data_5539 #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 # 14 R HA 4.76 3.65 # 16 R HA 5.04 4.33 # 28 S HA 4.38 3.63 # 36 K HA 4.39 3.47 # 37 D HA 4.74 4.00 # 38 G HA 3.85 4.55 # 41 Y HA 5.07 4.31 # 51 D HA 4.74 3.95 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 16 R CA 51.27 56.35 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 14 R C 177.08 170.85 # 72 S C 178.18 172.60 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 4 T N 111.63 122.78 # 38 G N 114.33 103.38 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 16 R H 8.77 5.08 # 46 S H 9.49 7.42 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.06 -0.33 -0.07 -0.52 -0.07 -0.13 # #bmr5539.str.corr chemical shifts have been re-referenced with the follow #offsets (these values have been added to the original bmr5539.str file): #HA CA CB CO N HN #0.0 -0.20 -0.20 -0.52 -0.07 0.0 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.622 0.912 0.994 0.624 0.727 0.269 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.237 1.105 0.837 1.249 2.479 0.578 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Stability of the Full-Length Excisionase (Xis) from Bacteriophage HK022 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogov Vladimir . . 2 Luecke C. . . 3 Muresanu Lucia . . 4 Wienk Hans . . 5 Kleinhaus Ioana . . 6 Werner Karla . . 7 Loehr Frank . . 8 Pristovsek Primoz . . 9 Rueterjans Heinz . . stop_ _BMRB_accession_number 5539 _BMRB_flat_file_name bmr5539.str _Entry_type new _Submission_date 2002-09-25 _Accession_date 2002-09-25 _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' 453 '15N chemical shifts' 72 '13C chemical shifts' 301 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure and Stability of the Full-Length Excisionase from Bacteriophage HK022 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 14653811 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogov Vladimir V . 2 Luecke C. . . 3 Muresanu Lucia . . 4 Wienk Hans . . 5 Kleinhaus Ioana . . 6 Werner Karla . . 7 Loehr Frank . . 8 Pristovsek Primoz . . 9 Rueterjans Heinz . . stop_ _Journal_abbreviation "Eur. J. Biochem." _Journal_volume 270 _Journal_issue 24 _Page_first 4846 _Page_last 4858 _Year 2003 save_ ################################## # Molecular system description # ################################## save_system_Xis _Saveframe_category molecular_system _Mol_system_name "Xis C28S" _Abbreviation_common Xis _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "xis monomer" $xis_monomer stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function excisionase stop_ save_ ######################## # Monomeric polymers # ######################## save_xis_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common excisionase _Name_variant . _Abbreviation_common xis _Molecular_mass 8640 _Mol_thiol_state 'not present' _Details ; Unusual isoaspartyl-glycine linkage at position Asn66-Gly67y. ; ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MYLTLQEWNARQRRPRSLET VRRWVRESRIFPPPVKDGRE YLFHESAVKVDLNRPVTGSL LKRIRNGKKAKS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 LEU 4 THR 5 LEU 6 GLN 7 GLU 8 TRP 9 ASN 10 ALA 11 ARG 12 GLN 13 ARG 14 ARG 15 PRO 16 ARG 17 SER 18 LEU 19 GLU 20 THR 21 VAL 22 ARG 23 ARG 24 TRP 25 VAL 26 ARG 27 GLU 28 SER 29 ARG 30 ILE 31 PHE 32 PRO 33 PRO 34 PRO 35 VAL 36 LYS 37 ASP 38 GLY 39 ARG 40 GLU 41 TYR 42 LEU 43 PHE 44 HIS 45 GLU 46 SER 47 ALA 48 VAL 49 LYS 50 VAL 51 ASP 52 LEU 53 ASN 54 ARG 55 PRO 56 VAL 57 THR 58 GLY 59 SER 60 LEU 61 LEU 62 LYS 63 ARG 64 ILE 65 ARG 66 ASN 67 GLY 68 LYS 69 LYS 70 ALA 71 LYS 72 SER stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 1LX8 "A Chain A, Regulation Of Directionality InBacteriophage Lambda Site- Specific Recombination:Structure Of The Xis Protein" 130.91 55 100 100 3e-26 PDB 1PM6 "A Chain A, Solution Structure Of Full-LengthExcisionase (Xis) From Bacteriophage Hk022" 100.00 72 100 100 10e-36 DBJ BAB34224.1 "excisionase [Escherichia coliO157:H7]" 100.00 72 99 99 5e-35 EMBL CAA36222.1 "unnamed protein product [Enterobacteriaphage HK022]" 100.00 72 99 99 5e-35 EMBL CAB38714.1 "excisionase-like protein[Bacteriophage H19J]" 100.00 72 99 99 5e-35 GenBank AAA67901.1 "excisionase [Bacteriophage 434]" 100.00 72 99 99 5e-35 GenBank AAF30378.1 "excisionase [Enterobacteria phageHK022]" 100.00 72 99 99 5e-35 GenBank AAF31117.1 "excisionase [Bacteriophage HK97]" 100.00 72 99 99 5e-35 GenBank AAL09863.1 "excisionase [CRIM helper plasmidpAH83]" 100.00 72 99 99 5e-35 PIR A90729 "excisionase [imported] - Escherichia coli(strain O157:H7, substrain RIMD 0509952)" 100.00 72 99 99 5e-35 PIR S06533 "excisionase - phage HK022" 100.00 72 99 99 5e-35 REF NP_037687.1 "excisionase [Enterobacteria phageHK022]" 100.00 72 99 99 5e-35 REF NP_037721.1 "excisionase [Bacteriophage HK97]" 100.00 72 99 99 5e-35 REF NP_308828.1 "excisionase [Escherichia coliO157:H7]" 100.00 72 99 99 5e-35 SWISS-PROT P11683 "VXIS_BP434 EXCISIONASE" 100.00 72 99 99 5e-35 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Details single "isoaspartyl-glycine" "xis monomer" 66 ASN ND2 "xis monomer" 67 GLY C ; Unusual isoaspartyl-glycine linkage at position Asn66-Gly67y. ; stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $xis_monomer "Enterobacteria phage HK022" 10742 Viruses . "Lambda-like viruses" "Enterobacteria phage HK022" 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 $xis_monomer 'recombinant technology' "E. coli" Escherichia coli BL21(DE3)* pET14 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $xis_monomer . mM 0.8 1.2 "[U-99% 13C; U-99% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97.0 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.3 n/a temperature 303 0.1 K 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_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "xis monomer" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 MET HA H 4.37 0.01 1 2 1 MET HB2 H 1.83 0.01 1 3 1 MET HB3 H 1.83 0.01 1 4 1 MET HG2 H 2.32 0.01 1 5 1 MET HG3 H 2.32 0.01 1 6 1 MET C C 174.08 0.1 1 7 1 MET CA C 55.70 0.1 1 8 1 MET CB C 33.10 0.1 1 9 1 MET CG C 31.70 0.1 1 10 2 TYR H H 8.17 0.01 1 11 2 TYR HA H 4.99 0.01 1 12 2 TYR HB2 H 2.83 0.01 2 13 2 TYR HB3 H 2.78 0.01 2 14 2 TYR HD1 H 6.88 0.01 1 15 2 TYR HD2 H 6.88 0.01 1 16 2 TYR HE1 H 6.69 0.01 1 17 2 TYR HE2 H 6.69 0.01 1 18 2 TYR C C 174.78 0.1 1 19 2 TYR CA C 57.00 0.1 1 20 2 TYR CB C 41.10 0.1 1 21 2 TYR N N 119.03 0.1 1 22 3 LEU H H 9.66 0.01 1 23 3 LEU HA H 4.97 0.01 1 24 3 LEU HB2 H 1.90 0.01 2 25 3 LEU HB3 H 1.83 0.01 2 26 3 LEU HG H 1.72 0.01 1 27 3 LEU HD1 H 0.87 0.01 1 28 3 LEU HD2 H 0.87 0.01 1 29 3 LEU C C 176.88 0.1 1 30 3 LEU CA C 53.10 0.1 1 31 3 LEU CB C 45.50 0.1 1 32 3 LEU CG C 26.70 0.1 1 33 3 LEU CD1 C 23.00 0.1 1 34 3 LEU CD2 C 23.00 0.1 1 35 3 LEU N N 122.23 0.1 1 36 4 THR H H 8.85 0.01 1 37 4 THR HA H 4.82 0.01 1 38 4 THR HB H 4.91 0.01 1 39 4 THR HG2 H 1.43 0.01 1 40 4 THR C C 174.38 0.1 1 41 4 THR CA C 61.70 0.1 1 42 4 THR CB C 71.00 0.1 1 43 4 THR CG2 C 22.20 0.1 1 44 4 THR N N 111.63 0.1 1 45 5 LEU H H 8.67 0.01 1 46 5 LEU HA H 3.54 0.01 1 47 5 LEU HB2 H 2.03 0.01 2 48 5 LEU HB3 H 1.94 0.01 2 49 5 LEU HG H 1.66 0.01 1 50 5 LEU HD1 H 0.91 0.01 2 51 5 LEU HD2 H 0.90 0.01 2 52 5 LEU C C 178.48 0.1 1 53 5 LEU CA C 60.20 0.1 1 54 5 LEU CB C 42.70 0.1 