data_16868 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the aminoterminal domain of E. coli NusA ; _BMRB_accession_number 16868 _BMRB_flat_file_name bmr16868.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Schweimer Kristian . . 2 Jurk Marcel . . 3 Roesch Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 706 "13C chemical shifts" 508 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-02 original author . stop_ _Original_release_date 2012-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the aminoterminal domain of E. coli NusA' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jurk Marcel . . 2 Schweimer Kristian . . 3 Roesch Paul . . stop_ _Journal_abbreviation 'Not known' _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 NusA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NusA $NusA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NusA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NusA _Molecular_mass 14894.971 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; MNKEILAVVEAVSNEKALPR EKIFEALESALATATKKKYE QEIDVRVQIDRKSGDFDTFR RWLVVDEVTQPTKEITLEAA RYEDESLNLGDYVEDQIESV TFDRITTQTAKQVIVQKVRE AERAMLVPR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LYS 4 GLU 5 ILE 6 LEU 7 ALA 8 VAL 9 VAL 10 GLU 11 ALA 12 VAL 13 SER 14 ASN 15 GLU 16 LYS 17 ALA 18 LEU 19 PRO 20 ARG 21 GLU 22 LYS 23 ILE 24 PHE 25 GLU 26 ALA 27 LEU 28 GLU 29 SER 30 ALA 31 LEU 32 ALA 33 THR 34 ALA 35 THR 36 LYS 37 LYS 38 LYS 39 TYR 40 GLU 41 GLN 42 GLU 43 ILE 44 ASP 45 VAL 46 ARG 47 VAL 48 GLN 49 ILE 50 ASP 51 ARG 52 LYS 53 SER 54 GLY 55 ASP 56 PHE 57 ASP 58 THR 59 PHE 60 ARG 61 ARG 62 TRP 63 LEU 64 VAL 65 VAL 66 ASP 67 GLU 68 VAL 69 THR 70 GLN 71 PRO 72 THR 73 LYS 74 GLU 75 ILE 76 THR 77 LEU 78 GLU 79 ALA 80 ALA 81 ARG 82 TYR 83 GLU 84 ASP 85 GLU 86 SER 87 LEU 88 ASN 89 LEU 90 GLY 91 ASP 92 TYR 93 VAL 94 GLU 95 ASP 96 GLN 97 ILE 98 GLU 99 SER 100 VAL 101 THR 102 PHE 103 ASP 104 ARG 105 ILE 106 THR 107 THR 108 GLN 109 THR 110 ALA 111 LYS 112 GLN 113 VAL 114 ILE 115 VAL 116 GLN 117 LYS 118 VAL 119 ARG 120 GLU 121 ALA 122 GLU 123 ARG 124 ALA 125 MET 126 LEU 127 VAL 128 PRO 129 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KWP "Solution Structure Of The Aminoterminal Domain Of E. Coli Nusa" 100.00 129 100.00 100.00 7.05e-85 DBJ BAB37473 "transcription termination-antitermination factor NusA [Escherichia coli O157:H7 str. Sakai]" 98.45 495 99.21 100.00 1.11e-77 DBJ BAE77215 "transcription termination/antitermination L factor [Escherichia coli str. K12 substr. W3110]" 98.45 495 99.21 100.00 1.11e-77 DBJ BAG78979 "N utilization substance protein A [Escherichia coli SE11]" 98.45 495 99.21 100.00 1.11e-77 DBJ BAI27449 "transcription termination/antitermination L factor NusA [Escherichia coli O26:H11 str. 11368]" 98.45 495 99.21 100.00 1.11e-77 DBJ BAI32628 "transcription termination/antitermination L factor NusA [Escherichia coli O103:H2 str. 12009]" 98.45 495 99.21 100.00 1.11e-77 EMBL CAA25200 "unnamed protein product [Escherichia coli]" 98.45 494 99.21 100.00 7.20e-78 EMBL CAP77631 "Transcription elongation protein nusA [Escherichia coli LF82]" 98.45 495 99.21 100.00 1.11e-77 EMBL CAQ33504 "transcription termination/antitermination L factor [Escherichia coli BL21(DE3)]" 98.45 495 99.21 100.00 1.11e-77 EMBL CAQ90641 "transcription termination/antitermination L factor [Escherichia fergusonii ATCC 35469]" 98.45 495 98.43 100.00 4.60e-77 EMBL CAR00133 "transcription termination/antitermination L factor [Escherichia coli IAI1]" 98.45 495 99.21 100.00 1.11e-77 GB AAA57972 "L factor [Escherichia coli str. K-12 substr. MG1655]" 98.45 495 99.21 100.00 1.11e-77 GB AAC76203 "transcription termination/antitermination L factor [Escherichia coli str. K-12 substr. MG1655]" 98.45 495 99.21 100.00 1.11e-77 GB AAG58305 "transcription pausing; L factor [Escherichia coli O157:H7 str. EDL933]" 98.45 495 99.21 100.00 1.11e-77 GB AAN44677 "transcription pausing; L factor [Shigella flexneri 2a str. 301]" 98.45 495 99.21 100.00 1.11e-77 GB AAN82367 "N utilization substance protein A [Escherichia coli CFT073]" 98.45 495 99.21 100.00 1.11e-77 REF NP_312077 "transcription elongation factor NusA [Escherichia coli O157:H7 str. Sakai]" 98.45 495 99.21 100.00 1.11e-77 REF NP_417638 "transcription termination/antitermination L factor [Escherichia coli str. K-12 substr. MG1655]" 98.45 495 99.21 100.00 1.11e-77 REF NP_708970 "transcription elongation factor NusA [Shigella flexneri 2a str. 301]" 98.45 495 99.21 100.00 1.11e-77 REF WP_001031044 "MULTISPECIES: transcription termination/antitermination protein NusA [Escherichia]" 98.45 495 97.64 100.00 7.77e-77 REF WP_001031045 "MULTISPECIES: transcription termination/antitermination protein NusA [Escherichia]" 98.45 495 98.43 100.00 2.04e-77 SP P0AFF6 "RecName: Full=Transcription termination/antitermination protein NusA; AltName: Full=N utilization substance protein A; AltName:" 98.45 495 99.21 100.00 1.11e-77 SP P0AFF7 "RecName: Full=Transcription termination/antitermination protein NusA" 98.45 495 99.21 100.00 1.11e-77 SP P0AFF8 "RecName: Full=Transcription termination/antitermination protein NusA" 98.45 495 99.21 100.00 1.11e-77 SP P0AFF9 "RecName: Full=Transcription termination/antitermination protein NusA" 98.45 495 99.21 100.00 1.11e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NusA 'E. coli' 562 Eubacteria . Escherichia coli 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 $NusA 'recombinant technology' . 