data_7247 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a single chain diiron protein model ; _BMRB_accession_number 7247 _BMRB_flat_file_name bmr7247.str _Entry_type original _Submission_date 2006-08-01 _Accession_date 2006-08-01 _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 Liu Weixia . . 2 Calhoun Jennifer R. . 3 Wand A. Joshua . 4 DeGrado William F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 643 "13C chemical shifts" 531 "15N chemical shifts" 129 "coupling constants" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-13 original author . stop_ _Original_release_date 2008-08-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of a Designed Metalloprotein and Complementary Molecular Dynamics Refinement' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18275812 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calhoun Jennifer R. . 2 Liu Weixia . . 3 Spiegel Katrin . . 4 'Dal Peraro' Matteo . . 5 Klein Michael L. . 6 Valentine Kathleen G. . 7 Wand A. Joshua . 8 DeGrado William F. . stop_ _Journal_abbreviation Structure _Journal_volume 16 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 210 _Page_last 215 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'di-Zn(II) DFsc' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'di-Zn(II) DFsc' $Due_Ferri_single_chain 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight . _System_physical_state folded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component diamagnetic 'ZINC (II) ION, 1' diamagnetic 'ZINC (II) ION, 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Due_Ferri_single_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Four-helix bundle model, DFsc' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MDELRELLKAEQQAIKIYKE VLKKAKEGDEQELARLIQEI VKAEKQAVKVYKEAAEKARN PEKRQVIDKILEDEEKHIEW LKAASKQGNAEQFASLVQQI LQDEQRHVEEIEKKN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLU 4 LEU 5 ARG 6 GLU 7 LEU 8 LEU 9 LYS 10 ALA 11 GLU 12 GLN 13 GLN 14 ALA 15 ILE 16 LYS 17 ILE 18 TYR 19 LYS 20 GLU 21 VAL 22 LEU 23 LYS 24 LYS 25 ALA 26 LYS 27 GLU 28 GLY 29 ASP 30 GLU 31 GLN 32 GLU 33 LEU 34 ALA 35 ARG 36 LEU 37 ILE 38 GLN 39 GLU 40 ILE 41 VAL 42 LYS 43 ALA 44 GLU 45 LYS 46 GLN 47 ALA 48 VAL 49 LYS 50 VAL 51 TYR 52 LYS 53 GLU 54 ALA 55 ALA 56 GLU 57 LYS 58 ALA 59 ARG 60 ASN 61 PRO 62 GLU 63 LYS 64 ARG 65 GLN 66 VAL 67 ILE 68 ASP 69 LYS 70 ILE 71 LEU 72 GLU 73 ASP 74 GLU 75 GLU 76 LYS 77 HIS 78 ILE 79 GLU 80 TRP 81 LEU 82 LYS 83 ALA 84 ALA 85 SER 86 LYS 87 GLN 88 GLY 89 ASN 90 ALA 91 GLU 92 GLN 93 PHE 94 ALA 95 SER 96 LEU 97 VAL 98 GLN 99 GLN 100 ILE 101 LEU 102 GLN 103 ASP 104 GLU 105 GLN 106 ARG 107 HIS 108 VAL 109 GLU 110 GLU 111 ILE 112 GLU 113 LYS 114 LYS 115 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2HZ8 "QmMM STRUCTURE REFINED FROM NMR-Structure Of A Single Chain Diiron Protein" 100.00 115 100.00 100.00 1.45e-69 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 23 15:52:56 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Due_Ferri_single_chain . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_line _Vector_type _Vector_name _Vendor_name $Due_Ferri_single_chain 'recombinant technology' 'E. Coli' . . . BL21(DE3) plasmid PET-24A Novagen stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DFsc _Saveframe_category sample _Sample_type solution _Details 'Deuterated Sodium acetate was used as a buffer. Zn(II) Acetate added as the cofactor: 2.5:1, metal:protein.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Due_Ferri_single_chain 2 mM '[U-13C; U-15N]' $ZN 2.5 mM . 'Sodium acetat' 50 mM . NaCl 10 mM . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version linux9 loop_ _Vendor _Address _Electronic_address NIH 'National Institutes of Health, Laboratory of Chemical Physics, NIDDK, Building 5 B2-31, 5 Center Drive MSC 0505, Bethesda MD, 20892-0505 U.S.A' delaglio@spite.niddk.nih.gov stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address UCSF ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco ; sparky@cgl.ucsf.edu stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 750 _Details 'temperature: 298K' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $DFsc save_ save_HNCBCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCBCA _Sample_label $DFsc save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $DFsc save_ save_C(CO)_NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)_NH _Sample_label $DFsc save_ save_HC(CO)_NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)_NH _Sample_label $DFsc save_ save_1H13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_HSQC _Sample_label $DFsc save_ save_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $DFsc save_ save_HCCHTOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label $DFsc save_ save_MECCTOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name MECCTOCSY _Sample_label $DFsc save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $DFsc save_ save_NOESYNHSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name NOESYNHSQC _Sample_label $DFsc save_ save_NOESYCHSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name NOESYCHSQC _Sample_label $DFsc save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCBCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCBCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_C(CO)_NH _Saveframe_category NMR_applied_experiment _Experiment_name 'C(CO) NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HC(CO)_NH _Saveframe_category NMR_applied_experiment _Experiment_name 'HC(CO) NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCHTOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_MECCTOCSY _Saveframe_category NMR_applied_experiment _Experiment_name MECCTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESYNHSQC _Saveframe_category NMR_applied_experiment _Experiment_name NOESYNHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESYCHSQC _Saveframe_category NMR_applied_experiment _Experiment_name NOESYCHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label 1H15N_HSQC HNCBCA CBCACONH C(CO)_NH HC(CO)_NH 1H13C_HSQC HNCO stop_ loop_ _Sample_label $DFsc stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'di-Zn(II) DFsc' _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 1 MET HE H 2.116 0.02 1 2 1 1 MET CE C 17.049 0.1 1 3 2 2 ASP H H 7.992 0.02 1 4 2 2 ASP HA H 4.735 0.02 1 5 2 2 ASP HB2 H 2.828 0.02 1 6 2 2 ASP HB3 H 2.671 0.02 1 7 2 2 ASP C C 176.23 0.1 1 8 2 2 ASP CA C 54.745 0.1 1 9 2 2 ASP CB C 40.878 0.1 1 10 2 2 ASP N N 118.212 0.1 1 11 3 3 GLU H H 8.794 0.02 1 12 3 3 GLU HA H 4.15 0.02 1 13 3 3 GLU HB2 H 2.063 0.02 2 14 3 3 GLU HG2 H 2.302 0.02 2 15 3 3 GLU C C 177.554 0.1 