data_6769 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete assignments of a hypothetical protein NE2066, from Nitrosomonas_europaea. Northeast Structural Genomics Consortium Target NeT1. ; _BMRB_accession_number 6769 _BMRB_flat_file_name bmr6769.str _Entry_type original _Submission_date 2005-08-10 _Accession_date 2005-08-10 _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 Srisailam Sampath . . 2 Yee Adelinda . . 3 Lukin Jonathan A. . 4 Semesi Anthony . . 5 Arrowsmith Cheryl H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 451 "13C chemical shifts" 348 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-06 original author . stop_ _Original_release_date 2007-02-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of acyl carrier protein from Nitrosomonas europaea.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16741959 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Srisailam Sampath . . 2 Lukin Jonathan A. . 3 Yee Adelinda . . 4 Semesi Anthony . . 5 Arrowsmith Cheryl H. . stop_ _Journal_abbreviation Proteins _Journal_volume 64 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 800 _Page_last 803 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NE2066 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $NE2066_Entity_label stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NE2066_Entity_label _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NE2066 _Molecular_mass 9169.3 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MQHLEAVRNILGDVLNLGER KHTLTASSVLLGNIPELDSM AVVNVITALEEYFDFSVDDD EISAQTFETLGSLALFVEHK LSH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 HIS 4 LEU 5 GLU 6 ALA 7 VAL 8 ARG 9 ASN 10 ILE 11 LEU 12 GLY 13 ASP 14 VAL 15 LEU 16 ASN 17 LEU 18 GLY 19 GLU 20 ARG 21 LYS 22 HIS 23 THR 24 LEU 25 THR 26 ALA 27 SER 28 SER 29 VAL 30 LEU 31 LEU 32 GLY 33 ASN 34 ILE 35 PRO 36 GLU 37 LEU 38 ASP 39 SER 40 MET 41 ALA 42 VAL 43 VAL 44 ASN 45 VAL 46 ILE 47 THR 48 ALA 49 LEU 50 GLU 51 GLU 52 TYR 53 PHE 54 ASP 55 PHE 56 SER 57 VAL 58 ASP 59 ASP 60 ASP 61 GLU 62 ILE 63 SER 64 ALA 65 GLN 66 THR 67 PHE 68 GLU 69 THR 70 LEU 71 GLY 72 SER 73 LEU 74 ALA 75 LEU 76 PHE 77 VAL 78 GLU 79 HIS 80 LYS 81 LEU 82 SER 83 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17995 NE2163 100.00 105 100.00 100.00 1.56e-50 PDB 2LKI "Solution Nmr Structure Of Holo Acyl Carrier Protein Ne2163 From Nitrosomonas Europaea. Northeast Structural Genomics Consortium" 100.00 105 100.00 100.00 1.56e-50 EMBL CAD86074 "hypothetical protein NE2163 [Nitrosomonas europaea ATCC 19718]" 100.00 83 100.00 100.00 5.94e-51 REF NP_842167 "hypothetical protein NE2163 [Nitrosomonas europaea ATCC 19718]" 100.00 83 100.00 100.00 5.94e-51 REF WP_011112661 "acyl carrier protein [Nitrosomonas europaea]" 100.00 83 100.00 100.00 5.94e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NE2066_Entity_label 'Nitrosomonas europaea' 915 Bacteria . 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 $NE2066_Entity_label 'recombinant technology' 'E. coli' . . . . 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 $NE2066_Entity_label 1 mM '[U-15N; U-13C]' MOPS 10 mM . NaCl 450 mM . DTT 10 mM . 'Zinc Sulfate' 10 uM . Benzamidine 1 mM . 'Sodium azide' 0.01 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version 3.106 _Details . 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_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNcaCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNcaCO _Sample_label $sample_1 save_ save_CBCAcoNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _Sample_label $sample_1 save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNcoCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCA _Sample_label $sample_1 save_ save_HBHAcoNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _Sample_label $sample_1 save_ save_CCTOCSY_NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCTOCSY_NH _Sample_label $sample_1 save_ save_HCCTOCSY_NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCTOCSY_NH _Sample_label $sample_1 save_ save_13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_1 save_ save_HCCHCOSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHCOSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label $sample_1 save_ save_13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label $sample_1 save_ save_HNCB_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNCB _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_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNcaCO _Saveframe_category NMR_applied_experiment _Experiment_name HNcaCO _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_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _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_HBHAcoNH _Saveframe_category NMR_applied_experiment _Experiment_name HBHAcoNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCTOCSY_NH _Saveframe_category NMR_applied_experiment _Experiment_name 'CCTOCSY NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCTOCSY_NH _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCTOCSY NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCHCOSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCHCOSY _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_15N_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCB _Saveframe_category NMR_applied_experiment _Experiment_name HNCB _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 'ionic strength' 0.45 0.01 M pH 6.5 0.2 pH temperature 298 0.1 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name protein _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 H H 8.352 0.02 1 2 1 1 MET HA H 4.359 0.02 1 3 1 1 MET HB2 H 2.265 0.02 1 4 1 1 MET HB3 H 2.505 0.02 1 5 1 1 MET HG2 H 2.022 0.02 1 6 1 1 MET HG3 H 2.022 0.02 1 7 1 1 MET HE H 0.829 0.02 1 8 1 1 MET C C 177.410 0.4 1 9 1 1 MET CA C 56.050 0.4 1 10 1 1 MET CB C 32.688 0.4 1 11 1 1 MET CG C 32.106 0.4 1 12 1 1 MET N N 121.225 0.4 1 13 2 2 GLN H H 8.512 0.02 1 14 2 2 GLN HA H 3.960 0.02 1 15 2 2 GLN HB2 H 1.621 0.02 1 16 2 2 GLN HB3 H 1.845 0.02 1 17 2 2 GLN HG2 H 1.810 0.02 1 18 2 2 GLN HG3 H 1.981 0.02 1 19 2 2 GLN HE21 H 6.852 0.02 1 20 2 2 GLN HE22 H 7.578 0.02 1 21 2 2 GLN C C 177.290 0.4 1 22 2 2 GLN CA C 58.539 0.4 1 23 2 2 GLN CB C 28.670 0.4 1 24 2 2 GLN CG C 33.140 0.4 1 25 2 2 GLN N N 121.051 0.4 1 26 2 2 GLN NE2 N 112.471 0.4 1 27 3 3 HIS H H 8.212 0.02 1 28 3 3 HIS HA H 5.100 0.02 1 29 3 3 HIS HB2 H 2.861 0.02 1 30 3 3 HIS HB3 H 3.378 0.02 1 31 3 3 HIS C C 175.510 0.4 1 32 3 3 HIS CA C 56.412 0.4 1 33 3 3 HIS CB C 30.500 0.4 1 34 3 3 HIS N N 116.135 0.4 1 35 4 4 LEU H H 7.447 0.02 1 36 4 4 LEU HA H 3.695 0.02 1 37 4 4 LEU HB2 H 1.627 0.02 1 38 4 4 LEU HB3 H 1.807 0.02 1 39 4 4 LEU HG H 1.531 0.02 1 40 4 4 LEU HD1 H 0.804 0.02 1 41 4 4 LEU HD2 H 0.824 0.02 1 42 4 4 LEU C C 177.620 0.4 1 43 4 4 LEU CA C 59.711 0.4 1 44 4 4 LEU CB C 42.240 0.4 1 45 4 4 LEU CG C 27.309 0.4 1 46 4 4 LEU CD1 C 25.419 0.4 1 47 4 4 LEU CD2 C 25.419 0.4 1 48 4 4 LEU N N 120.892 0.4 1 49 5 5 GLU H H 8.555 0.02 1 50 5 5 GLU HA H 3.894 0.02 1 51 5 5 GLU HB2 H 2.061 0.02 1 52 5 5 GLU HB3 H 2.300 0.02 1 53 5 5 GLU HG2 H 2.300 0.02 1 54 5 5 GLU HG3 H 2.300 0.02 1 55 5 5 GLU C C 178.150 0.4 1 56 5 5 GLU CA C 59.606 0.4 1 57 5 5 GLU CB C 28.950 0.4 1 58 5 5 GLU CG C 36.020 0.4 1 59 6 6 ALA H H 8.203 0.02 1 60 6 6 ALA HA H 4.127 0.02 1 61 6 6 ALA HB H 1.546 0.02 1 62 6 6 ALA C C 180.400 0.4 1 63 6 6 ALA CA C 55.180 0.4 1 64 6 6 ALA CB C 18.815 0.4 1 65 6 6 ALA N N 121.324 0.4 1 66 7 7 VAL H H 8.390 0.02 1 67 7 7 VAL HA H 3.513 0.02 1 68 7 7 VAL HB H 2.174 0.02 1 69 7 7 VAL HG1 H 0.881 0.02 1 70 7 7 VAL HG2 H 1.152 0.02 1 71 7 7 VAL C C 177.020 0.4 1 72 7 7 VAL CA C 67.350 0.4 1 73 7 7 VAL CB C 31.495 0.4 1 74 7 7 VAL CG1 C 17.670 0.4 1 75 7 7 VAL N N 116.298 0.4 1 76 8 8 ARG H H 8.782 0.02 1 77 8 8 ARG HA H 3.661 0.02 1 78 8 8 ARG HB2 H 1.765 0.02 1 79 8 8 ARG HB3 H 2.160 0.02 1 80 8 8 ARG HG2 H 1.360 0.02 1 81 8 8 ARG HG3 H 1.548 0.02 1 82 8 8 ARG HD2 H 3.005 0.02 1 83 8 8 ARG HD3 H 3.471 0.02 1 84 8 8 ARG C C 177.790 0.4 1 85 8 8 ARG CA C 60.685 0.4 1 86 8 8 ARG CB C 30.500 0.4 1 87 8 8 ARG CG C 26.905 0.4 1 88 8 8 ARG CD C 44.030 0.4 1 89 8 8 ARG N N 120.951 0.4 1 90 9 9 ASN H H 8.140 0.02 1 91 9 9 ASN HA H 4.278 0.02 1 92 9 9 ASN HB2 H 2.839 0.02 1 93 9 9 ASN HB3 H 2.898 0.02 1 94 9 9 ASN HD21 H 7.180 0.02 1 95 9 9 ASN HD22 H 7.564 0.02 1 96 9 9 ASN C C 177.800 0.4 1 97 9 9 ASN CA C 56.150 0.4 1 98 9 9 ASN CB C 37.600 