data_15817 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Type III antifreeze protein isoform HPLC-12 ; _BMRB_accession_number 15817 _BMRB_flat_file_name bmr15817.str _Entry_type original _Submission_date 2008-06-23 _Accession_date 2008-06-23 _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 Siemer Ansgar B. . 2 McDermott Ann E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 "13C chemical shifts" 279 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-03 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15818 'HPLC-12 (solid state)' stop_ _Original_release_date 2009-02-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solid-State NMR on a Type III Antifreeze Protein in the Presence of Ice' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19053456 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Siemer Ansgar B. . 2 McDermott Ann E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 130 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17394 _Page_last 17399 _Year 2008 _Details . loop_ _Keyword 'antifreeze proteins' 'chemical-shift perturbation' 'frozen solution' 'solid-state NMR' 'type III AFP' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HPLC-12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label monomer $type_III_AFP_isoform_HPLC-12 stop_ _System_molecular_weight 8083.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'type III AFP isoform HPLC-12' save_ ######################## # Monomeric polymers # ######################## save_type_III_AFP_isoform_HPLC-12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common type_III_AFP_isoform_HPLC-12 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'antifreeze protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MNQASVVANQLIPINTALTL VMMRSEVVTPVGIPAEDIPR LVSMQVNRAVPLGTTLMPDM VKGYAALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ASN 3 2 GLN 4 3 ALA 5 4 SER 6 5 VAL 7 6 VAL 8 7 ALA 9 8 ASN 10 9 GLN 11 10 LEU 12 11 ILE 13 12 PRO 14 13 ILE 15 14 ASN 16 15 THR 17 16 ALA 18 17 LEU 19 18 THR 20 19 LEU 21 20 VAL 22 21 MET 23 22 MET 24 23 ARG 25 24 SER 26 25 GLU 27 26 VAL 28 27 VAL 29 28 THR 30 29 PRO 31 30 VAL 32 31 GLY 33 32 ILE 34 33 PRO 35 34 ALA 36 35 GLU 37 36 ASP 38 37 ILE 39 38 PRO 40 39 ARG 41 40 LEU 42 41 VAL 43 42 SER 44 43 MET 45 44 GLN 46 45 VAL 47 46 ASN 48 47 ARG 49 48 ALA 50 49 VAL 51 50 PRO 52 51 LEU 53 52 GLY 54 53 THR 55 54 THR 56 55 LEU 57 56 MET 58 57 PRO 59 58 ASP 60 59 MET 61 60 VAL 62 61 LYS 63 62 GLY 64 63 TYR 65 64 ALA 66 65 ALA 67 66 LEU 68 67 GLU 69 68 HIS 70 69 HIS 71 70 HIS 72 71 HIS 73 72 HIS 74 73 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 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 BMRB 15818 type_III_AFP_isoform_HPLC-12 100.00 74 100.00 100.00 3.88e-44 PDB 1AME "Crystal Structure Of Type Iii Antifreeze Protein At 4 C" 87.84 67 100.00 100.00 7.93e-37 PDB 1B7I "Type Iii Antifreeze Protein Isoform Hplc 12 K61r" 87.84 66 98.46 100.00 2.55e-36 PDB 1B7J "Type Iii Antifreeze Protein Isoform Hplc 12 V20a" 87.84 66 98.46 98.46 2.85e-36 PDB 1B7K "Type Iii Antifreeze Protein Isoform Hplc 12 R47h" 87.84 66 98.46 98.46 2.39e-35 PDB 1EKL "Type Iii Antifreeze Protein Isoform Hplc 12 E35k" 87.84 66 98.46 100.00 3.04e-36 PDB 1GZI "Crystal Structure Of Type Iii Antifreeze Protein From Ocean Pout, At 1.8 Angstrom Resolution" 87.84 65 100.00 100.00 8.31e-37 PDB 1HG7 "High Resolution Structure Of Hplc-12 Type Iii Antifreeze Protein From Ocean Pout Macrozoarces Americanus" 89.19 66 100.00 100.00 1.50e-37 PDB 1JAB "Type Iii Antifreeze Protein Isoform Hplc 12 T18s" 87.84 66 98.46 100.00 2.22e-36 PDB 1MSJ "Type Iii Antifreeze Protein Isoform Hplc 12 T15v" 87.84 66 98.46 98.46 5.29e-36 PDB 2AME "Type Iii Antifreeze Protein Isoform Hplc 12 N14q" 87.84 66 98.46 98.46 5.58e-36 PDB 2JIA "Type Iii Antifreeze Protein Isoform Hplc 12 K61i" 87.84 66 98.46 98.46 1.69e-35 PDB 2MSI "Type Iii Antifreeze Protein Isoform Hplc 12" 89.19 66 96.97 96.97 1.65e-35 PDB 2MSJ "Type Iii Antifreeze Protein Isoform Hplc 12 N46s" 87.84 66 98.46 100.00 3.69e-36 PDB 2SPG "Type Iii Antifreeze Protein Isoform Hplc 12 T15s" 87.84 66 98.46 100.00 2.22e-36 PDB 3AME "Type Iii Antifreeze Protein Isoform Hplc 12 Q9tq44t" 87.84 66 96.92 96.92 6.15e-35 PDB 3MSI "Type Iii Antifreeze Protein Isoform Hplc 12" 89.19 66 96.97 96.97 5.83e-35 PDB 3QF6 "Neutron Structure Of Type-Iii Antifreeze Protein Allows The Reconstruction Of Afp-Ice Interface" 83.78 66 98.39 100.00 7.39e-34 PDB 4AME "Type Iii Antifreeze Protein Isoform Hplc 12 T18a" 87.84 66 98.46 98.46 4.12e-36 PDB 4MSI "Type Iii Antifreeze Protein Isoform Hplc 12" 89.19 66 96.97 96.97 9.20e-36 PDB 5C7R "Revealing Surface Waters On An Antifreeze Protein By Fusion Protein Crystallography" 98.65 444 100.00 100.00 1.74e-41 PDB 5MSI "Type Iii Antifreeze Protein Isoform Hplc 12" 89.19 66 96.97 96.97 6.02e-36 PDB 6AME "Type Iii Antifreeze Protein Isoform Hplc 12 M21a" 87.84 66 98.46 98.46 6.64e-36 PDB 7AME "Type Iii Antifreeze Protein Isoform Hplc 12 T15a" 87.84 66 98.46 98.46 4.12e-36 PDB 7MSI "Type Iii Antifreeze Protein Isoform Hplc 12" 89.19 66 96.97 96.97 1.58e-35 PDB 8AME "Type Iii Antifreeze Protein Isoform Hplc 12 N14sa16h" 87.84 66 96.92 98.46 1.17e-34 PDB 8MSI "Type Iii Antifreeze Protein Isoform Hplc 12 N14sq44t" 87.84 66 96.92 98.46 3.17e-35 PDB 9AME "Type Iii Antifreeze Protein Isoform Hplc 12 S42g" 87.84 66 98.46 98.46 4.64e-36 PDB 9MSI "Type Iii Antifreeze Protein Isoform Hplc 12 T18n" 87.84 66 98.46 98.46 5.70e-36 GB ALL26675 "type 3 antifreeze protein QAE, partial [Zoarces americanus]" 85.14 74 100.00 100.00 3.31e-35 SP P19614 "RecName: Full=Type-3 ice-structuring protein HPLC 12; AltName: Full=Antifreeze protein QAE(HPLC 12); AltName: Full=ISP type III" 85.14 66 100.00 100.00 3.07e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $type_III_AFP_isoform_HPLC-12 'ocean pout' 8199 Eukaryota Metazoa Macrozoarces americanus 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 $type_III_AFP_isoform_HPLC-12 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pET-20b 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 H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' $type_III_AFP_isoform_HPLC-12 1 mg '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 7 . pH pressure 1 . atm temperature 297 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name monomer _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 2 ASN HA H 4.760 0.02 1 2 1 2 ASN HB2 H 2.760 0.02 2 3 1 2 ASN HB3 