data_7266 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for protein NE1680 from Nitrosomonas europaea: Northeast Structural Genomics Consortium target NeT5 ; _BMRB_accession_number 7266 _BMRB_flat_file_name bmr7266.str _Entry_type original _Submission_date 2006-08-15 _Accession_date 2006-08-16 _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 Cort John R. . 2 Yee Adelinda . . 3 Arrowsmith Cheryl H. . 4 Kennedy Michaeal A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 487 "13C chemical shifts" 362 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-09-05 original author . stop_ _Original_release_date 2006-09-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chemical shift assignments for protein NE1680 from Nitrosomonas europaea: Northeast Structural Genomics Consortium target NeT5 ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Ramelot Theresa A. . 3 Yee Adelinda . . 4 Arrowsmith Cheryl H. . 5 Kennedy Michaeal A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NE1680 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NE1680 $NE1680 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function unknown stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NE1680 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NE1680 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function unknown stop_ _Details ; The native protein is 85 residues in length, the construct has a total of 24 additional, non-native, residues. ; ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GHMQIHVYDTYVKAKDGHVM HFDVFTDVRDDKKAIEFAKQ WLSSIGEEGATVTSEECRFC HSEKAPDEVIEAIKQNGYFI YKMEGCNGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -21 MET 2 -20 GLY 3 -19 SER 4 -18 SER 5 -17 HIS 6 -16 HIS 7 -15 HIS 8 -14 HIS 9 -13 HIS 10 -12 HIS 11 -11 SER 12 -10 SER 13 -9 GLY 14 -8 ARG 15 -7 GLU 16 -6 ASN 17 -5 LEU 18 -4 TYR 19 -3 PHE 20 -2 GLN 21 -1 GLY 22 0 HIS 23 1 MET 24 2 GLN 25 3 ILE 26 4 HIS 27 5 VAL 28 6 TYR 29 7 ASP 30 8 THR 31 9 TYR 32 10 VAL 33 11 LYS 34 12 ALA 35 13 LYS 36 14 ASP 37 15 GLY 38 16 HIS 39 17 VAL 40 18 MET 41 19 HIS 42 20 PHE 43 21 ASP 44 22 VAL 45 23 PHE 46 24 THR 47 25 ASP 48 26 VAL 49 27 ARG 50 28 ASP 51 29 ASP 52 30 LYS 53 31 LYS 54 32 ALA 55 33 ILE 56 34 GLU 57 35 PHE 58 36 ALA 59 37 LYS 60 38 GLN 61 39 TRP 62 40 LEU 63 41 SER 64 42 SER 65 43 ILE 66 44 GLY 67 45 GLU 68 46 GLU 69 47 GLY 70 48 ALA 71 49 THR 72 50 VAL 73 51 THR 74 52 SER 75 53 GLU 76 54 GLU 77 55 CYS 78 56 ARG 79 57 PHE 80 58 CYS 81 59 HIS 82 60 SER 83 61 GLU 84 62 LYS 85 63 ALA 86 64 PRO 87 65 ASP 88 66 GLU 89 67 VAL 90 68 ILE 91 69 GLU 92 70 ALA 93 71 ILE 94 72 LYS 95 73 GLN 96 74 ASN 97 75 GLY 98 76 TYR 99 77 PHE 100 78 ILE 101 79 TYR 102 80 LYS 103 81 MET 104 82 GLU 105 83 GLY 106 84 CYS 107 85 ASN 108 86 GLY 109 87 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 2HFQ "Nmr Structure Of Protein Ne1680 From Nitrosomonas Europaea: Northeast Structural Genomics Consortium Target Net5" 100.00 109 100.00 100.00 1.38e-74 EMBL CAD85591 "conserved hypothetical protein [Nitrosomonas europaea ATCC 19718]" 77.98 85 98.82 100.00 2.23e-55 REF NP_841712 "hypothetical protein NE1680 [Nitrosomonas europaea ATCC 19718]" 77.98 85 98.82 100.00 2.23e-55 REF WP_011112234 "hypothetical protein [Nitrosomonas europaea]" 77.98 85 98.82 100.00 2.23e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NE1680 'Nitrosomonas europaea' 915 Eubacteria 'Not applicable' Nitrosomonas europaea 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 $NE1680 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NE1680 1 mM '[U-13C; U-15N]' NaCl 450 mM . MOPS 10 mM . 'sodium azide' 0.01 'w/v %' . H2O 90 'v/v %' . D2O 10 'v/v %' . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HCCH-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_CC-NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name CC-NH-TOCSY _Sample_label $sample_1 save_ save_HC-NH-NOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HC-NH-NOCSY _Sample_label $sample_1 save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_HBCBCGCDHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_CBCACOCAHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _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_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _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_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _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_CC-NH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name CC-NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HC-NH-NOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HC-NH-NOCSY _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_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBCBCGCDHD _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACOCAHA _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _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 6.5 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details 'referenced to external DSS' 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_ _Experiment_label '1H15N HSQC' '1H13C HSQC' HNCACB CBCACONH HCCH-COSY HCCH-TOCSY CC-NH-TOCSY HC-NH-NOCSY HNCO HNHA HBCBCGCDHD CBCACOCAHA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name NE1680 _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 23 MET H H 8.45 0.02 1 2 1 23 MET HA H 4.27 0.02 1 3 1 23 MET HB2 H 1.84 0.02 2 4 1 23 MET HB3 H 2.00 0.02 2 5 1 23 MET HG2 H 2.19 0.02 2 6 1 23 MET HG3 H 2.42 0.02 2 7 1 23 MET HE H 1.99 0.02 1 8 1 23 MET C C 174.6 0.2 1 9 1 23 MET CA C 56.0 0.2 1 10 1 23 MET CB C 34.4 0.2 1 11 1 23 MET CG C 31.7 0.2 1 12 1 23 MET CE C 16.8 0.2 1 13 1 23 MET N N 123.1 0.2 1 14 2 24 GLN H H 8.50 0.02 1 15 2 24 GLN HA H 4.48 0.02 1 16 2 24 GLN HB2 H 1.76 0.02 2 17 2 24 GLN HB3 H 1.84 0.02 2 18 2 24 GLN HG2 H 1.94 0.02 2 19 2 24 GLN HG3 H 2.05 0.02 2 20 2 24 GLN HE21 H 6.73 0.02 2 21 2 24 GLN HE22 H 7.31 0.02 2 22 2 24 GLN C C 175.2 0.2 1 23 2 24 GLN CA C 55.0 0.2 1 24 2 24 GLN CB C 30.5 0.2 1 25 2 24 GLN CG C 33.7 0.2 1 26 2 24 GLN N N 125.9 0.2 1 27 2 24 GLN NE2 N 110.9 0.2 1 28 3 25 ILE H H 8.74 0.02 1 29 3 25 ILE HA H 4.76 0.02 1 30 3 25 ILE HB H 1.62 0.02 1 31 3 25 ILE HG12 H 0.53 0.02 2 32 3 25 ILE HG13 H 0.92 0.02 2 33 3 25 ILE HG2 H 0.57 0.02 1 34 3 25 ILE HD1 H -0.08 0.02 1 35 3 25 ILE C C 173.5 0.2 1 36 3 25 ILE CA C 58.0 0.2 1 37 3 25 ILE CB C 41.9 0.2 1 38 3 25 ILE CG1 C 26.4 0.2 1 39 3 25 ILE CG2 C 20.3 0.2 1 40 3 25 ILE CD1 C 14.2 0.2 1 41 3 25 ILE N N 115.7 0.2 1 42 4 26 HIS H H 8.89 0.02 1 43 4 26 HIS HA H 4.72 0.02 1 44 4 26 HIS HB2 H 2.87 0.02 2 45 4 26 HIS HB3 H 3.22 0.02 2 46 4 26 HIS HD2 H 6.46 0.02 1 47 4 26 HIS C C 173.5 0.2 1 48 4 26 HIS CA C 55.6 0.2 1 49 4 26 HIS CB C 32.5 0.2 1 50 4 26 HIS N N 122.2 0.2 1 51 5 27 VAL H H 8.46 0.02 1 52 5 27 VAL HA H 4.51 0.02 1 53 5 27 VAL HB H 1.22 0.02 1 54 5 27 VAL HG1 H 0.70 0.02 1 55 5 27 VAL HG2 H 0.15 0.02 1 56 5 27 VAL C C 174.1 0.2 1 57 5 27 VAL CA C 62.8 0.2 1 58 5 27 VAL CB C 32.6 0.2 1 59 5 27 VAL CG1 C 21.1 0.2 1 60 5 27 VAL CG2 C 20.1 0.2 1 61 5 27 VAL N N 122.2 0.2 1 62 6 28 TYR H H 9.32 0.02 1 63 6 28 TYR HA H 4.72 0.02 1 64 6 28 TYR HB2 H 2.67 0.02 2 65 6 28 TYR HB3 H 2.96 0.02 2 66 6 28 TYR HD1 H 6.82 0.02 3 67 6 28 TYR HD2 H 7.36 0.02 3 68 6 28 TYR HE1 H 6.98 0.02 3 69 6 28 TYR C C 175.9 0.2 1 70 6 28 TYR CA C 57.2 0.2 1 71 6 28 TYR CB C 39.0 0.2 1 72 6 28 TYR CD1 C 133.3 0.2 3 73 6 28 TYR CE1 C 117.1 0.2 3 74 6 28 TYR N N 126.9 0.2 1 75 7 29 ASP H H 8.73 0.02 1 76 7 29 ASP HA H 5.05 0.02 1 77 7 29 ASP HB2 H 2.59 0.02 2 78 7 29 ASP HB3 H 2.90 0.02 2 79 7 29 ASP C C 176.7 0.2 1 80 7 29 ASP CA C 54.6 0.2 1 81 7 29 ASP CB C 43.1 0.2 1 82 7 29 ASP N N 128.9 0.2 1 83 8 30 THR H H 8.58 0.02 1 84 8 30 THR HA H 5.69 0.02 1 85 8 30 THR HB H 2.63 0.02 1 86 8 30 THR HG2 H 0.62 0.02 1 87 8 30 THR C C 172.4 0.2 1 88 8 30 THR CA C 62.0 0.2 1 89 8 30 THR CB C 69.0 0.2 1 90 8 30 THR CG2 C 22.4 0.2 1 91 8 30 THR N N 125.0 0.2 1 92 9 31 TYR H H 8.32 0.02 1 93 9 31 TYR HA H 5.41 0.02 1 94 9 31 TYR HB2 H 2.55 0.02 2 95 9 31 TYR HB3 H 2.80 0.02 2 96 9 31 TYR HD1 H 6.91 0.02 3 97 9 31 TYR HE1 H 6.43 0.02 3 98 9 31 TYR C C 175.9 0.2 1 99 9 31 TYR CA C 56.8 0.2 1 100 9 31 TYR CB C 41.1 0.2 1 101 9 31 TYR CD1 C 132.7 0.2 3 102 9 31 TYR CE1 C 117.6 0.2 3 103 9 31 TYR N N 125.8 0.2 1 104 10 32 VAL H H 8.89 0.02 1 105 10 32 VAL HA H 4.73 0.02 1 106 10 32 VAL HB H 1.98 0.02 1 107 10 32 VAL HG1 H 0.93 0.02 1 108 10 32 VAL HG2 H 1.01 0.02 1 109 10 32 VAL C C 174.2 0.2 1 110 10 32 VAL CA C 59.3 0.2 1 111 10 32 VAL CB C 37.0 0.2 