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 $NusA 0.4 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NusA 0.4 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 50 uM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'equipped with CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NusA _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 HA H 4.18 0.03 1 2 1 1 MET HB2 H 2.14 0.03 2 3 1 1 MET HB3 H 2.27 0.03 2 4 1 1 MET HG2 H 2.52 0.03 2 5 1 1 MET HG3 H 2.64 0.03 2 6 1 1 MET C C 172.23 0.2 1 7 1 1 MET CA C 54.65 0.2 1 8 1 1 MET CB C 33.49 0.2 1 9 1 1 MET CG C 31.07 0.2 1 10 2 2 ASN H H 9.02 0.03 1 11 2 2 ASN HA H 4.98 0.03 1 12 2 2 ASN HB2 H 2.48 0.03 2 13 2 2 ASN HB3 H 3.10 0.03 2 14 2 2 ASN C C 174.54 0.2 1 15 2 2 ASN CA C 52.35 0.2 1 16 2 2 ASN CB C 38.60 0.2 1 17 2 2 ASN N N 125.14 0.1 1 18 3 3 LYS H H 8.96 0.03 1 19 3 3 LYS HA H 3.90 0.03 1 20 3 3 LYS HB2 H 1.85 0.03 2 21 3 3 LYS HB3 H 1.85 0.03 2 22 3 3 LYS HD2 H 1.50 0.03 2 23 3 3 LYS HD3 H 1.50 0.03 2 24 3 3 LYS HE2 H 3.00 0.03 2 25 3 3 LYS HE3 H 3.00 0.03 2 26 3 3 LYS HG2 H 1.72 0.03 2 27 3 3 LYS HG3 H 1.72 0.03 2 28 3 3 LYS C C 178.22 0.2 1 29 3 3 LYS CA C 59.24 0.2 1 30 3 3 LYS CB C 32.29 0.2 1 31 3 3 LYS CD C 29.36 0.2 1 32 3 3 LYS CE C 41.79 0.2 1 33 3 3 LYS CG C 25.61 0.2 1 34 3 3 LYS N N 123.47 0.1 1 35 4 4 GLU H H 8.38 0.03 1 36 4 4 GLU HA H 4.19 0.03 1 37 4 4 GLU HB2 H 2.13 0.03 2 38 4 4 GLU HB3 H 2.44 0.03 2 39 4 4 GLU HG2 H 2.36 0.03 2 40 4 4 GLU HG3 H 2.48 0.03 2 41 4 4 GLU C C 179.46 0.2 1 42 4 4 GLU CA C 60.28 0.2 1 43 4 4 GLU CB C 28.83 0.2 1 44 4 4 GLU CG C 37.22 0.2 1 45 4 4 GLU N N 120.59 0.1 1 46 5 5 ILE H H 7.77 0.03 1 47 5 5 ILE HA H 3.36 0.03 1 48 5 5 ILE HB H 2.08 0.03 1 49 5 5 ILE HD1 H -0.01 0.03 1 50 5 5 ILE HG12 H 0.78 0.03 2 51 5 5 ILE HG13 H 1.61 0.03 2 52 5 5 ILE HG2 H 0.79 0.03 1 53 5 5 ILE C C 177.76 0.2 1 54 5 5 ILE CA C 62.83 0.2 1 55 5 5 ILE CB C 36.43 0.2 1 56 5 5 ILE CD1 C 10.10 0.2 1 57 5 5 ILE CG1 C 26.67 0.2 1 58 5 5 ILE CG2 C 16.32 0.2 1 59 5 5 ILE N N 121.53 0.1 1 60 6 6 LEU H H 7.32 0.03 1 61 6 6 LEU HA H 3.81 0.03 1 62 6 6 LEU HB2 H 1.52 0.03 2 63 6 6 LEU HB3 H 1.77 0.03 2 64 6 6 LEU HD1 H 0.82 0.03 2 65 6 6 LEU HD2 H 0.84 0.03 2 66 6 6 LEU HG H 0.84 0.03 1 67 6 6 LEU C C 179.46 0.2 1 68 6 6 LEU CA C 57.75 0.2 1 69 6 6 LEU CB C 40.74 0.2 1 70 6 6 LEU CD1 C 20.64 0.2 2 71 6 6 LEU CD2 C 25.80 0.2 2 72 6 6 LEU CG C 26.20 0.2 1 73 6 6 LEU N N 115.65 0.1 1 74 7 7 ALA H H 8.26 0.03 1 75 7 7 ALA HA H 4.18 0.03 1 76 7 7 ALA HB H 1.53 0.03 1 77 7 7 ALA C C 181.21 0.2 1 78 7 7 ALA CA C 54.97 0.2 1 79 7 7 ALA CB C 18.11 0.2 1 80 7 7 ALA N N 121.42 0.1 1 81 8 8 VAL H H 7.72 0.03 1 82 8 8 VAL HA H 3.78 0.03 1 83 8 8 VAL HB H 2.21 0.03 1 84 8 8 VAL HG1 H 0.90 0.03 2 85 8 8 VAL HG2 H 0.97 0.03 2 86 8 8 VAL C C 177.09 0.2 1 87 8 8 VAL CA C 66.36 0.2 1 88 8 8 VAL CB C 31.50 0.2 1 89 8 8 VAL CG1 C 21.89 0.2 2 90 8 8 VAL CG2 C 21.30 0.2 2 91 8 8 VAL N N 120.69 0.1 1 92 9 9 VAL H H 7.59 0.03 1 93 9 9 VAL HA H 3.23 0.03 1 94 9 9 VAL HB H 1.78 0.03 1 95 9 9 VAL HG1 H 0.09 0.03 2 96 9 9 VAL HG2 H 0.43 0.03 2 97 9 9 VAL C C 178.51 0.2 1 98 9 9 VAL CA C 66.71 0.2 1 99 9 9 VAL CB C 31.00 0.2 1 100 9 9 VAL CG1 C 21.55 0.2 2 101 9 9 VAL CG2 C 20.72 0.2 2 102 9 9 VAL N N 119.13 0.1 1 103 10 10 GLU H H 8.06 0.03 1 104 10 10 GLU HA H 3.89 0.03 1 105 10 10 GLU HB2 H 2.06 0.03 2 106 10 10 GLU HB3 H 2.06 0.03 2 107 10 10 GLU HG2 H 2.28 0.03 2 108 10 10 GLU HG3 H 2.28 0.03 2 109 10 10 GLU C C 178.09 0.2 1 110 10 10 GLU CA C 59.17 0.2 1 111 10 10 GLU CB C 29.54 0.2 1 112 10 10 GLU CG C 35.63 0.2 1 113 10 10 GLU N N 119.04 0.1 1 114 11 11 ALA H H 8.01 0.03 1 115 11 11 ALA HA H 4.17 0.03 1 116 11 11 ALA HB H 1.53 0.03 1 117 11 11 ALA C C 180.81 0.2 1 118 11 11 ALA CA C 55.26 0.2 1 119 11 11 ALA CB C 18.38 0.2 1 120 11 11 ALA N N 120.29 0.1 1 121 12 12 VAL H H 8.41 0.03 1 122 12 12 VAL HA H 3.81 0.03 1 123 12 12 VAL HB H 2.02 0.03 1 124 12 12 VAL HG1 H 1.02 0.03 2 125 12 12 VAL HG2 H 0.86 0.03 2 126 12 12 VAL C C 178.30 0.2 1 127 12 12 VAL CA C 65.64 0.2 1 128 12 12 VAL CB C 31.45 0.2 1 129 12 12 VAL CG1 C 23.50 0.2 2 130 12 12 VAL CG2 C 22.60 0.2 2 131 12 12 VAL N N 116.87 0.1 1 132 13 13 SER H H 8.16 0.03 1 133 13 13 SER HA H 4.07 0.03 1 134 13 13 SER HB2 H 3.88 0.03 2 135 13 13 SER HB3 H 3.98 0.03 2 136 13 13 SER C C 176.84 0.2 1 137 13 13 SER CA C 61.86 0.2 1 138 13 13 SER CB C 62.93 0.2 1 139 13 13 SER N N 115.81 0.1 1 140 14 14 ASN H H 7.93 0.03 1 141 14 14 ASN HA H 4.56 0.03 1 142 14 14 ASN HB2 H 2.83 0.03 2 143 14 14 ASN HB3 H 2.96 0.03 2 144 14 14 ASN C C 176.97 0.2 1 145 14 14 ASN CA C 55.42 0.2 1 146 14 14 ASN CB C 38.76 0.2 1 147 14 14 ASN N N 118.34 0.1 1 148 15 15 GLU H H 8.17 0.03 1 149 15 15 GLU HA H 4.13 0.03 1 150 15 15 GLU HB2 H 1.99 0.03 2 151 15 15 GLU HB3 H 2.13 0.03 2 152 15 15 GLU HG2 H 2.23 0.03 2 153 15 15 GLU HG3 H 2.44 0.03 2 154 15 15 GLU C C 177.70 0.2 1 155 15 15 GLU CA C 58.47 0.2 1 156 15 15 GLU CB C 30.28 0.2 1 157 15 15 GLU CG C 36.30 0.2 1 158 15 15 GLU N N 119.24 0.1 1 159 16 16 LYS H H 8.11 0.03 1 160 16 16 LYS HA H 4.33 0.03 1 161 16 16 LYS HB2 H 1.80 0.03 2 162 16 16 LYS HB3 H 1.89 0.03 2 163 16 16 LYS HD2 H 1.65 0.03 2 164 16 16 LYS HD3 H 1.65 0.03 2 165 16 16 LYS HE2 H 3.05 0.03 2 166 16 16 LYS HE3 H 3.05 0.03 2 167 16 16 LYS HG2 H 1.69 0.03 2 168 16 16 LYS HG3 H 1.69 0.03 2 169 16 16 LYS C C 175.47 0.2 1 170 16 16 LYS CA C 55.29 0.2 1 171 16 16 LYS CB C 32.26 0.2 1 172 16 16 LYS CD C 30.24 0.2 1 173 16 16 LYS CE C 43.64 0.2 1 174 16 16 LYS CG C 27.46 0.2 1 175 16 16 LYS N N 114.22 0.1 1 176 17 17 ALA H H 7.87 0.03 1 177 17 17 ALA HA H 4.26 0.03 1 178 17 17 ALA HB H 1.37 0.03 1 179 17 17 ALA C C 176.50 0.2 1 180 17 17 ALA CA C 52.87 0.2 1 181 17 17 ALA CB C 17.78 0.2 1 182 17 17 ALA N N 121.98 0.1 1 183 18 18 LEU H H 7.39 0.03 1 184 18 18 LEU HA H 4.83 0.03 1 185 18 18 LEU HB2 H 1.25 0.03 2 186 18 18 LEU HB3 H 1.29 0.03 2 187 18 18 LEU HD1 H 0.85 0.03 2 188 18 18 LEU HD2 H 0.74 0.03 2 189 18 18 LEU HG H 1.56 0.03 1 190 18 18 LEU CA C 51.54 0.2 1 191 18 18 LEU CB C 45.07 0.2 1 192 18 18 LEU CD1 C 23.67 0.2 2 193 18 18 LEU CD2 C 26.05 0.2 2 194 18 18 LEU CG C 26.41 0.2 1 195 18 18 LEU N N 118.13 0.1 1 196 19 19 PRO HA H 4.47 0.03 1 197 19 19 PRO HB2 H 1.89 0.03 2 198 19 19 PRO HB3 H 2.53 0.03 2 199 19 19 PRO HD2 H 3.43 0.03 2 200 19 19 PRO HD3 H 3.98 0.03 2 201 19 19 PRO HG2 H 2.11 0.03 2 202 19 19 PRO HG3 H 2.11 0.03 2 203 19 19 PRO C C 177.98 0.2 1 204 19 19 PRO CA C 62.35 0.2 1 205 19 19 PRO CB C 32.58 0.2 1 206 19 19 PRO CD C 50.97 0.2 1 207 19 19 PRO CG C 28.06 0.2 1 208 20 20 ARG H H 8.83 0.03 1 209 20 20 ARG