0.4 1 99 9 9 ASN N N 117.392 0.4 1 100 9 9 ASN ND2 N 113.780 0.4 1 101 10 10 ILE H H 8.134 0.02 1 102 10 10 ILE HA H 3.788 0.02 1 103 10 10 ILE HB H 1.776 0.02 1 104 10 10 ILE HG12 H 0.842 0.02 1 105 10 10 ILE HG13 H 1.464 0.02 1 106 10 10 ILE HG2 H 0.866 0.02 1 107 10 10 ILE HD1 H 0.303 0.02 1 108 10 10 ILE C C 177.850 0.4 1 109 10 10 ILE CA C 60.305 0.4 1 110 10 10 ILE CB C 38.752 0.4 1 111 10 10 ILE CG1 C 29.424 0.4 1 112 10 10 ILE CG2 C 17.667 0.4 1 113 10 10 ILE CD1 C 14.069 0.4 1 114 10 10 ILE N N 122.889 0.4 1 115 11 11 LEU H H 8.633 0.02 1 116 11 11 LEU HA H 3.783 0.02 1 117 11 11 LEU HB2 H 1.387 0.02 1 118 11 11 LEU HB3 H 1.804 0.02 1 119 11 11 LEU HG H 0.844 0.02 1 120 11 11 LEU HD1 H 0.850 0.02 1 121 11 11 LEU HD2 H 0.820 0.02 1 122 11 11 LEU C C 179.020 0.4 1 123 11 11 LEU CA C 58.725 0.4 1 124 11 11 LEU CB C 42.116 0.4 1 125 11 11 LEU CG C 26.905 0.4 1 126 11 11 LEU CD2 C 24.880 0.4 1 127 11 11 LEU N N 119.097 0.4 1 128 12 12 GLY H H 8.512 0.02 1 129 12 12 GLY HA2 H 3.460 0.02 1 130 12 12 GLY HA3 H 3.773 0.02 1 131 12 12 GLY C C 175.190 0.4 1 132 12 12 GLY CA C 47.740 0.4 1 133 12 12 GLY N N 103.060 0.4 1 134 13 13 ASP H H 7.967 0.02 1 135 13 13 ASP HA H 4.585 0.02 1 136 13 13 ASP HB2 H 2.744 0.02 1 137 13 13 ASP HB3 H 2.807 0.02 1 138 13 13 ASP C C 178.930 0.4 1 139 13 13 ASP CA C 56.860 0.4 1 140 13 13 ASP CB C 40.980 0.4 1 141 13 13 ASP N N 121.557 0.4 1 142 14 14 VAL H H 8.765 0.02 1 143 14 14 VAL HA H 3.676 0.02 1 144 14 14 VAL HB H 1.900 0.02 1 145 14 14 VAL HG1 H 0.886 0.02 1 146 14 14 VAL HG2 H 1.045 0.02 1 147 14 14 VAL C C 177.800 0.4 1 148 14 14 VAL CA C 60.025 0.4 1 149 14 14 VAL CB C 32.238 0.4 1 150 14 14 VAL CG1 C 22.450 0.4 1 151 14 14 VAL CG2 C 23.685 0.4 1 152 14 14 VAL N N 120.177 0.4 1 153 15 15 LEU H H 7.940 0.02 1 154 15 15 LEU HA H 4.276 0.02 1 155 15 15 LEU HB2 H 1.435 0.02 1 156 15 15 LEU HB3 H 1.755 0.02 1 157 15 15 LEU HG H 1.755 0.02 1 158 15 15 LEU HD1 H 0.769 0.02 1 159 15 15 LEU HD2 H 0.686 0.02 1 160 15 15 LEU C C 175.470 0.4 1 161 15 15 LEU CA C 54.285 0.4 1 162 15 15 LEU CB C 40.576 0.4 1 163 15 15 LEU CG C 26.887 0.4 1 164 15 15 LEU CD1 C 25.840 0.4 1 165 15 15 LEU CD2 C 23.031 0.4 1 166 15 15 LEU N N 113.960 0.4 1 167 16 16 ASN H H 7.553 0.02 1 168 16 16 ASN HA H 4.545 0.02 1 169 16 16 ASN HB2 H 2.679 0.02 1 170 16 16 ASN HB3 H 3.151 0.02 1 171 16 16 ASN HD21 H 6.795 0.02 1 172 16 16 ASN HD22 H 7.564 0.02 1 173 16 16 ASN C C 175.490 0.4 1 174 16 16 ASN CA C 53.831 0.4 1 175 16 16 ASN CB C 36.722 0.4 1 176 16 16 ASN N N 116.194 0.4 1 177 16 16 ASN ND2 N 113.389 0.4 1 178 17 17 LEU H H 8.229 0.02 1 179 17 17 LEU HA H 4.072 0.02 1 180 17 17 LEU HB2 H 1.273 0.02 1 181 17 17 LEU HB3 H 1.537 0.02 1 182 17 17 LEU HG H 1.672 0.02 1 183 17 17 LEU HD1 H 0.613 0.02 1 184 17 17 LEU HD2 H 0.629 0.02 1 185 17 17 LEU C C 178.390 0.4 1 186 17 17 LEU CA C 55.552 0.4 1 187 17 17 LEU CB C 43.380 0.4 1 188 17 17 LEU CG C 26.363 0.4 1 189 17 17 LEU CD1 C 25.361 0.4 1 190 17 17 LEU CD2 C 22.062 0.4 1 191 17 17 LEU N N 114.036 0.4 1 192 18 18 GLY H H 8.676 0.02 1 193 18 18 GLY HA2 H 3.717 0.02 1 194 18 18 GLY HA3 H 3.930 0.02 1 195 18 18 GLY C C 176.680 0.4 1 196 18 18 GLY CA C 46.380 0.4 1 197 18 18 GLY N N 108.914 0.4 1 198 19 19 GLU H H 7.140 0.02 1 199 19 19 GLU HA H 4.130 0.02 1 200 19 19 GLU HB2 H 2.102 0.02 1 201 19 19 GLU HB3 H 2.269 0.02 1 202 19 19 GLU HG2 H 2.401 0.02 1 203 19 19 GLU HG3 H 2.501 0.02 1 204 19 19 GLU C C 178.360 0.4 1 205 19 19 GLU CA C 58.219 0.4 1 206 19 19 GLU CB C 29.314 0.4 1 207 19 19 GLU CG C 36.881 0.4 1 208 20 20 ARG H H 7.978 0.02 1 209 20 20 ARG HA H 4.185 0.02 1 210 20 20 ARG HB2 H 1.838 0.02 1 211 20 20 ARG HB3 H 2.043 0.02 1 212 20 20 ARG HG2 H 1.813 0.02 1 213 20 20 ARG HG3 H 1.813 0.02 1 214 20 20 ARG HD2 H 3.259 0.02 1 215 20 20 ARG HD3 H 3.359 0.02 1 216 20 20 ARG C C 178.930 0.4 1 217 20 20 ARG CA C 58.331 0.4 1 218 20 20 ARG CB C 20.954 0.4 1 219 20 20 ARG CG C 27.874 0.4 1 220 20 20 ARG CD C 43.775 0.4 1 221 20 20 ARG N N 118.324 0.4 1 222 21 21 LYS H H 7.720 0.02 1 223 21 21 LYS HA H 3.755 0.02 1 224 21 21 LYS HB2 H 1.421 0.02 1 225 21 21 LYS HB3 H 1.712 0.02 1 226 21 21 LYS HG2 H 0.716 0.02 1 227 21 21 LYS HG3 H 1.094 0.02 1 228 21 21 LYS HD2 H 1.548 0.02 1 229 21 21 LYS HD3 