1 16 3 3 GLU CA C 58.738 0.1 1 17 3 3 GLU CB C 29.753 0.1 1 18 3 3 GLU CG C 36.539 0.1 1 19 3 3 GLU N N 122.392 0.1 1 20 4 4 LEU H H 8.388 0.02 1 21 4 4 LEU HA H 4.25 0.02 1 22 4 4 LEU HB2 H 1.803 0.02 1 23 4 4 LEU HB3 H 1.701 0.02 1 24 4 4 LEU HG H 1.698 0.02 1 25 4 4 LEU HD1 H 0.954 0.02 1 26 4 4 LEU HD2 H 0.921 0.02 1 27 4 4 LEU C C 178.396 0.1 1 28 4 4 LEU CA C 56.559 0.1 1 29 4 4 LEU CB C 41.018 0.1 1 30 4 4 LEU CG C 27.133 0.1 1 31 4 4 LEU CD1 C 25.252 0.1 1 32 4 4 LEU CD2 C 23.775 0.1 1 33 4 4 LEU N N 119.63 0.1 1 34 5 5 ARG H H 7.784 0.02 1 35 5 5 ARG HA H 3.954 0.02 1 36 5 5 ARG HB2 H 1.942 0.02 2 37 5 5 ARG HG2 H 1.702 0.02 2 38 5 5 ARG HD2 H 3.253 0.02 2 39 5 5 ARG C C 178.678 0.1 1 40 5 5 ARG CA C 59.352 0.1 1 41 5 5 ARG CB C 29.721 0.1 1 42 5 5 ARG CG C 27.273 0.1 1 43 5 5 ARG CD C 43.14 0.1 1 44 5 5 ARG N N 118.361 0.1 1 45 6 6 GLU H H 8.303 0.02 1 46 6 6 GLU HA H 4.02 0.02 1 47 6 6 GLU HB2 H 2.029 0.02 2 48 6 6 GLU HG2 H 2.319 0.02 2 49 6 6 GLU C C 179.186 0.1 1 50 6 6 GLU CA C 59.004 0.1 1 51 6 6 GLU CB C 29.153 0.1 1 52 6 6 GLU CG C 35.937 0.1 1 53 6 6 GLU N N 117.988 0.1 1 54 7 7 LEU H H 7.593 0.02 1 55 7 7 LEU HA H 3.802 0.02 1 56 7 7 LEU HB2 H 1.896 0.02 1 57 7 7 LEU HB3 H 1.484 0.02 1 58 7 7 LEU HG H 1.639 0.02 1 59 7 7 LEU HD1 H 0.757 0.02 1 60 7 7 LEU HD2 H 0.015 0.02 1 61 7 7 LEU C C 178.512 0.1 1 62 7 7 LEU CA C 57.77 0.1 1 63 7 7 LEU CB C 40.121 0.1 1 64 7 7 LEU CG C 25.679 0.1 1 65 7 7 LEU CD1 C 25.237 0.1 1 66 7 7 LEU CD2 C 21.687 0.1 1 67 7 7 LEU N N 119.832 0.1 1 68 8 8 LEU H H 7.84 0.02 1 69 8 8 LEU HA H 3.95 0.02 1 70 8 8 LEU HB2 H 1.762 0.02 1 71 8 8 LEU HB3 H 1.671 0.02 1 72 8 8 LEU HG H 1.691 0.02 1 73 8 8 LEU HD1 H 0.989 0.02 1 74 8 8 LEU HD2 H 0.98 0.02 1 75 8 8 LEU C C 179.369 0.1 1 76 8 8 LEU CA C 58.193 0.1 1 77 8 8 LEU CB C 41.742 0.1 1 78 8 8 LEU CG C 27.177 0.1 1 79 8 8 LEU CD1 C 25.027 0.1 1 80 8 8 LEU CD2 C 24.876 0.1 1 81 8 8 LEU N N 118.195 0.1 1 82 9 9 LYS H H 8.112 0.02 1 83 9 9 LYS HA H 4.04 0.02 1 84 9 9 LYS HB2 H 1.886 0.02 2 85 9 9 LYS HG2 H 1.431 0.02 2 86 9 9 LYS HD2 H 1.671 0.02 2 87 9 9 LYS HE2 H 2.95 0.02 2 88 9 9 LYS C C 179.073 0.1 1 89 9 9 LYS CA C 59.51 0.1 1 90 9 9 LYS CB C 32.338 0.1 1 91 9 9 LYS CG C 25.143 0.1 1 92 9 9 LYS CD C 29.335 0.1 1 93 9 9 LYS CE C 41.854 0.1 1 94 9 9 LYS N N 118.186 0.1 1 95 10 10 ALA H H 7.622 0.02 1 96 10 10 ALA HA H 4.236 0.02 1 97 10 10 ALA HB H 1.551 0.02 1 98 10 10 ALA C C 181.547 0.1 1 99 10 10 ALA CA C 55.067 0.1 1 100 10 10 ALA CB C 17.832 0.1 1 101 10 10 ALA N N 121.338 0.1 1 102 11 11 GLU H H 8.158 0.02 1 103 11 11 GLU HA H 4.583 0.02 1 104 11 11 GLU HB2 H 2.288 0.02 1 105 11 11 GLU HB3 H 2.104 0.02 1 106 11 11 GLU HG2 H 3.093 0.02 1 107 11 11 GLU HG3 H 2.328 0.02 1 108 11 11 GLU C C 179.02 0.1 1 109 11 11 GLU CA C 58.415 0.1 1 110 11 11 GLU CB C 29.534 0.1 1 111 11 11 GLU CG C 31.781 0.1 1 112 11 11 GLU N N 117.372 0.1 1 113 12 12 GLN H H 8.755 0.02 1 114 12 12 GLN HA H 4.05 0.02 1 115 12 12 GLN HB2 H 2.272 0.02 1 116 12 12 GLN HB3 H 2.092 0.02 1 117 12 12 GLN HG2 H 2.631 0.02 2 118 12 12 GLN HG3 H 2.475 0.02 2 119 12 12 GLN HE21 H 7.265 0.02 2 120 12 12 GLN HE22 H 6.811 0.02 2 121 12 12 GLN C C 179.627 0.1 1 122 12 12 GLN CA C 58.959 0.1 1 123 12 12 GLN CB C 27.962 0.1 1 124 12 12 GLN CG C 33.731 0.1 1 125 12 12 GLN N N 116.517 0.1 1 126 12 12 GLN NE2 N 109.952 0.1 1 127 13 13 GLN H H 8.307 0.02 1 128 13 13 GLN HA H 4.164 0.02 1 129 13 13 GLN HB2 H 2.253 0.02 2 130 13 13 GLN HG2 H 2.471 0.02 2 131 13 13 GLN HE21 H 7.502 0.02 1 132 13 13 GLN HE22 H 6.965 0.02 1 133 13 13 GLN C C 177.74 0.1 1 134 13 13 GLN CA C 58.733 0.1 1 135 13 13 GLN CB C 28.203 0.1 1 136 13 13 GLN CG C 33.807 0.1 1 137 13 13 GLN N N 119.672 0.1 1 138 13 13 GLN NE2 N 111.07 0.1 1 139 14 14 ALA H H 7.545 0.02 1 140 14 14 ALA HA H 3.914 0.02 1 141 14 14 ALA HB H 1.565 0.02 1 142 14 14 ALA C C 178.289 0.1 1 143 14 14 ALA CA C 55.636 0.1 1 144 14 14 ALA CB C 16.53 0.1 1 145 14 14 ALA N N 121.399 0.1 1 146 15 15 ILE H H 8.766 0.02 1 147 15 15 ILE HA H 3.595 0.02 1 148 15 15 ILE HB H 1.897 0.02 1 149 15 15 ILE HG2 H 0.949 0.02 1 150 15 15 ILE HD1 H 0.818 0.02 1 151 15 15 ILE C C 176.862 0.1 1 152 15 15 ILE CA C 66.72 0.1 1 153 15 15 ILE CB C 38.788 0.1 1 154 15 15 ILE CG1 C 31.8 0.1 1 155 15 15 ILE CG2 C 17.009 0.1 1 156 15 15 ILE CD1 C 13.632 0.1 1 157 15 15 ILE N N 117.665 0.1 1 158 16 16 LYS H H 7.94 0.02 1 159 16 16 LYS HA H 3.953 0.02 1 160 16 16 LYS HB2 H 1.977 0.02 2 161 16 16 LYS HG2 H 1.577 0.02 1 162 16 16 LYS HG3 H 1.393 0.02 1 163 16 16 LYS HD2 H 1.692 0.02 2 164 16 16 LYS HE2 H 2.943 0.02 2 165 16 16 LYS C C 179.557 0.1 1 166 16 16 LYS CA C 60.032 0.1 1 167 16 16 LYS CB C 32.742 0.1 1 168 16 16 LYS CG C 24.916 0.1 1 169 16 16 LYS CD C 29.614 0.1 1 170 16 16 LYS CE C 42.027 0.1 1 171 16 16 LYS N N 117.806 0.1 1 172 17 17 ILE H H 7.704 0.02 1 173 17 17 ILE HA H 4.006 0.02 1 174 17 17 ILE HB H 1.75 0.02 1 175 17 17 ILE HG12 H 1.662 0.02 1 176 17 17 ILE HG13 H 1.174 0.02 1 177 17 17 ILE HG2 H 0.844 0.02 1 178 17 17 ILE HD1 H 0.807 0.02 1 179 17 17 ILE C C 178.428 0.1 1 180 17 17 ILE CA C 63.908 0.1 1 181 17 17 ILE CB C 37.641 0.1 1 182 17 17 ILE CG1 C 28.734 0.1 1 183 17 17 ILE CG2 C 19.033 0.1 1 184 17 17 ILE CD1 C 13.717 0.1 1 185 17 17 ILE N N 119.105 0.1 1 186 18 18 TYR H H 8.894 0.02 1 187 18 18 TYR HA H 4.198 0.02 1 188 18 18 TYR HB2 H 3.081 0.02 1 189 18 18 TYR HB3 H 2.818 0.02 1 190 18 18 TYR HD1 H 6.925 0.02 1 191 18 18 TYR HD2 H 6.925 0.02 1 192 18 18 TYR HE1 H 6.686 0.02 2 193 18 18 TYR HE2 H 6.686 0.02 2 194 18 18 TYR C C 178.864 0.1 1 195 18 18 TYR CA C 63.558 0.1 1 196 18 18 TYR CB C 38.16 0.1 1 197 18 18 TYR CD1 C 131.722 0.1 1 198 18 18 TYR CD2 C 131.722 0.1 1 199 18 18 TYR CE1 C 118.301 0.1 1 200 18 18 TYR CE2 C 118.301 0.1 1 201 18 18 TYR N N 121.194 0.1 1 202 19 19 LYS H H 8.532 0.02 1 203 19 19 LYS HA H 3.935 0.02 1 204 19 19 LYS HB2 H 2 0.02 1 205 19 19 LYS HB3 H 1.851 0.02 1 206 19 19 LYS HG3 H 1.393 0.02 2 207 19 19 LYS HD2 H 1.684 0.02 2 208 19 19 LYS HE2 H 2.588 0.02 2 209 19 19 LYS C C 179.831 0.1 1 210 19 19 LYS CA C 60.81 0.1 1 211 19 19 LYS CB C 32.543 0.1 1 212 19 19 LYS CG C 27.167 0.1 1 213 19 19 LYS CD C 29.779 0.1 1 214 19 19 LYS CE C 41.538 0.1 1 215 19 19 LYS N N 116.868 0.1 1 216 20 20 GLU H H 7.715 0.02 1 217 20 20 GLU HA H 4.164 0.02 1 218 20 20 GLU HB2 H 2.294 0.02 2 219 20 20 GLU HG2 H 2.429 0.02 2 220 20 20 GLU C C 179.211 0.1 1 221 20 20 GLU CA C 59.177 0.1 1 222 20 20 GLU CB C 29.507 0.1 1 223 20 20 GLU CG C 35.816 0.1 1 224 20 20 GLU N N 120.71 0.1 1 225 21 21 VAL H H 8.753 0.02 1 226 21 21 VAL HA H 3.638 0.02 1 227 21 21 VAL HB H 2.465 0.02 1 228 21 21 VAL HG1 H 1.134 0.02 1 229 21 21 VAL HG2 H 1.176 0.02 1 230 21 21 VAL C C 