data_15217 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE OF YKVR PROTEIN FROM BACILLUS SUBTILIS: NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SR358 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Swapna G. V.T. . 2 "Chi Ho" K. . . 3 Cunningham K. . . 4 Ma L. -C. . 5 Xiao R. . . 6 Baran M. C. . 7 Acton T. B. . 8 Liu J. . . 9 Rost B. . . 10 Montelione G. T. . stop_ _BMRB_accession_number 15217 _BMRB_flat_file_name bmr15217.str _Entry_type new _Submission_date 2007-04-18 _Accession_date 2007-04-18 _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" 716 "13C chemical shifts" 353 "15N chemical shifts" 101 stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_title ; NMR Solution Structure of Ykvr Protein from Bacillus Subtilis: Northeast Structural Genomics Consortium Target SR358 ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Swapna G. V.T. . 2 "Chi Ho" K. . . 3 Cunningham K. . . 4 Ma L. -C. . 5 Xiao R. . . 6 Baran M. C. . 7 Acton T. B. . 8 Liu J. . . 9 Rost B. . . 10 Montelione G. T. . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "YKVR Monomer" loop_ _Mol_system_component_name _Mol_label "full length protein" $YKVR_PROTEIN stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_YKVR_PROTEIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YKVR_PROTEIN _Molecular_mass 12246.754 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MVKTLRLNNVTLEMAAYQEE SEPKRKIAFTLNVTSETYHD IAVLLYEKTFNVEVPERDLA FRGEMTNYSTSLTNLYEPGA VSEFYIEITEIDKNADSLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 LYS 4 THR 5 LEU 6 ARG 7 LEU 8 ASN 9 ASN 10 VAL 11 THR 12 LEU 13 GLU 14 MET 15 ALA 16 ALA 17 TYR 18 GLN 19 GLU 20 GLU 21 SER 22 GLU 23 PRO 24 LYS 25 ARG 26 LYS 27 ILE 28 ALA 29 PHE 30 THR 31 LEU 32 ASN 33 VAL 34 THR 35 SER 36 GLU 37 THR 38 TYR 39 HIS 40 ASP 41 ILE 42 ALA 43 VAL 44 LEU 45 LEU 46 TYR 47 GLU 48 LYS 49 THR 50 PHE 51 ASN 52 VAL 53 GLU 54 VAL 55 PRO 56 GLU 57 ARG 58 ASP 59 LEU 60 ALA 61 PHE 62 ARG 63 GLY 64 GLU 65 MET 66 THR 67 ASN 68 TYR 69 SER 70 THR 71 SER 72 LEU 73 THR 74 ASN 75 LEU 76 TYR 77 GLU 78 PRO 79 GLY 80 ALA 81 VAL 82 SER 83 GLU 84 PHE 85 TYR 86 ILE 87 GLU 88 ILE 89 THR 90 GLU 91 ILE 92 ASP 93 LYS 94 ASN 95 ALA 96 ASP 97 SER 98 LEU 99 GLU 100 HIS 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS stop_ _Sequence_homology_query_date 2007-05-10 _Sequence_homology_query_revised_last_date 2007-05-10 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 EMBL CAB13253.1 "ykvR [Bacillus subtilis subsp.subtilis str. 168]" 109.38 96 99 100 2e-47 REF NP_389263.1 "hypothetical protein BSU13800[Bacillus subtilis subsp. subtilis str. 168]" 109.38 96 99 100 2e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $YKVR_PROTEIN Bacteria 1423 ? ? Bacillus subtilis YKVR stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $YKVR_PROTEIN "recombinant technology" BACTERIA ESCHERICHIA COLI BL21(DE3)MAGIC VECTOR PET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.17 MM PROTEIN, 0.02 MM SODIUM AZIDE, 20mM MES, 100mM DTT, 100mM NaCl, 5mM CaCl2 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YKVR_PROTEIN 1.17 mM "[U-10% 13C; U-100% 15N]" "SODIUM AZIDE" 0.02 mM "natural abundance" MES 20 mM "natural abundance" DTT 100 mM "natural abundance" NaCl 100 mM "natural abundance" CaCl2 5 mM "natural abundance" stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1.17 MM PROTEIN, 0.02 MM SODIUM AZIDE, 20mM MES, 100mM DTT, 100mM NaCl, 5mM CaCl2 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YKVR_PROTEIN 1.17 mM "[U-100% 13C; U-100% 15N]" "SODIUM AZIDE" 0.02 mM "natural abundance" MES 20 mM "natural abundance" DTT 100 mM "natural abundance" NaCl 100 mM "natural abundance" CaCl2 5 mM "natural abundance" stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 1.17 MM PROTEIN, 0.02 MM SODIUM AZIDE, 20mM MES, 100mM DTT, 100mM NaCl, 5mM CaCl2 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YKVR_PROTEIN 1.17 mM "[U-100% 13C; U-100% 15N]" "SODIUM AZIDE" 0.02 mM "natural abundance" MES 20 mM "natural abundance" DTT 100 mM "natural abundance" NaCl 100 mM "natural abundance" CaCl2 5 mM "natural abundance" stop_ save_ ############################ # Computer software used # ############################ save_CNS_1.1,_X-PLOR _Saveframe_category software _Name CNS_1.1,_X-PLOR _Version 2.0.6 loop_ _Vendor _Address _Electronic_address "Brunger, Adams, Clore, Gros, Nilges and Read" ? ? stop_ loop_ _Task refinement stop_ save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN _Version 2.1 loop_ _Vendor _Address _Electronic_address "Zimmerman, Moseley, Kulikowski, Montelione" ? ? stop_ loop_ _Task "chemical shift assignment" stop_ save_ save_AVS _Saveframe_category software _Name AVS loop_ _Vendor _Address _Electronic_address "Moseley and Montelione" ? ? stop_ loop_ _Task "validation of assignments" stop_ save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AUTOSTRUCTURE _Version 2.1.1 loop_ _Vendor _Address _Electronic_address "Huang,Y-J.,Powers,R.,Montelione, G.T." "CABM, Rutgers