data_5824 #Corrected using PDB structure: 1V2ZA # #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 # 6 S HA 4.72 3.90 # 48 F HA 4.10 2.74 #100 R HA 3.31 4.22 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 28 Y CA 63.39 58.37 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 96 C CB 45.31 31.63 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 29 F N 111.42 123.62 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.08 -0.53 -0.28 N/A -0.12 -0.02 # #bmr5824.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5824.str file): #HA CA CB CO N HN #N/A -0.40 -0.40 N/A -0.12 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.19 +/-0.12 N/A +/-0.32 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.703 0.938 0.990 N/A 0.546 0.515 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.131 0.927 0.608 N/A 1.526 0.252 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C and 15N resonance assignments of the C-terminal domain of KaiA, a circadian clock protein (oxidized form) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vakonakis Ioannis . . 2 LiWang Andy C. . stop_ _BMRB_accession_number 5824 _BMRB_flat_file_name bmr5824.str _Entry_type new _Submission_date 2003-06-08 _Accession_date 2003-06-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 639 '15N chemical shifts' 99 '13C chemical shifts' 392 stop_ loop_ _Related_BMRB_accession_number _Relationship 5825 "reduced form" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: Sequence-specific 1H, 13C and 15N resonance assignments of the C-terminal domain of KaiA, a circadian clock protein ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 14872133 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vakonakis Ioannis . . 2 LiWang Andy C. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 28 _Journal_issue 4 _Page_first 403 _Page_last 404 _Year 2004 loop_ _Keyword "assignment" "circadian clock" "KaiA" "Thermosynechococcus elongatus" stop_ save_ ################################## # Molecular system description # ################################## save_system_ThKaiA180C _Saveframe_category molecular_system _Mol_system_name "KaiA C-terminal domain" _Abbreviation_common ThKaiA180C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "ThKaiA180C subunit 1" $ThKaiA180C_monomer "ThKaiA180C subunit 2" $ThKaiA180C_monomer stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 "ThKaiA180C subunit 1" 1 "ThKaiA180C subunit 2" stop_ loop_ _Biological_function "KaiC autophosphorylation enhancer" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details REF NP_681271 ? ; Includes residues 180-283. Three additional residues (AMA) exist at the N-terminus. ; stop_ save_ ######################## # Monomeric polymers # ######################## save_ThKaiA180C_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Thermosynechococcus KaiA" _Name_variant ThKaiA180C _Abbreviation_common ThKaiA180C _Molecular_mass 12583 _Mol_thiol_state 'all disulfide bound' _Details ; 62% sequence identity and and 82% sequence similarity to Synechococcus elongatus (PCC 7942) KaiA C-terminal domain. ; ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; AMARMSPADKRKLLDELRSI YRTIVLEYFNTDAKVNERID EFVSKAFFADISVSQVLEIH VELMDTFSKQLKLEGRSEDI LLDYRLTLIDVIAHLCEMYR RSIPREV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 ALA 4 ARG 5 MET 6 SER 7 PRO 8 ALA 9 ASP 10 LYS 11 ARG 12 LYS 13 LEU 14 LEU 15 ASP 16 GLU 17 LEU 18 ARG 19 SER 20 ILE 21 TYR 22 ARG 23 THR 24 ILE 25 VAL 26 LEU 27 GLU 28 TYR 29 PHE 30 ASN 31 THR 32 ASP 33 ALA 34 LYS 35 VAL 36 ASN 37 GLU 38 ARG 39 ILE 40 ASP 41 GLU 42 PHE 43 VAL 44 SER 45 LYS 46 ALA 47 PHE 48 PHE 49 ALA 50 ASP 51 ILE 52 SER 53 VAL 54 SER 55 GLN 56 VAL 57 LEU 58 GLU 59 ILE 60 HIS 61 VAL 62 GLU 63 LEU 64 MET 65 ASP 66 THR 67 PHE 68 SER 69 LYS 70 GLN 71 LEU 72 LYS 73 LEU 74 GLU 75 GLY 76 ARG 77 SER 78 GLU 79 ASP 80 ILE 81 LEU 82 LEU 83 ASP 84 TYR 85 ARG 86 LEU 87 THR 88 LEU 89 ILE 90 ASP 91 VAL 92 ILE 93 ALA 94 HIS 95 LEU 96 CYS 97 GLU 98 MET 99 TYR 100 ARG 101 ARG 102 SER 103 ILE 104 PRO 105 ARG 106 GLU 107 VAL 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 1Q6A "A Chain A, Solution Structure Of TheC-Terminal Domain Of Thermosynechococcus Elongatus Kaia(Thkaia180c); Averaged Minimized Structure" 100.00 107 100 100 2e-53 PDB 1Q6B "A Chain A, Solution Structure Of TheC-Terminal Domain Of Thermosynechococcus Elongatus Kaia(Thkaia180c); Ensemble Of 25 Structures" 100.00 107 100 100 2e-53 PDB 1V2Z "A Chain A, Crystal Structure Of The C-TerminalDomain Of Thermosynechococcus Elongatus Bp-1 Kaia" 96.40 111 100 100 7e-52 DBJ BAB85983.1 "circadian clock protein KaiA[Synechococcus elongatus]" 37.81 283 100 100 7e-52 DBJ BAC08033.1 "ORF_ID:tlr0481~circadian clock proteinKaiA homolog [Thermosynechococcus elongatus BP-1]" 37.81 283 100 100 7e-52 DBJ BAD21221.1 "circadian clock protein KaiA[Thermosynechococcus vulcanus]" 37.81 283 100 100 7e-52 REF NP_681271.1 "ORF_ID:tlr0481~circadian