data_5846 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Hypothetical protein NMA1147: the Northeast Structural Genomics Consortium Target MR19 ; _BMRB_accession_number 5846 _BMRB_flat_file_name bmr5846.str _Entry_type original _Submission_date 2003-06-25 _Accession_date 2003-06-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Xu Duangxiang . . 3 Sukumaran Dinesh . . 4 Chiang Yiwen . . 5 Acton Tom . . 6 Montelione Gaetano T. . 7 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 527 "13C chemical shifts" 377 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-30 original author . stop_ _Original_release_date 2004-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of the Hypothetical protein NMA1147 from Neisseria meningitidis reveals a distinct 5-helix bundle. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15103637 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Sukumaran DK. . . 3 Xu Duangxiang . . 4 Chiang Yiwen . . 5 Acton Tom . . 6 Goldsmith-Fischman S. . . 7 Honig B. . . 8 Montelione Gaetano T. . 9 Szyperski Thomas . . stop_ _Journal_abbreviation Proteins _Journal_volume 55 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 756 _Page_last 758 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_MR19 _Saveframe_category molecular_system _Mol_system_name 'MR19 monomer' _Abbreviation_common MR19 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MR19 monomer' $MR19 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MR19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hypothetical protein NMA1147' _Abbreviation_common MR19 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MMVFDDIAKRKIRFQTRRGL LELDLIFGRFMEKEFEHLSD KELSEFSEILEFQDQELLAL INGHSETDKGHLIPMLEKIR RA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 VAL 4 PHE 5 ASP 6 ASP 7 ILE 8 ALA 9 LYS 10 ARG 11 LYS 12 ILE 13 ARG 14 PHE 15 GLN 16 THR 17 ARG 18 ARG 19 GLY 20 LEU 21 LEU 22 GLU 23 LEU 24 ASP 25 LEU 26 ILE 27 PHE 28 GLY 29 ARG 30 PHE 31 MET 32 GLU 33 LYS 34 GLU 35 PHE 36 GLU 37 HIS 38 LEU 39 SER 40 ASP 41 LYS 42 GLU 43 LEU 44 SER 45 GLU 46 PHE 47 SER 48 GLU 49 ILE 50 LEU 51 GLU 52 PHE 53 GLN 54 ASP 55 GLN 56 GLU 57 LEU 58 LEU 59 ALA 60 LEU 61 ILE 62 ASN 63 GLY 64 HIS 65 SER 66 GLU 67 THR 68 ASP 69 LYS 70 GLY 71 HIS 72 LEU 73 ILE 74 PRO 75 MET 76 LEU 77 GLU 78 LYS 79 ILE 80 ARG 81 ARG 82 ALA 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 PDB 1PUZ "Solution Nmr Structure Of Protein Nma1147 From Neisseria Meningitidis. Northeast Structural Genomics Consortium Target Mr19" 100.00 82 100.00 100.00 5.61e-49 EMBL CAM08353 "hypothetical protein NMA1147 [Neisseria meningitidis Z2491]" 100.00 82 100.00 100.00 5.61e-49 EMBL CAM10206 "hypothetical protein NMC0929 [Neisseria meningitidis FAM18]" 100.00 82 100.00 100.00 5.61e-49 EMBL CAX50273 "conserved hypothetical TPR-containing protein [Neisseria meningitidis 8013]" 100.00 82 100.00 100.00 5.61e-49 EMBL CBA05473 "conserved hypothetical protein [Neisseria meningitidis alpha14]" 100.00 82 100.00 100.00 5.61e-49 EMBL CBA07140 "conserved hypothetical protein [Neisseria meningitidis alpha275]" 100.00 82 100.00 100.00 5.61e-49 GB AAF41358 "conserved hypothetical protein [Neisseria meningitidis MC58]" 100.00 82 100.00 100.00 5.61e-49 GB AAW89615 "conserved hypothetical protein [Neisseria gonorrhoeae FA 1090]" 100.00 82 98.78 100.00 5.06e-48 GB ABX73078 "conserved hypothetical protein [Neisseria meningitidis 053442]" 100.00 82 100.00 100.00 5.61e-49 GB ACF29560 "Conserved hypothetical protein [Neisseria gonorrhoeae NCCP11945]" 100.00 82 98.78 100.00 5.06e-48 GB ADO31929 "hypothetical protein NMBB_1677 [Neisseria meningitidis alpha710]" 100.00 82 100.00 100.00 5.61e-49 REF NP_273990 "hypothetical protein NMB0952 [Neisseria meningitidis MC58]" 100.00 82 100.00 100.00 5.61e-49 REF WP_002213764 "hypothetical protein [Neisseria meningitidis]" 100.00 82 100.00 100.00 5.61e-49 REF WP_002219394 "hypothetical protein [Neisseria meningitidis]" 98.78 81 100.00 100.00 3.47e-48 REF WP_003688400 "hypothetical protein [Neisseria gonorrhoeae]" 100.00 82 98.78 100.00 5.06e-48 REF WP_003709811 "MULTISPECIES: hypothetical protein [Neisseria]" 100.00 82 97.56 97.56 2.18e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MR19 'Neisseria meningitidis' 487 Bacteria . Neisseria meningitidis 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 $MR19 'recombinant technology' . . . . . 