University" ? "Huang,Y-J, Tejero,R.,Powers,R.,Montelione, G.T." "CABM, Rutgers University" ? stop_ loop_ _Task "structure solution" stop_ _Details ; PROTEINS: Struc. Funct. Bioinfomatics 2006, 62:587-603 J. Amer. Chem. Soc., 2006 127:1665-74 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CBCA(CO)NH" _Sample_label $sample_2 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCACB" _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-15N HSQC" _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H-13C HSQC" _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHA(CO)NH" _Sample_label $sample_2 save_ save_3D_HBHANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HBHANH" _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HCCH-TOCSY" _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-15N NOESY" _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name "3D 1H-13C NOESY" _Sample_label $sample_3 save_ save_3D_HcccoNH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name "3D HcccoNH-TOCSY" _Sample_label $sample_2 save_ save_3D_CccoNH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name "3D CccoNH-TOCSY" _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CBCA(CO)NH save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCACB save_ save_2D_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-15N_HSQC save_ save_2D_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-13C_HSQC save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HNCO save_ save_3D_HBHA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HBHA(CO)NH save_ save_3D_HBHANH _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HBHANH save_ save_3D_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HCCH-TOCSY save_ save_3D_1H-15N_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_1H-15N_NOESY save_ save_3D_1H-13C_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_1H-13C_NOESY save_ save_3D_HcccoNH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_HcccoNH-TOCSY save_ save_3D_CccoNH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_CccoNH-TOCSY save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units "ionic strength" 105 ? mM pH 6.5 ? pH pressure 1 ? atm temperature 293 ? K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 protons ppm 0.0 external direct ? ? ? 1.0 DSS C 13 protons ppm 0.0 external indirect ? ? ? 0.251449530 DSS N 15 protons ppm 0.0 external indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $3D_CBCA(CO)NH_1 $3D_HNCACB_2 $2D_1H-15N_HSQC_3 $3D_HBHANH_7 $3D_HCCH-TOCSY stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "full length protein" loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.11 0.02 1 2 1 1 MET HB2 H 2.12 0.02 1 3 1 1 MET HB3 H 2.12 0.02 1 4 1 1 MET HG2 H 2.59 0.02 1 5 1 1 MET HG3 H 2.59 0.02 1 6 1 1 MET HE H 2.16 0.02 1 7 1 1 MET CA C 55.03 0.2 1 8 1 1 MET CB C 33.8 0.2 1 9 1 1 MET CG C 30.9 0.2 1 10 1 1 MET CE C 16.9 0.2 1 11 2 2 VAL H H 8.44 0.02 1 12 2 2 VAL HA H 3.79 0.02 1 13 2 2 VAL HB H 1.56 0.02 1 14 2 2 VAL HG1 H 0.11 0.02 2 15 2 2 VAL HG2 H 0.63 0.02 2 16 2 2 VAL CA C 62.9 0.2 1 17 2 2 VAL CB C 32.1 0.2 1 18 2 2 VAL CG1 C 21.3 0.2 2 19 2 2 VAL CG2 C 21.1 0.2 2 20 2 2 VAL N N 125.8 0.2 1 21 3 3 LYS H H 8.98 0.02 1 22 3 3 LYS HA H 4.65 0.02 1 23 3 3 LYS HB2 H 1.83 0.02 1 24 3 3 LYS HB3 H 1.83 0.02 1 25 3 3 LYS HG2 H 1.45 0.02 1 26 3 3 LYS HG3 H 1.45 0.02 1 27 3 3 LYS HD2 H 1.67 0.02 2 28 3 3 LYS HD3 H 1.635 0.02 2 29 3 3 LYS HE2 H 2.98 0.02 1 30 3 3 LYS HE3 H 2.98 0.02 1 31 3 3 LYS CA C 57.1 0.2 1 32 3 3 LYS CB C 36.4 0.2 1 33 3 3 LYS CG C 24.7 0.2 1 34 3 3 LYS CD C 29.3 0.2 1 35 3 3 LYS CE C 41.8 0.2 1 36 3 3 LYS N N 124.6 0.2 1 37 4 4 THR H H 7.74 0.02 1 38 4 4 THR HA H 4.31 0.02 1 39 4 4 THR HB H 4.02 0.02 1 40 4 4 THR HG2 H 1.07 0.02 1 41 4 4 THR CA C 64.99 0.2 1 42 4 4 THR CB C 68.7 0.2 1 43 4 4 THR CG2 C 22.2 0.2 1 44 4 4 THR N N 117.9 0.2 1 45 5 5 LEU H H 8.46 0.02 1 46 5 5 LEU HA H 4.85 0.02 1 47 5 5 LEU HB2 H 1.41 0.02 2 48 5 5 LEU HB3 H 1.25 0.02 2 49 5 5 LEU HG H 0.93 0.02 1 50 5 5 LEU HD1 H 0.51 0.02 1 51 5 5 LEU HD2 H -0.12 0.02 1 52 5 5 LEU CA C 52.7 0.2 1 53 5 5 LEU CB C 45.19 0.2 1 54 5 5 LEU CG C 27.61 0.2 1 55 5 5 LEU CD1 C 22.99 0.2 1 56 5 5 LEU CD2 C 26.2 0.2 1 57 5 5 LEU N N 130.6 0.2 1 58 6 6 ARG H H 9.05 0.02 1 59 6 6 ARG HA H 5.50 0.02 1 60 6 6 ARG HB2 H 1.40 0.02 2 61 6 6 ARG HB3 H 1.68 0.02 2 62 6 6 ARG HG2 H 1.47 0.02 2 63 6 6 ARG HG3 H 1.20 0.02 2 64 6 6 ARG HD2 H 2.99 0.02 2 65 6 6 ARG HD3 H 3.06 0.02 2 66 6 6 ARG HE H 7.07 0.02 1 67 6 6 ARG CA C 54.35 0.2 1 68 6 6 ARG CB C 33.08 0.2 1 69 6 6 ARG CG C 28.2 0.2 1 70 6 6 ARG CD C 43.5 0.2 1 71 6 6 ARG N N 123.1 0.2 1 72 6 6 ARG NE N 84.3 0.2 1 73 7 7 LEU H H 8.29 0.02 1 74 7 7 LEU HA H 4.87 0.02 1 75 7 7 LEU HB2 H 1.586 0.02 2 76 7 7 LEU HB3 H 0.93 0.02 2 77 7 7 LEU HG H 1.19 0.02 1 78 7 7 LEU HD1 H 0.23 0.02 1 79 7 7 LEU HD2 H 0.496 0.02 1 80 7 7 LEU CA C 52.27 0.2 1 81 7 7 LEU CB C 43.8 0.2 1 82 7 7 LEU CG C 25.97 0.2 1 83 7 7 LEU CD1 C 24.5 0.2 1 84 7 7 LEU