clock proteinKaiA homolog [Thermosynechococcus elongatus BP-1]" 37.81 283 100 100 7e-52 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _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 disulfide "ThKaiA180C subunit 1" 96 CYS SG "ThKaiA180C subunit 2" 96 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $ThKaiA180C_monomer "Thermosynechococcus elongatus" 146786 Eubacteria . Thermosynechococcus elongatus BP-1 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 _Details $ThKaiA180C_monomer 'recombinant technology' "E. coli" Escherichia coli . BL21(DE3) ; Escherichia coli BL21(DE3) was used for overexpression. ; 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 $ThKaiA180C_monomer 1.2 mM "[U-99% 13C; U-99% 15N]" Na2HPO4 20.0 mM . NaCl 20.0 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ThKaiA180C_monomer 1.2 mM . Na2HPO4 20.0 mM . NaCl 20.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version "2.1 Rev 2002.044.17.08" loop_ _Task "data processing" stop_ _Details ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J. and Bax, A. (1995) J. Biomol. NMR., 6, 277-293. ; save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.2.6 loop_ _Task "data analysis" stop_ _Details ; Garrett, D.S., Powers, R., Gronenborn, A.M. and Clore, G.M. (1991) J. Magn. Reson., 95, 214-220. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 15N HSQC 13C HSQC CBCA(CO)NH CBCANH HBHA(CO)NH C(CO)NH H(CCO)NH H(C)CH-COSY 4D 13C-13C edited NOESY ; save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details ; Sodium phosphate buffer was used and the pH was adjusted to 7.07 at 23 C in order to be 7.0 at 50C. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 323 0.5 K 'ionic strength' 0.15 0.01 M 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 N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "ThKaiA180C subunit 1" 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 ALA HA H 3.84 0.02 1 2 1 ALA HB H 1.42 0.02 1 3 1 ALA CA C 51.66 0.10 1 4 1 ALA CB C 20.92 0.10 1 5 2 MET HA H 4.60 0.02 1 6 2 MET HB2 H 2.06 0.02 1 7 2 MET HB3 H 2.06 0.02 1 8 2 MET HG2 H 2.62 0.02 1 9 2 MET HG3 H 2.62 0.02 1 10 2 MET HE H 2.05 0.02 1 11 2 MET CA C 55.31 0.10 1 12 2 MET CB C 34.33 0.10 1 13 2 MET CG C 31.86 0.10 1 14 2 MET CE C 16.87 0.10 1 15 3 ALA HA H 4.35 0.02 1 16 3 ALA HB H 1.39 0.02 1 17 3 ALA CA C 52.18 0.10 1 18 3 ALA CB C 19.19 0.10 1 19 4 ARG HA H 3.63 0.02 1 20 4 ARG HB2 H 1.77 0.02 2 21 4 ARG HB3 H 1.81 0.02 2 22 4 ARG HG2 H 1.64 0.02 1 23 4 ARG HG3 H 1.64 0.02 1 24 4 ARG HD2 H 3.21 0.02 1 25 4 ARG HD3 H 3.21 0.02 1 26 4 ARG CA C 56.06 0.10 1 27 4 ARG CB C 32.47 0.10 1 28 4 ARG CG C 26.51 0.10 1 29 4 ARG CD C 43.19 0.10 1 30 5 MET HA H 4.47 0.02 1 31 5 MET HB2 H 2.03 0.02 1 32 5 MET HB3 H 2.03 0.02 1 33 5 MET HG2 H 2.62 0.02 1 34 5 MET HG3 H 2.62 0.02 1 35 5 MET HE H 1.62 0.02 1 36 5 MET CA C 55.53 0.10 1 37 5 MET CB C 33.02 0.10 1 38 5 MET CG C 31.37 0.10 1 39 5 MET CE C 17.16 0.10 1 40 6 SER HA H 4.80 0.02 1 41 6 SER HB2 H 4.06 0.02 2 42 6 SER HB3 H 4.27 0.02 2 43 6 SER CA C 56.40 0.10 1 44 6 SER CB C 63.01 0.10 1 45 7 PRO HA H 4.32 0.02 1 46 7 PRO HB2 H 2.00 0.02 2 47 7 PRO HB3 H 2.44 0.02 2 48 7 PRO HG2 H 2.09 0.02 2 49 7 PRO HG3 H 2.22 0.02 2 50 7 PRO HD2 H 3.92 0.02 2 51 7 PRO HD3 H 3.97 0.02 2 52 7 PRO CA C 65.13 0.10 1 53 7 PRO CB C 31.52 0.10 1 54 7 PRO CG C 27.53 0.10 1 55 7 PRO CD C 50.17 0.10 1 56 8 ALA HA H 4.17 0.02 1 57 8 ALA HB H 1.44 0.02 1 58 8 ALA CA C 54.36 0.10 1 59 8 ALA CB C 18.35 0.10 1 60 9 ASP H H 7.82 0.02 1 61 9 ASP HB2 H 2.77 0.02 2 62 9 ASP HB3 H 2.88 0.02 2 63 9 ASP HA H 4.55 0.02 1 64 9 ASP CA C 56.21 0.10 1 65 9 ASP CB C 40.32 0.10 1 66 9 ASP N N 119.64 0.10 1 67 10 LYS H H 8.32 0.02 1 68 10 LYS HA H 4.04 0.02 1 69 10 LYS HB2 H 1.87 0.02 2 70 10 LYS HB3 H 1.92 0.02 2 71 10 LYS HG2 H 1.49 0.02 1 72 10 LYS HG3 H 1.49 0.02 1 73 10 LYS HD2 H 1.71 0.02 1 74 10 LYS HD3 H 1.71 0.02 1 75 10 LYS HE2 H 2.99 0.02 1 76 10 LYS HE3 H 2.99 0.02 1 77 10 LYS CA C 59.15 0.10 1 78 10 LYS CB C 31.86 0.10 1 79 10 LYS CG C 25.22 0.10 1 80 10 LYS CD C 29.05 0.10 1 81 10 LYS CE C 41.46 0.10 1 82 10 LYS N N 121.97 0.10 1 83 11 ARG H H 7.95 0.02 1 84 11 ARG HA H 4.03 0.02 1 85 11 ARG HB2 H 1.98 0.02 1 86 11 ARG HB3 H 1.98 0.02 1 87 11 ARG HG2 H 1.78 0.02 1 88 11 ARG HG3 H 1.78 0.02 1 89 11 ARG HD2 H 3.26 0.02 1 90 11 ARG HD3 H 3.26 0.02 1 91 11 ARG CA C 59.14 0.10 1 92 11 ARG CB C 29.52 0.10 1 93 11 ARG CG C 26.98 0.10 1 94 11 ARG CD C 42.98 0.10 1 95 11 ARG N N 118.82 0.10 1 96 12 LYS H H 7.66 0.02 1 97 12 LYS HA H 4.19 0.02 1 98 12 LYS HB2 H 1.98 0.02 1 99 12 LYS HB3 H 1.98 0.02 1 100 12 LYS HG2 H 1.52 0.02 2 101 12 LYS HG3 H 1.64 0.02 2 102 12 LYS HD2 H 1.78 0.02 1 103 12 LYS HD3 H 1.78 0.02 1 104 12 LYS HE2 H 3.04 0.02 1 105 12 LYS HE3 H 3.04 0.02 1 106 12 LYS CA C 59.06 0.10 1 107 12 LYS CB C 32.13 0.10 1 108 12 LYS CG C 24.66 0.10 1 109 12 LYS CD C 29.01 0.10 1 110 12 LYS CE C 41.92 0.10 1 111 12 LYS N N 119.03 0.10 1 112 13 LEU