP HA H 4.50 0.02 1 620 84 ASP CB C 42.28 0.25 1 621 84 ASP HB2 H 2.75 0.02 2 622 84 ASP HB3 H 3.08 0.02 2 623 85 SER N N 110.47 0.25 1 624 85 SER H H 7.09 0.02 1 625 85 SER CA C 58.04 0.25 1 626 85 SER HA H 3.79 0.02 1 627 85 SER CB C 63.11 0.25 1 628 85 SER HB2 H 2.92 0.02 2 629 85 SER HB3 H 3.59 0.02 2 630 85 SER HG H 5.43 0.02 1 631 86 LYS N N 126.86 0.25 1 632 86 LYS H H 8.85 0.02 1 633 86 LYS CA C 56.34 0.25 1 634 86 LYS HA H 4.27 0.02 1 635 86 LYS CB C 32.35 0.25 1 636 86 LYS HB3 H 1.87 0.02 2 637 86 LYS HB2 H 1.68 0.02 2 638 86 LYS CG C 28.58 0.25 1 639 86 LYS HG2 H 1.37 0.02 2 640 86 LYS HG3 H 1.43 0.02 2 641 86 LYS CD C 26.06 0.25 1 642 86 LYS HD2 H 1.27 0.02 1 643 86 LYS CE C 42.85 0.25 1 644 86 LYS HE2 H 2.84 0.02 1 645 87 VAL N N 112.11 0.25 1 646 87 VAL H H 7.79 0.02 1 647 87 VAL CA C 57.61 0.25 1 648 87 VAL HA H 4.70 0.02 1 650 87 VAL HB H 2.05 0.02 1 651 87 VAL HG1 H 0.59 0.02 2 652 87 VAL HG2 H 0.37 0.02 2 653 87 VAL CG1 C 21.58 0.25 1 654 87 VAL CG2 C 19.23 0.25 1 656 88 PRO HA H 4.17 0.02 1 658 88 PRO HB2 H 1.83 0.02 2 659 88 PRO HB3 H 2.29 0.02 2 660 88 PRO CG C 28.17 0.25 1 661 88 PRO HG2 H 1.77 0.02 2 662 88 PRO HG3 H 1.98 0.02 2 663 88 PRO CD C 50.73 0.25 1 664 88 PRO HD2 H 3.54 0.02 2 665 88 PRO HD3 H 3.90 0.02 2 667 89 LEU H H 8.26 0.02 1 669 89 LEU HA H 5.25 0.02 1 671 89 LEU HB2 H 0.76 0.02 2 672 89 LEU HB3 H 1.88 0.02 2 673 89 LEU CG C 27.50 0.25 1 674 89 LEU HD1 H 0.87 0.02 2 675 89 LEU HG H 1.65 0.02 1 676 89 LEU HD2 H 0.23 0.02 2 677 89 LEU CD1 C 26.35 0.25 1 678 89 LEU CD2 C 23.72 0.25 1 680 90 ILE H H 8.79 0.02 1 682 90 ILE HA H 5.01 0.02 1 684 90 ILE HB H 1.92 0.02 1 685 90 ILE HG2 H 0.67 0.02 1 686 90 ILE CG2 C 18.21 0.25 1 687 90 ILE CG1 C 25.22 0.25 1 688 90 ILE HG12 H 1.29 0.02 1 689 90 ILE HD1 H 0.38 0.02 1 690 90 ILE CD1 C 14.22 0.25 1 692 91 THR H H 9.08 0.02 1 694 91 THR HA H 4.43 0.02 1 696 91 THR HB H 4.78 0.02 1 697 91 THR HG2 H 1.25 0.02 1 698 91 THR CG2 C 22.28 0.25 1 700 92 TYR H H 8.70 0.02 1 701 92 TYR HA H 4.79 0.02 1 703 92 TYR HB2 H 2.18 0.02 1 704 92 TYR HB3 H 2.18 0.02 1 705 92 TYR HD1 H 6.95 0.02 1 707 93 SER H H 8.11 0.02 1 709 93 SER HA H 3.99 0.02 1 711 93 SER HB2 H 3.80 0.02 1 713 94 GLU H H 7.43 0.02 1 715 94 GLU HA H 3.93 0.02 1 717 94 GLU HB2 H 2.29 0.02 2 718 94 GLU HB3 H 1.71 0.02 2 719 94 GLU CG C 38.13 0.25 1 720 94 GLU HG2 H 2.17 0.02 2 721 94 GLU HG3 H 2.22 0.02 2 723 95 PHE H H 8.31 0.02 1 725 95 PHE HA H 3.94 0.02 1 727 95 PHE HB2 H 2.80 0.02 2 728 95 PHE HB3 H 3.46 