1 112 10 32 VAL CG1 C 22.1 0.2 1 113 10 32 VAL CG2 C 22.6 0.2 1 114 10 32 VAL N N 118.5 0.2 1 115 11 33 LYS H H 8.50 0.02 1 116 11 33 LYS HA H 4.44 0.02 1 117 11 33 LYS HB2 H 1.61 0.02 2 118 11 33 LYS HB3 H 1.69 0.02 2 119 11 33 LYS HG2 H 1.35 0.02 2 120 11 33 LYS HG3 H 1.39 0.02 2 121 11 33 LYS HD2 H 1.64 0.02 2 122 11 33 LYS HD3 H 1.67 0.02 2 123 11 33 LYS HE2 H 2.95 0.02 2 124 11 33 LYS HE3 H 2.97 0.02 2 125 11 33 LYS C C 175.5 0.2 1 126 11 33 LYS CA C 56.0 0.2 1 127 11 33 LYS CB C 32.8 0.2 1 128 11 33 LYS CG C 24.5 0.2 1 129 11 33 LYS CD C 29.0 0.2 1 130 11 33 LYS CE C 42.1 0.2 1 131 11 33 LYS N N 125.0 0.2 1 132 12 34 ALA H H 8.67 0.02 1 133 12 34 ALA HA H 4.14 0.02 1 134 12 34 ALA HB H 1.20 0.02 1 135 12 34 ALA C C 179.3 0.2 1 136 12 34 ALA CA C 51.3 0.2 1 137 12 34 ALA CB C 20.6 0.2 1 138 12 34 ALA N N 128.7 0.2 1 139 13 35 LYS H H 10.52 0.02 1 140 13 35 LYS HA H 3.99 0.02 1 141 13 35 LYS HB2 H 1.90 0.02 2 142 13 35 LYS HB3 H 1.97 0.02 2 143 13 35 LYS HG2 H 1.50 0.02 2 144 13 35 LYS HG3 H 1.63 0.02 2 145 13 35 LYS HD2 H 1.68 0.02 2 146 13 35 LYS HD3 H 1.70 0.02 2 147 13 35 LYS HE2 H 2.97 0.02 2 148 13 35 LYS HE3 H 2.99 0.02 2 149 13 35 LYS C C 178.3 0.2 1 150 13 35 LYS CA C 59.9 0.2 1 151 13 35 LYS CB C 31.8 0.2 1 152 13 35 LYS CG C 24.3 0.2 1 153 13 35 LYS CD C 29.4 0.2 1 154 13 35 LYS CE C 42.3 0.2 1 155 13 35 LYS N N 125.5 0.2 1 156 14 36 ASP H H 8.23 0.02 1 157 14 36 ASP HA H 4.55 0.02 1 158 14 36 ASP HB2 H 2.67 0.02 2 159 14 36 ASP HB3 H 3.20 0.02 2 160 14 36 ASP C C 177.4 0.2 1 161 14 36 ASP CA C 53.5 0.2 1 162 14 36 ASP CB C 39.8 0.2 1 163 14 36 ASP N N 116.1 0.2 1 164 15 37 GLY H H 8.31 0.02 1 165 15 37 GLY HA2 H 3.50 0.02 2 166 15 37 GLY HA3 H 4.45 0.02 2 167 15 37 GLY C C 174.2 0.2 1 168 15 37 GLY CA C 45.2 0.2 1 169 15 37 GLY N N 108.4 0.2 1 170 16 38 HIS H H 8.02 0.02 1 171 16 38 HIS HA H 4.86 0.02 1 172 16 38 HIS HB2 H 3.07 0.02 2 173 16 38 HIS HB3 H 3.59 0.02 2 174 16 38 HIS HD2 H 7.18 0.02 1 175 16 38 HIS C C 172.4 0.2 1 176 16 38 HIS CA C 55.3 0.2 1 177 16 38 HIS CB C 28.3 0.2 1 178 16 38 HIS CD2 C 121.0 0.2 1 179 16 38 HIS N N 119.7 0.2 1 180 17 39 VAL H H 8.62 0.02 1 181 17 39 VAL HA H 4.28 0.02 1 182 17 39 VAL HB H 2.00 0.02 1 183 17 39 VAL HG1 H 0.97 0.02 1 184 17 39 VAL HG2 H 0.98 0.02 1 185 17 39 VAL C C 176.0 0.2 1 186 17 39 VAL CA C 62.7 0.2 1 187 17 39 VAL CB C 32.9 0.2 1 188 17 39 VAL CG1 C 21.8 0.2 1 189 17 39 VAL CG2 C 22.3 0.2 1 190 17 39 VAL N N 122.2 0.2 1 191 18 40 MET H H 9.36 0.02 1 192 18 40 MET HA H 4.78 0.02 1 193 18 40 MET HB2 H 2.27 0.02 2 194 18 40 MET HB3 H 2.16 0.02 2 195 18 40 MET HG2 H 2.11 0.02 2 196 18 40 MET HG3 H 2.57 0.02 2 197 18 40 MET HE H 1.94 0.02 1 198 18 40 MET C C 173.5 0.2 1 199 18 40 MET CA C 54.9 0.2 1 200 18 40 MET CB C 35.5 0.2 1 201 18 40 MET CG C 31.4 0.2 1 202 18 40 MET CE C 17.1 0.2 1 203 18 40 MET N N 126.8 0.2 1 204 19 41 HIS H H 9.10 0.02 1 205 19 41 HIS HA H 5.70 0.02 1 206 19 41 HIS HB2 H 2.60 0.02 2 207 19 41 HIS HB3 H 3.51 0.02 2 208 19 41 HIS HD2 H 6.53 0.02 1 209 19 41 HIS C C 172.4 0.2 1 210 19 41 HIS CA C 51.1 0.2 1 211 19 41 HIS CB C 31.1 0.2 1 212 19 41 HIS CD2 C 120.3 0.2 1 213 19 41 HIS N N 122.4 0.2 1 214 20 42 PHE H H 8.76 0.02 1 215 20 42 PHE HA H 4.66 0.02 1 216 20 42 PHE HB2 H 2.43 0.02 2 217 20 42 PHE HB3 H 3.07 0.02 2 218 20 42 PHE HD1 H 6.65 0.02 3 219 20 42 PHE HE1 H 7.06 0.02 3 220 20 42 PHE HZ H 7.12 0.02 1 221 20 42 PHE C C 171.9 0.2 1 222 20 42 PHE CA C 55.5 0.2 1 223 20 42 PHE CB C 40.4 0.2 1 224 20 42 PHE CD1 C 133.4 0.2 3 225 20 42 PHE CE1 C 129.9 0.2 3 226 20 42 PHE CZ C 128.7 0.2 1 227 20 42 PHE N N 123.1 0.2 1 228 21 43 ASP H H 9.02 0.02 1 229 21 43 ASP HA H 6.08 0.02 1 230 21 43 ASP HB2 H 2.58 0.02 2 231 21 43 ASP HB3 H 2.64 0.02 2 232 21 43 ASP C C 176.0 0.2 1 233 21 43 ASP CA C 51.4 0.2 1 234 21 43 ASP CB C 43.2 0.2 1 235 21 43 ASP N N 116.1 0.2 1 236 22 44 VAL H H 9.20 0.02 1 237 22 44 VAL HA H 4.57 0.02 1 238 22 44 VAL HB H 2.24 0.02 1 239 22 44 VAL HG1 H 1.06 0.02 1 240 22 44 VAL HG2 H 1.04 0.02 1 241 22 44 VAL C C 175.9 0.2 1 242 22 44 VAL CA C 61.8 0.2 1 243 22 44 VAL CB C 33.7 0.2 1 244 22 44 VAL CG1 C 21.8 0.2 1 245 22 44 VAL CG2 C 20.7 0.2 1 246 22 44 VAL N N 121.5 0.2 1 247 23 45 PHE H H 9.64 0.02 1 248 23 45 PHE HA H 6.20 0.02 1 249 23 45 PHE HB2 H 2.90 0.02 2 250 