data_5561 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the activation domain of human procarboxipeptidase A2 ; _BMRB_accession_number 5561 _BMRB_flat_file_name bmr5561.str _Entry_type original _Submission_date 2002-10-17 _Accession_date 2002-10-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jimenez 'M. Angeles' . . 2 Villegas Virtudes . . 3 Santoro Jorge . . 4 Serrano Luis . . 5 Vendrell Josep . . 6 Aviles Xavier . . 7 Rico Manuel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-21 original author . stop_ _Original_release_date 2003-02-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of the Activation Domain of Human Procarboxipeptidase A2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12538893 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jimenez 'M. Angeles' . . 2 Villegas Virtudes . . 3 Santoro Jorge . . 4 Serrano Luis . . 5 Vendrell Josep . . 6 Aviles 'F. Xavier' . . 7 Rico Manuel . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 296 _Page_last 305 _Year 2003 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Catasus Ll, Vendrell J, Aviles FX, Carreira S, Puigserver & Billeter M. The sequence and conformation of human pancratic procarboxipeptidase A2. cDNA cloning, sequence analysis, and 3D model. J. Biol. Chem. 270, 6651-6657 (1995). ; _Citation_title 'The sequence and conformation of human pancreatic procarboxypeptidase A2. cDNA cloning, sequence analysis, and three-dimensional model.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7896805 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Catasus L . . 2 Vendrell J . . 3 Aviles 'F X' X. . 4 Carreira S . . 5 Puigserver A . . 6 Billeter M . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 270 _Journal_issue 12 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 6651 _Page_last 6657 _Year 1995 _Details ; A full-length cDNA clone coding for human pancreatic preprocarboxypeptidase A2 has been isolated from a lambda gt 11 human pancreatic library. Expression clones were identified by specific interaction with antisera raised against the native protein. The open reading frame of the polynucleotide sequence is 1254 base pairs in length and encodes a protein of 417 amino acids. This cDNA includes a short leader signal peptide of 16 amino acids and a 94-amino acid-long activation segment. The amino acid sequence shows 89% identity to that of rat procarboxypeptidase A2, the only A2 form sequenced so far, and 64% identity to that of human procarboxypeptidase A1. The newly determined sequence was modeled to the three-dimensional crystal structures of both bovine carboxypeptidase A and porcine procarboxypeptidase A1 by a novel distance geometry approach. Biases in the modeling were avoided by relying exclusively on automatic procedures and by using random structures as starting points. Information taken from the known homologous structures refers only to the backbone since no explicit data describing the conformation of side chains were transferred. Ten structures of human carboxypeptidase A2 were determined on the basis of each of the two known crystal structures. The root-mean-square