H H 7.83 0.02 1 113 13 LEU HA H 4.29 0.02 1 114 13 LEU HB2 H 1.75 0.02 2 115 13 LEU HB3 H 1.86 0.02 2 116 13 LEU HG H 1.73 0.02 1 117 13 LEU HD1 H 0.95 0.02 1 118 13 LEU HD2 H 0.95 0.02 1 119 13 LEU CA C 57.14 0.10 1 120 13 LEU CB C 41.06 0.10 1 121 13 LEU CG C 27.12 0.10 1 122 13 LEU CD1 C 24.38 0.10 1 123 13 LEU CD2 C 24.38 0.10 1 124 13 LEU N N 120.92 0.10 1 125 14 LEU H H 8.35 0.02 1 126 14 LEU HA H 3.98 0.02 1 127 14 LEU HB2 H 1.61 0.02 2 128 14 LEU HB3 H 1.90 0.02 2 129 14 LEU HG H 1.75 0.02 1 130 14 LEU HD1 H 0.92 0.02 2 131 14 LEU HD2 H 0.86 0.02 2 132 14 LEU CA C 58.12 0.10 1 133 14 LEU CB C 41.00 0.10 1 134 14 LEU CG C 27.17 0.10 1 135 14 LEU CD1 C 24.44 0.10 2 136 14 LEU CD2 C 23.24 0.10 2 137 14 LEU N N 120.32 0.10 1 138 15 ASP H H 7.99 0.02 1 139 15 ASP HA H 4.42 0.02 1 140 15 ASP HB2 H 2.70 0.02 2 141 15 ASP HB3 H 2.79 0.02 2 142 15 ASP CA C 57.62 0.10 1 143 15 ASP CB C 40.30 0.10 1 144 15 ASP N N 119.36 0.10 1 145 16 GLU H H 7.64 0.02 1 146 16 GLU HA H 4.20 0.02 1 147 16 GLU HB2 H 2.31 0.02 1 148 16 GLU HB3 H 2.31 0.02 1 149 16 GLU HG2 H 2.49 0.02 1 150 16 GLU HG3 H 2.49 0.02 1 151 16 GLU CA C 59.42 0.10 1 152 16 GLU CB C 29.19 0.10 1 153 16 GLU CG C 36.13 0.10 1 154 16 GLU N N 121.24 0.10 1 155 17 LEU H H 8.75 0.02 1 156 17 LEU HA H 4.11 0.02 1 157 17 LEU HB2 H 1.41 0.02 2 158 17 LEU HB3 H 2.12 0.02 2 159 17 LEU HG H 1.83 0.02 1 160 17 LEU HD1 H 0.53 0.02 2 161 17 LEU HD2 H 0.31 0.02 2 162 17 LEU CA C 58.13 0.10 1 163 17 LEU CB C 40.46 0.10 1 164 17 LEU CD1 C 25.77 0.10 2 165 17 LEU CD2 C 22.62 0.10 2 166 17 LEU CG C 26.11 0.10 1 167 17 LEU N N 119.18 0.10 1 168 18 ARG H H 8.54 0.02 1 169 18 ARG HA H 4.09 0.02 1 170 18 ARG HB2 H 2.10 0.02 1 171 18 ARG HB3 H 2.10 0.02 1 172 18 ARG HG2 H 1.77 0.02 1 173 18 ARG HG3 H 1.77 0.02 1 174 18 ARG HD2 H 3.34 0.02 1 175 18 ARG HD3 H 3.34 0.02 1 176 18 ARG CA C 60.37 0.10 1 177 18 ARG CB C 30.11 0.10 1 178 18 ARG CG C 29.07 0.10 1 179 18 ARG CD C 43.19 0.10 1 180 18 ARG N N 119.26 0.10 1 181 19 SER H H 7.73 0.02 1 182 19 SER HA H 4.33 0.02 1 183 19 SER HB2 H 4.17 0.02 1 184 19 SER HB3 H 4.17 0.02 1 185 19 SER CA C 61.50 0.10 1 186 19 SER CB C 62.69 0.10 1 187 19 SER N N 115.23 0.10 1 188 20 ILE H H 8.59 0.02 1 189 20 ILE HA H 3.93 0.02 1 190 20 ILE HB H 2.08 0.02 1 191 20 ILE HG12 H 1.15 0.02 2 192 20 ILE HG13 H 2.11 0.02 2 193 20 ILE HG2 H 1.21 0.02 1 194 20 ILE HD1 H 0.90 0.02 1 195 20 ILE CA C 65.21 0.10 1 196 20 ILE CB C 38.75 0.10 1 197 20 ILE CG1 C 28.30 0.10 1 198 20 ILE CG2 C 18.77 0.10 1 199 20 ILE CD1 C 14.44 0.10 1 200 20 ILE N N 122.26 0.10 1 201 21 TYR H H 9.08 0.02 1 202 21 TYR HA H 3.79 0.02 1 203 21 TYR HB2 H 2.84 0.02 2 204 21 TYR HB3 H 3.23 0.02 2 205 21 TYR HD1 H 6.34 0.02 1 206 21 TYR HD2 H 6.34 0.02 1 207 21 TYR HE1 H 6.43 0.02 1 208 21 TYR HE2 H 6.43 0.02 1 209 21 TYR CA C 62.72 0.10 1 210 21 TYR CB C 38.38 0.10 1 211 21 TYR CD1 C 131.59 0.10 1 212 21 TYR CD2 C 131.59 0.10 1 213 21 TYR CE1 C 116.89 0.10 1 214 21 TYR CE2 C 116.89 0.10 1 215 21 TYR N N 121.37 0.10 1 216 22 ARG H H 7.84 0.02 1 217 22 ARG HA H 3.82 0.02 1 218 22 ARG HB2 H 2.01 0.02 2 219 22 ARG HB3 H 2.13 0.02 2 220 22 ARG HG2 H 1.62 0.02 2 221 22 ARG HG3 H 1.68 0.02 2 222 22 ARG HD2 H 3.29 0.02 1 223 22 ARG HD3 H 3.29 0.02 1 224 22 ARG CA C 59.80 0.10 1 225 22 ARG CB C 29.16 0.10 1 226 22 ARG CG C 27.69 0.10 1 227 22 ARG CD C 43.18 0.10 1 228 22 ARG N N 116.28 0.10 1 229 23 THR H H 7.51 0.02 1 230 23 THR HA H 3.93 0.02 1 231 23 THR HB H 4.38 0.02 1 232 23 THR HG2 H 1.24 0.02 1 233 23 THR CA C 66.66 0.10 1 234 23 THR CB C 68.39 0.10 1 235 23 THR CG2 C 21.97 0.10 1 236 23 THR N N 113.68 0.10 1 237 24 ILE H H 8.03 0.02 1 238 24 ILE HA H 3.34 0.02 1 239 24 ILE HB H 1.69 0.02 1 240 24 ILE HG12 H 0.62 0.02 2 241 24 ILE HG13 H 1.84 0.02 2 242 24 ILE HG2 H 0.47 0.02 1 243 24 ILE HD1 H 0.63 0.02 1 244 24 ILE CA C 65.84 0.10 1 245 24 ILE CB C 36.93 0.10 1 246 24 ILE CG1 C 29.85 0.10 1 247 24 ILE CG2 C 16.64 0.10 1 248 24 ILE CD1 C 14.27 0.10 1 249 24 ILE N N 121.14 0.10 1 250 25 VAL H H 7.84 0.02 1 251 25 VAL HA H 3.36 0.02 1 252 25 VAL HB H 1.84 0.02 1 253 25 VAL HG2 H 0.23 0.02 2 254 25 VAL HG1 H 0.49 0.02 2 255 25 VAL CA C 66.56 0.10 1 256 25 VAL CB C 31.08 0.10 1 257 25 VAL CG1 C 23.58 0.10 2 258 25 VAL CG2 C 20.60 0.10 2 259 25 VAL N N 117.37 0.10 1 260 26 LEU H H 8.04 0.02 1 261 26 LEU HA H 4.15 0.02 1 262 26 LEU HB2 H 1.60 0.02 2 263 26 LEU HB3 H 1.98 0.02 2 264 26 LEU HG H 1.94 0.02 1 265 26 LEU HD1 H 0.95 0.02 2 266 26 LEU HD2 H 0.90 0.02 2 267 26 LEU CA C 57.40 0.10 1 268 26 LEU CB C 41.76 0.10 1 269 26 LEU CG C 26.79 0.10 1 270 26 LEU CD1 C 25.18 0.10 2 271 26 LEU CD2 C 22.57 0.10 2 272 26 LEU N N 116.92 0.10 1 273 27 GLU H H 7.84 0.02 1 274 27 GLU HA H 4.55 0.02 1 275 27 GLU HB2 H 1.91 0.02 2 276 27 GLU HB3 H 2.10 0.02 2 277 27 GLU HG2 H 2.21 0.02 2 278 27 GLU HG3 H 2.44 0.02 2 279 27 GLU CA C 56.21 0.10 1 280 27 GLU CB C 30.48 0.10 1 281 27 GLU CG C 36.13 0.10 1 282 27 GLU N N 115.99 0.10 1 283 28 TYR H