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 $MR19 1.0 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MR19 1.0 mM '[U-5% 13C; U-100% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCACB _Sample_label . save_ save_HNNCAHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCAHA _Sample_label . save_ save_HACA(co)NHN_8 _Saveframe_category NMR_applied_experiment _Experiment_name HACA(co)NHN _Sample_label . save_ save_HABCAB(co)NHN_9 _Saveframe_category NMR_applied_experiment _Experiment_name HABCAB(co)NHN _Sample_label . save_ save_HCCHTOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNNCAHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HACA(co)NHN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HABCAB(co)NHN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 na temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-13C NOESY' HNHA HSQC HNCO HNNCACB HNNCAHA HACA(co)NHN HABCAB(co)NHN HCCHTOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'MR19 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET CG C 36.0 0.1 1 2 . 1 MET HG2 H 2.30 0.01 2 3 . 1 MET HG3 H 2.40 0.01 2 4 . 2 MET CA C 55.5 0.1 1 5 . 2 MET HA H 4.41 0.01 1 6 . 2 MET CB C 33.1 0.1 1 7 . 2 MET HB2 H 1.88 0.01 1 8 . 2 MET HB3 H 1.88 0.01 1 9 . 2 MET CG C 31.6 0.1 1 10 . 2 MET HG2 H 2.27 0.01 2 11 . 2 MET HG3 H 2.33 0.01 2 12 . 2 MET C C 174.3 0.1 1 13 . 3 VAL N N 122.6 0.1 1 14 . 3 VAL H H 8.06 0.01 1 15 . 3 VAL CA C 61.7 0.1 1 16 . 3 VAL HA H 4.10 0.01 1 17 . 3 VAL CB C 33.1 0.1 1 18 . 3 VAL HB H 1.91 0.01 1 19 . 3 VAL HG1 H 0.85 0.01 2 20 . 3 VAL HG2 H 0.91 0.01 2 21 . 3 VAL CG1 C 20.7 0.1 1 22 . 3 VAL CG2 C 20.7 0.1 1 23 . 3 VAL C C 175.9 0.1 1 24 . 4 PHE N N 126.7 0.1 1 25 . 4 PHE H H 8.71 0.01 1 26 . 4 PHE CA C 58.1 0.1 1 27 . 4 PHE HA H 4.42 0.01 1 28 . 4 PHE CB C 39.5 0.1 1 29 . 4 PHE HB2 H 2.76 0.01 2 30 . 4 PHE HB3 H 3.02 0.01 2 31 . 4 PHE HD1 H 7.11 0.01 1 32 . 4 PHE HD2 H 7.11 0.01 1 33 . 4 PHE HE1 H 7.33 0.01 1 34 . 4 PHE HE2 H 7.33 0.01 1 35 . 4 PHE CD1 C 131.5 0.1 1 36 . 4 PHE CE1 C 131.5 0.1 1 37 . 4 PHE CZ C 128.9 0.1 1 38 . 4 PHE HZ H 7.16 0.01 1 39 . 4 PHE C C 174.7 0.1 1 40 . 5 ASP N N 124.0 0.1 1 41 . 5 ASP H H 7.82 0.01 1 42 . 5 ASP CA C 52.3 0.1 1 43 . 5 ASP HA H 4.75 0.01 1 44 . 5 ASP CB C 41.0 0.1 1 45 . 5 ASP HB2 H 2.72 0.01 2 46 . 5 ASP HB3 H 3.17 0.01 2 47 . 5 ASP C C 175.5 0.1 1 48 . 6 ASP N N 118.6 0.1 1 49 . 6 ASP H H 8.46 0.01 1 50 . 6 ASP CA C 57.8 0.1 1 51 . 6 ASP HA H 4.38 0.01 1 52 . 6 ASP CB C 40.6 0.1 1 53 . 6 ASP HB2 H 2.69 0.01 1 54 . 6 ASP HB3 H 2.69 0.01 1 55 . 6 ASP C C 178.5 0.1 1 56 . 7 ILE N N 121.3 0.1 1 57 . 7 ILE H H 7.66 0.01 1 58 . 7 ILE CA C 64.3 0.1 1 59 . 7 ILE HA H 3.70 0.01 1 60 . 7 ILE CB C 37.1 0.1 1 61 . 7 ILE HB H 2.08 0.01 1 62 . 7 ILE HG2 H 0.94 0.01 1 63 . 7 ILE CG2 C 17.1 0.1 1 64 . 7 ILE CG1 C 28.8 0.1 1 65 . 7 ILE HG12 H 1.62 0.01 2 66 . 7 ILE HG13 H 1.24 0.01 2 67 . 7 ILE HD1 H 0.90 0.01 1 68 . 7 ILE CD1 C 12.4 0.1 1 69 . 7 ILE C C 178.3 0.1 1 70 . 8 ALA N N 124.9 0.1 1 71 . 8 ALA H H 8.27 0.01 1 72 . 8 ALA CA C 55.0 0.1 1 73 . 8 ALA HA H 4.21 0.01 1 74 . 8 ALA HB H 1.67 0.01 1 75 . 8 ALA CB C 19.2 0.1 1 76 . 8 ALA C C 181.4 0.1 1 77 . 9 LYS N N 118.1 0.1 1 78 . 9 LYS H H 8.56 0.01 1 79 . 9 LYS CA C 60.8 0.1 1 80 . 9 LYS HA H 4.11 0.01 1 81 . 9 LYS CB C 32.7 0.1 1 82 . 9 LYS HB2 H 2.05 0.01 1 83 . 9 LYS HB3 H 2.05 0.01 1 84 . 9 LYS CG C 27.7 0.1 1 85 . 9 LYS HG2 H 1.26 0.01 2 86 . 9 LYS HG3 H 1.79 0.01 2 87 . 9 LYS CD C 29.0 0.1 1 88 . 9 LYS HD2 H 1.64 0.01 1 89 . 9 LYS HD3 H 1.64 0.01 1 90 . 9 LYS CE C 41.9 0.1 1 91 . 9 LYS HE2 H 2.78 0.01 1 92 . 9 LYS HE3 H 2.78 0.01 1 93 . 9 LYS C C 178.2 0.1 1 94 . 10 ARG N N 121.2 0.1 1 95 . 10 ARG H H 8.13 0.01 1 96 . 10 ARG CA C 59.7 0.1 1 97 . 10 ARG HA H 3.96 0.01 1 98 . 10 ARG CB C 29.9 0.1 1 99 . 10 ARG HB2 H 1.99 0.01 1 100 . 10 ARG HB3 H 1.99 0.01 1 101 . 10 ARG CG C 27.8 0.1 1 102 . 10 ARG HG2 H 1.59 0.01 2 103 . 10 ARG HG3 H 1.82 0.01 2 104 . 10 ARG CD C 43.7 0.1 1 105 . 10 ARG HD2 H 3.18 0.01 2 106 . 10 ARG HD3 H 3.24 0.01 2 107 . 10 ARG C C 178.4 0.1 1 108 . 11 LYS N N 120.6 0.1 1 109 . 11 LYS H H 7.79 0.01 1 110 . 11 LYS CA C 59.5 0.1 1 111 . 11 LYS HA H 4.12 0.01 1 112 . 11 LYS CB C 32.0 0.1 1 113 . 11 LYS HB2 H 2.04 0.01 2 114 . 11 LYS HB3 H 1.98 0.01 2 115 . 11 LYS CG C 25.3 0.1 1 116 . 11 LYS HG2 H 1.40 0.01 2 117 . 