CD2 C 24.9 0.2 1 85 7 7 LEU N N 121.3 0.2 1 86 8 8 ASN H H 9.22 0.02 1 87 8 8 ASN HA H 4.58 0.02 1 88 8 8 ASN HB2 H 3.14 0.02 2 89 8 8 ASN HB3 H 3.07 0.02 2 90 8 8 ASN HD21 H 7.02 0.02 2 91 8 8 ASN HD22 H 7.78 0.02 2 92 8 8 ASN CA C 54.18 0.2 1 93 8 8 ASN CB C 36.4 0.2 1 94 8 8 ASN N N 121.7 0.2 1 95 8 8 ASN ND2 N 115.1 0.2 1 96 9 9 ASN HA H 4.18 0.02 1 97 9 9 ASN HB2 H 3.00 0.02 2 98 9 9 ASN HB3 H 3.10 0.02 2 99 9 9 ASN HD21 H 6.89 0.02 2 100 9 9 ASN HD22 H 7.61 0.02 2 101 9 9 ASN CA C 54.8 0.2 1 102 9 9 ASN CB C 38.2 0.2 1 103 9 9 ASN ND2 N 113.0 0.2 1 104 10 10 VAL H H 8.22 0.02 1 105 10 10 VAL HA H 4.09 0.02 1 106 10 10 VAL HB H 2.34 0.02 1 107 10 10 VAL HG1 H 0.87 0.02 1 108 10 10 VAL HG2 H 1.00 0.02 1 109 10 10 VAL CA C 62.82 0.2 1 110 10 10 VAL CB C 32.45 0.2 1 111 10 10 VAL CG1 C 20.95 0.2 1 112 10 10 VAL CG2 C 21.54 0.2 1 113 10 10 VAL N N 124.5 0.2 1 114 11 11 THR H H 8.496 0.02 1 115 11 11 THR HA H 4.67 0.02 1 116 11 11 THR HB H 4.006 0.02 1 117 11 11 THR HG2 H 1.15 0.02 1 118 11 11 THR CA C 63.83 0.2 1 119 11 11 THR CB C 68.98 0.2 1 120 11 11 THR CG2 C 22.26 0.2 1 121 11 11 THR N N 123.6 0.2 1 122 12 12 LEU H H 9.70 0.02 1 123 12 12 LEU HA H 4.67 0.02 1 124 12 12 LEU HB2 H 1.34 0.02 2 125 12 12 LEU HB3 H 1.41 0.02 2 126 12 12 LEU HG H 1.483 0.02 1 127 12 12 LEU HD1 H 0.676 0.02 1 128 12 12 LEU HD2 H 0.83 0.02 1 129 12 12 LEU CA C 53.48 0.2 1 130 12 12 LEU CB C 46.06 0.2 1 131 12 12 LEU CG C 26.87 0.2 1 132 12 12 LEU CD1 C 26.04 0.2 1 133 12 12 LEU CD2 C 23.69 0.2 1 134 12 12 LEU N N 129.9 0.2 1 135 13 13 GLU H H 8.50 0.02 1 136 13 13 GLU HA H 4.85 0.02 1 137 13 13 GLU HB2 H 1.87 0.02 1 138 13 13 GLU HB3 H 1.87 0.02 1 139 13 13 GLU HG2 H 2.00 0.02 2 140 13 13 GLU HG3 H 2.18 0.02 2 141 13 13 GLU CA C 54.5 0.2 1 142 13 13 GLU CB C 31.6 0.2 1 143 13 13 GLU CG C 36.96 0.2 1 144 13 13 GLU N N 121.1 0.2 1 145 14 14 MET H H 9.34 0.02 1 146 14 14 MET HA H 4.75 0.02 1 147 14 14 MET HB2 H 1.89 0.02 2 148 14 14 MET HB3 H 2.186 0.02 2 149 14 14 MET HG2 H 2.17 0.02 2 150 14 14 MET HG3 H 1.79 0.02 2 151 14 14 MET HE H 1.288 0.02 1 152 14 14 MET CA C 55.38 0.2 1 153 14 14 MET CB C 33.823 0.2 1 154 14 14 MET CG C 31.71 0.2 1 155 14 14 MET CE C 16.31 0.2 1 156 14 14 MET N N 124.3 0.2 1 157 15 15 ALA H H 9.04 0.02 1 158 15 15 ALA HA H 4.49 0.02 1 159 15 15 ALA HB H 1.402 0.02 1 160 15 15 ALA CA C 52.57 0.2 1 161 15 15 ALA CB C 19.87 0.2 1 162 15 15 ALA N N 125.9 0.2 1 163 16 16 ALA H H 7.88 0.02 1 164 16 16 ALA HA H 4.526 0.02 1 165 16 16 ALA HB H 1.522 0.02 1 166 16 16 ALA CA C 52.58 0.2 1 167 16 16 ALA CB C 21.4 0.2 1 168 16 16 ALA N N 119.4 0.2 1 169 17 17 TYR H H 8.27 0.02 1 170 17 17 TYR HA H 5.29 0.02 1 171 17 17 TYR HB2 H 3.23 0.02 2 172 17 17 TYR HB3 H 2.68 0.02 2 173 17 17 TYR HD1 H 7.17 0.02 1 174 17 17 TYR HD2 H 7.17 0.02 1 175 17 17 TYR HE1 H 6.64 0.02 1 176 17 17 TYR HE2 H 6.64 0.02 1 177 17 17 TYR CA C 59.16 0.2 1 178 17 17 TYR CB C 41.7 0.2 1 179 17 17 TYR CD1 C 133.1 0.2 1 180 17 17 TYR CD2 C 133.1 0.2 1 181 17 17 TYR CE1 C 118.0 0.2 1 182 17 17 TYR CE2 C 118.0 0.2 1 183 17 17 TYR N N 120.3 0.2 1 184 18 18 GLN H H 8.61 0.02 1 185 18 18 GLN HA H 4.35 0.02 1 186 18 18 GLN HB2 H 2.02 0.02 2 187 18 18 GLN HB3 H 1.89 0.02 2 188 18 18 GLN HG2 H 2.32 0.02 1 189 18 18 GLN HG3 H 2.32 0.02 1 190 18 18 GLN HE21 H 7.583 0.02 2 191 18 18 GLN HE22 H 6.80 0.02 2 192 18 18 GLN CA C 54.92 0.2 1 193 18 18 GLN CB C 32.57 0.2 1 194 18 18 GLN CG C 33.91 0.2 1 195 18 18 GLN N N 128.0 0.2 1 196 18 18 GLN NE2 N 112.3 0.2 1 197 19 19 GLU H H 8.37 0.02 1 198 19 19 GLU HA H 5.015 0.02 1 199 19 19 GLU HB2 H 2.05 0.02 2 200 19 19 GLU HB3 H 2.00 0.02 2 201 19 19 GLU HG2 H 2.05 0.02 2 202 19 19 GLU HG3 H 2.17 0.02 2 203 19 19 GLU CA C 54.7 0.2 1 204 19 19 GLU CB C 34.8 0.2 1 205 19 19 GLU CG C 36.5 0.2 1 206 19 19 GLU N N 122.9 0.2 1 207 20 20 GLU H H 8.92 0.02 1 208 20 20 GLU HA H 4.74 0.02 1 209 20 20 GLU HB2 H 1.87 0.02 2 210 20 20 GLU HB3 H 2.165 0.02 2 211 20 20 GLU HG2 H 2.25 0.02 2 212 20 20 GLU HG3 H 2.28 0.02 2 213 20 20 GLU CA C 55.1 0.2 1 214 20 20 GLU CB C 33.8 0.2 1 215 20 20 GLU CG C 36.2 0.2 1 216 20 20 GLU N N 123.3 0.2 1 217 21 21 SER H H 9.07 0.02 1 218 21 21 SER HA H 4.43 0.02 1 219 21 21 SER HB2 H 3.76 0.02 2 220 21 21 SER HB3 H 3.83 0.02 2 221 21 21 SER CA C 59.3 0.2 1 222 21 21 SER CB C 65.0 0.2 1 223 21 21 SER N N 114.8 0.2 1 224 22 22 GLU H H 7.67 0.02 1 225 22 22 GLU HA H 4.50 0.02 1 226 22 22 GLU HB2 H 1.95 0.02 2 227 22 22 GLU HB3 H 1.81 0.02 2 228 22 22 GLU HG2 H 2.16 0.02 1 229 22 22 GLU HG3 H 2.16 0.02 1 230 22 22 GLU CA C 53.1 0.2 1 231 22 22 GLU CB C 31.75 0.2 1 232 22 22 GLU CG C 35.4 0.2 1 233 22 22 GLU N N 119.913 0.2 1 234 23 23 PRO HA H 4.636 0.02 1 235 23 23 PRO HB2 H 2.16 0.02 2 236 23 23 PRO HB3 H 2.42 0.02 2 237 23 23 PRO HG2 H 1.81 0.02 2 238 23 23 PRO HG3 H 2.05 0.02 2 239 23 23 PRO HD2 H 3.84 0.02 2 240 23 23 PRO HD3 H 3.48 0.02 2 241 23 23 PRO CA C 64.2 0.2 1 242 23 23 PRO CB C 34.2 0.2 1 243 23 23 PRO CG C 25.07 0.2 1 244 23 23 PRO CD C 50.03 0.2 1 245 24 24 LYS H H 7.37 