H 7.93 0.02 1 284 28 TYR HA H 3.68 0.02 1 285 28 TYR HB2 H 2.36 0.02 1 286 28 TYR HB3 H 2.36 0.02 1 287 28 TYR HD1 H 5.82 0.02 1 288 28 TYR HD2 H 5.82 0.02 1 289 28 TYR HE1 H 6.56 0.02 1 290 28 TYR HE2 H 6.56 0.02 1 291 28 TYR CA C 63.52 0.10 1 292 28 TYR CB C 38.54 0.10 1 293 28 TYR CD1 C 132.90 0.10 1 294 28 TYR CD2 C 132.90 0.10 1 295 28 TYR CE1 C 117.34 0.10 1 296 28 TYR CE2 C 117.34 0.10 1 297 28 TYR N N 120.79 0.10 1 298 29 PHE H H 8.34 0.02 1 299 29 PHE HA H 4.66 0.02 1 300 29 PHE HB2 H 2.85 0.02 2 301 29 PHE HB3 H 3.58 0.02 2 302 29 PHE HD1 H 7.49 0.02 1 303 29 PHE HD2 H 7.49 0.02 1 304 29 PHE HE1 H 7.14 0.02 1 305 29 PHE HE2 H 7.14 0.02 1 306 29 PHE CA C 57.41 0.10 1 307 29 PHE CB C 38.14 0.10 1 308 29 PHE CD1 C 132.06 0.10 1 309 29 PHE CD2 C 132.06 0.10 1 310 29 PHE CE1 C 131.20 0.10 1 311 29 PHE CE2 C 131.20 0.10 1 312 29 PHE N N 111.42 0.10 1 313 30 ASN H H 7.81 0.02 1 314 30 ASN HA H 4.91 0.02 1 315 30 ASN HB2 H 2.93 0.02 2 316 30 ASN HB3 H 3.15 0.02 2 317 30 ASN HD21 H 7.76 0.02 1 318 30 ASN HD22 H 6.92 0.02 1 319 30 ASN CA C 52.27 0.10 1 320 30 ASN CB C 38.18 0.10 1 321 30 ASN N N 119.94 0.10 1 322 30 ASN ND2 N 111.42 0.10 1 323 31 THR HB H 4.33 0.02 1 324 31 THR HA H 4.16 0.02 1 325 31 THR HG2 H 1.32 0.02 1 326 31 THR CA C 63.63 0.10 1 327 31 THR CB C 68.68 0.10 1 328 31 THR CG2 C 21.58 0.10 1 329 32 ASP H H 8.29 0.02 1 330 32 ASP HA H 4.68 0.02 1 331 32 ASP HB2 H 2.69 0.02 2 332 32 ASP HB3 H 2.78 0.02 2 333 32 ASP CA C 54.24 0.10 1 334 32 ASP CB C 40.75 0.10 1 335 32 ASP N N 120.25 0.10 1 336 33 ALA H H 7.57 0.02 1 337 33 ALA HA H 4.35 0.02 1 338 33 ALA HB H 1.48 0.02 1 339 33 ALA CA C 51.96 0.10 1 340 33 ALA CB C 19.93 0.10 1 341 33 ALA N N 122.01 0.10 1 342 34 LYS H H 8.49 0.02 1 343 34 LYS HA H 4.52 0.02 1 344 34 LYS HB2 H 1.79 0.02 2 345 34 LYS HB3 H 1.87 0.02 2 346 34 LYS HG2 H 1.41 0.02 2 347 34 LYS HG3 H 1.47 0.02 2 348 34 LYS HD2 H 1.71 0.02 1 349 34 LYS HD3 H 1.71 0.02 1 350 34 LYS HE2 H 3.01 0.02 1 351 34 LYS HE3 H 3.01 0.02 1 352 34 LYS CA C 55.08 0.10 1 353 34 LYS CB C 30.51 0.10 1 354 34 LYS CG C 24.20 0.10 1 355 34 LYS CD C 28.67 0.10 1 356 34 LYS CE C 41.99 0.10 1 357 34 LYS N N 121.35 0.10 1 358 35 VAL H H 7.82 0.02 1 359 35 VAL HA H 3.90 0.02 1 360 35 VAL HB H 2.03 0.02 1 361 35 VAL HG1 H 0.88 0.02 2 362 35 VAL HG2 H 1.08 0.02 2 363 35 VAL CA C 64.47 0.10 1 364 35 VAL CB C 31.84 0.10 1 365 35 VAL CG1 C 20.38 0.10 2 366 35 VAL CG2 C 23.40 0.10 2 367 35 VAL N N 119.89 0.10 1 368 36 ASN H H 8.51 0.02 1 369 36 ASN HA H 4.22 0.02 1 370 36 ASN HB2 H 2.79 0.02 2 371 36 ASN HB3 H 2.83 0.02 2 372 36 ASN HD21 H 7.62 0.02 1 373 36 ASN HD22 H 6.92 0.02 1 374 36 ASN CA C 56.61 0.10 1 375 36 ASN CB C 36.86 0.10 1 376 36 ASN N N 120.05 0.10 1 377 36 ASN ND2 N 112.91 0.10 1 378 37 GLU H H 7.94 0.02 1 379 37 GLU HA H 4.16 0.02 1 380 37 GLU HB2 H 2.13 0.02 1 381 37 GLU HB3 H 2.13 0.02 1 382 37 GLU HG2 H 2.36 0.02 1 383 37 GLU HG3 H 2.36 0.02 1 384 37 GLU CA C 59.05 0.10 1 385 37 GLU CB C 29.20 0.10 1 386 37 GLU CG C 36.46 0.10 1 387 37 GLU N N 119.15 0.10 1 388 38 ARG H H 7.38 0.02 1 389 38 ARG HA H 4.34 0.02 1 390 38 ARG HB2 H 1.81 0.02 2 391 38 ARG HB3 H 2.07 0.02 2 392 38 ARG HG2 H 1.74 0.02 1 393 38 ARG HG3 H 1.74 0.02 1 394 38 ARG HD2 H 3.12 0.02 2 395 38 ARG HD3 H 3.32 0.02 2 396 38 ARG CA C 57.55 0.10 1 397 38 ARG CB C 30.63 0.10 1 398 38 ARG CG C 26.64 0.10 1 399 38 ARG CD C 42.71 0.10 1 400 38 ARG N N 119.48 0.10 1 401 39 ILE H H 8.26 0.02 1 402 39 ILE HA H 3.61 0.02 1 403 39 ILE HB H 1.83 0.02 1 404 39 ILE HG12 H 0.80 0.02 2 405 39 ILE HG13 H 1.87 0.02 2 406 39 ILE HG2 H 0.65 0.02 1 407 39 ILE HD1 H 0.82 0.02 1 408 39 ILE CA C 66.43 0.10 1 409 39 ILE CB C 37.34 0.10 1 410 39 ILE CG1 C 30.01 0.10 1 411 39 ILE CG2 C 16.61 0.10 1 412 39 ILE CD1 C 12.77 0.10 1 413 39 ILE N N 119.95 0.10 1 414 40 ASP H H 7.99 0.02 1 415 40 ASP HA H 4.54 0.02 1 416 40 ASP HB2 H 2.73 0.02 2 417 40 ASP HB3 H 2.91 0.02 2 418 40 ASP CA C 57.56 0.10 1 419 40 ASP CB C 39.84 0.10 1 420 40 ASP N N 119.36 0.10 1 421 41 GLU H H 7.99 0.02 1 422 41 GLU HA H 4.10 0.02 1 423 41 GLU HB2 H 2.23 0.02 1 424 41 GLU HB3 H 2.23 0.02 1 425 41 GLU HG2 H 2.19 0.02 2 426 41 GLU HG3 H 2.46 0.02 2 427 41 GLU CA C 59.48 0.10 1 428 41 GLU CB C 29.19 0.10 1 429 41 GLU CG C 35.83 0.10 1 430 41 GLU N N 122.70 0.10 1 431 42 PHE H H 8.44 0.02 1 432 42 PHE HA H 3.82 0.02 1 433 42 PHE HB2 H 3.25 0.02 1 434 42 PHE HB3 H 3.54 0.02 1 435 42 PHE HD1 H 7.20 0.02 1 436 42 PHE HD2 H 7.20 0.02 1 437 42 PHE CA C 62.07 0.10 1 438 42 PHE CB C 39.76 0.10 1 439 42 PHE CD1 C 131.81 0.10 1 440 42 PHE CD2 C 131.81 0.10 1 441 42 PHE N N 118.89 0.10 1 442 43 VAL H H 9.22 0.02 1 443 43 VAL HA H 3.65 0.02 1 444 43 VAL HB H 2.37 0.02 1 445 43 VAL HG2 H 1.30 0.02 2 446 43 VAL HG1 H 1.08 0.02 2 447 43 VAL CA C 66.45 0.10 1 448 43 VAL CB C 31.08 0.10 1 449 43 VAL CG1 C 22.32 0.10 2 450 43 VAL CG2 C 23.21 0.10 2 451 43 VAL N N 115.99 0.10 1 452 44 SER H H 8.27 0.02 1 453 44 SER HA H 4.05 0.02 1 454 44 