distance for the backbone atoms between the 10 structures and their mean for 237 selected residues is 0.7 A when starting from the bovine protein and 0.8 A for 251 selected residues when starting from the porcine protein. The 94 residue-long activation segment was also determined in the modeling based on the porcine zymogen; its structure is well defined but not its orientation with respect to the enzyme moiety. The model obtained for human procarboxypeptidase A2 is discussed with respect to the specificity and activation of the enzyme. ; save_ ################################## # Molecular system description # ################################## save_system_ADA2h _Saveframe_category molecular_system _Mol_system_name 'Activation domain of human procarboxipeptidase A2' _Abbreviation_common ADA2h _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ADA2h $ADA2h stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state momomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ADA2h _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Activation domain of human procarboxipeptidase' _Abbreviation_common ADA2h _Molecular_mass 9212 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; MRSLETFVGDQVLEIVPSNE EQIKNLLQLEAQEHLQLDFW KSPTTPGETAHVRVPFVNVQ AVKVFLESQGIAYSIMIEDV Q ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 SER 4 LEU 5 GLU 6 THR 7 PHE 8 VAL 9 GLY 10 ASP 11 GLN 12 VAL 13 LEU 14 GLU 15 ILE 16 VAL 17 PRO 18 SER 19 ASN 20 GLU 21 GLU 22 GLN 23 ILE 24 LYS 25 ASN 26 LEU 27 LEU 28 GLN 29 LEU 30 GLU 31 ALA 32 GLN 33 GLU 34 HIS 35 LEU 36 GLN 37 LEU 38 ASP 39 PHE 40 TRP 41 LYS 42 SER 43 PRO 44 THR 45 THR 46 PRO 47 GLY 48 GLU 49 THR 50 ALA 51 HIS 52 VAL 53 ARG 54 VAL 55 PRO 56 PHE 57 VAL 58 ASN 59 VAL 60 GLN 61 ALA 62 VAL 63 LYS 64 VAL 65 PHE 66 LEU 67 GLU 68 SER 69 GLN 70 GLY 71 ILE 72 ALA 73 TYR 74 SER 75 ILE 76 MET 77 ILE 78 GLU 79 ASP 80 VAL 81 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1AYE "Human Procarboxypeptidase A2" 96.30 401 100.00 100.00 7.90e-45 PDB 1O6X "Nmr Solution Structure Of The Activation Domain Of Human Procarboxypeptidase A2" 98.77 81 100.00 100.00 1.29e-49 DBJ BAG56890 "unnamed protein product [Homo sapiens]" 97.53 253 98.73 98.73 4.77e-46 GB AAA74425 "preprocarboxypeptidase A2 [Homo sapiens]" 97.53 417 98.73 98.73 1.15e-44 GB AAH07009 "Carboxypeptidase A2 (pancreatic) [Homo sapiens]" 97.53 417 97.47 97.47 7.78e-44 GB AAH14571 "Carboxypeptidase A2 (pancreatic) [Homo sapiens]" 97.53 417 98.73 98.73 1.09e-44 GB AAH15140 "Carboxypeptidase A2 (pancreatic) [Homo sapiens]" 97.53 417 98.73 98.73 1.09e-44 GB AAP36067 "carboxypeptidase A2 (pancreatic) [Homo sapiens]" 97.53 417 97.47 97.47 7.78e-44 REF NP_001860 "carboxypeptidase A2 precursor [Homo sapiens]" 97.53 419 98.73 98.73 9.94e-45 REF XP_001156440 "PREDICTED: carboxypeptidase A2 [Pan troglodytes]" 97.53 419 98.73 98.73 9.94e-45 REF XP_002818494 "PREDICTED: LOW QUALITY PROTEIN: carboxypeptidase A2 [Pongo abelii]" 97.53 419 97.47 97.47 3.34e-44 REF XP_003813529 "PREDICTED: carboxypeptidase A2 [Pan paniscus]" 97.53 419 100.00 100.00 2.92e-45 SP P48052 "RecName: Full=Carboxypeptidase A2; Flags: Precursor [Homo sapiens]" 97.53 419 98.73 98.73 9.94e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ADA2h Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Cell_line _Cell_type _Vector_type _Vector_name $ADA2h 'recombinant technology' 'E. coli' Escherichia coli K12 XL-1-BLUE XL-1-BLUE 'E. coli' plasmid pTZ18U stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ADA2h 2.0 mM . 