11 LYS HG3 H 1.61 0.01 2 118 . 11 LYS CD C 29.4 0.1 1 119 . 11 LYS HD2 H 1.70 0.01 1 120 . 11 LYS HD3 H 1.70 0.01 1 121 . 11 LYS CE C 42.0 0.1 1 122 . 11 LYS HE2 H 2.93 0.01 1 123 . 11 LYS HE3 H 2.93 0.01 1 124 . 11 LYS C C 179.0 0.1 1 125 . 12 ILE N N 120.0 0.1 1 126 . 12 ILE H H 7.67 0.01 1 127 . 12 ILE CA C 64.3 0.1 1 128 . 12 ILE HA H 3.81 0.01 1 129 . 12 ILE CB C 37.9 0.1 1 130 . 12 ILE HB H 2.10 0.01 1 131 . 12 ILE HG2 H 0.91 0.01 1 132 . 12 ILE CG2 C 18.1 0.1 1 133 . 12 ILE CG1 C 29.0 0.1 1 134 . 12 ILE HG12 H 1.93 0.01 2 135 . 12 ILE HG13 H 1.11 0.01 2 136 . 12 ILE HD1 H 0.96 0.01 1 137 . 12 ILE CD1 C 14.3 0.1 1 138 . 12 ILE C C 177.5 0.1 1 139 . 13 ARG N N 118.2 0.1 1 140 . 13 ARG H H 8.04 0.01 1 141 . 13 ARG CA C 59.7 0.1 1 142 . 13 ARG HA H 3.59 0.01 1 143 . 13 ARG CB C 29.4 0.1 1 144 . 13 ARG HB2 H 1.69 0.01 1 145 . 13 ARG HB3 H 1.69 0.01 1 146 . 13 ARG CG C 27.8 0.1 1 147 . 13 ARG HG2 H 1.07 0.01 2 148 . 13 ARG HG3 H 1.42 0.01 2 149 . 13 ARG CD C 43.0 0.1 1 150 . 13 ARG HD2 H 2.97 0.01 2 151 . 13 ARG HD3 H 3.06 0.01 2 152 . 13 ARG C C 180.2 0.1 1 153 . 14 PHE N N 121.0 0.1 1 154 . 14 PHE H H 8.11 0.01 1 155 . 14 PHE CA C 60.2 0.1 1 156 . 14 PHE HA H 4.35 0.01 1 157 . 14 PHE CB C 38.5 0.1 1 158 . 14 PHE HB2 H 3.24 0.01 2 159 . 14 PHE HB3 H 3.31 0.01 2 160 . 14 PHE HD1 H 7.27 0.01 1 161 . 14 PHE HD2 H 7.27 0.01 1 162 . 14 PHE HE1 H 7.35 0.01 1 163 . 14 PHE HE2 H 7.35 0.01 1 164 . 14 PHE CD1 C 131.4 0.1 1 165 . 14 PHE CE1 C 131.2 0.1 1 166 . 14 PHE CZ C 129.6 0.1 1 167 . 14 PHE HZ H 7.30 0.01 1 168 . 14 PHE C C 177.9 0.1 1 169 . 15 GLN N N 119.1 0.1 1 170 . 15 GLN H H 7.93 0.01 1 171 . 15 GLN CA C 57.4 0.1 1 172 . 15 GLN HA H 4.18 0.01 1 173 . 15 GLN CB C 30.2 0.1 1 174 . 15 GLN HB2 H 2.05 0.01 2 175 . 15 GLN HB3 H 2.26 0.01 2 176 . 15 GLN CG C 34.8 0.1 1 177 . 15 GLN HG2 H 2.41 0.01 2 178 . 15 GLN HG3 H 2.61 0.01 2 179 . 15 GLN NE2 N 110.7 0.1 1 180 . 15 GLN HE21 H 7.33 0.01 2 181 . 15 GLN HE22 H 6.76 0.01 2 182 . 15 GLN C C 175.9 0.1 1 183 . 16 THR N N 109.0 0.1 1 184 . 16 THR H H 7.51 0.01 1 185 . 16 THR CA C 62.9 0.1 1 186 . 16 THR HA H 3.73 0.01 1 187 . 16 THR CB C 69.8 0.1 1 188 . 16 THR HB H 4.23 0.01 1 189 . 16 THR HG2 H 1.24 0.01 1 190 . 16 THR HG1 H 5.60 0.01 1 191 . 16 THR CG2 C 22.2 0.1 1 192 . 16 THR C C 173.3 0.1 1 193 . 17 ARG N N 121.3 0.1 1 194 . 17 ARG H H 7.08 0.01 1 195 . 17 ARG CA C 54.0 0.1 1 196 . 17 ARG HA H 4.77 0.01 1 197 . 17 ARG CB C 30.8 0.1 1 198 . 17 ARG HB2 H 2.09 0.01 2 199 . 17 ARG HB3 H 2.34 0.01 2 200 . 17 ARG CG C 27.3 0.1 1 201 . 17 ARG HG2 H 1.51 0.01 2 202 . 17 ARG HG3 H 1.62 0.01 2 203 . 17 ARG CD C 43.4 0.1 1 204 . 17 ARG HD2 H 2.99 0.01 2 205 . 17 ARG HD3 H 3.08 0.01 2 206 . 17 ARG C C 175.9 0.1 1 207 . 18 ARG N N 124.9 0.1 1 208 . 18 ARG H H 9.39 0.01 1 209 . 18 ARG CA C 51.4 0.1 1 210 . 18 ARG HA H 4.93 0.01 1 211 . 18 ARG CB C 29.8 0.1 1 212 . 18 ARG HB2 H 1.60 0.01 2 213 . 18 ARG HB3 H 1.65 0.01 2 214 . 18 ARG CG C 27.3 0.1 1 215 . 18 ARG HG2 H 1.51 0.01 2 216 . 18 ARG HG3 H 1.60 0.01 2 217 . 18 ARG CD C 43.4 0.1 1 218 . 18 ARG HD2 H 2.99 0.01 2 219 . 18 ARG HD3 H 3.08 0.01 2 220 . 18 ARG C C 176.2 0.1 1 221 . 19 GLY N N 110.4 0.1 1 222 . 19 GLY H H 9.02 0.01 1 223 . 19 GLY CA C 45.8 0.1 1 224 . 19 GLY HA2 H 3.79 0.01 2 225 . 19 GLY HA3 H 4.00 0.01 2 226 . 19 GLY C C 174.0 0.1 1 227 . 20 LEU N N 121.1 0.1 1 228 . 20 LEU H H 7.09 0.01 1 229 . 20 LEU CA C 53.5 0.1 1 230 . 20 LEU HA H 4.64 0.01 1 231 . 20 LEU CB C 43.2 0.1 1 232 . 20 LEU HB2 H 1.56 0.01 2 233 . 20 LEU HB3 H 1.73 0.01 2 234 . 20 LEU CG C 27.3 0.1 1 235 . 20 LEU HG H 1.67 0.01 1 236 . 20 LEU HD1 H 1.01 0.01 2 237 . 20 LEU HD2 H 0.96 0.01 2 238 . 20 LEU CD1 C 24.5 0.1 1 239 . 20 LEU CD2 C 25.4 0.1 1 240 . 20 LEU C C 176.5 0.1 1 241 . 21 LEU N N 132.7 0.1 1 242 . 21 LEU H H 8.85 0.01 1 243 . 21 LEU CA C 58.6 0.1 1 244 . 21 LEU HA H 4.13 0.01 1 245 . 21 LEU CB C 41.5 0.1 1 246 . 21 LEU HB2 H 1.74 0.01 1 247 . 21 LEU HB3 H 1.74 0.01 1 248 . 21 LEU CG C 27.0 0.1 1 249 . 21 LEU HG H 1.63 0.01 1 250 . 21 LEU HD1 H 1.00 0.01 2 251 . 21 LEU HD2 H 0.96 0.01 2 252 . 21 LEU CD1 C 23.5 0.1 1 253 . 21 LEU CD2 C 25.0 0.1 1 254 . 21 LEU C C 178.0 0.1 1 255 . 22 GLU N N 117.0 0.1 1 256 . 22 GLU H H 9.15 0.01 1 257 . 22 GLU CA C 60.1 0.1 1 258 . 22 GLU HA H 3.91 0.01 1 259 . 22 GLU CB C 30.0 0.1 1 260 . 22 GLU HB2 H 1.72 0.01 2 261 . 22 GLU HB3 H 2.04 0.01 2 262 . 