SER HB2 H 4.07 0.02 2 455 44 SER HB3 H 4.16 0.02 2 456 44 SER CA C 62.62 0.10 1 457 44 SER CB C 62.59 0.10 1 458 44 SER N N 114.96 0.10 1 459 45 LYS H H 7.73 0.02 1 460 45 LYS HA H 4.16 0.02 1 461 45 LYS HB2 H 1.69 0.02 2 462 45 LYS HB3 H 1.82 0.02 2 463 45 LYS HD2 H 1.43 0.02 2 464 45 LYS HD3 H 1.57 0.02 2 465 45 LYS HG2 H 1.42 0.02 2 466 45 LYS HG3 H 1.73 0.02 2 467 45 LYS HE2 H 2.99 0.02 1 468 45 LYS HE3 H 2.99 0.02 1 469 45 LYS CA C 59.62 0.10 1 470 45 LYS CB C 32.66 0.10 1 471 45 LYS CG C 26.50 0.10 1 472 45 LYS CD C 29.07 0.10 1 473 45 LYS CE C 41.79 0.10 1 474 45 LYS N N 120.73 0.10 1 475 46 ALA H H 8.77 0.02 1 476 46 ALA HA H 3.81 0.02 1 477 46 ALA HB H 1.15 0.02 1 478 46 ALA CA C 54.68 0.10 1 479 46 ALA CB C 17.81 0.10 1 480 46 ALA N N 121.46 0.10 1 481 47 PHE H H 8.84 0.02 1 482 47 PHE HA H 4.26 0.02 1 483 47 PHE HB2 H 3.11 0.02 1 484 47 PHE HB3 H 3.11 0.02 1 485 47 PHE HD1 H 6.73 0.02 1 486 47 PHE HD2 H 6.73 0.02 1 487 47 PHE HE1 H 7.21 0.02 1 488 47 PHE HE2 H 7.21 0.02 1 489 47 PHE CA C 61.09 0.10 1 490 47 PHE CB C 39.52 0.10 1 491 47 PHE CD1 C 131.42 0.10 1 492 47 PHE CD2 C 131.42 0.10 1 493 47 PHE CE1 C 131.04 0.10 1 494 47 PHE CE2 C 131.04 0.10 1 495 47 PHE N N 119.19 0.10 1 496 48 PHE H H 8.10 0.02 1 497 48 PHE HA H 4.18 0.02 1 498 48 PHE HB2 H 3.30 0.02 1 499 48 PHE HB3 H 3.30 0.02 1 500 48 PHE HD1 H 7.46 0.02 1 501 48 PHE HD2 H 7.46 0.02 1 502 48 PHE CA C 60.78 0.10 1 503 48 PHE CB C 38.31 0.10 1 504 48 PHE CD1 C 131.55 0.10 1 505 48 PHE CD2 C 131.55 0.10 1 506 48 PHE N N 119.58 0.10 1 507 49 ALA H H 7.64 0.02 1 508 49 ALA HA H 4.18 0.02 1 509 49 ALA HB H 1.43 0.02 1 510 49 ALA CA C 51.67 0.10 1 511 49 ALA CB C 19.68 0.10 1 512 49 ALA N N 118.22 0.10 1 513 50 ASP H H 7.85 0.02 1 514 50 ASP HA H 4.47 0.02 1 515 50 ASP HB2 H 2.05 0.02 2 516 50 ASP HB3 H 3.10 0.02 2 517 50 ASP CA C 54.49 0.10 1 518 50 ASP CB C 39.63 0.10 1 519 50 ASP N N 117.89 0.10 1 520 51 ILE H H 7.28 0.02 1 521 51 ILE HA H 4.22 0.02 1 522 51 ILE HB H 1.89 0.02 1 523 51 ILE HG12 H 1.24 0.02 2 524 51 ILE HG13 H 1.44 0.02 2 525 51 ILE HG2 H 0.86 0.02 1 526 51 ILE HD1 H 0.66 0.02 1 527 51 ILE CA C 59.26 0.10 1 528 51 ILE CB C 37.10 0.10 1 529 51 ILE CG1 C 26.50 0.10 1 530 51 ILE CG2 C 17.50 0.10 1 531 51 ILE CD1 C 11.30 0.10 1 532 51 ILE N N 113.83 0.10 1 533 52 SER H H 8.56 0.02 1 534 52 SER HA H 4.59 0.02 1 535 52 SER HB2 H 3.86 0.02 2 536 52 SER HB3 H 4.35 0.02 2 537 52 SER CA C 56.55 0.10 1 538 52 SER CB C 65.23 0.10 1 539 52 SER N N 119.38 0.10 1 540 53 VAL H H 8.90 0.02 1 541 53 VAL HA H 3.66 0.02 1 542 53 VAL HB H 2.28 0.02 1 543 53 VAL HG1 H 1.31 0.02 2 544 53 VAL HG2 H 1.11 0.02 2 545 53 VAL CA C 66.81 0.10 1 546 53 VAL CB C 30.90 0.10 1 547 53 VAL CG1 C 23.90 0.10 2 548 53 VAL CG2 C 21.59 0.10 2 549 53 VAL N N 122.26 0.10 1 550 54 SER HA H 3.89 0.02 1 551 54 SER HB2 H 4.07 0.02 1 552 54 SER HB3 H 4.07 0.02 1 553 54 SER CA C 61.88 0.10 1 554 54 SER CB C 61.69 0.10 1 555 55 GLN H H 7.65 0.02 1 556 55 GLN HA H 4.22 0.02 1 557 55 GLN HB2 H 2.02 0.02 2 558 55 GLN HB3 H 2.48 0.02 2 559 55 GLN HG2 H 2.39 0.02 1 560 55 GLN HG3 H 2.39 0.02 1 561 55 GLN HE21 H 7.58 0.02 1 562 55 GLN HE22 H 6.75 0.02 1 563 55 GLN CA C 58.53 0.10 1 564 55 GLN CB C 29.08 0.10 1 565 55 GLN CG C 35.57 0.10 1 566 55 GLN N N 121.19 0.10 1 567 55 GLN NE2 N 112.25 0.10 1 568 56 VAL H H 7.59 0.02 1 569 56 VAL HA H 3.51 0.02 1 570 56 VAL HB H 2.35 0.02 1 571 56 VAL HG1 H 0.80 0.02 2 572 56 VAL HG2 H 1.08 0.02 2 573 56 VAL CA C 66.77 0.10 1 574 56 VAL CB C 30.56 0.10 1 575 56 VAL CG1 C 20.90 0.10 2 576 56 VAL CG2 C 22.36 0.10 2 577 56 VAL N N 120.90 0.10 1 578 57 LEU H H 8.05 0.02 1 579 57 LEU HA H 3.89 0.02 1 580 57 LEU HB2 H 1.70 0.02 2 581 57 LEU HB3 H 1.86 0.02 2 582 57 LEU HG H 1.76 0.02 1 583 57 LEU HD1 H 0.85 0.02 2 584 57 LEU HD2 H 0.82 0.02 2 585 57 LEU CA C 58.64 0.10 1 586 57 LEU CB C 40.76 0.10 1 587 57 LEU CG C 27.56 0.10 1 588 57 LEU CD1 C 24.63 0.10 2 589 57 LEU CD2 C 24.01 0.10 2 590 57 LEU N N 119.07 0.10 1 591 58 GLU H H 7.71 0.02 1 592 58 GLU HA H 3.98 0.02 1 593 58 GLU HB2 H 2.10 0.02 2 594 58 GLU HB3 H 2.18 0.02 2 595 58 GLU HG2 H 2.21 0.02 2 596 58 GLU HG3 H 2.49 0.02 2 597 58 GLU CA C 59.58 0.10 1 598 58 GLU CB C 29.66 0.10 1 599 58 GLU CG C 36.36 0.10 1 600 58 GLU N N 117.30 0.10 1 601 59 ILE H H 7.55 0.02 1 602 59 ILE HA H 3.69 0.02 1 603 59 ILE HB H 1.92 0.02 1 604 59 ILE HG12 H 1.03 0.02 2 605 59 ILE HG13 H 2.00 0.02 2 606 59 ILE HG2 H 0.79 0.02 1 607 59 ILE HD1 H 0.85 0.02 1 608 59 ILE CA C 65.24 0.10 1 609 59 ILE CB C 38.02 0.10 1 610 59 ILE CG1 C 28.88 0.10 1 611 59 ILE CG2 C 16.55 0.10 1 612 59 ILE CD1 C 13.10 0.10 1 613 59 ILE N N 119.98 0.10 1 614 60 HIS H H 7.89 0.02 1 615 60 HIS HA H 4.10 0.02 1 616 60 HIS HB2 H 2.85 0.02 2 617 60 HIS HB3 H 3.39 0.02 2 618 60 HIS HD2 H 6.84 0.02 1 619 60 HIS CA C 61.04 0.10 1 620 60 HIS CB C 31.32 0.10 1 621 60 HIS CD2 C 117.24 0.10 1 622 60 HIS N N 120.08 0.10 1 623 61 VAL H H 8.76 0.02 1 624 61 VAL HA H 3.53 0.02 1 625 61 