data_6640 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for JHP1348 ; _BMRB_accession_number 6640 _BMRB_flat_file_name bmr6640.str _Entry_type original _Submission_date 2005-05-18 _Accession_date 2005-05-18 _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 Borin Brendan N. . 2 Popescu Andrei . . 3 Krezel Andrzej M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 564 "13C chemical shifts" 438 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-01 original author . stop_ _Original_release_date 2005-09-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Assignment of the Novel Helicobacter pylori Protein JHP1348' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Borin Brendan N. . 2 Popescu Andrei . . 3 Krezel Andrzej M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 262 _Page_last 262 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name JHP1348 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label JHP1348 $JHP1348 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_JHP1348 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common JHP1348 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MRGSHHHHHHGSVWGKSLPK WAKDCSKEMRIEKTQTKDEK ILVCGMSDILLSDMDYSLSS ARQNALEKVMEAFKGDRIEI KAGELKATFIDTDKVYVLLR ITKKHVALMNE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 VAL 14 TRP 15 GLY 16 LYS 17 SER 18 LEU 19 PRO 20 LYS 21 TRP 22 ALA 23 LYS 24 ASP 25 CYS 26 SER 27 LYS 28 GLU 29 MET 30 ARG 31 ILE 32 GLU 33 LYS 34 THR 35 GLN 36 THR 37 LYS 38 ASP 39 GLU 40 LYS 41 ILE 42 LEU 43 VAL 44 CYS 45 GLY 46 MET 47 SER 48 ASP 49 ILE 50 LEU 51 LEU 52 SER 53 ASP 54 MET 55 ASP 56 TYR 57 SER 58 LEU 59 SER 60 SER 61 ALA 62 ARG 63 GLN 64 ASN 65 ALA 66 LEU 67 GLU 68 LYS 69 VAL 70 MET 71 GLU 72 ALA 73 PHE 74 LYS 75 GLY 76 ASP 77 ARG 78 ILE 79 GLU 80 ILE 81 LYS 82 ALA 83 GLY 84 GLU 85 LEU 86 LYS 87 ALA 88 THR 89 PHE 90 ILE 91 ASP 92 THR 93 ASP 94 LYS 95 VAL 96 TYR 97 VAL 98 LEU 99 LEU 100 ARG 101 ILE 102 THR 103 LYS 104 LYS 105 HIS 106 VAL 107 ALA 108 LEU 109 MET 110 ASN 111 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB AAD06925 "putative [Helicobacter pylori J99]" 90.99 113 99.01 99.01 2.16e-65 GB ADN80557 "hypothetical protein hp908_1436 [Helicobacter pylori 908]" 88.29 113 96.94 98.98 5.71e-62 GB ADU82305 "hypothetical protein HPGAM_07660 [Helicobacter pylori Gambia94/24]" 88.29 113 96.94 97.96 6.14e-61 GB ADZ50509 "hypothetical protein hp2017_1388 [Helicobacter pylori 2017]" 88.29 113 96.94 98.98 5.71e-62 GB ADZ52112 "hypothetical protein hp2018_1390 [Helicobacter pylori 2018]" 88.29 113 96.94 98.98 5.71e-62 REF NP_224066 "hypothetical protein jhp1348 [Helicobacter pylori J99]" 90.99 113 99.01 99.01 2.16e-65 REF WP_000824760 "hypothetical protein [Helicobacter pylori]" 90.99 113 97.03 98.02 8.88e-64 REF WP_000824775 "hypothetical protein [Helicobacter pylori]" 90.99 113 97.03 98.02 6.77e-64 REF WP_000824792 "hypothetical protein [Helicobacter pylori]" 90.99 113 97.03 98.02 8.50e-64 REF WP_000824822 "hypothetical protein [Helicobacter pylori]" 90.99 113 99.01 99.01 2.16e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $JHP1348 'Helicobacter pylori' 210 Eubacteria . Helicobacter pylori J99 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 $JHP1348 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM, 15N/13C-labelled, 100% D2O, pH 4.0, no salt, DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JHP1348 1 mM '[U-13C; U-15N]' D2O 100 % . stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM, 15N-labelled, 10% D2O, pH 4.0, no salt' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JHP1348 1 mM [U-15N] D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM, 15N/13C-labelled, 10% D2O, pH 4.0, no salt' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JHP1348 1 mM '[U-13C; U-15N]' D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1 mM, unlabelled, 10% D2O, pH 4.0, no salt' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JHP1348 1 mM . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-1H_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _Sample_label $sample_1 save_ save_C13_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'C13 NOESY-HSQC' _Sample_label $sample_3 save_ save_N15_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'N15 NOESY-HSQC' _Sample_label $sample_2 save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_2 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_2 save_ save_HBHANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _Sample_label $sample_2 save_ save_HBHACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample_2 save_ save_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_2 save_ save_HNCOCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_2 save_ save_CCCONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample_2 save_ save_HCCCONH_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _Sample_label $sample_2 save_ save_HCCH_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label $sample_3 save_ save_HCCH_TOCSY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY aromatic' _Sample_label $sample_2 save_ save_13C-1H_CT-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H CT-HSQC' _Sample_label $sample_3 save_ save_13C-1H_CT-HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H CT-HSQC aromatic' _Sample_label $sample_3 save_ save_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_4 save_ save_15N-1H_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_C13_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'C13 NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_N15_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 'N15 NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _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_HBHANH _Saveframe_category NMR_applied_experiment _Experiment_name HBHANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBHACONH _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _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_HNCOCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCCONH _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCCONH _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH_TOCSY_aromatic _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY aromatic' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-1H_CT-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H CT-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-1H_CT-HSQC_aromatic _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H CT-HSQC aromatic' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _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 4.0 0.1 pH temperature 300 1 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 . . . 0.25144952 $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 . . . 0.10132905 $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_ _Experiment_label '15N-1H HSQC' 'C13 NOESY-HSQC' 'N15 NOESY-HSQC' CBCANH CBCACONH HBHANH HBHACONH HNCO HNCOCA CCCONH HCCCONH 'HCCH TOCSY' 'HCCH TOCSY_aromatic' '13C-1H CT-HSQC' '13C-1H CT-HSQC aromatic' '1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name JHP1348 _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 11 11 GLY H H 8.50 0.02 1 2 11 11 GLY HA2 H 3.97 0.02 1 3 11 11 GLY HA3 H 3.97 0.02 1 4 11 11 GLY C C 173.90 0.05 1 5 11 11 GLY CA C 44.82 0.05 1 6 11 11 GLY N N 112.00 0.1 1 7 12 12 SER H H 8.33 0.02 1 8 12 12 SER HA H 4.44 0.02 1 9 12 12 SER HB2 H 3.75 0.02 1 10 12 12 SER HB3 H 3.75 0.02 1 11 12 12 SER HG H 5.68 0.02 1 12 12 12 SER C C 174.70 0.05 1 13 12 12 SER CA C 58.27 0.05 1 14 12 12 SER CB C 63.90 0.05 1 15 12 12 SER N N 116.60 0.1 1 16 13 13 VAL H H 8.14 0.02 1 17 13 13 VAL HA H 4.08 0.02 1 18 13 13 VAL HB H 1.95 0.02 1 19 13 13 VAL HG1 H 0.78 0.02 1 20 13 13 VAL HG2 H 0.78 0.02 1 21 13 13 VAL C C 175.80 0.05 1 22 13 13 VAL CA C 62.06 0.05 1 23 13 13 VAL CB C 32.42 0.05 1 24 13 13 VAL CG1 C 20.86 0.05 2 25 13 13 VAL CG2 C 20.05 0.05 2 26 13 13 VAL N N 122.00 0.1 1 27 14 14 TRP H H 8.20 0.02 1 28 14 14 TRP HA H 4.65 0.02 1 29 14 14 TRP HB2 H 3.28 0.02 2 30 14 14 TRP HB3 H 3.13 0.02 2 31 14 14 TRP HD1 H 7.05 0.02 1 32 14 14 TRP HE1 H 10.15 0.02 1 33 14 14 TRP HE3 H 7.56 0.02 1 34 14 14 TRP HZ2 H 7.34 0.02 1 35 14 14 TRP C C 176.60 0.05 1 36 14 14 TRP CA C 57.11 0.05 1 37 14 14 TRP CB C 29.66 0.05 1 38 14 14 TRP CD1 C 124.50 0.05 1 39 14 14 TRP CZ2 C 114.50 0.05 1 40 14 14 TRP N N 125.60 0.1 1 41 14 14 TRP NE1 N 130.40 0.1 1 42 15 15 GLY H H 8.27 0.02 1 43 15 15 GLY HA2 H 3.85 0.02 1 44 15 15 GLY HA3 H 3.85 0.02 1 45 15 15 GLY C C 174.00 0.05 1 46 15 15 GLY CA C 45.26 0.05 1 47 15 15 GLY N N 111.60 0.1 1 48 16 16 LYS H H 8.15 0.02 1 49 16 16 LYS HA H 4.35 0.02 1 50 16 16 LYS HB2 H 1.88 0.02 2 51 16 16 LYS HB3 H 1.75 0.02 2 52 16 16 LYS HG2 H 1.42 0.02 2 53 16 16 LYS C C 176.60 0.05 1 54 16 16 LYS CA C 56.25 0.05 1 55 16 16 LYS CB C 33.41 0.05 1 56 16 16 LYS CG C 24.75 0.05 1 57 16 16 LYS CD C 29.01 0.05 1 58 16 16 LYS CE C 41.90 0.05 1 59 16 16 LYS N N 121.30 0.1 1 60 17 17 SER H H 8.23 0.02 1 61 17 17 SER HA H 4.36 0.02 1 62 17 17 SER HB2 H 3.69 0.02 1 63 17 17 SER HB3 H 3.69 0.02 1 64 17 17 SER C C 173.10 0.05 1 65 17 17 SER CA C 57.43 0.05 1 66 17 17 SER CB C 63.56 0.05 1 67 17 17 SER N N 117.20 0.1 1 68 18 18 LEU H H 7.88 0.02 1 69 18 18 LEU HA H 3.22 0.02 1 70 18 18 LEU HB2 H 1.04 0.02 2 71 18 18 LEU HB3 H 0.84 0.02 2 72 18 18 LEU HG H 0.35 0.02 1 73 18 18 LEU HD1 H -0.46 0.02 1 74 18 18 LEU HD2 H -0.46 0.02 1 75 18 18 LEU CA C 52.79 0.05 1 76 18 18 LEU CB C 42.10 0.05 1 77 18 18 LEU CG C 25.07 0.05 1 78 18 18 LEU N N 125.80 0.1 1 79 19 19 PRO HA H 4.07 0.02 1 80 19 19 PRO HB2 H 1.98 0.02 2 81 19 19 PRO C C 177.30 0.05 1 82 19 19 PRO CA C 61.45 0.05 1 83 19 19 PRO CB C 31.97 0.05 1 84 19 19 PRO CG C 27.06 0.05 1 85 20 20 LYS H H 8.64 0.02 1 86 20 20 LYS HA H 3.56 0.02 1 87 20 20 LYS HB2 H 1.78 0.02 1 88 20 20 LYS HB3 H 1.78 0.02 1 89 20 20 LYS HG2 H 1.35 0.02 1 90 20 20 LYS HG3 H 1.35 0.02 1 91 20 20 LYS HD2 H 1.59 0.02 1 92 20 20 LYS HD3 H 1.59 0.02 1 93 20 20 LYS HE2 H 2.93 0.02 1 94 20 20 LYS HE3 H 2.93 0.02 1 95 20 20 LYS C C 177.80 0.05 1 96 20 20 LYS CA C 60.01 0.05 1 97 20 20 LYS CB C 31.68 0.05 1 98 20 20 LYS CG C 24.65 0.05 1 99 20 20 LYS CD C 28.93 0.05 1 100 20 20 LYS CE C 42.09 0.05 1 101 20 20 LYS N N 124.30 0.1 1 102 21 21 TRP H H 7.10 0.02 1 103 21 21 TRP HA H 4.21 0.02 1 104 21 21 TRP HB2 H 3.25 0.02 2 105 21 21 TRP HB3 H 3.03 0.02 2 106 21 21 TRP HD1 H 7.09 0.02 1 107 21 21 TRP HE1 H 10.47 0.02 1 108 21 21 TRP HE3 H 7.44 0.02 1 109 21 21 TRP HZ2 H 7.29 0.02 1 110 21 21 TRP HZ3 H 6.97 0.02 1 111 21 21 TRP HH2 H 7.05 0.02 1 112 21 21 TRP C C 176.30 0.05 1 113 21 21 TRP CA C 57.41 0.05 1 114 