HA H 3.75 0.03 1 210 20 20 ARG HB2 H 1.87 0.03 2 211 20 20 ARG HB3 H 1.87 0.03 2 212 20 20 ARG HD2 H 3.28 0.03 2 213 20 20 ARG HD3 H 3.41 0.03 2 214 20 20 ARG HG2 H 1.79 0.03 2 215 20 20 ARG HG3 H 1.85 0.03 2 216 20 20 ARG C C 178.71 0.2 1 217 20 20 ARG CA C 60.73 0.2 1 218 20 20 ARG CB C 30.50 0.2 1 219 20 20 ARG CD C 43.59 0.2 1 220 20 20 ARG CG C 28.76 0.2 1 221 20 20 ARG N N 124.26 0.1 1 222 21 21 GLU H H 9.20 0.03 1 223 21 21 GLU HA H 4.36 0.03 1 224 21 21 GLU HB2 H 2.00 0.03 2 225 21 21 GLU HB3 H 2.12 0.03 2 226 21 21 GLU HG2 H 2.34 0.03 2 227 21 21 GLU HG3 H 2.43 0.03 2 228 21 21 GLU C C 178.59 0.2 1 229 21 21 GLU CA C 59.69 0.2 1 230 21 21 GLU CB C 29.57 0.2 1 231 21 21 GLU CG C 35.58 0.2 1 232 21 21 GLU N N 116.96 0.1 1 233 22 22 LYS H H 7.16 0.03 1 234 22 22 LYS HA H 4.21 0.03 1 235 22 22 LYS HB2 H 1.87 0.03 2 236 22 22 LYS HB3 H 2.04 0.03 2 237 22 22 LYS HD2 H 1.51 0.03 2 238 22 22 LYS HD3 H 1.64 0.03 2 239 22 22 LYS HE2 H 2.94 0.03 2 240 22 22 LYS HE3 H 3.02 0.03 2 241 22 22 LYS HG2 H 1.64 0.03 2 242 22 22 LYS HG3 H 1.75 0.03 2 243 22 22 LYS C C 179.34 0.2 1 244 22 22 LYS CA C 57.29 0.2 1 245 22 22 LYS CB C 31.97 0.2 1 246 22 22 LYS CD C 28.56 0.2 1 247 22 22 LYS CE C 41.81 0.2 1 248 22 22 LYS CG C 24.98 0.2 1 249 22 22 LYS N N 114.16 0.1 1 250 23 23 ILE H H 7.69 0.03 1 251 23 23 ILE HA H 3.58 0.03 1 252 23 23 ILE HB H 2.04 0.03 1 253 23 23 ILE HD1 H 0.68 0.03 1 254 23 23 ILE HG12 H 1.46 0.03 2 255 23 23 ILE HG13 H 1.46 0.03 2 256 23 23 ILE HG2 H 0.75 0.03 1 257 23 23 ILE C C 178.13 0.2 1 258 23 23 ILE CA C 64.06 0.2 1 259 23 23 ILE CB C 35.94 0.2 1 260 23 23 ILE CD1 C 12.27 0.2 1 261 23 23 ILE CG1 C 27.56 0.2 1 262 23 23 ILE CG2 C 18.96 0.2 1 263 23 23 ILE N N 120.55 0.1 1 264 24 24 PHE H H 8.11 0.03 1 265 24 24 PHE HA H 3.88 0.03 1 266 24 24 PHE HB2 H 2.79 0.03 2 267 24 24 PHE HB3 H 3.04 0.03 2 268 24 24 PHE HD1 H 7.07 0.03 1 269 24 24 PHE HD2 H 7.07 0.03 1 270 24 24 PHE HE1 H 7.26 0.03 1 271 24 24 PHE HE2 H 7.26 0.03 1 272 24 24 PHE C C 178.27 0.2 1 273 24 24 PHE CA C 64.29 0.2 1 274 24 24 PHE CB C 38.66 0.2 1 275 24 24 PHE N N 118.07 0.1 1 276 25 25 GLU H H 8.03 0.03 1 277 25 25 GLU HA H 4.18 0.03 1 278 25 25 GLU HB2 H 1.87 0.03 2 279 25 25 GLU HB3 H 2.09 0.03 2 280 25 25 GLU HG2 H 2.12 0.03 2 281 25 25 GLU HG3 H 2.27 0.03 2 282 25 25 GLU C C 179.45 0.2 1 283 25 25 GLU CA C 59.47 0.2 1 284 25 25 GLU CB C 30.12 0.2 1 285 25 25 GLU CG C 36.40 0.2 1 286 25 25 GLU N N 117.18 0.1 1 287 26 26 ALA H H 7.78 0.03 1 288 26 26 ALA HA H 4.17 0.03 1 289 26 26 ALA HB H 1.49 0.03 1 290 26 26 ALA C C 180.02 0.2 1 291 26 26 ALA CA C 54.94 0.2 1 292 26 26 ALA CB C 18.57 0.2 1 293 26 26 ALA N N 122.49 0.1 1 294 27 27 LEU H H 8.38 0.03 1 295 27 27 LEU HA H 3.93 0.03 1 296 27 27 LEU HB2 H 1.27 0.03 2 297 27 27 LEU HB3 H 1.70 0.03 2 298 27 27 LEU HD1 H 0.82 0.03 2 299 27 27 LEU HD2 H 0.61 0.03 2 300 27 27 LEU HG H 1.51 0.03 1 301 27 27 LEU C C 178.60 0.2 1 302 27 27 LEU CA C 57.85 0.2 1 303 27 27 LEU CB C 41.90 0.2 1 304 27 27 LEU CD1 C 25.90 0.2 2 305 27 27 LEU CD2 C 25.58 0.2 2 306 27 27 LEU CG C 27.16 0.2 1 307 27 27 LEU N N 119.89 0.1 1 308 28 28 GLU H H 8.57 0.03 1 309 28 28 GLU HA H 3.54 0.03 1 310 28 28 GLU HB2 H 2.06 0.03 2 311 28 28 GLU HB3 H 2.11 0.03 2 312 28 28 GLU HG2 H 2.43 0.03 2 313 28 28 GLU HG3 H 2.69 0.03 2 314 28 28 GLU C C 179.69 0.2 1 315 28 28 GLU CA C 60.76 0.2 1 316 28 28 GLU CB C 28.96 0.2 1 317 28 28 GLU CG C 38.65 0.2 1 318 28 28 GLU N N 120.40 0.1 1 319 29 29 SER H H 7.83 0.03 1 320 29 29 SER HA H 4.30 0.03 1 321 29 29 SER HB2 H 4.09 0.03 2 322 29 29 SER HB3 H 4.09 0.03 2 323 29 29 SER C C 177.21 0.2 1 324 29 29 SER CA C 61.38 0.2 1 325 29 29 SER CB C 62.96 0.2 1 326 29 29 SER N N 114.40 0.1 1 327 30 30 ALA H H 8.43 0.03 1 328 30 30 ALA HA H 4.15 0.03 1 329 30 30 ALA HB H 1.47 0.03 1 330 30 30 ALA C C 181.09 0.2 1 331 30 30 ALA CA C 55.17 0.2 1 332 30 30 ALA CB C 18.28 0.2 1 333 30 30 ALA N N 123.85 0.1 1 334 31 31 LEU H H 8.86 0.03 1 335 31 31 LEU HA H 3.97 0.03 1 336 31 31 LEU HB2 H 1.11 0.03 2 337 31 31 LEU HB3 H 1.73 0.03 2 338 31 31 LEU HD1 H 0.50 0.03 2 339 31 31 LEU HD2 H -0.27 0.03 2 340 31 31 LEU HG H 1.46 0.03 1 341 31 31 LEU C C 180.17 0.2 1 342 31 31 LEU CA C 57.49 0.2 1 343 31 31 LEU CB C 41.97 0.2 1 344 31 31 LEU CD1 C 22.45 0.2 2 345 31 31 LEU CD2 C 23.85 0.2 2 346 31 31 LEU CG C 27.25 0.2 1 347 31 31 LEU N N 119.51 0.1 1 348 32 32 ALA H H 8.46 0.03 1 349 32 32 ALA HA H 3.85 0.03 1 350 32 32 ALA HB H 1.55 0.03 1 351 32 32 ALA C C 179.49 0.2 1 352 32 32 ALA CA C 56.26 0.2 1 353 32 32 ALA CB C 17.57 0.2 1 354 32 32 ALA N N 127.66 0.1 1 355 33 33 THR H H 8.29 0.03 1 356 33 33 THR HA H 3.81 0.03 1 357 33 33 THR HB H 4.32 0.03 1 358 33 33 THR HG2 H 1.26 0.03 1 359 33 33 THR C C 176.35 0.2 1 360 33 33 THR CA C 67.40 0.2 1 361 33 33 THR CB C 68.72 0.2 1 362 33 33 THR N N 117.10 0.1 1 363 34 34 ALA H H 8.11 0.03 1 364 34 34 ALA HA H 4.10 0.03 1 365 34 34 ALA HB H 1.53 0.03 1 366 34 34 ALA C C 180.07 0.2 1 367 34 34 ALA CA C 55.13 0.2 1 368 34 34 ALA CB C 18.31 0.2 1 369 34 34 ALA N N 122.91 0.1 1 370 35 35 THR H H 8.05 0.03 1 371 35 35 THR HA H 3.88 0.03 1 372 35 35 THR HB H 4.26 0.03 1 373 35 35 THR HG2 H 1.33 0.03 1 374 35 35 THR C C 176.25 0.2 1 375 35 35 THR CA C 67.11 0.2 1 376 35 35 THR CB C 68.68 0.2 1 377 35 35 THR N N 115.68 0.1 1 378 36 36 LYS H H 8.03 0.03 1 379 36 36 LYS HA H 3.79 0.03 1 380 36 36 LYS HB2 H 1.86 0.03 2 381 36 36 LYS HB3 H 1.86 0.03 2 382 36 36 LYS HD2 H 1.27 0.03 2 383 36 36 LYS HD3 H 1.27 0.03 2 384 36 36 LYS HE2 H 2.76 0.03 2 385 36 36 LYS HE3 H 2.84 0.03 2 386 36 36 LYS HG2 H 1.61 0.03 2 387 36 36 LYS HG3 H 1.61 0.03 2 388 36 36 LYS C C 179.10 0.2 1 389 36 36 LYS CA C 60.63 0.2 1 390 36 36 LYS CB C 32.49 0.2 1 391 36 36 LYS CD C 29.34 0.2 1 392 36 36 LYS CE C 41.74 0.2 1 393 36 36 LYS CG C 26.06 0.2 1 394 36 36 LYS N N 120.23 0.1 1 395 37 37 LYS H H 7.45 0.03 1 396 37 37 LYS HA H 4.21 0.03 1 397 37 37 LYS HB2 H 1.90 0.03 2 398 37 37 LYS HB3 H 1.99 0.03 2 399 37 37 LYS HD2 H 1.53 0.03 2 400 37 37 LYS HD3 H 1.66 0.03 2 401 37 37 LYS