'sodium phosphate buffer' 50 mM . stop_ save_ save_sample-2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ADA2h 2.0 mM '[U-95.5% 15N]' 'sodium phosphate buffer' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label . save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label . save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label . save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_1H-1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label . save_ save_3D_1H-1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label . save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Exp_cond-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . 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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample-1 $sample-2 stop_ _Sample_conditions_label $Exp_cond-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ADA2h _Text_data_format . _Text_data . 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 MET HA H 4.02 0.01 1 2 . 1 MET HB2 H 2.12 0.01 1 3 . 1 MET HB3 H 2.12 0.01 1 4 . 1 MET HG2 H 2.60 0.01 1 5 . 1 MET HG3 H 2.60 0.01 1 6 . 2 ARG HA H 4.40 0.01 1 7 . 2 ARG HB2 H 1.84 0.01 2 8 . 2 ARG HB3 H 1.78 0.01 2 9 . 2 ARG HG2 H 1.62 0.01 1 10 . 2 ARG HG3 H 1.62 0.01 1 11 . 2 ARG HD2 H 3.16 0.01 1 12 . 2 ARG HD3 H 3.16 0.01 1 13 . 3 SER N N 114.8 0.01 1 14 . 3 SER H H 8.44 0.01 1 15 . 3 SER HA H 4.53 0.01 1 16 . 3 SER HB2 H 3.79 0.01 1 17 . 3 SER HB3 H 3.79 0.01 1 18 . 4 LEU N N 124.5 0.01 1 19 . 4 LEU H H 8.41 0.01 1 20 . 4 LEU HA H 4.33 0.01 1 21 . 4 LEU HB2 H 1.60 0.01 2 22 . 4 LEU HB3 H 1.51 0.01 2 23 . 4 LEU HG H 1.59 0.01 1 24 . 4 LEU HD1 H 0.87 0.01 2 25 . 4 LEU HD2 H 0.77 0.01 2 26 . 5 GLU N N 121.8 0.01 1 27 . 5 GLU H H 8.34 0.01 1 28 . 5 GLU HA H 4.30 0.01 1 29 . 5 GLU HB2 H 1.98 0.01 2 30 . 5 GLU HB3 H 1.90 0.01 2 31 . 5 GLU HG2 H 2.22 0.01 1 32 . 5 GLU HG3 H 2.22 0.01 1 33 . 6 THR N N 113.6 0.01 1 34 . 6 THR H H 7.97 0.01 1 35 . 6 THR HA H 4.32 0.01 1 36 . 6 THR HB H 4.17 0.01 1 37 . 6 THR HG2 H 1.15 0.01 1 38 . 7 PHE N N 122.9 0.01 1 39 . 7 PHE H H 8.33 0.01 1 40 . 7 PHE HA H 4.70 0.01 1 41 . 7 PHE HB2 H 3.16 0.01 2 42 . 7 PHE HB3 H 3.04 0.01 2 43 . 7 PHE HD1 H 7.27 0.01 1 44 . 7 PHE HD2 H 7.27 0.01 1 45 . 7 PHE HE1 H 7.30 0.01 1 46 . 7 PHE HE2 H 7.30 0.01 1 47 . 7 PHE HZ H 7.28 0.01 1 48 . 8 VAL N N 121.8 0.01 1 49 . 8 VAL H H 8.02 0.01 1 50 . 8 VAL HA H 3.92 0.01 1 51 . 8 VAL HB H 1.81 0.01 1 52 . 8 VAL HG1 H 0.80 0.01 2 53 . 8 VAL HG2 H 0.71 0.01 2 54 . 9 GLY N N 113.2 0.01 1 55 . 9 GLY H H 8.23 0.01 1 56 . 9 GLY HA2 H 3.99 0.01 2 57 . 9 GLY HA3 H 3.92 0.01 2 58 . 10 ASP N N 120.5 0.01 1 59 . 10 ASP H H 8.34 0.01 1 60 . 10 ASP HA H 4.74 0.01 1 61 . 10 ASP HB2 H 2.59 0.01 2 62 . 10 ASP HB3 H 2.51 0.01 2 63 . 