177.569 0.1 1 231 21 21 VAL CA C 66.559 0.1 1 232 21 21 VAL CB C 31.3 0.1 1 233 21 21 VAL CG1 C 22.659 0.1 1 234 21 21 VAL CG2 C 24.772 0.1 1 235 21 21 VAL N N 120.335 0.1 1 236 22 22 LEU H H 8.258 0.02 1 237 22 22 LEU HA H 4.024 0.02 1 238 22 22 LEU HB2 H 1.815 0.02 1 239 22 22 LEU HB3 H 1.749 0.02 1 240 22 22 LEU HG H 1.778 0.02 1 241 22 22 LEU HD1 H 0.897 0.02 1 242 22 22 LEU HD2 H 0.881 0.02 1 243 22 22 LEU C C 178.891 0.1 1 244 22 22 LEU CA C 57.982 0.1 1 245 22 22 LEU CB C 41.712 0.1 1 246 22 22 LEU CG C 26.748 0.1 1 247 22 22 LEU CD1 C 25.046 0.1 1 248 22 22 LEU CD2 C 24.368 0.1 1 249 22 22 LEU N N 119.844 0.1 1 250 23 23 LYS H H 7.379 0.02 1 251 23 23 LYS HA H 4.082 0.02 1 252 23 23 LYS HB2 H 1.984 0.02 2 253 23 23 LYS HG2 H 1.594 0.02 1 254 23 23 LYS HG3 H 1.426 0.02 1 255 23 23 LYS HD2 H 1.739 0.02 2 256 23 23 LYS HE2 H 3.007 0.02 2 257 23 23 LYS C C 179.016 0.1 1 258 23 23 LYS CA C 59.244 0.1 1 259 23 23 LYS CB C 32.648 0.1 1 260 23 23 LYS CG C 24.948 0.1 1 261 23 23 LYS CD C 29.497 0.1 1 262 23 23 LYS CE C 42.021 0.1 1 263 23 23 LYS N N 117.685 0.1 1 264 24 24 LYS H H 7.968 0.02 1 265 24 24 LYS HA H 4.222 0.02 1 266 24 24 LYS HB2 H 1.898 0.02 2 267 24 24 LYS HG2 H 1.582 0.02 2 268 24 24 LYS HD2 H 1.737 0.02 2 269 24 24 LYS HE2 H 2.974 0.02 2 270 24 24 LYS C C 178.867 0.1 1 271 24 24 LYS CA C 57.594 0.1 1 272 24 24 LYS CB C 32.376 0.1 1 273 24 24 LYS CG C 25.425 0.1 1 274 24 24 LYS CD C 28.7 0.1 1 275 24 24 LYS CE C 42.179 0.1 1 276 24 24 LYS N N 117.705 0.1 1 277 25 25 ALA H H 8.73 0.02 1 278 25 25 ALA HA H 4.125 0.02 1 279 25 25 ALA HB H 1.573 0.02 1 280 25 25 ALA C C 179.497 0.1 1 281 25 25 ALA CA C 54.873 0.1 1 282 25 25 ALA CB C 17.886 0.1 1 283 25 25 ALA N N 122.634 0.1 1 284 26 26 LYS H H 7.91 0.02 1 285 26 26 LYS HA H 4.165 0.02 1 286 26 26 LYS HB2 H 1.943 0.02 2 287 26 26 LYS HG2 H 1.487 0.02 2 288 26 26 LYS HD2 H 1.728 0.02 2 289 26 26 LYS HE2 H 2.98 0.02 2 290 26 26 LYS C C 177.867 0.1 1 291 26 26 LYS CA C 57.204 0.1 1 292 26 26 LYS CB C 32.704 0.1 1 293 26 26 LYS CG C 24.813 0.1 1 294 26 26 LYS CD C 28.988 0.1 1 295 26 26 LYS CE C 42.102 0.1 1 296 26 26 LYS N N 117.184 0.1 1 297 27 27 GLU H H 7.794 0.02 1 298 27 27 GLU HA H 4.276 0.02 1 299 27 27 GLU HB2 H 2.149 0.02 2 300 27 27 GLU HG2 H 2.462 0.02 1 301 27 27 GLU HG3 H 2.327 0.02 1 302 27 27 GLU C C 177.476 0.1 1 303 27 27 GLU CA C 56.98 0.1 1 304 27 27 GLU CB C 30.215 0.1 1 305 27 27 GLU CG C 36.109 0.1 1 306 27 27 GLU N N 117.585 0.1 1 307 28 28 GLY H H 7.897 0.02 1 308 28 28 GLY HA2 H 4.01 0.02 1 309 28 28 GLY HA3 H 3.903 0.02 1 310 28 28 GLY C C 173.936 0.1 1 311 28 28 GLY CA C 45.936 0.1 1 312 28 28 GLY N N 107.57 0.1 1 313 29 29 ASP H H 7.996 0.02 1 314 29 29 ASP HA H 4.796 0.02 1 315 29 29 ASP HB2 H 2.941 0.02 1 316 29 29 ASP HB3 H 2.652 0.02 1 317 29 29 ASP C C 176.243 0.1 1 318 29 29 ASP CA C 52.934 0.1 1 319 29 29 ASP CB C 40.845 0.1 1 320 29 29 ASP N N 120.057 0.1 1 321 30 30 GLU H H 8.683 0.02 1 322 30 30 GLU HA H 4.015 0.02 1 323 30 30 GLU HB2 H 2.103 0.02 2 324 30 30 GLU HG2 H 2.374 0.02 2 325 30 30 GLU C C 178.669 0.1 1 326 30 30 GLU CA C 59.294 0.1 1 327 30 30 GLU CB C 29.425 0.1 1 328 30 30 GLU CG C 36.129 0.1 1 329 30 30 GLU N N 123.59 0.1 1 330 31 31 GLN H H 8.473 0.02 1 331 31 31 GLN HA H 4.188 0.02 1 332 31 31 GLN HB2 H 2.174 0.02 2 333 31 31 GLN HG2 H 2.449 0.02 2 334 31 31 GLN HE21 H 7.454 0.02 2 335 31 31 GLN HE22 H 6.723 0.02 2 336 31 31 GLN C C 178.332 0.1 1 337 31 31 GLN CA C 58.535 0.1 1 338 31 31 GLN CB C 28.402 0.1 1 339 31 31 GLN CG C 34.272 0.1 1 340 31 31 GLN N N 119.874 0.1 1 341 31 31 GLN NE2 N 110.928 0.1 1 342 32 32 GLU H H 8.036 0.02 1 343 32 32 GLU HA H 4.332 0.02 1 344 32 32 GLU HB2 H 1.997 0.02 2 345 32 32 GLU HG2 H 2.305 0.02 2 346 32 32 GLU C C 178.309 0.1 1 347 32 32 GLU CA C 57.627 0.1 1 348 32 32 GLU CB C 29.583 0.1 1 349 32 32 GLU CG C 35.782 0.1 1 350 32 32 GLU N N 120.638 0.1 1 351 33 33 LEU H H 8.011 0.02 1 352 33 33 LEU HA H 3.89 0.02 1 353 33 33 LEU HB2 H 1.561 0.02 2 354 33 33 LEU HG H 1.538 0.02 1 355 33 33 LEU HD1 H 0.711 0.02 1 356 33 33 LEU HD2 H 0.557 0.02 1 357 33 33 LEU C C 177.832 0.1 1 358 33 33 LEU CA C 58.422 0.1 1 359 33 33 LEU CB C 41.477 0.1 1 360 33 33 LEU CG C 26.879 0.1 1 361 33 33 LEU CD1 C 24.391 0.1 1 362 33 33 LEU CD2 C 24.455 0.1 1 363 33 33 LEU N N 120.096 0.1 1 364 34 34 ALA H H 7.936 0.02 1 365 34 34 ALA HA H 3.976 0.02 1 366 34 34 ALA HB H 1.486 0.02 1 367 34 34 ALA C C 180.689 0.1 1 368 34 34 ALA CA C 55.456 0.1 1 369 34 34 ALA CB C 17.727 0.1 1 370 34 34 ALA N N 118.992 0.1 1 371 35 35 ARG H H 7.571 0.02 1 372 35 35 ARG HA H 4.095 0.02 1 373 35 35 ARG HB2 H 1.969 0.02 2 374 35 35 ARG HG2 H 1.748 0.02 1 375 35 35 ARG HG3 H 1.595 0.02 1 376 35 35 ARG HD2 H 3.298 0.02 1 377 35 35 ARG HD3 H 3.187 0.02 1 378 35 35 ARG C C 179.277 0.1 1 379 35 35 ARG CA C 59.072 0.1 1 380 35 35 ARG CB C 30.149 0.1 1 381 35 35 ARG CG C 27.6 0.1 1 382 35 35 ARG CD C 43.144 0.1 1 383 35 35 ARG N N 118.343 0.1 1 384 36 36 LEU H H 8.167 0.02 1 385 36 36 LEU HA H 4.071 0.02 1 386 36 36 LEU HB2 H 1.999 0.02 1 387 36 36 LEU HB3 H 1.429 0.02 1 388 36 36 LEU HG H 1.859 0.02 1 389 36 36 LEU HD1 H 0.853 0.02 1 390 36 36 LEU HD2 H 0.894 0.02 1 391 36 36 LEU C C 179.422 0.1 1 392 36 36 LEU CA C 57.635 0.1 1 393 36 36 LEU CB C 42.177 0.1 1 394 36 36 LEU CG C 26.99 0.1 1 395 36 36 LEU CD1 C 25.873 0.1 1 396 36 36 LEU CD2 C 22.825 0.1 1 397 36 36 LEU N N 120.444 0.1 1 398 37 37 ILE H H 8.53 0.02 1 399 37 37 ILE HA H 3.717 0.02 1 400 37 37 ILE HB H 1.916 0.02 1 401 37 37 ILE HG12 H 1.615 0.02 1 402 37 37 ILE HG13 H 0.957 0.02 1 403 37 37 ILE HG2 H 0.917 0.02 1 404 37 37 ILE HD1 H 0.523 0.02 1 405 37 37 ILE C C 177.746 0.1 1 406 37 37 ILE CA C 65.478 0.1 1 407 37 37 ILE CB C 37.36 0.1 1 408 37 37 ILE CG1 C 30.427 0.1 1 409 37 37 ILE CG2 C 17.642 0.1 1 410 37 37 ILE CD1 C 12.911 0.1 1 411 37 37 ILE N N 119.213 0.1 1 412 38 38 GLN H H 7.518 0.02 1 413 38 38 GLN HA H 4.045 0.02 1 414 38 38 GLN HB2 H 2.305 0.02 1 415 38 38 GLN HB3 H 2.177 0.02 1 416 38 38 GLN HG2 H 2.514 0.02 2 417 38 38 GLN HE21 H 7.556 0.02 2 418 38 38 GLN HE22 H 6.869 0.02 2 419 38 38 GLN C C 179.263 0.1 1 420 38 38 GLN CA C 58.979 0.1 1 421 38 38 GLN CB C 28.051 0.1 1 422 38 38 GLN CG C 33.905 0.1 1 423 38 38 GLN N N 117.202 0.1 1 424 38 38 GLN NE2 N 112.016 0.1 1 425 39 39 GLU H H 7.668 0.02 1 426 39 39 GLU HA H 4.105 0.02 1 427 39 39 GLU HB2 H 2.217 0.02 2 428 39 39 GLU HG2 H 2.394 0.02 2 429 39 39 GLU C C 179.59 0.1 1 430 39 39 GLU CA C 59.023 0.1 1 431 39 39 GLU CB C 29.182 0.1 1 432 39 39 GLU CG C 35.648 0.1 1 433 39 39 GLU N N 118.937 0.1 1 434 40 40 ILE H H 8.355 0.02 1 435 40 40 ILE HA H 3.718 0.02 1 436 40 40 ILE HB H 1.977 0.02 1 437 40 40 ILE HG12 H 0.668 0.02 