22 GLU CG C 36.0 0.1 1 263 . 22 GLU HG2 H 2.33 0.01 2 264 . 22 GLU HG3 H 2.21 0.01 2 265 . 22 GLU C C 179.0 0.1 1 266 . 23 LEU N N 115.8 0.1 1 267 . 23 LEU H H 6.80 0.01 1 268 . 23 LEU CA C 56.1 0.1 1 269 . 23 LEU HA H 4.05 0.01 1 270 . 23 LEU CB C 43.3 0.1 1 271 . 23 LEU HB2 H 1.46 0.01 2 272 . 23 LEU HB3 H 1.80 0.01 2 273 . 23 LEU CG C 26.6 0.1 1 274 . 23 LEU HG H 1.52 0.01 1 275 . 23 LEU HD1 H 0.70 0.01 2 276 . 23 LEU HD2 H 0.97 0.01 2 277 . 23 LEU CD1 C 24.2 0.1 1 278 . 23 LEU CD2 C 26.2 0.1 1 279 . 23 LEU C C 176.9 0.1 1 280 . 24 ASP N N 122.2 0.1 1 281 . 24 ASP H H 8.26 0.01 1 282 . 24 ASP CA C 58.5 0.1 1 283 . 24 ASP HA H 4.50 0.01 1 284 . 24 ASP CB C 42.5 0.1 1 285 . 24 ASP HB2 H 2.87 0.01 1 286 . 24 ASP HB3 H 2.87 0.01 1 287 . 24 ASP C C 180.0 0.1 1 288 . 25 LEU N N 119.0 0.1 1 289 . 25 LEU H H 8.45 0.01 1 290 . 25 LEU CA C 57.7 0.1 1 291 . 25 LEU HA H 4.20 0.01 1 292 . 25 LEU CB C 41.9 0.1 1 293 . 25 LEU HB2 H 1.88 0.01 2 294 . 25 LEU HB3 H 1.51 0.01 2 295 . 25 LEU CG C 26.7 0.1 1 296 . 25 LEU HG H 1.86 0.01 1 297 . 25 LEU HD1 H 0.91 0.01 1 298 . 25 LEU HD2 H 0.91 0.01 1 299 . 25 LEU CD1 C 25.4 0.1 1 300 . 25 LEU CD2 C 22.7 0.1 1 301 . 25 LEU C C 180.3 0.1 1 302 . 26 ILE N N 121.7 0.1 1 303 . 26 ILE H H 7.40 0.01 1 304 . 26 ILE CA C 65.5 0.1 1 305 . 26 ILE HA H 3.62 0.01 1 306 . 26 ILE CB C 38.0 0.1 1 307 . 26 ILE HB H 1.74 0.01 1 308 . 26 ILE HG2 H 0.53 0.01 1 309 . 26 ILE CG2 C 16.2 0.1 1 310 . 26 ILE CG1 C 29.2 0.1 1 311 . 26 ILE HG12 H 1.88 0.01 2 312 . 26 ILE HG13 H 0.97 0.01 2 313 . 26 ILE HD1 H 0.72 0.01 1 314 . 26 ILE CD1 C 14.1 0.1 1 315 . 26 ILE C C 178.4 0.1 1 316 . 27 PHE N N 117.2 0.1 1 317 . 27 PHE H H 8.49 0.01 1 318 . 27 PHE CA C 60.8 0.1 1 319 . 27 PHE HA H 4.71 0.01 1 320 . 27 PHE CB C 37.8 0.1 1 321 . 27 PHE HB2 H 3.29 0.01 2 322 . 27 PHE HB3 H 3.42 0.01 2 323 . 27 PHE HD1 H 7.32 0.01 1 324 . 27 PHE HD2 H 7.32 0.01 1 325 . 27 PHE HE1 H 7.01 0.01 1 326 . 27 PHE HE2 H 7.01 0.01 1 327 . 27 PHE CD1 C 129.9 0.1 1 328 . 27 PHE CE1 C 130.1 0.1 1 329 . 27 PHE CZ C 129.2 0.1 1 330 . 27 PHE HZ H 6.97 0.01 1 331 . 27 PHE C C 178.2 0.1 1 332 . 28 GLY N N 109.9 0.1 1 333 . 28 GLY H H 8.66 0.01 1 334 . 28 GLY CA C 47.6 0.1 1 335 . 28 GLY HA2 H 3.88 0.01 2 336 . 28 GLY HA3 H 4.06 0.01 2 337 . 28 GLY C C 176.6 0.1 1 338 . 29 ARG N N 121.8 0.1 1 339 . 29 ARG H H 7.58 0.01 1 340 . 29 ARG CA C 58.7 0.1 1 341 . 29 ARG HA H 4.29 0.01 1 342 . 29 ARG CB C 30.1 0.1 1 343 . 29 ARG HB2 H 1.96 0.01 2 344 . 29 ARG HB3 H 2.06 0.01 2 345 . 29 ARG CG C 27.4 0.1 1 346 . 29 ARG HG2 H 1.71 0.01 2 347 . 29 ARG HG3 H 1.81 0.01 2 348 . 29 ARG CD C 43.4 0.1 1 349 . 29 ARG HD2 H 3.22 0.01 1 350 . 29 ARG HD3 H 3.22 0.01 1 351 . 29 ARG C C 178.7 0.1 1 352 . 30 PHE N N 120.6 0.1 1 353 . 30 PHE H H 8.39 0.01 1 354 . 30 PHE CA C 61.9 0.1 1 355 . 30 PHE HA H 4.08 0.01 1 356 . 30 PHE CB C 40.0 0.1 1 357 . 30 PHE HB2 H 3.30 0.01 1 358 . 30 PHE HB3 H 3.30 0.01 1 359 . 30 PHE HD1 H 7.07 0.01 1 360 . 30 PHE HD2 H 7.07 0.01 1 361 . 30 PHE HE1 H 6.57 0.01 1 362 . 30 PHE HE2 H 6.57 0.01 1 363 . 30 PHE CD1 C 131.3 0.1 1 364 . 30 PHE CE1 C 131.1 0.1 1 365 . 30 PHE CZ C 129.0 0.1 1 366 . 30 PHE HZ H 6.72 0.01 1 367 . 30 PHE C C 176.9 0.1 1 368 . 31 MET N N 117.6 0.1 1 369 . 31 MET H H 9.35 0.01 1 370 . 31 MET CA C 56.8 0.1 1 371 . 31 MET HA H 4.23 0.01 1 372 . 31 MET CB C 30.9 0.1 1 373 . 31 MET HB2 H 1.84 0.01 2 374 . 31 MET HB3 H 2.37 0.01 2 375 . 31 MET CG C 31.0 0.1 1 376 . 31 MET HG2 H 2.38 0.01 1 377 . 31 MET HG3 H 2.38 0.01 1 378 . 31 MET C C 179.0 0.1 1 379 . 32 GLU N N 119.4 0.1 1 380 . 32 GLU H H 7.58 0.01 1 381 . 32 GLU CA C 58.9 0.1 1 382 . 32 GLU HA H 4.06 0.01 1 383 . 32 GLU CB C 29.8 0.1 1 384 . 32 GLU HB2 H 2.21 0.01 2 385 . 32 GLU HB3 H 2.13 0.01 2 386 . 32 GLU CG C 36.0 0.1 1 387 . 32 GLU HG2 H 2.32 0.01 2 388 . 32 GLU HG3 H 2.41 0.01 2 389 . 32 GLU C C 177.3 0.1 1 390 . 33 LYS N N 115.4 0.1 1 391 . 33 LYS H H 7.36 0.01 1 392 . 33 LYS CA C 57.7 0.1 1 393 . 33 LYS HA H 4.35 0.01 1 394 . 33 LYS CB C 34.8 0.1 1 395 . 33 LYS HB2 H 1.83 0.01 1 396 . 33 LYS HB3 H 1.83 0.01 1 397 . 33 LYS CG C 24.9 0.1 1 398 . 33 LYS HG2 H 1.43 0.01 2 399 . 33 LYS HG3 H 1.53 0.01 2 400 . 33 LYS CD C 28.9 0.1 1 401 . 33 LYS HD2 H 1.70 0.01 1 402 . 33 LYS HD3 H 1.70 0.01 1 403 . 33 LYS CE C 42.0 0.1 1 404 . 33 LYS HE2 H 3.02 0.01 1 405 . 33 LYS HE3 H 3.02 0.01 1 406 . 33 LYS C C 177.9 0.1 1 407 . 