VAL HB H 2.19 0.02 1 626 61 VAL HG1 H 1.21 0.02 2 627 61 VAL HG2 H 1.04 0.02 2 628 61 VAL CA C 66.66 0.10 1 629 61 VAL CB C 31.54 0.10 1 630 61 VAL CG1 C 22.47 0.10 2 631 61 VAL CG2 C 20.92 0.10 2 632 61 VAL N N 118.39 0.10 1 633 62 GLU H H 8.12 0.02 1 634 62 GLU HA H 4.11 0.02 1 635 62 GLU HB2 H 2.10 0.02 2 636 62 GLU HB3 H 2.18 0.02 2 637 62 GLU HG2 H 2.21 0.02 2 638 62 GLU HG3 H 2.49 0.02 2 639 62 GLU CA C 59.11 0.10 1 640 62 GLU CB C 29.53 0.10 1 641 62 GLU CG C 36.22 0.10 1 642 62 GLU N N 119.92 0.10 1 643 63 LEU H H 7.88 0.02 1 644 63 LEU HA H 4.11 0.02 1 645 63 LEU HB2 H 1.72 0.02 1 646 63 LEU HB3 H 1.72 0.02 1 647 63 LEU HG H 1.17 0.02 1 648 63 LEU HD1 H 0.83 0.02 1 649 63 LEU HD2 H 0.83 0.02 1 650 63 LEU CA C 57.13 0.10 1 651 63 LEU CB C 40.60 0.10 1 652 63 LEU CD1 C 25.71 0.10 2 653 63 LEU CD2 C 23.29 0.10 2 654 63 LEU CG C 26.54 0.10 1 655 63 LEU N N 121.04 0.10 1 656 64 MET H H 8.68 0.02 1 657 64 MET HA H 4.51 0.02 1 658 64 MET HB2 H 2.02 0.02 1 659 64 MET HB3 H 2.02 0.02 1 660 64 MET HG2 H 2.75 0.02 1 661 64 MET HG3 H 2.75 0.02 1 662 64 MET HE H 1.58 0.02 1 663 64 MET CA C 56.85 0.10 1 664 64 MET CB C 32.32 0.10 1 665 64 MET CG C 32.72 0.10 1 666 64 MET CE C 18.77 0.10 1 667 64 MET N N 118.15 0.10 1 668 65 ASP H H 8.26 0.02 1 669 65 ASP HA H 4.52 0.02 1 670 65 ASP HB2 H 2.87 0.02 2 671 65 ASP HB3 H 2.82 0.02 2 672 65 ASP CA C 57.47 0.10 1 673 65 ASP CB C 40.97 0.10 1 674 65 ASP N N 121.13 0.10 1 675 66 THR H H 7.85 0.02 1 676 66 THR HB H 4.41 0.02 1 677 66 THR HA H 4.09 0.02 1 678 66 THR HG2 H 1.31 0.02 1 679 66 THR CA C 66.12 0.10 1 680 66 THR CB C 68.63 0.10 1 681 66 THR CG2 C 21.28 0.10 1 682 66 THR N N 115.50 0.10 1 683 67 PHE H H 8.67 0.02 1 684 67 PHE HA H 4.66 0.02 1 685 67 PHE HB2 H 3.24 0.02 2 686 67 PHE HB3 H 3.42 0.02 2 687 67 PHE HD1 H 7.21 0.02 1 688 67 PHE HD2 H 7.21 0.02 1 689 67 PHE CA C 58.61 0.10 1 690 67 PHE CB C 38.05 0.10 1 691 67 PHE CD1 C 129.83 0.10 1 692 67 PHE CD2 C 129.83 0.10 1 693 67 PHE N N 122.23 0.10 1 694 68 SER H H 8.83 0.02 1 695 68 SER HA H 4.16 0.02 1 696 68 SER HB2 H 4.17 0.02 1 697 68 SER HB3 H 4.17 0.02 1 698 68 SER CA C 61.94 0.10 1 699 68 SER CB C 62.69 0.10 1 700 68 SER N N 115.61 0.10 1 701 69 LYS H H 7.71 0.02 1 702 69 LYS HA H 4.02 0.02 1 703 69 LYS HB2 H 1.99 0.02 1 704 69 LYS HB3 H 1.99 0.02 1 705 69 LYS HG2 H 1.53 0.02 2 706 69 LYS HG3 H 1.70 0.02 2 707 69 LYS HD2 H 1.73 0.02 1 708 69 LYS HD3 H 1.73 0.02 1 709 69 LYS HE2 H 3.05 0.02 1 710 69 LYS HE3 H 3.05 0.02 1 711 69 LYS CA C 59.11 0.10 1 712 69 LYS CB C 32.29 0.10 1 713 69 LYS CG C 25.35 0.10 1 714 69 LYS CD C 28.95 0.10 1 715 69 LYS CE C 42.15 0.10 1 716 69 LYS N N 119.69 0.10 1 717 70 GLN H H 7.67 0.02 1 718 70 GLN HA H 4.16 0.02 1 719 70 GLN HB2 H 2.26 0.02 1 720 70 GLN HB3 H 2.26 0.02 1 721 70 GLN HG2 H 2.44 0.02 2 722 70 GLN HG3 H 2.52 0.02 2 723 70 GLN HE21 H 7.69 0.02 1 724 70 GLN HE22 H 6.62 0.02 1 725 70 GLN CA C 58.07 0.10 1 726 70 GLN CB C 28.18 0.10 1 727 70 GLN CG C 33.15 0.10 1 728 70 GLN N N 118.86 0.10 1 729 70 GLN NE2 N 111.25 0.10 1 730 71 LEU H H 8.35 0.02 1 731 71 LEU HA H 4.07 0.02 1 732 71 LEU HB2 H 1.46 0.02 2 733 71 LEU HB3 H 1.86 0.02 2 734 71 LEU HG H 1.77 0.02 1 735 71 LEU HD1 H 0.87 0.02 2 736 71 LEU HD2 H 0.83 0.02 2 737 71 LEU CA C 57.58 0.10 1 738 71 LEU CB C 40.84 0.10 1 739 71 LEU CG C 26.70 0.10 1 740 71 LEU CD1 C 25.53 0.10 2 741 71 LEU CD2 C 22.73 0.10 2 742 71 LEU N N 119.80 0.10 1 743 72 LYS H H 8.00 0.02 1 744 72 LYS HA H 4.25 0.02 1 745 72 LYS HB2 H 1.95 0.02 1 746 72 LYS HB3 H 1.95 0.02 1 747 72 LYS HG2 H 1.51 0.02 2 748 72 LYS HG3 H 1.66 0.02 2 749 72 LYS HD2 H 1.73 0.02 1 750 72 LYS HD3 H 1.73 0.02 1 751 72 LYS HE2 H 3.04 0.02 1 752 72 LYS HE3 H 3.04 0.02 1 753 72 LYS CA C 58.53 0.10 1 754 72 LYS CB C 32.02 0.10 1 755 72 LYS CG C 24.96 0.10 1 756 72 LYS CD C 28.91 0.10 1 757 72 LYS CE C 41.98 0.10 1 758 72 LYS N N 118.51 0.10 1 759 73 LEU H H 7.77 0.02 1 760 73 LEU HA H 4.23 0.02 1 761 73 LEU HB2 H 1.74 0.02 2 762 73 LEU HB3 H 1.93 0.02 2 763 73 LEU HG H 1.83 0.02 1 764 73 LEU HD1 H 0.97 0.02 2 765 73 LEU HD2 H 0.95 0.02 2 766 73 LEU CA C 56.97 0.10 1 767 73 LEU CB C 41.78 0.10 1 768 73 LEU CG C 26.56 0.10 1 769 73 LEU CD1 C 24.63 0.10 2 770 73 LEU CD2 C 23.33 0.10 2 771 73 LEU N N 121.14 0.10 1 772 74 GLU H H 7.81 0.02 1 773 74 GLU HA H 4.33 0.02 1 774 74 GLU HB2 H 2.04 0.02 2 775 74 GLU HB3 H 2.24 0.02 2 776 74 GLU HG2 H 2.31 0.02 2 777 74 GLU HG3 H 2.49 0.02 2 778 74 GLU CA C 56.24 0.10 1 779 74 GLU CB C 30.44 0.10 1 780 74 GLU CG C 36.29 0.10 1 781 74 GLU N N 116.97 0.10 1 782 75 GLY H H 8.01 0.02 1 783 75 GLY HA2 H 3.93 0.02 2 784 75 GLY HA3 H 4.09 0.02 2 785 75 GLY CA C 45.85 0.10 1 786 75 GLY N N 108.72 0.10 1 787 76 ARG H H 8.04 0.02 1 788 76 ARG HA H 4.55 0.02 1 789 76 ARG HB2 H 1.68 0.02 2 790 76 ARG HB3 H 2.00 0.02 2 791 76 ARG HG2 H 1.68 0.02 1 792 76 ARG HG3 H 1.68 0.02 1 793 76 ARG HD2 H 3.26 0.02 1 794 76 ARG HD3 H 3.26 0.02 1 795 76 ARG CA C 54.83 0.10 1 796 76 ARG CB C 32.30 