2 438 40 40 ILE HG2 H 0.889 0.02 1 439 40 40 ILE HD1 H 0.809 0.02 1 440 40 40 ILE C C 177.92 0.1 1 441 40 40 ILE CA C 64.397 0.1 1 442 40 40 ILE CB C 37.448 0.1 1 443 40 40 ILE CG1 C 28.716 0.1 1 444 40 40 ILE CG2 C 21.089 0.1 1 445 40 40 ILE CD1 C 14.716 0.1 1 446 40 40 ILE N N 121.459 0.1 1 447 41 41 VAL H H 8.516 0.02 1 448 41 41 VAL HA H 3.447 0.02 1 449 41 41 VAL HB H 2.195 0.02 1 450 41 41 VAL HG1 H 0.997 0.02 1 451 41 41 VAL HG2 H 1.141 0.02 1 452 41 41 VAL C C 178.02 0.1 1 453 41 41 VAL CA C 67.951 0.1 1 454 41 41 VAL CB C 31.52 0.1 1 455 41 41 VAL CG1 C 21.681 0.1 1 456 41 41 VAL CG2 C 24.16 0.1 1 457 41 41 VAL N N 121.398 0.1 1 458 42 42 LYS H H 7.583 0.02 1 459 42 42 LYS HA H 3.942 0.02 1 460 42 42 LYS HB2 H 1.958 0.02 2 461 42 42 LYS HG2 H 1.677 0.02 1 462 42 42 LYS HG3 H 1.438 0.02 1 463 42 42 LYS HD2 H 1.704 0.02 2 464 42 42 LYS HE2 H 2.931 0.02 2 465 42 42 LYS C C 179.247 0.1 1 466 42 42 LYS CA C 60.419 0.1 1 467 42 42 LYS CB C 32.421 0.1 1 468 42 42 LYS CG C 25.415 0.1 1 469 42 42 LYS CD C 29.668 0.1 1 470 42 42 LYS CE C 41.974 0.1 1 471 42 42 LYS N N 118.192 0.1 1 472 43 43 ALA H H 7.798 0.02 1 473 43 43 ALA HA H 4.244 0.02 1 474 43 43 ALA HB H 1.545 0.02 1 475 43 43 ALA C C 181.707 0.1 1 476 43 43 ALA CA C 55.121 0.1 1 477 43 43 ALA CB C 17.777 0.1 1 478 43 43 ALA N N 122.591 0.1 1 479 44 44 GLU H H 8.805 0.02 1 480 44 44 GLU HA H 4.712 0.02 1 481 44 44 GLU HB2 H 2.306 0.02 1 482 44 44 GLU HB3 H 2.077 0.02 1 483 44 44 GLU HG2 H 2.576 0.02 1 484 44 44 GLU HG3 H 2.362 0.02 1 485 44 44 GLU C C 179.01 0.1 1 486 44 44 GLU CA C 58.769 0.1 1 487 44 44 GLU CB C 29.678 0.1 1 488 44 44 GLU CG C 32.251 0.1 1 489 44 44 GLU N N 120.639 0.1 1 490 45 45 LYS H H 8.827 0.02 1 491 45 45 LYS HA H 3.919 0.02 1 492 45 45 LYS HB2 H 2.028 0.02 1 493 45 45 LYS HB3 H 2.406 0.02 1 494 45 45 LYS HG3 H 1.448 0.02 2 495 45 45 LYS HD2 H 1.833 0.02 1 496 45 45 LYS HD3 H 1.673 0.02 1 497 45 45 LYS C C 180.225 0.1 1 498 45 45 LYS CA C 60.342 0.1 1 499 45 45 LYS CB C 32.258 0.1 1 500 45 45 LYS CG C 26.862 0.1 1 501 45 45 LYS CD C 29.729 0.1 1 502 45 45 LYS CE C 41.758 0.1 1 503 45 45 LYS N N 119.127 0.1 1 504 46 46 GLN H H 8.001 0.02 1 505 46 46 GLN HA H 4.217 0.02 1 506 46 46 GLN HB2 H 2.28 0.02 1 507 46 46 GLN HB3 H 2.221 0.02 1 508 46 46 GLN HG2 H 2.612 0.02 1 509 46 46 GLN HG3 H 2.386 0.02 1 510 46 46 GLN HE21 H 7.33 0.02 1 511 46 46 GLN HE22 H 6.907 0.02 1 512 46 46 GLN C C 177.491 0.1 1 513 46 46 GLN CA C 58.407 0.1 1 514 46 46 GLN CB C 27.426 0.1 1 515 46 46 GLN CG C 33.201 0.1 1 516 46 46 GLN N N 120.786 0.1 1 517 46 46 GLN NE2 N 110.9 0.1 1 518 47 47 ALA H H 7.826 0.02 1 519 47 47 ALA HA H 4.134 0.02 1 520 47 47 ALA HB H 1.63 0.02 1 521 47 47 ALA C C 178.738 0.1 1 522 47 47 ALA CA C 55.587 0.1 1 523 47 47 ALA CB C 16.248 0.1 1 524 47 47 ALA N N 122.406 0.1 1 525 48 48 VAL H H 8.61 0.02 1 526 48 48 VAL HA H 3.474 0.02 1 527 48 48 VAL HB H 2.192 0.02 1 528 48 48 VAL HG1 H 0.947 0.02 1 529 48 48 VAL HG2 H 1.047 0.02 1 530 48 48 VAL C C 176.926 0.1 1 531 48 48 VAL CA C 67.682 0.1 1 532 48 48 VAL CB C 31.711 0.1 1 533 48 48 VAL CG1 C 21.13 0.1 1 534 48 48 VAL CG2 C 24.372 0.1 1 535 48 48 VAL N N 117.912 0.1 1 536 49 49 LYS H H 7.737 0.02 1 537 49 49 LYS HA H 3.95 0.02 1 538 49 49 LYS HB2 H 2.065 0.02 1 539 49 49 LYS HB3 H 1.962 0.02 1 540 49 49 LYS HG2 H 1.567 0.02 1 541 49 49 LYS HG3 H 1.322 0.02 1 542 49 49 LYS HD2 H 1.682 0.02 1 543 49 49 LYS HD3 H 1.558 0.02 1 544 49 49 LYS C C 179.92 0.1 1 545 49 49 LYS CA C 60.322 0.1 1 546 49 49 LYS CB C 32.676 0.1 1 547 49 49 LYS CG C 24.892 0.1 1 548 49 49 LYS CD C 29.622 0.1 1 549 49 49 LYS CE C 42.149 0.1 1 550 49 49 LYS N N 117.909 0.1 1 551 50 50 VAL H H 8.106 0.02 1 552 50 50 VAL HA H 4.084 0.02 1 553 50 50 VAL HB H 2.067 0.02 1 554 50 50 VAL HG1 H 0.98 0.02 1 555 50 50 VAL HG2 H 1.059 0.02 1 556 50 50 VAL C C 179.682 0.1 1 557 50 50 VAL CA C 65.246 0.1 1 558 50 50 VAL CB C 31.201 0.1 1 559 50 50 VAL CG1 C 22.444 0.1 1 560 50 50 VAL CG2 C 20.666 0.1 1 561 50 50 VAL N N 114.318 0.1 1 562 51 51 TYR H H 8.807 0.02 1 563 51 51 TYR HA H 4.15 0.02 1 564 51 51 TYR HB2 H 3.056 0.02 1 565 51 51 TYR HB3 H 2.832 0.02 1 566 51 51 TYR HD1 H 7.244 0.02 1 567 51 51 TYR HD2 H 7.244 0.02 1 568 51 51 TYR HE1 H 6.751 0.02 1 569 51 51 TYR HE2 H 6.751 0.02 1 570 51 51 TYR C C 178.337 0.1 1 571 51 51 TYR CA C 64.444 0.1 1 572 51 51 TYR CB C 38.276 0.1 1 573 51 51 TYR CD1 C 131.998 0.1 1 574 51 51 TYR CD2 C 131.998 0.1 1 575 51 51 TYR CE1 C 119.461 0.1 1 576 51 51 TYR CE2 C 119.461 0.1 1 577 51 51 TYR N N 123.249 0.1 1 578 52 52 LYS H H 8.849 0.02 1 579 52 52 LYS HA H 3.968 0.02 1 580 52 52 LYS HB2 H 2.01 0.02 1 581 52 52 LYS HB3 H 1.888 0.02 1 582 52 52 LYS HG2 H 1.739 0.02 1 583 52 52 LYS HG3 H 1.438 0.02 1 584 52 52 LYS HD2 H 1.681 0.02 2 585 52 52 LYS C C 179.894 0.1 1 586 52 52 LYS CA C 60.525 0.1 1 587 52 52 LYS CB C 32.43 0.1 1 588 52 52 LYS CG C 26.695 0.1 1 589 52 52 LYS CD C 29.727 0.1 1 590 52 52 LYS CE C 41.831 0.1 1 591 52 52 LYS N N 120.548 0.1 1 592 53 53 GLU H H 7.622 0.02 1 593 53 53 GLU HA H 4.077 0.02 1 594 53 53 GLU HB2 H 2.117 0.02 2 595 53 53 GLU HG2 H 2.496 0.02 1 596 53 53 GLU HG3 H 2.265 0.02 1 597 53 53 GLU C C 178.807 0.1 1 598 53 53 GLU CA C 58.867 0.1 1 599 53 53 GLU CB C 29.284 0.1 1 600 53 53 GLU CG C 35.629 0.1 1 601 53 53 GLU N N 118.839 0.1 1 602 54 54 ALA H H 8.102 0.02 1 603 54 54 ALA HA H 4.091 0.02 1 604 54 54 ALA HB H 1.544 0.02 1 605 54 54 ALA C C 180.626 0.1 1 606 54 54 ALA CA C 54.881 0.1 1 607 54 54 ALA CB C 18.568 0.1 1 608 54 54 ALA N N 121.643 0.1 1 609 55 55 ALA H H 8.768 0.02 1 610 55 55 ALA HA H 3.896 0.02 1 611 55 55 ALA HB H 1.542 0.02 1 612 55 55 ALA C C 179.394 0.1 1 613 55 55 ALA CA C 55.445 0.1 1 614 55 55 ALA CB C 17.74 0.1 1 615 55 55 ALA N N 121.602 0.1 1 616 56 56 GLU H H 7.432 0.02 1 617 56 56 GLU HA H 4.075 0.02 1 618 56 56 GLU HB2 H 2.161 0.02 2 619 56 56 GLU HG2 H 2.488 0.02 1 620 56 56 GLU HG3 H 2.339 0.02 1 621 56 56 GLU C C 178.09 0.1 1 622 56 56 GLU CA C 58.133 0.1 1 623 56 56 GLU CB C 29.722 0.1 1 624 56 56 GLU CG C 35.991 0.1 1 625 56 56 GLU N N 114.9 0.1 1 626 57 57 LYS H H 7.347 0.02 1 627 57 57 LYS HA H 4.296 0.02 1 628 57 57 LYS HB2 H 1.982 0.02 1 629 57 57 LYS HB3 H 1.784 0.02 1 630 57 57 LYS HG2 H 1.518 0.02 1 631 57 57 LYS HG3 H 1.577 0.02 1 632 57 57 LYS HD2 H 1.662 0.02 2 633 57 57 LYS HE2 H 2.984 0.02 2 634 57 57 LYS C C 176.566 0.1 1 635 57 57 LYS CA C 56.105 0.1 1 636 57 57 LYS CB C 33.711 0.1 1 637 57 57 LYS CG C 25.281 0.1 1 638 57 57 LYS CD C 29.066 0.1 1 639 57 57 LYS CE C 42.191 0.1 1 640 57 57 LYS N N 115.934 0.1 1 641 58 58 ALA H H 7.462 0.02 1 642 58 58 ALA HA H 4.285 0.02 1 643 58 58 ALA HB H 1.352 0.02 1 644 58 58 ALA C C 177.596 0.1 1 645 58 58 