23 45 PHE HB3 H 3.64 0.02 2 251 23 45 PHE HD1 H 7.00 0.02 3 252 23 45 PHE HE1 H 7.15 0.02 3 253 23 45 PHE C C 176.4 0.2 1 254 23 45 PHE CA C 52.7 0.2 1 255 23 45 PHE CB C 40.4 0.2 1 256 23 45 PHE CD1 C 129.7 0.2 3 257 23 45 PHE CE1 C 131.3 0.2 3 258 23 45 PHE N N 126.6 0.2 1 259 24 46 THR H H 9.40 0.02 1 260 24 46 THR HA H 5.16 0.02 1 261 24 46 THR HB H 4.89 0.02 1 262 24 46 THR HG2 H 1.55 0.02 1 263 24 46 THR C C 173.3 0.2 1 264 24 46 THR CA C 60.8 0.2 1 265 24 46 THR CB C 70.9 0.2 1 266 24 46 THR CG2 C 21.5 0.2 1 267 24 46 THR N N 112.9 0.2 1 268 25 47 ASP H H 8.89 0.02 1 269 25 47 ASP HA H 5.02 0.02 1 270 25 47 ASP HB2 H 2.58 0.02 2 271 25 47 ASP HB3 H 3.11 0.02 2 272 25 47 ASP C C 175.8 0.2 1 273 25 47 ASP CA C 54.2 0.2 1 274 25 47 ASP CB C 40.5 0.2 1 275 25 47 ASP N N 118.7 0.2 1 276 26 48 VAL H H 7.68 0.02 1 277 26 48 VAL HA H 4.37 0.02 1 278 26 48 VAL HB H 2.07 0.02 1 279 26 48 VAL HG1 H 0.96 0.02 1 280 26 48 VAL HG2 H 1.00 0.02 1 281 26 48 VAL CA C 60.4 0.2 1 282 26 48 VAL CB C 35.1 0.2 1 283 26 48 VAL CG1 C 21.0 0.2 1 284 26 48 VAL CG2 C 20.4 0.2 1 285 26 48 VAL N N 117.2 0.2 1 286 27 49 ARG HA H 4.03 0.02 1 287 27 49 ARG HB2 H 0.19 0.02 2 288 27 49 ARG HB3 H 1.49 0.02 2 289 27 49 ARG HG2 H 0.91 0.02 2 290 27 49 ARG HG3 H 1.10 0.02 2 291 27 49 ARG HD2 H 2.25 0.02 2 292 27 49 ARG HD3 H 2.27 0.02 2 293 27 49 ARG C C 174.0 0.2 1 294 27 49 ARG CA C 54.9 0.2 1 295 27 49 ARG CB C 26.9 0.2 1 296 27 49 ARG CG C 26.6 0.2 1 297 27 49 ARG CD C 42.2 0.2 1 298 28 50 ASP H H 7.13 0.02 1 299 28 50 ASP HA H 4.56 0.02 1 300 28 50 ASP HB2 H 2.47 0.02 2 301 28 50 ASP HB3 H 2.65 0.02 2 302 28 50 ASP C C 175.3 0.2 1 303 28 50 ASP CA C 54.1 0.2 1 304 28 50 ASP CB C 41.6 0.2 1 305 28 50 ASP N N 127.6 0.2 1 306 29 51 ASP H H 9.00 0.02 1 307 29 51 ASP HA H 4.26 0.02 1 308 29 51 ASP HB2 H 2.70 0.02 2 309 29 51 ASP HB3 H 3.09 0.02 2 310 29 51 ASP C C 177.4 0.2 1 311 29 51 ASP CA C 57.2 0.2 1 312 29 51 ASP CB C 39.7 0.2 1 313 29 51 ASP N N 128.0 0.2 1 314 30 52 LYS H H 7.86 0.02 1 315 30 52 LYS HA H 3.98 0.02 1 316 30 52 LYS HB2 H 1.78 0.02 2 317 30 52 LYS HB3 H 1.87 0.02 2 318 30 52 LYS HG2 H 1.36 0.02 2 319 30 52 LYS HG3 H 1.53 0.02 2 320 30 52 LYS HD2 H 1.66 0.02 2 321 30 52 LYS HD3 H 1.69 0.02 2 322 30 52 LYS HE2 H 2.98 0.02 2 323 30 52 LYS HE3 H 3.00 0.02 2 324 30 52 LYS C C 179.6 0.2 1 325 30 52 LYS CA C 59.1 0.2 1 326 30 52 LYS CB C 32.1 0.2 1 327 30 52 LYS CG C 25.1 0.2 1 328 30 52 LYS CD C 28.8 0.2 1 329 30 52 LYS CE C 42.2 0.2 1 330 30 52 LYS N N 117.5 0.2 1 331 31 53 LYS H H 7.69 0.02 1 332 31 53 LYS HA H 3.55 0.02 1 333 31 53 LYS HB2 H 1.35 0.02 2 334 31 53 LYS HB3 H 1.49 0.02 2 335 31 53 LYS HG2 H 1.04 0.02 2 336 31 53 LYS HG3 H 1.06 0.02 2 337 31 53 LYS HD2 H 1.43 0.02 2 338 31 53 LYS HD3 H 1.51 0.02 2 339 31 53 LYS HE2 H 2.80 0.02 2 340 31 53 LYS HE3 H 2.84 0.02 2 341 31 53 LYS C C 177.1 0.2 1 342 31 53 LYS CA C 58.0 0.2 1 343 31 53 LYS CB C 31.4 0.2 1 344 31 53 LYS CG C 24.4 0.2 1 345 31 53 LYS CD C 28.4 0.2 1 346 31 53 LYS CE C 41.9 0.2 1 347 31 53 LYS N N 121.7 0.2 1 348 32 54 ALA H H 7.49 0.02 1 349 32 54 ALA HA H 3.59 0.02 1 350 32 54 ALA HB H 0.36 0.02 1 351 32 54 ALA C C 178.6 0.2 1 352 32 54 ALA CA C 56.1 0.2 1 353 32 54 ALA CB C 16.1 0.2 1 354 32 54 ALA N N 119.5 0.2 1 355 33 55 ILE H H 6.82 0.02 1 356 33 55 ILE HA H 3.44 0.02 1 357 33 55 ILE HB H 1.79 0.02 1 358 33 55 ILE HG12 H 0.68 0.02 2 359 33 55 ILE HG13 H 1.73 0.02 2 360 33 55 ILE HG2 H 0.79 0.02 1 361 33 55 ILE HD1 H 0.84 0.02 1 362 33 55 ILE C C 177.4 0.2 1 363 33 55 ILE CA C 65.2 0.2 1 364 33 55 ILE CB C 38.7 0.2 1 365 33 55 ILE CG1 C 30.8 0.2 1 366 33 55 ILE CG2 C 17.5 0.2 1 367 33 55 ILE CD1 C 14.3 0.2 1 368 33 55 ILE N N 115.4 0.2 1 369 34 56 GLU H H 7.26 0.02 1 370 34 56 GLU HA H 3.86 0.02 1 371 34 56 GLU HB2 H 1.87 0.02 2 372 34 56 GLU HB3 H 1.92 0.02 2 373 34 56 GLU HG2 H 2.11 0.02 2 374 34 56 GLU HG3 H 2.25 0.02 2 375 34 56 GLU C C 180.1 0.2 1 376 34 56 GLU CA C 59.3 0.2 1 377 34 56 GLU CB C 28.8 0.2 1 378 34 56 GLU CG C 36.0 0.2 1 379 34 56 GLU N N 119.1 0.2 1 380 35 57 PHE H H 8.41 0.02 1 381 35 57 PHE HA H 4.18 0.02 1 382 35 57 PHE HB2 H 1.71 0.02 2 383 35 57 PHE HB3 H 2.68 0.02 2 384 35 57 PHE HD1 H 6.78 0.02 3 385 35 57 PHE HE1 H 7.42 0.02 3 386 35 57 PHE HZ H 7.40 0.02 1 387 35 57 PHE C C 177.7 0.2 1 388 35 