HE2 H 3.04 0.03 2 402 37 37 LYS HE3 H 2.94 0.03 2 403 37 37 LYS HG2 H 1.68 0.03 2 404 37 37 LYS HG3 H 1.68 0.03 2 405 37 37 LYS C C 177.70 0.2 1 406 37 37 LYS CA C 58.08 0.2 1 407 37 37 LYS CB C 32.29 0.2 1 408 37 37 LYS CD C 28.49 0.2 1 409 37 37 LYS CE C 41.87 0.2 1 410 37 37 LYS CG C 25.05 0.2 1 411 37 37 LYS N N 115.87 0.1 1 412 38 38 LYS H H 7.60 0.03 1 413 38 38 LYS HA H 4.11 0.03 1 414 38 38 LYS HB2 H 1.89 0.03 2 415 38 38 LYS HB3 H 1.79 0.03 2 416 38 38 LYS HD2 H 1.34 0.03 2 417 38 38 LYS HD3 H 1.53 0.03 2 418 38 38 LYS HE2 H 2.90 0.03 2 419 38 38 LYS HE3 H 2.90 0.03 2 420 38 38 LYS HG2 H 1.64 0.03 2 421 38 38 LYS HG3 H 1.64 0.03 2 422 38 38 LYS C C 176.07 0.2 1 423 38 38 LYS CA C 56.75 0.2 1 424 38 38 LYS CB C 31.90 0.2 1 425 38 38 LYS CD C 28.68 0.2 1 426 38 38 LYS CE C 41.87 0.2 1 427 38 38 LYS CG C 24.79 0.2 1 428 38 38 LYS N N 117.03 0.1 1 429 39 39 TYR H H 7.55 0.03 1 430 39 39 TYR HA H 4.48 0.03 1 431 39 39 TYR HB2 H 2.85 0.03 2 432 39 39 TYR HB3 H 3.16 0.03 2 433 39 39 TYR HD1 H 7.26 0.03 1 434 39 39 TYR HD2 H 7.26 0.03 1 435 39 39 TYR HE1 H 6.73 0.03 1 436 39 39 TYR HE2 H 6.73 0.03 1 437 39 39 TYR C C 175.05 0.2 1 438 39 39 TYR CA C 58.08 0.2 1 439 39 39 TYR CB C 40.57 0.2 1 440 39 39 TYR N N 118.46 0.1 1 441 40 40 GLU H H 8.54 0.03 1 442 40 40 GLU HA H 4.11 0.03 1 443 40 40 GLU C C 177.39 0.2 1 444 40 40 GLU CA C 57.72 0.2 1 445 40 40 GLU CB C 29.86 0.2 1 446 40 40 GLU CG C 36.62 0.2 1 447 40 40 GLU N N 120.30 0.1 1 448 41 41 GLN H H 7.88 0.03 1 449 41 41 GLN HA H 4.42 0.03 1 450 41 41 GLN HB2 H 1.94 0.03 2 451 41 41 GLN HB3 H 2.29 0.03 2 452 41 41 GLN HG2 H 2.42 0.03 2 453 41 41 GLN HG3 H 2.42 0.03 2 454 41 41 GLN C C 175.16 0.2 1 455 41 41 GLN CA C 54.81 0.2 1 456 41 41 GLN CB C 30.61 0.2 1 457 41 41 GLN CG C 34.28 0.2 1 458 41 41 GLN N N 116.23 0.1 1 459 42 42 GLU H H 8.58 0.03 1 460 42 42 GLU HA H 4.18 0.03 1 461 42 42 GLU HB2 H 1.86 0.03 2 462 42 42 GLU HB3 H 1.86 0.03 2 463 42 42 GLU HG2 H 2.34 0.03 2 464 42 42 GLU HG3 H 2.34 0.03 2 465 42 42 GLU C C 175.58 0.2 1 466 42 42 GLU CA C 56.72 0.2 1 467 42 42 GLU CB C 28.96 0.2 1 468 42 42 GLU CG C 35.95 0.2 1 469 42 42 GLU N N 121.50 0.1 1 470 43 43 ILE H H 7.45 0.03 1 471 43 43 ILE HA H 4.41 0.03 1 472 43 43 ILE HB H 1.52 0.03 1 473 43 43 ILE HD1 H -0.11 0.03 1 474 43 43 ILE HG12 H 0.87 0.03 2 475 43 43 ILE HG13 H 0.87 0.03 2 476 43 43 ILE HG2 H 0.53 0.03 1 477 43 43 ILE C C 173.39 0.2 1 478 43 43 ILE CA C 59.31 0.2 1 479 43 43 ILE CB C 41.38 0.2 1 480 43 43 ILE CD1 C 14.23 0.2 1 481 43 43 ILE CG1 C 25.22 0.2 1 482 43 43 ILE CG2 C 16.93 0.2 1 483 43 43 ILE N N 118.78 0.1 1 484 44 44 ASP H H 8.43 0.03 1 485 44 44 ASP HA H 4.89 0.03 1 486 44 44 ASP HB2 H 2.48 0.03 2 487 44 44 ASP HB3 H 2.94 0.03 2 488 44 44 ASP C C 175.51 0.2 1 489 44 44 ASP CA C 52.83 0.2 1 490 44 44 ASP CB C 43.35 0.2 1 491 44 44 ASP N N 122.56 0.1 1 492 45 45 VAL H H 7.77 0.03 1 493 45 45 VAL HA H 5.25 0.03 1 494 45 45 VAL HB H 1.68 0.03 1 495 45 45 VAL HG1 H 0.81 0.03 2 496 45 45 VAL HG2 H 0.69 0.03 2 497 45 45 VAL C C 173.80 0.2 1 498 45 45 VAL CA C 59.08 0.2 1 499 45 45 VAL CB C 36.85 0.2 1 500 45 45 VAL CG1 C 22.51 0.2 2 501 45 45 VAL CG2 C 22.08 0.2 2 502 45 45 VAL N N 121.34 0.1 1 503 46 46 ARG H H 9.17 0.03 1 504 46 46 ARG HA H 4.68 0.03 1 505 46 46 ARG HB2 H 1.36 0.03 2 506 46 46 ARG HB3 H 1.61 0.03 2 507 46 46 ARG HD2 H 2.57 0.03 2 508 46 46 ARG HD3 H 3.23 0.03 2 509 46 46 ARG HG2 H 1.14 0.03 2 510 46 46 ARG HG3 H 1.45 0.03 2 511 46 46 ARG C C 173.29 0.2 1 512 46 46 ARG CA C 54.84 0.2 1 513 46 46 ARG CB C 34.81 0.2 1 514 46 46 ARG CD C 42.75 0.2 1 515 46 46 ARG CG C 28.27 0.2 1 516 46 46 ARG N N 125.23 0.1 1 517 47 47 VAL H H 8.97 0.03 1 518 47 47 VAL HA H 4.97 0.03 1 519 47 47 VAL HB H 1.98 0.03 1 520 47 47 VAL HG1 H 0.89 0.03 2 521 47 47 VAL HG2 H 0.86 0.03 2 522 47 47 VAL C C 174.09 0.2 1 523 47 47 VAL CA C 60.89 0.2 1 524 47 47 VAL CB C 34.13 0.2 1 525 47 47 VAL CG1 C 22.31 0.2 2 526 47 47 VAL CG2 C 21.50 0.2 2 527 47 47 VAL N N 126.84 0.1 1 528 48 48 GLN H H 9.04 0.03 1 529 48 48 GLN HA H 4.96 0.03 1 530 48 48 GLN HB2 H 1.91 0.03 2 531 48 48 GLN HB3 H 2.15 0.03 2 532 48 48 GLN HG2 H 2.20 0.03 2 533 48 48 GLN HG3 H 2.38 0.03 2 534 48 48 GLN C C 175.58 0.2 1 535 48 48 GLN CA C 53.48 0.2 1 536 48 48 GLN CB C 32.58 0.2 1 537 48 48 GLN CG C 33.67 0.2 1 538 48 48 GLN N N 126.70 0.1 1 539 49 49 ILE H H 10.06 0.03 1 540 49 49 ILE HA H 4.47 0.03 1 541 49 49 ILE HB H 1.61 0.03 1 542 49 49 ILE HD1 H 0.81 0.03 1 543 49 49 ILE HG12 H 1.36 0.03 2 544 49 49 ILE HG13 H 1.36 0.03 2 545 49 49 ILE HG2 H 0.93 0.03 1 546 49 49 ILE C C 176.13 0.2 1 547 49 49 ILE CA C 60.60 0.2 1 548 49 49 ILE CB C 40.41 0.2 1 549 49 49 ILE CD1 C 16.04 0.2 1 550 49 49 ILE CG1 C 28.41 0.2 1 551 49 49 ILE CG2 C 18.26 0.2 1 552 49 49 ILE N N 129.33 0.1 1 553 50 50 ASP H H 9.38 0.03 1 554 50 50 ASP HA H 4.45 0.03 1 555 50 50 ASP HB2 H 2.54 0.03 2 556 50 50 ASP HB3 H 3.18 0.03 2 557 50 50 ASP C C 176.68 0.2 1 558 50 50 ASP CA C 55.06 0.2 1 559 50 50 ASP CB C 42.42 0.2 1 560 50 50 ASP N N 131.02 0.1 1 561 51 51 ARG H H 8.50 0.03 1 562 51 51 ARG HA H 3.20 0.03 1 563 51 51 ARG HB2 H 1.55 0.03 2 564 51 51 ARG HB3 H 1.57 0.03 2 565 51 51 ARG HD2 H 1.98 0.03 2 566 51 51 ARG HD3 H 2.22 0.03 2 567 51 51 ARG HG2 H 0.98 0.03 2 568 51 51 ARG HG3 H 1.27 0.03 2 569 51 51 ARG C C 176.14 0.2 1 570 51 51 ARG CA C 56.75 0.2 1 571 51 51 ARG CB C 29.80 0.2 1 572 51 51 ARG CD C 42.24 0.2 1 573 51 51 ARG CG C 27.64 0.2 1 574 51 51 ARG N N 126.87 0.1 1 575 52 52 LYS H H 8.48 0.03 1 576 52 52 LYS HA H 4.41 0.03 1 577 52 52 LYS HB2 H 1.84 0.03 2 578 52 52 LYS HB3 H 1.84 0.03 2 579 52 52 LYS HD2 H 1.39 0.03 2 580 52 52 LYS HD3 H 1.39 0.03 2 581 52 52 LYS HE2 H 2.96 0.03 2 582 52 52 LYS HE3 H 2.96 0.03 2 583 52 52 LYS HG2 H 1.98 0.03 2 584 52 52 LYS HG3 H 2.04 0.03 2 585 52 52 LYS C C 177.68 0.2 1 586 52 52 LYS CA C 57.13 0.2 1 587 52 52 LYS CB C 33.13 0.2 1 588 52 52 LYS CD C 28.76 0.2 1 589 52 52 LYS CE C 41.78 0.2 1 590 52 52 LYS CG C 24.94 0.2 1 591 52 52 LYS N N 116.11 0.1 1 592 53 53 SER H H 8.50 0.03 1 593 