data_7226 #Corrected using PDB structure: 2HGAA # #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 # 58 N HA 4.62 5.38 # 79 T HA 5.99 5.13 # 98 A HA 4.41 3.48 #107 H HA 4.68 3.95 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 57 S N 113.59 125.10 # 93 N N 113.29 124.05 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.08 0.07 0.10 N/A -0.21 0.01 # #bmr7226.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7226.str file): #HA CA CB CO N HN #N/A +0.09 +0.09 N/A -0.21 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.16 +/-0.20 N/A +/-0.45 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.706 0.972 0.996 N/A 0.779 0.568 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.169 0.798 0.969 N/A 2.090 0.340 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Conserved protein MTH1368, Northeast Structural Genomics Consortium Target TT821A ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu G. . . 2 Lin Y. . . 3 Parish D. . . 4 Shen Y. . . 5 Sukumaran D. . . 6 Yee A. . . 7 Semesi A. . . 8 Arrowsmith C. . . 9 Szyperski T. . . stop_ _BMRB_accession_number 7226 _BMRB_flat_file_name bmr7226.str _Entry_type new _Submission_date 2006-07-14 _Accession_date 2006-07-26 _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' 593 '15N chemical shifts' 106 '13C chemical shifts' 341 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of Conserved protein MTH1368, Northeast Structural Genomics Consortium Target TT821A ; _Citation_status submitted _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu G. . . 2 Lin Y. . . 3 Parish D. . . 4 Shen Y. . . 5 Sukumaran D. . . 6 Yee A. . . 7 Semesi A. . . 8 Arrowsmith C. . . 9 Szyperski T. . . stop_ _Journal_abbreviation ? _Journal_volume ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "Conserved protein MTH1368" "GFT NMR" "STRUCTURAL GENOMICS" "PSI" "PROTEIN STRUCTURE INITIATIVE" "NORTHEAST STRUCTURAL GENOMICS CONSORTIUM" "NESG" "Hydrolase" "Metal-binding" "Metalloprotease" "Protease" "Transmembrane" "Zinc b" stop_ save_ ################################## # Molecular system description # ################################## save_system_MTH1368 _Saveframe_category molecular_system _Mol_system_name "Conserved protein MTH1368" _Abbreviation_common "Conserved protein MTH1368" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Conserved protein MTH1368" $MTH1368 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2HGA ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_MTH1368 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Conserved protein MTH1368" _Name_variant . _Abbreviation_common "Conserved protein MTH1368" _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GHQPDGVQIDSVVPGSPASK VLTPGLVIESINGMPTSNLT TYSAALKTISVGEVINITTD QGTFHLKTGRNPNNSSRAYM GIRTSNHLRVRDSVASVLGD TLPFA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 HIS 23 GLN 24 PRO 25 ASP 26 GLY 27 VAL 28 GLN 29 ILE 30 ASP 31 SER 32 VAL 33 VAL 34 PRO 35 GLY 36 SER 37 PRO 38 ALA 39 SER 40 LYS 41 VAL 42 LEU 43 THR 44 PRO 45 GLY 46 LEU 47 VAL 48 ILE 49 GLU 50 SER 51 ILE 52 ASN 53 GLY 54 MET 55 PRO 56 THR 57 SER 58 ASN 59 LEU 60 THR 61 THR 62 TYR 63 SER 64 ALA 65 ALA 66 LEU 67 LYS 68 THR 69 ILE 70 SER 71 VAL 72 GLY 73 GLU 74 VAL 75 ILE 76 ASN 77 ILE 78 THR 79 THR 80 ASP 81 GLN 82 GLY 83 THR 84 PHE 85 HIS 86 LEU 87 LYS 88 THR 89 GLY 90 ARG 91 ASN 92 PRO 93 ASN 94 ASN 95 SER 96 SER 97 ARG 98 ALA 99 TYR 100 MET 101 GLY 102 ILE 103 ARG 104 THR 105 SER 106 ASN 107 HIS 108 LEU 109 ARG 110 VAL 111 ARG 112 ASP 113 SER 114 VAL 115 ALA 116 SER 117 VAL 118 LEU 119 GLY 120 ASP 121 THR 122 LEU 123 PRO 124 PHE 125 ALA stop_ _Sequence_homology_query_date 2010-03-06 _Sequence_homology_query_revised_last_date 2010-03-06 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 2HGA "Solution Nmr Structure Of Conserved Protein Mth1368, Northeast Structural Genomics Consortium Target Tt821a" 100.00 125 100.00 100.00 4.58e-66 GB AAB85845 "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" 82.40 389 100.00 100.00 2.36e-54 REF NP_276484 "hypothetical protein MTH1368 [Methanothermobacter thermautotrophicus str. Delta H]" 82.40 389 100.00 100.00 2.36e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MTH1368 "Methanobacterium thermoautotrophicum" 145262 Archaea . Methanobacterium thermoautotrophicum 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 $MTH1368 'recombinant technology' "Escherichia 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 $MTH1368 0.5 mM "[U-15N; U-13C]" "TRIS BUFFER" ? mM . NaCl2 200 mM . ZnSO4 10 uM . NaN3 0.01 % . bezamidine 1 mM . inhibitor 1 x . H2O 93 % . D2O 7 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details Varian save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details "Delaglio, F." save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 1.15.1 loop_ _Task "data analysis" stop_ _Details "MOSELEY, H." save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AUTOSTRUCTURE _Version 2.0 loop_ _Task "data analysis" stop_ _Details "HUANG, Y.J." save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task "structure solution" stop_ _Details GUNTERT save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details ; BRUNGER, ADAMS, CLORE, DELANO, GROS, GROSSE-KUNSTLEVE, JIANG, KUSZEWSKI, NILGES, PANNU, READ, RICE, SIMONSON, WARREN. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY 3D HNCACB 3D CBCACONH GFT (4,3)D HABCAB(CO)NHN GFT (4,3)D HCCH ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . n/a temperature 288 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 "Conserved protein MTH1368" 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 HE H 1.81 0.01 1 2 1 MET CE C 16.79 0.5 1 3 2 GLY CA C 45.39 0.5 1 4 2 GLY HA2 H 3.67 0.01 2 5 2 GLY HA3 H 4.11 0.01 2 6 3 SER N N 115.09 0.5 1 7 3 SER H H 7.70 0.01 1 8 15 GLU N N 120.79 0.5 1 9 15 GLU H H 8.56 0.01 1 10 15 GLU CA C 56.99 0.5 1 11 15 GLU HA H 4.07 0.01 1 12 15 GLU CB C 29.79 0.5 1 13 15 GLU HB2 H 1.82 0.01 2 14 15 GLU HB3 H 1.91 0.01 2 15 15 GLU CG C 36.09 0.5 1 16 15 GLU HG2 H 2.14 0.01 1 17 15 GLU HG3 H 2.14 0.01 1 18 16 ASN N N 118.39 0.5 1 19 16 ASN H H 8.31 0.01 1 20 16 ASN CA C 53.09 0.5 1 21 16 ASN HA H 4.53 0.01 1 22 16 ASN CB C 38.39 0.5 1 23 16 ASN HB2 H 2.59 0.01 2 24 16 ASN HB3 H 2.67 0.01 2 25 16 ASN ND2 N 112.60 0.5 1 26 16 ASN HD21 H 7.56 0.01 2 27 16 ASN HD22 H 6.88 0.01 2 28 17 LEU N N 121.59 0.5 1 29 17 LEU H H 8.00 0.01 1 30 17 LEU CA C 55.39 0.5 1 31 17 LEU HA H 4.09 0.01 1 32 17 LEU CB C 41.99 0.5 1 33 17 LEU HB2 H 1.22 0.01 2 34 17 LEU HB3 H 1.35 0.01 2 35 17 LEU CG C 26.69 0.5 1 36 17 LEU HG H 1.34 0.01 1 37 17 LEU HD1 H 0.73 0.01 2 38 17 LEU HD2 H 0.66 0.01 2 39 17 LEU CD1 C 24.99 0.5 1 40 17 LEU CD2 C 23.09 0.5 1 41 18 TYR N N 118.99 0.5 1 42 18 TYR H H 7.96 0.01 1 43 18 TYR CA C 57.69 0.5 1 44 18 TYR HA H 4.38 0.01 1 45 18 TYR CB C 38.29 0.5 1 46 18 TYR HB2 H 2.74 0.01 2 47 18 TYR HB3 H 2.84 0.01 2 48 18 TYR HD1 H 6.88 0.01 1 49 18 TYR HD2 H 6.88 0.01 1 50 18 TYR HE1 H 6.65 0.01 1 51 18 TYR HE2 H 6.65 0.01 1 52 18 TYR CD1 C 131.99 0.5 1 53 18 TYR CE1 C 117.39 0.5 1 54 19 PHE N N 120.89 0.5 1 55 19 PHE H H 7.96 0.01 1 56 19 PHE CA C 57.59 0.5 1 57 19 PHE HA H 4.42 0.01 1 58 19 PHE CB C 39.19 0.5 1 59 19 PHE HB2 H 2.88 0.01 2 60 19 PHE HB3 H 2.94 0.01 2 61 19 PHE HD1 H 7.08 0.01 1 62 19 PHE HD2 H 7.08 0.01 1 63 19 PHE HE1 H 7.17 0.01 1 64 19 PHE HE2 H 7.17 0.01 1 65 19 PHE CD1 C 130.89 0.5 1 66 19 PHE CE1 C 130.79 0.5 1 67 19 PHE CZ C 130.89 0.5 1 68 19 PHE HZ H 7.26 0.01 1 69 20 GLN N N 121.79 0.5 1 70 20 GLN H H 8.21 0.01 1 71 20 GLN CA C 55.79 0.5 1 72 20 GLN HA H 4.11 0.01 1 73 20 GLN CB C 29.09 0.5 1 74 20 GLN HB2 H 1.78 0.01 2 75 20 GLN HB3 H 1.94 0.01 2 76 20 GLN CG C 33.59 0.5 1 77 20 GLN HG2 H 2.15 0.01 1 78 20 GLN HG3 H 2.15 0.01 1 79 20 GLN NE2 N 112.30 0.5 1 80 20 GLN HE21 H 7.41 0.01 2 81 20 GLN HE22 H 6.79 0.01 2 82 21 GLY N N 108.49 0.5 1 83 21 GLY H H 7.73 0.01 1 84 21 GLY CA C 45.19 0.5 1 85 21 GLY HA2 H 3.83 0.01 2 86 21 GLY HA3 H 3.92 0.01 2 87 23 GLN CG C 33.19 0.5 1 88 23 GLN HG2 H 2.20 0.01 1 89 23 GLN HG3 H 2.20 0.01 1 90 23 GLN NE2 N 112.20 0.5 1 91 23 GLN HE21 H 7.47 0.01 2 92 23 GLN HE22 H 6.85 0.01 2 93 24 PRO CD C 50.49 0.5 1 94 24 PRO CA C 63.09 0.5 1 95 24 PRO HA H 4.73 0.01 1 96 24 PRO CB C 32.89 0.5 1 97 24 PRO HB2 H 2.20 0.01 2 98 24 PRO HB3 H 2.21 0.01 2 99 24 PRO CG C 30.19 0.5 1 100 24 PRO HG2 H 1.81 0.01 2 101 24 PRO HG3 H 1.96 0.01 2 102 24 PRO HD2 H 3.60 0.01 2 103 24 PRO HD3 H 3.71 0.01 2 104 25 ASP N N 123.29 0.5 1 105 25 ASP H H 8.77 0.01 1 106 25 ASP CA C 52.89 0.5 1 107 25 ASP HA H 4.77 0.01 1 108 25 ASP CB C 41.29 0.5 1 109 25 ASP HB2 H 2.71 0.01 2 110 25 ASP HB3 H 2.45 0.01 2 111 26 GLY N N 108.89 0.5 1 112 26 GLY H H 7.94 0.01 1 113 26 GLY CA C 44.09 0.5 1 114 26 GLY HA2 H 4.03 0.01 2 115 26 GLY HA3 H 4.42 0.01 2 116 27 VAL N N 111.79 0.5 1 117 27 VAL H H 7.93 0.01 1 