11 GLN N N 116.1 0.01 1 64 . 11 GLN H H 8.15 0.01 1 65 . 11 GLN HA H 4.91 0.01 1 66 . 11 GLN HB2 H 1.96 0.01 2 67 . 11 GLN HB3 H 1.69 0.01 2 68 . 11 GLN HG2 H 2.48 0.01 2 69 . 11 GLN HG3 H 2.39 0.01 2 70 . 11 GLN NE2 N 108.8 0.01 1 71 . 11 GLN HE21 H 6.70 0.01 2 72 . 11 GLN HE22 H 7.55 0.01 2 73 . 12 VAL N N 121.3 0.01 1 74 . 12 VAL H H 8.80 0.01 1 75 . 12 VAL HA H 4.79 0.01 1 76 . 12 VAL HB H 1.69 0.01 1 77 . 12 VAL HG1 H 0.35 0.01 1 78 . 12 VAL HG2 H 0.35 0.01 1 79 . 13 LEU N N 127.1 0.01 1 80 . 13 LEU H H 9.05 0.01 1 81 . 13 LEU HA H 5.11 0.01 1 82 . 13 LEU HB2 H 1.51 0.01 2 83 . 13 LEU HB3 H 1.32 0.01 2 84 . 13 LEU HG H 1.64 0.01 1 85 . 13 LEU HD1 H 0.65 0.01 2 86 . 13 LEU HD2 H 0.52 0.01 2 87 . 14 GLU N N 122.8 0.01 1 88 . 14 GLU H H 9.06 0.01 1 89 . 14 GLU HA H 5.25 0.01 1 90 . 14 GLU HB2 H 2.12 0.01 2 91 . 14 GLU HB3 H 1.96 0.01 2 92 . 14 GLU HG2 H 2.07 0.01 1 93 . 14 GLU HG3 H 2.07 0.01 1 94 . 15 ILE N N 127.4 0.01 1 95 . 15 ILE H H 9.35 0.01 1 96 . 15 ILE HA H 4.84 0.01 1 97 . 15 ILE HB H 1.57 0.01 1 98 . 15 ILE HG2 H 1.01 0.01 1 99 . 15 ILE HG13 H 0.97 0.01 2 100 . 15 ILE HD1 H 0.74 0.01 1 101 . 16 VAL N N 125.5 0.01 1 102 . 16 VAL H H 8.57 0.01 1 103 . 16 VAL HA H 4.72 0.01 1 104 . 16 VAL HB H 2.10 0.01 1 105 . 16 VAL HG1 H 0.80 0.01 2 106 . 16 VAL HG2 H 0.66 0.01 2 107 . 17 PRO HA H 4.83 0.01 1 108 . 17 PRO HB2 H 2.02 0.01 2 109 . 17 PRO HB3 H 1.62 0.01 2 110 . 17 PRO HG2 H 2.32 0.01 2 111 . 17 PRO HG3 H 1.77 0.01 2 112 . 17 PRO HD2 H 4.39 0.01 2 113 . 17 PRO HD3 H 3.47 0.01 2 114 . 18 SER N N 117.5 0.01 1 115 . 18 SER H H 9.18 0.01 1 116 . 18 SER HA H 4.53 0.01 1 117 . 18 SER HB2 H 4.09 0.01 2 118 . 18 SER HB3 H 3.90 0.01 2 119 . 19 ASN N N 115.0 0.01 1 120 . 19 ASN H H 7.50 0.01 1 121 . 19 ASN HA H 4.68 0.01 1 122 . 19 ASN HB2 H 3.24 0.01 2 123 . 19 ASN HB3 H 3.15 0.01 2 124 . 19 ASN ND2 N 112.4 0.01 1 125 . 19 ASN HD21 H 7.03 0.01 2 126 . 19 ASN HD22 H 7.43 0.01 2 127 . 20 GLU N N 118.2 0.01 1 128 . 20 GLU H H 9.13 0.01 1 129 . 20 GLU HA H 4.00 0.01 1 130 . 20 GLU HB2 H 2.10 0.01 1 131 . 20 GLU HB3 H 2.10 0.01 1 132 . 20 GLU HG2 H 2.39 0.01 1 133 . 20 GLU HG3 H 2.39 0.01 1 134 . 21 GLU N N 123.4 0.01 1 135 . 21 GLU H H 8.44 0.01 1 136 . 21 GLU HA H 4.05 0.01 1 137 . 21 GLU HB2 H 2.14 0.01 2 138 . 21 GLU HB3 H 2.09 0.01 2 139 . 21 GLU HG2 H 2.38 0.01 2 140 . 21 GLU HG3 H 2.32 0.01 2 141 . 22 GLN N N 117.9 0.01 1 142 . 22 GLN H H 8.57 0.01 1 143 . 22 GLN HA H 4.22 0.01 1 144 . 22 GLN HB2 H 2.12 0.01 1 145 . 22 GLN HB3 H 2.12 0.01 1 146 . 22 GLN HG2 H 3.17 0.01 2 147 . 22 GLN HG3 H 2.44 0.01 2 148 . 22 GLN NE2 N 111.2 0.01 1 149 . 22 GLN HE21 H 6.53 0.01 2 150 . 22 GLN HE22 H 7.45 0.01 2 151 . 23 ILE N N 118.7 0.01 1 152 . 23 ILE H H 7.45 0.01 1 153 . 23 ILE HA H 3.50 0.01 1 154 . 23 ILE HB H 2.12 0.01 1 155 . 23 ILE HG2 H 0.81 0.01 1 156 . 23 ILE HG12 H 1.72 0.01 2 157 . 23 ILE HG13 H 0.95 0.01 2 158 . 23 ILE HD1 H 0.54 0.01 1 159 . 24 LYS N N 119.7 0.01 1 160 . 24 LYS H H 8.05 0.01 1 161 . 24 LYS HA H 3.96 0.01 1 162 . 24 LYS HB2 H 2.01 0.01 2 163 . 24 LYS HB3 H 1.64 0.01 2 164 . 24 LYS HG2 H 1.42 0.01 1 165 . 24 LYS HG3 H 1.42 0.01 1 166 . 24 LYS HD2 H 1.71 0.01 1 167 . 