21 21 TRP CB C 27.63 0.05 1 115 21 21 TRP CD1 C 124.60 0.05 1 116 21 21 TRP CE3 C 120.80 0.05 1 117 21 21 TRP CZ2 C 114.40 0.05 1 118 21 21 TRP CZ3 C 122.00 0.05 1 119 21 21 TRP CH2 C 122.90 0.05 1 120 21 21 TRP N N 113.20 0.1 1 121 21 21 TRP NE1 N 131.40 0.1 1 122 22 22 ALA H H 5.93 0.02 1 123 22 22 ALA HA H 4.04 0.02 1 124 22 22 ALA HB H -0.49 0.02 1 125 22 22 ALA C C 179.30 0.05 1 126 22 22 ALA CA C 52.49 0.05 1 127 22 22 ALA CB C 16.65 0.05 1 128 22 22 ALA N N 123.40 0.1 1 129 23 23 LYS H H 7.43 0.02 1 130 23 23 LYS HA H 3.58 0.02 1 131 23 23 LYS HB2 H 1.66 0.02 2 132 23 23 LYS HB3 H 1.51 0.02 2 133 23 23 LYS HG2 H 1.20 0.02 1 134 23 23 LYS HG3 H 1.20 0.02 1 135 23 23 LYS HE2 H 2.83 0.02 1 136 23 23 LYS HE3 H 2.83 0.02 1 137 23 23 LYS C C 177.60 0.05 1 138 23 23 LYS CA C 59.14 0.05 1 139 23 23 LYS CB C 31.96 0.05 1 140 23 23 LYS CG C 24.81 0.05 1 141 23 23 LYS CD C 28.94 0.05 1 142 23 23 LYS CE C 41.80 0.05 1 143 23 23 LYS N N 122.40 0.1 1 144 24 24 ASP H H 7.82 0.02 1 145 24 24 ASP HA H 4.77 0.02 1 146 24 24 ASP HB2 H 2.91 0.02 2 147 24 24 ASP HB3 H 2.55 0.02 2 148 24 24 ASP C C 176.90 0.05 1 149 24 24 ASP CA C 53.07 0.05 1 150 24 24 ASP CB C 39.49 0.05 1 151 24 24 ASP N N 117.30 0.1 1 152 25 25 CYS H H 7.16 0.02 1 153 25 25 CYS HA H 4.34 0.02 1 154 25 25 CYS HB2 H 3.34 0.02 2 155 25 25 CYS HG H 2.41 0.02 1 156 25 25 CYS C C 175.80 0.05 1 157 25 25 CYS CA C 59.43 0.05 1 158 25 25 CYS CB C 44.12 0.05 1 159 25 25 CYS N N 120.50 0.1 1 160 26 26 SER H H 8.52 0.02 1 161 26 26 SER HA H 4.32 0.02 1 162 26 26 SER HB2 H 3.91 0.02 1 163 26 26 SER HB3 H 3.91 0.02 1 164 26 26 SER C C 175.00 0.05 1 165 26 26 SER CA C 59.44 0.05 1 166 26 26 SER CB C 62.90 0.05 1 167 26 26 SER N N 110.50 0.1 1 168 27 27 LYS H H 7.66 0.02 1 169 27 27 LYS HA H 4.40 0.02 1 170 27 27 LYS HB2 H 1.89 0.02 2 171 27 27 LYS HB3 H 1.81 0.02 2 172 27 27 LYS HG2 H 1.41 0.02 1 173 27 27 LYS HG3 H 1.41 0.02 1 174 27 27 LYS HD2 H 1.62 0.02 2 175 27 27 LYS C C 176.20 0.05 1 176 27 27 LYS CA C 55.96 0.05 1 177 27 27 LYS CB C 33.13 0.05 1 178 27 27 LYS CG C 24.89 0.05 1 179 27 27 LYS CD C 28.93 0.05 1 180 27 27 LYS CE C 42.23 0.05 1 181 27 27 LYS N N 121.20 0.1 1 182 28 28 GLU H H 8.01 0.02 1 183 28 28 GLU HA H 4.26 0.02 1 184 28 28 GLU HB2 H 2.07 0.02 1 185 28 28 GLU HB3 H 2.07 0.02 1 186 28 28 GLU HG2 H 2.41 0.02 1 187 28 28 GLU HG3 H 2.41 0.02 1 188 28 28 GLU C C 175.80 0.05 1 189 28 28 GLU CA C 56.54 0.05 1 190 28 28 GLU CB C 29.08 0.05 1 191 28 28 GLU CG C 34.14 0.05 1 192 28 28 GLU N N 121.90 0.1 1 193 29 29 MET H H 8.41 0.02 1 194 29 29 MET HA H 4.60 0.02 1 195 29 29 MET HB2 H 1.97 0.02 1 196 29 29 MET HB3 H 1.97 0.02 1 197 29 29 MET HG2 H 2.18 0.02 2 198 29 29 MET C C 174.60 0.05 1 199 29 29 MET CA C 55.97 0.05 1 200 29 29 MET CB C 33.42 0.05 1 201 29 29 MET CG C 31.68 0.05 1 202 29 29 MET CE C 17.81 0.05 1 203 29 29 MET N N 126.20 0.1 1 204 30 30 ARG H H 8.54 0.02 1 205 30 30 ARG HA H 4.45 0.02 1 206 30 30 ARG HB2 H 1.80 0.02 2 207 30 30 ARG HG2 H 1.59 0.02 1 208 30 30 ARG HG3 H 1.59 0.02 1 209 30 30 ARG HD2 H 3.14 0.02 2 210 30 30 ARG C C 175.60 0.05 1 211 30 30 ARG CA C 55.96 0.05 1 212 30 30 ARG CB C 30.53 0.05 1 213 30 30 ARG N N 125.00 0.1 1 214 31 31 ILE H H 8.36 0.02 1 215 31 31 ILE HA H 4.07 0.02 1 216 31 31 ILE HB H 1.80 0.02 1 217 31 31 ILE HG12 H 1.13 0.02 1 218 31 31 ILE HG13 H 1.13 0.02 1 219 31 31 ILE HG2 H 0.83 0.02 1 220 31 31 ILE C C 176.30 0.05 1 221 31 31 ILE CA C 60.59 0.05 1 222 31 31 ILE CB C 38.62 0.05 1 223 31 31 ILE CG1 C 27.20 0.05 1 224 31 31 ILE CG2 C 17.24 0.05 1 225 31 31 ILE N N 123.90 0.1 1 226 32 32 GLU H H 8.47 0.02 1 227 32 32 GLU HA H 4.29 0.02 1 228 32 32 GLU HB2 H 2.00 0.02 2 229 32 32 GLU HB3 H 1.87 0.02 2 230 32 32 GLU HG2 H 2.29 0.02 1 231 32 32 GLU HG3 H 2.29 0.02 1 232 32 32 GLU C C 176.20 0.05 1 233 32 32 GLU CA C 55.97 0.05 1 234 32 32 GLU CB C 29.66 0.05 1 235 32 32 GLU CG C 34.80 0.05 1 236 32 32 GLU N N 126.20 0.1 1 237 33 33 LYS H H 8.39 0.02 1 238 33 33 LYS HA H 4.51 0.02 1 239 33 33 LYS HB2 H 1.79 0.02 2 240 33 33 LYS HG2 H 1.43 0.02 2 241 33 33 LYS C C 176.90 0.05 1 242 33 33 LYS CA C 56.25 0.05 1 243 33 33 LYS CB C 32.84 0.05 1 244 33 33 LYS CG C 24.96 0.05 1 245 33 33 LYS CD C 29.08 0.05 1 246 33 33 LYS CE C 42.24 0.05 1 247 33 33 LYS N N 123.80 0.1 1 248 34 34 THR H H 8.23 0.02 1 249 34 34 THR HA H 4.53 0.02 1 250 34 34 THR HB H 4.38 0.02 1 251 34 34 THR HG2 H 1.15 0.02 1 252 34 34 THR C C 175.00 0.05 1 253 34 34 THR CA C 60.88 0.05 1 254 34 34 THR CB C 70.14 0.05 1 255 34 34 THR N N 114.50 0.1 1 256 35 35 GLN H H 8.63 0.02 1 257 35 35 GLN HA H 4.36 0.02 1 258 35 35 GLN HB2 H 2.22 0.02 2 259 35 35 GLN HB3 H 2.05 0.02 2 260 35 35 GLN HG2 H 2.39 0.02 1 261 35 35 GLN HG3 H 2.39 0.02 1 262 35 35 GLN HE21 H 7.55 0.02 1 263 35 35 GLN HE22 H 6.83 0.02 1 264 35 35 GLN C C 176.60 0.05 1 265 35 35 GLN CA C 56.55 0.05 1 266 35 35 GLN CB C 28.80 0.05 1 267 35 35 GLN CG C 33.99 0.05 1 268 35 35 GLN N N 121.30 0.1 1 269 35 35 GLN NE2 N 112.90 0.1 1 270 36 36 THR H H 7.93 0.02 1 271 36 36 THR HA H 4.34 0.02 1 272 36 36 THR HG2 H 1.15 0.02 1 273 36 36 THR C C 174.40 0.05 1 274 36 36 THR CA C 61.29 0.05 1 275 36 36 THR CB C 69.54 0.05 1 276 36 36 THR CG2 C 21.57 0.05 1 277 36 36 THR N N 112.10 0.1 1 278 37 37 LYS H H 8.08 0.02 1 279 37 37 LYS HA H 4.10 0.02 1 280 37 37 LYS HB2 H 1.78 0.02 1 281 37 37 LYS HB3 H 1.78 0.02 1 282 