1 55 5 LEU CG C 27.30 0.1 1 56 5 LEU CD1 C 25.60 0.1 1 57 5 LEU CD2 C 25.50 0.1 1 58 5 LEU N N 122.43 0.1 1 59 6 GLN H H 9.02 0.01 1 60 6 GLN HA H 3.99 0.01 1 61 6 GLN HB2 H 2.13 0.01 1 62 6 GLN HB3 H 2.13 0.01 1 63 6 GLN HG2 H 2.49 0.01 1 64 6 GLN HG3 H 2.49 0.01 1 65 6 GLN HE21 H 7.53 0.01 2 66 6 GLN HE22 H 6.99 0.01 2 67 6 GLN C C 178.68 0.1 1 68 6 GLN CA C 59.80 0.1 1 69 6 GLN CB C 28.10 0.1 1 70 6 GLN CG C 34.40 0.1 1 71 6 GLN N N 116.93 0.1 1 72 6 GLN NE2 N 111.70 0.1 1 73 7 GLU H H 7.86 0.01 1 74 7 GLU HA H 4.03 0.01 1 75 7 GLU HB2 H 2.40 0.01 2 76 7 GLU HB3 H 1.92 0.01 2 77 7 GLU HG2 H 2.04 0.01 1 78 7 GLU HG3 H 2.04 0.01 1 79 7 GLU C C 178.38 0.1 1 80 7 GLU CA C 58.70 0.1 1 81 7 GLU CB C 30.90 0.1 1 82 7 GLU CG C 37.20 0.1 1 83 7 GLU N N 121.33 0.1 1 84 8 TRP H H 9.05 0.01 1 85 8 TRP HA H 3.76 0.01 1 86 8 TRP HB2 H 2.80 0.01 2 87 8 TRP HB3 H 2.74 0.01 2 88 8 TRP HD1 H 7.09 0.01 1 89 8 TRP HE1 H 9.97 0.01 1 90 8 TRP HE3 H 6.94 0.01 1 91 8 TRP HZ2 H 7.19 0.01 1 92 8 TRP HH2 H 7.14 0.01 1 93 8 TRP C C 178.88 0.1 1 94 8 TRP CA C 62.80 0.1 1 95 8 TRP CB C 27.90 0.1 1 96 8 TRP N N 120.33 0.1 1 97 8 TRP NE1 N 130.20 0.1 1 98 9 ASN H H 8.66 0.01 1 99 9 ASN HA H 3.98 0.01 1 100 9 ASN HB2 H 2.93 0.01 2 101 9 ASN HB3 H 2.72 0.01 2 102 9 ASN HD21 H 8.10 0.01 2 103 9 ASN HD22 H 7.68 0.01 2 104 9 ASN C C 175.98 0.1 1 105 9 ASN CA C 56.10 0.1 1 106 9 ASN CB C 39.70 0.1 1 107 9 ASN N N 117.63 0.1 1 108 9 ASN ND2 N 114.90 0.1 1 109 10 ALA H H 7.60 0.01 1 110 10 ALA HA H 4.01 0.01 1 111 10 ALA HB H 1.50 0.01 1 112 10 ALA C C 177.98 0.1 1 113 10 ALA CA C 53.90 0.1 1 114 10 ALA CB C 18.40 0.1 1 115 10 ALA N N 116.53 0.1 1 116 11 ARG H H 7.09 0.01 1 117 11 ARG HA H 4.25 0.01 1 118 11 ARG HB2 H 1.88 0.01 2 119 11 ARG HB3 H 1.69 0.01 2 120 11 ARG HG2 H 1.66 0.01 1 121 11 ARG HG3 H 1.66 0.01 1 122 11 ARG HD2 H 3.11 0.01 2 123 11 ARG HD3 H 3.08 0.01 2 124 11 ARG C C 176.28 0.1 1 125 11 ARG CA C 55.70 0.1 1 126 11 ARG CB C 30.60 0.1 1 127 11 ARG CG C 27.10 0.1 1 128 11 ARG CD C 44.20 0.1 1 129 11 ARG N N 114.33 0.1 1 130 12 GLN H H 7.13 0.01 1 131 12 GLN HA H 3.85 0.01 1 132 12 GLN HB2 H 1.94 0.01 2 133 12 GLN HB3 H 1.62 0.01 2 134 12 GLN HG2 H 1.85 0.01 2 135 12 GLN HG3 H 1.58 0.01 2 136 12 GLN HE21 H 6.31 0.01 1 137 12 GLN HE22 H 6.31 0.01 1 138 12 GLN C C 174.98 0.1 1 139 12 GLN CA C 54.40 0.1 1 140 12 GLN CB C 28.90 0.1 1 141 12 GLN CG C 33.10 0.1 1 142 12 GLN N N 118.63 0.1 1 143 12 GLN NE2 N 115.40 0.1 1 144 13 ARG H H 8.45 0.01 1 145 13 ARG HA H 3.97 0.01 1 146 13 ARG HB2 H 1.83 0.01 1 147 13 ARG HB3 H 1.83 0.01 1 148 13 ARG HG2 H 1.68 0.01 1 149 13 ARG HG3 H 1.68 0.01 1 150 13 ARG HD2 H 3.27 0.01 1 151 13 ARG HD3 H 3.27 0.01 1 152 13 ARG C C 177.08 0.1 1 153 13 ARG CA C 58.90 0.1 1 154 13 ARG CB C 29.50 0.1 1 155 13 ARG CG C 27.40 0.1 1 156 13 ARG CD C 43.20 0.1 1 157 13 ARG N N 121.13 0.1 1 158 14 ARG H H 7.99 0.01 1 159 14 ARG HA H 4.70 0.01 1 160 14 ARG HB2 H 1.70 0.01 2 161 14 ARG HB3 H 1.49 0.01 2 162 14 ARG HG2 H 1.48 0.01 1 163 14 ARG HG3 H 1.48 0.01 1 164 14 ARG HD2 H 3.16 0.01 1 165 14 ARG HD3 H 3.16 0.01 1 166 14 ARG C C 177.08 0.1 1 167 14 ARG CA C 52.40 0.1 1 168 14 ARG CB C 30.90 0.1 1 169 14 ARG N N 116.43 0.1 1 170 15 PRO HA H 4.17 0.01 1 171 15 PRO HB2 H 2.16 0.01 2 172 15 PRO HB3 H 1.69 0.01 2 173 15 PRO HG2 H 1.99 0.01 1 174 15 PRO HG3 H 1.99 0.01 1 175 15 PRO HD2 H 3.57 0.01 2 176 15 PRO HD3 H 3.47 0.01 2 177 15 PRO C C 176.28 0.1 1 178 15 PRO CA C 63.30 0.1 1 179 15 PRO CB C 32.50 0.1 1 180 15 PRO CG C 27.70 0.1 1 181 15 PRO CD C 51.00 0.1 1 182 16 ARG H H 8.90 0.01 1 183 16 ARG HA H 4.98 0.01 1 184 16 ARG HB2 H 2.01 0.01 2 185 16 ARG HB3 H 1.40 0.01 2 186 