ALA CA C 52.97 0.1 1 646 58 58 ALA CB C 18.201 0.1 1 647 58 58 ALA N N 123.339 0.1 1 648 59 59 ARG H H 8.625 0.02 1 649 59 59 ARG HA H 4.342 0.02 1 650 59 59 ARG HB2 H 2.001 0.02 1 651 59 59 ARG HB3 H 1.81 0.02 1 652 59 59 ARG HG2 H 1.794 0.02 1 653 59 59 ARG HG3 H 1.703 0.02 1 654 59 59 ARG HD2 H 3.252 0.02 2 655 59 59 ARG C C 176.103 0.1 1 656 59 59 ARG CA C 56.286 0.1 1 657 59 59 ARG CB C 31.19 0.1 1 658 59 59 ARG CG C 27.161 0.1 1 659 59 59 ARG CD C 43.08 0.1 1 660 59 59 ARG N N 121.641 0.1 1 661 60 60 ASN H H 7.947 0.02 1 662 60 60 ASN HA H 5.09 0.02 1 663 60 60 ASN HD21 H 7.278 0.02 1 664 60 60 ASN HD22 H 7.901 0.02 1 665 60 60 ASN CA C 50.986 0.1 1 666 60 60 ASN CB C 39.624 0.1 1 667 60 60 ASN N N 118.676 0.1 1 668 60 60 ASN ND2 N 114.031 0.1 1 669 61 61 PRO HA H 4.231 0.02 1 670 61 61 PRO HB2 H 2.406 0.02 1 671 61 61 PRO HB3 H 2.049 0.02 1 672 61 61 PRO HG2 H 2.201 0.02 2 673 61 61 PRO HD2 H 4.064 0.02 1 674 61 61 PRO HD3 H 3.96 0.02 1 675 61 61 PRO C C 178.705 0.1 1 676 61 61 PRO CA C 65.269 0.1 1 677 61 61 PRO CB C 32.227 0.1 1 678 61 61 PRO CG C 27.581 0.1 1 679 61 61 PRO CD C 51.349 0.1 1 680 62 62 GLU H H 8.335 0.02 1 681 62 62 GLU HA H 4.118 0.02 1 682 62 62 GLU HB2 H 2.107 0.02 1 683 62 62 GLU HB3 H 2.069 0.02 1 684 62 62 GLU HG2 H 2.343 0.02 2 685 62 62 GLU C C 179.259 0.1 1 686 62 62 GLU CA C 59.692 0.1 1 687 62 62 GLU CB C 28.833 0.1 1 688 62 62 GLU CG C 36.636 0.1 1 689 62 62 GLU N N 118.529 0.1 1 690 63 63 LYS H H 7.796 0.02 1 691 63 63 LYS HA H 4.152 0.02 1 692 63 63 LYS HB2 H 1.954 0.02 2 693 63 63 LYS HG2 H 1.539 0.02 2 694 63 63 LYS HD2 H 1.777 0.02 2 695 63 63 LYS HE2 H 2.955 0.02 2 696 63 63 LYS C C 178.475 0.1 1 697 63 63 LYS CA C 58.02 0.1 1 698 63 63 LYS CB C 32.31 0.1 1 699 63 63 LYS CG C 25.352 0.1 1 700 63 63 LYS CD C 28.859 0.1 1 701 63 63 LYS CE C 42.106 0.1 1 702 63 63 LYS N N 119.422 0.1 1 703 64 64 ARG H H 8.163 0.02 1 704 64 64 ARG HA H 3.763 0.02 1 705 64 64 ARG HB2 H 1.943 0.02 1 706 64 64 ARG HB3 H 1.801 0.02 1 707 64 64 ARG HG2 H 1.788 0.02 1 708 64 64 ARG HG3 H 1.636 0.02 1 709 64 64 ARG HD2 H 3.26 0.02 2 710 64 64 ARG C C 177.241 0.1 1 711 64 64 ARG CA C 59.427 0.1 1 712 64 64 ARG CB C 29.721 0.1 1 713 64 64 ARG CG C 27.533 0.1 1 714 64 64 ARG CD C 43.038 0.1 1 715 64 64 ARG N N 118.676 0.1 1 716 65 65 GLN H H 7.893 0.02 1 717 65 65 GLN HA H 4.147 0.02 1 718 65 65 GLN HB2 H 2.189 0.02 2 719 65 65 GLN HG2 H 2.552 0.02 1 720 65 65 GLN HG3 H 2.431 0.02 1 721 65 65 GLN HE21 H 7.213 0.02 1 722 65 65 GLN HE22 H 6.776 0.02 1 723 65 65 GLN C C 178.499 0.1 1 724 65 65 GLN CA C 59.109 0.1 1 725 65 65 GLN CB C 28.391 0.1 1 726 65 65 GLN CG C 34.238 0.1 1 727 65 65 GLN N N 116.416 0.1 1 728 65 65 GLN NE2 N 110.979 0.1 1 729 66 66 VAL H H 7.306 0.02 1 730 66 66 VAL HA H 3.673 0.02 1 731 66 66 VAL HB H 2.232 0.02 1 732 66 66 VAL HG1 H 0.965 0.02 1 733 66 66 VAL HG2 H 1.147 0.02 1 734 66 66 VAL C C 177.781 0.1 1 735 66 66 VAL CA C 66.174 0.1 1 736 66 66 VAL CB C 32.162 0.1 1 737 66 66 VAL CG1 C 20.989 0.1 1 738 66 66 VAL CG2 C 22.876 0.1 1 739 66 66 VAL N N 119.653 0.1 1 740 67 67 ILE H H 7.771 0.02 1 741 67 67 ILE HA H 3.539 0.02 1 742 67 67 ILE HB H 1.915 0.02 1 743 67 67 ILE HG12 H 1.75 0.02 1 744 67 67 ILE HG13 H 1.137 0.02 1 745 67 67 ILE HG2 H 1.122 0.02 1 746 67 67 ILE HD1 H 0.762 0.02 1 747 67 67 ILE C C 177.053 0.1 1 748 67 67 ILE CA C 65.199 0.1 1 749 67 67 ILE CB C 37.984 0.1 1 750 67 67 ILE CG1 C 29.617 0.1 1 751 67 67 ILE CG2 C 18.87 0.1 1 752 67 67 ILE CD1 C 13.355 0.1 1 753 67 67 ILE N N 119.838 0.1 1 754 68 68 ASP H H 8.69 0.02 1 755 68 68 ASP HA H 4.342 0.02 1 756 68 68 ASP HB2 H 2.748 0.02 1 757 68 68 ASP HB3 H 2.574 0.02 1 758 68 68 ASP C C 178.936 0.1 1 759 68 68 ASP CA C 57.449 0.1 1 760 68 68 ASP CB C 40.463 0.1 1 761 68 68 ASP N N 119.242 0.1 1 762 69 69 LYS H H 7.542 0.02 1 763 69 69 LYS HA H 3.966 0.02 1 764 69 69 LYS HB2 H 1.917 0.02 2 765 69 69 LYS HG2 H 1.518 0.02 2 766 69 69 LYS HD2 H 1.648 0.02 2 767 69 69 LYS HE2 H 2.971 0.02 2 768 69 69 LYS C C 178.657 0.1 1 769 69 69 LYS CA C 58.913 0.1 1 770 69 69 LYS CB C 31.996 0.1 1 771 69 69 LYS CG C 25.013 0.1 1 772 69 69 LYS CD C 28.87 0.1 1 773 69 69 LYS CE C 42.11 0.1 1 774 69 69 LYS N N 119.336 0.1 1 775 70 70 ILE H H 7.697 0.02 1 776 70 70 ILE HA H 2.913 0.02 1 777 70 70 ILE HB H 1.191 0.02 1 778 70 70 ILE HG12 H 1.647 0.02 1 779 70 70 ILE HG13 H 0.337 0.02 1 780 70 70 ILE HG2 H -0.595 0.02 1 781 70 70 ILE HD1 H 0.769 0.02 1 782 70 70 ILE C C 177.906 0.1 1 783 70 70 ILE CA C 66.133 0.1 1 784 70 70 ILE CB C 37.236 0.1 1 785 70 70 ILE CG1 C 29.551 0.1 1 786 70 70 ILE CG2 C 15.871 0.1 1 787 70 70 ILE CD1 C 14.323 0.1 1 788 70 70 ILE N N 121.807 0.1 1 789 71 71 LEU H H 8.478 0.02 1 790 71 71 LEU HA H 3.53 0.02 1 791 71 71 LEU HB2 H 1.907 0.02 1 792 71 71 LEU HB3 H 1.583 0.02 1 793 71 71 LEU HG H 1.516 0.02 1 794 71 71 LEU HD1 H 0.977 0.02 1 795 71 71 LEU HD2 H 0.927 0.02 1 796 71 71 LEU C C 178.373 0.1 1 797 71 71 LEU CA C 58.992 0.1 1 798 71 71 LEU CB C 41.76 0.1 1 799 71 71 LEU CG C 27.574 0.1 1 800 71 71 LEU CD1 C 25.216 0.1 1 801 71 71 LEU CD2 C 26.404 0.1 1 802 71 71 LEU N N 121.197 0.1 1 803 72 72 GLU H H 7.525 0.02 1 804 72 72 GLU HA H 3.944 0.02 1 805 72 72 GLU HB2 H 2.061 0.02 2 806 72 72 GLU HG2 H 2.384 0.02 2 807 72 72 GLU C C 179.699 0.1 1 808 72 72 GLU CA C 58.651 0.1 1 809 72 72 GLU CB C 28.92 0.1 1 810 72 72 GLU CG C 35.364 0.1 1 811 72 72 GLU N N 116.137 0.1 1 812 73 73 ASP H H 7.575 0.02 1 813 73 73 ASP HA H 4.07 0.02 1 814 73 73 ASP HB2 H 3.16 0.02 1 815 73 73 ASP HB3 H 2.061 0.02 1 816 73 73 ASP C C 177.44 0.1 1 817 73 73 ASP CA C 56.878 0.1 1 818 73 73 ASP CB C 40.897 0.1 1 819 73 73 ASP N N 120.531 0.1 1 820 74 74 GLU H H 8.243 0.02 1 821 74 74 GLU HA H 4.427 0.02 1 822 74 74 GLU HB2 H 2.242 0.02 1 823 74 74 GLU HB3 H 1.752 0.02 1 824 74 74 GLU HG2 H 2.691 0.02 1 825 74 74 GLU HG3 H 2.105 0.02 1 826 74 74 GLU C C 179.378 0.1 1 827 74 74 GLU CA C 57.663 0.1 1 828 74 74 GLU CB C 28.001 0.1 1 829 74 74 GLU CG C 33.134 0.1 1 830 74 74 GLU N N 117.422 0.1 1 831 75 75 GLU H H 7.96 0.02 1 832 75 75 GLU HA H 3.851 0.02 1 833 75 75 GLU HB2 H 2.12 0.02 1 834 75 75 GLU HB3 H 1.916 0.02 1 835 75 75 GLU HG2 H 2.498 0.02 1 836 75 75 GLU HG3 H 2.103 0.02 1 837 75 75 GLU C C 180.19 0.1 1 838 75 75 GLU CA C 59.542 0.1 1 839 75 75 GLU CB C 29.141 0.1 1 840 75 75 GLU CG C 36.48 0.1 1 841 75 75 GLU N N 116.298 0.1 1 842 76 76 LYS H H 7.544 0.02 1 843 76 76 LYS HA H 3.682 0.02 1 844 76 76 LYS HB2 H 1.512 0.02 1 845 76 76 LYS HB3 H 1.19 0.02 1 846 76 76 LYS HG2 H 1.141 0.02 1 847 76 76 LYS HG3 H 0.366 0.02 1 848 76 76 LYS HD2 H 1.558 0.02 1 849 76 76 LYS HD3 H 1.519 0.02 1 850 76 76 LYS HE2 H 2.7 0.02 1 851 76 76 LYS HE3 H 2.337 0.02 1 852 76 76 LYS