118 27 VAL CA C 58.59 0.5 1 119 27 VAL HA H 4.77 0.01 1 120 27 VAL CB C 33.49 0.5 1 121 27 VAL HB H 1.44 0.01 1 122 27 VAL HG1 H 0.28 0.01 2 123 27 VAL HG2 H 0.34 0.01 2 124 27 VAL CG1 C 21.09 0.5 1 125 27 VAL CG2 C 19.49 0.5 1 126 28 GLN N N 124.39 0.5 1 127 28 GLN H H 9.06 0.01 1 128 28 GLN CA C 53.49 0.5 1 129 28 GLN HA H 4.79 0.01 1 130 28 GLN CB C 31.19 0.5 1 131 28 GLN HB2 H 1.55 0.01 2 132 28 GLN HB3 H 1.85 0.01 2 133 28 GLN CG C 33.69 0.5 1 134 28 GLN HG2 H 1.98 0.01 2 135 28 GLN HG3 H 1.78 0.01 2 136 28 GLN NE2 N 112.80 0.5 1 137 28 GLN HE21 H 7.83 0.01 2 138 28 GLN HE22 H 6.69 0.01 2 139 29 ILE N N 120.39 0.5 1 140 29 ILE H H 8.48 0.01 1 141 29 ILE CA C 61.89 0.5 1 142 29 ILE HA H 3.82 0.01 1 143 29 ILE CB C 37.39 0.5 1 144 29 ILE HB H 1.79 0.01 1 145 29 ILE HG2 H 0.43 0.01 1 146 29 ILE CG2 C 17.69 0.5 1 147 29 ILE CG1 C 26.69 0.5 1 148 29 ILE HG12 H 1.67 0.01 2 149 29 ILE HG13 H 1.61 0.01 2 150 29 ILE HD1 H 0.64 0.01 1 151 29 ILE CD1 C 15.49 0.5 1 152 30 ASP N N 131.59 0.5 1 153 30 ASP H H 9.24 0.01 1 154 30 ASP CA C 56.09 0.5 1 155 30 ASP HA H 4.54 0.01 1 156 30 ASP CB C 41.69 0.5 1 157 30 ASP HB2 H 2.52 0.01 2 158 30 ASP HB3 H 2.12 0.01 2 159 31 SER N N 108.49 0.5 1 160 31 SER H H 7.48 0.01 1 161 31 SER CA C 57.29 0.5 1 162 31 SER HA H 4.30 0.01 1 163 31 SER CB C 63.89 0.5 1 164 31 SER HB2 H 3.61 0.01 2 165 31 SER HB3 H 3.79 0.01 2 166 32 VAL N N 119.39 0.5 1 167 32 VAL H H 8.55 0.01 1 168 32 VAL CA C 59.99 0.5 1 169 32 VAL HA H 4.43 0.01 1 170 32 VAL CB C 34.19 0.5 1 171 32 VAL HB H 1.63 0.01 1 172 32 VAL HG1 H 0.49 0.01 2 173 32 VAL HG2 H 0.40 0.01 2 174 32 VAL CG1 C 20.79 0.5 1 175 32 VAL CG2 C 20.49 0.5 1 176 33 VAL N N 130.09 0.5 1 177 33 VAL H H 8.92 0.01 1 178 33 VAL CA C 60.69 0.5 1 179 33 VAL HA H 4.02 0.01 1 180 33 VAL CB C 32.69 0.5 1 181 33 VAL HB H 1.77 0.01 1 182 33 VAL HG1 H 0.98 0.01 2 183 33 VAL HG2 H 0.81 0.01 2 184 33 VAL CG1 C 20.09 0.5 1 185 33 VAL CG2 C 20.99 0.5 1 186 34 PRO CD C 51.49 0.5 1 187 34 PRO CA C 63.49 0.5 1 188 34 PRO HA H 4.34 0.01 1 189 34 PRO CB C 31.49 0.5 1 190 34 PRO HB2 H 1.85 0.01 2 191 34 PRO HB3 H 2.26 0.01 2 192 34 PRO CG C 27.39 0.5 1 193 34 PRO HG2 H 1.95 0.01 2 194 34 PRO HG3 H 2.09 0.01 2 195 34 PRO HD2 H 3.63 0.01 2 196 34 PRO HD3 H 4.13 0.01 2 197 35 GLY CA C 44.99 0.5 1 198 35 GLY HA2 H 3.80 0.01 2 199 36 SER N N 120.69 0.5 1 200 36 SER H H 7.86 0.01 1 201 36 SER CA C 59.69 0.5 1 202 36 SER HA H 4.21 0.01 1 203 36 SER CB C 64.79 0.5 1 204 36 SER HB2 H 3.74 0.01 2 205 36 SER HB3 H 3.77 0.01 2 206 37 PRO CD C 50.69 0.5 1 207 37 PRO CA C 66.09 0.5 1 208 37 PRO HA H 4.26 0.01 1 209 37 PRO CB C 32.09 0.5 1 210 37 PRO HB2 H 1.80 0.01 2 211 37 PRO HB3 H 2.73 0.01 2 212 37 PRO CG C 27.39 0.5 1 213 37 PRO HG2 H 1.78 0.01 2 214 37 PRO HG3 H 2.05 0.01 2 215 37 PRO HD2 H 3.59 0.01 2 216 37 PRO HD3 H 3.70 0.01 2 217 38 ALA N N 114.19 0.5 1 218 38 ALA H H 8.10 0.01 1 219 38 ALA CA C 53.59 0.5 1 220 38 ALA HA H 3.78 0.01 1 221 38 ALA HB H 0.98 0.01 1 222 38 ALA CB C 20.59 0.5 1 223 39 SER N N 114.79 0.5 1 224 39 SER H H 7.75 0.01 1 225 39 SER CA C 61.19 0.5 1 226 39 SER HA H 3.89 0.01 1 227 39 SER CB C 62.79 0.5 1 228 39 SER HB2 H 3.99 0.01 2 229 39 SER HB3 H 4.02 0.01 2 230 40 LYS CA C 56.89 0.5 1 231 40 LYS HA H 4.26 0.01 1 232 40 LYS CB C 32.19 0.5 1 233 40 LYS HB2 H 1.82 0.01 2 234 40 LYS HB3 H 2.01 0.01 2 235 40 LYS CG C 25.29 0.5 1 236 40 LYS HG2 H 1.35 0.01 2 237 40 LYS HG3 H 1.42 0.01 2 238 40 LYS CD C 28.59 0.5 1 239 40 LYS HD2 H 1.60 0.01 1 240 40 LYS HD3 H 1.60 0.01 1 241 40 LYS CE C 41.89 0.5 1 242 40 LYS HE2 H 2.88 0.01 1 243 40 LYS HE3 H 2.88 0.01 1 244 41 VAL N N 114.59 0.5 1 245 41 VAL H H 7.40 0.01 1 246 41 VAL CA C 63.09 0.5 1 247 41 VAL HA H 4.22 0.01 1 248 41 VAL CB C 36.19 0.5 1 249 41 VAL HB H 1.68 0.01 1 250 41 VAL HG1 H 0.90 0.01 2 251 41 VAL HG2 H 0.87 0.01 2 252 41 VAL CG1 C 21.79 0.5 1 253 41 VAL CG2 C 20.29 0.5 1 254 42 LEU N N 116.29 0.5 1 255 42 LEU H H 8.22 0.01 1 256 42 LEU CA C 52.69 0.5 1 257 42 LEU HA H 3.94 0.01 1 258 42 LEU CB C 43.19 0.5 1 259 42 LEU HB2 H 1.27 0.01 2 260 42 LEU HB3 H 0.87 0.01 2 261 42 LEU CG C 26.69 0.5 1 262 42 LEU HG H 1.25 0.01 1 263 42 LEU HD1 H 0.55 0.01 2 264 42 LEU HD2 H 0.05 0.01 2 265 42 LEU CD1 C 25.29 0.5 1 266 42 LEU CD2 C 21.89 0.5 1 267 43 THR N N 109.49 0.5 1 268 43 THR H H 6.13 0.01 1 269 43 THR CA C 57.79 0.5 1 270 43 THR HA H 4.53 0.01 1 271 43 THR CB C 70.39 0.5 1 272 43 THR HB H 3.91 0.01 1 273 43 THR HG2 H 