53 53 SER HA H 4.63 0.03 1 594 53 53 SER HB2 H 3.75 0.03 2 595 53 53 SER HB3 H 4.01 0.03 2 596 53 53 SER C C 175.16 0.2 1 597 53 53 SER CA C 58.56 0.2 1 598 53 53 SER CB C 66.19 0.2 1 599 53 53 SER N N 113.35 0.1 1 600 54 54 GLY H H 8.55 0.03 1 601 54 54 GLY HA2 H 3.52 0.03 2 602 54 54 GLY HA3 H 4.31 0.03 2 603 54 54 GLY C C 171.31 0.2 1 604 54 54 GLY CA C 45.91 0.2 1 605 54 54 GLY N N 112.91 0.1 1 606 55 55 ASP H H 7.58 0.03 1 607 55 55 ASP HA H 4.61 0.03 1 608 55 55 ASP HB2 H 2.33 0.03 2 609 55 55 ASP HB3 H 2.65 0.03 2 610 55 55 ASP C C 175.23 0.2 1 611 55 55 ASP CA C 55.29 0.2 1 612 55 55 ASP CB C 41.48 0.2 1 613 55 55 ASP N N 116.66 0.1 1 614 56 56 PHE H H 7.90 0.03 1 615 56 56 PHE HA H 5.77 0.03 1 616 56 56 PHE HB2 H 2.58 0.03 2 617 56 56 PHE HB3 H 2.83 0.03 2 618 56 56 PHE HD1 H 7.09 0.03 1 619 56 56 PHE HD2 H 7.09 0.03 1 620 56 56 PHE HE1 H 7.39 0.03 1 621 56 56 PHE HE2 H 7.39 0.03 1 622 56 56 PHE HZ H 7.46 0.03 1 623 56 56 PHE C C 173.30 0.2 1 624 56 56 PHE CA C 54.32 0.2 1 625 56 56 PHE CB C 43.29 0.2 1 626 56 56 PHE N N 113.88 0.1 1 627 57 57 ASP H H 8.24 0.03 1 628 57 57 ASP HA H 4.78 0.03 1 629 57 57 ASP HB2 H 2.28 0.03 2 630 57 57 ASP HB3 H 2.47 0.03 2 631 57 57 ASP C C 173.71 0.2 1 632 57 57 ASP CA C 52.45 0.2 1 633 57 57 ASP CB C 45.52 0.2 1 634 57 57 ASP N N 122.12 0.1 1 635 58 58 THR H H 8.78 0.03 1 636 58 58 THR HA H 4.71 0.03 1 637 58 58 THR HB H 3.65 0.03 1 638 58 58 THR HG2 H 1.10 0.03 1 639 58 58 THR C C 171.84 0.2 1 640 58 58 THR CA C 62.71 0.2 1 641 58 58 THR CB C 70.11 0.2 1 642 58 58 THR N N 117.89 0.1 1 643 59 59 PHE H H 9.27 0.03 1 644 59 59 PHE HA H 5.04 0.03 1 645 59 59 PHE HB2 H 2.57 0.03 2 646 59 59 PHE HB3 H 2.68 0.03 2 647 59 59 PHE HD1 H 6.84 0.03 1 648 59 59 PHE HD2 H 6.84 0.03 1 649 59 59 PHE HE1 H 7.22 0.03 1 650 59 59 PHE HE2 H 7.22 0.03 1 651 59 59 PHE C C 175.22 0.2 1 652 59 59 PHE CA C 56.20 0.2 1 653 59 59 PHE CB C 41.74 0.2 1 654 59 59 PHE N N 123.06 0.1 1 655 60 60 ARG H H 9.25 0.03 1 656 60 60 ARG HA H 4.79 0.03 1 657 60 60 ARG HB2 H 1.71 0.03 2 658 60 60 ARG HB3 H 1.84 0.03 2 659 60 60 ARG HD2 H 2.57 0.03 2 660 60 60 ARG HD3 H 2.95 0.03 2 661 60 60 ARG HG2 H 0.23 0.03 2 662 60 60 ARG HG3 H 1.34 0.03 2 663 60 60 ARG C C 174.43 0.2 1 664 60 60 ARG CA C 55.19 0.2 1 665 60 60 ARG CB C 31.58 0.2 1 666 60 60 ARG CD C 44.17 0.2 1 667 60 60 ARG CG C 26.97 0.2 1 668 60 60 ARG N N 124.76 0.1 1 669 61 61 ARG H H 8.00 0.03 1 670 61 61 ARG HA H 5.77 0.03 1 671 61 61 ARG HB2 H 1.54 0.03 2 672 61 61 ARG HB3 H 1.80 0.03 2 673 61 61 ARG HD2 H 2.48 0.03 2 674 61 61 ARG HD3 H 2.48 0.03 2 675 61 61 ARG HG2 H 1.15 0.03 2 676 61 61 ARG HG3 H 1.25 0.03 2 677 61 61 ARG C C 175.79 0.2 1 678 61 61 ARG CA C 53.19 0.2 1 679 61 61 ARG CB C 35.09 0.2 1 680 61 61 ARG CD C 43.82 0.2 1 681 61 61 ARG CG C 25.98 0.2 1 682 61 61 ARG N N 121.01 0.1 1 683 62 62 TRP H H 9.52 0.03 1 684 62 62 TRP HA H 4.67 0.03 1 685 62 62 TRP HB2 H 2.48 0.03 2 686 62 62 TRP HB3 H 3.01 0.03 2 687 62 62 TRP HD1 H 6.92 0.03 1 688 62 62 TRP HE1 H 9.92 0.03 1 689 62 62 TRP HE3 H 7.67 0.03 1 690 62 62 TRP HH2 H 7.17 0.03 1 691 62 62 TRP HZ2 H 7.16 0.03 1 692 62 62 TRP HZ3 H 6.85 0.03 1 693 62 62 TRP C C 174.01 0.2 1 694 62 62 TRP CA C 57.29 0.2 1 695 62 62 TRP CB C 33.28 0.2 1 696 62 62 TRP N N 121.80 0.1 1 697 62 62 TRP NE1 N 129.00 0.1 1 698 63 63 LEU H H 8.51 0.03 1 699 63 63 LEU HA H 3.99 0.03 1 700 63 63 LEU HB2 H 1.56 0.03 2 701 63 63 LEU HB3 H 1.78 0.03 2 702 63 63 LEU HD1 H 0.83 0.03 2 703 63 63 LEU HD2 H 0.27 0.03 2 704 63 63 LEU HG H 1.25 0.03 1 705 63 63 LEU C C 175.88 0.2 1 706 63 63 LEU CA C 54.65 0.2 1 707 63 63 LEU CB C 44.00 0.2 1 708 63 63 LEU CD1 C 26.40 0.2 2 709 63 63 LEU CD2 C 22.02 0.2 2 710 63 63 LEU CG C 26.48 0.2 1 711 63 63 LEU N N 127.22 0.1 1 712 64 64 VAL H H 8.72 0.03 1 713 64 64 VAL HA H 4.41 0.03 1 714 64 64 VAL HB H 2.09 0.03 1 715 64 64 VAL HG1 H 0.62 0.03 2 716 64 64 VAL HG2 H 0.67 0.03 2 717 64 64 VAL C C 176.85 0.2 1 718 64 64 VAL CA C 62.86 0.2 1 719 64 64 VAL CB C 30.34 0.2 1 720 64 64 VAL CG1 C 22.90 0.2 2 721 64 64 VAL CG2 C 21.87 0.2 2 722 64 64 VAL N N 127.08 0.1 1 723 65 65 VAL H H 8.85 0.03 1 724 65 65 VAL HA H 4.72 0.03 1 725 65 65 VAL HB H 2.15 0.03 1 726 65 65 VAL HG1 H 0.53 0.03 2 727 65 65 VAL HG2 H 0.87 0.03 2 728 65 65 VAL C C 174.24 0.2 1 729 65 65 VAL CA C 59.24 0.2 1 730 65 65 VAL CB C 36.13 0.2 1 731 65 65 VAL CG1 C 20.08 0.2 2 732 65 65 VAL CG2 C 21.74 0.2 2 733 65 65 VAL N N 123.29 0.1 1 734 66 66 ASP H H 8.37 0.03 1 735 66 66 ASP HA H 4.58 0.03 1 736 66 66 ASP HB2 H 2.82 0.03 2 737 66 66 ASP HB3 H 2.94 0.03 2 738 66 66 ASP C C 176.55 0.2 1 739 66 66 ASP CA C 55.75 0.2 1 740 66 66 ASP CB C 41.09 0.2 1 741 66 66 ASP N N 118.75 0.1 1 742 67 67 GLU H H 7.65 0.03 1 743 67 67 GLU HA H 4.39 0.03 1 744 67 67 GLU HB2 H 1.80 0.03 2 745 67 67 GLU HB3 H 1.84 0.03 2 746 67 67 GLU HG2 H 1.99 0.03 2 747 67 67 GLU HG3 H 2.11 0.03 2 748 67 67 GLU C C 174.40 0.2 1 749 67 67 GLU CA C 55.01 0.2 1 750 67 67 GLU CB C 32.00 0.2 1 751 67 67 GLU CG C 35.88 0.2 1 752 67 67 GLU N N 118.52 0.1 1 753 68 68 VAL H H 8.70 0.03 1 754 68 68 VAL HA H 3.91 0.03 1 755 68 68 VAL HB H 1.93 0.03 1 756 68 68 VAL HG1 H 0.79 0.03 2 757 68 68 VAL HG2 H 0.85 0.03 2 758 68 68 VAL C C 176.91 0.2 1 759 68 68 VAL CA C 62.83 0.2 1 760 68 68 VAL CB C 32.45 0.2 1 761 68 68 VAL CG1 C 22.84 0.2 2 762 68 68 VAL CG2 C 21.57 0.2 2 763 68 68 VAL N N 126.84 0.1 1 764 69 69 THR H H 9.64 0.03 1 765 69 69 THR HA H 4.59 0.03 1 766 69 69 THR HB H 4.29 0.03 1 767 69 69 THR HG2 H 1.18 0.03 1 768 69 69 THR C C 175.22 0.2 1 769 69 69 THR CA C 62.56 0.2 1 770 69 69 THR CB C 70.50 0.2 1 771 69 69 THR N N 120.52 0.1 1 772 70 70 GLN H H 8.28 0.03 1 773 70 70 GLN HA H 4.98 0.03 1 774 70 70 GLN HB2 H 1.82 0.03 2 775 70 70 GLN HB3 H 1.97 0.03 2 776 70 70 GLN HG2 H 2.21 0.03 2 777 70 70 GLN HG3 H 2.38 0.03 2 778 70 70 GLN CA C 52.96 0.2 1 779 70 70 GLN CB C 30.19 0.2 1 780 70 70 GLN N N 123.23 0.1 1 781 71 71 PRO HA H 4.45 0.03 1 782 71 71 PRO HB2 H 2.15 0.03 2 783 71 71 PRO HB3 H 2.41 0.03 2 784 71 71 PRO HD2 H 3.43 0.03 2 