H 2.690 0.02 2 4 1 2 ASN C C 174.100 0.3 1 5 1 2 ASN CA C 53.000 0.3 1 6 1 2 ASN CB C 39.100 0.3 1 7 2 3 GLN H H 8.340 0.02 1 8 2 3 GLN HA H 4.330 0.02 1 9 2 3 GLN C C 175.200 0.3 1 10 2 3 GLN CA C 55.900 0.3 1 11 2 3 GLN CB C 30.300 0.3 1 12 2 3 GLN CG C 34.000 0.3 1 13 2 3 GLN N N 120.500 0.3 1 14 3 4 ALA H H 8.930 0.02 1 15 3 4 ALA HA H 4.510 0.02 1 16 3 4 ALA HB H 1.320 0.02 1 17 3 4 ALA C C 178.200 0.3 1 18 3 4 ALA CA C 52.000 0.3 1 19 3 4 ALA CB C 20.000 0.3 1 20 3 4 ALA N N 128.700 0.3 1 21 4 5 SER H H 9.130 0.02 1 22 4 5 SER HA H 5.541 0.02 1 23 4 5 SER C C 171.490 0.3 1 24 4 5 SER CA C 57.747 0.3 1 25 4 5 SER CB C 66.800 0.3 1 26 4 5 SER N N 119.000 0.3 1 27 5 6 VAL H H 8.130 0.02 1 28 5 6 VAL HA H 4.210 0.02 1 29 5 6 VAL HB H 1.820 0.02 1 30 5 6 VAL HG1 H 0.810 0.02 2 31 5 6 VAL HG2 H 0.770 0.02 2 32 5 6 VAL C C 174.400 0.3 1 33 5 6 VAL CA C 63.200 0.3 1 34 5 6 VAL CB C 32.000 0.3 1 35 5 6 VAL CG1 C 23.000 0.3 2 36 5 6 VAL CG2 C 23.200 0.3 2 37 5 6 VAL N N 121.200 0.3 1 38 6 7 VAL H H 9.010 0.02 1 39 6 7 VAL HA H 4.540 0.02 1 40 6 7 VAL HB H 1.483 0.02 1 41 6 7 VAL C C 175.300 0.3 1 42 6 7 VAL CA C 59.900 0.3 1 43 6 7 VAL CB C 35.831 0.3 1 44 6 7 VAL CG1 C 22.500 0.3 2 45 6 7 VAL CG2 C 20.500 0.3 2 46 6 7 VAL N N 127.300 0.3 1 47 7 8 ALA H H 8.340 0.02 1 48 7 8 ALA HA H 4.460 0.02 1 49 7 8 ALA HB H 1.650 0.02 1 50 7 8 ALA C C 178.000 0.3 1 51 7 8 ALA CA C 53.000 0.3 1 52 7 8 ALA CB C 19.400 0.3 1 53 7 8 ALA N N 127.300 0.3 1 54 8 9 ASN H H 9.030 0.02 1 55 8 9 ASN HA H 4.710 0.02 1 56 8 9 ASN HB2 H 2.020 0.02 2 57 8 9 ASN HB3 H 2.700 0.02 2 58 8 9 ASN C C 173.100 0.3 1 59 8 9 ASN CA C 52.200 0.3 1 60 8 9 ASN CB C 40.800 0.3 1 61 8 9 ASN N N 124.400 0.3 1 62 9 10 GLN H H 7.790 0.02 1 63 9 10 GLN HA H 4.400 0.02 1 64 9 10 GLN C C 172.800 0.3 1 65 9 10 GLN CA C 53.300 0.3 1 66 9 10 GLN CB C 32.900 0.3 1 67 9 10 GLN CG C 32.900 0.3 1 68 9 10 GLN N N 111.800 0.3 1 69 10 11 LEU H H 8.330 0.02 1 70 10 11 LEU HA H 4.700 0.02 1 71 10 11 LEU HG H 1.290 0.02 1 72 10 11 LEU C C 177.200 0.3 1 73 10 11 LEU CA C 56.200 0.3 1 74 10 11 LEU CB C 41.000 0.3 1 75 10 11 LEU CD1 C 23.600 0.3 2 76 10 11 LEU CD2 C 25.200 0.3 2 77 10 11 LEU CG C 28.107 0.3 1 78 10 11 LEU N N 120.100 0.3 1 79 11 12 ILE H H 9.240 0.02 1 80 11 12 ILE HA H 4.580 0.02 1 81 11 12 ILE HB H 1.990 0.02 1 82 11 12 ILE HD1 H 0.910 0.02 1 83 11 12 ILE HG2 H 1.050 0.02 1 84 11 12 ILE CA C 59.100 0.3 1 85 11 12 ILE CB C 39.800 0.3 1 86 11 12 ILE CD1 C 13.900 0.3 1 87 11 12 ILE CG1 C 26.400 0.3 1 88 11 12 ILE CG2 C 19.200 0.3 1 89 11 12 ILE N N 133.000 0.3 1 90 12 13 PRO HA H 4.390 0.02 1 91 12 13 PRO C C 176.700 0.3 1 92 12 13 PRO CA C 61.900 0.3 1 93 12 13 PRO CB C 32.500 0.3 1 94 12 13 PRO CD C 51.000 0.3 1 95 12 13 PRO CG C 27.400 0.3 1 96 13 14 ILE H H 8.320 0.02 1 97 13 14 ILE HA H 3.341 0.02 1 98 13 14 ILE HB H 1.623 0.02 1 99 13 14 ILE HD1 H 0.934 0.02 1 100 13 14 ILE HG12 H 1.130 0.02 2 101 13 14 ILE HG13 H 0.920 0.02 2 102 13 14 ILE HG2 H 0.856 0.02 1 103 13 14 ILE C C 173.600 0.3 1 104 13 14 ILE CA C 63.817 0.3 1 105 13 14 ILE CB C 38.857 0.3 1 106 13 14 ILE CD1 C 14.685 0.3 1 107 13 14 ILE CG1 C 29.200 0.3 1 108 13 14 ILE CG2 C 15.300 0.3 1 109 13 14 ILE N N 121.200 0.3 1 110 14 15 ASN H H 7.350 0.02 1 