1.00 0.01 1 274 43 THR CG2 C 21.09 0.5 1 275 44 PRO CD C 50.69 0.5 1 276 44 PRO CA C 62.69 0.5 1 277 44 PRO HA H 3.85 0.01 1 278 44 PRO CB C 31.59 0.5 1 279 44 PRO HB2 H 1.76 0.01 2 280 44 PRO HB3 H 1.94 0.01 2 281 44 PRO CG C 28.39 0.5 1 282 44 PRO HG2 H 1.54 0.01 2 283 44 PRO HG3 H 2.08 0.01 2 284 44 PRO HD2 H 3.52 0.01 2 285 44 PRO HD3 H 3.56 0.01 2 286 45 GLY N N 111.59 0.5 1 287 45 GLY H H 9.34 0.01 1 288 45 GLY CA C 44.09 0.5 1 289 45 GLY HA2 H 3.35 0.01 2 290 45 GLY HA3 H 4.36 0.01 2 291 46 LEU N N 119.09 0.5 1 292 46 LEU H H 6.70 0.01 1 293 46 LEU CA C 55.19 0.5 1 294 46 LEU HA H 4.26 0.01 1 295 46 LEU CB C 43.99 0.5 1 296 46 LEU HB2 H 1.58 0.01 2 297 46 LEU HB3 H 1.11 0.01 2 298 46 LEU CG C 26.39 0.5 1 299 46 LEU HG H 1.77 0.01 1 300 46 LEU HD1 H 0.68 0.01 2 301 46 LEU HD2 H 0.77 0.01 2 302 46 LEU CD1 C 26.89 0.5 1 303 46 LEU CD2 C 22.79 0.5 1 304 47 VAL N N 121.29 0.5 1 305 47 VAL H H 8.81 0.01 1 306 47 VAL CA C 61.49 0.5 1 307 47 VAL HA H 4.03 0.01 1 308 47 VAL CB C 32.19 0.5 1 309 47 VAL HB H 1.49 0.01 1 310 47 VAL HG1 H 0.27 0.01 2 311 47 VAL HG2 H -0.04 0.01 2 312 47 VAL CG1 C 21.09 0.5 1 313 47 VAL CG2 C 19.59 0.5 1 314 48 ILE N N 127.09 0.5 1 315 48 ILE H H 9.30 0.01 1 316 48 ILE CA C 62.89 0.5 1 317 48 ILE HA H 3.63 0.01 1 318 48 ILE CB C 38.09 0.5 1 319 48 ILE HB H 1.73 0.01 1 320 48 ILE HG2 H 0.84 0.01 1 321 48 ILE CG2 C 16.69 0.5 1 322 48 ILE CG1 C 27.09 0.5 1 323 48 ILE HG12 H 0.54 0.01 2 324 48 ILE HG13 H 1.47 0.01 2 325 48 ILE HD1 H 0.51 0.01 1 326 48 ILE CD1 C 13.69 0.5 1 327 49 GLU N N 124.89 0.5 1 328 49 GLU H H 8.86 0.01 1 329 49 GLU CA C 55.99 0.5 1 330 49 GLU HA H 4.33 0.01 1 331 49 GLU CB C 31.79 0.5 1 332 49 GLU HB2 H 1.60 0.01 2 333 49 GLU HB3 H 1.80 0.01 2 334 49 GLU CG C 36.09 0.5 1 335 49 GLU HG2 H 1.92 0.01 2 336 49 GLU HG3 H 2.11 0.01 2 337 50 SER N N 113.19 0.5 1 338 50 SER H H 7.84 0.01 1 339 50 SER CA C 57.99 0.5 1 340 50 SER HA H 4.98 0.01 1 341 50 SER CB C 64.89 0.5 1 342 50 SER HB2 H 3.20 0.01 2 343 50 SER HB3 H 3.75 0.01 2 344 51 ILE N N 118.39 0.5 1 345 51 ILE H H 8.24 0.01 1 346 51 ILE CA C 59.79 0.5 1 347 51 ILE HA H 4.74 0.01 1 348 51 ILE CB C 41.59 0.5 1 349 51 ILE HB H 1.33 0.01 1 350 51 ILE HG2 H 0.60 0.01 1 351 51 ILE CG2 C 16.79 0.5 1 352 51 ILE CG1 C 27.69 0.5 1 353 51 ILE HG12 H 1.57 0.01 2 354 51 ILE HG13 H 0.90 0.01 2 355 51 ILE HD1 H 0.69 0.01 1 356 51 ILE CD1 C 13.59 0.5 1 357 52 ASN N N 126.49 0.5 1 358 52 ASN H H 9.68 0.01 1 359 52 ASN CA C 53.39 0.5 1 360 52 ASN HA H 4.50 0.01 1 361 52 ASN CB C 36.49 0.5 1 362 52 ASN HB2 H 2.67 0.01 2 363 52 ASN HB3 H 3.27 0.01 2 364 52 ASN ND2 N 109.70 0.5 1 365 52 ASN HD21 H 7.58 0.01 2 366 52 ASN HD22 H 6.79 0.01 2 367 53 GLY N N 102.79 0.5 1 368 53 GLY H H 8.71 0.01 1 369 53 GLY CA C 45.09 0.5 1 370 53 GLY HA2 H 3.49 0.01 2 371 53 GLY HA3 H 4.04 0.01 2 372 54 MET N N 122.89 0.5 1 373 54 MET H H 8.30 0.01 1 374 54 MET CA C 52.59 0.5 1 375 54 MET HA H 4.67 0.01 1 376 54 MET CB C 32.79 0.5 1 377 54 MET HB2 H 1.88 0.01 2 378 54 MET HB3 H 2.33 0.01 2 379 54 MET CG C 31.69 0.5 1 380 54 MET HG2 H 2.42 0.01 2 381 54 MET HG3 H 2.45 0.01 2 382 54 MET HE H 2.03 0.01 1 383 54 MET CE C 16.79 0.5 1 384 55 PRO CD C 50.79 0.5 1 385 55 PRO CA C 62.79 0.5 1 386 55 PRO HA H 4.34 0.01 1 387 55 PRO CB C 32.09 0.5 1 388 55 PRO HB2 H 1.91 0.01 2 389 55 PRO HB3 H 2.23 0.01 2 390 55 PRO CG C 27.39 0.5 1 391 55 PRO HG2 H 1.93 0.01 2 392 55 PRO HG3 H 2.08 0.01 2 393 55 PRO HD2 H 3.68 0.01 2 394 55 PRO HD3 H 3.97 0.01 2 395 56 THR N N 116.19 0.5 1 396 56 THR H H 8.35 0.01 1 397 56 THR CA C 56.89 0.5 1 398 56 THR HA H 4.53 0.01 1 399 56 THR CB C 68.49 0.5 1 400 56 THR HB H 4.11 0.01 1 401 56 THR HG2 H 0.98 0.01 1 402 56 THR HG1 H 3.89 0.01 1 403 56 THR CG2 C 20.69 0.5 1 404 57 SER N N 113.59 0.5 1 405 57 SER H H 7.40 0.01 1 406 57 SER CA C 58.79 0.5 1 407 57 SER HA H 3.87 0.01 1 408 57 SER CB C 63.49 0.5 1 409 57 SER HB2 H 3.75 0.01 2 410 57 SER HB3 H 3.72 0.01 2 411 58 ASN N N 111.49 0.5 1 412 58 ASN H H 7.53 0.01 1 413 58 ASN CA C 51.49 0.5 1 414 58 ASN HA H 4.54 0.01 1 415 58 ASN CB C 39.59 0.5 1 416 58 ASN HB2 H 2.94 0.01 2 417 58 ASN HB3 H 3.08 0.01 2 418 58 ASN ND2 N 114.70 0.5 1 419 58 ASN HD21 H 6.98 0.01 2 420 58 ASN HD22 H 7.44 0.01 2 421 59 LEU N N 118.79 0.5 1 422 59 LEU H H 9.20 0.01 1 423 59 LEU CA C 58.19 0.5 1 424 59 LEU HA H 3.94 0.01 1 425 59 LEU CB C 41.89 0.5 1 426 59 LEU HB2 H 1.50 0.01 2 427 59 LEU HB3 H 1.77 0.01 2 428 59 LEU CG C 27.09 0.5 