data_15603 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF LIPOPROTEIN SPR FROM ESCHERICHIA COLI K12. NORTHEAST STRUCTURAL GENOMICS TARGET ER541-37-162 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Zhao Li . . 3 Jiang Mei . . 4 Maglaqui Melissa . . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Michael C. . 8 Swapna GVT . . 9 Huang Yuanpeng J. . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . stop_ _BMRB_accession_number 15603 _BMRB_flat_file_name bmr15603.str _Entry_type new _Submission_date 2007-12-20 _Accession_date 2007-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 4 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 897 '13C chemical shifts' 580 '15N chemical shifts' 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-04-29 update author "update PDB ID, etc." 2008-03-04 original author "original release" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'SOLUTION NMR STRUCTURE OF LIPOPROTEIN SPR FROM ESCHERICHIA COLI K12. NORTHEAST STRUCTURAL GENOMICS TARGET ER541-37-162' _Citation_status 'in preparation' _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Zhao Li . . 3 Jiang Mei . . 4 Maglaqui Melissa . . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Baran Michael C. . 8 Swapna GVT . . 9 Huang Yuanpeng J. . 10 Acton Thomas B. . 11 Rost Burkhard . . 12 Montelione Gaetano T. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label entity $ER541-37-162 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_ER541-37-162 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ER541-37-162 _Molecular_mass 15724.854 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 136 _Mol_residue_sequence ; MNVDVKSRIMDQYADWKGVR YRLGGSTKKGIDCSGFVQRT FREQFGLELPRSTYEQQEMG KSVSRSNLRTGDLVLFRAGS TGRHVGIYIGNNQFVHASTS SGVIISSMNEPYWKKRYNEA RRVLSRSLEHHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 36 MET 2 37 ASN 3 38 VAL 4 39 ASP 5 40 VAL 6 41 LYS 7 42 SER 8 43 ARG 9 44 ILE 10 45 MET 11 46 ASP 12 47 GLN 13 48 TYR 14 49 ALA 15 50 ASP 16 51 TRP 17 52 LYS 18 53 GLY 19 54 VAL 20 55 ARG 21 56 TYR 22 57 ARG 23 58 LEU 24 59 GLY 25 60 GLY 26 61 SER 27 62 THR 28 63 LYS 29 64 LYS 30 65 GLY 31 66 ILE 32 67 ASP 33 68 CYS 34 69 SER 35 70 GLY 36 71 PHE 37 72 VAL 38 73 GLN 39 74 ARG 40 75 THR 41 76 PHE 42 77 ARG 43 78 GLU 44 79 GLN 45 80 PHE 46 81 GLY 47 82 LEU 48 83 GLU 49 84 LEU 50 85 PRO 51 86 ARG 52 87 SER 53 88 THR 54 89 TYR 55 90 GLU 56 91 GLN 57 92 GLN 58 93 GLU 59 94 MET 60 95 GLY 61 96 LYS 62 97 SER 63 98 VAL 64 99 SER 65 100 ARG 66 101 SER 67 102 ASN 68 103 LEU 69 104 ARG 70 105 THR 71 106 GLY 72 107 ASP 73 108 LEU 74 109 VAL 75 110 LEU 76 111 PHE 77 112 ARG 78 113 ALA 79 114 GLY 80 115 SER 81 116 THR 82 117 GLY 83 118 ARG 84 119 HIS 85 120 VAL 86 121 GLY 87 122 ILE 88 123 TYR 89 124 ILE 90 125 GLY 91 126 ASN 92 127 ASN 93 128 GLN 94 129 PHE 95 130 VAL 96 131 HIS 97 132 ALA 98 133 SER 99 134 THR 100 135 SER 101 136 SER 102 137 GLY 103 138 VAL 104 139 ILE 105 140 ILE 106 141 SER 107 142 SER 108 143 MET 109 144 ASN 110 145 GLU 111 146 PRO 112 147 TYR 113 148 TRP 114 149 LYS 115 150 LYS 116 151 ARG 117 152 TYR 118 153 ASN 119 154 GLU 120 155 ALA 121 156 ARG 122 157 ARG 123 158 VAL 124 159 LEU 125 160 SER 126 161 ARG 