16 ARG HG2 H 1.96 0.01 1 187 16 ARG HG3 H 1.96 0.01 1 188 16 ARG HD2 H 3.34 0.01 1 189 16 ARG HD3 H 3.34 0.01 1 190 16 ARG C C 176.28 0.1 1 191 16 ARG CA C 51.40 0.1 1 192 16 ARG CB C 32.40 0.1 1 193 16 ARG CG C 27.00 0.1 1 194 16 ARG CD C 40.80 0.1 1 195 16 ARG N N 123.63 0.1 1 196 17 SER H H 9.14 0.01 1 197 17 SER HA H 4.40 0.01 1 198 17 SER HB2 H 4.26 0.01 2 199 17 SER HB3 H 4.12 0.01 2 200 17 SER C C 174.78 0.1 1 201 17 SER CA C 58.50 0.1 1 202 17 SER CB C 63.70 0.1 1 203 17 SER N N 116.83 0.1 1 204 18 LEU H H 8.71 0.01 1 205 18 LEU HA H 3.83 0.01 1 206 18 LEU HB2 H 1.80 0.01 2 207 18 LEU HB3 H 1.46 0.01 2 208 18 LEU HG H 1.45 0.01 1 209 18 LEU HD1 H 1.01 0.01 2 210 18 LEU HD2 H 0.86 0.01 2 211 18 LEU C C 178.78 0.1 1 212 18 LEU CA C 58.30 0.1 1 213 18 LEU CB C 40.20 0.1 1 214 18 LEU CG C 27.10 0.1 1 215 18 LEU CD1 C 25.40 0.1 1 216 18 LEU CD2 C 22.80 0.1 1 217 18 LEU N N 121.73 0.1 1 218 19 GLU H H 8.48 0.01 1 219 19 GLU HA H 3.93 0.01 1 220 19 GLU HB2 H 2.04 0.01 2 221 19 GLU HB3 H 1.90 0.01 2 222 19 GLU HG2 H 2.36 0.01 2 223 19 GLU HG3 H 2.28 0.01 2 224 19 GLU C C 178.88 0.1 1 225 19 GLU CA C 59.60 0.1 1 226 19 GLU CB C 28.90 0.1 1 227 19 GLU CG C 36.60 0.1 1 228 19 GLU N N 116.63 0.1 1 229 20 THR H H 7.62 0.01 1 230 20 THR HA H 3.53 0.01 1 231 20 THR HB H 4.04 0.01 1 232 20 THR HG2 H 0.29 0.01 1 233 20 THR C C 173.58 0.1 1 234 20 THR CA C 66.40 0.1 1 235 20 THR CB C 67.30 0.1 1 236 20 THR CG2 C 21.60 0.1 1 237 20 THR N N 119.93 0.1 1 238 21 VAL H H 7.23 0.01 1 239 21 VAL HA H 3.10 0.01 1 240 21 VAL HB H 1.96 0.01 1 241 21 VAL HG1 H 1.07 0.01 2 242 21 VAL HG2 H 0.81 0.01 2 243 21 VAL C C 177.68 0.1 1 244 21 VAL CA C 66.30 0.1 1 245 21 VAL CB C 31.10 0.1 1 246 21 VAL CG1 C 23.20 0.1 1 247 21 VAL CG2 C 22.20 0.1 1 248 21 VAL N N 119.43 0.1 1 249 22 ARG H H 8.42 0.01 1 250 22 ARG HA H 3.71 0.01 1 251 22 ARG HB2 H 1.86 0.01 1 252 22 ARG HB3 H 1.86 0.01 1 253 22 ARG HG2 H 1.53 0.01 1 254 22 ARG HG3 H 1.53 0.01 1 255 22 ARG HD2 H 3.27 0.01 2 256 22 ARG HD3 H 3.19 0.01 2 257 22 ARG C C 178.68 0.1 1 258 22 ARG CA C 60.40 0.1 1 259 22 ARG CB C 30.00 0.1 1 260 22 ARG CG C 30.00 0.1 1 261 22 ARG CD C 43.60 0.1 1 262 22 ARG N N 116.93 0.1 1 263 23 ARG H H 7.68 0.01 1 264 23 ARG HA H 3.98 0.01 1 265 23 ARG HB2 H 2.20 0.01 1 266 23 ARG HB3 H 2.20 0.01 1 267 23 ARG HG2 H 1.80 0.01 2 268 23 ARG HG3 H 1.64 0.01 2 269 23 ARG HD2 H 3.42 0.01 2 270 23 ARG HD3 H 3.19 0.01 2 271 23 ARG C C 177.28 0.1 1 272 23 ARG CA C 60.00 0.1 1 273 23 ARG CB C 28.50 0.1 1 274 23 ARG CG C 27.70 0.1 1 275 23 ARG CD C 43.60 0.1 1 276 23 ARG N N 122.23 0.1 1 277 24 TRP H H 8.28 0.01 1 278 24 TRP HA H 4.56 0.01 1 279 24 TRP HB2 H 3.93 0.01 2 280 24 TRP HB3 H 2.88 0.01 2 281 24 TRP HD1 H 7.05 0.01 1 282 24 TRP HE1 H 10.71 0.01 1 283 24 TRP HE3 H 7.59 0.01 1 284 24 TRP HZ2 H 7.52 0.01 1 285 24 TRP HZ3 H 7.46 0.01 1 286 24 TRP HH2 H 7.36 0.01 1 287 24 TRP C C 178.78 0.1 1 288 24 TRP CA C 58.30 0.1 1 289 24 TRP CB C 28.70 0.1 1 290 24 TRP N N 120.13 0.1 1 291 24 TRP NE1 N 130.20 0.1 1 292 25 VAL H H 8.09 0.01 1 293 25 VAL HA H 3.52 0.01 1 294 25 VAL HB H 2.08 0.01 1 295 25 VAL HG1 H 0.79 0.01 2 296 25 VAL HG2 H 0.26 0.01 2 297 25 VAL C C 179.88 0.1 1 298 25 VAL CA C 66.50 0.1 1 299 25 VAL CB C 31.10 0.1 1 300 25 VAL CG1 C 23.60 0.1 1 301 25 VAL CG2 C 20.60 0.1 1 302 25 VAL N N 117.93 0.1 1 303 26 ARG H H 8.06 0.01 1 304 26 ARG HA H 4.14 0.01 1 305 26 ARG HB2 H 2.09 0.01 1 306 26 ARG HB3 H 2.09 0.01 1 307 26 ARG HG2 H 1.87 0.01 2 308 26 ARG HG3 H 1.75 0.01 2 309 26 ARG HD2 H 3.29 0.01 2 310 26 ARG HD3 H 3.35 0.01 2 311 26 ARG C C 177.98 0.1 1 312 26 ARG CA C 59.40 0.1 1 313 26 ARG CB C 30.00 0.1 1 314 26 