H 1.595 0.02 1 230 21 21 LYS HE2 H 2.707 0.02 1 231 21 21 LYS HE3 H 2.707 0.02 1 232 21 21 LYS C C 176.550 0.4 1 233 21 21 LYS CA C 59.682 0.4 1 234 21 21 LYS CB C 32.000 0.4 1 235 21 21 LYS CG C 23.740 0.4 1 236 21 21 LYS CD C 29.806 0.4 1 237 21 21 LYS CE C 41.930 0.4 1 238 21 21 LYS N N 118.225 0.4 1 239 22 22 HIS H H 7.121 0.02 1 240 22 22 HIS HA H 4.429 0.02 1 241 22 22 HIS HB2 H 3.044 0.02 1 242 22 22 HIS HB3 H 3.278 0.02 1 243 22 22 HIS C C 176.290 0.4 1 244 22 22 HIS CA C 57.912 0.4 1 245 22 22 HIS CB C 30.500 0.4 1 246 22 22 HIS N N 114.893 0.4 1 247 23 23 THR H H 7.440 0.02 1 248 23 23 THR HA H 4.355 0.02 1 249 23 23 THR HB H 4.457 0.02 1 250 23 23 THR HG2 H 1.252 0.02 1 251 23 23 THR C C 174.650 0.4 1 252 23 23 THR CA C 61.501 0.4 1 253 23 23 THR CB C 69.056 0.4 1 254 23 23 THR CG2 C 21.835 0.4 1 255 23 23 THR N N 107.261 0.4 1 256 24 24 LEU H H 7.057 0.02 1 257 24 24 LEU HA H 4.623 0.02 1 258 24 24 LEU HB2 H 1.236 0.02 1 259 24 24 LEU HB3 H 1.821 0.02 1 260 24 24 LEU HG H 1.840 0.02 1 261 24 24 LEU HD1 H 0.767 0.02 1 262 24 24 LEU HD2 H 0.803 0.02 1 263 24 24 LEU C C 176.540 0.4 1 264 24 24 LEU CA C 54.611 0.4 1 265 24 24 LEU CB C 43.020 0.4 1 266 24 24 LEU CG C 26.517 0.4 1 267 24 24 LEU CD1 C 25.936 0.4 1 268 24 24 LEU CD2 C 22.553 0.4 1 269 24 24 LEU N N 120.737 0.4 1 270 25 25 THR H H 9.428 0.02 1 271 25 25 THR HA H 4.608 0.02 1 272 25 25 THR HB H 4.605 0.02 1 273 25 25 THR HG2 H 1.171 0.02 1 274 25 25 THR C C 175.520 0.4 1 275 25 25 THR CA C 59.648 0.4 1 276 25 25 THR CB C 71.660 0.4 1 277 25 25 THR CG2 C 21.269 0.4 1 278 25 25 THR N N 115.368 0.4 1 279 26 26 ALA H H 9.141 0.02 1 280 26 26 ALA HA H 3.802 0.02 1 281 26 26 ALA HB H 1.432 0.02 1 282 26 26 ALA C C 178.490 0.4 1 283 26 26 ALA CA C 55.606 0.4 1 284 26 26 ALA CB C 18.781 0.4 1 285 26 26 ALA N N 121.516 0.4 1 286 27 27 SER H H 9.016 0.02 1 287 28 28 SER H H 8.158 0.02 1 288 28 28 SER HA H 4.271 0.02 1 289 28 28 SER HB2 H 3.879 0.02 1 290 28 28 SER HB3 H 3.995 0.02 1 291 28 28 SER C C 172.900 0.4 1 292 28 28 SER CA C 60.770 0.4 1 293 28 28 SER CB C 63.799 0.4 1 294 28 28 SER N N 121.312 0.4 1 295 29 29 VAL H H 8.499 0.02 1 296 29 29 VAL HA H 4.345 0.02 1 297 29 29 VAL HB H 1.869 0.02 1 298 29 29 VAL HG1 H 1.019 0.02 1 299 29 29 VAL HG2 H 1.085 0.02 1 300 29 29 VAL C C 176.640 0.4 1 301 29 29 VAL CA C 62.365 0.4 1 302 29 29 VAL CB C 32.370 0.4 1 303 29 29 VAL CG1 C 22.005 0.4 1 304 29 29 VAL CG2 C 22.005 0.4 1 305 29 29 VAL N N 126.428 0.4 1 306 30 30 LEU H H 7.952 0.02 1 307 30 30 LEU HA H 4.781 0.02 1 308 30 30 LEU HB2 H 1.158 0.02 1 309 30 30 LEU HB3 H 2.356 0.02 1 310 30 30 LEU HG H 1.497 0.02 1 311 30 30 LEU HD1 H 0.670 0.02 1 312 30 30 LEU HD2 H 0.730 0.02 1 313 30 30 LEU C C 176.610 0.4 1 314 30 30 LEU CA C 54.500 0.4 1 315 30 30 LEU CB C 41.000 0.4 1 316 30 30 LEU CD1 C 26.906 0.4 1 317 30 30 LEU CD2 C 23.612 0.4 1 318 30 30 LEU N N 125.299 0.4 1 319 31 31 LEU H H 7.770 0.02 1 320 31 31 LEU HA H 4.085 0.02 1 321 31 31 LEU HB2 H 1.490 0.02 1 322 31 31 LEU HB3 H 1.670 0.02 1 323 31 31 LEU HG H 1.145 0.02 1 324 31 31 LEU HD1 H 0.713 0.02 1 325 31 31 LEU HD2 H 0.793 0.02 1 326 31 31 LEU C C 177.690 0.4 1 327 31 31 LEU CA C 57.451 0.4 1 328 31 31 LEU CB C 41.903 0.4 1 329 31 31 LEU CD2 C 27.486 0.4 1 330 31 31 LEU N N 121.963 0.4 1 331 32 32 GLY H H 9.117 0.02 1 332 32 32 GLY HA2 H 3.614 0.02 1 333 32 32 GLY HA3 H 4.315 0.02 1 334 32 32 GLY C C 173.630 0.4 1 335 32 32 GLY CA C 45.530 0.4 1 336 32 32 GLY N N 114.271 0.4 1 337 33 33 ASN H H 7.785 0.02 1 338 33 33 ASN HA H 4.926 0.02 1 339 33 33 ASN HB2 H 2.461 0.02 1 340 33 33 ASN HB3 H 2.629 0.02 1 341 33 33 ASN HD21 H 7.062 0.02 1 342 33 33 ASN HD22 H 7.873 0.02 1 343 33 33 ASN C C 174.440 0.4 1 344 33 33 ASN CA C 53.810 0.4 1 345 33 33 ASN CB C 41.636 0.4 1 346 33 33 ASN N N 117.210 0.4 1 347 33 33 ASN ND2 N 113.782 0.4 1 348 34 34 ILE H H 7.701 0.02 1 349 34 34 ILE HA H 4.536 0.02 1 350 34 34 ILE HB H 1.963 0.02 1 351 34 34 ILE HG12 H 1.490 0.02 1 352 34 34 ILE HG13 H 1.759 0.02 1 353 34 34 ILE HG2 H 0.994 0.02 1 354 34 34 ILE HD1 H 0.860 0.02 1 355 34 34 ILE C C 175.530 0.4 1 356 34 34 ILE CA C 58.025 0.4 1 357 34 34 ILE CB C 37.942 0.4 1 358 34 34 ILE CG1 C 26.905 0.4 1 359 34 34 ILE CG2 C 17.984 0.4 1 360 34 34 ILE CD1 