37 37 LYS HG2 H 1.32 0.02 1 283 37 37 LYS HG3 H 1.32 0.02 1 284 37 37 LYS HD2 H 1.54 0.02 1 285 37 37 LYS HD3 H 1.54 0.02 1 286 37 37 LYS HE2 H 2.93 0.02 1 287 37 37 LYS HE3 H 2.93 0.02 1 288 37 37 LYS C C 176.40 0.05 1 289 37 37 LYS CA C 57.12 0.05 1 290 37 37 LYS CB C 31.68 0.05 1 291 37 37 LYS CG C 24.89 0.05 1 292 37 37 LYS CD C 28.86 0.05 1 293 37 37 LYS CE C 42.23 0.05 1 294 37 37 LYS N N 118.60 0.1 1 295 38 38 ASP H H 7.85 0.02 1 296 38 38 ASP HA H 4.70 0.02 1 297 38 38 ASP HB2 H 2.52 0.02 1 298 38 38 ASP HB3 H 2.52 0.02 1 299 38 38 ASP C C 175.40 0.05 1 300 38 38 ASP CA C 54.23 0.05 1 301 38 38 ASP CB C 40.93 0.05 1 302 38 38 ASP N N 120.20 0.1 1 303 39 39 GLU H H 8.41 0.02 1 304 39 39 GLU HA H 4.67 0.02 1 305 39 39 GLU HB2 H 1.89 0.02 1 306 39 39 GLU HB3 H 1.89 0.02 1 307 39 39 GLU HG2 H 2.28 0.02 1 308 39 39 GLU HG3 H 2.28 0.02 1 309 39 39 GLU C C 174.90 0.05 1 310 39 39 GLU CA C 55.38 0.05 1 311 39 39 GLU CB C 31.68 0.05 1 312 39 39 GLU CG C 35.01 0.05 1 313 39 39 GLU N N 120.50 0.1 1 314 40 40 LYS H H 8.64 0.02 1 315 40 40 LYS HA H 5.05 0.02 1 316 40 40 LYS HB2 H 1.69 0.02 1 317 40 40 LYS HB3 H 1.69 0.02 1 318 40 40 LYS HG2 H 1.31 0.02 1 319 40 40 LYS HG3 H 1.31 0.02 1 320 40 40 LYS HD2 H 1.48 0.02 1 321 40 40 LYS HD3 H 1.48 0.02 1 322 40 40 LYS HE2 H 2.81 0.02 1 323 40 40 LYS HE3 H 2.81 0.02 1 324 40 40 LYS C C 175.40 0.05 1 325 40 40 LYS CA C 54.51 0.05 1 326 40 40 LYS CB C 34.00 0.05 1 327 40 40 LYS CG C 25.03 0.05 1 328 40 40 LYS CD C 29.37 0.05 1 329 40 40 LYS CE C 41.94 0.05 1 330 40 40 LYS N N 122.60 0.1 1 331 41 41 ILE H H 9.06 0.02 1 332 41 41 ILE HA H 4.73 0.02 1 333 41 41 ILE HB H 1.64 0.02 1 334 41 41 ILE HG12 H 1.33 0.02 2 335 41 41 ILE HG13 H 0.93 0.02 2 336 41 41 ILE HG2 H 0.77 0.02 1 337 41 41 ILE C C 174.50 0.05 1 338 41 41 ILE CA C 59.73 0.05 1 339 41 41 ILE CB C 41.22 0.05 1 340 41 41 ILE CG1 C 27.35 0.05 1 341 41 41 ILE CG2 C 18.23 0.05 1 342 41 41 ILE N N 123.40 0.1 1 343 42 42 LEU H H 8.76 0.02 1 344 42 42 LEU HA H 5.27 0.02 1 345 42 42 LEU HB2 H 1.58 0.02 2 346 42 42 LEU HB3 H 1.29 0.02 2 347 42 42 LEU HG H 1.45 0.02 1 348 42 42 LEU HD1 H 0.66 0.02 2 349 42 42 LEU HD2 H 0.69 0.02 2 350 42 42 LEU C C 176.00 0.05 1 351 42 42 LEU CA C 53.36 0.05 1 352 42 42 LEU CB C 43.54 0.05 1 353 42 42 LEU CG C 27.06 0.05 1 354 42 42 LEU CD1 C 24.75 0.05 2 355 42 42 LEU CD2 C 24.16 0.05 2 356 42 42 LEU N N 128.60 0.1 1 357 43 43 VAL H H 8.95 0.02 1 358 43 43 VAL HA H 4.75 0.02 1 359 43 43 VAL HB H 1.84 0.02 1 360 43 43 VAL HG1 H 1.07 0.02 2 361 43 43 VAL HG2 H 0.93 0.02 2 362 43 43 VAL C C 172.20 0.05 1 363 43 43 VAL CA C 55.55 0.05 1 364 43 43 VAL CB C 35.44 0.05 1 365 43 43 VAL N N 123.40 0.1 1 366 44 44 CYS H H 8.49 0.02 1 367 44 44 CYS HA H 5.80 0.02 1 368 44 44 CYS HB2 H 3.67 0.02 1 369 44 44 CYS HB3 H 3.67 0.02 1 370 44 44 CYS C C 174.20 0.05 1 371 44 44 CYS CA C 54.80 0.05 1 372 44 44 CYS CB C 46.63 0.05 1 373 44 44 CYS N N 127.70 0.1 1 374 45 45 GLY H H 9.62 0.02 1 375 45 45 GLY HA2 H 4.83 0.02 2 376 45 45 GLY HA3 H 3.96 0.02 2 377 45 45 GLY C C 171.30 0.05 1 378 45 45 GLY CA C 44.40 0.05 1 379 45 45 GLY N N 118.50 0.1 1 380 46 46 MET H H 8.71 0.02 1 381 46 46 MET HA H 5.76 0.02 1 382 46 46 MET HB2 H 2.02 0.02 2 383 46 46 MET HB3 H 1.56 0.02 2 384 46 46 MET HG2 H 2.26 0.02 1 385 46 46 MET HG3 H 2.26 0.02 1 386 46 46 MET C C 174.90 0.05 1 387 46 46 MET CA C 53.66 0.05 1 388 46 46 MET CB C 36.88 0.05 1 389 46 46 MET CG C 30.52 0.05 1 390 46 46 MET N N 118.70 0.1 1 391 47 47 SER H H 8.38 0.02 1 392 47 47 SER HA H 4.40 0.02 1 393 47 47 SER HB2 H 3.37 0.02 1 394 47 47 SER HB3 H 3.37 0.02 1 395 47 47 SER C C 173.50 0.05 1 396 47 47 SER CA C 56.97 0.05 1 397 47 47 SER CB C 65.22 0.05 1 398 47 47 SER N N 113.80 0.1 1 399 48 48 ASP H H 8.38 0.02 1 400 48 48 ASP HA H 4.88 0.02 1 401 48 48 ASP HB2 H 2.71 0.02 2 402 48 48 ASP HB3 H 2.48 0.02 2 403 48 48 ASP C C 176.40 0.05 1 404 48 48 ASP CA C 55.09 0.05 1 405 48 48 ASP CB C 40.35 0.05 1 406 48 48 ASP N N 124.50 0.1 1 407 49 49 ILE H H 7.84 0.02 1 408 49 49 ILE HA H 3.88 0.02 1 409 49 49 ILE HB H 1.46 0.02 1 410 49 49 ILE HG12 H 1.26 0.02 1 411 49 49 ILE HG13 H 1.26 0.02 1 412 49 49 ILE HG2 H 0.73 0.02 1 413 49 49 ILE C C 174.80 0.05 1 414 49 49 ILE CA C 62.03 0.05 1 415 49 49 ILE CB C 38.33 0.05 1 416 49 49 ILE CG1 C 29.52 0.05 1 417 49 49 ILE CG2 C 16.65 0.05 1 418 49 49 ILE CD1 C 14.79 0.05 1 419 49 49 ILE N N 122.50 0.1 1 420 50 50 LEU H H 8.11 0.02 1 421 50 50 LEU HA H 4.52 0.02 1 422 50 50 LEU HB2 H 1.57 0.02 1 423 50 50 LEU HB3 H 1.57 0.02 1 424 50 50 LEU HD1 H 0.81 0.02 2 425 50 50 LEU C C 176.40 0.05 1 426 50 50 LEU CA C 53.65 0.05 1 427 50 50 LEU CB C 42.67 0.05 1 428 50 50 LEU CG C 26.76 0.05 1 429 50 50 LEU CD1 C 24.75 0.05 2 430 50 50 LEU CD2 C 24.01 0.05 2 431 50 50 LEU N N 132.30 0.1 1 432 51 51 LEU H H 8.79 0.02 1 433 51 51 LEU HA H 3.87 0.02 1 434 51 51 LEU HB2 H 1.53 0.02 1 435 51 51 LEU HB3 H 1.53 0.02 1 436 51 51 LEU HG H 1.69 0.02 1 437 51 51 LEU HD1 H 0.77 0.02 1 438 51 51 LEU HD2 H 0.77 0.02 1 439 51 51 LEU C C 177.40 0.05 1 440 51 51 LEU CA C 56.66 0.05 1 441 51 51 LEU CB C 40.36 0.05 1 442 51 51 LEU CG C 26.92 0.05 1 443 51 51 LEU CD1 C 24.89 0.05 2 444 51 51 LEU CD2 C 22.86 0.05 2 445 51 51 LEU N N 123.40 0.1 1 446 52 52 SER H H 8.19 0.02 1 447 52 52 SER HA H 4.03 0.02 1 448 52 52 SER HB2 H 3.91 0.02 1 449 52 52 SER HB3 H 3.91 0.02 1 