C C 177.106 0.1 1 853 76 76 LYS CA C 58.94 0.1 1 854 76 76 LYS CB C 30.694 0.1 1 855 76 76 LYS CG C 23.92 0.1 1 856 76 76 LYS CD C 29.086 0.1 1 857 76 76 LYS CE C 41.79 0.1 1 858 76 76 LYS N N 121.582 0.1 1 859 77 77 HIS H H 8.219 0.02 1 860 77 77 HIS HA H 4.091 0.02 1 861 77 77 HIS HB2 H 3.666 0.02 1 862 77 77 HIS HB3 H 3.132 0.02 1 863 77 77 HIS HD2 H 6.353 0.02 1 864 77 77 HIS HE1 H 7.635 0.02 1 865 77 77 HIS C C 177.566 0.1 1 866 77 77 HIS CA C 58.132 0.1 1 867 77 77 HIS CB C 29.887 0.1 1 868 77 77 HIS CD2 C 117.605 0.1 1 869 77 77 HIS CE1 C 137.525 0.1 1 870 77 77 HIS N N 118.155 0.1 1 871 78 78 ILE H H 7.708 0.02 1 872 78 78 ILE HA H 3.659 0.02 1 873 78 78 ILE HB H 2.022 0.02 1 874 78 78 ILE HG12 H 2.002 0.02 1 875 78 78 ILE HG13 H 0.965 0.02 1 876 78 78 ILE HG2 H 0.948 0.02 1 877 78 78 ILE HD1 H 0.899 0.02 1 878 78 78 ILE C C 177.715 0.1 1 879 78 78 ILE CA C 66.479 0.1 1 880 78 78 ILE CB C 37.853 0.1 1 881 78 78 ILE CG1 C 30.9 0.1 1 882 78 78 ILE CG2 C 17.421 0.1 1 883 78 78 ILE CD1 C 14.032 0.1 1 884 78 78 ILE N N 116.797 0.1 1 885 79 79 GLU H H 7.614 0.02 1 886 79 79 GLU HA H 4.057 0.02 1 887 79 79 GLU HB2 H 2.203 0.02 2 888 79 79 GLU HG2 H 2.383 0.02 2 889 79 79 GLU C C 180.738 0.1 1 890 79 79 GLU CA C 59.634 0.1 1 891 79 79 GLU CB C 29.003 0.1 1 892 79 79 GLU CG C 35.748 0.1 1 893 79 79 GLU N N 120.095 0.1 1 894 80 80 TRP H H 9.406 0.02 1 895 80 80 TRP HA H 4.764 0.02 1 896 80 80 TRP HB2 H 3.721 0.02 1 897 80 80 TRP HB3 H 3.314 0.02 1 898 80 80 TRP HD1 H 7.208 0.02 1 899 80 80 TRP HE1 H 10.217 0.02 1 900 80 80 TRP HE3 H 7.396 0.02 1 901 80 80 TRP HZ2 H 7.545 0.02 1 902 80 80 TRP HZ3 H 6.905 0.02 1 903 80 80 TRP HH2 H 7.336 0.02 1 904 80 80 TRP C C 180.112 0.1 1 905 80 80 TRP CA C 57.957 0.1 1 906 80 80 TRP CB C 29.365 0.1 1 907 80 80 TRP CD1 C 124.517 0.1 1 908 80 80 TRP CE3 C 119.821 0.1 1 909 80 80 TRP CZ2 C 114.803 0.1 1 910 80 80 TRP CZ3 C 120.87 0.1 1 911 80 80 TRP CH2 C 124.643 0.1 1 912 80 80 TRP N N 121.65 0.1 1 913 80 80 TRP NE1 N 128.095 0.1 1 914 81 81 LEU H H 8.72 0.02 1 915 81 81 LEU HA H 4.124 0.02 1 916 81 81 LEU HB2 H 2.204 0.02 1 917 81 81 LEU HB3 H 1.452 0.02 1 918 81 81 LEU HG H 2.198 0.02 1 919 81 81 LEU HD1 H 1.137 0.02 1 920 81 81 LEU HD2 H 1.144 0.02 1 921 81 81 LEU C C 179.506 0.1 1 922 81 81 LEU CA C 57.958 0.1 1 923 81 81 LEU CB C 42.573 0.1 1 924 81 81 LEU CG C 27.45 0.1 1 925 81 81 LEU CD1 C 26.81 0.1 1 926 81 81 LEU CD2 C 22.73 0.1 1 927 81 81 LEU N N 121.272 0.1 1 928 82 82 LYS H H 8.486 0.02 1 929 82 82 LYS HA H 4.015 0.02 1 930 82 82 LYS HB2 H 1.99 0.02 2 931 82 82 LYS HG2 H 1.469 0.02 2 932 82 82 LYS HD2 H 1.739 0.02 2 933 82 82 LYS HE2 H 2.894 0.02 2 934 82 82 LYS C C 179.905 0.1 1 935 82 82 LYS CA C 59.924 0.1 1 936 82 82 LYS CB C 32.229 0.1 1 937 82 82 LYS CG C 25.356 0.1 1 938 82 82 LYS CD C 29.615 0.1 1 939 82 82 LYS CE C 41.757 0.1 1 940 82 82 LYS N N 120.398 0.1 1 941 83 83 ALA H H 7.894 0.02 1 942 83 83 ALA HA H 4.268 0.02 1 943 83 83 ALA HB H 1.616 0.02 1 944 83 83 ALA C C 180.195 0.1 1 945 83 83 ALA CA C 54.669 0.1 1 946 83 83 ALA CB C 18.219 0.1 1 947 83 83 ALA N N 121.51 0.1 1 948 84 84 ALA H H 8.199 0.02 1 949 84 84 ALA HA H 4.271 0.02 1 950 84 84 ALA HB H 1.556 0.02 1 951 84 84 ALA C C 179.921 0.1 1 952 84 84 ALA CA C 54.341 0.1 1 953 84 84 ALA CB C 18.719 0.1 1 954 84 84 ALA N N 121.126 0.1 1 955 85 85 SER H H 8.205 0.02 1 956 85 85 SER HA H 4.107 0.02 1 957 85 85 SER HB2 H 4.023 0.02 2 958 85 85 SER C C 175.415 0.1 1 959 85 85 SER CA C 60.784 0.1 1 960 85 85 SER CB C 63.066 0.1 1 961 85 85 SER N N 113.231 0.1 1 962 86 86 LYS H H 7.464 0.02 1 963 86 86 LYS HA H 4.28 0.02 1 964 86 86 LYS HB2 H 1.932 0.02 2 965 86 86 LYS HG2 H 1.543 0.02 2 966 86 86 LYS HD2 H 1.714 0.02 2 967 86 86 LYS HE2 H 3 0.02 2 968 86 86 LYS C C 177.204 0.1 1 969 86 86 LYS CA C 57.937 0.1 1 970 86 86 LYS CB C 32.373 0.1 1 971 86 86 LYS CG C 25.088 0.1 1 972 86 86 LYS CD C 28.958 0.1 1 973 86 86 LYS CE C 42.1 0.1 1 974 86 86 LYS N N 120.12 0.1 1 975 87 87 GLN H H 7.789 0.02 1 976 87 87 GLN HA H 4.301 0.02 1 977 87 87 GLN HB2 H 2.155 0.02 2 978 87 87 GLN HG2 H 2.417 0.02 2 979 87 87 GLN HE21 H 7.491 0.02 1 980 87 87 GLN HE22 H 6.825 0.02 1 981 87 87 GLN C C 176.899 0.1 1 982 87 87 GLN CA C 56.657 0.1 1 983 87 87 GLN CB C 29.61 0.1 1 984 87 87 GLN CG C 33.891 0.1 1 985 87 87 GLN N N 117.633 0.1 1 986 87 87 GLN NE2 N 111.5 0.1 1 987 88 88 GLY H H 8.092 0.02 1 988 88 88 GLY HA2 H 3.917 0.02 1 989 88 88 GLY HA3 H 3.917 0.02 1 990 88 88 GLY C C 173.586 0.1 1 991 88 88 GLY CA C 46.424 0.1 1 992 88 88 GLY N N 107.515 0.1 1 993 89 89 ASN H H 8.198 0.02 1 994 89 89 ASN HA H 4.895 0.02 1 995 89 89 ASN HB2 H 2.947 0.02 1 996 89 89 ASN HB3 H 2.823 0.02 1 997 89 89 ASN HD21 H 7.687 0.02 1 998 89 89 ASN HD22 H 7.088 0.02 1 999 89 89 ASN C C 175.424 0.1 1 1000 89 89 ASN CA C 52.383 0.1 1 1001 89 89 ASN CB C 39.829 0.1 1 1002 89 89 ASN N N 118.396 0.1 1 1003 89 89 ASN ND2 N 112.939 0.1 1 1004 90 90 ALA H H 9.024 0.02 1 1005 90 90 ALA HA H 4.124 0.02 1 1006 90 90 ALA HB H 1.533 0.02 1 1007 90 90 ALA C C 179.419 0.1 1 1008 90 90 ALA CA C 55.654 0.1 1 1009 90 90 ALA CB C 18.681 0.1 1 1010 90 90 ALA N N 127.723 0.1 1 1011 91 91 GLU H H 8.446 0.02 1 1012 91 91 GLU HA H 4.118 0.02 1 1013 91 91 GLU HB2 H 2.137 0.02 2 1014 91 91 GLU HG2 H 2.352 0.02 2 1015 91 91 GLU C C 179.456 0.1 1 1016 91 91 GLU CA C 59.689 0.1 1 1017 91 91 GLU CB C 28.971 0.1 1 1018 91 91 GLU CG C 36.495 0.1 1 1019 91 91 GLU N N 119.422 0.1 1 1020 92 92 GLN H H 8.246 0.02 1 1021 92 92 GLN HA H 4.135 0.02 1 1022 92 92 GLN HB2 H 2.156 0.02 1 1023 92 92 GLN HB3 H 2.044 0.02 1 1024 92 92 GLN HG2 H 2.414 0.02 2 1025 92 92 GLN HE21 H 7.41 0.02 1 1026 92 92 GLN HE22 H 6.868 0.02 1 1027 92 92 GLN C C 178.99 0.1 1 1028 92 92 GLN CA C 58.144 0.1 1 1029 92 92 GLN CB C 28.481 0.1 1 1030 92 92 GLN CG C 34.184 0.1 1 1031 92 92 GLN N N 119.903 0.1 1 1032 92 92 GLN NE2 N 111.329 0.1 1 1033 93 93 PHE H H 8.384 0.02 1 1034 93 93 PHE HA H 4.231 0.02 1 1035 93 93 PHE HB2 H 3.352 0.02 1 1036 93 93 PHE HB3 H 3.085 0.02 1 1037 93 93 PHE HD1 H 7.161 0.02 1 1038 93 93 PHE HD2 H 7.161 0.02 1 1039 93 93 PHE HE1 H 7.084 0.02 1 1040 93 93 PHE HE2 H 7.084 0.02 1 1041 93 93 PHE HZ H 7.011 0.02 1 1042 93 93 PHE C C 176.537 0.1 1 1043 93 93 PHE CA C 61.517 0.1 1 1044 93 93 PHE CB C 39.197 0.1 1 1045 93 93 PHE CD1 C 131.389 0.1 1 1046 93 93 PHE CD2 C 131.389 0.1 1 1047 93 93 PHE CE1 C 130.616 0.1 1 1048 93 93 PHE CE2 C 130.616 0.1 1 1049 93 93 PHE CZ C 128.979 0.1 1 1050 93 93 PHE N N 121.405 0.1 1 1051 94 94 ALA H H 8.342 0.02 1 1052 94 94 ALA HA H 3.722 0.02 1 1053 94 94 ALA HB H 1.477 0.02 1 1054 94 94 ALA C C 179.655 0.1 1 1055 94 94 ALA CA C 55.578 0.1 1 1056 94 94 ALA CB C 17.747 0.1 1 1057 94 94 ALA