111 14 15 ASN HA H 4.570 0.02 1 112 14 15 ASN HB2 H 3.000 0.02 2 113 14 15 ASN HB3 H 3.090 0.02 2 114 14 15 ASN C C 174.100 0.3 1 115 14 15 ASN CA C 55.306 0.3 1 116 14 15 ASN CB C 37.100 0.3 1 117 14 15 ASN N N 116.900 0.3 1 118 15 16 THR H H 7.410 0.02 1 119 15 16 THR HA H 4.010 0.02 1 120 15 16 THR HB H 3.920 0.02 1 121 15 16 THR HG2 H 1.190 0.02 1 122 15 16 THR C C 173.000 0.3 1 123 15 16 THR CA C 64.400 0.3 1 124 15 16 THR CB C 69.600 0.3 1 125 15 16 THR CG2 C 21.957 0.3 1 126 15 16 THR N N 116.800 0.3 1 127 16 17 ALA H H 8.410 0.02 1 128 16 17 ALA HA H 4.280 0.02 1 129 16 17 ALA HB H 1.240 0.02 1 130 16 17 ALA C C 176.700 0.3 1 131 16 17 ALA CA C 50.800 0.3 1 132 16 17 ALA CB C 18.800 0.3 1 133 16 17 ALA N N 128.000 0.3 1 134 17 18 LEU H H 9.070 0.02 1 135 17 18 LEU HA H 4.550 0.02 1 136 17 18 LEU HB2 H 1.020 0.02 2 137 17 18 LEU HB3 H 2.250 0.02 2 138 17 18 LEU HG H 1.930 0.02 1 139 17 18 LEU C C 178.900 0.3 1 140 17 18 LEU CA C 56.000 0.3 1 141 17 18 LEU CB C 42.800 0.3 1 142 17 18 LEU CD1 C 25.800 0.3 1 143 17 18 LEU CD2 C 25.800 0.3 1 144 17 18 LEU CG C 27.800 0.3 1 145 17 18 LEU N N 124.800 0.3 1 146 18 19 THR H H 7.920 0.02 1 147 18 19 THR HA H 4.700 0.02 1 148 18 19 THR HB H 4.540 0.02 1 149 18 19 THR HG2 H 1.263 0.02 1 150 18 19 THR C C 175.400 0.3 1 151 18 19 THR CA C 59.166 0.3 1 152 18 19 THR CB C 71.300 0.3 1 153 18 19 THR CG2 C 21.756 0.3 1 154 18 19 THR N N 113.100 0.3 1 155 19 20 LEU H H 8.830 0.02 1 156 19 20 LEU HA H 3.830 0.02 1 157 19 20 LEU HB2 H 1.730 0.02 2 158 19 20 LEU HB3 H 1.560 0.02 2 159 19 20 LEU HD1 H 0.920 0.02 2 160 19 20 LEU HD2 H 0.779 0.02 2 161 19 20 LEU HG H 1.680 0.02 1 162 19 20 LEU C C 179.700 0.3 1 163 19 20 LEU CA C 58.800 0.3 1 164 19 20 LEU CB C 42.100 0.3 1 165 19 20 LEU CD1 C 25.100 0.3 2 166 19 20 LEU CD2 C 23.800 0.3 2 167 19 20 LEU CG C 26.800 0.3 1 168 19 20 LEU N N 120.200 0.3 1 169 20 21 VAL H H 7.440 0.02 1 170 20 21 VAL HA H 4.130 0.02 1 171 20 21 VAL HB H 2.230 0.02 1 172 20 21 VAL C C 176.900 0.3 1 173 20 21 VAL CA C 63.500 0.3 1 174 20 21 VAL CB C 31.400 0.3 1 175 20 21 VAL CG1 C 20.400 0.3 1 176 20 21 VAL CG2 C 20.400 0.3 1 177 20 21 VAL N N 110.500 0.3 1 178 21 22 MET H H 7.560 0.02 1 179 21 22 MET HA H 3.990 0.02 1 180 21 22 MET HB2 H 2.840 0.02 2 181 21 22 MET HB3 H 2.430 0.02 2 182 21 22 MET C C 175.600 0.3 1 183 21 22 MET CA C 58.000 0.3 1 184 21 22 MET CB C 33.300 0.3 1 185 21 22 MET N N 117.000 0.3 1 186 22 23 MET H H 7.640 0.02 1 187 22 23 MET HA H 4.880 0.02 1 188 22 23 MET HB2 H 1.710 0.02 2 189 22 23 MET HB3 H 2.050 0.02 2 190 22 23 MET C C 173.700 0.3 1 191 22 23 MET CA C 55.346 0.3 1 192 22 23 MET CB C 38.483 0.3 1 193 22 23 MET CG C 31.800 0.3 1 194 22 23 MET N N 117.500 0.3 1 195 23 24 ARG H H 9.050 0.02 1 196 23 24 ARG HA H 4.840 0.02 1 197 23 24 ARG C C 173.100 0.3 1 198 23 24 ARG CA C 53.900 0.3 1 199 23 24 ARG CB C 33.300 0.3 1 200 23 24 ARG CD C 43.500 0.3 1 201 23 24 ARG CG C 27.200 0.3 1 202 23 24 ARG N N 119.700 0.3 1 203 24 25 SER H H 8.260 0.02 1 204 24 25 SER HA H 5.250 0.02 1 205 24 25 SER HB2 H 3.597 0.02 2 206 24 25 SER HB3 H 3.526 0.02 2 207 24 25 SER C C 174.800 0.3 1 208 24 25 SER CA C 56.000 0.3 1 209 24 25 SER CB C 64.500 0.3 1 210 24 25 SER N N 114.500 0.3 1 211 25 26 GLU