1 429 59 LEU HG H 1.50 0.01 1 430 59 LEU HD1 H 0.82 0.01 2 431 59 LEU HD2 H 0.54 0.01 2 432 59 LEU CD1 C 25.89 0.5 1 433 59 LEU CD2 C 23.09 0.5 1 434 60 THR N N 117.69 0.5 1 435 60 THR H H 8.26 0.01 1 436 60 THR CA C 66.79 0.5 1 437 60 THR HA H 3.96 0.01 1 438 60 THR CB C 68.09 0.5 1 439 60 THR HB H 4.25 0.01 1 440 60 THR HG2 H 1.17 0.01 1 441 60 THR CG2 C 21.09 0.5 1 442 61 THR N N 115.19 0.5 1 443 61 THR H H 8.47 0.01 1 444 61 THR CA C 64.59 0.5 1 445 61 THR HA H 4.10 0.01 1 446 61 THR CB C 68.49 0.5 1 447 61 THR HB H 4.38 0.01 1 448 61 THR HG2 H 1.28 0.01 1 449 61 THR CG2 C 23.19 0.5 1 450 62 TYR N N 124.99 0.5 1 451 62 TYR H H 8.68 0.01 1 452 62 TYR CA C 61.49 0.5 1 453 62 TYR HA H 4.10 0.01 1 454 62 TYR CB C 39.69 0.5 1 455 62 TYR HB2 H 2.89 0.01 2 456 62 TYR HB3 H 3.09 0.01 2 457 62 TYR HD1 H 6.77 0.01 1 458 62 TYR HD2 H 6.77 0.01 1 459 62 TYR HE1 H 6.43 0.01 1 460 62 TYR HE2 H 6.43 0.01 1 461 62 TYR CD1 C 131.99 0.5 1 462 62 TYR CE1 C 117.19 0.5 1 463 63 SER N N 114.09 0.5 1 464 63 SER H H 8.37 0.01 1 465 63 SER CA C 61.99 0.5 1 466 63 SER HA H 3.78 0.01 1 467 63 SER CB C 62.49 0.5 1 468 63 SER HB2 H 4.00 0.01 2 469 63 SER HB3 H 3.89 0.01 2 470 64 ALA N N 121.79 0.5 1 471 64 ALA H H 7.58 0.01 1 472 64 ALA CA C 54.69 0.5 1 473 64 ALA HA H 3.99 0.01 1 474 64 ALA HB H 1.39 0.01 1 475 64 ALA CB C 17.79 0.5 1 476 65 ALA N N 120.79 0.5 1 477 65 ALA H H 7.80 0.01 1 478 65 ALA CA C 54.49 0.5 1 479 65 ALA HA H 4.13 0.01 1 480 65 ALA HB H 1.28 0.01 1 481 65 ALA CB C 17.69 0.5 1 482 66 LEU N N 118.79 0.5 1 483 66 LEU H H 7.91 0.01 1 484 66 LEU CA C 56.99 0.5 1 485 66 LEU HA H 3.75 0.01 1 486 66 LEU CB C 41.09 0.5 1 487 66 LEU HB2 H 1.42 0.01 2 488 66 LEU HB3 H 1.28 0.01 2 489 66 LEU CG C 27.09 0.5 1 490 66 LEU HG H 1.32 0.01 1 491 66 LEU HD1 H 0.46 0.01 2 492 66 LEU HD2 H 0.52 0.01 2 493 66 LEU CD1 C 23.49 0.5 1 494 66 LEU CD2 C 23.19 0.5 1 495 67 LYS N N 116.69 0.5 1 496 67 LYS H H 7.45 0.01 1 497 67 LYS CA C 58.49 0.5 1 498 67 LYS HA H 4.00 0.01 1 499 67 LYS CB C 32.69 0.5 1 500 67 LYS HB2 H 1.84 0.01 1 501 67 LYS HB3 H 1.84 0.01 1 502 67 LYS CG C 25.59 0.5 1 503 67 LYS HG2 H 1.39 0.01 2 504 67 LYS HG3 H 1.56 0.01 2 505 67 LYS CD C 29.29 0.5 1 506 67 LYS HD2 H 1.58 0.01 1 507 67 LYS HD3 H 1.58 0.01 1 508 67 LYS CE C 41.89 0.5 1 509 67 LYS HE2 H 2.86 0.01 1 510 67 LYS HE3 H 2.86 0.01 1 511 68 THR N N 106.89 0.5 1 512 68 THR H H 7.40 0.01 1 513 68 THR CA C 62.39 0.5 1 514 68 THR HA H 4.26 0.01 1 515 68 THR CB C 69.89 0.5 1 516 68 THR HB H 4.34 0.01 1 517 68 THR HG2 H 1.26 0.01 1 518 68 THR CG2 C 21.09 0.5 1 519 69 ILE N N 122.39 0.5 1 520 69 ILE H H 7.14 0.01 1 521 69 ILE CA C 59.69 0.5 1 522 69 ILE HA H 4.05 0.01 1 523 69 ILE CB C 38.29 0.5 1 524 69 ILE HB H 1.81 0.01 1 525 69 ILE HG2 H 0.80 0.01 1 526 69 ILE CG2 C 18.79 0.5 1 527 69 ILE CG1 C 27.09 0.5 1 528 69 ILE HG12 H 1.33 0.01 1 529 69 ILE HG13 H 1.33 0.01 1 530 69 ILE HD1 H 0.57 0.01 1 531 69 ILE CD1 C 12.39 0.5 1 532 70 SER N N 122.59 0.5 1 533 70 SER H H 8.79 0.01 1 534 70 SER CA C 57.69 0.5 1 535 70 SER HA H 4.68 0.01 1 536 70 SER CB C 64.29 0.5 1 537 70 SER HB2 H 3.70 0.01 2 538 70 SER HB3 H 3.80 0.01 2 539 71 VAL N N 123.29 0.5 1 540 71 VAL H H 8.52 0.01 1 541 71 VAL CA C 65.19 0.5 1 542 71 VAL HA H 3.22 0.01 1 543 71 VAL CB C 31.69 0.5 1 544 71 VAL HB H 1.77 0.01 1 545 71 VAL HG1 H 0.64 0.01 2 546 71 VAL HG2 H 0.86 0.01 2 547 71 VAL CG1 C 20.79 0.5 1 548 71 VAL CG2 C 21.09 0.5 1 549 72 GLY N N 116.99 0.5 1 550 72 GLY H H 7.54 0.01 1 551 72 GLY CA C 44.99 0.5 1 552 72 GLY HA2 H 3.63 0.01 2 553 72 GLY HA3 H 4.11 0.01 2 554 73 GLU N N 120.39 0.5 1 555 73 GLU H H 7.45 0.01 1 556 73 GLU CA C 55.99 0.5 1 557 73 GLU HA H 4.18 0.01 1 558 73 GLU CB C 31.49 0.5 1 559 73 GLU HB2 H 1.84 0.01 2 560 73 GLU HB3 H 1.88 0.01 2 561 73 GLU CG C 36.49 0.5 1 562 73 GLU HG2 H 2.04 0.01 2 563 73 GLU HG3 H 2.21 0.01 2 564 74 VAL N N 124.89 0.5 1 565 74 VAL H H 8.72 0.01 1 566 74 VAL CA C 61.99 0.5 1 567 74 VAL HA H 4.56 0.01 1 568 74 VAL CB C 31.09 0.5 1 569 74 VAL HB H 1.92 0.01 1 570 74 VAL HG1 H 0.73 0.01 2 571 74 VAL HG2 H 0.87 0.01 2 572 74 VAL CG1 C 21.09 0.5 1 573 74 VAL CG2 C 21.09 0.5 1 574 75 ILE N N 123.29 0.5 1 575 75 ILE H H 9.03 0.01 1 576 75 ILE CA C 59.09 0.5 1 577 75 ILE HA H 4.83 0.01 1 578 75 ILE CB C 40.69 0.5 1 579 75 ILE HB H 1.59 0.01 1 580 75 ILE HG2 H 0.81 0.01 1 581 75 ILE CG2 C 18.69 0.5 1 582 75 ILE CG1 C 25.09 0.5 1 583 75 ILE HG12 H 1.21 0.01 2 584 75 ILE HG13 H 