34 GLU N N 113.6 0.1 1 408 . 34 GLU H H 8.07 0.01 1 409 . 34 GLU CA C 55.9 0.1 1 410 . 34 GLU HA H 4.55 0.01 1 411 . 34 GLU CB C 31.9 0.1 1 412 . 34 GLU HB2 H 0.53 0.01 2 413 . 34 GLU HB3 H 1.46 0.01 2 414 . 34 GLU CG C 34.8 0.1 1 415 . 34 GLU HG2 H 1.90 0.01 2 416 . 34 GLU HG3 H 2.03 0.01 2 417 . 34 GLU C C 178.7 0.1 1 418 . 35 PHE N N 119.8 0.1 1 419 . 35 PHE H H 7.48 0.01 1 420 . 35 PHE CA C 62.5 0.1 1 421 . 35 PHE HA H 3.73 0.01 1 422 . 35 PHE CB C 40.7 0.1 1 423 . 35 PHE HB2 H 2.98 0.01 2 424 . 35 PHE HB3 H 3.60 0.01 2 425 . 35 PHE HD1 H 7.03 0.01 1 426 . 35 PHE HD2 H 7.03 0.01 1 427 . 35 PHE HE1 H 7.00 0.01 1 428 . 35 PHE HE2 H 7.00 0.01 1 429 . 35 PHE CD1 C 132.0 0.1 1 430 . 35 PHE CE1 C 131.2 0.1 1 431 . 35 PHE CZ C 128.9 0.1 1 432 . 35 PHE HZ H 6.96 0.01 1 433 . 35 PHE C C 176.9 0.1 1 434 . 36 GLU N N 113.9 0.1 1 435 . 36 GLU H H 8.56 0.01 1 436 . 36 GLU CA C 57.5 0.1 1 437 . 36 GLU HA H 3.83 0.01 1 438 . 36 GLU CB C 28.8 0.1 1 439 . 36 GLU HB2 H 1.64 0.01 2 440 . 36 GLU HB3 H 1.81 0.01 2 441 . 36 GLU CG C 35.9 0.1 1 442 . 36 GLU HG2 H 2.09 0.01 1 443 . 36 GLU HG3 H 2.09 0.01 1 444 . 36 GLU C C 176.1 0.1 1 445 . 37 HIS N N 114.5 0.1 1 446 . 37 HIS H H 7.40 0.01 1 447 . 37 HIS CA C 54.1 0.1 1 448 . 37 HIS HA H 4.75 0.01 1 449 . 37 HIS CB C 29.7 0.1 1 450 . 37 HIS HB2 H 3.08 0.01 2 451 . 37 HIS HB3 H 3.41 0.01 2 452 . 37 HIS CD2 C 119.9 0.1 1 453 . 37 HIS HD1 H 7.19 0.01 1 454 . 37 HIS CE1 C 135.9 0.1 1 455 . 37 HIS HD2 H 7.05 0.01 1 456 . 37 HIS HE1 H 8.05 0.01 1 457 . 37 HIS C C 175.1 0.1 1 458 . 38 LEU N N 120.4 0.1 1 459 . 38 LEU H H 6.98 0.01 1 460 . 38 LEU CA C 54.8 0.1 1 461 . 38 LEU HA H 4.46 0.01 1 462 . 38 LEU CB C 41.2 0.1 1 463 . 38 LEU HB2 H 1.30 0.01 2 464 . 38 LEU HB3 H 1.46 0.01 2 465 . 38 LEU CG C 25.6 0.1 1 466 . 38 LEU HG H 1.97 0.01 1 467 . 38 LEU HD1 H 0.66 0.01 2 468 . 38 LEU HD2 H 0.72 0.01 2 469 . 38 LEU CD1 C 25.7 0.1 1 470 . 38 LEU CD2 C 22.2 0.1 1 471 . 38 LEU C C 177.4 0.1 1 472 . 39 SER N N 121.8 0.1 1 473 . 39 SER H H 9.51 0.01 1 474 . 39 SER CA C 56.9 0.1 1 475 . 39 SER HA H 4.49 0.01 1 476 . 39 SER CB C 65.4 0.1 1 477 . 39 SER HB2 H 4.07 0.01 2 478 . 39 SER HB3 H 4.40 0.01 2 479 . 39 SER C C 174.0 0.1 1 480 . 40 ASP N N 121.7 0.1 1 481 . 40 ASP H H 8.87 0.01 1 482 . 40 ASP CA C 58.3 0.1 1 483 . 40 ASP HA H 4.33 0.01 1 484 . 40 ASP CB C 40.1 0.1 1 485 . 40 ASP HB2 H 2.69 0.01 2 486 . 40 ASP HB3 H 2.90 0.01 2 487 . 40 ASP C C 178.3 0.1 1 488 . 41 LYS N N 121.8 0.1 1 489 . 41 LYS H H 8.29 0.01 1 490 . 41 LYS CA C 59.5 0.1 1 491 . 41 LYS HA H 4.07 0.01 1 492 . 41 LYS CB C 33.1 0.1 1 493 . 41 LYS HB2 H 1.71 0.01 2 494 . 41 LYS HB3 H 1.90 0.01 2 495 . 41 LYS CG C 24.4 0.1 1 496 . 41 LYS HG2 H 1.45 0.01 2 497 . 41 LYS HG3 H 1.42 0.01 2 498 . 41 LYS CD C 29.7 0.1 1 499 . 41 LYS HD2 H 1.67 0.01 1 500 . 41 LYS HD3 H 1.67 0.01 1 501 . 41 LYS CE C 42.1 0.1 1 502 . 41 LYS HE2 H 3.01 0.01 2 503 . 41 LYS HE3 H 3.10 0.01 2 504 . 41 LYS C C 179.0 0.1 1 505 . 42 GLU N N 119.6 0.1 1 506 . 42 GLU H H 7.66 0.01 1 507 . 42 GLU CA C 58.6 0.1 1 508 . 42 GLU HA H 4.08 0.01 1 509 . 42 GLU CB C 30.8 0.1 1 510 . 42 GLU HB2 H 2.16 0.01 2 511 . 42 GLU HB3 H 2.38 0.01 2 512 . 42 GLU CG C 36.0 0.1 1 513 . 42 GLU HG2 H 2.16 0.01 2 514 . 42 GLU HG3 H 2.39 0.01 2 515 . 42 GLU C C 179.4 0.1 1 516 . 43 LEU N N 121.7 0.1 1 517 . 43 LEU H H 8.83 0.01 1 518 . 43 LEU CA C 58.2 0.1 1 519 . 43 LEU HA H 3.96 0.01 1 520 . 43 LEU CB C 40.4 0.1 1 521 . 43 LEU HB2 H 1.48 0.01 2 522 . 43 LEU HB3 H 0.43 0.01 2 523 . 43 LEU CG C 26.2 0.1 1 524 . 43 LEU HG H 1.43 0.01 1 525 . 43 LEU HD1 H 0.56 0.01 2 526 . 43 LEU HD2 H 0.58 0.01 2 527 . 43 LEU CD1 C 26.2 0.1 1 528 . 43 LEU CD2 C 24.9 0.1 1 529 . 43 LEU C C 179.3 0.1 1 530 . 44 SER N N 117.2 0.1 1 531 . 44 SER H H 7.99 0.01 1 532 . 44 SER CA C 62.1 0.1 1 533 . 44 SER HA H 4.34 0.01 1 534 . 44 SER CB C 62.8 0.1 1 535 . 44 SER HB2 H 4.29 0.01 1 536 . 44 SER HB3 H 4.29 0.01 1 537 . 44 SER C C 177.9 0.1 1 538 . 45 GLU N N 125.4 0.1 1 539 . 45 GLU H H 7.88 0.01 1 540 . 45 GLU CA C 59.0 0.1 1 541 . 45 GLU HA H 4.15 0.01 1 542 . 45 GLU CB C 29.1 0.1 1 543 . 45 GLU HB2 H 2.52 0.01 2 544 . 45 GLU HB3 H 1.90 0.01 2 545 . 45 GLU CG C 36.1 0.1 1 546 . 45 GLU HG2 H 2.59 0.01 2 547 . 45 GLU HG3 H 2.33 0.01 2 548 . 45 GLU C C 178.3 0.1 1 549 . 46 PHE N N 120.8 0.1 1 550 . 46 PHE H H 9.49 0.01 1 551 . 46 PHE CA C 58.9 0.1 1 552 . 