0.02 1 246 24 24 LYS HA H 4.48 0.02 1 247 24 24 LYS HB2 H 1.48 0.02 2 248 24 24 LYS HB3 H 1.77 0.02 2 249 24 24 LYS HG2 H 1.25 0.02 2 250 24 24 LYS HG3 H 1.34 0.02 2 251 24 24 LYS HD2 H 1.63 0.02 2 252 24 24 LYS HD3 H 1.71 0.02 2 253 24 24 LYS HE2 H 2.97 0.02 1 254 24 24 LYS HE3 H 2.97 0.02 1 255 24 24 LYS CA C 54.2 0.2 1 256 24 24 LYS CB C 36.4 0.2 1 257 24 24 LYS CG C 24.7 0.2 1 258 24 24 LYS CD C 29.4 0.2 1 259 24 24 LYS CE C 42.0 0.2 1 260 24 24 LYS N N 119.4 0.2 1 261 25 25 ARG H H 8.73 0.02 1 262 25 25 ARG HA H 4.47 0.02 1 263 25 25 ARG HB2 H 1.17 0.02 2 264 25 25 ARG HB3 H 1.443 0.02 2 265 25 25 ARG HG2 H 1.135 0.02 2 266 25 25 ARG HG3 H 1.37 0.02 2 267 25 25 ARG HD2 H 2.75 0.02 2 268 25 25 ARG HD3 H 3.08 0.02 2 269 25 25 ARG HE H 7.44 0.02 1 270 25 25 ARG CA C 57.0 0.2 1 271 25 25 ARG CB C 28.9 0.2 1 272 25 25 ARG CG C 26.7 0.2 1 273 25 25 ARG CD C 43.23 0.2 1 274 25 25 ARG N N 121.9 0.2 1 275 25 25 ARG NE N 83.6 0.2 1 276 26 26 LYS H H 8.22 0.02 1 277 26 26 LYS HA H 5.27 0.02 1 278 26 26 LYS HB2 H 1.64 0.02 2 279 26 26 LYS HB3 H 1.54 0.02 2 280 26 26 LYS HG2 H 1.09 0.02 2 281 26 26 LYS HG3 H 1.43 0.02 2 282 26 26 LYS HD2 H 1.466 0.02 1 283 26 26 LYS HD3 H 1.466 0.02 1 284 26 26 LYS HE2 H 2.719 0.02 2 285 26 26 LYS HE3 H 2.74 0.02 2 286 26 26 LYS CA C 55.0 0.2 1 287 26 26 LYS CB C 36.9 0.2 1 288 26 26 LYS CG C 24.0 0.2 1 289 26 26 LYS CD C 29.86 0.2 1 290 26 26 LYS CE C 41.9 0.2 1 291 26 26 LYS N N 124.5 0.2 1 292 27 27 ILE H H 9.10 0.02 1 293 27 27 ILE HA H 5.32 0.02 1 294 27 27 ILE HB H 2.04 0.02 1 295 27 27 ILE HG12 H 1.93 0.02 2 296 27 27 ILE HG13 H 1.35 0.02 2 297 27 27 ILE HG2 H 1.18 0.02 1 298 27 27 ILE HD1 H 0.89 0.02 1 299 27 27 ILE CA C 59.0 0.2 1 300 27 27 ILE CB C 42.48 0.2 1 301 27 27 ILE CG1 C 26.1 0.2 1 302 27 27 ILE CG2 C 18.6 0.2 1 303 27 27 ILE CD1 C 15.33 0.2 1 304 27 27 ILE N N 116.4 0.2 1 305 28 28 ALA H H 8.73 0.02 1 306 28 28 ALA HA H 5.46 0.02 1 307 28 28 ALA HB H 1.313 0.02 1 308 28 28 ALA CA C 50.6 0.2 1 309 28 28 ALA CB C 21.96 0.2 1 310 28 28 ALA N N 124.9 0.2 1 311 29 29 PHE H H 8.75 0.02 1 312 29 29 PHE HA H 5.42 0.02 1 313 29 29 PHE HB2 H 3.45 0.02 2 314 29 29 PHE HB3 H 3.59 0.02 2 315 29 29 PHE HD1 H 6.78 0.02 1 316 29 29 PHE HD2 H 6.78 0.02 1 317 29 29 PHE CA C 55.68 0.2 1 318 29 29 PHE CB C 43.1 0.2 1 319 29 29 PHE CD1 C 132.4 0.2 1 320 29 29 PHE CD2 C 132.4 0.2 1 321 29 29 PHE N N 118.8 0.2 1 322 30 30 THR H H 7.98 0.02 1 323 30 30 THR HA H 5.69 0.02 1 324 30 30 THR HB H 3.965 0.02 1 325 30 30 THR HG2 H 1.15 0.02 1 326 30 30 THR CA C 59.9 0.2 1 327 30 30 THR CB C 71.13 0.2 1 328 30 30 THR CG2 C 22.6 0.2 1 329 30 30 THR N N 114.1 0.2 1 330 31 31 LEU H H 9.36 0.02 1 331 31 31 LEU HA H 5.02 0.02 1 332 31 31 LEU HB2 H 1.58 0.02 2 333 31 31 LEU HB3 H 1.67 0.02 2 334 31 31 LEU HG H 1.835 0.02 1 335 31 31 LEU HD1 H 0.96 0.02 1 336 31 31 LEU HD2 H 1.01 0.02 1 337 31 31 LEU CA C 52.99 0.2 1 338 31 31 LEU CB C 45.4 0.2 1 339 31 31 LEU CG C 26.81 0.2 1 340 31 31 LEU CD1 C 26.4 0.2 1 341 31 31 LEU CD2 C 24.06 0.2 1 342 31 31 LEU N N 125.3 0.2 1 343 32 32 ASN H H 9.16 0.02 1 344 32 32 ASN HA H 5.21 0.02 1 345 32 32 ASN HB2 H 2.542 0.02 2 346 32 32 ASN HB3 H 2.722 0.02 2 347 32 32 ASN HD21 H 7.30 0.02 2 348 32 32 ASN HD22 H 6.63 0.02 2 349 32 32 ASN CA C 52.66 0.2 1 350 32 32 ASN CB C 38.6 0.2 1 351 32 32 ASN N N 123.6 0.2 1 352 32 32 ASN ND2 N 109.1 0.2 1 353 33 33 VAL H H 8.88 0.02 1 354 33 33 VAL HA H 4.08 0.02 1 355 33 33 VAL HB H 1.67 0.02 1 356 33 33 VAL HG1 H 0.73 0.02 1 357 33 33 VAL HG2 H 0.195 0.02 1 358 33 33 VAL CA C 61.94 0.2 1 359 33 33 VAL CB C 34.6 0.2 1 360 33 33 VAL CG1 C 21.68 0.2 1 361 33 33 VAL CG2 C 20.68 0.2 1 362 33 33 VAL N N 124.5 0.2 1 363 34 34 THR H H 7.65 0.02 1 364 34 34 THR HA H 5.13 0.02 1 365 34 34 THR HB H 4.792 0.02 1 366 34 34 THR HG2 H 1.25 0.02 1 367 34 34 THR CA C 59.2 0.2 1 368 34 34 THR CB C 72.83 0.2 1 369 34 34 THR CG2 C 21.780 0.2 1 370 34 34 THR N N 114.3 0.2 1 371 35 35 SER H H 9.33 0.02 1 372 35 35 SER HA H 4.02 0.02 1 373 35 35 SER HB2 H 3.88 0.02 2 374 35 35 SER HB3 H 3.97 0.02 2 375 35 35 SER CA C 62.0 0.2 1 376 35 35 SER CB C 62.4 0.2 1 377 35 35 SER N N 116.2 0.2 1 378 36 36 GLU H H 8.36 0.02 1 379 36 36 GLU HA H 4.33 0.02 1 380 36 36 GLU HB2 H 2.05 0.02 2 381 36 36 GLU HB3 H 2.11 0.02 2 382 36 36 GLU HG2 H 2.365 0.02 1 383 36 36 GLU HG3 H 2.365 0.02 1 384 36 36 GLU CA C 58.9 0.2 1 385 36 36 GLU CB C 30.2 0.2 1 386 36 36 GLU CG C 36.96 0.2 1 387 36 36 GLU N N 119.2 0.2 1 388 37 37 THR H H 7.58 0.02 1 389 37 37 THR HA H 4.65 0.02 1 390 37 37 THR HB H 4.6 0.02 1 391 37 37 THR HG2 H 1.24 0.02 1 392 37 37 THR CA C 61.62 0.2 1 393 37 37 THR CB C 70.63 0.2 1 394 37 37 THR CG2 C 22.52 0.2 1 395 37 37 THR N N 108.8 0.2 1 396 38 38 TYR H H 7.99 0.02 1 397 38 38 TYR HA H 3.89 0.02 1 398 38 38 TYR HB2 H 3.12 0.02 2 399 38 38 TYR HB3 H 2.86 0.02 2 400 38 38 TYR HD1 H 6.88 0.02 1 401 38 38 TYR HD2 H 6.88 0.02 1 402 38 38 TYR HE1 H 6.78 0.02 1 403 38 38 TYR HE2 H 6.78 0.02 1 404 38 38 TYR CA C 61.98 0.2 1 405 38 38 TYR CB C 38.6 