785 71 71 PRO HD3 H 3.98 0.03 2 786 71 71 PRO HG2 H 2.02 0.03 2 787 71 71 PRO HG3 H 2.06 0.03 2 788 71 71 PRO C C 177.15 0.2 1 789 71 71 PRO CA C 64.68 0.2 1 790 71 71 PRO CB C 32.26 0.2 1 791 71 71 PRO CD C 50.78 0.2 1 792 71 71 PRO CG C 27.11 0.2 1 793 72 72 THR H H 7.93 0.03 1 794 72 72 THR HA H 4.45 0.03 1 795 72 72 THR HB H 4.29 0.03 1 796 72 72 THR HG2 H 1.30 0.03 1 797 72 72 THR C C 176.64 0.2 1 798 72 72 THR CA C 63.28 0.2 1 799 72 72 THR CB C 68.75 0.2 1 800 72 72 THR N N 105.26 0.1 1 801 73 73 LYS H H 8.36 0.03 1 802 73 73 LYS HA H 4.45 0.03 1 803 73 73 LYS HB2 H 1.89 0.03 2 804 73 73 LYS HB3 H 1.94 0.03 2 805 73 73 LYS HD2 H 1.20 0.03 2 806 73 73 LYS HD3 H 1.39 0.03 2 807 73 73 LYS HE2 H 2.70 0.03 2 808 73 73 LYS HE3 H 2.78 0.03 2 809 73 73 LYS HG2 H 1.45 0.03 2 810 73 73 LYS HG3 H 1.54 0.03 2 811 73 73 LYS C C 173.29 0.2 1 812 73 73 LYS CA C 56.91 0.2 1 813 73 73 LYS CB C 34.56 0.2 1 814 73 73 LYS CD C 29.73 0.2 1 815 73 73 LYS CE C 41.58 0.2 1 816 73 73 LYS CG C 24.57 0.2 1 817 73 73 LYS N N 117.72 0.1 1 818 74 74 GLU H H 7.64 0.03 1 819 74 74 GLU HA H 5.78 0.03 1 820 74 74 GLU C C 173.53 0.2 1 821 74 74 GLU CA C 54.90 0.2 1 822 74 74 GLU CB C 36.07 0.2 1 823 74 74 GLU N N 121.97 0.1 1 824 75 75 ILE H H 9.05 0.03 1 825 75 75 ILE HA H 4.53 0.03 1 826 75 75 ILE HB H 1.42 0.03 1 827 75 75 ILE HD1 H 0.46 0.03 1 828 75 75 ILE HG12 H 1.27 0.03 2 829 75 75 ILE HG13 H 1.52 0.03 2 830 75 75 ILE HG2 H 0.64 0.03 1 831 75 75 ILE C C 172.76 0.2 1 832 75 75 ILE CA C 59.40 0.2 1 833 75 75 ILE CB C 42.55 0.2 1 834 75 75 ILE CD1 C 13.41 0.2 1 835 75 75 ILE CG1 C 27.81 0.2 1 836 75 75 ILE CG2 C 16.92 0.2 1 837 75 75 ILE N N 119.48 0.1 1 838 76 76 THR H H 8.05 0.03 1 839 76 76 THR HA H 4.63 0.03 1 840 76 76 THR HB H 4.70 0.03 1 841 76 76 THR HG2 H 1.35 0.03 1 842 76 76 THR C C 175.82 0.2 1 843 76 76 THR CA C 61.60 0.2 1 844 76 76 THR CB C 71.11 0.2 1 845 76 76 THR N N 115.19 0.1 1 846 77 77 LEU H H 8.06 0.03 1 847 77 77 LEU HA H 3.81 0.03 1 848 77 77 LEU HB2 H 1.13 0.03 2 849 77 77 LEU HB3 H 1.83 0.03 2 850 77 77 LEU HD1 H 0.72 0.03 2 851 77 77 LEU HD2 H 0.81 0.03 2 852 77 77 LEU HG H 0.83 0.03 1 853 77 77 LEU C C 177.92 0.2 1 854 77 77 LEU CA C 57.92 0.2 1 855 77 77 LEU CB C 42.32 0.2 1 856 77 77 LEU CD1 C 23.86 0.2 2 857 77 77 LEU CD2 C 20.55 0.2 2 858 77 77 LEU CG C 25.71 0.2 1 859 77 77 LEU N N 122.25 0.1 1 860 78 78 GLU H H 8.30 0.03 1 861 78 78 GLU HA H 3.77 0.03 1 862 78 78 GLU HB2 H 1.82 0.03 2 863 78 78 GLU HB3 H 2.00 0.03 2 864 78 78 GLU HG2 H 2.18 0.03 2 865 78 78 GLU HG3 H 2.18 0.03 2 866 78 78 GLU C C 178.39 0.2 1 867 78 78 GLU CA C 59.50 0.2 1 868 78 78 GLU CB C 29.66 0.2 1 869 78 78 GLU CG C 36.40 0.2 1 870 78 78 GLU N N 115.72 0.1 1 871 79 79 ALA H H 7.67 0.03 1 872 79 79 ALA HA H 3.94 0.03 1 873 79 79 ALA HB H 1.33 0.03 1 874 79 79 ALA C C 181.28 0.2 1 875 79 79 ALA CA C 54.29 0.2 1 876 79 79 ALA CB C 17.85 0.2 1 877 79 79 ALA N N 120.72 0.1 1 878 80 80 ALA H H 8.72 0.03 1 879 80 80 ALA HA H 3.82 0.03 1 880 80 80 ALA HB H 1.35 0.03 1 881 80 80 ALA C C 179.84 0.2 1 882 80 80 ALA CA C 55.06 0.2 1 883 80 80 ALA CB C 19.34 0.2 1 884 80 80 ALA N N 122.71 0.1 1 885 81 81 ARG H H 8.24 0.03 1 886 81 81 ARG HA H 4.28 0.03 1 887 81 81 ARG HB2 H 1.76 0.03 2 888 81 81 ARG HB3 H 1.84 0.03 2 889 81 81 ARG HD2 H 3.01 0.03 2 890 81 81 ARG HD3 H 3.08 0.03 2 891 81 81 ARG HG2 H 1.57 0.03 2 892 81 81 ARG HG3 H 1.57 0.03 2 893 81 81 ARG C C 177.65 0.2 1 894 81 81 ARG CA C 57.75 0.2 1 895 81 81 ARG CB C 29.92 0.2 1 896 81 81 ARG CD C 44.12 0.2 1 897 81 81 ARG CG C 29.06 0.2 1 898 81 81 ARG N N 115.37 0.1 1 899 82 82 TYR H H 7.27 0.03 1 900 82 82 TYR HA H 4.28 0.03 1 901 82 82 TYR HB2 H 3.09 0.03 2 902 82 82 TYR HB3 H 3.09 0.03 2 903 82 82 TYR HD1 H 7.15 0.03 1 904 82 82 TYR HD2 H 7.15 0.03 1 905 82 82 TYR HE1 H 6.78 0.03 1 906 82 82 TYR HE2 H 6.78 0.03 1 907 82 82 TYR C C 177.48 0.2 1 908 82 82 TYR CA C 60.02 0.2 1 909 82 82 TYR CB C 37.85 0.2 1 910 82 82 TYR N N 118.00 0.1 1 911 83 83 GLU H H 7.25 0.03 1 912 83 83 GLU HA H 4.28 0.03 1 913 83 83 GLU HB2 H 1.60 0.03 2 914 83 83 GLU HB3 H 1.84 0.03 2 915 83 83 GLU HG2 H 2.26 0.03 2 916 83 83 GLU HG3 H 2.26 0.03 2 917 83 83 GLU C C 176.97 0.2 1 918 83 83 GLU CA C 56.98 0.2 1 919 83 83 GLU CB C 29.75 0.2 1 920 83 83 GLU CG C 35.35 0.2 1 921 83 83 GLU N N 116.17 0.1 1 922 84 84 ASP H H 7.78 0.03 1 923 84 84 ASP HA H 4.57 0.03 1 924 84 84 ASP HB2 H 2.60 0.03 2 925 84 84 ASP HB3 H 2.71 0.03 2 926 84 84 ASP C C 175.69 0.2 1 927 84 84 ASP CA C 53.84 0.2 1 928 84 84 ASP CB C 41.19 0.2 1 929 84 84 ASP N N 117.70 0.1 1 930 85 85 GLU H H 8.79 0.03 1 931 85 85 GLU HA H 4.05 0.03 1 932 85 85 GLU HB2 H 2.10 0.03 2 933 85 85 GLU HB3 H 2.10 0.03 2 934 85 85 GLU HG2 H 2.31 0.03 2 935 85 85 GLU HG3 H 2.31 0.03 2 936 85 85 GLU C C 176.08 0.2 1 937 85 85 GLU CA C 58.37 0.2 1 938 85 85 GLU CB C 29.50 0.2 1 939 85 85 GLU CG C 35.95 0.2 1 940 85 85 GLU N N 125.20 0.1 1 941 86 86 SER H H 8.61 0.03 1 942 86 86 SER HA H 4.29 0.03 1 943 86 86 SER HB2 H 3.82 0.03 2 944 86 86 SER HB3 H 3.97 0.03 2 945 86 86 SER C C 174.78 0.2 1 946 86 86 SER CA C 59.31 0.2 1 947 86 86 SER CB C 64.29 0.2 1 948 86 86 SER N N 114.52 0.1 1 949 87 87 LEU H H 7.10 0.03 1 950 87 87 LEU HA H 4.23 0.03 1 951 87 87 LEU HB2 H 1.13 0.03 2 952 87 87 LEU HB3 H 1.63 0.03 2 953 87 87 LEU HD1 H 0.93 0.03 2 954 87 87 LEU HD2 H 0.84 0.03 2 955 87 87 LEU C C 175.05 0.2 1 956 87 87 LEU CA C 55.62 0.2 1 957 87 87 LEU CB C 43.29 0.2 1 958 87 87 LEU CD1 C 27.84 0.2 2 959 87 87 LEU CD2 C 22.80 0.2 2 960 87 87 LEU N N 122.37 0.1 1 961 88 88 ASN H H 9.22 0.03 1 962 88 88 ASN HA H 4.86 0.03 1 963 88 88 ASN HB2 H 2.48 0.03 2 964 88 88 ASN HB3 H 2.65 0.03 2 965 88 88 ASN C C 174.51 0.2 1 966 88 88 ASN CA C 51.15 0.2 1 967 88 88 ASN CB C 43.16 0.2 1 968 88 88 ASN N N 118.69 0.1 1 969 89 89 LEU H H 8.35 0.03 1 970 89 89 LEU HA H 3.65 0.03 1 971 89 89 LEU HB2 H 1.61 0.03 2 972 89 89 LEU HB3 H 1.37 0.03 2 973 89 89 LEU HD1 H 0.93 0.03 2 974 89 89 LEU HD2 H 0.74 0.03 2 975 89 89 LEU C C 178.62 0.2 1 976 89 89 LEU CA C 56.53 0.2 1 977 89 