C 12.949 0.4 1 361 34 34 ILE N N 119.467 0.4 1 362 35 35 PRO HA H 4.172 0.02 1 363 35 35 PRO HB2 H 1.868 0.02 1 364 35 35 PRO HB3 H 2.294 0.02 1 365 35 35 PRO HG2 H 1.972 0.02 1 366 35 35 PRO HG3 H 2.065 0.02 1 367 35 35 PRO HD2 H 3.868 0.02 1 368 35 35 PRO HD3 H 4.100 0.02 1 369 35 35 PRO C C 177.950 0.4 1 370 35 35 PRO CA C 65.219 0.4 1 371 35 35 PRO CB C 31.834 0.4 1 372 35 35 PRO CG C 27.205 0.4 1 373 35 35 PRO CD C 51.510 0.4 1 374 36 36 GLU H H 9.574 0.02 1 375 36 36 GLU HA H 3.973 0.02 1 376 36 36 GLU HB2 H 1.784 0.02 1 377 36 36 GLU HB3 H 2.012 0.02 1 378 36 36 GLU HG2 H 2.295 0.02 1 379 36 36 GLU HG3 H 2.838 0.02 1 380 36 36 GLU C C 176.590 0.4 1 381 36 36 GLU CA C 59.314 0.4 1 382 36 36 GLU CB C 29.760 0.4 1 383 36 36 GLU CG C 37.126 0.4 1 384 36 36 GLU N N 116.010 0.4 1 385 37 37 LEU H H 7.554 0.02 1 386 37 37 LEU HA H 4.305 0.02 1 387 37 37 LEU HB2 H 0.939 0.02 1 388 37 37 LEU HB3 H 2.173 0.02 1 389 37 37 LEU HG H 1.508 0.02 1 390 37 37 LEU HD1 H 0.804 0.02 1 391 37 37 LEU HD2 H 0.706 0.02 1 392 37 37 LEU C C 175.350 0.4 1 393 37 37 LEU CA C 53.255 0.4 1 394 37 37 LEU CB C 41.090 0.4 1 395 37 37 LEU CG C 26.955 0.4 1 396 37 37 LEU CD1 C 26.711 0.4 1 397 37 37 LEU CD2 C 23.998 0.4 1 398 37 37 LEU N N 120.504 0.4 1 399 38 38 ASP H H 7.527 0.02 1 400 38 38 ASP HA H 4.712 0.02 1 401 38 38 ASP HB2 H 2.670 0.02 1 402 38 38 ASP HB3 H 3.221 0.02 1 403 38 38 ASP C C 175.820 0.4 1 404 38 38 ASP CA C 51.840 0.4 1 405 38 38 ASP CB C 41.480 0.4 1 406 38 38 ASP N N 125.746 0.4 1 407 39 39 SER H H 8.616 0.02 1 408 39 39 SER C C 175.850 0.4 1 409 39 39 SER CA C 61.520 0.4 1 410 39 39 SER CB C 65.750 0.4 1 411 39 39 SER N N 112.447 0.4 1 412 40 40 MET H H 7.806 0.02 1 413 40 40 MET HA H 4.300 0.02 1 414 40 40 MET HB2 H 2.109 0.02 1 415 40 40 MET HB3 H 2.065 0.02 1 416 40 40 MET HG2 H 2.588 0.02 1 417 40 40 MET HG3 H 2.590 0.02 1 418 40 40 MET HE H 1.055 0.02 1 419 40 40 MET C C 177.760 0.4 1 420 40 40 MET CA C 57.451 0.4 1 421 40 40 MET CB C 32.076 0.4 1 422 40 40 MET CG C 32.270 0.4 1 423 40 40 MET N N 120.968 0.4 1 424 41 41 ALA H H 8.298 0.02 1 425 41 41 ALA HA H 4.172 0.02 1 426 41 41 ALA HB H 1.649 0.02 1 427 41 41 ALA C C 179.900 0.4 1 428 41 41 ALA CA C 55.094 0.4 1 429 41 41 ALA CB C 19.725 0.4 1 430 41 41 ALA N N 123.581 0.4 1 431 42 42 VAL H H 8.021 0.02 1 432 42 42 VAL HA H 3.004 0.02 1 433 42 42 VAL HB H 1.933 0.02 1 434 42 42 VAL HG1 H 0.360 0.02 1 435 42 42 VAL HG2 H 0.308 0.02 1 436 42 42 VAL C C 177.310 0.4 1 437 42 42 VAL CA C 67.121 0.4 1 438 42 42 VAL CB C 31.110 0.4 1 439 42 42 VAL CG1 C 20.865 0.4 1 440 42 42 VAL CG2 C 21.415 0.4 1 441 42 42 VAL N N 117.560 0.4 1 442 43 43 VAL H H 6.935 0.02 1 443 43 43 VAL HA H 3.567 0.02 1 444 43 43 VAL HB H 2.270 0.02 1 445 43 43 VAL HG1 H 0.954 0.02 1 446 43 43 VAL HG2 H 1.068 0.02 1 447 43 43 VAL C C 178.480 0.4 1 448 43 43 VAL CA C 56.890 0.4 1 449 43 43 VAL CB C 31.554 0.4 1 450 43 43 VAL CG1 C 21.115 0.4 1 451 43 43 VAL CG2 C 22.465 0.4 1 452 43 43 VAL N N 117.828 0.4 1 453 44 44 ASN H H 7.786 0.02 1 454 44 44 ASN HA H 4.566 0.02 1 455 44 44 ASN HB2 H 2.766 0.02 1 456 44 44 ASN HB3 H 2.914 0.02 1 457 44 44 ASN HD21 H 6.886 0.02 1 458 44 44 ASN HD22 H 7.552 0.02 1 459 44 44 ASN C C 178.670 0.4 1 460 44 44 ASN CA C 55.835 0.4 1 461 44 44 ASN CB C 37.692 0.4 1 462 44 44 ASN N N 118.787 0.4 1 463 44 44 ASN ND2 N 113.021 0.4 1 464 45 45 VAL H H 9.053 0.02 1 465 45 45 VAL HA H 3.617 0.02 1 466 45 45 VAL HB H 2.505 0.02 1 467 45 45 VAL HG1 H 1.060 0.02 1 468 45 45 VAL HG2 H 1.030 0.02 1 469 45 45 VAL C C 177.060 0.4 1 470 45 45 VAL CA C 67.375 0.4 1 471 45 45 VAL CB C 31.410 0.4 1 472 45 45 VAL CG1 C 21.830 0.4 1 473 45 45 VAL CG2 C 23.812 0.4 1 474 45 45 VAL N N 123.353 0.4 1 475 46 46 ILE H H 8.503 0.02 1 476 46 46 ILE HA H 3.780 0.02 1 477 46 46 ILE HB H 2.328 0.02 1 478 46 46 ILE HG12 H 1.513 0.02 1 479 46 46 ILE HG13 H 1.892 0.02 1 480 46 46 ILE HG2 H 0.990 0.02 1 481 46 46 ILE HD1 H 0.889 0.02 1 482 46 46 ILE C C 177.860 0.4 1 483 46 46 ILE CA C 65.325 0.4 1 484 46 46 ILE CB C 36.294 0.4 1 485 46 46 ILE CG1 C 28.649 0.4 1 486 46 46 ILE CG2 C 17.770 0.4 1 487 46 46 ILE CD1 C 12.169 0.4 1 488 46 46 ILE N N 120.377 0.4 1 489 47 47 THR H H 8.510 0.02 1 490 47 47 THR HA H 4.390 0.02 1 491 47 47 THR