H H 8.960 0.02 1 212 25 26 GLU HA H 4.600 0.02 1 213 25 26 GLU HB2 H 1.880 0.02 2 214 25 26 GLU HB3 H 1.770 0.02 2 215 25 26 GLU C C 174.900 0.3 1 216 25 26 GLU CA C 55.600 0.3 1 217 25 26 GLU CB C 35.000 0.3 1 218 25 26 GLU CG C 36.400 0.3 1 219 25 26 GLU N N 124.500 0.3 1 220 26 27 VAL H H 9.040 0.02 1 221 26 27 VAL HA H 4.100 0.02 1 222 26 27 VAL HB H 2.060 0.02 1 223 26 27 VAL HG1 H 0.800 0.02 2 224 26 27 VAL HG2 H 0.640 0.02 2 225 26 27 VAL C C 174.700 0.3 1 226 26 27 VAL CA C 64.200 0.3 1 227 26 27 VAL CB C 30.100 0.3 1 228 26 27 VAL CG1 C 21.300 0.3 2 229 26 27 VAL CG2 C 20.800 0.3 2 230 26 27 VAL N N 126.100 0.3 1 231 27 28 VAL H H 8.180 0.02 1 232 27 28 VAL HA H 4.680 0.02 1 233 27 28 VAL HB H 2.040 0.02 1 234 27 28 VAL C C 175.400 0.3 1 235 27 28 VAL CA C 59.600 0.3 1 236 27 28 VAL CB C 36.100 0.3 1 237 27 28 VAL CG1 C 22.265 0.3 2 238 27 28 VAL CG2 C 18.000 0.3 2 239 27 28 VAL N N 122.800 0.3 1 240 28 29 THR H H 8.270 0.02 1 241 28 29 THR HA H 4.399 0.02 1 242 28 29 THR HB H 3.910 0.02 1 243 28 29 THR HG2 H 1.160 0.02 1 244 28 29 THR CA C 59.000 0.3 1 245 28 29 THR CB C 71.400 0.3 1 246 28 29 THR CG2 C 20.700 0.3 1 247 28 29 THR N N 116.400 0.3 1 248 29 30 PRO HA H 4.750 0.02 1 249 29 30 PRO HB2 H 2.083 0.02 2 250 29 30 PRO HB3 H 2.450 0.02 2 251 29 30 PRO HD2 H 3.624 0.02 1 252 29 30 PRO HD3 H 3.624 0.02 1 253 29 30 PRO HG2 H 1.930 0.02 2 254 29 30 PRO HG3 H 1.760 0.02 2 255 29 30 PRO C C 176.100 0.3 1 256 29 30 PRO CA C 62.432 0.3 1 257 29 30 PRO CB C 34.702 0.3 1 258 29 30 PRO CD C 50.320 0.3 1 259 29 30 PRO CG C 25.100 0.3 1 260 30 31 VAL H H 8.240 0.02 1 261 30 31 VAL HA H 3.830 0.02 1 262 30 31 VAL HB H 2.180 0.02 1 263 30 31 VAL HG1 H 1.080 0.02 2 264 30 31 VAL HG2 H 0.994 0.02 2 265 30 31 VAL C C 176.100 0.3 1 266 30 31 VAL CA C 62.500 0.3 1 267 30 31 VAL CB C 32.100 0.3 1 268 30 31 VAL CG1 C 21.400 0.3 2 269 30 31 VAL CG2 C 19.900 0.3 2 270 30 31 VAL N N 116.700 0.3 1 271 31 32 GLY H H 8.230 0.02 1 272 31 32 GLY HA2 H 4.940 0.02 2 273 31 32 GLY HA3 H 3.498 0.02 2 274 31 32 GLY C C 174.700 0.3 1 275 31 32 GLY CA C 45.100 0.3 1 276 31 32 GLY N N 110.700 0.3 1 277 32 33 ILE H H 8.660 0.02 1 278 32 33 ILE HA H 3.892 0.02 1 279 32 33 ILE HB H 1.280 0.02 1 280 32 33 ILE HD1 H 0.100 0.02 1 281 32 33 ILE HG2 H 1.011 0.02 1 282 32 33 ILE CA C 61.250 0.3 1 283 32 33 ILE CB C 39.700 0.3 1 284 32 33 ILE CD1 C 13.900 0.3 1 285 32 33 ILE CG1 C 28.700 0.3 1 286 32 33 ILE CG2 C 15.893 0.3 1 287 32 33 ILE N N 128.200 0.3 1 288 33 34 PRO HA H 4.670 0.02 1 289 33 34 PRO HB2 H 1.990 0.02 2 290 33 34 PRO HB3 H 2.380 0.02 2 291 33 34 PRO HG2 H 1.970 0.02 2 292 33 34 PRO HG3 H 2.040 0.02 2 293 33 34 PRO C C 178.300 0.3 1 294 33 34 PRO CA C 63.100 0.3 1 295 33 34 PRO CB C 32.700 0.3 1 296 33 34 PRO CD C 51.100 0.3 1 297 33 34 PRO CG C 27.700 0.3 1 298 34 35 ALA H H 8.220 0.02 1 299 34 35 ALA HA H 3.839 0.02 1 300 34 35 ALA HB H 1.230 0.02 1 301 34 35 ALA C C 179.900 0.3 1 302 34 35 ALA CA C 54.581 0.3 1 303 34 35 ALA CB C 18.700 0.3 1 304 34 35 ALA N N 124.700 0.3 1 305 35 36 GLU H H 9.090 0.02 1 306 35 36 GLU HA H 4.040 0.02 1 307 35 36 GLU HG2 H 2.385 0.02 2 308 35 36 GLU HG3 H 2.270 0.02 2 309 35 36 GLU C C 176.800 0.3 1 310 35 36 GLU CA C 59.200 0.3 1 311 35 36 GLU CB C 