89 LEU CB C 41.54 0.2 1 978 89 89 LEU CD1 C 25.50 0.2 2 979 89 89 LEU CD2 C 24.55 0.2 2 980 89 89 LEU N N 117.98 0.1 1 981 90 90 GLY H H 8.74 0.03 1 982 90 90 GLY HA2 H 3.42 0.03 2 983 90 90 GLY HA3 H 4.27 0.03 2 984 90 90 GLY C C 173.97 0.2 1 985 90 90 GLY CA C 45.07 0.2 1 986 90 90 GLY N N 112.17 0.1 1 987 91 91 ASP H H 7.55 0.03 1 988 91 91 ASP HA H 4.75 0.03 1 989 91 91 ASP HB2 H 2.80 0.03 2 990 91 91 ASP HB3 H 2.87 0.03 2 991 91 91 ASP C C 172.89 0.2 1 992 91 91 ASP CA C 54.42 0.2 1 993 91 91 ASP CB C 42.54 0.2 1 994 91 91 ASP N N 119.23 0.1 1 995 92 92 TYR H H 8.29 0.03 1 996 92 92 TYR HA H 5.49 0.03 1 997 92 92 TYR HB2 H 2.60 0.03 2 998 92 92 TYR HB3 H 2.60 0.03 2 999 92 92 TYR HD1 H 6.86 0.03 1 1000 92 92 TYR HD2 H 6.86 0.03 1 1001 92 92 TYR HE1 H 6.78 0.03 1 1002 92 92 TYR HE2 H 6.78 0.03 1 1003 92 92 TYR C C 176.91 0.2 1 1004 92 92 TYR CA C 57.43 0.2 1 1005 92 92 TYR CB C 41.35 0.2 1 1006 92 92 TYR N N 113.08 0.1 1 1007 93 93 VAL H H 9.08 0.03 1 1008 93 93 VAL HA H 4.25 0.03 1 1009 93 93 VAL HB H 2.01 0.03 1 1010 93 93 VAL HG1 H 0.95 0.03 2 1011 93 93 VAL HG2 H 0.89 0.03 2 1012 93 93 VAL C C 175.63 0.2 1 1013 93 93 VAL CA C 61.86 0.2 1 1014 93 93 VAL CB C 33.90 0.2 1 1015 93 93 VAL CG1 C 22.87 0.2 2 1016 93 93 VAL CG2 C 21.29 0.2 2 1017 93 93 VAL N N 121.74 0.1 1 1018 94 94 GLU H H 8.85 0.03 1 1019 94 94 GLU HA H 6.06 0.03 1 1020 94 94 GLU HB2 H 1.87 0.03 2 1021 94 94 GLU HB3 H 1.92 0.03 2 1022 94 94 GLU HG2 H 2.02 0.03 2 1023 94 94 GLU HG3 H 2.21 0.03 2 1024 94 94 GLU C C 175.94 0.2 1 1025 94 94 GLU CA C 54.42 0.2 1 1026 94 94 GLU CB C 35.13 0.2 1 1027 94 94 GLU CG C 37.37 0.2 1 1028 94 94 GLU N N 123.98 0.1 1 1029 95 95 ASP H H 9.14 0.03 1 1030 95 95 ASP HA H 5.22 0.03 1 1031 95 95 ASP HB2 H 2.77 0.03 2 1032 95 95 ASP HB3 H 2.82 0.03 2 1033 95 95 ASP C C 174.87 0.2 1 1034 95 95 ASP CA C 53.12 0.2 1 1035 95 95 ASP CB C 45.03 0.2 1 1036 95 95 ASP N N 120.86 0.1 1 1037 96 96 GLN H H 8.91 0.03 1 1038 96 96 GLN HA H 4.33 0.03 1 1039 96 96 GLN HB2 H 1.92 0.03 2 1040 96 96 GLN HB3 H 1.92 0.03 2 1041 96 96 GLN HG2 H 2.44 0.03 2 1042 96 96 GLN HG3 H 2.49 0.03 2 1043 96 96 GLN C C 175.82 0.2 1 1044 96 96 GLN CA C 57.43 0.2 1 1045 96 96 GLN CB C 28.02 0.2 1 1046 96 96 GLN CG C 33.25 0.2 1 1047 96 96 GLN N N 127.19 0.1 1 1048 97 97 ILE H H 8.28 0.03 1 1049 97 97 ILE HA H 4.70 0.03 1 1050 97 97 ILE HB H 2.00 0.03 1 1051 97 97 ILE HD1 H 0.62 0.03 1 1052 97 97 ILE HG12 H 1.08 0.03 2 1053 97 97 ILE HG13 H 1.08 0.03 2 1054 97 97 ILE HG2 H 0.87 0.03 1 1055 97 97 ILE C C 174.12 0.2 1 1056 97 97 ILE CA C 59.50 0.2 1 1057 97 97 ILE CB C 41.60 0.2 1 1058 97 97 ILE CD1 C 13.35 0.2 1 1059 97 97 ILE CG1 C 25.33 0.2 1 1060 97 97 ILE CG2 C 18.22 0.2 1 1061 97 97 ILE N N 120.92 0.1 1 1062 98 98 GLU H H 8.19 0.03 1 1063 98 98 GLU HA H 4.05 0.03 1 1064 98 98 GLU HB2 H 1.94 0.03 2 1065 98 98 GLU HB3 H 1.94 0.03 2 1066 98 98 GLU HG2 H 2.30 0.03 2 1067 98 98 GLU HG3 H 2.30 0.03 2 1068 98 98 GLU C C 176.77 0.2 1 1069 98 98 GLU CA C 57.34 0.2 1 1070 98 98 GLU CB C 30.22 0.2 1 1071 98 98 GLU CG C 36.47 0.2 1 1072 98 98 GLU N N 120.48 0.1 1 1073 99 99 SER H H 8.54 0.03 1 1074 99 99 SER HA H 4.83 0.03 1 1075 99 99 SER HB2 H 3.59 0.03 2 1076 99 99 SER HB3 H 3.98 0.03 2 1077 99 99 SER C C 175.72 0.2 1 1078 99 99 SER CA C 57.78 0.2 1 1079 99 99 SER CB C 64.82 0.2 1 1080 99 99 SER N N 120.30 0.1 1 1081 100 100 VAL H H 9.40 0.03 1 1082 100 100 VAL HA H 4.31 0.03 1 1083 100 100 VAL HB H 2.39 0.03 1 1084 100 100 VAL HG1 H 1.04 0.03 2 1085 100 100 VAL HG2 H 0.96 0.03 2 1086 100 100 VAL CA C 61.51 0.2 1 1087 100 100 VAL CB C 32.45 0.2 1 1088 100 100 VAL CG1 C 22.01 0.2 2 1089 100 100 VAL CG2 C 18.52 0.2 2 1090 100 100 VAL N N 119.89 0.1 1 1091 101 101 THR HA H 4.36 0.03 1 1092 101 101 THR HB H 4.09 0.03 1 1093 101 101 THR HG2 H 1.22 0.03 1 1094 101 101 THR CA C 62.00 0.2 1 1095 101 101 THR CB C 69.70 0.2 1 1096 102 102 PHE H H 9.53 0.03 1 1097 102 102 PHE HA H 4.55 0.03 1 1098 102 102 PHE HB2 H 2.96 0.03 2 1099 102 102 PHE HB3 H 3.43 0.03 2 1100 102 102 PHE HD1 H 7.07 0.03 1 1101 102 102 PHE HD2 H 7.07 0.03 1 1102 102 102 PHE HE1 H 6.98 0.03 1 1103 102 102 PHE HE2 H 6.98 0.03 1 1104 102 102 PHE HZ H 6.97 0.03 1 1105 102 102 PHE CA C 57.80 0.2 1 1106 102 102 PHE CB C 38.90 0.2 1 1107 102 102 PHE N N 129.10 0.1 1 1108 105 105 ILE HA H 3.92 0.03 1 1109 105 105 ILE HB H 1.94 0.03 1 1110 105 105 ILE HD1 H 0.78 0.03 1 1111 105 105 ILE HG12 H 1.19 0.03 2 1112 105 105 ILE HG13 H 1.27 0.03 2 1113 105 105 ILE HG2 H 0.85 0.03 1 1114 105 105 ILE CA C 63.09 0.2 1 1115 105 105 ILE CB C 37.01 0.2 1 1116 105 105 ILE CD1 C 12.36 0.2 1 1117 105 105 ILE CG1 C 28.32 0.2 1 1118 105 105 ILE CG2 C 17.38 0.2 1 1119 109 109 THR H H 8.08 0.03 1 1120 109 109 THR HA H 4.03 0.03 1 1121 109 109 THR C C 176.08 0.2 1 1122 109 109 THR N N 115.59 0.1 1 1123 110 110 ALA H H 8.31 0.03 1 1124 110 110 ALA HA H 3.98 0.03 1 1125 110 110 ALA HB H 1.42 0.03 1 1126 110 110 ALA C C 178.89 0.2 1 1127 110 110 ALA CA C 54.97 0.2 1 1128 110 110 ALA CB C 18.02 0.2 1 1129 110 110 ALA N N 123.41 0.1 1 1130 111 111 LYS H H 8.22 0.03 1 1131 111 111 LYS HA H 3.80 0.03 1 1132 111 111 LYS HB2 H 1.94 0.03 2 1133 111 111 LYS HB3 H 2.03 0.03 2 1134 111 111 LYS HD2 H 1.43 0.03 2 1135 111 111 LYS HD3 H 1.70 0.03 2 1136 111 111 LYS HE2 H 3.03 0.03 2 1137 111 111 LYS HE3 H 3.06 0.03 2 1138 111 111 LYS HG2 H 1.80 0.03 2 1139 111 111 LYS HG3 H 1.86 0.03 2 1140 111 111 LYS C C 178.07 0.2 1 1141 111 111 LYS CA C 60.47 0.2 1 1142 111 111 LYS CB C 32.12 0.2 1 1143 111 111 LYS CD C 29.65 0.2 1 1144 111 111 LYS CE C 41.69 0.2 1 1145 111 111 LYS CG C 26.14 0.2 1 1146 111 111 LYS N N 116.72 0.1 1 1147 112 112 GLN H H 7.70 0.03 1 1148 112 112 GLN HA H 4.07 0.03 1 1149 112 112 GLN C C 178.59 0.2 1 1150 112 112 GLN CA C 58.69 0.2 1 1151 112 112 GLN CB C 28.18 0.2 1 1152 112 112 GLN N N 117.52 0.1 1 1153 113 113 VAL H H 7.90 0.03 1 1154 113 113 VAL HA H 3.78 0.03 1 1155 113 113 VAL HB H 2.01 0.03 1 1156 113 113 VAL HG1 H 1.04 0.03 2 1157 113 113 VAL HG2 H 0.85 0.03 2 1158 113 113 VAL C C 178.24 0.2 1 1159 