450 52 52 SER C C 174.20 0.05 1 451 52 52 SER CA C 58.28 0.05 1 452 52 52 SER CB C 62.77 0.05 1 453 52 52 SER N N 110.40 0.1 1 454 53 53 ASP H H 7.94 0.02 1 455 53 53 ASP HA H 4.84 0.02 1 456 53 53 ASP HB2 H 2.95 0.02 2 457 53 53 ASP HB3 H 2.52 0.02 2 458 53 53 ASP C C 176.10 0.05 1 459 53 53 ASP CA C 52.78 0.05 1 460 53 53 ASP CB C 40.05 0.05 1 461 53 53 ASP N N 120.50 0.1 1 462 54 54 MET H H 9.12 0.02 1 463 54 54 MET HA H 4.40 0.02 1 464 54 54 MET HB2 H 2.12 0.02 2 465 54 54 MET HB3 H 2.03 0.02 2 466 54 54 MET HG2 H 2.62 0.02 1 467 54 54 MET HG3 H 2.62 0.02 1 468 54 54 MET C C 178.40 0.05 1 469 54 54 MET CA C 57.12 0.05 1 470 54 54 MET CB C 30.66 0.05 1 471 54 54 MET N N 127.70 0.1 1 472 55 55 ASP H H 8.56 0.02 1 473 55 55 ASP HA H 4.44 0.02 1 474 55 55 ASP HB2 H 2.79 0.02 2 475 55 55 ASP HB3 H 2.69 0.02 2 476 55 55 ASP C C 179.00 0.05 1 477 55 55 ASP CA C 57.41 0.05 1 478 55 55 ASP CB C 39.49 0.05 1 479 55 55 ASP N N 120.30 0.1 1 480 56 56 TYR H H 8.08 0.02 1 481 56 56 TYR HA H 4.24 0.02 1 482 56 56 TYR HB2 H 3.12 0.02 2 483 56 56 TYR HB3 H 2.94 0.02 2 484 56 56 TYR HD1 H 6.92 0.02 1 485 56 56 TYR HD2 H 6.92 0.02 1 486 56 56 TYR HE1 H 6.66 0.02 1 487 56 56 TYR HE2 H 6.66 0.02 1 488 56 56 TYR C C 178.80 0.05 1 489 56 56 TYR CA C 60.47 0.05 1 490 56 56 TYR CB C 38.33 0.05 1 491 56 56 TYR CD1 C 133.00 0.05 1 492 56 56 TYR CD2 C 133.00 0.05 1 493 56 56 TYR CE1 C 118.10 0.05 1 494 56 56 TYR CE2 C 118.10 0.05 1 495 56 56 TYR N N 122.80 0.1 1 496 57 57 SER H H 7.97 0.02 1 497 57 57 SER HA H 4.40 0.02 1 498 57 57 SER HB2 H 4.15 0.02 1 499 57 57 SER HB3 H 4.15 0.02 1 500 57 57 SER C C 175.80 0.05 1 501 57 57 SER CA C 60.30 0.05 1 502 57 57 SER CB C 62.68 0.05 1 503 57 57 SER N N 118.50 0.1 1 504 58 58 LEU H H 8.57 0.02 1 505 58 58 LEU HA H 3.84 0.02 1 506 58 58 LEU HB2 H 1.88 0.02 2 507 58 58 LEU HB3 H 1.45 0.02 2 508 58 58 LEU HG H 1.61 0.02 1 509 58 58 LEU HD1 H 0.85 0.02 2 510 58 58 LEU HD2 H 0.74 0.02 2 511 58 58 LEU C C 179.50 0.05 1 512 58 58 LEU CA C 58.56 0.05 1 513 58 58 LEU CB C 41.79 0.05 1 514 58 58 LEU CG C 27.62 0.05 1 515 58 58 LEU CD1 C 25.04 0.05 2 516 58 58 LEU CD2 C 23.59 0.05 2 517 58 58 LEU N N 123.90 0.1 1 518 59 59 SER H H 8.12 0.02 1 519 59 59 SER HA H 4.23 0.02 1 520 59 59 SER HB2 H 3.91 0.02 1 521 59 59 SER HB3 H 3.91 0.02 1 522 59 59 SER C C 177.60 0.05 1 523 59 59 SER CA C 61.74 0.05 1 524 59 59 SER CB C 62.61 0.05 1 525 59 59 SER N N 116.20 0.1 1 526 60 60 SER H H 8.21 0.02 1 527 60 60 SER HA H 4.07 0.02 1 528 60 60 SER HB2 H 3.82 0.02 1 529 60 60 SER HB3 H 3.82 0.02 1 530 60 60 SER C C 177.00 0.05 1 531 60 60 SER CA C 61.45 0.05 1 532 60 60 SER CB C 62.33 0.05 1 533 60 60 SER N N 119.30 0.1 1 534 61 61 ALA H H 8.17 0.02 1 535 61 61 ALA HA H 3.77 0.02 1 536 61 61 ALA HB H 1.31 0.02 1 537 61 61 ALA C C 177.70 0.05 1 538 61 61 ALA CA C 55.24 0.05 1 539 61 61 ALA CB C 18.11 0.05 1 540 61 61 ALA N N 126.60 0.1 1 541 62 62 ARG H H 8.09 0.02 1 542 62 62 ARG HA H 3.73 0.02 1 543 62 62 ARG HB2 H 2.13 0.02 2 544 62 62 ARG HB3 H 1.94 0.02 2 545 62 62 ARG HG2 H 1.73 0.02 2 546 62 62 ARG HG3 H 1.42 0.02 2 547 62 62 ARG C C 177.80 0.05 1 548 62 62 ARG CA C 60.01 0.05 1 549 62 62 ARG CB C 29.84 0.05 1 550 62 62 ARG CG C 28.27 0.05 1 551 62 62 ARG CD C 43.54 0.05 1 552 62 62 ARG N N 119.20 0.1 1 553 63 63 GLN H H 8.11 0.02 1 554 63 63 GLN HA H 3.95 0.02 1 555 63 63 GLN HB2 H 2.16 0.02 1 556 63 63 GLN HB3 H 2.16 0.02 1 557 63 63 GLN HG2 H 2.43 0.02 1 558 63 63 GLN HG3 H 2.43 0.02 1 559 63 63 GLN HE21 H 7.44 0.02 1 560 63 63 GLN HE22 H 6.98 0.02 1 561 63 63 GLN C C 177.80 0.05 1 562 63 63 GLN CA C 58.57 0.05 1 563 63 63 GLN CB C 27.64 0.05 1 564 63 63 GLN CG C 33.27 0.05 1 565 63 63 GLN N N 119.30 0.1 1 566 63 63 GLN NE2 N 112.10 0.1 1 567 64 64 ASN H H 8.09 0.02 1 568 64 64 ASN HA H 4.45 0.02 1 569 64 64 ASN HB2 H 3.07 0.02 1 570 64 64 ASN HB3 H 3.07 0.02 1 571 64 64 ASN HD21 H 7.88 0.02 1 572 64 64 ASN HD22 H 6.75 0.02 1 573 64 64 ASN C C 177.00 0.05 1 574 64 64 ASN CA C 57.12 0.05 1 575 64 64 ASN CB C 40.07 0.05 1 576 64 64 ASN N N 119.90 0.1 1 577 64 64 ASN ND2 N 112.10 0.1 1 578 65 65 ALA H H 7.69 0.02 1 579 65 65 ALA HA H 3.99 0.02 1 580 65 65 ALA HB H 1.34 0.02 1 581 65 65 ALA C C 178.70 0.05 1 582 65 65 ALA CA C 55.10 0.05 1 583 65 65 ALA CB C 18.11 0.05 1 584 65 65 ALA N N 121.50 0.1 1 585 66 66 LEU H H 7.96 0.02 1 586 66 66 LEU HA H 3.81 0.02 1 587 66 66 LEU HB2 H 1.72 0.02 2 588 66 66 LEU HB3 H 1.53 0.02 2 589 66 66 LEU HD1 H 0.79 0.02 1 590 66 66 LEU HD2 H 0.79 0.02 1 591 66 66 LEU C C 179.50 0.05 1 592 66 66 LEU CA C 57.88 0.05 1 593 66 66 LEU CB C 41.52 0.05 1 594 66 66 LEU CG C 26.91 0.05 1 595 66 66 LEU CD1 C 24.61 0.05 2 596 66 66 LEU CD2 C 23.81 0.05 2 597 66 66 LEU N N 117.40 0.1 1 598 67 67 GLU H H 8.67 0.02 1 599 67 67 GLU HA H 3.99 0.02 1 600 67 67 GLU HB2 H 2.19 0.02 2 601 67 67 GLU HB3 H 2.11 0.02 2 602 67 67 GLU HG2 H 2.51 0.02 1 603 67 67 GLU HG3 H 2.51 0.02 1 604 67 67 GLU C C 178.90 0.05 1 605 67 67 GLU CA C 58.86 0.05 1 606 67 67 GLU CB C 27.92 0.05 1 607 67 67 GLU CG C 34.14 0.05 1 608 67 67 GLU N N 119.40 0.1 1 609 68 68 LYS H H 7.66 0.02 1 610 68 68 LYS HA H 4.02 0.02 1 611 68 68 LYS HB2 H 1.81 0.02 2 612 68 68 LYS HB3 H 2.10 0.02 2 613 68 68 LYS HG2 H 1.46 0.02 1 614 68 68 LYS HG3 H 1.46 0.02 1 615 68 68 LYS HE2 H 3.03 0.02 1 616 68 68 LYS HE3 H 3.03 0.02 1 617 68 68 LYS C C 180.20 0.05 1 