28.900 0.3 1 312 35 36 GLU CG C 36.800 0.3 1 313 35 36 GLU N N 117.900 0.3 1 314 36 37 ASP H H 8.160 0.02 1 315 36 37 ASP HA H 4.920 0.02 1 316 36 37 ASP HB2 H 2.940 0.02 2 317 36 37 ASP HB3 H 2.780 0.02 2 318 36 37 ASP C C 177.000 0.3 1 319 36 37 ASP CA C 54.900 0.3 1 320 36 37 ASP CB C 40.700 0.3 1 321 36 37 ASP N N 117.300 0.3 1 322 37 38 ILE H H 7.640 0.02 1 323 37 38 ILE HA H 3.680 0.02 1 324 37 38 ILE HB H 1.910 0.02 1 325 37 38 ILE HD1 H 0.796 0.02 1 326 37 38 ILE HG12 H 1.180 0.02 2 327 37 38 ILE HG13 H 1.889 0.02 2 328 37 38 ILE HG2 H 0.827 0.02 1 329 37 38 ILE CA C 69.200 0.3 1 330 37 38 ILE CB C 36.400 0.3 1 331 37 38 ILE CD1 C 12.232 0.3 1 332 37 38 ILE CG1 C 33.348 0.3 1 333 37 38 ILE CG2 C 16.759 0.3 1 334 37 38 ILE N N 121.400 0.3 1 335 38 39 PRO HA H 4.190 0.02 1 336 38 39 PRO HB2 H 1.860 0.02 2 337 38 39 PRO HB3 H 2.350 0.02 2 338 38 39 PRO HD2 H 3.510 0.02 2 339 38 39 PRO HD3 H 3.710 0.02 2 340 38 39 PRO HG2 H 1.980 0.02 2 341 38 39 PRO HG3 H 2.070 0.02 2 342 38 39 PRO C C 179.400 0.3 1 343 38 39 PRO CA C 65.878 0.3 1 344 38 39 PRO CB C 31.200 0.3 1 345 38 39 PRO CD C 49.000 0.3 1 346 38 39 PRO CG C 28.500 0.3 1 347 39 40 ARG H H 7.310 0.02 1 348 39 40 ARG HA H 4.230 0.02 1 349 39 40 ARG C C 175.900 0.3 1 350 39 40 ARG CA C 57.300 0.3 1 351 39 40 ARG CB C 30.800 0.3 1 352 39 40 ARG CD C 44.100 0.3 1 353 39 40 ARG CG C 27.500 0.3 1 354 39 40 ARG N N 114.700 0.3 1 355 40 41 LEU H H 7.670 0.02 1 356 40 41 LEU HA H 4.150 0.02 1 357 40 41 LEU HB2 H 1.430 0.02 2 358 40 41 LEU HB3 H 1.760 0.02 2 359 40 41 LEU HG H 0.794 0.02 1 360 40 41 LEU C C 177.800 0.3 1 361 40 41 LEU CA C 55.500 0.3 1 362 40 41 LEU CB C 42.700 0.3 1 363 40 41 LEU CD1 C 24.400 0.3 2 364 40 41 LEU CD2 C 25.000 0.3 2 365 40 41 LEU CG C 26.800 0.3 1 366 40 41 LEU N N 117.900 0.3 1 367 41 42 VAL H H 6.650 0.02 1 368 41 42 VAL HA H 3.231 0.02 1 369 41 42 VAL HB H 1.951 0.02 1 370 41 42 VAL HG1 H 0.970 0.02 2 371 41 42 VAL HG2 H 1.060 0.02 2 372 41 42 VAL C C 177.800 0.3 1 373 41 42 VAL CA C 65.224 0.3 1 374 41 42 VAL CB C 31.600 0.3 1 375 41 42 VAL CG1 C 23.100 0.3 2 376 41 42 VAL CG2 C 21.400 0.3 2 377 41 42 VAL N N 116.300 0.3 1 378 42 43 SER H H 9.370 0.02 1 379 42 43 SER HA H 4.450 0.02 1 380 42 43 SER C C 174.000 0.3 1 381 42 43 SER CA C 58.200 0.3 1 382 42 43 SER CB C 63.800 0.3 1 383 42 43 SER N N 121.600 0.3 1 384 43 44 MET H H 8.720 0.02 1 385 43 44 MET HA H 4.550 0.02 1 386 43 44 MET C C 175.100 0.3 1 387 43 44 MET CA C 57.000 0.3 1 388 43 44 MET CB C 32.800 0.3 1 389 43 44 MET CG C 31.100 0.3 1 390 43 44 MET N N 123.500 0.3 1 391 44 45 GLN H H 8.870 0.02 1 392 44 45 GLN HA H 5.292 0.02 1 393 44 45 GLN C C 177.100 0.3 1 394 44 45 GLN CA C 54.500 0.3 1 395 44 45 GLN CB C 32.300 0.3 1 396 44 45 GLN CG C 34.100 0.3 1 397 44 45 GLN N N 118.300 0.3 1 398 45 46 VAL H H 7.510 0.02 1 399 45 46 VAL HA H 5.345 0.02 1 400 45 46 VAL HB H 2.480 0.02 1 401 45 46 VAL HG1 H 1.020 0.02 2 402 45 46 VAL HG2 H 1.120 0.02 2 403 45 46 VAL C C 178.100 0.3 1 404 45 46 VAL CA C 59.849 0.3 1 405 45 46 VAL CB C 33.500 0.3 1 406 45 46 VAL CG1 C 22.400 0.3 2 407 45 46 VAL CG2 C 20.700 0.3 2 408 45 46 VAL N N 111.100 0.3 1 409 46 47 ASN H H 8.530 0.02 1 410 46 47 ASN HA H 4.730 0.02 1 411 46 47 ASN HB2 H 3.250 