113 113 VAL CA C 65.81 0.2 1 1160 113 113 VAL CB C 31.93 0.2 1 1161 113 113 VAL CG1 C 22.73 0.2 2 1162 113 113 VAL CG2 C 22.51 0.2 2 1163 113 113 VAL N N 120.48 0.1 1 1164 114 114 ILE H H 8.11 0.03 1 1165 114 114 ILE HA H 3.54 0.03 1 1166 114 114 ILE HB H 1.95 0.03 1 1167 114 114 ILE HD1 H 0.70 0.03 1 1168 114 114 ILE HG12 H 1.68 0.03 2 1169 114 114 ILE HG13 H 1.68 0.03 2 1170 114 114 ILE HG2 H 0.81 0.03 1 1171 114 114 ILE C C 177.27 0.2 1 1172 114 114 ILE CA C 64.74 0.2 1 1173 114 114 ILE CB C 37.77 0.2 1 1174 114 114 ILE CD1 C 13.94 0.2 1 1175 114 114 ILE CG1 C 28.97 0.2 1 1176 114 114 ILE CG2 C 17.81 0.2 1 1177 114 114 ILE N N 119.87 0.1 1 1178 115 115 VAL H H 7.99 0.03 1 1179 115 115 VAL HA H 3.56 0.03 1 1180 115 115 VAL HB H 2.15 0.03 1 1181 115 115 VAL HG1 H 1.05 0.03 2 1182 115 115 VAL HG2 H 0.94 0.03 2 1183 115 115 VAL C C 178.03 0.2 1 1184 115 115 VAL CA C 66.36 0.2 1 1185 115 115 VAL CB C 31.67 0.2 1 1186 115 115 VAL CG1 C 21.54 0.2 2 1187 115 115 VAL CG2 C 20.46 0.2 2 1188 115 115 VAL N N 118.71 0.1 1 1189 116 116 GLN H H 7.83 0.03 1 1190 116 116 GLN HA H 4.05 0.03 1 1191 116 116 GLN HB2 H 2.21 0.03 2 1192 116 116 GLN HB3 H 2.21 0.03 2 1193 116 116 GLN HG2 H 2.43 0.03 2 1194 116 116 GLN HG3 H 2.43 0.03 2 1195 116 116 GLN C C 178.36 0.2 1 1196 116 116 GLN CA C 58.62 0.2 1 1197 116 116 GLN CB C 28.21 0.2 1 1198 116 116 GLN CG C 33.59 0.2 1 1199 116 116 GLN N N 119.50 0.1 1 1200 117 117 LYS H H 8.24 0.03 1 1201 117 117 LYS HA H 4.15 0.03 1 1202 117 117 LYS HE3 H 3.19 0.03 2 1203 117 117 LYS C C 179.78 0.2 1 1204 117 117 LYS CA C 58.11 0.2 1 1205 117 117 LYS CB C 31.83 0.2 1 1206 117 117 LYS N N 119.51 0.1 1 1207 118 118 VAL H H 8.43 0.03 1 1208 118 118 VAL HA H 3.71 0.03 1 1209 118 118 VAL HB H 2.22 0.03 1 1210 118 118 VAL HG1 H 0.97 0.03 2 1211 118 118 VAL HG2 H 0.92 0.03 2 1212 118 118 VAL C C 177.85 0.2 1 1213 118 118 VAL CA C 65.88 0.2 1 1214 118 118 VAL CB C 31.64 0.2 1 1215 118 118 VAL CG1 C 22.86 0.2 2 1216 118 118 VAL CG2 C 21.46 0.2 2 1217 118 118 VAL N N 121.59 0.1 1 1218 119 119 ARG H H 8.15 0.03 1 1219 119 119 ARG HA H 4.17 0.03 1 1220 119 119 ARG HB2 H 1.89 0.03 2 1221 119 119 ARG HB3 H 1.89 0.03 2 1222 119 119 ARG HD2 H 3.18 0.03 2 1223 119 119 ARG HD3 H 3.18 0.03 2 1224 119 119 ARG HG2 H 1.78 0.03 2 1225 119 119 ARG HG3 H 1.78 0.03 2 1226 119 119 ARG C C 179.04 0.2 1 1227 119 119 ARG CA C 58.66 0.2 1 1228 119 119 ARG CB C 30.12 0.2 1 1229 119 119 ARG CD C 43.25 0.2 1 1230 119 119 ARG CG C 27.45 0.2 1 1231 119 119 ARG N N 120.48 0.1 1 1232 120 120 GLU H H 8.24 0.03 1 1233 120 120 GLU HA H 4.02 0.03 1 1234 120 120 GLU HB3 H 2.09 0.03 2 1235 120 120 GLU C C 178.45 0.2 1 1236 120 120 GLU CA C 58.62 0.2 1 1237 120 120 GLU CB C 29.82 0.2 1 1238 120 120 GLU N N 119.75 0.1 1 1239 121 121 ALA H H 7.94 0.03 1 1240 121 121 ALA HA H 4.24 0.03 1 1241 121 121 ALA HB H 1.51 0.03 1 1242 121 121 ALA C C 179.70 0.2 1 1243 121 121 ALA CA C 54.16 0.2 1 1244 121 121 ALA CB C 18.25 0.2 1 1245 121 121 ALA N N 122.94 0.1 1 1246 122 122 GLU H H 8.17 0.03 1 1247 122 122 GLU HA H 4.09 0.03 1 1248 122 122 GLU HB3 H 2.09 0.03 2 1249 122 122 GLU C C 178.50 0.2 1 1250 122 122 GLU CA C 58.27 0.2 1 1251 122 122 GLU CB C 29.80 0.2 1 1252 122 122 GLU N N 118.77 0.1 1 1253 123 123 ARG H H 7.98 0.03 1 1254 123 123 ARG HA H 4.17 0.03 1 1255 123 123 ARG HB2 H 1.91 0.03 2 1256 123 123 ARG HB3 H 1.91 0.03 2 1257 123 123 ARG HD2 H 3.19 0.03 2 1258 123 123 ARG HD3 H 3.19 0.03 2 1259 123 123 ARG HG2 H 1.69 0.03 2 1260 123 123 ARG HG3 H 1.77 0.03 2 1261 123 123 ARG C C 175.46 0.2 1 1262 123 123 ARG CA C 57.72 0.2 1 1263 123 123 ARG CB C 30.19 0.2 1 1264 123 123 ARG CD C 43.40 0.2 1 1265 123 123 ARG CG C 27.03 0.2 1 1266 123 123 ARG N N 119.60 0.1 1 1267 124 124 ALA H H 7.89 0.03 1 1268 124 124 ALA HA H 4.26 0.03 1 1269 124 124 ALA HB H 1.46 0.03 1 1270 124 124 ALA C C 178.24 0.2 1 1271 124 124 ALA CA C 53.19 0.2 1 1272 124 124 ALA CB C 18.70 0.2 1 1273 124 124 ALA N N 121.97 0.1 1 1274 125 125 MET H H 7.81 0.03 1 1275 125 125 MET HA H 4.41 0.03 1 1276 125 125 MET HB2 H 2.11 0.03 2 1277 125 125 MET HB3 H 2.11 0.03 2 1278 125 125 MET HG2 H 2.59 0.03 2 1279 125 125 MET HG3 H 2.69 0.03 2 1280 125 125 MET C C 176.29 0.2 1 1281 125 125 MET CA C 55.78 0.2 1 1282 125 125 MET CB C 32.74 0.2 1 1283 125 125 MET CG C 31.87 0.2 1 1284 125 125 MET N N 117.15 0.1 1 1285 126 126 LEU H H 7.90 0.03 1 1286 126 126 LEU HA H 4.34 0.03 1 1287 126 126 LEU HB2 H 1.59 0.03 2 1288 126 126 LEU HB3 H 1.71 0.03 2 1289 126 126 LEU HD1 H 0.91 0.03 2 1290 126 126 LEU HD2 H 0.84 0.03 2 1291 126 126 LEU HG H 1.65 0.03 1 1292 126 126 LEU C C 175.79 0.2 1 1293 126 126 LEU CA C 55.29 0.2 1 1294 126 126 LEU CB C 42.22 0.2 1 1295 126 126 LEU CD1 C 24.86 0.2 2 1296 126 126 LEU CD2 C 23.27 0.2 2 1297 126 126 LEU CG C 26.84 0.2 1 1298 126 126 LEU N N 121.97 0.1 1 1299 127 127 VAL H H 7.69 0.03 1 1300 127 127 VAL HA H 4.32 0.03 1 1301 127 127 VAL HB H 2.02 0.03 1 1302 127 127 VAL HG1 H 0.89 0.03 2 1303 127 127 VAL HG2 H 0.89 0.03 2 1304 127 127 VAL CA C 59.05 0.2 1 1305 127 127 VAL CB C 34.39 0.2 1 1306 127 127 VAL CG1 C 20.97 0.2 2 1307 127 127 VAL CG2 C 19.83 0.2 2 1308 127 127 VAL N N 118.28 0.1 1 1309 128 128 PRO HA H 4.40 0.03 1 1310 128 128 PRO HB2 H 1.94 0.03 2 1311 128 128 PRO HB3 H 2.27 0.03 2 1312 128 128 PRO HD2 H 3.69 0.03 2 1313 128 128 PRO HD3 H 3.86 0.03 2 1314 128 128 PRO HG2 H 1.96 0.03 2 1315 128 128 PRO HG3 H 2.05 0.03 2 1316 128 128 PRO C C 176.05 0.2 1 1317 128 128 PRO CA C 63.38 0.2 1 1318 128 128 PRO CB C 31.87 0.2 1 1319 128 128 PRO CD C 51.07 0.2 1 1320 128 128 PRO CG C 27.24 0.2 1 1321 129 129 ARG H H 7.99 0.03 1 1322 129 129 ARG HA H 4.16 0.03 1 1323 129 129 ARG HB2 H 1.70 0.03 2 1324 129 129 ARG HB3 H 1.84 0.03 2 1325 129 129 ARG HD2 H 3.19 0.03 2 1326 129 129 ARG HD3 H 3.19 0.03 2 1327 129 129 ARG HG2 H 1.63 0.03 2 1328 129 129 ARG HG3 H 1.63 0.03 2 1329 129 129 ARG CA C 57.43 0.2 1 1330 129 129 ARG CB C 31.87 0.2 1 1331 129 129 ARG CD C 43.48 0.2 1 1332 129 129 ARG CG C 27.24 0.2 1 1333 129 129 ARG N N 126.81 0.1 1 stop_ save_