57 PHE CA C 58.0 0.2 1 389 35 57 PHE CB C 37.2 0.2 1 390 35 57 PHE CD1 C 130.9 0.2 3 391 35 57 PHE CE1 C 131.3 0.2 3 392 35 57 PHE CZ C 129.7 0.2 1 393 35 57 PHE N N 120.5 0.2 1 394 36 58 ALA H H 8.38 0.02 1 395 36 58 ALA HA H 4.05 0.02 1 396 36 58 ALA HB H 1.70 0.02 1 397 36 58 ALA C C 179.6 0.2 1 398 36 58 ALA CA C 56.1 0.2 1 399 36 58 ALA CB C 17.9 0.2 1 400 36 58 ALA N N 121.1 0.2 1 401 37 59 LYS H H 8.48 0.02 1 402 37 59 LYS HA H 3.95 0.02 1 403 37 59 LYS HB2 H 1.96 0.02 2 404 37 59 LYS HB3 H 1.98 0.02 2 405 37 59 LYS HG2 H 1.42 0.02 2 406 37 59 LYS HG3 H 1.76 0.02 2 407 37 59 LYS HD2 H 1.74 0.02 2 408 37 59 LYS HD3 H 1.77 0.02 2 409 37 59 LYS HE2 H 3.05 0.02 2 410 37 59 LYS HE3 H 3.07 0.02 2 411 37 59 LYS C C 179.6 0.2 1 412 37 59 LYS CA C 60.5 0.2 1 413 37 59 LYS CB C 32.4 0.2 1 414 37 59 LYS CG C 26.0 0.2 1 415 37 59 LYS CD C 29.6 0.2 1 416 37 59 LYS CE C 41.8 0.2 1 417 37 59 LYS N N 115.5 0.2 1 418 38 60 GLN H H 8.45 0.02 1 419 38 60 GLN HA H 4.08 0.02 1 420 38 60 GLN HB2 H 2.30 0.02 2 421 38 60 GLN HB3 H 2.40 0.02 2 422 38 60 GLN HG2 H 2.45 0.02 2 423 38 60 GLN HG3 H 2.66 0.02 2 424 38 60 GLN HE21 H 7.06 0.02 2 425 38 60 GLN HE22 H 7.62 0.02 2 426 38 60 GLN C C 179.5 0.2 1 427 38 60 GLN CA C 59.3 0.2 1 428 38 60 GLN CB C 28.5 0.2 1 429 38 60 GLN CG C 34.1 0.2 1 430 38 60 GLN N N 122.1 0.2 1 431 38 60 GLN NE2 N 111.2 0.2 1 432 39 61 TRP H H 8.66 0.02 1 433 39 61 TRP HA H 4.26 0.02 1 434 39 61 TRP HB2 H 3.18 0.02 2 435 39 61 TRP HB3 H 3.27 0.02 2 436 39 61 TRP HD1 H 7.19 0.02 1 437 39 61 TRP HE1 H 9.91 0.02 1 438 39 61 TRP HE3 H 6.58 0.02 1 439 39 61 TRP HZ2 H 7.06 0.02 1 440 39 61 TRP HZ3 H 5.41 0.02 1 441 39 61 TRP HH2 H 6.47 0.02 1 442 39 61 TRP C C 179.9 0.2 1 443 39 61 TRP CA C 62.2 0.2 1 444 39 61 TRP CB C 27.2 0.2 1 445 39 61 TRP CD1 C 126.2 0.2 1 446 39 61 TRP CE3 C 119.0 0.2 1 447 39 61 TRP CZ2 C 113.1 0.2 1 448 39 61 TRP CZ3 C 121.5 0.2 1 449 39 61 TRP CH2 C 123.0 0.2 1 450 39 61 TRP N N 123.0 0.2 1 451 39 61 TRP NE1 N 129.5 0.2 1 452 40 62 LEU H H 8.82 0.02 1 453 40 62 LEU HA H 3.18 0.02 1 454 40 62 LEU HB2 H 1.37 0.02 2 455 40 62 LEU HB3 H 1.83 0.02 2 456 40 62 LEU HG H 1.92 0.02 1 457 40 62 LEU HD1 H 0.92 0.02 1 458 40 62 LEU HD2 H 0.62 0.02 1 459 40 62 LEU C C 179.4 0.2 1 460 40 62 LEU CA C 57.3 0.2 1 461 40 62 LEU CB C 40.4 0.2 1 462 40 62 LEU CG C 27.2 0.2 1 463 40 62 LEU CD1 C 27.9 0.2 1 464 40 62 LEU CD2 C 24.0 0.2 1 465 40 62 LEU N N 120.7 0.2 1 466 41 63 SER H H 8.29 0.02 1 467 41 63 SER HA H 3.85 0.02 1 468 41 63 SER HB2 H 3.96 0.02 2 469 41 63 SER HB3 H 4.04 0.02 2 470 41 63 SER C C 176.9 0.2 1 471 41 63 SER CA C 62.3 0.2 1 472 41 63 SER CB C 62.4 0.2 1 473 41 63 SER N N 114.3 0.2 1 474 42 64 SER H H 7.78 0.02 1 475 42 64 SER HA H 4.33 0.02 1 476 42 64 SER HB2 H 3.96 0.02 2 477 42 64 SER HB3 H 4.03 0.02 2 478 42 64 SER C C 175.1 0.2 1 479 42 64 SER CA C 61.0 0.2 1 480 42 64 SER CB C 63.3 0.2 1 481 42 64 SER N N 119.1 0.2 1 482 43 65 ILE H H 6.79 0.02 1 483 43 65 ILE HA H 4.52 0.02 1 484 43 65 ILE HB H 1.96 0.02 1 485 43 65 ILE HG12 H 0.29 0.02 2 486 43 65 ILE HG13 H 0.71 0.02 2 487 43 65 ILE HG2 H 0.36 0.02 1 488 43 65 ILE HD1 H 0.05 0.02 1 489 43 65 ILE C C 176.4 0.2 1 490 43 65 ILE CA C 60.8 0.2 1 491 43 65 ILE CB C 37.8 0.2 1 492 43 65 ILE CG1 C 26.4 0.2 1 493 43 65 ILE CG2 C 17.4 0.2 1 494 43 65 ILE CD1 C 14.8 0.2 1 495 43 65 ILE N N 113.8 0.2 1 496 44 66 GLY H H 7.51 0.02 1 497 44 66 GLY HA2 H 3.88 0.02 2 498 44 66 GLY HA3 H 4.23 0.02 2 499 44 66 GLY C C 175.0 0.2 1 500 44 66 GLY CA C 46.1 0.2 1 501 44 66 GLY N N 108.6 0.2 1 502 45 67 GLU H H 7.99 0.02 1 503 45 67 GLU HA H 4.56 0.02 1 504 45 67 GLU HB2 H 1.26 0.02 2 505 45 67 GLU HB3 H 2.24 0.02 2 506 45 67 GLU HG2 H 1.79 0.02 2 507 45 67 GLU HG3 H 1.95 0.02 2 508 45 67 GLU C C 176.2 0.2 1 509 45 67 GLU CA C 53.7 0.2 1 510 45 67 GLU CB C 27.9 0.2 1 511 45 67 GLU CG C 33.7 0.2 1 512 45 67 GLU N N 120.9 0.2 1 513 46 68 GLU H H 8.40 0.02 1 514 46 68 GLU HA H 4.07 0.02 1 515 46 68 GLU HB2 H 2.00 0.02 2 516 46 68 GLU HB3 H 2.04 0.02 2 517 46 68 GLU HG2 H 2.18 0.02 2 518 46 68 GLU HG3 H 2.28 0.02 2 519 46 68 GLU CA C 58.1 0.2 1 520 46 68 GLU CB C 29.4 0.2 1 521 46 68 GLU CG C 35.6 0.2 1 522 46 68 GLU N N 119.9 0.2 1 523 47 69 GLY HA2 H 3.78 0.02 2 524 47 69 GLY HA3 H 3.94 0.02 2 525 47 69 GLY C C 174.4 