0.02 2 729 95 PHE HD1 H 7.10 0.02 1 730 95 PHE HE1 H 6.84 0.02 1 731 95 PHE HZ H 6.95 0.02 1 733 96 ILE H H 7.94 0.02 1 735 96 ILE HA H 3.23 0.02 1 737 96 ILE HB H 1.97 0.02 1 738 96 ILE HG2 H 0.70 0.02 1 739 96 ILE CG2 C 18.48 0.25 1 740 96 ILE CG1 C 28.91 0.25 1 741 96 ILE HG12 H 1.34 0.02 2 742 96 ILE HG13 H 1.54 0.02 2 743 96 ILE HD1 H 0.57 0.02 1 744 96 ILE CD1 C 12.09 0.25 1 746 97 ASP H H 7.33 0.02 1 748 97 ASP HA H 4.21 0.02 1 750 97 ASP HB2 H 2.45 0.02 2 751 97 ASP HB3 H 2.67 0.02 2 753 98 LEU H H 7.58 0.02 1 755 98 LEU HA H 3.86 0.02 1 757 98 LEU HB2 H 1.19 0.02 2 758 98 LEU HB3 H 1.61 0.02 2 759 98 LEU CG C 26.48 0.25 1 760 98 LEU HG H 1.45 0.02 1 761 98 LEU HD1 H 0.19 0.02 2 762 98 LEU HD2 H 0.39 0.02 2 763 98 LEU CD1 C 25.60 0.25 1 764 98 LEU CD2 C 24.10 0.25 1 766 99 LEU H H 7.63 0.02 1 768 99 LEU HA H 3.71 0.02 1 770 99 LEU HB3 H 1.50 0.02 2 771 99 LEU HB2 H 1.26 0.02 2 772 99 LEU CG C 26.43 0.25 1 773 99 LEU HG H 1.26 0.02 1 774 99 LEU HD1 H 0.49 0.02 2 775 99 LEU HD2 H 0.49 0.02 2 776 99 LEU CD1 C 25.79 0.25 1 777 99 LEU CD2 C 24.28 0.25 1 779 100 GLU H H 7.86 0.02 1 781 100 GLU HA H 4.06 0.02 1 783 100 GLU HB2 H 1.92 0.02 2 784 100 GLU HB3 H 2.02 0.02 2 785 100 GLU CG C 37.00 0.25 1 786 100 GLU HG2 H 2.05 0.02 2 787 100 GLU HG3 H 2.23 0.02 2 789 101 GLY H H 7.86 0.02 1 791 101 GLY HA3 H 3.91 0.02 2 792 101 GLY HA2 H 3.85 0.02 2 794 102 GLU H H 8.01 0.02 1 796 102 GLU HA H 4.22 0.02 1 798 102 GLU HB2 H 1.79 0.02 2 799 102 GLU HB3 H 1.99 0.02 2 800 102 GLU CG C 36.46 0.25 1 801 102 GLU HG2 H 2.13 0.02 1 803 103 GLU H H 8.43 0.02 1 805 103 GLU HA H 4.13 0.02 1 807 103 GLU HB2 H 1.80 0.02 2 808 103 GLU HB3 H 1.87 0.02 2 810 104 LYS H H 8.15 0.02 1 812 104 LYS HA H 4.22 0.02 1 814 104 LYS HB2 H 1.59 0.02 1 815 104 LYS CG C 24.85 0.25 1 816 104 LYS HG2 H 1.21 0.02 1 817 104 LYS CD C 29.05 0.25 1 818 104 LYS HD2 H 1.52 0.02 1 819 104 LYS CE C 42.30 0.25 1 820 104 LYS HE2 H 2.84 0.02 1 822 105 PHE H H 8.16 0.02 1 824 105 PHE HA H 4.62 0.02 1 826 105 PHE HB2 H 2.94 0.02 2 827 105 PHE HB3 H 3.00 0.02 2 828 105 PHE HD1 H 6.99 0.02 1 829 105 PHE HE1 H 7.24 0.02 1 831 106 ILE H H 7.93 0.02 1 833 106 ILE HA H 4.12 0.02 1 835 106 ILE HB H 1.74 0.02 1 836 106 ILE HG2 H 0.77 0.02 1 837 106 ILE CG2 C 17.92 0.25 1 838 106 ILE CG1 C 27.28 0.25 1 839 106 ILE HG12 H 1.01 0.02 2 840 106 ILE HG13 H 1.29 0.02 2 841 106 ILE HD1 H 0.70 0.02 1 842 106 ILE CD1 C 13.41 0.25 1 844 107 GLY H H 7.55 0.02 1 846 107 GLY HA3 H 3.61 0.02 1 stop_ save_