46 PHE HA H 4.43 0.01 1 553 . 46 PHE CB C 39.4 0.1 1 554 . 46 PHE HB2 H 3.27 0.01 2 555 . 46 PHE HB3 H 3.52 0.01 2 556 . 46 PHE HD1 H 7.05 0.01 1 557 . 46 PHE HD2 H 7.05 0.01 1 558 . 46 PHE HE1 H 7.16 0.01 1 559 . 46 PHE HE2 H 7.16 0.01 1 560 . 46 PHE CD1 C 131.7 0.1 1 561 . 46 PHE CE1 C 130.8 0.1 1 562 . 46 PHE CZ C 129.0 0.1 1 563 . 46 PHE HZ H 7.02 0.01 1 564 . 46 PHE C C 176.6 0.1 1 565 . 47 SER N N 112.2 0.1 1 566 . 47 SER H H 8.51 0.01 1 567 . 47 SER CA C 62.1 0.1 1 568 . 47 SER HA H 3.82 0.01 1 569 . 47 SER CB C 62.9 0.1 1 570 . 47 SER HB2 H 4.06 0.01 2 571 . 47 SER HB3 H 4.12 0.01 2 572 . 47 SER C C 175.9 0.1 1 573 . 48 GLU N N 120.6 0.1 1 574 . 48 GLU H H 7.36 0.01 1 575 . 48 GLU CA C 59.6 0.1 1 576 . 48 GLU HA H 4.04 0.01 1 577 . 48 GLU CB C 29.8 0.1 1 578 . 48 GLU HB2 H 2.10 0.01 2 579 . 48 GLU HB3 H 2.22 0.01 2 580 . 48 GLU CG C 36.6 0.1 1 581 . 48 GLU HG2 H 2.52 0.01 1 582 . 48 GLU HG3 H 2.52 0.01 1 583 . 48 GLU C C 180.2 0.1 1 584 . 49 ILE N N 123.0 0.1 1 585 . 49 ILE H H 8.05 0.01 1 586 . 49 ILE CA C 64.7 0.1 1 587 . 49 ILE HA H 3.53 0.01 1 588 . 49 ILE CB C 37.8 0.1 1 589 . 49 ILE HB H 2.19 0.01 1 590 . 49 ILE HG2 H 0.87 0.01 1 591 . 49 ILE CG2 C 17.8 0.1 1 592 . 49 ILE CG1 C 31.8 0.1 1 593 . 49 ILE HG12 H 1.99 0.01 2 594 . 49 ILE HG13 H 0.91 0.01 2 595 . 49 ILE HD1 H 0.91 0.01 1 596 . 49 ILE CD1 C 14.4 0.1 1 597 . 49 ILE C C 176.5 0.1 1 598 . 50 LEU N N 115.9 0.1 1 599 . 50 LEU H H 7.65 0.01 1 600 . 50 LEU CA C 55.6 0.1 1 601 . 50 LEU HA H 3.86 0.01 1 602 . 50 LEU CB C 41.4 0.1 1 603 . 50 LEU HB2 H 1.68 0.01 2 604 . 50 LEU HB3 H 0.99 0.01 2 605 . 50 LEU CG C 25.8 0.1 1 606 . 50 LEU HG H 1.07 0.01 1 607 . 50 LEU HD1 H -0.07 0.01 2 608 . 50 LEU HD2 H -0.12 0.01 2 609 . 50 LEU CD1 C 26.1 0.1 1 610 . 50 LEU CD2 C 22.2 0.1 1 611 . 50 LEU C C 178.3 0.1 1 612 . 51 GLU N N 117.7 0.1 1 613 . 51 GLU H H 7.33 0.01 1 614 . 51 GLU CA C 57.2 0.1 1 615 . 51 GLU HA H 4.12 0.01 1 616 . 51 GLU CB C 29.8 0.1 1 617 . 51 GLU HB2 H 2.04 0.01 2 618 . 51 GLU HB3 H 2.10 0.01 2 619 . 51 GLU CG C 36.2 0.1 1 620 . 51 GLU HG2 H 2.23 0.01 2 621 . 51 GLU HG3 H 2.60 0.01 2 622 . 51 GLU C C 178.1 0.1 1 623 . 52 PHE N N 119.4 0.1 1 624 . 52 PHE H H 7.67 0.01 1 625 . 52 PHE CA C 58.5 0.1 1 626 . 52 PHE HA H 4.51 0.01 1 627 . 52 PHE CB C 39.7 0.1 1 628 . 52 PHE HB2 H 3.13 0.01 2 629 . 52 PHE HB3 H 3.25 0.01 2 630 . 52 PHE HD1 H 7.61 0.01 1 631 . 52 PHE HD2 H 7.61 0.01 1 632 . 52 PHE HE1 H 7.19 0.01 1 633 . 52 PHE HE2 H 7.19 0.01 1 634 . 52 PHE CD1 C 131.8 0.1 1 635 . 52 PHE CE1 C 131.2 0.1 1 636 . 52 PHE CZ C 129.0 0.1 1 637 . 52 PHE HZ H 7.14 0.01 1 638 . 52 PHE C C 175.7 0.1 1 639 . 53 GLN N N 119.3 0.1 1 640 . 53 GLN H H 9.04 0.01 1 641 . 53 GLN CA C 55.6 0.1 1 642 . 53 GLN HA H 4.29 0.01 1 643 . 53 GLN CB C 29.2 0.1 1 644 . 53 GLN HB2 H 2.17 0.01 2 645 . 53 GLN HB3 H 2.40 0.01 2 646 . 53 GLN CG C 34.3 0.1 1 647 . 53 GLN HG2 H 2.61 0.01 2 648 . 53 GLN HG3 H 2.65 0.01 2 649 . 53 GLN NE2 N 114.5 0.1 1 650 . 53 GLN HE21 H 7.75 0.01 2 651 . 53 GLN HE22 H 6.99 0.01 2 652 . 53 GLN C C 177.5 0.1 1 653 . 54 ASP N N 121.7 0.1 1 654 . 54 ASP H H 8.94 0.01 1 655 . 54 ASP CA C 58.4 0.1 1 656 . 54 ASP HA H 4.22 0.01 1 657 . 54 ASP CB C 40.5 0.1 1 658 . 54 ASP HB2 H 2.54 0.01 2 659 . 54 ASP HB3 H 2.75 0.01 2 660 . 54 ASP C C 177.5 0.1 1 661 . 55 GLN N N 117.2 0.1 1 662 . 55 GLN H H 8.91 0.01 1 663 . 55 GLN CA C 59.6 0.1 1 664 . 55 GLN HA H 3.87 0.01 1 665 . 55 GLN CB C 27.4 0.1 1 666 . 55 GLN HB2 H 2.13 0.01 2 667 . 55 GLN HB3 H 2.11 0.01 2 668 . 55 GLN CG C 33.8 0.1 1 669 . 55 GLN HG2 H 2.49 0.01 1 670 . 55 GLN HG3 H 2.49 0.01 1 671 . 55 GLN NE2 N 113.0 0.1 1 672 . 55 GLN HE21 H 7.65 0.01 2 673 . 55 GLN HE22 H 6.95 0.01 2 674 . 55 GLN C C 178.8 0.1 1 675 . 56 GLU N N 120.8 0.1 1 676 . 56 GLU H H 7.40 0.01 1 677 . 56 GLU CA C 58.5 0.1 1 678 . 56 GLU HA H 4.11 0.01 1 679 . 56 GLU CB C 29.3 0.1 1 680 . 56 GLU HB2 H 2.00 0.01 1 681 . 56 GLU HB3 H 2.00 0.01 1 682 . 56 GLU CG C 36.0 0.1 1 683 . 56 GLU HG2 H 2.21 0.01 1 684 . 56 GLU HG3 H 2.21 0.01 1 685 . 56 GLU C C 177.8 0.1 1 686 . 57 LEU N N 121.7 0.1 1 687 . 57 LEU H H 8.67 0.01 1 688 . 57 LEU CA C 57.6 0.1 1 689 . 57 LEU HA H 3.92 0.01 1 690 . 57 LEU CB C 41.7 0.1 1 691 . 57 LEU HB2 H 1.73 0.01 2 692 . 57 LEU HB3 H 1.84 0.01 2 693 . 57 LEU CG C 27.3 0.1 1 694 . 57 LEU HG H 1.70 0.01 1 695 . 57 LEU HD1 H 1.05 0.01 2 696 . 57 LEU HD2 H 1.10 0.01 2 697 . 