N N 120.429 0.1 1 1058 95 95 SER H H 7.657 0.02 1 1059 95 95 SER HA H 4.128 0.02 1 1060 95 95 SER HB2 H 3.902 0.02 2 1061 95 95 SER C C 176.885 0.1 1 1062 95 95 SER CA C 61.498 0.1 1 1063 95 95 SER CB C 62.645 0.1 1 1064 95 95 SER N N 112.537 0.1 1 1065 96 96 LEU H H 7.753 0.02 1 1066 96 96 LEU HA H 4.029 0.02 1 1067 96 96 LEU HB2 H 1.892 0.02 1 1068 96 96 LEU HB3 H 1.526 0.02 1 1069 96 96 LEU HG H 1.429 0.02 1 1070 96 96 LEU HD1 H 0.721 0.02 1 1071 96 96 LEU HD2 H 0.829 0.02 1 1072 96 96 LEU C C 178.481 0.1 1 1073 96 96 LEU CA C 57.703 0.1 1 1074 96 96 LEU CB C 41.431 0.1 1 1075 96 96 LEU CG C 26.926 0.1 1 1076 96 96 LEU CD1 C 23.605 0.1 1 1077 96 96 LEU CD2 C 26.111 0.1 1 1078 96 96 LEU N N 124.592 0.1 1 1079 97 97 VAL H H 8.301 0.02 1 1080 97 97 VAL HA H 3.111 0.02 1 1081 97 97 VAL HB H 1.969 0.02 1 1082 97 97 VAL HG1 H 0.878 0.02 1 1083 97 97 VAL HG2 H 0.543 0.02 1 1084 97 97 VAL C C 177.115 0.1 1 1085 97 97 VAL CA C 66.85 0.1 1 1086 97 97 VAL CB C 30.718 0.1 1 1087 97 97 VAL CG1 C 22.797 0.1 1 1088 97 97 VAL CG2 C 23.385 0.1 1 1089 97 97 VAL N N 118.417 0.1 1 1090 98 98 GLN H H 7.758 0.02 1 1091 98 98 GLN HA H 3.845 0.02 1 1092 98 98 GLN HB2 H 2.145 0.02 2 1093 98 98 GLN HG2 H 2.454 0.02 1 1094 98 98 GLN HG3 H 2.33 0.02 1 1095 98 98 GLN HE21 H 7.691 0.02 1 1096 98 98 GLN HE22 H 6.9 0.02 1 1097 98 98 GLN C C 178.376 0.1 1 1098 98 98 GLN CA C 59.505 0.1 1 1099 98 98 GLN CB C 28.389 0.1 1 1100 98 98 GLN CG C 34.307 0.1 1 1101 98 98 GLN N N 117.458 0.1 1 1102 98 98 GLN NE2 N 112.636 0.1 1 1103 99 99 GLN H H 7.443 0.02 1 1104 99 99 GLN HA H 3.987 0.02 1 1105 99 99 GLN HB2 H 2.174 0.02 2 1106 99 99 GLN HG2 H 2.356 0.02 2 1107 99 99 GLN HE21 H 7.201 0.02 1 1108 99 99 GLN HE22 H 6.531 0.02 1 1109 99 99 GLN C C 178.68 0.1 1 1110 99 99 GLN CA C 58.721 0.1 1 1111 99 99 GLN CB C 28.43 0.1 1 1112 99 99 GLN CG C 33.773 0.1 1 1113 99 99 GLN N N 119.184 0.1 1 1114 99 99 GLN NE2 N 112.142 0.1 1 1115 100 100 ILE H H 8.469 0.02 1 1116 100 100 ILE HA H 3.132 0.02 1 1117 100 100 ILE HB H 1.054 0.02 1 1118 100 100 ILE HG12 H 1.018 0.02 2 1119 100 100 ILE HG2 H -0.132 0.02 1 1120 100 100 ILE HD1 H 0.925 0.02 1 1121 100 100 ILE C C 178.413 0.1 1 1122 100 100 ILE CA C 66.438 0.1 1 1123 100 100 ILE CB C 37.273 0.1 1 1124 100 100 ILE CG1 C 29.576 0.1 1 1125 100 100 ILE CG2 C 16.817 0.1 1 1126 100 100 ILE CD1 C 13.573 0.1 1 1127 100 100 ILE N N 121.606 0.1 1 1128 101 101 LEU H H 8.638 0.02 1 1129 101 101 LEU HA H 3.593 0.02 1 1130 101 101 LEU HB2 H 1.587 0.02 2 1131 101 101 LEU HG H 1.411 0.02 1 1132 101 101 LEU HD1 H 0.843 0.02 1 1133 101 101 LEU HD2 H 0.901 0.02 1 1134 101 101 LEU C C 178.909 0.1 1 1135 101 101 LEU CA C 58.769 0.1 1 1136 101 101 LEU CB C 41.749 0.1 1 1137 101 101 LEU CG C 27.655 0.1 1 1138 101 101 LEU CD1 C 25.881 0.1 1 1139 101 101 LEU CD2 C 26.036 0.1 1 1140 101 101 LEU N N 120.43 0.1 1 1141 102 102 GLN H H 7.369 0.02 1 1142 102 102 GLN HA H 4.02 0.02 1 1143 102 102 GLN HB2 H 2.134 0.02 2 1144 102 102 GLN HG2 H 2.557 0.02 1 1145 102 102 GLN HG3 H 2.396 0.02 1 1146 102 102 GLN HE21 H 7.384 0.02 1 1147 102 102 GLN HE22 H 6.834 0.02 1 1148 102 102 GLN C C 179.282 0.1 1 1149 102 102 GLN CA C 59.02 0.1 1 1150 102 102 GLN CB C 28.147 0.1 1 1151 102 102 GLN CG C 34.392 0.1 1 1152 102 102 GLN N N 116.969 0.1 1 1153 102 102 GLN NE2 N 111.541 0.1 1 1154 103 103 ASP H H 7.673 0.02 1 1155 103 103 ASP HA H 4.21 0.02 1 1156 103 103 ASP HB2 H 3.337 0.02 1 1157 103 103 ASP HB3 H 2.181 0.02 1 1158 103 103 ASP C C 177.397 0.1 1 1159 103 103 ASP CA C 57.289 0.1 1 1160 103 103 ASP CB C 40.897 0.1 1 1161 103 103 ASP N N 121.03 0.1 1 1162 104 104 GLU H H 8.48 0.02 1 1163 104 104 GLU HA H 4.585 0.02 1 1164 104 104 GLU HB2 H 1.77 0.02 1 1165 104 104 GLU HB3 H 2.472 0.02 1 1166 104 104 GLU HG2 H 2.941 0.02 1 1167 104 104 GLU HG3 H 2.383 0.02 1 1168 104 104 GLU C C 179.591 0.1 1 1169 104 104 GLU CA C 57.822 0.1 1 1170 104 104 GLU CB C 28.452 0.1 1 1171 104 104 GLU CG C 33.059 0.1 1 1172 104 104 GLU N N 115.895 0.1 1 1173 105 105 GLN H H 8.064 0.02 1 1174 105 105 GLN HA H 3.98 0.02 1 1175 105 105 GLN HB2 H 2.175 0.02 1 1176 105 105 GLN HB3 H 2.059 0.02 1 1177 105 105 GLN HG2 H 2.51 0.02 1 1178 105 105 GLN HG3 H 2.368 0.02 1 1179 105 105 GLN HE21 H 7.322 0.02 1 1180 105 105 GLN HE22 H 6.795 0.02 1 1181 105 105 GLN C C 179.02 0.1 1 1182 105 105 GLN CA C 58.898 0.1 1 1183 105 105 GLN CB C 28.169 0.1 1 1184 105 105 GLN CG C 34.265 0.1 1 1185 105 105 GLN N N 115.917 0.1 1 1186 105 105 GLN NE2 N 110.192 0.1 1 1187 106 106 ARG H H 7.689 0.02 1 1188 106 106 ARG HA H 4.148 0.02 1 1189 106 106 ARG HB2 H 2.126 0.02 1 1190 106 106 ARG HB3 H 1.91 0.02 1 1191 106 106 ARG HG2 H 1.766 0.02 1 1192 106 106 ARG HG3 H 1.639 0.02 1 1193 106 106 ARG HD2 H 3.38 0.02 1 1194 106 106 ARG HD3 H 3.239 0.02 1 1195 106 106 ARG C C 178.692 0.1 1 1196 106 106 ARG CA C 59.375 0.1 1 1197 106 106 ARG CB C 29.222 0.1 1 1198 106 106 ARG CG C 27.703 0.1 1 1199 106 106 ARG CD C 43.199 0.1 1 1200 106 106 ARG N N 121.639 0.1 1 1201 107 107 HIS H H 8.63 0.02 1 1202 107 107 HIS HA H 4.397 0.02 1 1203 107 107 HIS HB2 H 3.73 0.02 1 1204 107 107 HIS HB3 H 3.175 0.02 1 1205 107 107 HIS HD2 H 6.949 0.02 1 1206 107 107 HIS HE1 H 7.408 0.02 1 1207 107 107 HIS C C 177.49 0.1 1 1208 107 107 HIS CA C 57.628 0.1 1 1209 107 107 HIS CB C 30.516 0.1 1 1210 107 107 HIS CD2 C 118.031 0.1 1 1211 107 107 HIS CE1 C 136.666 0.1 1 1212 107 107 HIS N N 120.014 0.1 1 1213 108 108 VAL H H 7.911 0.02 1 1214 108 108 VAL HA H 3.459 0.02 1 1215 108 108 VAL HB H 2.256 0.02 1 1216 108 108 VAL HG1 H 0.917 0.02 1 1217 108 108 VAL HG2 H 1.102 0.02 1 1218 108 108 VAL C C 177.199 0.1 1 1219 108 108 VAL CA C 67.414 0.1 1 1220 108 108 VAL CB C 31.752 0.1 1 1221 108 108 VAL CG1 C 21.123 0.1 1 1222 108 108 VAL CG2 C 24.003 0.1 1 1223 108 108 VAL N N 116.934 0.1 1 1224 109 109 GLU H H 7.515 0.02 1 1225 109 109 GLU HA H 4.061 0.02 1 1226 109 109 GLU HB2 H 2.281 0.02 1 1227 109 109 GLU HB3 H 2.171 0.02 1 1228 109 109 GLU HG2 H 2.508 0.02 1 1229 109 109 GLU HG3 H 2.395 0.02 1 1230 109 109 GLU C C 179.626 0.1 1 1231 109 109 GLU CA C 58.77 0.1 1 1232 109 109 GLU CB C 29.248 0.1 1 1233 109 109 GLU CG C 35.631 0.1 1 1234 109 109 GLU N N 116.89 0.1 1 1235 110 110 GLU H H 8.461 0.02 1 1236 110 110 GLU HA H 4.082 0.02 1 1237 110 110 GLU HB2 H 2.308 0.02 1 1238 110 110 GLU HB3 H 2.061 0.02 1 1239 110 110 GLU HG2 H 2.46 0.02 1 1240 110 110 GLU HG3 H 2.328 0.02 1 1241 110 110 GLU C C 179.462 0.1 1 1242 110 110 GLU CA C 59.04 0.1 1 1243 110 110 GLU CB C 29.73 0.1 1 1244 110 110 GLU CG C 36.359 0.1 1 1245 110 110 GLU N N 118.458 0.1 1 1246 111 111 ILE H H 8.279 0.02 1 1247 111 111 ILE HA H 4.025 0.02 1 1248 111 111 ILE HB H 2.087 0.02 1 1249 111 111 ILE HG12 H 1.616 0.02 2 