127 162 SER 128 163 LEU 129 164 GLU 130 165 HIS 131 166 HIS 132 167 HIS 133 168 HIS 134 169 HIS 135 170 HIS 136 171 HIS stop_ _Sequence_homology_query_date 2008-05-17 _Sequence_homology_query_revised_last_date 2008-05-17 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 2JYX "Solution Nmr Structure Of Lipoprotein Spr From Escherichia Coli K12. Northeast Structural Genomics Target Er541-37-162" 100.00 136 100.00 100.00 4.06e-75 PDB 2K1G "Solution Nmr Structure Of Lipoprotein Spr From Escherichia Coli K12. Northeast Structural Genomics Target Er541-37-162" 99.26 135 100.00 100.00 1.92e-74 DBJ BAA13140 "Spr [Escherichia coli W3110]" 92.65 188 100.00 100.00 1.97e-69 DBJ BAA15983 "predicted peptidase, outer membrane lipoprotein [Escherichia coli W3110]" 92.65 188 100.00 100.00 1.97e-69 DBJ BAB36490 "putative lipoprotein [Escherichia coli O157:H7 str. Sakai]" 92.65 188 100.00 100.00 1.97e-69 GenBank AAC75236 "predicted peptidase, outer membrane lipoprotein [Escherichia coli str. K-12 substr. MG1655]" 92.65 188 100.00 100.00 1.97e-69 GenBank AAG57313 "putative lipoprotein [Escherichia coli O157:H7 EDL933]" 92.65 188 100.00 100.00 1.97e-69 GenBank AAN43781 "putative lipoprotein [Shigella flexneri 2a str. 301]" 92.65 188 100.00 100.00 1.97e-69 GenBank AAN81166 "Lipoprotein spr precursor [Escherichia coli CFT073]" 92.65 188 100.00 100.00 1.97e-69 GenBank AAP17598 "putative lipoprotein [Shigella flexneri 2a str. 2457T]" 92.65 188 100.00 100.00 1.97e-69 REF AP_002773 "predicted peptidase, outer membrane lipoprotein [Escherichia coli W3110]" 92.65 188 100.00 100.00 1.97e-69 REF NP_288758 "putative lipoprotein [Escherichia coli O157:H7 EDL933]" 92.65 188 100.00 100.00 1.97e-69 REF NP_311094 "putative lipoprotein [Escherichia coli O157:H7 str. Sakai]" 92.65 188 100.00 100.00 1.97e-69 REF NP_416680 "predicted peptidase, outer membrane lipoprotein [Escherichia coli str. K-12 substr. MG1655]" 92.65 188 100.00 100.00 1.97e-69 REF NP_708074 "putative lipoprotein [Shigella flexneri 2a str. 301]" 92.65 188 100.00 100.00 1.97e-69 SWISS-PROT P0AFV4 "Lipoprotein spr precursor" 92.65 188 100.00 100.00 1.97e-69 SWISS-PROT P0AFV5 "Lipoprotein spr precursor" 92.65 188 100.00 100.00 1.97e-69 SWISS-PROT P0AFV6 "Lipoprotein spr precursor" 92.65 188 100.00 100.00 1.97e-69 SWISS-PROT P0AFV7 "Lipoprotein spr precursor" 92.65 188 100.00 100.00 1.97e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $ER541-37-162 'E. coli' 562 Eubacteria . Escherichia coli K12 spr 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 _Details $ER541-37-162 'recombinant technology' . Escherichia coli BL21(DE3)MGK ER541-37-162-21.1 'pET21 vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER541-37-162 1.07 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER541-37-162 1.07 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER541-37-162 1.03 mM '[U-5% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'data analysis' stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'RPF validation' stop_ save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ save_ save_PdbStat _Saveframe_category software _Name PdbStat _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Tejero and