0.2 1 526 47 69 GLY CA C 44.8 0.2 1 527 48 70 ALA H H 7.20 0.02 1 528 48 70 ALA HA H 4.25 0.02 1 529 48 70 ALA HB H 1.34 0.02 1 530 48 70 ALA C C 177.6 0.2 1 531 48 70 ALA CA C 52.7 0.2 1 532 48 70 ALA CB C 19.3 0.2 1 533 48 70 ALA N N 123.7 0.2 1 534 49 71 THR H H 8.77 0.02 1 535 49 71 THR HA H 4.16 0.02 1 536 49 71 THR HB H 4.01 0.02 1 537 49 71 THR HG2 H 1.19 0.02 1 538 49 71 THR C C 173.9 0.2 1 539 49 71 THR CA C 63.4 0.2 1 540 49 71 THR CB C 69.4 0.2 1 541 49 71 THR CG2 C 21.8 0.2 1 542 49 71 THR N N 120.3 0.2 1 543 50 72 VAL H H 8.44 0.02 1 544 50 72 VAL HA H 4.15 0.02 1 545 50 72 VAL HB H 2.01 0.02 1 546 50 72 VAL HG1 H 0.92 0.02 1 547 50 72 VAL HG2 H 0.78 0.02 1 548 50 72 VAL C C 172.8 0.2 1 549 50 72 VAL CA C 62.9 0.2 1 550 50 72 VAL CB C 33.3 0.2 1 551 50 72 VAL CG1 C 22.5 0.2 1 552 50 72 VAL CG2 C 21.1 0.2 1 553 50 72 VAL N N 126.2 0.2 1 554 51 73 THR H H 9.47 0.02 1 555 51 73 THR HA H 4.92 0.02 1 556 51 73 THR HB H 4.64 0.02 1 557 51 73 THR HG2 H 1.22 0.02 1 558 51 73 THR C C 175.2 0.2 1 559 51 73 THR CA C 60.3 0.2 1 560 51 73 THR CB C 73.3 0.2 1 561 51 73 THR CG2 C 21.4 0.2 1 562 51 73 THR N N 120.9 0.2 1 563 52 74 SER H H 8.89 0.02 1 564 52 74 SER HA H 4.52 0.02 1 565 52 74 SER HB2 H 4.00 0.02 2 566 52 74 SER HB3 H 4.10 0.02 2 567 52 74 SER C C 174.8 0.2 1 568 52 74 SER CA C 60.9 0.2 1 569 52 74 SER CB C 62.8 0.2 1 570 52 74 SER N N 115.8 0.2 1 571 53 75 GLU H H 8.10 0.02 1 572 53 75 GLU HA H 4.12 0.02 1 573 53 75 GLU HB2 H 1.77 0.02 2 574 53 75 GLU HB3 H 1.94 0.02 2 575 53 75 GLU HG2 H 2.16 0.02 2 576 53 75 GLU HG3 H 2.27 0.02 2 577 53 75 GLU C C 177.4 0.2 1 578 53 75 GLU CA C 58.1 0.2 1 579 53 75 GLU CB C 29.4 0.2 1 580 53 75 GLU CG C 36.4 0.2 1 581 53 75 GLU N N 119.1 0.2 1 582 54 76 GLU H H 7.47 0.02 1 583 54 76 GLU HA H 4.43 0.02 1 584 54 76 GLU HB2 H 2.30 0.02 2 585 54 76 GLU HB3 H 2.51 0.02 2 586 54 76 GLU HG2 H 2.32 0.02 2 587 54 76 GLU HG3 H 2.85 0.02 2 588 54 76 GLU C C 175.1 0.2 1 589 54 76 GLU CA C 60.0 0.2 1 590 54 76 GLU CB C 31.6 0.2 1 591 54 76 GLU CG C 38.5 0.2 1 592 54 76 GLU N N 118.1 0.2 1 593 55 77 CYS H H 7.76 0.02 1 594 55 77 CYS HA H 4.88 0.02 1 595 55 77 CYS HB2 H 2.29 0.02 2 596 55 77 CYS HB3 H 2.50 0.02 2 597 55 77 CYS C C 172.7 0.2 1 598 55 77 CYS CA C 57.9 0.2 1 599 55 77 CYS CB C 28.0 0.2 1 600 55 77 CYS N N 121.2 0.2 1 601 56 78 ARG H H 8.33 0.02 1 602 56 78 ARG HA H 4.95 0.02 1 603 56 78 ARG HB2 H 1.75 0.02 2 604 56 78 ARG HB3 H 1.85 0.02 2 605 56 78 ARG HG2 H 1.59 0.02 2 606 56 78 ARG HG3 H 1.79 0.02 2 607 56 78 ARG HD2 H 3.19 0.02 2 608 56 78 ARG HD3 H 3.24 0.02 2 609 56 78 ARG C C 175.3 0.2 1 610 56 78 ARG CA C 54.4 0.2 1 611 56 78 ARG CB C 33.8 0.2 1 612 56 78 ARG CG C 26.6 0.2 1 613 56 78 ARG CD C 43.5 0.2 1 614 56 78 ARG N N 124.4 0.2 1 615 57 79 PHE H H 9.28 0.02 1 616 57 79 PHE HA H 3.45 0.02 1 617 57 79 PHE HB2 H 2.63 0.02 2 618 57 79 PHE HB3 H 2.93 0.02 2 619 57 79 PHE HD1 H 6.49 0.02 3 620 57 79 PHE HE1 H 7.14 0.02 3 621 57 79 PHE HZ H 7.39 0.02 1 622 57 79 PHE C C 174.6 0.2 1 623 57 79 PHE CA C 60.1 0.2 1 624 57 79 PHE CB C 38.5 0.2 1 625 57 79 PHE CD1 C 131.0 0.2 3 626 57 79 PHE CE1 C 131.2 0.2 3 627 57 79 PHE CZ C 129.7 0.2 1 628 57 79 PHE N N 125.9 0.2 1 629 58 80 CYS H H 8.51 0.02 1 630 58 80 CYS HA H 4.37 0.02 1 631 58 80 CYS HB2 H 2.51 0.02 2 632 58 80 CYS HB3 H 2.57 0.02 2 633 58 80 CYS C C 173.6 0.2 1 634 58 80 CYS CA C 60.0 0.2 1 635 58 80 CYS CB C 29.2 0.2 1 636 58 80 CYS N N 129.0 0.2 1 637 59 81 HIS H H 6.36 0.02 1 638 59 81 HIS HA H 4.43 0.02 1 639 59 81 HIS HB2 H 3.12 0.02 2 640 59 81 HIS HB3 H 3.37 0.02 2 641 59 81 HIS HD2 H 6.53 0.02 1 642 59 81 HIS C C 171.6 0.2 1 643 59 81 HIS CA C 56.3 0.2 1 644 59 81 HIS CB C 30.6 0.2 1 645 59 81 HIS CD2 C 118.7 0.2 1 646 59 81 HIS N N 110.8 0.2 1 647 60 82 SER H H 8.70 0.02 1 648 60 82 SER HA H 5.51 0.02 1 649 60 82 SER HB2 H 3.51 0.02 2 650 60 82 SER HB3 H 3.80 0.02 2 651 60 82 SER C C 173.5 0.2 1 652 60 82 SER CA C 57.1 0.2 1 653 60 82 SER CB C 64.2 0.2 1 654 60 82 SER N N 116.0 0.2 1 655 61 83 GLU H H 8.76 0.02 1 656 61 83 GLU HA H 4.80 0.02 1 657 61 83 GLU HB2 H 1.98 0.02 1 658 61 83 GLU HB3 H 2.24 0.02 1 659 61 83 GLU HG2 H 1.50 0.02 1 660 61 83 GLU HG3 H 1.68 0.02 1 661 61 83 GLU C C 173.5 0.2 1 662 61 83 GLU CA C 54.7 0.2 1 663 61 83 GLU CB C 33.5 0.2 1 664 61 83 GLU