1.34 0.01 2 585 75 ILE HD1 H 0.65 0.01 1 586 75 ILE CD1 C 14.09 0.5 1 587 76 ASN N N 119.19 0.5 1 588 76 ASN H H 8.48 0.01 1 589 76 ASN CA C 51.59 0.5 1 590 76 ASN HA H 4.96 0.01 1 591 76 ASN CB C 39.99 0.5 1 592 76 ASN HB2 H 2.56 0.01 2 593 76 ASN HB3 H 2.65 0.01 2 594 76 ASN ND2 N 112.70 0.5 1 595 76 ASN HD21 H 7.33 0.01 2 596 76 ASN HD22 H 6.65 0.01 2 597 77 ILE N N 125.99 0.5 1 598 77 ILE H H 9.28 0.01 1 599 77 ILE CA C 60.19 0.5 1 600 77 ILE HA H 4.50 0.01 1 601 77 ILE CB C 40.49 0.5 1 602 77 ILE HB H 1.77 0.01 1 603 77 ILE HG2 H 0.78 0.01 1 604 77 ILE CG2 C 18.59 0.5 1 605 77 ILE CG1 C 27.49 0.5 1 606 77 ILE HG12 H 1.52 0.01 2 607 77 ILE HG13 H 1.55 0.01 2 608 77 ILE HD1 H 0.71 0.01 1 609 77 ILE CD1 C 15.59 0.5 1 610 78 THR N N 124.29 0.5 1 611 78 THR H H 8.87 0.01 1 612 78 THR CA C 63.69 0.5 1 613 78 THR HA H 4.48 0.01 1 614 78 THR CB C 68.49 0.5 1 615 78 THR HB H 4.15 0.01 1 616 78 THR HG2 H 1.05 0.01 1 617 78 THR CG2 C 21.79 0.5 1 618 79 THR N N 118.19 0.5 1 619 79 THR H H 8.21 0.01 1 620 79 THR CA C 59.29 0.5 1 621 79 THR HA H 5.91 0.01 1 622 79 THR CB C 73.09 0.5 1 623 79 THR HB H 4.38 0.01 1 624 79 THR HG2 H 1.14 0.01 1 625 79 THR HG1 H 5.36 0.01 1 626 79 THR CG2 C 21.79 0.5 1 627 80 ASP N N 120.39 0.5 1 628 80 ASP H H 9.56 0.01 1 629 80 ASP CA C 55.59 0.5 1 630 80 ASP HA H 4.25 0.01 1 631 80 ASP CB C 39.29 0.5 1 632 80 ASP HB2 H 2.63 0.01 2 633 80 ASP HB3 H 2.67 0.01 2 634 81 GLN N N 116.79 0.5 1 635 81 GLN H H 8.04 0.01 1 636 81 GLN CA C 53.99 0.5 1 637 81 GLN HA H 4.45 0.01 1 638 81 GLN CB C 28.89 0.5 1 639 81 GLN HB2 H 1.46 0.01 2 640 81 GLN HB3 H 2.43 0.01 2 641 81 GLN CG C 33.29 0.5 1 642 81 GLN HG2 H 2.19 0.01 1 643 81 GLN HG3 H 2.19 0.01 1 644 81 GLN NE2 N 113.90 0.5 1 645 81 GLN HE21 H 7.52 0.01 2 646 81 GLN HE22 H 6.68 0.01 2 647 82 GLY N N 106.99 0.5 1 648 82 GLY H H 7.26 0.01 1 649 82 GLY CA C 43.59 0.5 1 650 82 GLY HA2 H 4.35 0.01 2 651 82 GLY HA3 H 3.65 0.01 2 652 83 THR N N 118.79 0.5 1 653 83 THR H H 8.46 0.01 1 654 83 THR CA C 62.09 0.5 1 655 83 THR HA H 5.04 0.01 1 656 83 THR CB C 69.79 0.5 1 657 83 THR HB H 3.69 0.01 1 658 83 THR HG2 H 0.83 0.01 1 659 83 THR CG2 C 21.09 0.5 1 660 84 PHE N N 124.39 0.5 1 661 84 PHE H H 9.02 0.01 1 662 84 PHE CA C 56.19 0.5 1 663 84 PHE HA H 4.61 0.01 1 664 84 PHE CB C 43.49 0.5 1 665 84 PHE HB2 H 2.27 0.01 2 666 84 PHE HB3 H 2.79 0.01 2 667 84 PHE HD1 H 6.95 0.01 1 668 84 PHE HD2 H 6.95 0.01 1 669 84 PHE HE1 H 7.09 0.01 1 670 84 PHE HE2 H 7.09 0.01 1 671 84 PHE CD1 C 131.19 0.5 1 672 84 PHE CE1 C 130.29 0.5 1 673 84 PHE CZ C 128.79 0.5 1 674 84 PHE HZ H 7.07 0.01 1 675 85 HIS N N 119.39 0.5 1 676 85 HIS H H 8.58 0.01 1 677 85 HIS CA C 54.69 0.5 1 678 85 HIS HA H 5.64 0.01 1 679 85 HIS CB C 31.99 0.5 1 680 85 HIS HB2 H 2.75 0.01 2 681 85 HIS HB3 H 2.79 0.01 2 682 86 LEU N N 120.29 0.5 1 683 86 LEU H H 8.29 0.01 1 684 86 LEU CA C 53.99 0.5 1 685 86 LEU HA H 4.56 0.01 1 686 86 LEU CB C 45.69 0.5 1 687 86 LEU HB2 H 1.23 0.01 2 688 86 LEU HB3 H 1.58 0.01 2 689 86 LEU CG C 26.29 0.5 1 690 86 LEU HG H 1.37 0.01 1 691 86 LEU HD1 H 0.59 0.01 2 692 86 LEU HD2 H 0.55 0.01 2 693 86 LEU CD1 C 25.29 0.5 1 694 86 LEU CD2 C 26.39 0.5 1 695 87 LYS N N 126.39 0.5 1 696 87 LYS H H 8.75 0.01 1 697 87 LYS CA C 55.09 0.5 1 698 87 LYS HA H 4.66 0.01 1 699 87 LYS CB C 32.89 0.5 1 700 87 LYS HB2 H 1.53 0.01 2 701 87 LYS HB3 H 1.82 0.01 2 702 87 LYS CG C 24.89 0.5 1 703 87 LYS HG2 H 1.08 0.01 2 704 87 LYS HG3 H 1.26 0.01 2 705 87 LYS CD C 29.39 0.5 1 706 87 LYS HD2 H 1.58 0.01 1 707 87 LYS HD3 H 1.58 0.01 1 708 87 LYS CE C 41.89 0.5 1 709 87 LYS HE2 H 2.92 0.01 1 710 87 LYS HE3 H 2.92 0.01 1 711 88 THR N N 117.59 0.5 1 712 88 THR H H 8.35 0.01 1 713 88 THR CA C 62.39 0.5 1 714 88 THR HA H 3.91 0.01 1 715 88 THR CB C 70.39 0.5 1 716 88 THR HB H 4.34 0.01 1 717 88 THR HG2 H 1.14 0.01 1 718 88 THR HG1 H 4.60 0.01 1 719 88 THR CG2 C 22.99 0.5 1 720 89 GLY N N 106.99 0.5 1 721 89 GLY H H 8.60 0.01 1 722 89 GLY CA C 43.19 0.5 1 723 89 GLY HA2 H 3.75 0.01 2 724 89 GLY HA3 H 4.65 0.01 2 725 90 ARG N N 120.29 0.5 1 726 90 ARG H H 8.52 0.01 1 727 90 ARG CA C 54.39 0.5 1 728 90 ARG HA H 4.54 0.01 1 729 90 ARG CB C 31.69 0.5 1 730 90 ARG HB2 H 1.57 0.01 1 731 90 ARG HB3 H 1.57 0.01 1 732 90 ARG CG C 27.09 0.5 1 733 90 ARG HG2 H 1.50 0.01 1 734 90 ARG HG3 H 1.50 0.01 1 735 90 ARG CD C 43.19 0.5 1 736 90 ARG HD2 H 3.03 0.01 2 737 90 ARG HD3 H 3.15 0.01 2 738 91 ASN CA C 51.49 0.5 1 739 91 ASN HA H 3.75 0.01 1 