HB H 4.275 0.02 1 492 47 47 THR HG2 H 1.347 0.02 1 493 47 47 THR C C 176.360 0.4 1 494 47 47 THR CA C 66.231 0.4 1 495 47 47 THR CB C 69.150 0.4 1 496 47 47 THR CG2 C 22.000 0.4 1 497 47 47 THR N N 115.418 0.4 1 498 48 48 ALA H H 7.796 0.02 1 499 48 48 ALA HA H 4.297 0.02 1 500 48 48 ALA HB H 1.547 0.02 1 501 48 48 ALA C C 181.450 0.4 1 502 48 48 ALA CA C 55.254 0.4 1 503 48 48 ALA CB C 19.347 0.4 1 504 48 48 ALA N N 123.314 0.4 1 505 49 49 LEU H H 8.800 0.02 1 506 49 49 LEU HA H 4.225 0.02 1 507 49 49 LEU HB2 H 1.605 0.02 1 508 49 49 LEU HB3 H 1.605 0.02 1 509 49 49 LEU HG H 2.329 0.02 1 510 49 49 LEU HD1 H 0.990 0.02 1 511 49 49 LEU HD2 H 1.117 0.02 1 512 49 49 LEU C C 178.190 0.4 1 513 49 49 LEU CA C 58.486 0.4 1 514 49 49 LEU CB C 42.394 0.4 1 515 49 49 LEU CG C 26.324 0.4 1 516 49 49 LEU CD1 C 26.975 0.4 1 517 49 49 LEU CD2 C 24.386 0.4 1 518 49 49 LEU N N 120.530 0.4 1 519 50 50 GLU H H 8.766 0.02 1 520 50 50 GLU HA H 3.491 0.02 1 521 50 50 GLU HB2 H 2.216 0.02 1 522 50 50 GLU HB3 H 2.218 0.02 1 523 50 50 GLU HG2 H 2.880 0.02 1 524 50 50 GLU HG3 H 2.890 0.02 1 525 50 50 GLU C C 180.290 0.4 1 526 50 50 GLU CA C 59.769 0.4 1 527 50 50 GLU CB C 31.174 0.4 1 528 50 50 GLU CG C 38.280 0.4 1 529 50 50 GLU N N 119.031 0.4 1 530 51 51 GLU H H 7.949 0.02 1 531 51 51 GLU HA H 4.056 0.02 1 532 51 51 GLU HB2 H 2.050 0.02 1 533 51 51 GLU HB3 H 2.140 0.02 1 534 51 51 GLU HG2 H 2.263 0.02 1 535 51 51 GLU HG3 H 2.494 0.02 1 536 51 51 GLU C C 178.310 0.4 1 537 51 51 GLU CA C 58.421 0.4 1 538 51 51 GLU CB C 29.940 0.4 1 539 51 51 GLU CG C 36.630 0.4 1 540 51 51 GLU N N 116.169 0.4 1 541 52 52 TYR H H 8.072 0.02 1 542 52 52 TYR HA H 3.885 0.02 1 543 52 52 TYR HB2 H 2.425 0.02 1 544 52 52 TYR HB3 H 2.977 0.02 1 545 52 52 TYR HD1 H 5.726 0.02 1 546 52 52 TYR HD2 H 5.726 0.02 1 547 52 52 TYR HE1 H 6.414 0.02 1 548 52 52 TYR HE2 H 6.414 0.02 1 549 52 52 TYR C C 177.340 0.4 1 550 52 52 TYR CA C 61.605 0.4 1 551 52 52 TYR CB C 39.542 0.4 1 552 52 52 TYR CD1 C 133.021 0.4 1 553 52 52 TYR CD2 C 133.021 0.4 1 554 52 52 TYR CE1 C 117.787 0.4 1 555 52 52 TYR CE2 C 117.787 0.4 1 556 52 52 TYR N N 119.326 0.4 1 557 53 53 PHE H H 8.240 0.02 1 558 53 53 PHE HA H 4.190 0.02 1 559 53 53 PHE HB2 H 2.027 0.02 1 560 53 53 PHE HB3 H 2.931 0.02 1 561 53 53 PHE HD1 H 6.908 0.02 1 562 53 53 PHE HD2 H 7.360 0.02 1 563 53 53 PHE HE1 H 6.890 0.02 1 564 53 53 PHE HE2 H 7.175 0.02 1 565 53 53 PHE C C 174.510 0.4 1 566 53 53 PHE CA C 59.315 0.4 1 567 53 53 PHE CB C 39.812 0.4 1 568 53 53 PHE CD1 C 132.434 0.4 1 569 53 53 PHE CD2 C 132.434 0.4 1 570 53 53 PHE CE1 C 131.458 0.4 1 571 53 53 PHE CE2 C 131.458 0.4 1 572 53 53 PHE N N 113.024 0.4 1 573 54 54 ASP H H 7.593 0.02 1 574 54 54 ASP HA H 4.380 0.02 1 575 54 54 ASP HB2 H 2.345 0.02 1 576 54 54 ASP HB3 H 3.215 0.02 1 577 54 54 ASP C C 174.100 0.4 1 578 54 54 ASP CA C 54.810 0.4 1 579 54 54 ASP CB C 39.105 0.4 1 580 54 54 ASP N N 118.952 0.4 1 581 55 55 PHE H H 7.720 0.02 1 582 55 55 PHE HA H 5.075 0.02 1 583 55 55 PHE HB2 H 3.014 0.02 1 584 55 55 PHE HB3 H 3.348 0.02 1 585 55 55 PHE HD1 H 6.910 0.02 1 586 55 55 PHE HD2 H 6.910 0.02 1 587 55 55 PHE C C 174.380 0.4 1 588 55 55 PHE CA C 54.505 0.4 1 589 55 55 PHE CB C 40.696 0.4 1 590 55 55 PHE CD1 C 132.240 0.4 1 591 55 55 PHE CD2 C 132.240 0.4 1 592 55 55 PHE N N 113.101 0.4 1 593 56 56 SER H H 8.722 0.02 1 594 56 56 SER HA H 5.145 0.02 1 595 56 56 SER HB2 H 3.693 0.02 1 596 56 56 SER HB3 H 3.783 0.02 1 597 56 56 SER C C 174.120 0.4 1 598 56 56 SER CA C 56.657 0.4 1 599 56 56 SER CB C 64.989 0.4 1 600 56 56 SER N N 113.596 0.4 1 601 57 57 VAL H H 10.216 0.02 1 602 57 57 VAL HA H 4.243 0.02 1 603 57 57 VAL HB H 2.168 0.02 1 604 57 57 VAL HG1 H 1.109 0.02 1 605 57 57 VAL HG2 H 1.129 0.02 1 606 57 57 VAL C C 175.640 0.4 1 607 57 57 VAL CA C 61.737 0.4 1 608 57 57 VAL CB C 32.882 0.4 1 609 57 57 VAL CG1 C 22.719 0.4 1 610 57 57 VAL CG2 C 23.106 0.4 1 611 57 57 VAL N N 127.579 0.4 1 612 58 58 ASP H H 9.393 0.02 1 613 58 58 ASP HA H 4.846 0.02 1 614 58 58 ASP HB2 H 2.609 0.02 1 615 58 58 ASP HB3 H 2.805 0.02 1 616 58 58 ASP C C 177.210 0.4 1 617 58 58 ASP CA C 53.545 0.4 1 618 58 58 ASP CB C 42.685 0.4 1 619 58 58 ASP N N 129.386 0.4 1 620 59 59 ASP H H 8.693 0.02 1 621 59 59 ASP HA H 4.286 0.02 1 