ARG CG C 28.10 0.1 1 315 26 ARG CD C 43.80 0.1 1 316 26 ARG N N 122.73 0.1 1 317 27 GLU H H 8.35 0.01 1 318 27 GLU HA H 4.31 0.01 1 319 27 GLU HB2 H 2.31 0.01 2 320 27 GLU HB3 H 2.08 0.01 2 321 27 GLU HG2 H 2.65 0.01 1 322 27 GLU HG3 H 2.65 0.01 1 323 27 GLU C C 174.68 0.1 1 324 27 GLU CA C 56.10 0.1 1 325 27 GLU CB C 30.00 0.1 1 326 27 GLU CG C 36.90 0.1 1 327 27 GLU N N 117.43 0.1 1 328 28 SER H H 7.96 0.01 1 329 28 SER HA H 4.32 0.01 1 330 28 SER HB2 H 4.17 0.01 1 331 28 SER HB3 H 4.17 0.01 1 332 28 SER C C 174.78 0.1 1 333 28 SER CA C 58.90 0.1 1 334 28 SER CB C 60.70 0.1 1 335 28 SER N N 111.83 0.1 1 336 29 ARG H H 8.33 0.01 1 337 29 ARG HA H 4.40 0.01 1 338 29 ARG HB2 H 2.26 0.01 2 339 29 ARG HB3 H 1.41 0.01 2 340 29 ARG HG2 H 1.79 0.01 2 341 29 ARG HG3 H 1.57 0.01 2 342 29 ARG HD2 H 3.27 0.01 2 343 29 ARG HD3 H 3.16 0.01 2 344 29 ARG C C 173.68 0.1 1 345 29 ARG CA C 55.00 0.1 1 346 29 ARG CB C 30.60 0.1 1 347 29 ARG CG C 27.40 0.1 1 348 29 ARG CD C 43.80 0.1 1 349 29 ARG N N 114.43 0.1 1 350 30 ILE H H 7.47 0.01 1 351 30 ILE HA H 4.85 0.01 1 352 30 ILE HB H 1.57 0.01 1 353 30 ILE HG12 H 1.10 0.01 1 354 30 ILE HG13 H 1.10 0.01 1 355 30 ILE HG2 H 0.43 0.01 1 356 30 ILE HD1 H 0.71 0.01 1 357 30 ILE C C 174.58 0.1 1 358 30 ILE CA C 57.90 0.1 1 359 30 ILE CB C 37.80 0.1 1 360 30 ILE CG1 C 26.70 0.1 1 361 30 ILE CG2 C 17.20 0.1 1 362 30 ILE CD1 C 11.10 0.1 1 363 30 ILE N N 117.33 0.1 1 364 31 PHE H H 9.08 0.01 1 365 31 PHE HA H 4.52 0.01 1 366 31 PHE HB2 H 2.85 0.01 2 367 31 PHE HB3 H 2.77 0.01 2 368 31 PHE HD1 H 7.19 0.01 1 369 31 PHE HD2 H 7.19 0.01 1 370 31 PHE HE1 H 7.33 0.01 1 371 31 PHE HE2 H 7.33 0.01 1 372 31 PHE HZ H 7.33 0.01 1 373 31 PHE C C 173.18 0.1 1 374 31 PHE CA C 55.20 0.1 1 375 31 PHE CB C 43.60 0.1 1 376 31 PHE N N 127.93 0.1 1 377 34 PRO HA H 4.52 0.01 1 378 34 PRO HB2 H 1.22 0.01 2 379 34 PRO HB3 H 1.00 0.01 2 380 34 PRO HG2 H 0.70 0.01 1 381 34 PRO HG3 H 0.70 0.01 1 382 34 PRO HD2 H 3.40 0.01 2 383 34 PRO HD3 H 3.26 0.01 2 384 34 PRO C C 175.38 0.1 1 385 34 PRO CA C 62.10 0.1 1 386 34 PRO CB C 32.40 0.1 1 387 34 PRO CG C 27.30 0.1 1 388 34 PRO CD C 50.20 0.1 1 389 35 VAL H H 8.60 0.01 1 390 35 VAL HA H 4.22 0.01 1 391 35 VAL HB H 1.83 0.01 1 392 35 VAL HG1 H 0.78 0.01 2 393 35 VAL HG2 H 0.75 0.01 2 394 35 VAL C C 174.48 0.1 1 395 35 VAL CA C 60.60 0.1 1 396 35 VAL CB C 34.10 0.1 1 397 35 VAL CG1 C 21.00 0.1 1 398 35 VAL CG2 C 20.60 0.1 1 399 35 VAL N N 119.83 0.1 1 400 36 LYS H H 8.52 0.01 1 401 36 LYS HA H 4.33 0.01 1 402 36 LYS HB2 H 1.69 0.01 2 403 36 LYS HB3 H 1.40 0.01 2 404 36 LYS HG2 H 1.02 0.01 1 405 36 LYS HG3 H 1.02 0.01 1 406 36 LYS HD2 H 0.86 0.01 1 407 36 LYS HD3 H 0.86 0.01 1 408 36 LYS HE2 H 2.75 0.01 1 409 36 LYS HE3 H 2.75 0.01 1 410 36 LYS C C 175.28 0.1 1 411 36 LYS CA C 55.90 0.1 1 412 36 LYS CB C 33.30 0.1 1 413 36 LYS CG C 24.80 0.1 1 414 36 LYS CD C 29.30 0.1 1 415 36 LYS CE C 42.00 0.1 1 416 36 LYS N N 126.33 0.1 1 417 37 ASP H H 8.48 0.01 1 418 37 ASP HA H 4.68 0.01 1 419 37 ASP HB2 H 2.55 0.01 2 420 37 ASP HB3 H 2.19 0.01 2 421 37 ASP C C 175.38 0.1 1 422 37 ASP CA C 52.90 0.1 1 423 37 ASP CB C 41.90 0.1 1 424 37 ASP N N 127.53 0.1 1 425 38 GLY H H 8.59 0.01 1 426 38 GLY HA2 H 4.01 0.01 2 427 38 GLY HA3 H 3.58 0.01 2 428 38 GLY C C 175.38 0.1 1 429 38 GLY CA C 46.80 0.1 1 430 38 GLY N N 114.33 0.1 1 431 39 ARG H H 8.95 0.01 1 432 39 ARG HA H 4.26 0.01 1 433 39 ARG HB2 H 1.99 0.01 2 434 39 ARG HB3 H 1.76 0.01 2 435 39 ARG HG2 H 1.64 0.01 1 436 39 ARG HG3 H 1.64 0.01 1 437 39 ARG HD2 H 3.24 0.01 1 438 39 ARG HD3 H 3.24 0.01 1 439 39 ARG C C 175.28 0.1 1 440 39 ARG CA C 56.10 0.1 1 441 39 ARG CB C 30.60 0.1 1 442 39 ARG CG