0.2 1 406 38 38 TYR CD1 C 133.0 0.2 1 407 38 38 TYR CD2 C 133.0 0.2 1 408 38 38 TYR CE1 C 118.2 0.2 1 409 38 38 TYR CE2 C 118.2 0.2 1 410 38 38 TYR N N 121.7 0.2 1 411 39 39 HIS H H 8.77 0.02 1 412 39 39 HIS HA H 3.95 0.02 1 413 39 39 HIS HB2 H 3.246 0.02 2 414 39 39 HIS HB3 H 3.21 0.02 2 415 39 39 HIS HE1 H 8.46 0.02 1 416 39 39 HIS CA C 60.45 0.2 1 417 39 39 HIS CB C 28.35 0.2 1 418 39 39 HIS CE1 C 136.2 0.2 1 419 39 39 HIS N N 116.4 0.2 1 420 40 40 ASP H H 8.18 0.02 1 421 40 40 ASP HA H 4.28 0.02 1 422 40 40 ASP HB2 H 2.66 0.02 2 423 40 40 ASP HB3 H 2.78 0.02 2 424 40 40 ASP CA C 57.23 0.2 1 425 40 40 ASP CB C 39.98 0.2 1 426 40 40 ASP N N 117.2 0.2 1 427 41 41 ILE H H 7.70 0.02 1 428 41 41 ILE HA H 3.74 0.02 1 429 41 41 ILE HB H 1.80 0.02 1 430 41 41 ILE HG12 H 1.56 0.02 2 431 41 41 ILE HG13 H 1.21 0.02 2 432 41 41 ILE HG2 H 0.63 0.02 1 433 41 41 ILE HD1 H 0.75 0.02 1 434 41 41 ILE CA C 63.4 0.2 1 435 41 41 ILE CB C 37.0 0.2 1 436 41 41 ILE CG1 C 29.14 0.2 1 437 41 41 ILE CG2 C 17.75 0.2 1 438 41 41 ILE CD1 C 12.06 0.2 1 439 41 41 ILE N N 120.6 0.2 1 440 42 42 ALA H H 8.63 0.02 1 441 42 42 ALA HA H 3.79 0.02 1 442 42 42 ALA HB H 1.13 0.02 1 443 42 42 ALA CA C 55.78 0.2 1 444 42 42 ALA CB C 17.4 0.2 1 445 42 42 ALA N N 122.9 0.2 1 446 43 43 VAL H H 7.65 0.02 1 447 43 43 VAL HA H 3.39 0.02 1 448 43 43 VAL HB H 1.96 0.02 1 449 43 43 VAL HG1 H 0.86 0.02 1 450 43 43 VAL HG2 H 0.79 0.02 1 451 43 43 VAL CA C 65.7 0.2 1 452 43 43 VAL CB C 31.74 0.2 1 453 43 43 VAL CG1 C 21.45 0.2 1 454 43 43 VAL CG2 C 22.28 0.2 1 455 43 43 VAL N N 114.6 0.2 1 456 44 44 LEU H H 7.25 0.02 1 457 44 44 LEU HA H 4.30 0.02 1 458 44 44 LEU HB2 H 2.10 0.02 2 459 44 44 LEU HB3 H 1.726 0.02 2 460 44 44 LEU HG H 1.61 0.02 1 461 44 44 LEU HD1 H 1.04 0.02 1 462 44 44 LEU HD2 H 0.91 0.02 1 463 44 44 LEU CA C 57.9 0.2 1 464 44 44 LEU CB C 42.25 0.2 1 465 44 44 LEU CG C 27.1 0.2 1 466 44 44 LEU CD1 C 23.57 0.2 1 467 44 44 LEU CD2 C 26.04 0.2 1 468 44 44 LEU N N 122.8 0.2 1 469 45 45 LEU H H 8.06 0.02 1 470 45 45 LEU HA H 4.43 0.02 1 471 45 45 LEU HB2 H 1.67 0.02 2 472 45 45 LEU HB3 H 1.60 0.02 2 473 45 45 LEU HG H 1.58 0.02 1 474 45 45 LEU HD1 H 0.90 0.02 1 475 45 45 LEU HD2 H 0.84 0.02 1 476 45 45 LEU CA C 55.2 0.2 1 477 45 45 LEU CB C 41.6 0.2 1 478 45 45 LEU CG C 26.9 0.2 1 479 45 45 LEU CD1 C 25.06 0.2 1 480 45 45 LEU CD2 C 23.7 0.2 1 481 46 46 TYR H H 8.04 0.02 1 482 46 46 TYR HA H 5.38 0.02 1 483 46 46 TYR HB2 H 3.42 0.02 2 484 46 46 TYR HB3 H 2.90 0.02 2 485 46 46 TYR HD1 H 6.96 0.02 1 486 46 46 TYR HD2 H 6.96 0.02 1 487 46 46 TYR HE1 H 6.48 0.02 1 488 46 46 TYR HE2 H 6.48 0.02 1 489 46 46 TYR CA C 56.9 0.2 1 490 46 46 TYR CB C 40.5 0.2 1 491 46 46 TYR CD1 C 132.8 0.2 1 492 46 46 TYR CD2 C 132.8 0.2 1 493 46 46 TYR CE1 C 117.6 0.2 1 494 46 46 TYR CE2 C 117.6 0.2 1 495 46 46 TYR N N 122.7 0.2 1 496 47 47 GLU HA H 4.00 0.02 1 497 47 47 GLU HB2 H 1.94 0.02 2 498 47 47 GLU HB3 H 2.06 0.02 2 499 47 47 GLU HG2 H 2.36 0.02 2 500 47 47 GLU HG3 H 2.57 0.02 2 501 47 47 GLU CA C 57.7 0.2 1 502 47 47 GLU CB C 29.8 0.2 1 503 47 47 GLU CG C 36.9 0.2 1 504 48 48 LYS HA H 4.66 0.02 1 505 48 48 LYS HB2 H 1.79 0.02 1 506 48 48 LYS HB3 H 1.79 0.02 1 507 48 48 LYS HG2 H 1.44 0.02 2 508 48 48 LYS HG3 H 1.49 0.02 2 509 48 48 LYS HD2 H 1.65 0.02 1 510 48 48 LYS HD3 H 1.65 0.02 1 511 48 48 LYS HE2 H 2.93 0.02 1 512 48 48 LYS HE3 H 2.93 0.02 1 513 48 48 LYS CA C 57.45 0.2 1 514 48 48 LYS CB C 36.8 0.2 1 515 48 48 LYS CG C 25.6 0.2 1 516 48 48 LYS CD C 29.28 0.2 1 517 48 48 LYS CE C 41.9 0.2 1 518 49 49 THR H H 7.54 0.02 1 519 49 49 THR HA H 4.83 0.02 1 520 49 49 THR HB H 3.785 0.02 1 521 49 49 THR HG2 H 1.096 0.02 1 522 49 49 THR CA C 60.36 0.2 1 523 49 49 THR CB C 70.85 0.2 1 524 49 49 THR CG2 C 22.11 0.2 1 525 49 49 THR N N 115.8 0.2 1 526 50 50 PHE H H 9.03 0.02 1 527 50 50 PHE HA H 5.15 0.02 1 528 50 50 PHE HB2 H 2.76 0.02 2 529 50 50 PHE HB3 H 2.32 0.02 2 530 50 50 PHE HD1 H 6.82 0.02 1 531 50 50 PHE HD2 H 6.82 0.02 1 532 50 50 PHE HE1 H 7.32 0.02 1 533 50 50 PHE HE2 H 7.32 0.02 1 534 50 50 PHE CA C 55.68 0.2 1 535 50 50 PHE CB C 44.22 0.2 1 536 50 50 PHE CD1 C 132.3 0.2 1 537 50 50 PHE CD2 C 132.3 0.2 1 538 50 50 PHE CE1 C 131.1 0.2 1 539 50 50 PHE CE2 C 131.1 0.2 1 540 50 50 PHE N N 118.3 0.2 1 541 51 51 ASN H H 8.81 0.02 1 542 51 51 ASN HA H 4.92 0.02 1 543 51 51 ASN HB2 H 2.83 0.02 1 544 51 51 ASN HB3 H 2.83 0.02 1 545 51 51 ASN HD21 H 7.77 0.02 2 546 51 51 ASN HD22 H 7.00 0.02 2 547 51 51 ASN CA C 53.96 0.2 1 548 51 51 ASN CB C 37.9 0.2 1 549 51 51 ASN N N 121.1 0.2 1 550 51 51 ASN ND2 N 114.9 0.2 1 551 52 52 VAL H H 9.14 0.02 1 552 52 52 VAL HA H 4.37 0.02 1 553 52 52 VAL HB H 0.94 0.02 1 554 52 52 VAL HG1 H 0.36 0.02 1 555 52 52 VAL HG2 H 0.504 0.02 1 556 52 52 VAL CA C 61.66 0.2 1 557 52 52 VAL CB C 32.59 0.2 1 558 52 52 VAL CG1 C 21.95 0.2 1 559 52 52 VAL CG2 C 21.49 0.2 1 560 52 52 VAL N N 129.3 0.2 1 561 53 53 GLU H H 9.02 0.02 1 562 53 53 GLU HA H 5.09 0.02 1 563 53 53 GLU HB2 H 1.847 0.02 2 564 53 53 GLU HB3 H 1.62 0.02 2 565 53 