24 LYS HD3 H 1.71 0.01 1 168 . 24 LYS HE2 H 2.96 0.01 1 169 . 24 LYS HE3 H 2.96 0.01 1 170 . 25 ASN N N 117.5 0.01 1 171 . 25 ASN H H 8.38 0.01 1 172 . 25 ASN HA H 4.71 0.01 1 173 . 25 ASN HB2 H 3.02 0.01 2 174 . 25 ASN HB3 H 2.71 0.01 2 175 . 25 ASN ND2 N 110.9 0.01 1 176 . 25 ASN HD21 H 7.09 0.01 2 177 . 25 ASN HD22 H 7.58 0.01 2 178 . 26 LEU N N 120.9 0.01 1 179 . 26 LEU H H 8.27 0.01 1 180 . 26 LEU HA H 4.21 0.01 1 181 . 26 LEU HB2 H 2.11 0.01 2 182 . 26 LEU HB3 H 1.57 0.01 2 183 . 26 LEU HG H 2.10 0.01 1 184 . 26 LEU HD1 H 0.97 0.01 2 185 . 26 LEU HD2 H 0.93 0.01 2 186 . 27 LEU N N 119.5 0.01 1 187 . 27 LEU H H 8.34 0.01 1 188 . 27 LEU HA H 4.09 0.01 1 189 . 27 LEU HB2 H 1.50 0.01 2 190 . 27 LEU HB3 H 1.96 0.01 2 191 . 27 LEU HG H 1.79 0.01 1 192 . 27 LEU HD1 H 0.86 0.01 2 193 . 27 LEU HD2 H 0.77 0.01 2 194 . 28 GLN N N 119.4 0.01 1 195 . 28 GLN H H 7.93 0.01 1 196 . 28 GLN HA H 4.16 0.01 1 197 . 28 GLN HB2 H 2.35 0.01 2 198 . 28 GLN HB3 H 2.23 0.01 2 199 . 28 GLN HG2 H 2.59 0.01 2 200 . 28 GLN HG3 H 2.43 0.01 2 201 . 28 GLN NE2 N 111.2 0.01 1 202 . 28 GLN HE21 H 7.46 0.01 2 203 . 28 GLN HE22 H 6.89 0.01 2 204 . 29 LEU N N 121.4 0.01 1 205 . 29 LEU H H 7.66 0.01 1 206 . 29 LEU HA H 3.84 0.01 1 207 . 29 LEU HB2 H 1.80 0.01 2 208 . 29 LEU HB3 H 1.48 0.01 2 209 . 29 LEU HG H 1.44 0.01 1 210 . 29 LEU HD1 H 0.47 0.01 2 211 . 29 LEU HD2 H 0.36 0.01 2 212 . 30 GLU N N 117.5 0.01 1 213 . 30 GLU H H 7.94 0.01 1 214 . 30 GLU HA H 3.77 0.01 1 215 . 30 GLU HB2 H 2.03 0.01 2 216 . 30 GLU HB3 H 1.56 0.01 2 217 . 30 GLU HG2 H 2.11 0.01 1 218 . 30 GLU HG3 H 2.11 0.01 1 219 . 31 ALA N N 117.7 0.01 1 220 . 31 ALA H H 7.30 0.01 1 221 . 31 ALA HA H 4.25 0.01 1 222 . 31 ALA HB H 1.50 0.01 1 223 . 32 GLN N N 118.0 0.01 1 224 . 32 GLN H H 7.59 0.01 1 225 . 32 GLN HA H 4.43 0.01 1 226 . 32 GLN HB2 H 2.23 0.01 2 227 . 32 GLN HB3 H 1.90 0.01 2 228 . 32 GLN HG2 H 2.53 0.01 2 229 . 32 GLN HG3 H 2.47 0.01 2 230 . 32 GLN NE2 N 111.5 0.01 1 231 . 32 GLN HE21 H 6.76 0.01 2 232 . 32 GLN HE22 H 7.27 0.01 2 233 . 33 GLU N N 124.8 0.01 1 234 . 33 GLU H H 8.50 0.01 1 235 . 33 GLU HA H 4.14 0.01 1 236 . 33 GLU HB2 H 2.13 0.01 2 237 . 33 GLU HB3 H 2.06 0.01 2 238 . 33 GLU HG2 H 2.35 0.01 2 239 . 33 GLU HG3 H 2.28 0.01 2 240 . 34 HIS HA H 4.50 0.01 1 241 . 34 HIS HB2 H 3.25 0.01 2 242 . 34 HIS HB3 H 3.10 0.01 2 243 . 34 HIS HD2 H 7.00 0.01 1 244 . 34 HIS HE1 H 7.95 0.01 1 245 . 35 LEU N N 119.0 0.01 1 246 . 35 LEU H H 7.20 0.01 1 247 . 35 LEU HA H 4.08 0.01 1 248 . 35 LEU HB2 H 1.67 0.01 2 249 . 35 LEU HB3 H 1.11 0.01 2 250 . 35 LEU HG H 0.86 0.01 1 251 . 35 LEU HD1 H 0.68 0.01 2 252 . 35 LEU HD2 H 0.58 0.01 2 253 . 36 GLN N N 113.5 0.01 1 254 . 36 GLN H H 7.72 0.01 1 255 . 36 GLN HA H 3.96 0.01 1 256 . 36 GLN HB2 H 2.17 0.01 2 257 . 36 GLN HB3 H 2.06 0.01 2 258 . 36 GLN HG2 H 2.26 0.01 2 259 . 36 GLN HG3 H 2.30 0.01 2 260 . 36 GLN NE2 N 112.2 0.01 1 261 . 36 GLN HE21 H 7.54 0.01 2 262 . 36 GLN HE22 H 6.82 0.01 2 263 . 37 LEU N N 115.7 0.01 1 264 . 37 LEU H H 8.11 0.01 1 265 . 37 LEU HA H 4.29 0.01 1 266 . 37 LEU HB2 H 1.77 0.01 2 267 . 37 LEU HB3 H 1.02 0.01 2 268 . 37 LEU HG H 1.65 0.01 1 269 . 37 LEU HD1 H 0.71 0.01 1 270 . 