0.02 2 412 46 47 ASN HB3 H 2.420 0.02 2 413 46 47 ASN C C 174.600 0.3 1 414 46 47 ASN CA C 51.900 0.3 1 415 46 47 ASN CB C 39.400 0.3 1 416 46 47 ASN N N 118.300 0.3 1 417 47 48 ARG H H 7.790 0.02 1 418 47 48 ARG HA H 4.400 0.02 1 419 47 48 ARG HG2 H 1.570 0.02 2 420 47 48 ARG HG3 H 1.480 0.02 2 421 47 48 ARG C C 172.400 0.3 1 422 47 48 ARG CA C 53.700 0.3 1 423 47 48 ARG CB C 32.000 0.3 1 424 47 48 ARG CD C 44.000 0.3 1 425 47 48 ARG CG C 24.000 0.3 1 426 47 48 ARG N N 114.500 0.3 1 427 48 49 ALA H H 8.440 0.02 1 428 48 49 ALA HA H 4.730 0.02 1 429 48 49 ALA HB H 1.310 0.02 1 430 48 49 ALA C C 178.700 0.3 1 431 48 49 ALA CA C 52.000 0.3 1 432 48 49 ALA CB C 18.300 0.3 1 433 48 49 ALA N N 120.400 0.3 1 434 49 50 VAL H H 9.230 0.02 1 435 49 50 VAL HA H 4.460 0.02 1 436 49 50 VAL HB H 2.240 0.02 1 437 49 50 VAL HG1 H 0.880 0.02 2 438 49 50 VAL HG2 H 1.000 0.02 2 439 49 50 VAL CA C 59.600 0.3 1 440 49 50 VAL CB C 33.700 0.3 1 441 49 50 VAL CG1 C 22.400 0.3 2 442 49 50 VAL CG2 C 20.400 0.3 2 443 49 50 VAL N N 124.800 0.3 1 444 50 51 PRO HA H 4.300 0.02 1 445 50 51 PRO C C 176.400 0.3 1 446 50 51 PRO CA C 62.400 0.3 1 447 50 51 PRO CB C 32.500 0.3 1 448 50 51 PRO CD C 51.200 0.3 1 449 50 51 PRO CG C 27.500 0.3 1 450 51 52 LEU H H 8.150 0.02 1 451 51 52 LEU HA H 3.380 0.02 1 452 51 52 LEU HB2 H 1.560 0.02 2 453 51 52 LEU HB3 H 1.320 0.02 2 454 51 52 LEU HG H 1.300 0.02 1 455 51 52 LEU C C 177.900 0.3 1 456 51 52 LEU CA C 57.800 0.3 1 457 51 52 LEU CB C 42.700 0.3 1 458 51 52 LEU CD1 C 25.200 0.3 2 459 51 52 LEU CD2 C 24.800 0.3 2 460 51 52 LEU CG C 27.200 0.3 1 461 51 52 LEU N N 124.000 0.3 1 462 52 53 GLY H H 8.870 0.02 1 463 52 53 GLY HA2 H 4.199 0.02 2 464 52 53 GLY HA3 H 3.470 0.02 2 465 52 53 GLY C C 174.000 0.3 1 466 52 53 GLY CA C 45.400 0.3 1 467 52 53 GLY N N 114.700 0.3 1 468 53 54 THR H H 7.730 0.02 1 469 53 54 THR HA H 4.260 0.02 1 470 53 54 THR HB H 4.090 0.02 1 471 53 54 THR HG2 H 1.250 0.02 1 472 53 54 THR C C 173.500 0.3 1 473 53 54 THR CA C 63.183 0.3 1 474 53 54 THR CB C 69.700 0.3 1 475 53 54 THR CG2 C 21.571 0.3 1 476 53 54 THR N N 118.100 0.3 1 477 54 55 THR H H 8.700 0.02 1 478 54 55 THR HA H 4.270 0.02 1 479 54 55 THR HB H 3.922 0.02 1 480 54 55 THR HG2 H 1.100 0.02 1 481 54 55 THR C C 173.500 0.3 1 482 54 55 THR CA C 63.200 0.3 1 483 54 55 THR CB C 68.946 0.3 1 484 54 55 THR CG2 C 22.800 0.3 1 485 54 55 THR N N 124.100 0.3 1 486 55 56 LEU H H 9.080 0.02 1 487 55 56 LEU HA H 4.340 0.02 1 488 55 56 LEU HB2 H 1.420 0.02 2 489 55 56 LEU HB3 H 1.180 0.02 2 490 55 56 LEU HD1 H 0.650 0.02 2 491 55 56 LEU HD2 H 0.770 0.02 2 492 55 56 LEU HG H 1.415 0.02 1 493 55 56 LEU C C 174.600 0.3 1 494 55 56 LEU CA C 55.600 0.3 1 495 55 56 LEU CB C 42.300 0.3 1 496 55 56 LEU CD1 C 26.200 0.3 2 497 55 56 LEU CD2 C 25.300 0.3 2 498 55 56 LEU CG C 28.500 0.3 1 499 55 56 LEU N N 130.600 0.3 1 500 56 57 MET H H 7.820 0.02 1 501 56 57 MET HA H 5.040 0.02 1 502 56 57 MET HB2 H 2.550 0.02 2 503 56 57 MET HB3 H 2.289 0.02 2 504 56 57 MET CA C 51.200 0.3 1 505 56 57 MET CB C 32.000 0.3 1 506 56 57 MET N N 125.400 0.3 1 507 57 58 PRO HA H 3.621 0.02 1 508 57 58 PRO HB2 H 2.070 0.02 2 509 57 58 PRO HB3 H 2.430 0.02 2 510 57 58 PRO HD2 H 4.090 0.02 2 511 57 58 PRO HD3 H 3.880 0.02 2 