53 GLU HG2 H 2.13 0.02 2 566 53 53 GLU HG3 H 2.25 0.02 2 567 53 53 GLU CA C 55.5 0.2 1 568 53 53 GLU CB C 31.94 0.2 1 569 53 53 GLU CG C 36.6 0.2 1 570 53 53 GLU N N 125.4 0.2 1 571 54 54 VAL H H 8.84 0.02 1 572 54 54 VAL HA H 4.68 0.02 1 573 54 54 VAL HB H 2.24 0.02 1 574 54 54 VAL HG1 H 0.65 0.02 1 575 54 54 VAL HG2 H 0.86 0.02 1 576 54 54 VAL CA C 58.9 0.2 1 577 54 54 VAL CB C 31.9 0.2 1 578 54 54 VAL CG1 C 22.53 0.2 1 579 54 54 VAL CG2 C 19.6 0.2 1 580 54 54 VAL N N 123.1 0.2 1 581 55 55 PRO HA H 4.48 0.02 1 582 55 55 PRO HB2 H 2.035 0.02 2 583 55 55 PRO HB3 H 2.37 0.02 2 584 55 55 PRO HG2 H 2.025 0.02 2 585 55 55 PRO HG3 H 1.875 0.02 2 586 55 55 PRO HD2 H 3.24 0.02 2 587 55 55 PRO HD3 H 3.77 0.02 2 588 55 55 PRO CA C 65.72 0.2 1 589 55 55 PRO CB C 32.04 0.2 1 590 55 55 PRO CG C 27.26 0.2 1 591 55 55 PRO CD C 50.52 0.2 1 592 56 56 GLU H H 10.05 0.02 1 593 56 56 GLU HA H 4.145 0.02 1 594 56 56 GLU HB2 H 2.22 0.02 2 595 56 56 GLU HB3 H 1.97 0.02 2 596 56 56 GLU HG2 H 2.33 0.02 1 597 56 56 GLU HG3 H 2.33 0.02 1 598 56 56 GLU CA C 58.58 0.2 1 599 56 56 GLU CB C 30.00 0.2 1 600 56 56 GLU CG C 37.9 0.2 1 601 56 56 GLU N N 118.00 0.2 1 602 57 57 ARG H H 7.55 0.02 1 603 57 57 ARG HA H 4.48 0.02 1 604 57 57 ARG HB2 H 1.524 0.02 2 605 57 57 ARG HB3 H 2.346 0.02 2 606 57 57 ARG HG2 H 1.836 0.02 2 607 57 57 ARG HG3 H 1.24 0.02 2 608 57 57 ARG HD2 H 3.22 0.02 2 609 57 57 ARG HD3 H 3.27 0.02 2 610 57 57 ARG HE H 8.86 0.02 1 611 57 57 ARG CA C 52.56 0.2 1 612 57 57 ARG CB C 29.99 0.2 1 613 57 57 ARG CG C 26.02 0.2 1 614 57 57 ARG CD C 40.5 0.2 1 615 57 57 ARG N N 116.4 0.2 1 616 57 57 ARG NE N 84.7 0.2 1 617 58 58 ASP H H 7.92 0.02 1 618 58 58 ASP HA H 4.25 0.02 1 619 58 58 ASP HB2 H 2.54 0.02 2 620 58 58 ASP HB3 H 3.04 0.02 2 621 58 58 ASP CA C 55.42 0.2 1 622 58 58 ASP CB C 39.86 0.2 1 623 58 58 ASP N N 118.4 0.2 1 624 59 59 LEU H H 6.93 0.02 1 625 59 59 LEU HA H 4.77 0.02 1 626 59 59 LEU HB2 H 1.64 0.02 2 627 59 59 LEU HB3 H 1.43 0.02 2 628 59 59 LEU HG H 1.502 0.02 1 629 59 59 LEU HD1 H 0.93 0.02 1 630 59 59 LEU HD2 H 0.901 0.02 1 631 59 59 LEU CA C 53.83 0.2 1 632 59 59 LEU CB C 45.8 0.2 1 633 59 59 LEU CG C 27.17 0.2 1 634 59 59 LEU CD1 C 23.98 0.2 1 635 59 59 LEU CD2 C 25.06 0.2 1 636 59 59 LEU N N 116.5 0.2 1 637 60 60 ALA H H 8.69 0.02 1 638 60 60 ALA HA H 5.353 0.02 1 639 60 60 ALA HB H 1.392 0.02 1 640 60 60 ALA CA C 52.02 0.2 1 641 60 60 ALA CB C 21.06 0.2 1 642 60 60 ALA N N 130.0 0.2 1 643 61 61 PHE H H 8.47 0.02 1 644 61 61 PHE HA H 4.933 0.02 1 645 61 61 PHE HB2 H 3.18 0.02 2 646 61 61 PHE HB3 H 3.379 0.02 2 647 61 61 PHE HD1 H 6.89 0.02 1 648 61 61 PHE HD2 H 6.89 0.02 1 649 61 61 PHE HE1 H 6.91 0.02 1 650 61 61 PHE HE2 H 6.91 0.02 1 651 61 61 PHE CA C 56.5 0.2 1 652 61 61 PHE CB C 39.72 0.2 1 653 61 61 PHE CD1 C 132.6 0.2 1 654 61 61 PHE CD2 C 132.6 0.2 1 655 61 61 PHE CE1 C 129.8 0.2 1 656 61 61 PHE CE2 C 129.8 0.2 1 657 61 61 PHE N N 117.5 0.2 1 658 62 62 ARG H H 9.27 0.02 1 659 62 62 ARG HA H 5.29 0.02 1 660 62 62 ARG HB2 H 1.86 0.02 2 661 62 62 ARG HB3 H 2.03 0.02 2 662 62 62 ARG HG2 H 1.66 0.02 2 663 62 62 ARG HG3 H 1.59 0.02 2 664 62 62 ARG HD2 H 3.26 0.02 2 665 62 62 ARG HD3 H 3.17 0.02 2 666 62 62 ARG HE H 7.35 0.02 1 667 62 62 ARG CA C 54.95 0.2 1 668 62 62 ARG CB C 30.8 0.2 1 669 62 62 ARG CG C 27.51 0.2 1 670 62 62 ARG CD C 43.3 0.2 1 671 62 62 ARG N N 122.5 0.2 1 672 62 62 ARG NE N 84.5 0.2 1 673 63 63 GLY H H 9.37 0.02 1 674 63 63 GLY HA2 H 5.44 0.02 2 675 63 63 GLY HA3 H 3.46 0.02 2 676 63 63 GLY CA C 45.0 0.2 1 677 63 63 GLY N N 112.7 0.2 1 678 64 64 GLU H H 9.09 0.02 1 679 64 64 GLU HA H 5.41 0.02 1 680 64 64 GLU HB2 H 1.97 0.02 2 681 64 64 GLU HB3 H 2.06 0.02 2 682 64 64 GLU HG2 H 2.18 0.02 2 683 64 64 GLU HG3 H 2.20 0.02 2 684 64 64 GLU CA C 53.16 0.2 1 685 64 64 GLU CB C 33.5 0.2 1 686 64 64 GLU CG C 35.0 0.2 1 687 64 64 GLU N N 118.4 0.2 1 688 65 65 MET H H 9.32 0.02 1 689 65 65 MET HA H 5.07 0.02 1 690 65 65 MET HB2 H 2.04 0.02 2 691 65 65 MET HB3 H 2.50 0.02 2 692 65 65 MET HG2 H 2.66 0.02 2 693 65 65 MET HG3 H 2.46 0.02 2 694 65 65 MET HE H 2.0 0.02 1 695 65 65 MET CA C 56.7 0.2 1 696 65 65 MET CB C 34.5 0.2 1 697 65 65 MET CG C 31.48 0.2 1 698 65 65 MET CE C 16.87 0.2 1 699 65 65 MET N N 124.9 0.2 1 700 66 66 THR H H 8.97 0.02 1 701 66 66 THR HA H 4.48 0.02 1 702 66 66 THR HB H 4.44 0.02 1 703 66 66 THR HG2 H 1.24 0.02 1 704 66 66 THR CA C 61.97 0.2 1 705 66 66 THR CB C 69.16 0.2 1 706 66 66 THR CG2 C 23.4 0.2 1 707 66 66 THR N N 120.3 0.2 1 708 67 67 ASN H H 7.85 0.02 1 709 67 67 ASN HA H 4.85 0.02 1 710 67 67 ASN HB2 H 2.54 0.02 2 711 67 67 ASN HB3 H 2.70 0.02 2 712 67 67 ASN HD21 H 6.80 0.02 2 713 67 67 ASN HD22 H 7.43 0.02 2 714 67 67 ASN CA C 54.24 0.2 1 715 67 67 ASN CB C 41.9 0.2 1 716 67 67 ASN N N 119.2 0.2 1 717 67 67 ASN ND2 N 111.7 0.2 1 718 68 68 TYR H H 8.72 0.02 1 719 68 68 TYR HA H 4.611 0.02 1 720 68 68 TYR HB2 H 2.688 0.02 1 721 68 68 TYR HB3 H 2.688 0.02 1 722 68 68 TYR CA C 54.6 0.2 1 723 68 68 TYR CB C 41.18 0.2 1 724 68 68 TYR N N 123.2 0.2 1 725 