C 27.20 0.1 1 443 39 ARG CD C 43.30 0.1 1 444 39 ARG N N 125.73 0.1 1 445 40 GLU H H 7.82 0.01 1 446 40 GLU HA H 4.63 0.01 1 447 40 GLU HB2 H 2.02 0.01 2 448 40 GLU HB3 H 2.17 0.01 2 449 40 GLU HG2 H 2.35 0.01 1 450 40 GLU HG3 H 2.35 0.01 1 451 40 GLU C C 174.38 0.1 1 452 40 GLU CA C 54.40 0.1 1 453 40 GLU CB C 32.20 0.1 1 454 40 GLU CG C 35.90 0.1 1 455 40 GLU N N 119.53 0.1 1 456 41 TYR H H 8.56 0.01 1 457 41 TYR HA H 5.01 0.01 1 458 41 TYR HB2 H 2.82 0.01 2 459 41 TYR HB3 H 2.61 0.01 2 460 41 TYR HD1 H 6.88 0.01 1 461 41 TYR HD2 H 6.88 0.01 1 462 41 TYR HE1 H 6.74 0.01 1 463 41 TYR HE2 H 6.74 0.01 1 464 41 TYR C C 174.48 0.1 1 465 41 TYR CA C 57.90 0.1 1 466 41 TYR CB C 41.90 0.1 1 467 41 TYR N N 119.73 0.1 1 468 42 LEU H H 9.14 0.01 1 469 42 LEU HA H 5.18 0.01 1 470 42 LEU HB2 H 1.53 0.01 2 471 42 LEU HB3 H 1.17 0.01 2 472 42 LEU HG H 1.17 0.01 1 473 42 LEU HD1 H 0.87 0.01 2 474 42 LEU HD2 H 0.86 0.01 2 475 42 LEU C C 175.38 0.1 1 476 42 LEU CA C 53.10 0.1 1 477 42 LEU CB C 43.60 0.1 1 478 42 LEU CG C 25.50 0.1 1 479 42 LEU CD1 C 22.80 0.1 1 480 42 LEU CD2 C 22.80 0.1 1 481 42 LEU N N 121.73 0.1 1 482 43 PHE H H 10.04 0.01 1 483 43 PHE HA H 4.60 0.01 1 484 43 PHE HB2 H 2.77 0.01 2 485 43 PHE HB3 H 2.46 0.01 2 486 43 PHE HD1 H 6.28 0.01 1 487 43 PHE HD2 H 6.28 0.01 1 488 43 PHE HE1 H 6.46 0.01 1 489 43 PHE HE2 H 6.46 0.01 1 490 43 PHE C C 175.38 0.1 1 491 43 PHE CA C 55.60 0.1 1 492 43 PHE CB C 40.80 0.1 1 493 43 PHE N N 123.43 0.1 1 494 44 HIS H H 9.07 0.01 1 495 44 HIS HA H 4.02 0.01 1 496 44 HIS HB2 H 2.87 0.01 2 497 44 HIS HB3 H 2.73 0.01 2 498 44 HIS HD2 H 6.74 0.01 1 499 44 HIS HE1 H 7.72 0.01 1 500 44 HIS C C 177.08 0.1 1 501 44 HIS CA C 58.50 0.1 1 502 44 HIS CB C 31.30 0.1 1 503 44 HIS N N 124.33 0.1 1 504 45 GLU H H 8.32 0.01 1 505 45 GLU HA H 4.09 0.01 1 506 45 GLU HB2 H 2.10 0.01 2 507 45 GLU HB3 H 1.95 0.01 2 508 45 GLU HG2 H 2.20 0.01 1 509 45 GLU HG3 H 2.20 0.01 1 510 45 GLU C C 176.68 0.1 1 511 45 GLU CA C 59.40 0.1 1 512 45 GLU CB C 28.90 0.1 1 513 45 GLU CG C 35.40 0.1 1 514 45 GLU N N 124.73 0.1 1 515 46 SER H H 9.62 0.01 1 516 46 SER HA H 4.67 0.01 1 517 46 SER HB2 H 4.09 0.01 1 518 46 SER HB3 H 4.09 0.01 1 519 46 SER C C 174.48 0.1 1 520 46 SER CA C 58.00 0.1 1 521 46 SER CB C 63.90 0.1 1 522 46 SER N N 115.63 0.1 1 523 47 ALA H H 8.31 0.01 1 524 47 ALA HA H 4.92 0.01 1 525 47 ALA HB H 1.42 0.01 1 526 47 ALA C C 177.98 0.1 1 527 47 ALA CA C 52.90 0.1 1 528 47 ALA CB C 18.50 0.1 1 529 47 ALA N N 124.73 0.1 1 530 48 VAL H H 8.81 0.01 1 531 48 VAL HA H 5.16 0.01 1 532 48 VAL HB H 2.33 0.01 1 533 48 VAL HG1 H 1.20 0.01 2 534 48 VAL HG2 H 1.02 0.01 2 535 48 VAL C C 173.68 0.1 1 536 48 VAL CA C 59.10 0.1 1 537 48 VAL CB C 36.50 0.1 1 538 48 VAL CG1 C 21.70 0.1 1 539 48 VAL CG2 C 18.60 0.1 1 540 48 VAL N N 116.23 0.1 1 541 49 LYS H H 8.52 0.01 1 542 49 LYS HA H 4.90 0.01 1 543 49 LYS HB2 H 1.49 0.01 2 544 49 LYS HB3 H 1.32 0.01 2 545 49 LYS HG2 H 0.73 0.01 1 546 49 LYS HG3 H 0.73 0.01 1 547 49 LYS HD2 H 0.28 0.01 1 548 49 LYS HD3 H 0.28 0.01 1 549 49 LYS HE2 H 2.25 0.01 2 550 49 LYS HE3 H 1.90 0.01 2 551 49 LYS C C 176.18 0.1 1 552 49 LYS CA C 55.30 0.1 1 553 49 LYS CB C 32.40 0.1 1 554 49 LYS CG C 23.50 0.1 1 555 49 LYS CD C 28.50 0.1 1 556 49 LYS CE C 41.10 0.1 1 557 49 LYS N N 122.83 0.1 1 558 50 VAL H H 8.80 0.01 1 559 50 VAL HA H 4.27 0.01 1 560 50 VAL HB H 1.99 0.01 1 561 50 VAL HG1 H 0.92 0.01 2 562 50 VAL HG2 H 0.79 0.01 2 563 50 VAL C C 174.48 0.1 1 564 50 VAL CA C 60.70 0.1 1 565 50 VAL CB C 33.70 0.1 1 566 50 VAL CG1 C 21.40 0.1 1 567 50 VAL CG2 C 20.00 0.1 1 568 50 VAL N N 125.73 0.1 1 569 51 ASP H H 8.37 0.01 1 570 51 ASP HA H 4.68 0.01 1 