740 92 PRO CD C 49.79 0.5 1 741 92 PRO CA C 64.19 0.5 1 742 92 PRO HA H 4.05 0.01 1 743 92 PRO CB C 32.09 0.5 1 744 92 PRO HB2 H 1.66 0.01 2 745 92 PRO HB3 H 2.11 0.01 2 746 92 PRO CG C 26.69 0.5 1 747 92 PRO HG2 H 1.62 0.01 1 748 92 PRO HG3 H 1.62 0.01 1 749 92 PRO HD2 H 2.68 0.01 2 750 92 PRO HD3 H 2.74 0.01 2 751 93 ASN N N 113.29 0.5 1 752 93 ASN H H 8.39 0.01 1 753 93 ASN CA C 52.59 0.5 1 754 93 ASN HA H 4.65 0.01 1 755 93 ASN CB C 39.19 0.5 1 756 93 ASN HB2 H 2.62 0.01 2 757 93 ASN HB3 H 2.71 0.01 2 758 93 ASN ND2 N 112.80 0.5 1 759 93 ASN HD21 H 7.51 0.01 2 760 93 ASN HD22 H 6.84 0.01 2 761 94 ASN N N 115.19 0.5 1 762 94 ASN H H 7.58 0.01 1 763 94 ASN CA C 53.39 0.5 1 764 94 ASN HA H 4.48 0.01 1 765 94 ASN CB C 37.79 0.5 1 766 94 ASN HB2 H 2.64 0.01 2 767 94 ASN HB3 H 2.75 0.01 2 768 94 ASN ND2 N 111.90 0.5 1 769 94 ASN HD21 H 6.86 0.01 2 770 94 ASN HD22 H 7.57 0.01 2 771 96 SER CA C 58.59 0.5 1 772 96 SER HA H 4.42 0.01 1 773 96 SER CB C 63.79 0.5 1 774 96 SER HB2 H 3.85 0.01 2 775 96 SER HB3 H 3.92 0.01 2 776 97 ARG N N 121.79 0.5 1 777 97 ARG H H 7.77 0.01 1 778 97 ARG CA C 54.29 0.5 1 779 97 ARG HA H 4.46 0.01 1 780 97 ARG CB C 31.89 0.5 1 781 97 ARG HB2 H 1.65 0.01 2 782 97 ARG HB3 H 1.82 0.01 2 783 97 ARG CG C 26.59 0.5 1 784 97 ARG HG2 H 1.58 0.01 2 785 97 ARG HG3 H 1.61 0.01 2 786 97 ARG CD C 43.19 0.5 1 787 97 ARG HD2 H 3.14 0.01 1 788 97 ARG HD3 H 3.14 0.01 1 789 98 ALA N N 126.09 0.5 1 790 98 ALA H H 8.84 0.01 1 791 98 ALA CA C 52.49 0.5 1 792 98 ALA HA H 4.33 0.01 1 793 98 ALA HB H 1.12 0.01 1 794 98 ALA CB C 18.89 0.5 1 795 99 TYR N N 120.89 0.5 1 796 99 TYR H H 8.13 0.01 1 797 99 TYR CA C 56.39 0.5 1 798 99 TYR HA H 4.77 0.01 1 799 99 TYR CB C 42.69 0.5 1 800 99 TYR HB2 H 2.24 0.01 2 801 99 TYR HB3 H 2.64 0.01 2 802 99 TYR HD1 H 7.01 0.01 1 803 99 TYR HD2 H 7.01 0.01 1 804 99 TYR HE1 H 6.71 0.01 1 805 99 TYR HE2 H 6.71 0.01 1 806 99 TYR CD1 C 132.99 0.5 1 807 99 TYR CE1 C 117.49 0.5 1 808 100 MET HE H 1.86 0.01 1 809 100 MET CE C 17.69 0.5 1 810 102 ILE CA C 58.29 0.5 1 811 102 ILE HA H 5.04 0.01 1 812 102 ILE CB C 41.89 0.5 1 813 102 ILE HB H 1.60 0.01 1 814 102 ILE HG2 H 0.52 0.01 1 815 102 ILE CG2 C 19.49 0.5 1 816 102 ILE CG1 C 25.19 0.5 1 817 102 ILE HG12 H 0.70 0.01 2 818 102 ILE HG13 H 1.27 0.01 2 819 102 ILE HD1 H 0.53 0.01 1 820 102 ILE CD1 C 13.69 0.5 1 821 103 ARG N N 122.69 0.5 1 822 103 ARG H H 8.11 0.01 1 823 103 ARG CA C 54.99 0.5 1 824 103 ARG HA H 4.76 0.01 1 825 103 ARG CB C 30.79 0.5 1 826 103 ARG HB2 H 1.68 0.01 2 827 103 ARG HB3 H 1.79 0.01 2 828 103 ARG CG C 27.39 0.5 1 829 103 ARG HG2 H 1.39 0.01 2 830 103 ARG HG3 H 1.44 0.01 2 831 103 ARG CD C 42.79 0.5 1 832 103 ARG HD2 H 3.01 0.01 1 833 103 ARG HD3 H 3.01 0.01 1 834 104 THR N N 113.09 0.5 1 835 104 THR H H 8.21 0.01 1 836 104 THR CA C 58.69 0.5 1 837 104 THR HA H 5.40 0.01 1 838 104 THR CB C 72.79 0.5 1 839 104 THR HB H 3.51 0.01 1 840 104 THR HG2 H 0.49 0.01 1 841 104 THR CG2 C 21.89 0.5 1 842 105 SER N N 111.09 0.5 1 843 105 SER H H 8.29 0.01 1 844 105 SER CA C 56.99 0.5 1 845 105 SER HA H 4.51 0.01 1 846 105 SER CB C 64.99 0.5 1 847 105 SER HB2 H 3.71 0.01 2 848 105 SER HB3 H 3.96 0.01 2 849 106 ASN N N 118.79 0.5 1 850 106 ASN H H 8.85 0.01 1 851 106 ASN CA C 54.99 0.5 1 852 106 ASN HA H 4.61 0.01 1 853 106 ASN CB C 38.39 0.5 1 854 106 ASN HB2 H 2.49 0.01 2 855 106 ASN HB3 H 2.61 0.01 2 856 106 ASN ND2 N 111.70 0.5 1 857 106 ASN HD21 H 7.50 0.01 2 858 106 ASN HD22 H 7.00 0.01 2 859 107 HIS N N 122.39 0.5 1 860 107 HIS H H 8.79 0.01 1 861 107 HIS CA C 55.99 0.5 1 862 107 HIS HA H 4.60 0.01 1 863 107 HIS CB C 30.29 0.5 1 864 107 HIS HB2 H 2.84 0.01 2 865 107 HIS HB3 H 2.47 0.01 2 866 107 HIS HD2 H 7.29 0.01 1 867 108 LEU N N 126.99 0.5 1 868 108 LEU H H 7.85 0.01 1 869 108 LEU CA C 53.49 0.5 1 870 108 LEU HA H 4.53 0.01 1 871 108 LEU CB C 43.69 0.5 1 872 108 LEU HB2 H 1.32 0.01 2 873 108 LEU HB3 H 1.08 0.01 2 874 108 LEU CG C 27.09 0.5 1 875 108 LEU HG H 1.33 0.01 1 876 108 LEU HD1 H 0.69 0.01 2 877 108 LEU HD2 H 0.56 0.01 2 878 108 LEU CD1 C 25.19 0.5 1 879 108 LEU CD2 C 23.49 0.5 1 880 109 ARG N N 120.19 0.5 1 881 109 ARG H H 8.38 0.01 1 882 109 ARG CA C 54.99 0.5 1 883 109 ARG HA H 4.25 0.01 1 884 109 ARG CB C 31.99 0.5 1 885 109 ARG HB2 H 1.69 0.01 1 886 109 ARG HB3 H 1.69 0.01 1 887 109 ARG CG C 26.79 0.5 1 888 109 ARG HG2 H 1.46 0.01 1 889 109 ARG HG3 H 1.46 0.01 1 890 109 ARG CD C 43.19 0.5 1 891 109 ARG HD2 H 3.12 0.01 1 892 