CG C 33.0 0.2 1 665 61 83 GLU N N 117.5 0.2 1 666 62 84 LYS H H 8.45 0.02 1 667 62 84 LYS HA H 4.31 0.02 1 668 62 84 LYS HB2 H 1.54 0.02 2 669 62 84 LYS HB3 H 1.61 0.02 2 670 62 84 LYS HG2 H 1.22 0.02 2 671 62 84 LYS HG3 H 1.27 0.02 2 672 62 84 LYS HD2 H 1.38 0.02 2 673 62 84 LYS HD3 H 1.46 0.02 2 674 62 84 LYS HE2 H 2.70 0.02 2 675 62 84 LYS HE3 H 2.72 0.02 2 676 62 84 LYS C C 177.1 0.2 1 677 62 84 LYS CA C 56.7 0.2 1 678 62 84 LYS CB C 32.9 0.2 1 679 62 84 LYS CG C 24.8 0.2 1 680 62 84 LYS CD C 29.1 0.2 1 681 62 84 LYS CE C 42.0 0.2 1 682 62 84 LYS N N 120.9 0.2 1 683 63 85 ALA H H 8.65 0.02 1 684 63 85 ALA HA H 4.18 0.02 1 685 63 85 ALA HB H 1.03 0.02 1 686 63 85 ALA C C 174.8 0.2 1 687 63 85 ALA CA C 50.1 0.2 1 688 63 85 ALA CB C 19.7 0.2 1 689 63 85 ALA N N 127.9 0.2 1 690 64 86 PRO HA H 4.48 0.02 1 691 64 86 PRO HB2 H 1.84 0.02 2 692 64 86 PRO HB3 H 2.39 0.02 2 693 64 86 PRO HG2 H 1.84 0.02 2 694 64 86 PRO HG3 H 1.89 0.02 2 695 64 86 PRO HD2 H 3.12 0.02 2 696 64 86 PRO HD3 H 3.67 0.02 2 697 64 86 PRO C C 177.0 0.2 1 698 64 86 PRO CA C 62.2 0.2 1 699 64 86 PRO CB C 32.5 0.2 1 700 64 86 PRO CG C 27.3 0.2 1 701 64 86 PRO CD C 50.6 0.2 1 702 65 87 ASP H H 8.68 0.02 1 703 65 87 ASP HA H 4.16 0.02 1 704 65 87 ASP HB2 H 2.48 0.02 2 705 65 87 ASP HB3 H 2.63 0.02 2 706 65 87 ASP C C 178.4 0.2 1 707 65 87 ASP CA C 57.9 0.2 1 708 65 87 ASP CB C 40.7 0.2 1 709 65 87 ASP N N 123.2 0.2 1 710 66 88 GLU H H 9.51 0.02 1 711 66 88 GLU HA H 4.10 0.02 1 712 66 88 GLU HB2 H 1.95 0.02 2 713 66 88 GLU HB3 H 1.97 0.02 2 714 66 88 GLU HG2 H 2.13 0.02 2 715 66 88 GLU HG3 H 2.24 0.02 2 716 66 88 GLU C C 177.9 0.2 1 717 66 88 GLU CA C 59.1 0.2 1 718 66 88 GLU CB C 28.8 0.2 1 719 66 88 GLU CG C 36.1 0.2 1 720 66 88 GLU N N 115.8 0.2 1 721 67 89 VAL H H 7.11 0.02 1 722 67 89 VAL HA H 3.79 0.02 1 723 67 89 VAL HB H 1.80 0.02 1 724 67 89 VAL HG1 H 0.18 0.02 1 725 67 89 VAL HG2 H 0.54 0.02 1 726 67 89 VAL C C 175.8 0.2 1 727 67 89 VAL CA C 62.0 0.2 1 728 67 89 VAL CB C 32.0 0.2 1 729 67 89 VAL CG1 C 21.0 0.2 1 730 67 89 VAL CG2 C 20.3 0.2 1 731 67 89 VAL N N 114.2 0.2 1 732 68 90 ILE H H 7.04 0.02 1 733 68 90 ILE HA H 3.33 0.02 1 734 68 90 ILE HB H 1.81 0.02 1 735 68 90 ILE HG12 H 1.05 0.02 2 736 68 90 ILE HG13 H 1.62 0.02 2 737 68 90 ILE HG2 H 0.81 0.02 1 738 68 90 ILE HD1 H 0.79 0.02 1 739 68 90 ILE C C 177.5 0.2 1 740 68 90 ILE CA C 65.4 0.2 1 741 68 90 ILE CB C 37.9 0.2 1 742 68 90 ILE CG1 C 28.6 0.2 1 743 68 90 ILE CG2 C 17.1 0.2 1 744 68 90 ILE CD1 C 12.9 0.2 1 745 68 90 ILE N N 120.7 0.2 1 746 69 91 GLU H H 8.40 0.02 1 747 69 91 GLU HA H 3.89 0.02 1 748 69 91 GLU HB2 H 1.88 0.02 2 749 69 91 GLU HB3 H 1.96 0.02 2 750 69 91 GLU HG2 H 2.22 0.02 2 751 69 91 GLU HG3 H 2.26 0.02 2 752 69 91 GLU C C 178.5 0.2 1 753 69 91 GLU CA C 59.6 0.2 1 754 69 91 GLU CB C 28.8 0.2 1 755 69 91 GLU CG C 36.0 0.2 1 756 69 91 GLU N N 118.6 0.2 1 757 70 92 ALA H H 7.76 0.02 1 758 70 92 ALA HA H 4.09 0.02 1 759 70 92 ALA HB H 1.65 0.02 1 760 70 92 ALA C C 180.0 0.2 1 761 70 92 ALA CA C 55.2 0.2 1 762 70 92 ALA CB C 19.0 0.2 1 763 70 92 ALA N N 121.8 0.2 1 764 71 93 ILE H H 7.92 0.02 1 765 71 93 ILE HA H 3.36 0.02 1 766 71 93 ILE HB H 1.72 0.02 1 767 71 93 ILE HG12 H 0.67 0.02 2 768 71 93 ILE HG13 H 1.80 0.02 2 769 71 93 ILE HG2 H 0.73 0.02 1 770 71 93 ILE HD1 H 0.66 0.02 1 771 71 93 ILE C C 179.5 0.2 1 772 71 93 ILE CA C 64.8 0.2 1 773 71 93 ILE CB C 37.3 0.2 1 774 71 93 ILE CG1 C 30.5 0.2 1 775 71 93 ILE CG2 C 17.3 0.2 1 776 71 93 ILE CD1 C 15.2 0.2 1 777 71 93 ILE N N 118.4 0.2 1 778 72 94 LYS H H 8.55 0.02 1 779 72 94 LYS HA H 3.94 0.02 1 780 72 94 LYS HB2 H 1.79 0.02 2 781 72 94 LYS HB3 H 1.88 0.02 2 782 72 94 LYS HG2 H 1.34 0.02 2 783 72 94 LYS HG3 H 1.52 0.02 2 784 72 94 LYS HD2 H 1.56 0.02 2 785 72 94 LYS HD3 H 1.58 0.02 2 786 72 94 LYS HE2 H 2.81 0.02 2 787 72 94 LYS HE3 H 2.83 0.02 2 788 72 94 LYS C C 178.3 0.2 1 789 72 94 LYS CA C 59.7 0.2 1 790 72 94 LYS CB C 32.2 0.2 1 791 72 94 LYS CG C 25.0 0.2 1 792 72 94 LYS CD C 29.2 0.2 1 793 72 94 LYS CE C 42.0 0.2 1 794 72 94 LYS N N 121.8 0.2 1 795 73 95 GLN H H 7.90 0.02 1 796 73 95 GLN HA H 4.14 0.02 1 797 73 95 GLN HB2 H 1.98 0.02 2 798 73 95 GLN HB3 H 2.03 0.02 2 799 73 95 GLN HG2 H 2.36 0.02 2 800 73 95 GLN HG3 H 2.43 0.02 2 801 73 95 GLN HE21 H 6.77 0.02 2 802 73 95 GLN