69 69 SER H H 8.16 0.02 1 726 69 69 SER HA H 4.45 0.02 1 727 69 69 SER HB2 H 3.88 0.02 2 728 69 69 SER HB3 H 3.96 0.02 2 729 69 69 SER CA C 58.913 0.2 1 730 69 69 SER CB C 65.0 0.2 1 731 69 69 SER N N 115.0 0.2 1 732 70 70 THR H H 8.25 0.02 1 733 70 70 THR HA H 4.20 0.02 1 734 70 70 THR HB H 4.045 0.02 1 735 70 70 THR HG2 H 1.12 0.02 1 736 70 70 THR CA C 62.2 0.2 1 737 70 70 THR CB C 70.06 0.2 1 738 70 70 THR CG2 C 21.263 0.2 1 739 70 70 THR N N 111.0 0.2 1 740 71 71 SER HA H 4.61 0.02 1 741 71 71 SER HB2 H 4.11 0.02 2 742 71 71 SER HB3 H 4.14 0.02 2 743 71 71 SER CA C 58.1 0.2 1 744 71 71 SER CB C 63.6 0.2 1 745 72 72 LEU H H 8.29 0.02 1 746 72 72 LEU HA H 4.30 0.02 1 747 72 72 LEU HB2 H 1.73 0.02 2 748 72 72 LEU HB3 H 1.41 0.02 2 749 72 72 LEU HD1 H 0.67 0.02 2 750 72 72 LEU HD2 H 0.60 0.02 2 751 72 72 LEU CA C 56.5 0.2 1 752 72 72 LEU CB C 40.6 0.2 1 753 72 72 LEU CG C 26.5 0.2 1 754 72 72 LEU CD1 C 26.5 0.2 2 755 72 72 LEU CD2 C 21.1 0.2 2 756 72 72 LEU N N 122.3 0.2 1 757 73 73 THR H H 8.00 0.02 1 758 73 73 THR HA H 5.11 0.02 1 759 73 73 THR HB H 4.05 0.02 1 760 73 73 THR HG2 H 0.51 0.02 1 761 73 73 THR CA C 59.3 0.2 1 762 73 73 THR CB C 71.95 0.2 1 763 73 73 THR CG2 C 20.6 0.2 1 764 74 74 ASN H H 8.37 0.02 1 765 74 74 ASN HA H 4.66 0.02 1 766 74 74 ASN HB2 H 2.80 0.02 2 767 74 74 ASN HB3 H 2.70 0.02 2 768 74 74 ASN HD21 H 6.97 0.02 2 769 74 74 ASN HD22 H 7.64 0.02 2 770 74 74 ASN CA C 52.78 0.2 1 771 74 74 ASN CB C 38.36 0.2 1 772 74 74 ASN N N 121.5 0.2 1 773 74 74 ASN ND2 N 112.1 0.2 1 774 75 75 LEU H H 8.02 0.02 1 775 75 75 LEU HA H 3.97 0.02 1 776 75 75 LEU HB2 H 1.12 0.02 2 777 75 75 LEU HB3 H 1.17 0.02 2 778 75 75 LEU HG H 1.24 0.02 1 779 75 75 LEU HD1 H 0.52 0.02 1 780 75 75 LEU HD2 H 0.50 0.02 1 781 75 75 LEU CA C 55.5 0.2 1 782 75 75 LEU CB C 41.8 0.2 1 783 75 75 LEU CG C 26.7 0.2 1 784 75 75 LEU CD1 C 24.9 0.2 1 785 75 75 LEU CD2 C 23.7 0.2 1 786 75 75 LEU N N 123.2 0.2 1 787 76 76 TYR H H 7.93 0.02 1 788 76 76 TYR HA H 4.45 0.02 1 789 76 76 TYR HB2 H 3.16 0.02 2 790 76 76 TYR HB3 H 2.90 0.02 2 791 76 76 TYR HD1 H 7.06 0.02 1 792 76 76 TYR HD2 H 7.06 0.02 1 793 76 76 TYR HE1 H 6.77 0.02 1 794 76 76 TYR HE2 H 6.77 0.02 1 795 76 76 TYR CA C 58.0 0.2 1 796 76 76 TYR CB C 37.7 0.2 1 797 76 76 TYR CD1 C 133.1 0.2 1 798 76 76 TYR CD2 C 133.1 0.2 1 799 76 76 TYR CE1 C 118.0 0.2 1 800 76 76 TYR CE2 C 118.0 0.2 1 801 76 76 TYR N N 116.1 0.2 1 802 77 77 GLU H H 7.41 0.02 1 803 77 77 GLU HA H 4.65 0.02 1 804 77 77 GLU HB2 H 2.02 0.02 2 805 77 77 GLU HB3 H 1.88 0.02 2 806 77 77 GLU HG2 H 2.216 0.02 1 807 77 77 GLU HG3 H 2.216 0.02 1 808 77 77 GLU CA C 53.7 0.2 1 809 77 77 GLU CB C 30.2 0.2 1 810 77 77 GLU CG C 35.8 0.2 1 811 77 77 GLU N N 122.3 0.2 1 812 78 78 PRO HA H 4.34 0.02 1 813 78 78 PRO HB2 H 2.27 0.02 2 814 78 78 PRO HB3 H 1.93 0.02 2 815 78 78 PRO HG2 H 1.99 0.02 2 816 78 78 PRO HG3 H 2.13 0.02 2 817 78 78 PRO HD2 H 3.71 0.02 2 818 78 78 PRO HD3 H 3.92 0.02 2 819 78 78 PRO CA C 64.0 0.2 1 820 78 78 PRO CB C 31.74 0.2 1 821 78 78 PRO CG C 27.77 0.2 1 822 78 78 PRO CD C 50.88 0.2 1 823 79 79 GLY H H 8.98 0.02 1 824 79 79 GLY HA2 H 3.822 0.02 2 825 79 79 GLY HA3 H 4.09 0.02 2 826 79 79 GLY CA C 45.57 0.2 1 827 79 79 GLY N N 112.3 0.2 1 828 80 80 ALA H H 7.67 0.02 1 829 80 80 ALA HA H 4.30 0.02 1 830 80 80 ALA HB H 1.41 0.02 1 831 80 80 ALA CA C 52.88 0.2 1 832 80 80 ALA CB C 20.67 0.2 1 833 80 80 ALA N N 123.2 0.2 1 834 81 81 VAL H H 8.28 0.02 1 835 81 81 VAL HA H 4.41 0.02 1 836 81 81 VAL HB H 1.905 0.02 1 837 81 81 VAL HG1 H 0.88 0.02 2 838 81 81 VAL HG2 H 0.81 0.02 2 839 81 81 VAL CA C 61.54 0.2 1 840 81 81 VAL CB C 34.0 0.2 1 841 81 81 VAL CG1 C 20.97 0.2 2 842 81 81 VAL CG2 C 21.34 0.2 2 843 82 82 SER H H 8.97 0.02 1 844 82 82 SER HA H 4.685 0.02 1 845 82 82 SER HB2 H 3.62 0.02 2 846 82 82 SER HB3 H 3.69 0.02 2 847 82 82 SER CA C 57.18 0.2 1 848 82 82 SER CB C 65.2 0.2 1 849 82 82 SER N N 122.0 0.2 1 850 83 83 GLU H H 8.36 0.02 1 851 83 83 GLU HA H 4.50 0.02 1 852 83 83 GLU HB2 H 1.95 0.02 2 853 83 83 GLU HB3 H 1.81 0.02 2 854 83 83 GLU HG2 H 2.15 0.02 1 855 83 83 GLU HG3 H 2.15 0.02 1 856 83 83 GLU CA C 53.02 0.2 1 857 83 83 GLU CB C 31.8 0.2 1 858 83 83 GLU CG C 35.4 0.2 1 859 83 83 GLU N N 122.8 0.2 1 860 84 84 PHE H H 9.16 0.02 1 861 84 84 PHE HA H 4.92 0.02 1 862 84 84 PHE HB2 H 2.80 0.02 2 863 84 84 PHE HB3 H 3.12 0.02 2 864 84 84 PHE HD1 H 7.03 0.02 1 865 84 84 PHE HD2 H 7.03 0.02 1 866 84 84 PHE HE1 H 7.20 0.02 1 867 84 84 PHE HE2 H 7.20 0.02 1 868 84 84 PHE HZ H 7.03 0.02 1 869 84 84 PHE CA C 54.84 0.2 1 870 84 84 PHE CB C 40.69 0.2 1 871 84 84 PHE CD1 C 130.0 0.2 1 872 84 84 PHE CD2 C 130.0 0.2 1 873 84 84 PHE CE1 C 131.3 0.2 1 874 84 84 PHE CE2 C 131.3 0.2 1 875 84 84 PHE CZ C 130.6 0.2 1 876 84 84 PHE N N 123.8 0.2 1 877 85 85 TYR H H 8.81 0.02 1 878 85 85 TYR HA H 5.05 0.02 1 879 85 85 TYR HB2 H 2.83 0.02 1 880 85 85 TYR HB3 H 2.83 0.02 1 881 85 85 TYR HD1 H 6.95 0.02 1 882 85 85 TYR HD2 H 6.95 0.02 1 883 85 85 TYR HE1 H 6.55 0.02 1 884 85 85 TYR HE2 H 6.55 0.02 1 