57 LEU CD1 C 23.7 0.1 1 698 . 57 LEU CD2 C 25.2 0.1 1 699 . 57 LEU C C 178.2 0.1 1 700 . 58 LEU N N 119.5 0.1 1 701 . 58 LEU H H 8.49 0.01 1 702 . 58 LEU CA C 58.1 0.1 1 703 . 58 LEU HA H 3.84 0.01 1 704 . 58 LEU CB C 41.7 0.1 1 705 . 58 LEU HB2 H 1.34 0.01 2 706 . 58 LEU HB3 H 1.89 0.01 2 707 . 58 LEU CG C 26.5 0.1 1 708 . 58 LEU HG H 1.56 0.01 1 709 . 58 LEU HD1 H 0.71 0.01 2 710 . 58 LEU HD2 H 0.84 0.01 2 711 . 58 LEU CD1 C 23.5 0.1 1 712 . 58 LEU CD2 C 26.0 0.1 1 713 . 58 LEU C C 177.7 0.1 1 714 . 59 ALA N N 120.4 0.1 1 715 . 59 ALA H H 7.39 0.01 1 716 . 59 ALA CA C 55.1 0.1 1 717 . 59 ALA HA H 4.11 0.01 1 718 . 59 ALA HB H 1.45 0.01 1 719 . 59 ALA CB C 17.9 0.1 1 720 . 59 ALA C C 179.9 0.1 1 721 . 60 LEU N N 119.3 0.1 1 722 . 60 LEU H H 8.11 0.01 1 723 . 60 LEU CA C 57.2 0.1 1 724 . 60 LEU HA H 4.09 0.01 1 725 . 60 LEU CB C 42.6 0.1 1 726 . 60 LEU HB2 H 1.30 0.01 2 727 . 60 LEU HB3 H 1.85 0.01 2 728 . 60 LEU CG C 26.2 0.1 1 729 . 60 LEU HG H 1.56 0.01 1 730 . 60 LEU HD1 H 0.33 0.01 2 731 . 60 LEU HD2 H 0.49 0.01 2 732 . 60 LEU CD1 C 24.7 0.1 1 733 . 60 LEU CD2 C 23.5 0.1 1 734 . 60 LEU C C 181.1 0.1 1 735 . 61 ILE N N 122.2 0.1 1 736 . 61 ILE H H 8.52 0.01 1 737 . 61 ILE CA C 65.4 0.1 1 738 . 61 ILE HA H 3.41 0.01 1 739 . 61 ILE CB C 37.8 0.1 1 740 . 61 ILE HB H 1.74 0.01 1 741 . 61 ILE HG2 H 0.73 0.01 1 742 . 61 ILE CG2 C 17.3 0.1 1 743 . 61 ILE CG1 C 29.6 0.1 1 744 . 61 ILE HG12 H 1.66 0.01 2 745 . 61 ILE HG13 H 0.83 0.01 2 746 . 61 ILE HD1 H 0.57 0.01 1 747 . 61 ILE CD1 C 14.1 0.1 1 748 . 61 ILE C C 176.9 0.1 1 749 . 62 ASN N N 116.3 0.1 1 750 . 62 ASN H H 8.25 0.01 1 751 . 62 ASN CA C 53.5 0.1 1 752 . 62 ASN HA H 4.57 0.01 1 753 . 62 ASN CB C 38.3 0.1 1 754 . 62 ASN HB2 H 2.48 0.01 2 755 . 62 ASN HB3 H 2.62 0.01 2 756 . 62 ASN ND2 N 109.6 0.1 1 757 . 62 ASN HD21 H 7.21 0.01 2 758 . 62 ASN HD22 H 6.59 0.01 2 759 . 62 ASN C C 175.5 0.1 1 760 . 63 GLY N N 107.2 0.1 1 761 . 63 GLY H H 7.53 0.01 1 762 . 63 GLY CA C 45.7 0.1 1 763 . 63 GLY HA2 H 3.86 0.01 2 764 . 63 GLY HA3 H 4.02 0.01 2 765 . 63 GLY C C 174.4 0.1 1 766 . 64 HIS N N 119.0 0.1 1 767 . 64 HIS H H 8.52 0.01 1 768 . 64 HIS CA C 55.7 0.1 1 769 . 64 HIS HA H 4.71 0.01 1 770 . 64 HIS CB C 30.4 0.1 1 771 . 64 HIS HB2 H 2.97 0.01 2 772 . 64 HIS HB3 H 3.33 0.01 2 773 . 64 HIS CD2 C 120.3 0.1 1 774 . 64 HIS CE1 C 136.3 0.1 1 775 . 64 HIS HD2 H 7.21 0.01 1 776 . 64 HIS HE1 H 8.21 0.01 1 777 . 64 HIS C C 174.3 0.1 1 778 . 65 SER N N 114.0 0.1 1 779 . 65 SER H H 7.50 0.01 1 780 . 65 SER CA C 56.7 0.1 1 781 . 65 SER HA H 4.56 0.01 1 782 . 65 SER CB C 65.2 0.1 1 783 . 65 SER HB2 H 3.60 0.01 1 784 . 65 SER HB3 H 3.60 0.01 1 785 . 65 SER C C 171.9 0.1 1 786 . 66 GLU N N 120.4 0.1 1 787 . 66 GLU H H 8.35 0.01 1 788 . 66 GLU CA C 54.5 0.1 1 789 . 66 GLU HA H 4.65 0.01 1 790 . 66 GLU CB C 32.4 0.1 1 791 . 66 GLU HB2 H 1.76 0.01 2 792 . 66 GLU HB3 H 1.97 0.01 2 793 . 66 GLU CG C 36.0 0.1 1 794 . 66 GLU HG2 H 2.16 0.01 2 795 . 66 GLU HG3 H 2.26 0.01 2 796 . 66 GLU C C 175.7 0.1 1 797 . 67 THR N N 117.2 0.1 1 798 . 67 THR H H 8.63 0.01 1 799 . 67 THR CA C 59.7 0.1 1 800 . 67 THR HA H 4.68 0.01 1 801 . 67 THR CB C 69.4 0.1 1 802 . 67 THR HB H 4.01 0.01 1 803 . 67 THR HG2 H 0.99 0.01 1 804 . 67 THR CG2 C 18.7 0.1 1 805 . 67 THR C C 172.3 0.1 1 806 . 68 ASP N N 125.4 0.1 1 807 . 68 ASP H H 8.25 0.01 1 808 . 68 ASP CA C 54.1 0.1 1 809 . 68 ASP HA H 4.62 0.01 1 810 . 68 ASP CB C 39.9 0.1 1 811 . 68 ASP HB2 H 2.69 0.01 2 812 . 68 ASP HB3 H 2.91 0.01 2 813 . 68 ASP C C 176.7 0.1 1 814 . 69 LYS N N 124.2 0.1 1 815 . 69 LYS H H 8.54 0.01 1 816 . 69 LYS CA C 54.6 0.1 1 817 . 69 LYS HA H 4.63 0.01 1 818 . 69 LYS CB C 30.5 0.1 1 819 . 69 LYS HB2 H 1.47 0.01 2 820 . 69 LYS HB3 H 2.01 0.01 2 821 . 69 LYS CG C 24.5 0.1 1 822 . 69 LYS HG2 H 1.60 0.01 1 823 . 69 LYS HG3 H 1.60 0.01 1 824 . 69 LYS CD C 30.0 0.1 1 825 . 69 LYS HD2 H 1.69 0.01 2 826 . 69 LYS HD3 H 1.77 0.01 2 827 . 69 LYS CE C 42.3 0.1 1 828 . 69 LYS HE2 H 3.03 0.01 1 829 . 69 LYS HE3 H 3.03 0.01 1 830 . 69 LYS C C 176.4 0.1 1 831 . 70 GLY N N 110.9 0.1 1 832 . 70 GLY H H 8.22 0.01 1 833 . 70 GLY CA C 47.4 0.1 1 834 . 70 GLY HA2 H 3.74 0.01 2 835 . 70 GLY HA3 H 4.08 0.01 2 836 . 71 HIS CA C 57.3 0.1 1 837 . 71 HIS HA H 4.55 0.01 1 838 . 71 HIS CB C 29.1 0.1 1 839 . 71 HIS HB2 H 3.05 0.01 2 840 . 71 HIS HB3 H 3.35 0.01 2 841 . 71 HIS CD2 C 120.3 0.1 1 842 . 