37 LEU HD2 H 0.71 0.01 1 271 . 38 ASP N N 120.0 0.01 1 272 . 38 ASP H H 7.97 0.01 1 273 . 38 ASP HA H 5.10 0.01 1 274 . 38 ASP HB2 H 2.91 0.01 2 275 . 38 ASP HB3 H 2.63 0.01 2 276 . 39 PHE N N 125.4 0.01 1 277 . 39 PHE H H 9.51 0.01 1 278 . 39 PHE HA H 4.82 0.01 1 279 . 39 PHE HB2 H 3.27 0.01 2 280 . 39 PHE HB3 H 2.74 0.01 2 281 . 39 PHE HD1 H 7.38 0.01 1 282 . 39 PHE HD2 H 7.38 0.01 1 283 . 39 PHE HE1 H 6.99 0.01 1 284 . 39 PHE HE2 H 6.99 0.01 1 285 . 40 TRP N N 130.2 0.01 1 286 . 40 TRP H H 8.12 0.01 1 287 . 40 TRP HA H 4.78 0.01 1 288 . 40 TRP HB2 H 3.43 0.01 2 289 . 40 TRP HB3 H 3.13 0.01 2 290 . 40 TRP NE1 N 127.9 0.01 1 291 . 40 TRP HD1 H 7.03 0.01 1 292 . 40 TRP HE3 H 7.48 0.01 1 293 . 40 TRP HE1 H 9.97 0.01 1 294 . 40 TRP HZ3 H 6.97 0.01 1 295 . 40 TRP HZ2 H 7.35 0.01 1 296 . 40 TRP HH2 H 7.11 0.01 1 297 . 41 LYS N N 118.6 0.01 1 298 . 41 LYS H H 8.29 0.01 1 299 . 41 LYS HA H 4.68 0.01 1 300 . 41 LYS HB2 H 1.85 0.01 2 301 . 41 LYS HB3 H 1.69 0.01 2 302 . 41 LYS HG2 H 1.26 0.01 1 303 . 41 LYS HG3 H 1.26 0.01 1 304 . 41 LYS HD2 H 1.47 0.01 2 305 . 41 LYS HD3 H 1.05 0.01 2 306 . 41 LYS HE2 H 2.94 0.01 1 307 . 41 LYS HE3 H 2.94 0.01 1 308 . 42 SER N N 123.6 0.01 1 309 . 42 SER H H 9.01 0.01 1 310 . 42 SER HA H 4.50 0.01 1 311 . 42 SER HB2 H 3.86 0.01 2 312 . 42 SER HB3 H 3.69 0.01 2 313 . 43 PRO HA H 4.41 0.01 1 314 . 43 PRO HB2 H 1.96 0.01 1 315 . 43 PRO HB3 H 1.96 0.01 1 316 . 43 PRO HG2 H 1.89 0.01 2 317 . 43 PRO HG3 H 1.57 0.01 2 318 . 43 PRO HD2 H 3.25 0.01 2 319 . 43 PRO HD3 H 3.51 0.01 2 320 . 44 THR N N 113.1 0.01 1 321 . 44 THR H H 9.12 0.01 1 322 . 44 THR HA H 4.41 0.01 1 323 . 44 THR HB H 4.23 0.01 1 324 . 44 THR HG2 H 1.16 0.01 1 325 . 45 THR N N 113.6 0.01 1 326 . 45 THR H H 8.31 0.01 1 327 . 45 THR HA H 4.83 0.01 1 328 . 45 THR HB H 4.24 0.01 1 329 . 45 THR HG2 H 1.21 0.01 1 330 . 46 PRO HA H 3.85 0.01 1 331 . 46 PRO HB2 H 2.25 0.01 2 332 . 46 PRO HB3 H 1.91 0.01 2 333 . 46 PRO HG2 H 1.36 0.01 1 334 . 46 PRO HG3 H 1.36 0.01 1 335 . 46 PRO HD2 H 3.72 0.01 1 336 . 46 PRO HD3 H 3.72 0.01 1 337 . 47 GLY N N 111.5 0.01 1 338 . 47 GLY H H 8.95 0.01 1 339 . 47 GLY HA2 H 4.29 0.01 2 340 . 47 GLY HA3 H 3.46 0.01 2 341 . 48 GLU N N 119.7 0.01 1 342 . 48 GLU H H 7.48 0.01 1 343 . 48 GLU HA H 4.60 0.01 1 344 . 48 GLU HB2 H 2.05 0.01 1 345 . 48 GLU HB3 H 2.05 0.01 1 346 . 48 GLU HG2 H 2.34 0.01 2 347 . 48 GLU HG3 H 2.18 0.01 2 348 . 49 THR N N 114.2 0.01 1 349 . 49 THR H H 8.51 0.01 1 350 . 49 THR HA H 4.50 0.01 1 351 . 49 THR HB H 4.07 0.01 1 352 . 49 THR HG2 H 1.22 0.01 1 353 . 50 ALA N N 123.6 0.01 1 354 . 50 ALA H H 9.23 0.01 1 355 . 50 ALA HA H 4.58 0.01 1 356 . 50 ALA HB H 1.31 0.01 1 357 . 51 HIS N N 120.4 0.01 1 358 . 51 HIS H H 9.05 0.01 1 359 . 51 HIS HA H 5.92 0.01 1 360 . 51 HIS HB2 H 3.10 0.01 2 361 . 51 HIS HB3 H 2.64 0.01 2 362 . 51 HIS HD2 H 6.94 0.01 1 363 . 51 HIS HE1 H 7.78 0.01 1 364 . 52 VAL N N 121.8 0.01 1 365 . 52 VAL H H 8.84 0.01 1 366 . 52 VAL HA H 4.59 0.01 1 367 . 52 VAL HB H 1.15 0.01 1 368 . 52 VAL HG1 H 0.49 0.01 2 369 . 52 VAL HG2 H 0.04 0.01 2 370 . 53 ARG N N 129.7 0.01 1 371 . 53 ARG H H 8.80 0.01 1 372 . 53 ARG HA H 4.58 0.01 1 373 . 