885 85 85 TYR CA C 56.19 0.2 1 886 85 85 TYR CB C 37.8 0.2 1 887 85 85 TYR CD1 C 133.2 0.2 1 888 85 85 TYR CD2 C 133.2 0.2 1 889 85 85 TYR CE1 C 118.2 0.2 1 890 85 85 TYR CE2 C 118.2 0.2 1 891 85 85 TYR N N 123.6 0.2 1 892 86 86 ILE H H 8.34 0.02 1 893 86 86 ILE HA H 4.52 0.02 1 894 86 86 ILE HB H 0.36 0.02 1 895 86 86 ILE HG12 H 1.13 0.02 2 896 86 86 ILE HG13 H 1.22 0.02 2 897 86 86 ILE HG2 H 0.69 0.02 1 898 86 86 ILE HD1 H 0.83 0.02 1 899 86 86 ILE CA C 59.34 0.2 1 900 86 86 ILE CB C 40.3 0.2 1 901 86 86 ILE CG1 C 28.02 0.2 1 902 86 86 ILE CG2 C 19.66 0.2 1 903 86 86 ILE CD1 C 14.8 0.2 1 904 86 86 ILE N N 126.2 0.2 1 905 87 87 GLU H H 8.20 0.02 1 906 87 87 GLU HA H 5.33 0.02 1 907 87 87 GLU HB2 H 1.81 0.02 1 908 87 87 GLU HB3 H 1.81 0.02 1 909 87 87 GLU HG2 H 2.08 0.02 2 910 87 87 GLU HG3 H 2.00 0.02 2 911 87 87 GLU CA C 54.5 0.2 1 912 87 87 GLU CB C 34.1 0.2 1 913 87 87 GLU CG C 36.93 0.2 1 914 87 87 GLU N N 124.6 0.2 1 915 88 88 ILE H H 9.25 0.02 1 916 88 88 ILE HA H 5.08 0.02 1 917 88 88 ILE HB H 1.725 0.02 1 918 88 88 ILE HG12 H 0.89 0.02 2 919 88 88 ILE HG13 H 1.72 0.02 2 920 88 88 ILE HG2 H 0.92 0.02 1 921 88 88 ILE HD1 H 0.69 0.02 1 922 88 88 ILE CA C 59.9 0.2 1 923 88 88 ILE CB C 42.1 0.2 1 924 88 88 ILE CG1 C 28.5 0.2 1 925 88 88 ILE CG2 C 17.95 0.2 1 926 88 88 ILE CD1 C 14.99 0.2 1 927 88 88 ILE N N 124.9 0.2 1 928 89 89 THR H H 9.02 0.02 1 929 89 89 THR HA H 4.96 0.02 1 930 89 89 THR HB H 3.98 0.02 1 931 89 89 THR HG2 H 1.38 0.02 1 932 89 89 THR CA C 61.6 0.2 1 933 89 89 THR CB C 70.0 0.2 1 934 89 89 THR CG2 C 21.6 0.2 1 935 89 89 THR N N 122.9 0.2 1 936 90 90 GLU H H 8.91 0.02 1 937 90 90 GLU HA H 4.73 0.02 1 938 90 90 GLU HB2 H 1.93 0.02 2 939 90 90 GLU HB3 H 1.54 0.02 2 940 90 90 GLU HG2 H 2.626 0.02 1 941 90 90 GLU HG3 H 2.626 0.02 1 942 90 90 GLU CA C 57.3 0.2 1 943 90 90 GLU CB C 30.57 0.2 1 944 90 90 GLU CG C 35.88 0.2 1 945 90 90 GLU N N 128.6 0.2 1 946 91 91 ILE H H 8.55 0.02 1 947 91 91 ILE HA H 4.23 0.02 1 948 91 91 ILE HB H 1.82 0.02 1 949 91 91 ILE HG12 H 1.49 0.02 2 950 91 91 ILE HG13 H 1.06 0.02 2 951 91 91 ILE HG2 H 0.96 0.02 1 952 91 91 ILE HD1 H 0.835 0.02 1 953 91 91 ILE CA C 61.4 0.2 1 954 91 91 ILE CB C 39.8 0.2 1 955 91 91 ILE CG1 C 27.4 0.2 1 956 91 91 ILE CG2 C 17.96 0.2 1 957 91 91 ILE CD1 C 14.6 0.2 1 958 91 91 ILE N N 124.6 0.2 1 959 92 92 ASP H H 8.55 0.02 1 960 92 92 ASP HA H 4.612 0.02 1 961 92 92 ASP HB2 H 2.65 0.02 2 962 92 92 ASP HB3 H 2.75 0.02 2 963 92 92 ASP CA C 54.37 0.2 1 964 92 92 ASP CB C 41.57 0.2 1 965 92 92 ASP N N 124.1 0.2 1 966 93 93 LYS H H 8.53 0.02 1 967 93 93 LYS HA H 4.24 0.02 1 968 93 93 LYS HB2 H 1.86 0.02 2 969 93 93 LYS HB3 H 1.85 0.02 2 970 93 93 LYS HG2 H 1.506 0.02 1 971 93 93 LYS HG3 H 1.506 0.02 1 972 93 93 LYS HD2 H 1.72 0.02 1 973 93 93 LYS HD3 H 1.72 0.02 1 974 93 93 LYS HE2 H 3.03 0.02 1 975 93 93 LYS HE3 H 3.03 0.02 1 976 93 93 LYS CA C 57.1 0.2 1 977 93 93 LYS CB C 32.9 0.2 1 978 93 93 LYS CG C 24.6 0.2 1 979 93 93 LYS CD C 29.1 0.2 1 980 93 93 LYS CE C 41.9 0.2 1 981 93 93 LYS N N 123.2 0.2 1 982 94 94 ASN H H 8.59 0.02 1 983 94 94 ASN HA H 4.68 0.02 1 984 94 94 ASN HB2 H 2.87 0.02 2 985 94 94 ASN HB3 H 2.80 0.02 2 986 94 94 ASN HD21 H 6.98 0.02 2 987 94 94 ASN HD22 H 7.76 0.02 2 988 94 94 ASN CA C 53.3 0.2 1 989 94 94 ASN CB C 38.7 0.2 1 990 94 94 ASN N N 118.8 0.2 1 991 94 94 ASN ND2 N 113.6 0.2 1 992 95 95 ALA H H 8.11 0.02 1 993 95 95 ALA HA H 4.27 0.02 1 994 95 95 ALA HB H 1.43 0.02 1 995 95 95 ALA CA C 53.16 0.2 1 996 95 95 ALA CB C 19.1 0.2 1 997 95 95 ALA N N 123.99 0.2 1 998 96 96 ASP H H 8.29 0.02 1 999 96 96 ASP HA H 4.61 0.02 1 1000 96 96 ASP HB2 H 2.65 0.02 2 1001 96 96 ASP HB3 H 2.73 0.02 2 1002 96 96 ASP CA C 54.4 0.2 1 1003 96 96 ASP CB C 41.3 0.2 1 1004 96 96 ASP N N 119.1 0.2 1 1005 97 97 SER H H 8.15 0.02 1 1006 97 97 SER HA H 4.38 0.02 1 1007 97 97 SER HB2 H 3.85 0.02 2 1008 97 97 SER HB3 H 3.93 0.02 2 1009 97 97 SER CA C 58.6 0.2 1 1010 97 97 SER CB C 63.6 0.2 1 1011 97 97 SER N N 115.8 0.2 1 1012 98 98 LEU H H 8.24 0.02 1 1013 98 98 LEU HA H 4.26 0.02 1 1014 98 98 LEU HB2 H 1.52 0.02 2 1015 98 98 LEU HB3 H 1.64 0.02 2 1016 98 98 LEU HG H 1.63 0.02 1 1017 98 98 LEU HD1 H 0.89 0.02 1 1018 98 98 LEU HD2 H 0.83 0.02 1 1019 98 98 LEU CA C 55.65 0.2 1 1020 98 98 LEU CB C 42.19 0.2 1 1021 98 98 LEU CG C 26.9 0.2 1 1022 98 98 LEU CD1 C 24.98 0.2 1 1023 98 98 LEU CD2 C 23.3 0.2 1 1024 98 98 LEU N N 123.5 0.2 1 1025 99 99 GLU H H 8.19 0.02 1 1026 99 99 GLU HA H 4.13 0.02 1 1027 99 99 GLU HB2 H 1.87 0.02 1 1028 99 99 GLU HB3 H 1.87 0.02 1 1029 99 99 GLU HG2 H 2.11 0.02 2 1030 99 99 GLU HG3 H 2.18 0.02 2 1031 99 99 GLU CA C 56.85 0.2 1 1032 99 99 GLU CB C 29.9 0.2 1 1033 99 99 GLU CG C 36.12 0.2 1 1034 99 99 GLU N N 119.9 0.2 1 1035 100 100 HIS H H 8.20 0.02 1 1036 100 100 HIS HA H 4.56 0.02 1 1037 100 100 HIS HB2 H 3.05 0.02 2 1038 100 100 HIS HB3 H 2.99 0.02 2 1039 100 100 HIS HD2 H 6.96 0.02 1 1040 100 100 HIS CA C 55.835 0.2 1 1041 100 100 HIS CB C 30.37 0.2 1 1042 100 100 HIS N N 118.8 0.2 1 stop_ save_