618 68 68 LYS CA C 59.89 0.05 1 619 68 68 LYS CB C 32.26 0.05 1 620 68 68 LYS CG C 25.40 0.05 1 621 68 68 LYS CD C 26.77 0.05 1 622 68 68 LYS CE C 43.39 0.05 1 623 68 68 LYS N N 119.20 0.1 1 624 69 69 VAL H H 7.56 0.02 1 625 69 69 VAL HA H 3.77 0.02 1 626 69 69 VAL HB H 2.27 0.02 1 627 69 69 VAL HG1 H 1.10 0.02 2 628 69 69 VAL HG2 H 0.96 0.02 2 629 69 69 VAL C C 177.10 0.05 1 630 69 69 VAL CA C 65.80 0.05 1 631 69 69 VAL CB C 31.38 0.05 1 632 69 69 VAL CG1 C 23.87 0.05 2 633 69 69 VAL CG2 C 22.15 0.05 2 634 69 69 VAL N N 119.70 0.1 1 635 70 70 MET H H 8.28 0.02 1 636 70 70 MET HA H 4.08 0.02 1 637 70 70 MET HB2 H 2.11 0.02 1 638 70 70 MET HB3 H 2.11 0.02 1 639 70 70 MET HG2 H 2.70 0.02 2 640 70 70 MET HG3 H 2.58 0.02 2 641 70 70 MET C C 179.20 0.05 1 642 70 70 MET CA C 58.56 0.05 1 643 70 70 MET CB C 31.83 0.05 1 644 70 70 MET N N 119.30 0.1 1 645 71 71 GLU H H 8.01 0.02 1 646 71 71 GLU HA H 4.07 0.02 1 647 71 71 GLU HB2 H 2.05 0.02 1 648 71 71 GLU HB3 H 2.05 0.02 1 649 71 71 GLU HG2 H 2.46 0.02 2 650 71 71 GLU HG3 H 2.52 0.02 2 651 71 71 GLU C C 178.10 0.05 1 652 71 71 GLU CA C 58.15 0.05 1 653 71 71 GLU CB C 28.51 0.05 1 654 71 71 GLU CG C 34.29 0.05 1 655 71 71 GLU N N 117.10 0.1 1 656 72 72 ALA H H 7.55 0.02 1 657 72 72 ALA HA H 4.05 0.02 1 658 72 72 ALA HB H 1.12 0.02 1 659 72 72 ALA C C 178.40 0.05 1 660 72 72 ALA CA C 53.95 0.05 1 661 72 72 ALA CB C 18.68 0.05 1 662 72 72 ALA N N 121.60 0.1 1 663 73 73 PHE H H 7.58 0.02 1 664 73 73 PHE HA H 4.75 0.02 1 665 73 73 PHE HB2 H 2.68 0.02 1 666 73 73 PHE HB3 H 2.68 0.02 1 667 73 73 PHE HD1 H 7.29 0.02 1 668 73 73 PHE HD2 H 7.29 0.02 1 669 73 73 PHE HZ H 7.29 0.02 1 670 73 73 PHE C C 175.40 0.05 1 671 73 73 PHE CA C 56.54 0.05 1 672 73 73 PHE CB C 38.53 0.05 1 673 73 73 PHE CD1 C 132.40 0.05 1 674 73 73 PHE CD2 C 132.40 0.05 1 675 73 73 PHE CZ C 128.00 0.05 1 676 73 73 PHE N N 116.00 0.1 1 677 74 74 LYS H H 7.38 0.02 1 678 74 74 LYS HA H 4.15 0.02 1 679 74 74 LYS HB2 H 1.86 0.02 1 680 74 74 LYS HB3 H 1.86 0.02 1 681 74 74 LYS HG2 H 1.45 0.02 1 682 74 74 LYS HG3 H 1.45 0.02 1 683 74 74 LYS HD2 H 1.67 0.02 1 684 74 74 LYS HD3 H 1.67 0.02 1 685 74 74 LYS HE2 H 2.98 0.02 1 686 74 74 LYS HE3 H 2.98 0.02 1 687 74 74 LYS C C 177.70 0.05 1 688 74 74 LYS CA C 58.28 0.05 1 689 74 74 LYS CB C 32.11 0.05 1 690 74 74 LYS CG C 24.31 0.05 1 691 74 74 LYS CD C 29.24 0.05 1 692 74 74 LYS N N 121.80 0.1 1 693 75 75 GLY H H 8.75 0.02 1 694 75 75 GLY HA2 H 4.07 0.02 2 695 75 75 GLY HA3 H 3.88 0.02 2 696 75 75 GLY C C 174.10 0.05 1 697 75 75 GLY CA C 45.27 0.05 1 698 75 75 GLY N N 112.00 0.1 1 699 76 76 ASP H H 8.01 0.02 1 700 76 76 ASP HA H 4.81 0.02 1 701 76 76 ASP HB2 H 2.74 0.02 1 702 76 76 ASP HB3 H 2.74 0.02 1 703 76 76 ASP C C 175.50 0.05 1 704 76 76 ASP CA C 53.22 0.05 1 705 76 76 ASP CB C 40.93 0.05 1 706 76 76 ASP N N 120.40 0.1 1 707 77 77 ARG H H 8.57 0.02 1 708 77 77 ARG HA H 4.28 0.02 1 709 77 77 ARG HB2 H 1.83 0.02 1 710 77 77 ARG HB3 H 1.83 0.02 1 711 77 77 ARG HG2 H 1.56 0.02 1 712 77 77 ARG HG3 H 1.56 0.02 1 713 77 77 ARG HD2 H 3.11 0.02 1 714 77 77 ARG HD3 H 3.11 0.02 1 715 77 77 ARG C C 175.50 0.05 1 716 77 77 ARG CA C 56.25 0.05 1 717 77 77 ARG CB C 29.08 0.05 1 718 77 77 ARG CG C 27.05 0.05 1 719 77 77 ARG CD C 43.11 0.05 1 720 77 77 ARG N N 121.80 0.1 1 721 78 78 ILE H H 8.00 0.02 1 722 78 78 ILE HA H 4.44 0.02 1 723 78 78 ILE HB H 1.64 0.02 1 724 78 78 ILE HG12 H 1.26 0.02 1 725 78 78 ILE HG13 H 1.26 0.02 1 726 78 78 ILE HD1 H 0.60 0.02 1 727 78 78 ILE C C 175.30 0.05 1 728 78 78 ILE CA C 59.44 0.05 1 729 78 78 ILE CB C 39.78 0.05 1 730 78 78 ILE CG1 C 27.10 0.05 1 731 78 78 ILE CG2 C 17.81 0.05 1 732 78 78 ILE CD1 C 10.73 0.05 1 733 78 78 ILE N N 121.30 0.1 1 734 79 79 GLU H H 8.53 0.02 1 735 79 79 GLU HA H 4.48 0.02 1 736 79 79 GLU HB2 H 1.83 0.02 2 737 79 79 GLU HB3 H 1.98 0.02 2 738 79 79 GLU HG2 H 2.15 0.02 1 739 79 79 GLU HG3 H 2.15 0.02 1 740 79 79 GLU C C 175.60 0.05 1 741 79 79 GLU CA C 54.99 0.05 1 742 79 79 GLU CB C 30.53 0.05 1 743 79 79 GLU CG C 35.02 0.05 1 744 79 79 GLU N N 125.00 0.1 1 745 80 80 ILE H H 8.36 0.02 1 746 80 80 ILE HA H 4.28 0.02 1 747 80 80 ILE HB H 1.80 0.02 1 748 80 80 ILE HG12 H 1.04 0.02 1 749 80 80 ILE HG13 H 1.04 0.02 1 750 80 80 ILE HG2 H 0.76 0.02 1 751 80 80 ILE C C 176.00 0.05 1 752 80 80 ILE CA C 60.59 0.05 1 753 80 80 ILE CB C 38.62 0.05 1 754 80 80 ILE CG1 C 27.20 0.05 1 755 80 80 ILE CG2 C 17.80 0.05 1 756 80 80 ILE CD1 C 13.18 0.05 1 757 80 80 ILE N N 123.90 0.1 1 758 81 81 LYS H H 8.52 0.02 1 759 81 81 LYS HA H 4.40 0.02 1 760 81 81 LYS HB2 H 1.62 0.02 1 761 81 81 LYS HB3 H 1.62 0.02 1 762 81 81 LYS HG2 H 1.34 0.02 1 763 81 81 LYS HG3 H 1.34 0.02 1 764 81 81 LYS HD2 H 1.78 0.02 1 765 81 81 LYS HD3 H 1.78 0.02 1 766 81 81 LYS C C 175.90 0.05 1 767 81 81 LYS CA C 55.57 0.05 1 768 81 81 LYS CB C 33.58 0.05 1 769 81 81 LYS CG C 24.75 0.05 1 770 81 81 LYS CD C 28.94 0.05 1 771 81 81 LYS N N 125.00 0.1 1 772 82 82 ALA H H 8.23 0.02 1 773 82 82 ALA HA H 4.36 0.02 1 774 82 82 ALA HB H 1.37 0.02 1 775 82 82 ALA C C 177.10 0.05 1 776 82 82 ALA CA C 52.22 0.05 1 777 82 82 ALA CB C 19.83 0.05 1 778 82 82 ALA N N 124.30 0.1 1 779 83 83 GLY H H 8.34 0.02 1 780 83 83 GLY HA2 H 3.49 0.02 1 781 83 83 GLY HA3 H 3.49 0.02 1 782 83 83 GLY C C 172.80 0.05 1 783 83 83 GLY CA C 45.28 0.05 1 784 83 83 GLY N N 109.90 0.1 1 785 84 84 GLU H H 8.51 0.02 1 