512 57 58 PRO HG2 H 2.250 0.02 2 513 57 58 PRO HG3 H 1.810 0.02 2 514 57 58 PRO C C 176.700 0.3 1 515 57 58 PRO CA C 66.100 0.3 1 516 57 58 PRO CB C 32.800 0.3 1 517 57 58 PRO CD C 50.600 0.3 1 518 57 58 PRO CG C 27.800 0.3 1 519 58 59 ASP H H 8.000 0.02 1 520 58 59 ASP HA H 4.450 0.02 1 521 58 59 ASP HB2 H 2.820 0.02 2 522 58 59 ASP HB3 H 2.630 0.02 2 523 58 59 ASP C C 177.300 0.3 1 524 58 59 ASP CA C 54.700 0.3 1 525 58 59 ASP CB C 39.900 0.3 1 526 58 59 ASP N N 110.400 0.3 1 527 59 60 MET H H 8.120 0.02 1 528 59 60 MET HA H 4.490 0.02 1 529 59 60 MET HB2 H 2.230 0.02 2 530 59 60 MET HB3 H 2.400 0.02 2 531 59 60 MET C C 174.800 0.3 1 532 59 60 MET CA C 57.100 0.3 1 533 59 60 MET CB C 33.900 0.3 1 534 59 60 MET CG C 30.300 0.3 1 535 59 60 MET N N 116.900 0.3 1 536 60 61 VAL H H 7.040 0.02 1 537 60 61 VAL HA H 4.423 0.02 1 538 60 61 VAL HB H 1.804 0.02 1 539 60 61 VAL HG1 H 0.620 0.02 2 540 60 61 VAL HG2 H 0.910 0.02 2 541 60 61 VAL C C 176.300 0.3 1 542 60 61 VAL CA C 61.300 0.3 1 543 60 61 VAL CB C 33.400 0.3 1 544 60 61 VAL CG1 C 21.300 0.3 2 545 60 61 VAL CG2 C 22.100 0.3 2 546 60 61 VAL N N 117.400 0.3 1 547 61 62 LYS H H 9.080 0.02 1 548 61 62 LYS HA H 4.160 0.02 1 549 61 62 LYS HD2 H 1.460 0.02 2 550 61 62 LYS HD3 H 1.318 0.02 2 551 61 62 LYS HE2 H 2.890 0.02 2 552 61 62 LYS HE3 H 2.976 0.02 2 553 61 62 LYS HG2 H 1.619 0.02 2 554 61 62 LYS HG3 H 1.725 0.02 2 555 61 62 LYS C C 177.600 0.3 1 556 61 62 LYS CA C 58.200 0.3 1 557 61 62 LYS CB C 32.300 0.3 1 558 61 62 LYS CD C 25.556 0.3 1 559 61 62 LYS CE C 42.216 0.3 1 560 61 62 LYS CG C 29.846 0.3 1 561 61 62 LYS N N 129.700 0.3 1 562 62 63 GLY H H 8.950 0.02 1 563 62 63 GLY HA2 H 4.180 0.02 1 564 62 63 GLY HA3 H 4.180 0.02 1 565 62 63 GLY C C 175.800 0.3 1 566 62 63 GLY CA C 45.600 0.3 1 567 62 63 GLY N N 113.200 0.3 1 568 63 64 TYR H H 7.740 0.02 1 569 63 64 TYR HA H 3.870 0.02 1 570 63 64 TYR HB2 H 2.870 0.02 2 571 63 64 TYR HB3 H 3.140 0.02 2 572 63 64 TYR C C 176.300 0.3 1 573 63 64 TYR CA C 61.858 0.3 1 574 63 64 TYR CB C 39.000 0.3 1 575 63 64 TYR N N 121.700 0.3 1 576 64 65 ALA H H 8.270 0.02 1 577 64 65 ALA HA H 4.070 0.02 1 578 64 65 ALA HB H 1.400 0.02 1 579 64 65 ALA C C 177.300 0.3 1 580 64 65 ALA CA C 53.280 0.3 1 581 64 65 ALA CB C 18.900 0.3 1 582 64 65 ALA N N 122.500 0.3 1 583 65 66 ALA H H 7.500 0.02 1 584 65 66 ALA HA H 4.170 0.02 1 585 65 66 ALA HB H 1.360 0.02 1 586 65 66 ALA C C 178.200 0.3 1 587 65 66 ALA CA C 52.400 0.3 1 588 65 66 ALA CB C 19.000 0.3 1 589 65 66 ALA N N 119.500 0.3 1 590 66 67 LEU H H 7.650 0.02 1 591 66 67 LEU HA H 4.080 0.02 1 592 66 67 LEU HB2 H 1.350 0.02 2 593 66 67 LEU HB3 H 1.220 0.02 2 594 66 67 LEU HD1 H 0.910 0.02 2 595 66 67 LEU HD2 H 0.750 0.02 2 596 66 67 LEU HG H 1.580 0.02 1 597 66 67 LEU C C 177.300 0.3 1 598 66 67 LEU CA C 55.300 0.3 1 599 66 67 LEU CB C 41.900 0.3 1 600 66 67 LEU CD1 C 24.800 0.3 2 601 66 67 LEU CD2 C 23.200 0.3 2 602 66 67 LEU CG C 26.900 0.3 1 603 66 67 LEU N N 120.000 0.3 1 604 67 68 GLU H H 8.150 0.02 1 605 67 68 GLU HA H 4.050 0.02 1 606 67 68 GLU HG2 H 2.090 0.02 2 607 67 68 GLU HG3 H 2.190 0.02 2 608 67 68 GLU CA C 56.700 0.3 1 609 67 68 GLU CB C 30.200 0.3 1 610 67 68 GLU CG C 36.200 0.3 1 611 67 68 GLU N N 121.100 0.3 1 stop_ save_