571 51 ASP HB2 H 2.70 0.01 2 572 51 ASP HB3 H 2.49 0.01 2 573 51 ASP C C 175.58 0.1 1 574 51 ASP CA C 53.70 0.1 1 575 51 ASP CB C 41.70 0.1 1 576 51 ASP N N 123.83 0.1 1 577 52 LEU H H 8.33 0.01 1 578 52 LEU HA H 4.26 0.01 1 579 52 LEU HB2 H 1.58 0.01 1 580 52 LEU HB3 H 1.58 0.01 1 581 52 LEU HG H 1.58 0.01 1 582 52 LEU HD1 H 0.92 0.01 2 583 52 LEU HD2 H 0.84 0.01 2 584 52 LEU C C 176.58 0.1 1 585 52 LEU CA C 55.30 0.1 1 586 52 LEU CB C 42.70 0.1 1 587 52 LEU CG C 27.00 0.1 1 588 52 LEU CD1 C 24.90 0.1 1 589 52 LEU CD2 C 23.30 0.1 1 590 52 LEU N N 122.53 0.1 1 591 53 ASN H H 8.49 0.01 1 592 53 ASN HA H 4.30 0.01 1 593 53 ASN HB2 H 1.65 0.01 1 594 53 ASN HB3 H 1.65 0.01 1 595 53 ASN HD21 H 7.63 0.01 2 596 53 ASN HD22 H 6.89 0.01 2 597 53 ASN C C 174.18 0.1 1 598 53 ASN CA C 53.10 0.1 1 599 53 ASN CB C 38.60 0.1 1 600 53 ASN N N 118.43 0.1 1 601 53 ASN ND2 N 113.30 0.1 1 602 54 ARG H H 7.95 0.01 1 603 54 ARG HA H 4.70 0.01 1 604 54 ARG HB2 H 1.85 0.01 2 605 54 ARG HB3 H 1.69 0.01 2 606 54 ARG HG2 H 1.69 0.01 1 607 54 ARG HG3 H 1.69 0.01 1 608 54 ARG HD2 H 3.22 0.01 1 609 54 ARG HD3 H 3.22 0.01 1 610 54 ARG C C 173.28 0.1 1 611 54 ARG CA C 53.70 0.1 1 612 54 ARG CB C 30.20 0.1 1 613 54 ARG N N 121.53 0.1 1 614 55 PRO HA H 4.47 0.01 1 615 55 PRO HB2 H 2.28 0.01 2 616 55 PRO HB3 H 1.88 0.01 2 617 55 PRO HG2 H 2.00 0.01 1 618 55 PRO HG3 H 2.00 0.01 1 619 55 PRO HD2 H 3.75 0.01 2 620 55 PRO HD3 H 3.61 0.01 2 621 55 PRO C C 176.48 0.1 1 622 55 PRO CA C 63.00 0.1 1 623 55 PRO CB C 31.90 0.1 1 624 55 PRO CG C 27.50 0.1 1 625 55 PRO CD C 50.60 0.1 1 626 56 VAL H H 8.32 0.01 1 627 56 VAL HA H 4.14 0.01 1 628 56 VAL HB H 2.07 0.01 1 629 56 VAL HG1 H 0.90 0.01 2 630 56 VAL HG2 H 0.93 0.01 2 631 56 VAL C C 175.88 0.1 1 632 56 VAL CA C 62.40 0.1 1 633 56 VAL CB C 32.40 0.1 1 634 56 VAL CG1 C 21.40 0.1 1 635 56 VAL CG2 C 20.60 0.1 1 636 56 VAL N N 120.63 0.1 1 637 57 THR H H 8.05 0.01 1 638 57 THR HA H 4.38 0.01 1 639 57 THR HB H 4.26 0.01 1 640 57 THR HG2 H 1.22 0.01 1 641 57 THR C C 174.58 0.1 1 642 57 THR CA C 61.70 0.1 1 643 57 THR CB C 69.90 0.1 1 644 57 THR CG2 C 21.50 0.1 1 645 57 THR N N 117.23 0.1 1 646 58 GLY H H 8.47 0.01 1 647 58 GLY HA2 H 4.04 0.01 1 648 58 GLY HA3 H 4.04 0.01 1 649 58 GLY C C 174.18 0.1 1 650 58 GLY CA C 45.50 0.1 1 651 58 GLY N N 111.03 0.1 1 652 59 SER H H 8.27 0.01 1 653 59 SER HA H 4.40 0.01 1 654 59 SER HB2 H 3.87 0.01 1 655 59 SER HB3 H 3.87 0.01 1 656 59 SER C C 174.68 0.1 1 657 59 SER CA C 59.00 0.1 1 658 59 SER CB C 63.60 0.1 1 659 59 SER N N 115.93 0.1 1 660 60 LEU H H 8.22 0.01 1 661 60 LEU HA H 4.30 0.01 1 662 60 LEU HB2 H 1.64 0.01 1 663 60 LEU HB3 H 1.64 0.01 1 664 60 LEU HG H 1.65 0.01 1 665 60 LEU HD1 H 0.93 0.01 2 666 60 LEU HD2 H 0.88 0.01 2 667 60 LEU C C 177.08 0.1 1 668 60 LEU CA C 55.70 0.1 1 669 60 LEU CB C 41.80 0.1 1 670 60 LEU CG C 27.10 0.1 1 671 60 LEU CD1 C 24.60 0.1 1 672 60 LEU CD2 C 23.90 0.1 1 673 60 LEU N N 123.93 0.1 1 674 61 LEU H H 7.96 0.01 1 675 61 LEU HA H 4.26 0.01 1 676 61 LEU HB2 H 1.65 0.01 1 677 61 LEU HB3 H 1.65 0.01 1 678 61 LEU HG H 1.65 0.01 1 679 61 LEU HD1 H 0.91 0.01 2 680 61 LEU HD2 H 0.86 0.01 2 681 61 LEU C C 177.08 0.1 1 682 61 LEU CA C 55.70 0.1 1 683 61 LEU CB C 42.00 0.1 1 684 61 LEU CG C 27.20 0.1 1 685 61 LEU CD1 C 25.00 0.1 1 686 61 LEU CD2 C 23.60 0.1 1 687 61 LEU N N 121.13 0.1 1 688 62 LYS H H 8.02 0.01 1 689 62 LYS HA H 4.24 0.01 1 690 62 LYS HB2 H 1.80 0.01 1 691 62 LYS HB3 H 1.80 0.01 1 692 62 LYS HG2 H 1.46 0.01 1 693 62 LYS HG3 H 1.46 0.01 1 694 62 LYS HD2 H 1.68 0.01 1 695 62 LYS HD3 H 1.68 0.01 1 696 62 LYS HE2 H 3.21 0.01 2 697 62 LYS HE3 H 3.02 0.01 2 698 62 LYS C C 176.18 0.1 1 