622 59 59 ASP HB2 H 2.606 0.02 1 623 59 59 ASP HB3 H 2.670 0.02 1 624 59 59 ASP C C 177.260 0.4 1 625 59 59 ASP CA C 57.360 0.4 1 626 59 59 ASP CB C 40.650 0.4 1 627 59 59 ASP N N 121.949 0.4 1 628 60 60 ASP H H 8.463 0.02 1 629 60 60 ASP HA H 4.562 0.02 1 630 60 60 ASP HB2 H 2.690 0.02 1 631 60 60 ASP HB3 H 2.735 0.02 1 632 60 60 ASP C C 176.920 0.4 1 633 60 60 ASP CA C 54.920 0.4 1 634 60 60 ASP CB C 40.546 0.4 1 635 60 60 ASP N N 115.110 0.4 1 636 61 61 GLU H H 7.903 0.02 1 637 61 61 GLU HA H 4.315 0.02 1 638 61 61 GLU HB2 H 2.170 0.02 1 639 61 61 GLU HB3 H 2.390 0.02 1 640 61 61 GLU HG2 H 2.385 0.02 1 641 61 61 GLU HG3 H 2.519 0.02 1 642 61 61 GLU C C 175.850 0.4 1 643 61 61 GLU CA C 59.950 0.4 1 644 61 61 GLU CB C 37.440 0.4 1 645 61 61 GLU CG C 31.506 0.4 1 646 61 61 GLU N N 117.845 0.4 1 647 62 62 ILE H H 7.398 0.02 1 648 62 62 ILE HA H 4.161 0.02 1 649 62 62 ILE HB H 1.757 0.02 1 650 62 62 ILE HG12 H 0.989 0.02 1 651 62 62 ILE HG13 H 1.397 0.02 1 652 62 62 ILE HG2 H 0.671 0.02 1 653 62 62 ILE HD1 H 0.603 0.02 1 654 62 62 ILE C C 174.080 0.4 1 655 62 62 ILE CA C 59.695 0.4 1 656 62 62 ILE CB C 39.334 0.4 1 657 62 62 ILE CG1 C 26.975 0.4 1 658 62 62 ILE CG2 C 17.975 0.4 1 659 62 62 ILE CD1 C 13.081 0.4 1 660 62 62 ILE N N 117.037 0.4 1 661 63 63 SER H H 8.382 0.02 1 662 63 63 SER HA H 4.773 0.02 1 663 63 63 SER HB2 H 3.852 0.02 1 664 63 63 SER HB3 H 4.185 0.02 1 665 63 63 SER C C 174.820 0.4 1 666 63 63 SER CA C 56.739 0.4 1 667 63 63 SER CB C 67.280 0.4 1 668 63 63 SER N N 119.338 0.4 1 669 64 64 ALA HA H 4.033 0.02 1 670 64 64 ALA HB H 1.388 0.02 1 671 64 64 ALA C C 180.200 0.4 1 672 64 64 ALA CA C 55.517 0.4 1 673 64 64 ALA CB C 17.970 0.4 1 674 65 65 GLN H H 7.988 0.02 1 675 65 65 GLN HA H 4.065 0.02 1 676 65 65 GLN HB2 H 1.994 0.02 1 677 65 65 GLN HB3 H 2.025 0.02 1 678 65 65 GLN HG2 H 2.415 0.02 1 679 65 65 GLN HG3 H 2.415 0.02 1 680 65 65 GLN HE21 H 6.857 0.02 1 681 65 65 GLN HE22 H 7.613 0.02 1 682 65 65 GLN C C 178.540 0.4 1 683 65 65 GLN CA C 58.725 0.4 1 684 65 65 GLN CB C 28.261 0.4 1 685 65 65 GLN CG C 34.940 0.4 1 686 65 65 GLN N N 115.454 0.4 1 687 65 65 GLN NE2 N 112.860 0.4 1 688 66 66 THR H H 7.742 0.02 1 689 66 66 THR HA H 3.630 0.02 1 690 66 66 THR HB H 3.868 0.02 1 691 66 66 THR HG2 H 0.495 0.02 1 692 66 66 THR C C 174.760 0.4 1 693 66 66 THR CA C 66.625 0.4 1 694 66 66 THR CB C 68.775 0.4 1 695 66 66 THR CG2 C 22.175 0.4 1 696 66 66 THR N N 118.442 0.4 1 697 67 67 PHE H H 7.186 0.02 1 698 67 67 PHE HA H 4.236 0.02 1 699 67 67 PHE HB2 H 2.660 0.02 1 700 67 67 PHE HB3 H 3.545 0.02 1 701 67 67 PHE HD1 H 7.094 0.02 1 702 67 67 PHE HD2 H 7.094 0.02 1 703 67 67 PHE HE1 H 6.998 0.02 1 704 67 67 PHE HE2 H 6.998 0.02 1 705 67 67 PHE C C 173.620 0.4 1 706 67 67 PHE CA C 57.549 0.4 1 707 67 67 PHE CB C 39.786 0.4 1 708 67 67 PHE CD1 C 131.262 0.4 1 709 67 67 PHE CD2 C 131.262 0.4 1 710 67 67 PHE CE1 C 131.262 0.4 1 711 67 67 PHE CE2 C 131.262 0.4 1 712 67 67 PHE N N 114.410 0.4 1 713 68 68 GLU H H 7.421 0.02 1 714 68 68 GLU HA H 4.169 0.02 1 715 68 68 GLU HB2 H 2.230 0.02 1 716 68 68 GLU HB3 H 2.292 0.02 1 717 68 68 GLU HG2 H 2.403 0.02 1 718 68 68 GLU HG3 H 2.505 0.02 1 719 68 68 GLU C C 178.570 0.4 1 720 68 68 GLU CA C 60.631 0.4 1 721 68 68 GLU CB C 36.881 0.4 1 722 68 68 GLU CG C 30.750 0.4 1 723 68 68 GLU N N 121.560 0.4 1 724 69 69 THR H H 8.528 0.02 1 725 69 69 THR HA H 5.477 0.02 1 726 69 69 THR HB H 4.570 0.02 1 727 69 69 THR HG2 H 1.125 0.02 1 728 69 69 THR C C 174.740 0.4 1 729 69 69 THR CA C 58.671 0.4 1 730 69 69 THR CB C 74.640 0.4 1 731 69 69 THR CG2 C 22.074 0.4 1 732 69 69 THR N N 105.752 0.4 1 733 70 70 LEU H H 7.978 0.02 1 734 70 70 LEU HA H 4.136 0.02 1 735 70 70 LEU HD1 H 0.618 0.02 1 736 70 70 LEU HD2 H 0.912 0.02 1 737 70 70 LEU C C 178.150 0.4 1 738 70 70 LEU CA C 55.339 0.4 1 739 70 70 LEU CD1 C 26.211 0.4 1 740 70 70 LEU CD2 C 24.522 0.4 1 741 70 70 LEU N N 119.743 0.4 1 742 71 71 GLY H H 9.017 0.02 1 743 71 71 GLY HA2 H 3.685 0.02 1 744 71 71 GLY HA3 H 3.891 0.02 1 745 71 71 GLY C C 173.310 0.4 1 746 71 71 GLY CA C 47.250 0.4 1 747 71 71 GLY N N 105.973 0.4 1 748 72 72 SER H H 8.705 0.02 1 749 72 72 SER HA H 4.095 0.02 1 750 72 72 SER HB2 H 4.088 0.02 1 751 72 72 SER HB3 H 4.091 0.02 1 752 72 72 SER C C 