786 84 84 GLU HA H 4.39 0.02 1 787 84 84 GLU HB2 H 1.90 0.02 1 788 84 84 GLU HB3 H 1.90 0.02 1 789 84 84 GLU HG2 H 2.23 0.02 2 790 84 84 GLU HG3 H 2.10 0.02 2 791 84 84 GLU C C 175.60 0.05 1 792 84 84 GLU CA C 55.10 0.05 1 793 84 84 GLU CB C 31.54 0.05 1 794 84 84 GLU CG C 35.45 0.05 1 795 84 84 GLU N N 122.90 0.1 1 796 85 85 LEU H H 8.65 0.02 1 797 85 85 LEU HA H 4.40 0.02 1 798 85 85 LEU HB2 H 1.83 0.02 2 799 85 85 LEU HB3 H 1.63 0.02 2 800 85 85 LEU HG H 1.42 0.02 1 801 85 85 LEU HD1 H 0.79 0.02 1 802 85 85 LEU HD2 H 0.79 0.02 1 803 85 85 LEU C C 176.40 0.05 1 804 85 85 LEU CA C 55.07 0.05 1 805 85 85 LEU CB C 41.51 0.05 1 806 85 85 LEU CG C 26.84 0.05 1 807 85 85 LEU CD1 C 24.60 0.05 1 808 85 85 LEU CD2 C 24.60 0.05 1 809 85 85 LEU N N 125.20 0.1 1 810 86 86 LYS H H 9.05 0.02 1 811 86 86 LYS HA H 4.26 0.02 1 812 86 86 LYS HB2 H 1.27 0.02 1 813 86 86 LYS HB3 H 1.27 0.02 1 814 86 86 LYS HG2 H 1.48 0.02 1 815 86 86 LYS HG3 H 1.48 0.02 1 816 86 86 LYS C C 176.00 0.05 1 817 86 86 LYS CA C 55.40 0.05 1 818 86 86 LYS CB C 32.55 0.05 1 819 86 86 LYS CG C 24.23 0.05 1 820 86 86 LYS CD C 27.75 0.05 1 821 86 86 LYS N N 127.80 0.1 1 822 87 87 ALA H H 7.54 0.02 1 823 87 87 ALA HA H 4.58 0.02 1 824 87 87 ALA HB H 1.06 0.02 1 825 87 87 ALA C C 174.70 0.05 1 826 87 87 ALA CA C 51.92 0.05 1 827 87 87 ALA CB C 22.33 0.05 1 828 87 87 ALA N N 118.90 0.1 1 829 88 88 THR H H 8.33 0.02 1 830 88 88 THR HA H 5.43 0.02 1 831 88 88 THR HB H 4.02 0.02 1 832 88 88 THR HG2 H 1.22 0.02 1 833 88 88 THR C C 173.80 0.05 1 834 88 88 THR CA C 61.02 0.05 1 835 88 88 THR CB C 72.74 0.05 1 836 88 88 THR CG2 C 22.15 0.05 1 837 88 88 THR N N 111.70 0.1 1 838 89 89 PHE H H 9.58 0.02 1 839 89 89 PHE HA H 4.74 0.02 1 840 89 89 PHE HB2 H 2.96 0.02 2 841 89 89 PHE HB3 H 2.57 0.02 2 842 89 89 PHE HD1 H 7.07 0.02 1 843 89 89 PHE HD2 H 7.07 0.02 1 844 89 89 PHE HE1 H 7.00 0.02 1 845 89 89 PHE HE2 H 7.00 0.02 1 846 89 89 PHE HZ H 7.07 0.02 1 847 89 89 PHE C C 172.60 0.05 1 848 89 89 PHE CA C 59.16 0.05 1 849 89 89 PHE CB C 42.66 0.05 1 850 89 89 PHE CD1 C 130.70 0.05 1 851 89 89 PHE CD2 C 130.70 0.05 1 852 89 89 PHE CE1 C 129.10 0.05 1 853 89 89 PHE CE2 C 129.10 0.05 1 854 89 89 PHE CZ C 127.10 0.05 1 855 89 89 PHE N N 124.30 0.1 1 856 90 90 ILE H H 7.87 0.02 1 857 90 90 ILE HA H 4.34 0.02 1 858 90 90 ILE HB H 1.59 0.02 1 859 90 90 ILE HG12 H 1.01 0.02 1 860 90 90 ILE HG13 H 1.01 0.02 1 861 90 90 ILE HG2 H 0.82 0.02 1 862 90 90 ILE C C 174.00 0.05 1 863 90 90 ILE CA C 60.72 0.05 1 864 90 90 ILE CB C 38.22 0.05 1 865 90 90 ILE CG1 C 27.35 0.05 1 866 90 90 ILE CG2 C 17.81 0.05 1 867 90 90 ILE N N 130.00 0.1 1 868 91 91 ASP H H 8.58 0.02 1 869 91 91 ASP HA H 4.95 0.02 1 870 91 91 ASP HB2 H 3.20 0.02 2 871 91 91 ASP HB3 H 2.80 0.02 2 872 91 91 ASP C C 175.30 0.05 1 873 91 91 ASP CA C 51.34 0.05 1 874 91 91 ASP CB C 43.71 0.05 1 875 91 91 ASP N N 128.90 0.1 1 876 92 92 THR H H 8.66 0.02 1 877 92 92 THR HA H 3.80 0.02 1 878 92 92 THR HB H 4.05 0.02 1 879 92 92 THR HG2 H 1.18 0.02 1 880 92 92 THR C C 175.30 0.05 1 881 92 92 THR CA C 65.22 0.05 1 882 92 92 THR CB C 68.68 0.05 1 883 92 92 THR CG2 C 22.14 0.05 1 884 92 92 THR N N 112.30 0.1 1 885 93 93 ASP H H 8.46 0.02 1 886 93 93 ASP HA H 4.75 0.02 1 887 93 93 ASP HB2 H 2.80 0.02 2 888 93 93 ASP HB3 H 2.67 0.02 2 889 93 93 ASP C C 175.70 0.05 1 890 93 93 ASP CA C 53.37 0.05 1 891 93 93 ASP CB C 41.80 0.05 1 892 93 93 ASP N N 116.10 0.1 1 893 94 94 LYS H H 7.45 0.02 1 894 94 94 LYS HA H 4.94 0.02 1 895 94 94 LYS HB2 H 1.56 0.02 2 896 94 94 LYS HB3 H 1.24 0.02 2 897 94 94 LYS HG2 H 1.40 0.02 1 898 94 94 LYS HG3 H 1.40 0.02 1 899 94 94 LYS HE2 H 2.84 0.02 1 900 94 94 LYS HE3 H 2.84 0.02 1 901 94 94 LYS C C 173.40 0.05 1 902 94 94 LYS CA C 54.66 0.05 1 903 94 94 LYS CB C 38.33 0.05 1 904 94 94 LYS CG C 24.91 0.05 1 905 94 94 LYS CD C 29.37 0.05 1 906 94 94 LYS CE C 42.23 0.05 1 907 94 94 LYS N N 121.30 0.1 1 908 95 95 VAL H H 8.54 0.02 1 909 95 95 VAL HA H 4.88 0.02 1 910 95 95 VAL HB H 1.84 0.02 1 911 95 95 VAL HG1 H 0.74 0.02 1 912 95 95 VAL HG2 H 0.74 0.02 1 913 95 95 VAL C C 172.60 0.05 1 914 95 95 VAL CA C 59.43 0.05 1 915 95 95 VAL CB C 34.00 0.05 1 916 95 95 VAL CG1 C 21.86 0.05 2 917 95 95 VAL CG2 C 21.56 0.05 2 918 95 95 VAL N N 115.90 0.1 1 919 96 96 TYR H H 9.03 0.02 1 920 96 96 TYR HA H 5.68 0.02 1 921 96 96 TYR HB2 H 3.25 0.02 2 922 96 96 TYR HB3 H 2.98 0.02 2 923 96 96 TYR HD1 H 7.07 0.02 1 924 96 96 TYR HD2 H 7.07 0.02 1 925 96 96 TYR HE1 H 6.57 0.02 1 926 96 96 TYR HE2 H 6.57 0.02 1 927 96 96 TYR C C 176.20 0.05 1 928 96 96 TYR CA C 55.96 0.05 1 929 96 96 TYR CB C 42.38 0.05 1 930 96 96 TYR CD1 C 133.30 0.05 1 931 96 96 TYR CD2 C 133.30 0.05 1 932 96 96 TYR CE1 C 118.00 0.05 1 933 96 96 TYR CE2 C 118.00 0.05 1 934 96 96 TYR N N 121.80 0.1 1 935 97 97 VAL H H 9.64 0.02 1 936 97 97 VAL HA H 5.19 0.02 1 937 97 97 VAL HB H 1.97 0.02 1 938 97 97 VAL HG1 H 0.90 0.02 2 939 97 97 VAL HG2 H 0.66 0.02 2 940 97 97 VAL C C 172.30 0.05 1 941 97 97 VAL CA C 58.71 0.05 1 942 97 97 VAL CB C 35.44 0.05 1 943 97 97 VAL CG1 C 22.14 0.05 2 944 97 97 VAL CG2 C 18.68 0.05 2 945 97 97 VAL N N 114.80 0.1 1 946 98 98 LEU H H 8.14 0.02 1 947 98 98 LEU HA H 4.60 0.02 1 948 98 98 LEU HB2 H 0.80 0.02 2 949 98 98 LEU HB3 H -0.77 0.02 2 950 98 98 LEU HG H 0.36 0.02 1 951 98 98 LEU HD1 H -0.11 0.02 1 952 98 98 LEU HD2 H -0.11 0.02 1 953 98 98 LEU C C 