1250 111 111 ILE HG2 H 0.997 0.02 1 1251 111 111 ILE HD1 H 0.927 0.02 1 1252 111 111 ILE C C 177.748 0.1 1 1253 111 111 ILE CA C 62.939 0.1 1 1254 111 111 ILE CB C 37.905 0.1 1 1255 111 111 ILE CG1 C 27.368 0.1 1 1256 111 111 ILE CG2 C 18.947 0.1 1 1257 111 111 ILE CD1 C 13.124 0.1 1 1258 111 111 ILE N N 117.133 0.1 1 1259 112 112 GLU H H 8.129 0.02 1 1260 112 112 GLU HA H 4.146 0.02 1 1261 112 112 GLU HB2 H 2.119 0.02 2 1262 112 112 GLU HG2 H 2.518 0.02 1 1263 112 112 GLU HG3 H 2.276 0.02 1 1264 112 112 GLU C C 177.415 0.1 1 1265 112 112 GLU CA C 57.862 0.1 1 1266 112 112 GLU CB C 29.974 0.1 1 1267 112 112 GLU CG C 36.482 0.1 1 1268 112 112 GLU N N 118.821 0.1 1 1269 113 113 LYS H H 7.493 0.02 1 1270 113 113 LYS HA H 4.17 0.02 1 1271 113 113 LYS HB2 H 1.929 0.02 2 1272 113 113 LYS HG2 H 1.529 0.02 2 1273 113 113 LYS HD2 H 1.742 0.02 2 1274 113 113 LYS HE2 H 3 0.02 2 1275 113 113 LYS C C 177.052 0.1 1 1276 113 113 LYS CA C 57.529 0.1 1 1277 113 113 LYS CB C 32.821 0.1 1 1278 113 113 LYS CG C 25.033 0.1 1 1279 113 113 LYS CD C 29.268 0.1 1 1280 113 113 LYS CE C 42.151 0.1 1 1281 113 113 LYS N N 119.275 0.1 1 1282 114 114 LYS H H 8.206 0.02 1 1283 114 114 LYS HA H 4.428 0.02 1 1284 114 114 LYS HB2 H 1.948 0.02 2 1285 114 114 LYS HG2 H 1.691 0.02 1 1286 114 114 LYS HG3 H 1.513 0.02 1 1287 114 114 LYS HD2 H 1.811 0.02 2 1288 114 114 LYS HE2 H 3.02 0.02 2 1289 114 114 LYS C C 175.413 0.1 1 1290 114 114 LYS CA C 55.733 0.1 1 1291 114 114 LYS CB C 32.9 0.1 1 1292 114 114 LYS CG C 24.66 0.1 1 1293 114 114 LYS CD C 28.735 0.1 1 1294 114 114 LYS CE C 42.2 0.1 1 1295 114 114 LYS N N 122.026 0.1 1 1296 115 115 ASN H H 7.886 0.02 1 1297 115 115 ASN HA H 4.496 0.02 1 1298 115 115 ASN HD21 H 6.83 0.02 1 1299 115 115 ASN HD22 H 7.561 0.02 1 1300 115 115 ASN CA C 54.774 0.1 1 1301 115 115 ASN CB C 40.574 0.1 1 1302 115 115 ASN N N 124.645 0.1 1 1303 115 115 ASN ND2 N 112.569 0.1 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details 'Tempature:298 K' loop_ _Experiment_label HNHA stop_ loop_ _Sample_label $DFsc stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name 'di-Zn(II) DFsc' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 GLU H 3 GLU HA 4.35 . . 0.5 2 3JHNHA 4 LEU H 4 LEU HA 5.67 . . 0.5 3 3JHNHA 5 ARG H 5 ARG HA 3.34 . . 0.5 4 3JHNHA 6 GLU H 6 GLU HA 4.81 . . 0.5 5 3JHNHA 7 LEU H 7 LEU HA 4.85 . . 0.5 6 3JHNHA 8 LEU H 8 LEU HA 3.60 . . 0.5 7 3JHNHA 9 LYS H 9 LYS HA 3.35 . . 0.5 8 3JHNHA 10 ALA H 10 ALA HA 3.98 . . 0.5 9 3JHNHA 11 GLU H 11 GLU HA 4.36 . . 0.5 10 3JHNHA 12 GLN H 12 GLN HA 3.78 . . 0.5 11 3JHNHA 13 GLN H 13 GLN HA 4.48 . . 0.5 12 3JHNHA 14 ALA H 14 ALA HA 3.53 . . 0.5 13 3JHNHA 15 ILE H 15 ILE HA 3.03 . . 0.5 14 3JHNHA 16 LYS H 16 LYS HA 2.91 . . 0.5 15 3JHNHA 17 ILE H 17 ILE HA 5.03 . . 0.5 16 3JHNHA 18 TYR H 18 TYR HA 3.24 . . 0.5 17 3JHNHA 19 LYS H 19 LYS HA 3.78 . . 0.5 18 3JHNHA 20 GLU H 20 GLU HA 4.83 . . 0.5 19 3JHNHA 21 VAL H 21 VAL HA 4.05 . . 0.5 20 3JHNHA 22 LEU H 22 LEU HA 4.26 . . 0.5 21 3JHNHA 23 LYS H 23 LYS HA 4.37 . . 0.5 22 3JHNHA 24 LYS H 24 LYS HA 4.88 . . 0.5 23 3JHNHA 25 ALA H 25 ALA HA 3.62 . . 0.5 24 3JHNHA 26 LYS H 26 LYS HA 4.72 . . 0.5 25 3JHNHA 27 GLU H 27 GLU HA 5.98 . . 0.5 26 3JHNHA 28 GLY H 28 GLY HA 5.92 . . 0.5 27 3JHNHA 29 ASP H 29 ASP HA 6.84 . . 0.5 28 3JHNHA 30 GLU H 30 GLU HA 3.62 . . 0.5 29 3JHNHA 31 GLN H 31 GLN HA 5.56 . . 0.5 30 3JHNHA 32 GLU H 32 GLU HA 5.74 . . 0.5 31 3JHNHA 33 LEU H 33 LEU HA 2.50 . . 0.5 32 3JHNHA 34 ALA H 34 ALA HA 3.04 . . 0.5 33 3JHNHA 35 ARG H 35 ARG HA 3.87 . . 0.5 34 3JHNHA 36 LEU H 36 LEU HA 4.32 . . 0.5 35 3JHNHA 37 ILE H 37 ILE HA 3.51 . . 0.5 36 3JHNHA 38 GLN H 38 GLN HA 4.08 . . 0.5 37 3JHNHA 39 GLU H 39 GLU HA 4.46 . . 0.5 38 3JHNHA 40 ILE H 40 ILE HA 4.32 . . 0.5 39 3JHNHA 41 VAL H 41 VAL HA 3.33 . . 0.5 40 3JHNHA 43 ALA H 43 ALA HA 4.11 . . 0.5 41 3JHNHA 44 GLU H 44 GLU HA 4.40 . . 0.5 42 3JHNHA 45 LYS H 45 LYS HA 3.95 . . 0.5 43 3JHNHA 46 GLN H 46 GLN HA 4.48 . . 0.5 44 3JHNHA 47 ALA H 47 ALA HA 3.72 . . 0.5 45 3JHNHA 48 VAL H 48 VAL HA 3.02 . . 0.5 46 3JHNHA 49 LYS H 49 LYS HA 2.94 . . 0.5 47 3JHNHA 50 VAL H 50 VAL HA 5.00 . . 0.5 48 3JHNHA 52 LYS H 52 LYS HA 3.79 . . 0.5 49 3JHNHA 53 GLU H 53 GLU HA 4.31 . . 0.5 50 3JHNHA 54 ALA H 54 ALA HA 3.56 . . 0.5 51 3JHNHA 55 ALA H 55 ALA HA 3.35 . . 0.5 52 3JHNHA 56 GLU H 56 GLU HA 4.78 . . 0.5 53 3JHNHA 57 LYS H 57 LYS HA 7.29 . . 0.5 54 3JHNHA 58 ALA H 58 ALA HA 3.65 . . 0.5 55 3JHNHA 59 ARG H 59 ARG HA 6.89 . . 0.5 56 3JHNHA 60 ASN H 60 ASN HA 5.95 . . 0.5 57 3JHNHA 62 GLU H 62 GLU HA 4.90 . . 0.5 58 3JHNHA 63 LYS H 63 LYS HA 5.88 . . 0.5 59 3JHNHA 64 ARG H 64 ARG HA 2.94 . . 0.5 60 3JHNHA 65 GLN H 65 GLN HA 3.40 . . 0.5 61 3JHNHA 66 VAL H 66 VAL HA 4.24 . . 0.5 62 3JHNHA 67 ILE H 67 ILE HA 4.14 . . 0.5 63 3JHNHA 68 ASP H 68 ASP HA 2.93 . . 0.5 64 3JHNHA 69 LYS H 69 LYS HA 4.22 . . 0.5 65 3JHNHA 70 ILE H 70 ILE HA 3.26 . . 0.5 66 3JHNHA 71 LEU H 71 LEU HA 2.73 . . 0.5 67 3JHNHA 72 GLU H 72 GLU HA 3.53 . . 0.5 68 3JHNHA 73 ASP H 73 ASP HA 4.08 . . 0.5 69 3JHNHA 74 GLU H 74 GLU HA 4.17 . . 0.5 70 3JHNHA 75 GLU H 75 GLU HA 3.87 . . 0.5 71 3JHNHA 76 LYS H 76 LYS HA 2.80 . . 0.5 72 3JHNHA 77 HIS H 77 HIS HA 2.65 . . 0.5 73 3JHNHA 78 ILE H 78 ILE HA 3.40 . . 0.5 74 3JHNHA 79 GLU H 79 GLU HA 4.06 . . 0.5 75 3JHNHA 80 TRP H 80 TRP HA 3.42 . . 0.5 76 3JHNHA 81 LEU H 81 LEU HA 4.12 . . 0.5 77 3JHNHA 82 LYS H 82 LYS HA 3.78 . . 0.5 78 3JHNHA 83 ALA H 83 ALA HA 4.22 . . 0.5 79 3JHNHA 84 ALA H 84 ALA HA 3.77 . . 0.5 80 3JHNHA 85 SER H 85 SER HA 3.97 . . 0.5 81 3JHNHA 86 LYS H 86 LYS HA 5.68 . . 0.5 82 3JHNHA 88 GLY H 88 GLY HA 6.11 . . 0.5 83 3JHNHA 89 ASN H 89 ASN HA 7.04 . . 0.5 84 3JHNHA 90 ALA H 90 ALA HA 3.26 . . 0.5 85 3JHNHA 91 GLU H 91 GLU HA 4.65 . . 0.5 86 3JHNHA 93 PHE H 93 PHE HA 3.72 . . 0.5 87 3JHNHA 94 ALA H 94 ALA HA 3.18 . . 0.5 88 3JHNHA 95 SER H 95 SER HA 4.00 . . 0.5 89 3JHNHA 96 LEU H 96 LEU HA 3.91 . . 0.5 90 3JHNHA 97 VAL H 97 VAL HA 3.48 . . 0.5 91 3JHNHA 98 GLN H 98 GLN HA 3.44 . . 0.5 92 3JHNHA 99 GLN H 99 GLN HA 4.54 . . 0.5 93 3JHNHA 100 ILE H 100 ILE HA 3.52 . . 0.5 94 3JHNHA 101 LEU H 101 LEU HA 3.03 . . 0.5 95 3JHNHA 102 GLN H 102 GLN HA 4.20 . . 0.5 96 3JHNHA 103 ASP H 103 ASP HA 3.95 . . 0.5 97 3JHNHA 104 GLU H 104 GLU HA 3.86 . . 0.5 98 3JHNHA 105 GLN H 105 GLN HA 4.41 . . 0.5 99 3JHNHA 106 ARG H 106 ARG HA 5.15 . . 0.5 100 3JHNHA 107 HIS H 107 HIS HA 2.83 . . 0.5 101 3JHNHA 108 VAL H 108 VAL HA 2.58 . . 0.5 102 3JHNHA 110 GLU H 110 GLU HA 4.54 . . 0.5 103 3JHNHA 111 ILE H 111 ILE HA 5.29 . . 0.5 104 3JHNHA 112 GLU H 112 GLU HA 4.93 . . 0.5 105 3JHNHA 113 LYS H 113 LYS HA 4.16 . . 0.5 106 3JHNHA 114 LYS H 114 LYS HA 7.58 . . 0.5 107 3JHNHA 115 ASN H 115 ASN HA 7.33 . . 0.5 stop_ save_