53 ARG HB2 H 1.87 0.01 2 374 . 53 ARG HB3 H 1.26 0.01 2 375 . 53 ARG HG2 H 1.32 0.01 2 376 . 53 ARG HG3 H 0.91 0.01 2 377 . 53 ARG HD2 H 3.33 0.01 1 378 . 53 ARG HD3 H 3.33 0.01 1 379 . 53 ARG NE N 85.0 0.01 1 380 . 53 ARG HE H 8.12 0.01 1 381 . 54 VAL N N 128.9 0.01 1 382 . 54 VAL H H 9.28 0.01 1 383 . 54 VAL HA H 4.54 0.01 1 384 . 54 VAL HB H 1.95 0.01 1 385 . 54 VAL HG1 H 0.85 0.01 2 386 . 54 VAL HG2 H 0.79 0.01 2 387 . 55 PRO HA H 4.69 0.01 1 388 . 55 PRO HB2 H 2.50 0.01 2 389 . 55 PRO HB3 H 1.81 0.01 2 390 . 55 PRO HG2 H 2.19 0.01 2 391 . 55 PRO HG3 H 2.07 0.01 2 392 . 55 PRO HD2 H 3.96 0.01 2 393 . 55 PRO HD3 H 3.59 0.01 2 394 . 56 PHE N N 125.0 0.01 1 395 . 56 PHE H H 9.14 0.01 1 396 . 56 PHE HA H 4.24 0.01 1 397 . 56 PHE HB2 H 3.41 0.01 2 398 . 56 PHE HB3 H 2.97 0.01 2 399 . 56 PHE HD1 H 7.30 0.01 1 400 . 56 PHE HD2 H 7.30 0.01 1 401 . 56 PHE HE1 H 7.37 0.01 1 402 . 56 PHE HE2 H 7.37 0.01 1 403 . 56 PHE HZ H 7.33 0.01 1 404 . 57 VAL N N 112.4 0.01 1 405 . 57 VAL H H 8.22 0.01 1 406 . 57 VAL HA H 3.79 0.01 1 407 . 57 VAL HB H 2.21 0.01 1 408 . 57 VAL HG1 H 1.01 0.01 2 409 . 57 VAL HG2 H 0.95 0.01 2 410 . 58 ASN N N 115.6 0.01 1 411 . 58 ASN H H 8.08 0.01 1 412 . 58 ASN HA H 5.24 0.01 1 413 . 58 ASN HB2 H 2.94 0.01 2 414 . 58 ASN HB3 H 2.32 0.01 2 415 . 58 ASN ND2 N 113.5 0.01 1 416 . 58 ASN HD21 H 7.20 0.01 2 417 . 58 ASN HD22 H 7.07 0.01 2 418 . 59 VAL N N 121.8 0.01 1 419 . 59 VAL H H 7.46 0.01 1 420 . 59 VAL HA H 3.35 0.01 1 421 . 59 VAL HB H 1.95 0.01 1 422 . 59 VAL HG1 H 1.02 0.01 2 423 . 59 VAL HG2 H 0.81 0.01 2 424 . 60 GLN N N 119.3 0.01 1 425 . 60 GLN H H 8.49 0.01 1 426 . 60 GLN HA H 3.96 0.01 1 427 . 60 GLN HB2 H 2.04 0.01 1 428 . 60 GLN HB3 H 2.04 0.01 1 429 . 60 GLN HG2 H 2.39 0.01 1 430 . 60 GLN HG3 H 2.39 0.01 1 431 . 60 GLN NE2 N 111.8 0.01 1 432 . 60 GLN HE21 H 6.94 0.01 2 433 . 60 GLN HE22 H 7.38 0.01 2 434 . 61 ALA N N 120.6 0.01 1 435 . 61 ALA H H 8.08 0.01 1 436 . 61 ALA HA H 4.05 0.01 1 437 . 61 ALA HB H 1.42 0.01 1 438 . 62 VAL N N 118.6 0.01 1 439 . 62 VAL H H 7.88 0.01 1 440 . 62 VAL HA H 3.51 0.01 1 441 . 62 VAL HB H 2.01 0.01 1 442 . 62 VAL HG1 H 0.96 0.01 2 443 . 62 VAL HG2 H 0.66 0.01 2 444 . 63 LYS N N 120.5 0.01 1 445 . 63 LYS H H 8.34 0.01 1 446 . 63 LYS HA H 3.42 0.01 1 447 . 63 LYS HB2 H 1.87 0.01 1 448 . 63 LYS HB3 H 1.87 0.01 1 449 . 63 LYS HG2 H 1.56 0.01 2 450 . 63 LYS HG3 H 0.97 0.01 2 451 . 63 LYS HD2 H 1.74 0.01 2 452 . 63 LYS HD3 H 1.67 0.01 2 453 . 63 LYS HE2 H 2.88 0.01 1 454 . 63 LYS HE3 H 2.88 0.01 1 455 . 64 VAL N N 117.6 0.01 1 456 . 64 VAL H H 8.32 0.01 1 457 . 64 VAL HA H 3.74 0.01 1 458 . 64 VAL HB H 2.14 0.01 1 459 . 64 VAL HG1 H 1.11 0.01 2 460 . 64 VAL HG2 H 1.00 0.01 2 461 . 65 PHE N N 122.2 0.01 1 462 . 65 PHE H H 7.81 0.01 1 463 . 65 PHE HA H 4.24 0.01 1 464 . 65 PHE HB2 H 3.31 0.01 2 465 . 65 PHE HB3 H 3.23 0.01 2 466 . 65 PHE HD1 H 7.15 0.01 1 467 . 65 PHE HD2 H 7.15 0.01 1 468 . 65 PHE HE1 H 7.19 0.01 1 469 . 65 PHE HE2 H 7.19 0.01 1 470 . 66 LEU N N 119.8 0.01 1 471 . 66 LEU H H 8.71 0.01 1 472 . 66 LEU HA H 3.67 0.01 1 473 . 66 LEU HB2 H 1.81 0.01 2 474 . 66 LEU HB3 H 1.67 0.01 2 475 . 66 LEU HG H 2.07 0.01 1 476 . 