174.80 0.05 1 954 98 98 LEU CA C 52.50 0.05 1 955 98 98 LEU CB C 42.67 0.05 1 956 98 98 LEU CG C 26.03 0.05 1 957 98 98 LEU CD1 C 24.46 0.05 1 958 98 98 LEU CD2 C 24.46 0.05 1 959 98 98 LEU N N 124.80 0.1 1 960 99 99 LEU H H 9.09 0.02 1 961 99 99 LEU HA H 4.92 0.02 1 962 99 99 LEU HB2 H 1.43 0.02 2 963 99 99 LEU HB3 H 1.28 0.02 2 964 99 99 LEU HD1 H 0.71 0.02 1 965 99 99 LEU HD2 H 0.71 0.02 1 966 99 99 LEU C C 174.70 0.05 1 967 99 99 LEU CA C 53.08 0.05 1 968 99 99 LEU CB C 45.84 0.05 1 969 99 99 LEU CG C 27.05 0.05 1 970 99 99 LEU CD1 C 25.33 0.05 1 971 99 99 LEU CD2 C 25.33 0.05 1 972 99 99 LEU N N 127.80 0.1 1 973 100 100 ARG H H 8.63 0.02 1 974 100 100 ARG HA H 5.21 0.02 1 975 100 100 ARG HB2 H 1.86 0.02 1 976 100 100 ARG HB3 H 1.86 0.02 1 977 100 100 ARG HG2 H 1.38 0.02 1 978 100 100 ARG HG3 H 1.38 0.02 1 979 100 100 ARG HD2 H 3.03 0.02 1 980 100 100 ARG HD3 H 3.03 0.02 1 981 100 100 ARG C C 175.60 0.05 1 982 100 100 ARG CA C 54.81 0.05 1 983 100 100 ARG CB C 32.26 0.05 1 984 100 100 ARG CG C 27.35 0.05 1 985 100 100 ARG CD C 43.76 0.05 1 986 100 100 ARG N N 123.20 0.1 1 987 101 101 ILE H H 9.36 0.02 1 988 101 101 ILE HA H 4.65 0.02 1 989 101 101 ILE HB H 1.73 0.02 1 990 101 101 ILE HG12 H 1.35 0.02 2 991 101 101 ILE HG13 H 1.12 0.02 2 992 101 101 ILE HG2 H 0.74 0.02 1 993 101 101 ILE C C 175.00 0.05 1 994 101 101 ILE CA C 58.57 0.05 1 995 101 101 ILE CB C 40.94 0.05 1 996 101 101 ILE CG1 C 27.78 0.05 1 997 101 101 ILE CG2 C 18.40 0.05 1 998 101 101 ILE CD1 C 12.75 0.05 1 999 101 101 ILE N N 127.90 0.1 1 1000 102 102 THR H H 8.71 0.02 1 1001 102 102 THR HA H 4.82 0.02 1 1002 102 102 THR HB H 3.93 0.02 1 1003 102 102 THR HG2 H 1.04 0.02 1 1004 102 102 THR C C 172.90 0.05 1 1005 102 102 THR CA C 62.03 0.05 1 1006 102 102 THR CB C 69.84 0.05 1 1007 102 102 THR CG2 C 21.42 0.05 1 1008 102 102 THR N N 122.20 0.1 1 1009 103 103 LYS H H 9.00 0.02 1 1010 103 103 LYS HA H 4.73 0.02 1 1011 103 103 LYS HB2 H 1.51 0.02 1 1012 103 103 LYS HB3 H 1.51 0.02 1 1013 103 103 LYS HG2 H 1.03 0.02 1 1014 103 103 LYS HG3 H 1.03 0.02 1 1015 103 103 LYS HD2 H 1.22 0.02 1 1016 103 103 LYS HD3 H 1.22 0.02 1 1017 103 103 LYS C C 174.80 0.05 1 1018 103 103 LYS CA C 54.51 0.05 1 1019 103 103 LYS CB C 34.57 0.05 1 1020 103 103 LYS CG C 23.93 0.05 1 1021 103 103 LYS CD C 29.06 0.05 1 1022 103 103 LYS CE C 41.80 0.05 1 1023 103 103 LYS N N 128.50 0.1 1 1024 104 104 LYS H H 8.64 0.02 1 1025 104 104 LYS HA H 4.43 0.02 1 1026 104 104 LYS HB2 H 1.72 0.02 1 1027 104 104 LYS HB3 H 1.72 0.02 1 1028 104 104 LYS HG2 H 1.27 0.02 1 1029 104 104 LYS HG3 H 1.27 0.02 1 1030 104 104 LYS HD2 H 1.56 0.02 1 1031 104 104 LYS HD3 H 1.56 0.02 1 1032 104 104 LYS HE2 H 2.87 0.02 1 1033 104 104 LYS HE3 H 2.87 0.02 1 1034 104 104 LYS C C 175.90 0.05 1 1035 104 104 LYS CA C 55.37 0.05 1 1036 104 104 LYS CB C 34.15 0.05 1 1037 104 104 LYS CG C 24.74 0.05 1 1038 104 104 LYS CD C 27.02 0.05 1 1039 104 104 LYS CE C 41.66 0.05 1 1040 104 104 LYS N N 126.30 0.1 1 1041 105 105 HIS H H 8.95 0.02 1 1042 105 105 HIS HA H 4.63 0.02 1 1043 105 105 HIS HB2 H 3.14 0.02 1 1044 105 105 HIS HB3 H 3.14 0.02 1 1045 105 105 HIS C C 174.10 0.05 1 1046 105 105 HIS CA C 55.66 0.05 1 1047 105 105 HIS CB C 28.79 0.05 1 1048 105 105 HIS N N 123.10 0.1 1 1049 106 106 VAL H H 8.11 0.02 1 1050 106 106 VAL HA H 3.99 0.02 1 1051 106 106 VAL HB H 1.89 0.02 1 1052 106 106 VAL HG1 H 0.79 0.02 1 1053 106 106 VAL HG2 H 0.79 0.02 1 1054 106 106 VAL C C 175.00 0.05 1 1055 106 106 VAL CA C 61.74 0.05 1 1056 106 106 VAL CB C 32.84 0.05 1 1057 106 106 VAL CG1 C 20.99 0.05 2 1058 106 106 VAL CG2 C 20.40 0.05 2 1059 106 106 VAL N N 124.90 0.1 1 1060 107 107 ALA H H 8.31 0.02 1 1061 107 107 ALA HA H 4.25 0.02 1 1062 107 107 ALA HB H 1.32 0.02 1 1063 107 107 ALA C C 177.30 0.05 1 1064 107 107 ALA CA C 52.11 0.05 1 1065 107 107 ALA CB C 19.37 0.05 1 1066 107 107 ALA N N 128.60 0.1 1 1067 108 108 LEU H H 8.16 0.02 1 1068 108 108 LEU HA H 4.27 0.02 1 1069 108 108 LEU HB2 H 1.56 0.02 1 1070 108 108 LEU HB3 H 1.56 0.02 1 1071 108 108 LEU HD1 H 0.85 0.02 1 1072 108 108 LEU HD2 H 0.85 0.02 1 1073 108 108 LEU C C 177.20 0.05 1 1074 108 108 LEU CA C 54.93 0.05 1 1075 108 108 LEU CB C 42.37 0.05 1 1076 108 108 LEU CG C 26.93 0.05 1 1077 108 108 LEU CD1 C 24.72 0.05 2 1078 108 108 LEU CD2 C 23.32 0.05 2 1079 108 108 LEU N N 122.20 0.1 1 1080 109 109 MET H H 8.31 0.02 1 1081 109 109 MET HA H 4.41 0.02 1 1082 109 109 MET HB2 H 2.00 0.02 1 1083 109 109 MET HB3 H 2.00 0.02 1 1084 109 109 MET HG2 H 2.50 0.02 1 1085 109 109 MET HG3 H 2.50 0.02 1 1086 109 109 MET C C 175.80 0.05 1 1087 109 109 MET CA C 55.47 0.05 1 1088 109 109 MET CB C 32.67 0.05 1 1089 109 109 MET CG C 31.86 0.05 1 1090 109 109 MET N N 120.90 0.1 1 1091 110 110 ASN H H 8.41 0.02 1 1092 110 110 ASN HA H 4.64 0.02 1 1093 110 110 ASN HB2 H 2.76 0.02 1 1094 110 110 ASN HB3 H 2.76 0.02 1 1095 110 110 ASN HD21 H 7.58 0.02 1 1096 110 110 ASN HD22 H 6.84 0.02 1 1097 110 110 ASN C C 174.20 0.05 1 1098 110 110 ASN CA C 53.36 0.05 1 1099 110 110 ASN CB C 38.62 0.05 1 1100 110 110 ASN N N 119.80 0.1 1 1101 110 110 ASN ND2 N 113.50 0.1 1 1102 111 111 GLU H H 7.87 0.02 1 1103 111 111 GLU HA H 4.17 0.02 1 1104 111 111 GLU HB2 H 1.99 0.02 1 1105 111 111 GLU HB3 H 1.99 0.02 1 1106 111 111 GLU CA C 56.96 0.05 1 1107 111 111 GLU CB C 29.89 0.05 1 1108 111 111 GLU N N 125.10 0.1 1 stop_ save_