177.630 0.4 1 753 72 72 SER CA C 62.615 0.4 1 754 72 72 SER CB C 65.376 0.4 1 755 72 72 SER N N 119.499 0.4 1 756 73 73 LEU H H 7.793 0.02 1 757 73 73 LEU HA H 4.237 0.02 1 758 73 73 LEU HB2 H 1.397 0.02 1 759 73 73 LEU HB3 H 1.937 0.02 1 760 73 73 LEU HD1 H 0.305 0.02 1 761 73 73 LEU HD2 H 0.587 0.02 1 762 73 73 LEU C C 178.250 0.4 1 763 73 73 LEU CA C 57.711 0.4 1 764 73 73 LEU CB C 42.016 0.4 1 765 73 73 LEU CD1 C 22.449 0.4 1 766 73 73 LEU CD2 C 26.296 0.4 1 767 73 73 LEU N N 128.486 0.4 1 768 74 74 ALA H H 8.598 0.02 1 769 74 74 ALA HA H 3.989 0.02 1 770 74 74 ALA HB H 1.473 0.02 1 771 74 74 ALA C C 180.420 0.4 1 772 74 74 ALA CA C 55.654 0.4 1 773 74 74 ALA CB C 17.595 0.4 1 774 74 74 ALA N N 121.021 0.4 1 775 75 75 LEU H H 8.772 0.02 1 776 75 75 LEU HA H 4.058 0.02 1 777 75 75 LEU HB2 H 1.554 0.02 1 778 75 75 LEU HB3 H 1.767 0.02 1 779 75 75 LEU HG H 1.595 0.02 1 780 75 75 LEU HD1 H 0.733 0.02 1 781 75 75 LEU HD2 H 0.772 0.02 1 782 75 75 LEU C C 178.750 0.4 1 783 75 75 LEU CA C 57.795 0.4 1 784 75 75 LEU CB C 41.894 0.4 1 785 75 75 LEU CG C 26.905 0.4 1 786 75 75 LEU CD1 C 24.774 0.4 1 787 75 75 LEU CD2 C 23.904 0.4 1 788 75 75 LEU N N 121.313 0.4 1 789 76 76 PHE H H 7.884 0.02 1 790 76 76 PHE HA H 4.271 0.02 1 791 76 76 PHE HB2 H 3.264 0.02 1 792 76 76 PHE HB3 H 3.408 0.02 1 793 76 76 PHE HD1 H 7.107 0.02 1 794 76 76 PHE HD2 H 7.107 0.02 1 795 76 76 PHE HE1 H 6.998 0.02 1 796 76 76 PHE HE2 H 6.998 0.02 1 797 76 76 PHE C C 176.830 0.4 1 798 76 76 PHE CA C 60.951 0.4 1 799 76 76 PHE CB C 38.606 0.4 1 800 76 76 PHE CD1 C 132.148 0.4 1 801 76 76 PHE CD2 C 132.148 0.4 1 802 76 76 PHE N N 122.018 0.4 1 803 77 77 VAL H H 7.596 0.02 1 804 77 77 VAL HA H 2.772 0.02 1 805 77 77 VAL HB H 1.930 0.02 1 806 77 77 VAL HG1 H -0.278 0.02 1 807 77 77 VAL HG2 H 0.956 0.02 1 808 77 77 VAL C C 176.410 0.4 1 809 77 77 VAL CA C 67.025 0.4 1 810 77 77 VAL CB C 31.148 0.4 1 811 77 77 VAL CG1 C 19.928 0.4 1 812 77 77 VAL CG2 C 23.830 0.4 1 813 77 77 VAL N N 118.986 0.4 1 814 78 78 GLU H H 7.741 0.02 1 815 78 78 GLU HA H 3.777 0.02 1 816 78 78 GLU HB2 H 2.207 0.02 1 817 78 78 GLU HB3 H 2.207 0.02 1 818 78 78 GLU HG2 H 2.299 0.02 1 819 78 78 GLU HG3 H 2.299 0.02 1 820 78 78 GLU C C 178.240 0.4 1 821 78 78 GLU CA C 59.725 0.4 1 822 78 78 GLU CB C 35.597 0.4 1 823 78 78 GLU CG C 29.770 0.4 1 824 78 78 GLU N N 118.036 0.4 1 825 79 79 HIS H H 8.347 0.02 1 826 79 79 HIS HA H 4.206 0.02 1 827 79 79 HIS HB2 H 3.095 0.02 1 828 79 79 HIS HB3 H 3.099 0.02 1 829 79 79 HIS HD2 H 6.691 0.02 1 830 79 79 HIS HE1 H 7.616 0.02 1 831 79 79 HIS C C 178.240 0.4 1 832 79 79 HIS CA C 59.315 0.4 1 833 79 79 HIS CB C 29.926 0.4 1 834 79 79 HIS CD2 C 119.545 0.4 1 835 79 79 HIS CE1 C 138.294 0.4 1 836 79 79 HIS N N 119.701 0.4 1 837 80 80 LYS H H 7.906 0.02 1 838 80 80 LYS HA H 3.567 0.02 1 839 80 80 LYS HB2 H 0.692 0.02 1 840 80 80 LYS HB3 H 0.846 0.02 1 841 80 80 LYS HG2 H 0.027 0.02 1 842 80 80 LYS HG3 H 0.188 0.02 1 843 80 80 LYS HD2 H 1.068 0.02 1 844 80 80 LYS HD3 H 1.185 0.02 1 845 80 80 LYS HE2 H 2.246 0.02 1 846 80 80 LYS HE3 H 2.444 0.02 1 847 80 80 LYS C C 179.210 0.4 1 848 80 80 LYS CA C 57.140 0.4 1 849 80 80 LYS CB C 30.256 0.4 1 850 80 80 LYS CG C 23.145 0.4 1 851 80 80 LYS CD C 26.235 0.4 1 852 80 80 LYS CE C 41.694 0.4 1 853 80 80 LYS N N 120.453 0.4 1 854 81 81 LEU H H 7.782 0.02 1 855 81 81 LEU HA H 4.156 0.02 1 856 81 81 LEU HB2 H 1.485 0.02 1 857 81 81 LEU HB3 H 1.669 0.02 1 858 81 81 LEU HG H 0.988 0.02 1 859 81 81 LEU HD1 H 0.486 0.02 1 860 81 81 LEU HD2 H 0.997 0.02 1 861 81 81 LEU C C 178.550 0.4 1 862 81 81 LEU CA C 56.381 0.4 1 863 81 81 LEU CB C 41.779 0.4 1 864 81 81 LEU CG C 26.541 0.4 1 865 81 81 LEU CD1 C 26.188 0.4 1 866 81 81 LEU CD2 C 23.224 0.4 1 867 81 81 LEU N N 118.004 0.4 1 868 82 82 SER H H 7.738 0.02 1 869 82 82 SER HA H 4.355 0.02 1 870 82 82 SER HB2 H 3.853 0.02 1 871 82 82 SER HB3 H 3.894 0.02 1 872 82 82 SER C C 174.800 0.4 1 873 82 82 SER CA C 59.691 0.4 1 874 82 82 SER CB C 63.747 0.4 1 875 82 82 SER N N 114.202 0.4 1 876 83 83 HIS H H 7.843 0.02 1 877 83 83 HIS HA H 4.567 0.02 1 878 83 83 HIS HB2 H 2.944 0.02 1 879 83 83 HIS HB3 H 3.124 0.02 1 880 83 83 HIS C C 176.070 0.4 1 881 83 83 HIS CA C 57.412 0.4 1 882 83 83 HIS CB C 30.670 0.4 1 stop_ save_