66 LEU HD1 H 0.81 0.01 2 477 . 66 LEU HD2 H 0.22 0.01 2 478 . 67 GLU N N 118.0 0.01 1 479 . 67 GLU H H 8.81 0.01 1 480 . 67 GLU HA H 4.25 0.01 1 481 . 67 GLU HB2 H 2.17 0.01 2 482 . 67 GLU HB3 H 2.12 0.01 2 483 . 67 GLU HG2 H 2.86 0.01 2 484 . 67 GLU HG3 H 2.60 0.01 2 485 . 68 SER N N 116.8 0.01 1 486 . 68 SER H H 8.54 0.01 1 487 . 68 SER HA H 4.24 0.01 1 488 . 68 SER HB2 H 4.03 0.01 2 489 . 68 SER HB3 H 4.00 0.01 2 490 . 69 GLN N N 117.6 0.01 1 491 . 69 GLN H H 7.35 0.01 1 492 . 69 GLN HA H 4.25 0.01 1 493 . 69 GLN HB2 H 1.50 0.01 2 494 . 69 GLN HB3 H 1.45 0.01 2 495 . 69 GLN HG2 H 2.25 0.01 2 496 . 69 GLN HG3 H 1.81 0.01 2 497 . 69 GLN NE2 N 111.7 0.01 1 498 . 69 GLN HE21 H 6.43 0.01 2 499 . 69 GLN HE22 H 6.75 0.01 2 500 . 70 GLY N N 109.3 0.01 1 501 . 70 GLY H H 7.75 0.01 1 502 . 70 GLY HA2 H 3.93 0.01 2 503 . 70 GLY HA3 H 3.89 0.01 2 504 . 71 ILE N N 121.1 0.01 1 505 . 71 ILE H H 8.22 0.01 1 506 . 71 ILE HA H 3.97 0.01 1 507 . 71 ILE HB H 1.69 0.01 1 508 . 71 ILE HG2 H 0.87 0.01 1 509 . 71 ILE HD1 H 0.66 0.01 1 510 . 72 ALA N N 132.6 0.01 1 511 . 72 ALA H H 8.71 0.01 1 512 . 72 ALA HA H 4.26 0.01 1 513 . 72 ALA HB H 1.44 0.01 1 514 . 73 TYR N N 115.3 0.01 1 515 . 73 TYR H H 7.87 0.01 1 516 . 73 TYR HA H 5.71 0.01 1 517 . 73 TYR HB2 H 2.94 0.01 2 518 . 73 TYR HB3 H 2.80 0.01 2 519 . 73 TYR HD1 H 6.97 0.01 1 520 . 73 TYR HD2 H 6.97 0.01 1 521 . 73 TYR HE1 H 6.75 0.01 1 522 . 73 TYR HE2 H 6.75 0.01 1 523 . 74 SER N N 113.7 0.01 1 524 . 74 SER H H 9.14 0.01 1 525 . 74 SER HA H 4.53 0.01 1 526 . 74 SER HB2 H 3.80 0.01 1 527 . 74 SER HB3 H 3.80 0.01 1 528 . 75 ILE N N 122.9 0.01 1 529 . 75 ILE H H 8.88 0.01 1 530 . 75 ILE HA H 4.26 0.01 1 531 . 75 ILE HB H 1.89 0.01 1 532 . 75 ILE HG2 H 0.82 0.01 1 533 . 75 ILE HG12 H 1.16 0.01 2 534 . 75 ILE HG13 H 1.64 0.01 2 535 . 75 ILE HD1 H 0.94 0.01 1 536 . 76 MET N N 129.7 0.01 1 537 . 76 MET H H 8.97 0.01 1 538 . 76 MET HA H 4.40 0.01 1 539 . 76 MET HB2 H 1.90 0.01 2 540 . 76 MET HB3 H 1.81 0.01 2 541 . 76 MET HG2 H 2.46 0.01 2 542 . 76 MET HG3 H 2.25 0.01 2 543 . 77 ILE N N 119.4 0.01 1 544 . 77 ILE H H 7.99 0.01 1 545 . 77 ILE HA H 4.30 0.01 1 546 . 77 ILE HB H 1.64 0.01 1 547 . 77 ILE HG2 H 0.94 0.01 1 548 . 77 ILE HG12 H 1.41 0.01 2 549 . 77 ILE HG13 H 1.15 0.01 2 550 . 77 ILE HD1 H 0.95 0.01 1 551 . 78 GLU N N 125.6 0.01 1 552 . 78 GLU H H 8.65 0.01 1 553 . 78 GLU HA H 4.35 0.01 1 554 . 78 GLU HB2 H 2.05 0.01 2 555 . 78 GLU HB3 H 1.98 0.01 2 556 . 78 GLU HG2 H 2.24 0.01 1 557 . 78 GLU HG3 H 2.24 0.01 1 558 . 79 ASP N N 120.9 0.01 1 559 . 79 ASP H H 8.24 0.01 1 560 . 79 ASP HA H 4.65 0.01 1 561 . 79 ASP HB2 H 2.77 0.01 2 562 . 79 ASP HB3 H 2.51 0.01 2 563 . 80 VAL N N 122.3 0.01 1 564 . 80 VAL H H 8.39 0.01 1 565 . 80 VAL HA H 4.08 0.01 1 566 . 80 VAL HB H 2.00 0.01 1 567 . 80 VAL HG1 H 0.94 0.01 2 568 . 80 VAL HG2 H 0.90 0.01 2 569 . 81 GLN N N 129.9 0.01 1 570 . 81 GLN H H 8.11 0.01 1 571 . 81 GLN HA H 4.19 0.01 1 572 . 81 GLN HB2 H 2.15 0.01 2 573 . 81 GLN HB3 H 1.91 0.01 2 574 . 81 GLN HG2 H 2.31 0.01 1 575 . 81 GLN HG3 H 2.31 0.01 1 576 . 81 GLN NE2 N 113.2 0.01 1 577 . 81 GLN HE21 H 7.71 0.01 2 578 . 81 GLN HE22 H 6.74 0.01 2 stop_ save_