0.10 1 797 76 ARG CG C 27.15 0.10 1 798 76 ARG CD C 43.41 0.10 1 799 76 ARG N N 119.45 0.10 1 800 77 SER H H 8.20 0.02 1 801 77 SER HA H 4.41 0.02 1 802 77 SER HB2 H 3.89 0.02 2 803 77 SER HB3 H 4.02 0.02 2 804 77 SER CA C 58.18 0.10 1 805 77 SER CB C 63.65 0.10 1 806 77 SER N N 114.88 0.10 1 807 78 GLU H H 8.77 0.02 1 808 78 GLU HA H 4.32 0.02 1 809 78 GLU HB2 H 2.04 0.02 2 810 78 GLU HB3 H 2.26 0.02 2 811 78 GLU HG2 H 2.32 0.02 1 812 78 GLU HG3 H 2.32 0.02 1 813 78 GLU CA C 56.99 0.10 1 814 78 GLU CB C 29.60 0.10 1 815 78 GLU CG C 36.52 0.10 1 816 78 GLU N N 121.88 0.10 1 817 79 ASP H H 8.34 0.02 1 818 79 ASP HA H 4.39 0.02 1 819 79 ASP HB2 H 2.62 0.02 2 820 79 ASP HB3 H 2.72 0.02 2 821 79 ASP CA C 56.04 0.10 1 822 79 ASP CB C 39.82 0.10 1 823 79 ASP N N 121.90 0.10 1 824 80 ILE H H 7.50 0.02 1 825 80 ILE HA H 4.08 0.02 1 826 80 ILE HB H 1.92 0.02 1 827 80 ILE HG12 H 1.26 0.02 2 828 80 ILE HG13 H 1.37 0.02 2 829 80 ILE HG2 H 0.94 0.02 1 830 80 ILE HD1 H 0.90 0.02 1 831 80 ILE CA C 61.99 0.10 1 832 80 ILE CB C 38.13 0.10 1 833 80 ILE CG1 C 27.25 0.10 1 834 80 ILE CG2 C 17.46 0.10 1 835 80 ILE CD1 C 13.60 0.10 1 836 80 ILE N N 117.86 0.10 1 837 81 LEU H H 7.76 0.02 1 838 81 LEU HA H 4.33 0.02 1 839 81 LEU HB2 H 1.73 0.02 1 840 81 LEU HB3 H 1.73 0.02 1 841 81 LEU HG H 1.67 0.02 1 842 81 LEU HD1 H 0.73 0.02 2 843 81 LEU HD2 H 0.91 0.02 2 844 81 LEU CA C 55.87 0.10 1 845 81 LEU CB C 40.63 0.10 1 846 81 LEU CG C 26.88 0.10 1 847 81 LEU CD1 C 22.25 0.10 2 848 81 LEU CD2 C 24.79 0.10 2 849 81 LEU N N 119.48 0.10 1 850 82 LEU H H 7.61 0.02 1 851 82 LEU HA H 4.38 0.02 1 852 82 LEU HB2 H 1.83 0.02 1 853 82 LEU HB3 H 1.83 0.02 1 854 82 LEU HG H 1.75 0.02 1 855 82 LEU HD1 H 1.06 0.02 2 856 82 LEU HD2 H 1.10 0.02 2 857 82 LEU CA C 55.61 0.10 1 858 82 LEU CB C 40.67 0.10 1 859 82 LEU CG C 26.94 0.10 1 860 82 LEU CD1 C 23.01 0.10 2 861 82 LEU CD2 C 25.47 0.10 2 862 82 LEU N N 120.04 0.10 1 863 83 ASP H H 7.63 0.02 1 864 83 ASP HA H 4.63 0.02 1 865 83 ASP HB2 H 2.47 0.02 2 866 83 ASP HB3 H 2.73 0.02 2 867 83 ASP CA C 55.17 0.10 1 868 83 ASP CB C 39.61 0.10 1 869 83 ASP N N 119.46 0.10 1 870 84 TYR HA H 4.81 0.02 1 871 84 TYR HB2 H 3.27 0.02 2 872 84 TYR HB3 H 3.41 0.02 2 873 84 TYR HD1 H 7.43 0.02 1 874 84 TYR HD2 H 7.43 0.02 1 875 84 TYR HE1 H 7.01 0.02 1 876 84 TYR HE2 H 7.01 0.02 1 877 84 TYR CA C 59.83 0.10 1 878 84 TYR CB C 36.50 0.10 1 879 84 TYR CD1 C 132.27 0.10 1 880 84 TYR CD2 C 132.27 0.10 1 881 84 TYR CE1 C 118.51 0.10 1 882 84 TYR CE2 C 118.51 0.10 1 883 85 ARG H H 8.28 0.02 1 884 85 ARG HA H 3.96 0.02 1 885 85 ARG HB2 H 1.71 0.02 1 886 85 ARG HB3 H 1.71 0.02 1 887 85 ARG HG2 H 1.63 0.02 1 888 85 ARG HG3 H 1.63 0.02 1 889 85 ARG CA C 60.13 0.10 1 890 85 ARG CB C 29.96 0.10 1 891 85 ARG CG C 28.77 0.10 1 892 85 ARG CD C 43.76 0.10 1 893 85 ARG N N 119.94 0.10 1 894 86 LEU H H 7.87 0.02 1 895 86 LEU HA H 4.03 0.02 1 896 86 LEU HB2 H 1.80 0.02 2 897 86 LEU HB3 H 2.10 0.02 2 898 86 LEU HG H 1.85 0.02 1 899 86 LEU HD1 H 1.23 0.02 2 900 86 LEU HD2 H 1.00 0.02 2 901 86 LEU CA C 57.74 0.10 1 902 86 LEU CB C 41.04 0.10 1 903 86 LEU CG C 27.12 0.10 1 904 86 LEU CD1 C 24.44 0.10 2 905 86 LEU CD2 C 22.35 0.10 2 906 86 LEU N N 116.72 0.10 1 907 87 THR H H 6.60 0.02 1 908 87 THR HB H 4.08 0.02 1 909 87 THR HA H 2.77 0.02 1 910 87 THR HG2 H 0.65 0.02 1 911 87 THR CA C 65.74 0.10 1 912 87 THR CB C 68.04 0.10 1 913 87 THR CG2 C 22.39 0.10 1 914 87 THR N N 115.89 0.10 1 915 88 LEU H H 7.03 0.02 1 916 88 LEU HA H 4.01 0.02 1 917 88 LEU HB2 H 0.97 0.02 2 918 88 LEU HB3 H 1.59 0.02 2 919 88 LEU HG H 1.23 0.02 1 920 88 LEU HD2 H 0.68 0.02 2 921 88 LEU HD1 H 0.42 0.02 2 922 88 LEU CA C 57.41 0.10 1 923 88 LEU CB C 40.88 0.10 1 924 88 LEU CD1 C 24.97 0.10 2 925 88 LEU CD2 C 22.05 0.10 2 926 88 LEU CG C 26.09 0.10 1 927 88 LEU N N 120.57 0.10 1 928 89 ILE H H 7.76 0.02 1 929 89 ILE HA H 3.31 0.02 1 930 89 ILE HB H 1.83 0.02 1 931 89 ILE HG12 H 0.66 0.02 2 932 89 ILE HG13 H 1.81 0.02 2 933 89 ILE HG2 H 0.79 0.02 1 934 89 ILE HD1 H 0.79 0.02 1 935 89 ILE CA C 65.89 0.10 1 936 89 ILE CB C 37.71 0.10 1 937 89 ILE CG1 C 30.93 0.10 1 938 89 ILE CG2 C 16.85 0.10 1 939 89 ILE CD1 C 13.24 0.10 1 940 89 ILE N N 117.44 0.10 1 941 90 ASP H H 7.69 0.02 1 942 90 ASP HA H 4.47 0.02 1 943 90 ASP HB2 H 2.95 0.02 1 944 90 ASP HB3 H 2.95 0.02 1 945 90 ASP CA C 56.60 0.10 1 946 90 ASP CB C 40.80 0.10 1 947 90 ASP N N 119.22 0.10 1 948 91 VAL H H 8.33 0.02 1 949 91 VAL HA H 3.59 0.02 1 950 91 VAL HB H 2.21 0.02 1 951 91 VAL HG2 H 0.75 0.02 2 952 91 VAL HG1 H 0.98 0.02 2 953 91 VAL CA C 67.81 0.10 1 954 91 VAL CB C 31.24 0.10 1 955 91 VAL CG1 C 22.86 0.10 2 956 91 VAL CG2 C 21.93 0.10 2 957 91 VAL N N 118.92 0.10 1 958 92 ILE H H 8.82 0.02 1 959 92 ILE HA H 3.94 0.02 1 960 92 ILE HB H 2.05 0.02 1 961 92 ILE HG12 H 1.40 0.02 2 962 92 ILE HG13 H 1.76 0.02 2 963 92 ILE HG2 H 1.00 0.02 1 964 92 ILE HD1 H 0.77 0.02 1 965 92 ILE CA C 65.79 0.10 1 966 92 ILE CB C 37.13 0.10 1 967 92 ILE CG1 C 27.77 