71 HIS CE1 C 136.3 0.1 1 843 . 71 HIS HD2 H 7.25 0.01 1 844 . 71 HIS HE1 H 8.25 0.01 1 845 . 71 HIS C C 176.4 0.1 1 846 . 72 LEU N N 119.5 0.1 1 847 . 72 LEU H H 7.57 0.01 1 848 . 72 LEU CA C 54.4 0.1 1 849 . 72 LEU HA H 4.36 0.01 1 850 . 72 LEU CB C 41.0 0.1 1 851 . 72 LEU HB2 H 1.73 0.01 2 852 . 72 LEU HB3 H 1.42 0.01 2 853 . 72 LEU CG C 25.7 0.1 1 854 . 72 LEU HG H 0.43 0.01 1 855 . 72 LEU HD1 H 0.85 0.01 2 856 . 72 LEU HD2 H 0.74 0.01 2 857 . 72 LEU CD1 C 25.3 0.1 1 858 . 72 LEU CD2 C 21.5 0.1 1 859 . 72 LEU C C 175.9 0.1 1 860 . 73 ILE N N 119.4 0.1 1 861 . 73 ILE H H 7.18 0.01 1 862 . 73 ILE CA C 66.7 0.1 1 863 . 73 ILE HA H 3.78 0.01 1 864 . 73 ILE CB C 35.4 0.1 1 865 . 73 ILE HB H 2.12 0.01 1 866 . 73 ILE HG2 H 0.96 0.01 1 867 . 73 ILE CG2 C 17.0 0.1 1 868 . 73 ILE CG1 C 29.9 0.1 1 869 . 73 ILE HG12 H 1.18 0.01 2 870 . 73 ILE HG13 H 1.65 0.01 2 871 . 73 ILE HD1 H 0.95 0.01 1 872 . 73 ILE CD1 C 12.4 0.1 1 873 . 74 PRO CD C 49.3 0.1 1 874 . 74 PRO CA C 66.7 0.1 1 875 . 74 PRO HA H 4.29 0.01 1 876 . 74 PRO CB C 30.4 0.1 1 877 . 74 PRO HB2 H 2.05 0.01 2 878 . 74 PRO HB3 H 2.30 0.01 2 879 . 74 PRO CG C 28.4 0.1 1 880 . 74 PRO HG2 H 2.23 0.01 2 881 . 74 PRO HG3 H 1.93 0.01 2 882 . 74 PRO HD2 H 3.60 0.01 2 883 . 74 PRO HD3 H 3.69 0.01 2 884 . 74 PRO C C 180.3 0.1 1 885 . 75 MET N N 119.1 0.1 1 886 . 75 MET H H 8.78 0.01 1 887 . 75 MET CA C 55.6 0.1 1 888 . 75 MET HA H 4.69 0.01 1 889 . 75 MET CB C 29.8 0.1 1 890 . 75 MET HB2 H 1.81 0.01 2 891 . 75 MET HB3 H 2.36 0.01 2 892 . 75 MET CG C 33.2 0.1 1 893 . 75 MET HG2 H 2.66 0.01 1 894 . 75 MET HG3 H 2.66 0.01 1 895 . 75 MET C C 178.7 0.1 1 896 . 76 LEU N N 122.2 0.1 1 897 . 76 LEU H H 8.34 0.01 1 898 . 76 LEU CA C 58.6 0.1 1 899 . 76 LEU HA H 3.90 0.01 1 900 . 76 LEU CB C 41.4 0.1 1 901 . 76 LEU HB2 H 2.04 0.01 2 902 . 76 LEU HB3 H 1.31 0.01 2 903 . 76 LEU CG C 27.0 0.1 1 904 . 76 LEU HG H 1.68 0.01 1 905 . 76 LEU HD1 H 0.77 0.01 2 906 . 76 LEU HD2 H 0.73 0.01 2 907 . 76 LEU CD1 C 25.7 0.1 1 908 . 76 LEU CD2 C 23.8 0.1 1 909 . 76 LEU C C 179.1 0.1 1 910 . 77 GLU N N 118.1 0.1 1 911 . 77 GLU H H 8.71 0.01 1 912 . 77 GLU CA C 59.4 0.1 1 913 . 77 GLU HA H 4.01 0.01 1 914 . 77 GLU CB C 29.0 0.1 1 915 . 77 GLU HB2 H 2.22 0.01 2 916 . 77 GLU HB3 H 2.01 0.01 2 917 . 77 GLU CG C 36.5 0.1 1 918 . 77 GLU HG2 H 2.24 0.01 2 919 . 77 GLU HG3 H 2.43 0.01 2 920 . 77 GLU C C 178.8 0.1 1 921 . 78 LYS N N 121.7 0.1 1 922 . 78 LYS H H 7.93 0.01 1 923 . 78 LYS CA C 60.4 0.1 1 924 . 78 LYS HA H 3.99 0.01 1 925 . 78 LYS CB C 32.4 0.1 1 926 . 78 LYS HB2 H 2.13 0.01 1 927 . 78 LYS HB3 H 2.13 0.01 1 928 . 78 LYS CG C 26.1 0.1 1 929 . 78 LYS HG2 H 1.74 0.01 2 930 . 78 LYS HG3 H 1.42 0.01 2 931 . 78 LYS CD C 29.4 0.1 1 932 . 78 LYS HD2 H 1.74 0.01 1 933 . 78 LYS HD3 H 1.74 0.01 1 934 . 78 LYS CE C 41.7 0.1 1 935 . 78 LYS HE2 H 2.89 0.01 1 936 . 78 LYS HE3 H 2.89 0.01 1 937 . 78 LYS C C 179.4 0.1 1 938 . 79 ILE N N 121.3 0.1 1 939 . 79 ILE H H 8.18 0.01 1 940 . 79 ILE CA C 65.3 0.1 1 941 . 79 ILE HA H 3.49 0.01 1 942 . 79 ILE CB C 37.8 0.1 1 943 . 79 ILE HB H 1.75 0.01 1 944 . 79 ILE HG2 H 0.52 0.01 1 945 . 79 ILE CG2 C 17.4 0.1 1 946 . 79 ILE CG1 C 27.8 0.1 1 947 . 79 ILE HG12 H -0.56 0.01 2 948 . 79 ILE HG13 H 1.41 0.01 2 949 . 79 ILE HD1 H 0.72 0.01 1 950 . 79 ILE CD1 C 14.4 0.1 1 951 . 79 ILE C C 177.5 0.1 1 952 . 80 ARG N N 118.2 0.1 1 953 . 80 ARG H H 8.26 0.01 1 954 . 80 ARG CA C 59.7 0.1 1 955 . 80 ARG HA H 3.76 0.01 1 956 . 80 ARG CB C 30.2 0.1 1 957 . 80 ARG HB2 H 1.94 0.01 1 958 . 80 ARG HB3 H 1.94 0.01 1 959 . 80 ARG CG C 28.0 0.1 1 960 . 80 ARG HG2 H 1.85 0.01 1 961 . 80 ARG HG3 H 1.85 0.01 1 962 . 80 ARG CD C 44.1 0.1 1 963 . 80 ARG HD2 H 3.10 0.01 2 964 . 80 ARG HD3 H 3.18 0.01 2 965 . 80 ARG C C 179.4 0.1 1 966 . 81 ARG N N 118.6 0.1 1 967 . 81 ARG H H 8.19 0.01 1 968 . 81 ARG CA C 58.5 0.1 1 969 . 81 ARG HA H 4.11 0.01 1 970 . 81 ARG CB C 30.0 0.1 1 971 . 81 ARG HB2 H 1.95 0.01 2 972 . 81 ARG HB3 H 1.99 0.01 2 973 . 81 ARG CG C 27.6 0.1 1 974 . 81 ARG HG2 H 1.91 0.01 2 975 . 81 ARG HG3 H 1.71 0.01 2 976 . 81 ARG CD C 43.4 0.1 1 977 . 81 ARG HD2 H 3.22 0.01 2 978 . 81 ARG HD3 H 3.20 0.01 2 979 . 81 ARG C C 177.9 0.1 1 980 . 82 ALA N N 121.3 0.1 1 981 . 82 ALA H H 7.87 0.01 1 982 . 82 ALA CA C 53.2 0.1 1 983 . 82 ALA HA H 4.38 0.01 1 984 . 82 ALA HB H 1.76 0.01 1 985 . 82 ALA CB C 18.6 0.1 1 986 . 82 ALA C C 177.9 0.1 1 stop_ save_