699 62 LYS CA C 56.80 0.1 1 700 62 LYS CB C 32.80 0.1 1 701 62 LYS CG C 24.90 0.1 1 702 62 LYS CD C 29.30 0.1 1 703 62 LYS CE C 42.20 0.1 1 704 62 LYS N N 121.03 0.1 1 705 63 ARG H H 8.16 0.01 1 706 63 ARG HA H 4.32 0.01 1 707 63 ARG HB2 H 1.81 0.01 1 708 63 ARG HB3 H 1.81 0.01 1 709 63 ARG HG2 H 1.63 0.01 1 710 63 ARG HG3 H 1.63 0.01 1 711 63 ARG HD2 H 3.20 0.01 1 712 63 ARG HD3 H 3.20 0.01 1 713 63 ARG C C 176.08 0.1 1 714 63 ARG CA C 56.50 0.1 1 715 63 ARG CB C 30.50 0.1 1 716 63 ARG CG C 27.10 0.1 1 717 63 ARG CD C 43.40 0.1 1 718 63 ARG N N 121.33 0.1 1 719 64 ILE H H 8.16 0.01 1 720 64 ILE HA H 4.18 0.01 1 721 64 ILE HB H 1.86 0.01 1 722 64 ILE HG12 H 1.47 0.01 1 723 64 ILE HG13 H 1.47 0.01 1 724 64 ILE HG2 H 1.20 0.01 1 725 64 ILE HD1 H 0.89 0.01 1 726 64 ILE C C 175.48 0.1 1 727 64 ILE CA C 61.30 0.1 1 728 64 ILE CB C 38.40 0.1 1 729 64 ILE CG1 C 27.30 0.1 1 730 64 ILE CG2 C 17.30 0.1 1 731 64 ILE CD1 C 12.50 0.1 1 732 64 ILE N N 121.73 0.1 1 733 65 ARG H H 8.38 0.01 1 734 65 ARG HA H 4.42 0.01 1 735 65 ARG HB2 H 1.91 0.01 2 736 65 ARG HB3 H 1.75 0.01 2 737 65 ARG HG2 H 1.64 0.01 1 738 65 ARG HG3 H 1.64 0.01 1 739 65 ARG HD2 H 3.21 0.01 1 740 65 ARG HD3 H 3.21 0.01 1 741 65 ARG C C 174.38 0.1 1 742 65 ARG CA C 55.70 0.1 1 743 65 ARG CB C 30.90 0.1 1 744 65 ARG CG C 27.20 0.1 1 745 65 ARG CD C 43.60 0.1 1 746 65 ARG N N 125.53 0.1 1 747 66 ASN H H 8.10 0.01 1 748 66 ASN HA H 4.51 0.01 1 749 66 ASN HB2 H 2.79 0.01 2 750 66 ASN HB3 H 2.72 0.01 2 751 66 ASN C C 175.88 0.1 1 752 66 ASN CA C 54.60 0.1 1 753 66 ASN CB C 41.20 0.1 1 754 66 ASN N N 126.03 0.1 1 755 67 GLY H H 8.39 0.01 1 756 67 GLY HA2 H 3.95 0.01 1 757 67 GLY HA3 H 3.95 0.01 1 758 67 GLY C C 174.18 0.1 1 759 67 GLY CA C 45.50 0.1 1 760 67 GLY N N 113.83 0.1 1 761 68 LYS H H 8.32 0.01 1 762 68 LYS HA H 4.34 0.01 1 763 68 LYS HB2 H 1.83 0.01 2 764 68 LYS HB3 H 1.73 0.01 2 765 68 LYS HG2 H 1.42 0.01 1 766 68 LYS HG3 H 1.42 0.01 1 767 68 LYS HD2 H 1.42 0.01 1 768 68 LYS HD3 H 1.42 0.01 1 769 68 LYS HE2 H 3.00 0.01 1 770 68 LYS HE3 H 3.00 0.01 1 771 68 LYS C C 176.38 0.1 1 772 68 LYS CA C 56.30 0.1 1 773 68 LYS CB C 33.00 0.1 1 774 68 LYS CG C 24.80 0.1 1 775 68 LYS CD C 29.10 0.1 1 776 68 LYS CE C 42.00 0.1 1 777 68 LYS N N 120.73 0.1 1 778 69 LYS H H 8.34 0.01 1 779 69 LYS HA H 4.31 0.01 1 780 69 LYS HB2 H 1.83 0.01 2 781 69 LYS HB3 H 1.73 0.01 2 782 69 LYS HG2 H 1.46 0.01 1 783 69 LYS HG3 H 1.46 0.01 1 784 69 LYS HD2 H 1.46 0.01 1 785 69 LYS HD3 H 1.46 0.01 1 786 69 LYS HE2 H 3.02 0.01 1 787 69 LYS HE3 H 3.02 0.01 1 788 69 LYS C C 175.78 0.1 1 789 69 LYS CA C 56.10 0.1 1 790 69 LYS CB C 33.00 0.1 1 791 69 LYS CG C 24.60 0.1 1 792 69 LYS CD C 29.20 0.1 1 793 69 LYS CE C 42.10 0.1 1 794 69 LYS N N 122.73 0.1 1 795 70 ALA H H 8.33 0.01 1 796 70 ALA HA H 4.33 0.01 1 797 70 ALA HB H 1.41 0.01 1 798 70 ALA C C 177.08 0.1 1 799 70 ALA CA C 52.30 0.1 1 800 70 ALA CB C 19.40 0.1 1 801 70 ALA N N 125.93 0.1 1 802 71 LYS H H 8.31 0.01 1 803 71 LYS HA H 4.37 0.01 1 804 71 LYS HB2 H 1.91 0.01 2 805 71 LYS HB3 H 1.79 0.01 2 806 71 LYS HG2 H 1.48 0.01 1 807 71 LYS HG3 H 1.48 0.01 1 808 71 LYS HD2 H 1.73 0.01 1 809 71 LYS HD3 H 1.73 0.01 1 810 71 LYS HE2 H 3.03 0.01 1 811 71 LYS HE3 H 3.03 0.01 1 812 71 LYS C C 175.28 0.1 1 813 71 LYS CA C 56.30 0.1 1 814 71 LYS CB C 33.00 0.1 1 815 71 LYS CG C 24.80 0.1 1 816 71 LYS CD C 29.20 0.1 1 817 71 LYS CE C 42.20 0.1 1 818 71 LYS N N 121.13 0.1 1 819 72 SER H H 7.99 0.01 1 820 72 SER HA H 4.33 0.01 1 821 72 SER HB2 H 3.91 0.01 1 822 72 SER HB3 H 3.91 0.01 1 823 72 SER C C 178.18 0.1 1 824 72 SER CA C 59.80 0.1 1 825 72 SER CB C 64.70 0.1 1 826 72 SER N N 122.73 0.1 1 stop_ save_