109 ARG HD3 H 3.12 0.01 1 893 110 VAL N N 122.49 0.5 1 894 110 VAL H H 8.31 0.01 1 895 110 VAL CA C 62.29 0.5 1 896 110 VAL HA H 4.06 0.01 1 897 110 VAL CB C 32.49 0.5 1 898 110 VAL HB H 1.89 0.01 1 899 110 VAL HG1 H 0.82 0.01 2 900 110 VAL HG2 H 0.81 0.01 2 901 110 VAL CG1 C 20.79 0.5 1 902 110 VAL CG2 C 21.09 0.5 1 903 111 ARG N N 125.79 0.5 1 904 111 ARG H H 8.47 0.01 1 905 111 ARG CA C 55.89 0.5 1 906 111 ARG HA H 4.20 0.01 1 907 111 ARG CB C 31.19 0.5 1 908 111 ARG HB2 H 1.58 0.01 2 909 111 ARG HB3 H 1.70 0.01 2 910 111 ARG CG C 26.99 0.5 1 911 111 ARG HG2 H 1.48 0.01 1 912 111 ARG HG3 H 1.48 0.01 1 913 111 ARG CD C 43.19 0.5 1 914 111 ARG HD2 H 3.03 0.01 1 915 111 ARG HD3 H 3.03 0.01 1 916 112 ASP N N 121.79 0.5 1 917 112 ASP H H 8.37 0.01 1 918 112 ASP CA C 54.39 0.5 1 919 112 ASP HA H 4.50 0.01 1 920 112 ASP CB C 41.09 0.5 1 921 112 ASP HB2 H 2.50 0.01 2 922 112 ASP HB3 H 2.59 0.01 2 923 113 SER N N 120.89 0.5 1 924 113 SER H H 8.55 0.01 1 925 113 SER CA C 58.09 0.5 1 926 113 SER HA H 4.33 0.01 1 927 113 SER CB C 63.49 0.5 1 928 113 SER HB2 H 3.77 0.01 1 929 113 SER HB3 H 3.77 0.01 1 930 114 VAL N N 121.29 0.5 1 931 114 VAL H H 8.08 0.01 1 932 114 VAL CA C 61.99 0.5 1 933 114 VAL HA H 4.00 0.01 1 934 114 VAL CB C 32.59 0.5 1 935 114 VAL HB H 1.99 0.01 1 936 114 VAL HG1 H 0.80 0.01 2 937 114 VAL HG2 H 0.81 0.01 2 938 114 VAL CG1 C 20.39 0.5 1 939 114 VAL CG2 C 20.69 0.5 1 940 115 ALA N N 126.39 0.5 1 941 115 ALA H H 8.26 0.01 1 942 115 ALA CA C 52.49 0.5 1 943 115 ALA HA H 4.18 0.01 1 944 115 ALA HB H 1.27 0.01 1 945 115 ALA CB C 19.19 0.5 1 946 116 SER N N 114.79 0.5 1 947 116 SER H H 8.20 0.01 1 948 116 SER CA C 57.99 0.5 1 949 116 SER HA H 4.33 0.01 1 950 116 SER CB C 63.49 0.5 1 951 116 SER HB2 H 3.73 0.01 1 952 116 SER HB3 H 3.73 0.01 1 953 117 VAL N N 121.29 0.5 1 954 117 VAL H H 8.11 0.01 1 955 117 VAL CA C 61.89 0.5 1 956 117 VAL HA H 4.05 0.01 1 957 117 VAL CB C 32.59 0.5 1 958 117 VAL HB H 2.02 0.01 1 959 117 VAL HG1 H 0.82 0.01 2 960 117 VAL HG2 H 0.81 0.01 2 961 117 VAL CG1 C 20.39 0.5 1 962 117 VAL CG2 C 20.89 0.5 1 963 118 LEU N N 124.49 0.5 1 964 118 LEU H H 8.23 0.01 1 965 118 LEU CA C 55.09 0.5 1 966 118 LEU HA H 4.22 0.01 1 967 118 LEU CB C 41.89 0.5 1 968 118 LEU HB2 H 1.47 0.01 2 969 118 LEU HB3 H 1.55 0.01 2 970 118 LEU CG C 26.69 0.5 1 971 118 LEU HG H 1.50 0.01 1 972 118 LEU HD1 H 0.79 0.01 2 973 118 LEU HD2 H 0.75 0.01 2 974 118 LEU CD1 C 24.79 0.5 1 975 118 LEU CD2 C 23.09 0.5 1 976 119 GLY N N 108.99 0.5 1 977 119 GLY H H 8.24 0.01 1 978 119 GLY CA C 45.09 0.5 1 979 119 GLY HA2 H 3.84 0.01 1 980 119 GLY HA3 H 3.84 0.01 1 981 120 ASP N N 119.89 0.5 1 982 120 ASP H H 8.17 0.01 1 983 120 ASP CA C 53.99 0.5 1 984 120 ASP HA H 4.57 0.01 1 985 120 ASP CB C 41.09 0.5 1 986 120 ASP HB2 H 2.58 0.01 2 987 120 ASP HB3 H 2.52 0.01 2 988 121 THR N N 113.99 0.5 1 989 121 THR H H 8.05 0.01 1 990 121 THR CA C 61.39 0.5 1 991 121 THR HA H 4.21 0.01 1 992 121 THR CB C 69.79 0.5 1 993 121 THR HB H 4.08 0.01 1 994 121 THR HG2 H 1.09 0.01 1 995 121 THR CG2 C 21.09 0.5 1 996 122 LEU N N 125.89 0.5 1 997 122 LEU H H 8.25 0.01 1 998 122 LEU CA C 52.99 0.5 1 999 122 LEU HA H 4.49 0.01 1 1000 122 LEU CB C 41.49 0.5 1 1001 122 LEU HB2 H 1.41 0.01 2 1002 122 LEU HB3 H 1.52 0.01 2 1003 122 LEU CG C 26.69 0.5 1 1004 122 LEU HG H 1.55 0.01 1 1005 122 LEU HD1 H 0.83 0.01 2 1006 122 LEU HD2 H 0.80 0.01 2 1007 122 LEU CD1 C 25.69 0.5 1 1008 122 LEU CD2 C 23.09 0.5 1 1009 123 PRO CD C 50.49 0.5 1 1010 123 PRO CA C 62.69 0.5 1 1011 123 PRO HA H 4.26 0.01 1 1012 123 PRO CB C 31.69 0.5 1 1013 123 PRO HB2 H 1.67 0.01 2 1014 123 PRO HB3 H 2.10 0.01 2 1015 123 PRO CG C 27.09 0.5 1 1016 123 PRO HG2 H 1.86 0.01 1 1017 123 PRO HG3 H 1.86 0.01 1 1018 123 PRO HD2 H 3.48 0.01 2 1019 123 PRO HD3 H 3.70 0.01 2 1020 124 PHE N N 120.09 0.5 1 1021 124 PHE H H 8.21 0.01 1 1022 124 PHE CA C 57.49 0.5 1 1023 124 PHE HA H 4.45 0.01 1 1024 124 PHE CB C 39.19 0.5 1 1025 124 PHE HB2 H 2.98 0.01 1 1026 124 PHE HB3 H 2.98 0.01 1 1027 124 PHE HD1 H 7.16 0.01 1 1028 124 PHE HD2 H 7.16 0.01 1 1029 124 PHE HE1 H 7.20 0.01 1 1030 124 PHE HE2 H 7.20 0.01 1 1031 124 PHE CD1 C 131.29 0.5 1 1032 124 PHE CE1 C 129.19 0.5 1 1033 124 PHE CZ C 129.09 0.5 1 1034 124 PHE HZ H 7.12 0.01 1 1035 125 ALA N N 125.99 0.5 1 1036 125 ALA H H 8.18 0.01 1 1037 125 ALA CA C 52.19 0.5 1 1038 125 ALA HA H 4.20 0.01 1 1039 125 ALA HB H 1.24 0.01 1 1040 125 ALA CB C 19.09 0.5 1 stop_ save_