0.10 1 968 92 ILE CG2 C 18.10 0.10 1 969 92 ILE CD1 C 13.52 0.10 1 970 92 ILE N N 116.14 0.10 1 971 93 ALA H H 9.32 0.02 1 972 93 ALA HA H 4.05 0.02 1 973 93 ALA HB H 1.54 0.02 1 974 93 ALA CA C 55.96 0.10 1 975 93 ALA CB C 17.67 0.10 1 976 93 ALA N N 124.11 0.10 1 977 94 HIS H H 7.89 0.02 1 978 94 HIS HA H 4.28 0.02 1 979 94 HIS HB2 H 3.20 0.02 1 980 94 HIS HB3 H 3.20 0.02 1 981 94 HIS CA C 60.40 0.10 1 982 94 HIS CB C 29.69 0.10 1 983 94 HIS N N 115.50 0.10 1 984 95 LEU H H 8.51 0.02 1 985 95 LEU HA H 4.05 0.02 1 986 95 LEU HB2 H 1.66 0.02 2 987 95 LEU HB3 H 2.13 0.02 2 988 95 LEU HG H 1.61 0.02 1 989 95 LEU HD1 H 1.02 0.02 2 990 95 LEU HD2 H 0.99 0.02 2 991 95 LEU CA C 57.88 0.10 1 992 95 LEU CB C 42.68 0.10 1 993 95 LEU CG C 26.80 0.10 1 994 95 LEU CD1 C 25.60 0.10 2 995 95 LEU CD2 C 23.43 0.10 2 996 95 LEU N N 122.20 0.10 1 997 96 CYS H H 9.21 0.02 1 998 96 CYS HA H 4.57 0.02 1 999 96 CYS HB2 H 3.48 0.02 2 1000 96 CYS HB3 H 3.61 0.02 2 1001 96 CYS CA C 60.71 0.10 1 1002 96 CYS CB C 45.19 0.10 1 1003 96 CYS N N 116.14 0.10 1 1004 97 GLU H H 7.90 0.02 1 1005 97 GLU HA H 4.50 0.02 1 1006 97 GLU HB2 H 2.01 0.02 2 1007 97 GLU HB3 H 2.13 0.02 2 1008 97 GLU HG2 H 2.28 0.02 2 1009 97 GLU HG3 H 2.48 0.02 2 1010 97 GLU CA C 57.79 0.10 1 1011 97 GLU CB C 29.29 0.10 1 1012 97 GLU CG C 35.40 0.10 1 1013 97 GLU N N 119.62 0.10 1 1014 98 MET H H 7.32 0.02 1 1015 98 MET HA H 3.97 0.02 1 1016 98 MET HB2 H 1.67 0.02 2 1017 98 MET HB3 H 1.91 0.02 2 1018 98 MET HG2 H 2.01 0.02 2 1019 98 MET HG3 H 2.09 0.02 2 1020 98 MET HE H 1.60 0.02 1 1021 98 MET CA C 58.44 0.10 1 1022 98 MET CB C 30.73 0.10 1 1023 98 MET CG C 32.11 0.10 1 1024 98 MET CE C 16.81 0.10 1 1025 98 MET N N 119.22 0.10 1 1026 99 TYR H H 7.83 0.02 1 1027 99 TYR HA H 4.65 0.02 1 1028 99 TYR HB2 H 3.12 0.02 2 1029 99 TYR HB3 H 3.45 0.02 2 1030 99 TYR HD1 H 7.33 0.02 1 1031 99 TYR HD2 H 7.33 0.02 1 1032 99 TYR HE1 H 6.80 0.02 1 1033 99 TYR HE2 H 6.80 0.02 1 1034 99 TYR CA C 59.91 0.10 1 1035 99 TYR CB C 37.53 0.10 1 1036 99 TYR CD1 C 131.80 0.10 1 1037 99 TYR CD2 C 131.80 0.10 1 1038 99 TYR CE1 C 117.97 0.10 1 1039 99 TYR CE2 C 117.97 0.10 1 1040 99 TYR N N 117.08 0.10 1 1041 100 ARG H H 8.20 0.02 1 1042 100 ARG HA H 3.39 0.02 1 1043 100 ARG HB2 H 1.10 0.02 2 1044 100 ARG HB3 H 1.72 0.02 2 1045 100 ARG HG2 H 1.00 0.02 1 1046 100 ARG HG3 H 1.00 0.02 1 1047 100 ARG HD2 H 2.90 0.02 2 1048 100 ARG HD3 H 3.09 0.02 2 1049 100 ARG CA C 59.87 0.10 1 1050 100 ARG CB C 30.09 0.10 1 1051 100 ARG CG C 27.75 0.10 1 1052 100 ARG CD C 42.78 0.10 1 1053 100 ARG N N 118.71 0.10 1 1054 101 ARG H H 7.98 0.02 1 1055 101 ARG HA H 4.12 0.02 1 1056 101 ARG HB2 H 1.87 0.02 2 1057 101 ARG HB3 H 1.94 0.02 2 1058 101 ARG HG2 H 1.69 0.02 2 1059 101 ARG HG3 H 1.82 0.02 2 1060 101 ARG HD2 H 3.14 0.02 2 1061 101 ARG HD3 H 3.18 0.02 2 1062 101 ARG CA C 57.72 0.10 1 1063 101 ARG CB C 29.94 0.10 1 1064 101 ARG CG C 27.46 0.10 1 1065 101 ARG CD C 43.41 0.10 1 1066 101 ARG N N 115.47 0.10 1 1067 102 SER H H 7.60 0.02 1 1068 102 SER HA H 4.56 0.02 1 1069 102 SER HB2 H 4.25 0.02 1 1070 102 SER HB3 H 4.25 0.02 1 1071 102 SER CA C 59.08 0.10 1 1072 102 SER CB C 64.07 0.10 1 1073 102 SER N N 114.00 0.10 1 1074 103 ILE H H 7.14 0.02 1 1075 103 ILE HA H 4.31 0.02 1 1076 103 ILE HB H 1.90 0.02 1 1077 103 ILE HG12 H 1.13 0.02 2 1078 103 ILE HG13 H 1.99 0.02 2 1079 103 ILE HG2 H 1.03 0.02 1 1080 103 ILE HD1 H 1.14 0.02 1 1081 103 ILE CA C 59.42 0.10 1 1082 103 ILE CB C 38.97 0.10 1 1083 103 ILE CG1 C 27.23 0.10 1 1084 103 ILE CG2 C 16.63 0.10 1 1085 103 ILE CD1 C 14.45 0.10 1 1086 103 ILE N N 122.19 0.10 1 1087 104 PRO HA H 4.56 0.02 1 1088 104 PRO HB2 H 2.07 0.02 2 1089 104 PRO HB3 H 2.30 0.02 2 1090 104 PRO HG2 H 2.26 0.02 2 1091 104 PRO HG3 H 2.10 0.02 2 1092 104 PRO HD2 H 4.10 0.02 2 1093 104 PRO HD3 H 3.82 0.02 2 1094 104 PRO CA C 62.90 0.10 1 1095 104 PRO CB C 31.06 0.10 1 1096 104 PRO CG C 27.36 0.10 1 1097 104 PRO CD C 50.67 0.10 1 1098 105 ARG H H 8.25 0.02 1 1099 105 ARG HA H 4.56 0.02 1 1100 105 ARG HB2 H 1.75 0.02 2 1101 105 ARG HB3 H 1.88 0.02 2 1102 105 ARG HG2 H 1.64 0.02 1 1103 105 ARG HG3 H 1.64 0.02 1 1104 105 ARG HD2 H 3.15 0.02 1 1105 105 ARG HD3 H 3.15 0.02 1 1106 105 ARG CA C 54.76 0.10 1 1107 105 ARG CB C 31.80 0.10 1 1108 105 ARG CG C 26.40 0.10 1 1109 105 ARG CD C 43.12 0.10 1 1110 105 ARG N N 122.49 0.10 1 1111 106 GLU H H 8.39 0.02 1 1112 106 GLU HA H 4.40 0.02 1 1113 106 GLU HB2 H 1.98 0.02 2 1114 106 GLU HB3 H 2.09 0.02 2 1115 106 GLU HG2 H 2.28 0.02 1 1116 106 GLU HG3 H 2.28 0.02 1 1117 106 GLU CA C 56.36 0.10 1 1118 106 GLU CB C 30.11 0.10 1 1119 106 GLU CG C 36.08 0.10 1 1120 106 GLU N N 122.07 0.10 1 1121 107 VAL H H 7.70 0.02 1 1122 107 VAL HA H 4.09 0.02 1 1123 107 VAL HB H 2.12 0.02 1 1124 107 VAL HG1 H 0.91 0.02 2 1125 107 VAL HG2 H 0.93 0.02 2 1126 107 VAL CA C 63.28 0.10 1 1127 107 VAL CB C 33.08 0.10 1 1128 107 VAL CG1 C 19.83 0.10 2 1129 107 VAL CG2 C 21.35 0.10 2 1130 107 VAL N N 124.94 0.10 1 stop_ save_