HE22 H 7.55 0.02 2 803 73 95 GLN C C 177.4 0.2 1 804 73 95 GLN CA C 58.3 0.2 1 805 73 95 GLN CB C 29.7 0.2 1 806 73 95 GLN CG C 33.5 0.2 1 807 73 95 GLN N N 115.1 0.2 1 808 73 95 GLN NE2 N 111.9 0.2 1 809 74 96 ASN H H 8.39 0.02 1 810 74 96 ASN HA H 4.95 0.02 1 811 74 96 ASN HB2 H 2.48 0.02 2 812 74 96 ASN HB3 H 2.57 0.02 2 813 74 96 ASN HD21 H 6.99 0.02 2 814 74 96 ASN HD22 H 7.42 0.02 2 815 74 96 ASN C C 175.5 0.2 1 816 74 96 ASN CA C 53.7 0.2 1 817 74 96 ASN CB C 41.2 0.2 1 818 74 96 ASN N N 113.1 0.2 1 819 74 96 ASN ND2 N 114.1 0.2 1 820 75 97 GLY H H 8.47 0.02 1 821 75 97 GLY HA2 H 3.77 0.02 2 822 75 97 GLY HA3 H 4.33 0.02 2 823 75 97 GLY C C 171.5 0.2 1 824 75 97 GLY CA C 45.4 0.2 1 825 75 97 GLY N N 109.5 0.2 1 826 76 98 TYR H H 6.68 0.02 1 827 76 98 TYR HA H 5.41 0.02 1 828 76 98 TYR HB2 H 2.31 0.02 2 829 76 98 TYR HB3 H 2.42 0.02 2 830 76 98 TYR HD1 H 6.00 0.02 3 831 76 98 TYR HE1 H 6.54 0.02 3 832 76 98 TYR C C 171.8 0.2 1 833 76 98 TYR CA C 55.2 0.2 1 834 76 98 TYR CB C 40.2 0.2 1 835 76 98 TYR CD1 C 133.2 0.2 3 836 76 98 TYR CE1 C 117.1 0.2 3 837 76 98 TYR N N 111.6 0.2 1 838 77 99 PHE H H 8.72 0.02 1 839 77 99 PHE HA H 4.34 0.02 1 840 77 99 PHE HB2 H 2.66 0.02 2 841 77 99 PHE HB3 H 2.95 0.02 2 842 77 99 PHE HD1 H 6.75 0.02 3 843 77 99 PHE HE1 H 7.01 0.02 3 844 77 99 PHE C C 172.3 0.2 1 845 77 99 PHE CA C 56.6 0.2 1 846 77 99 PHE CB C 44.1 0.2 1 847 77 99 PHE CD1 C 131.8 0.2 3 848 77 99 PHE CE1 C 129.7 0.2 3 849 77 99 PHE N N 119.5 0.2 1 850 78 100 ILE H H 7.34 0.02 1 851 78 100 ILE HA H 4.45 0.02 1 852 78 100 ILE HB H 0.86 0.02 1 853 78 100 ILE HG12 H 0.13 0.02 2 854 78 100 ILE HG13 H 1.03 0.02 2 855 78 100 ILE HG2 H -0.91 0.02 1 856 78 100 ILE HD1 H 0.41 0.02 1 857 78 100 ILE C C 173.0 0.2 1 858 78 100 ILE CA C 56.7 0.2 1 859 78 100 ILE CB C 35.9 0.2 1 860 78 100 ILE CG1 C 24.1 0.2 1 861 78 100 ILE CG2 C 14.7 0.2 1 862 78 100 ILE CD1 C 10.1 0.2 1 863 78 100 ILE N N 127.5 0.2 1 864 79 101 TYR H H 8.60 0.02 1 865 79 101 TYR HA H 4.46 0.02 1 866 79 101 TYR HB2 H 2.09 0.02 2 867 79 101 TYR HB3 H 2.70 0.02 2 868 79 101 TYR HD1 H 7.08 0.02 3 869 79 101 TYR HE1 H 6.88 0.02 3 870 79 101 TYR C C 174.4 0.2 1 871 79 101 TYR CA C 55.7 0.2 1 872 79 101 TYR CB C 40.0 0.2 1 873 79 101 TYR CD1 C 132.9 0.2 3 874 79 101 TYR CE1 C 118.5 0.2 3 875 79 101 TYR N N 129.2 0.2 1 876 80 102 LYS H H 8.10 0.02 1 877 80 102 LYS HA H 3.70 0.02 1 878 80 102 LYS HB2 H 1.55 0.02 2 879 80 102 LYS HB3 H 1.63 0.02 2 880 80 102 LYS HG2 H 1.04 0.02 2 881 80 102 LYS HG3 H 1.06 0.02 2 882 80 102 LYS HD2 H 1.59 0.02 2 883 80 102 LYS HD3 H 1.77 0.02 2 884 80 102 LYS HE2 H 2.83 0.02 2 885 80 102 LYS HE3 H 2.85 0.02 2 886 80 102 LYS C C 175.8 0.2 1 887 80 102 LYS CA C 58.6 0.2 1 888 80 102 LYS CB C 33.1 0.2 1 889 80 102 LYS CG C 25.3 0.2 1 890 80 102 LYS CD C 29.4 0.2 1 891 80 102 LYS CE C 41.4 0.2 1 892 80 102 LYS N N 128.1 0.2 1 893 81 103 MET H H 7.80 0.02 1 894 81 103 MET HA H 4.48 0.02 1 895 81 103 MET HB2 H 2.14 0.02 2 896 81 103 MET HB3 H 2.27 0.02 2 897 81 103 MET HG2 H 1.36 0.02 2 898 81 103 MET HG3 H 1.81 0.02 2 899 81 103 MET HE H 1.36 0.02 1 900 81 103 MET C C 175.3 0.2 1 901 81 103 MET CA C 54.9 0.2 1 902 81 103 MET CB C 33.0 0.2 1 903 81 103 MET CG C 32.9 0.2 1 904 81 103 MET CE C 16.9 0.2 1 905 81 103 MET N N 122.7 0.2 1 906 82 104 GLU H H 9.41 0.02 1 907 82 104 GLU HA H 4.39 0.02 1 908 82 104 GLU HB2 H 2.23 0.02 2 909 82 104 GLU HB3 H 2.29 0.02 2 910 82 104 GLU HG2 H 2.52 0.02 2 911 82 104 GLU HG3 H 2.60 0.02 2 912 82 104 GLU C C 176.4 0.2 1 913 82 104 GLU CA C 58.7 0.2 1 914 82 104 GLU CB C 29.1 0.2 1 915 82 104 GLU CG C 36.0 0.2 1 916 82 104 GLU N N 123.5 0.2 1 917 83 105 GLY H H 8.88 0.02 1 918 83 105 GLY HA2 H 4.11 0.02 2 919 83 105 GLY HA3 H 5.09 0.02 2 920 83 105 GLY C C 176.0 0.2 1 921 83 105 GLY CA C 45.9 0.2 1 922 83 105 GLY N N 108.1 0.2 1 923 84 106 CYS H H 7.83 0.02 1 924 84 106 CYS HA H 4.79 0.02 1 925 84 106 CYS HB2 H 2.92 0.02 2 926 84 106 CYS HB3 H 3.12 0.02 2 927 84 106 CYS CA C 59.1 0.2 1 928 84 106 CYS CB C 28.7 0.2 1 929 84 106 CYS N N 116.6 0.2 1 930 85 107 ASN H H 8.41 0.02 1 931 85 107 ASN HA H 4.53 0.02 1 932 85 107 ASN HB2 H 2.76 0.02 2 933 85 107 ASN HB3 H 2.85 0.02 2 934 85 107 ASN CA C 54.8 0.2 1 935 85 107 ASN CB C 40.8 0.2 1 936 85 107 ASN N N 125.5 0.2 1 stop_ save_