Montelione' . . stop_ loop_ _Task 'PDB analysis' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'TXI cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'HCN 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_simultaneous_CN_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous CN NOESY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_simultaneous_CN_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous CN NOESY' _Sample_label $sample_2 save_ save_3D_CCcoNH_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCcoNH TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY aliphatic' _Sample_label $sample_1 save_ save_HNHA_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_2D_1H-13C_high_res._(L/V_stereospecific_assignment)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C high res. (L/V stereospecific assignment)' _Sample_label $sample_3 save_ save_2D_1H-15N_hetNOE_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N hetNOE' _Sample_label $sample_3 save_ save_3D_simultaneous_CN_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 3D_simultaneous_CN_NOESY save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 0.1 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced directly to DSS (in samples)' 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 0.00 internal direct ? ? ? 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity 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 36 1 MET HA H 4.045 0.02 1 2 36 1 MET HB2 H 2.122 0.02 2 3 36 1 MET HB3 H 2.122 0.02 2 4 36 1 MET HE H 2.100 0.02 1 5 36 1 MET HG2 H 2.583 0.02 2 6 36 1 MET HG3 H 2.583 0.02 2 7 36 1 MET CA C 55.308 0.2 1 8 36 1 MET CB C 33.610 0.2 1 9 36 1 MET CE C 16.863 0.2 1 10 36 1 MET CG C 31.067 0.2 1 11 37 2 ASN HA H 4.851 0.02 1 12 37 2 ASN HB2 H 2.846 0.02 2 13 37 2 ASN HB3 H 2.772 0.02 2 14 37 2 ASN HD21 H 7.704 0.02 1 15 37 2 ASN HD22 H 7.002 0.02 1 16 37 2 ASN C C 174.915 0.2 1 17 37 2 ASN CA C 53.302 0.2 1 18 37 2 ASN CB C 39.044 0.2 1 19 37 2 ASN CG C 176.823 0.2 1 20 37 2 ASN ND2 N 113.328 0.2 1 21 38 3 VAL H H 8.369 0.02 1 22 38 3 VAL HA H 4.114 0.02 1 23 38 3 VAL HB H 2.108 0.02 1 24 38 3 VAL HG1 H 0.951 0.02 1 25 38 3 VAL HG2 H 0.968 0.02 1 26 38 3 VAL C C 175.174 0.2 1 27 38 3 VAL CA C 62.437 0.2 1 28 38 3 VAL CB C 33.034 0.2 1 29 38 3 VAL CG1 C 21.155 0.2 1 30 38 3 VAL CG2 C 20.721 0.2 1 31 38 3 VAL N N 120.818 0.2 1 32 39 4 ASP H H 8.542 0.02 1 33 39 4 ASP HA H 4.739 0.02 1 34 39 4 ASP HB2 H 2.938 0.02 2 35 39 4 ASP HB3 H 2.765 0.02 2 36 39 4 ASP C C 175.897 0.2 1 37 39 4 ASP CA C 53.469 0.2 1 38 39 4 ASP CB C 40.843 0.2 1 39 39 4 ASP N N 125.363 0.2 1 40 40 5 VAL H H 8.096 0.02 1 41 40 5 VAL HA H 3.675 0.02 1 42 40 5 VAL HB H 2.000 0.02 1 43 40 5 VAL HG1 H 0.791 0.02 1 44 40 5 VAL HG2 H 1.034 0.02 1 45 40 5 VAL C C 177.494 0.2 1 46 40 5 VAL CA C 66.956 0.2 1 47 40 5 VAL CB C 32.270 0.2 1 48 40 5 VAL CG1 C 21.384 0.2 1 49 40 5 VAL CG2 C 22.710 0.2 1 50 40 5 VAL N N 123.569 0.2 1 51 41 6 LYS H H 8.432 0.02 1 52 41 6 LYS HA H 3.642 0.02 1 53 41 6 LYS HB2 H 2.024 0.02 2 54 41 6 LYS HB3 H 1.915 0.02 2 55 41 6 LYS HD2 H 1.760 0.02 2 56 41 6 LYS HD3 H 1.671 0.02 2 57 41 6 LYS HE2 H 2.941 0.02 2 58 41 6 LYS HE3 H 2.987 0.02 2 59 41 6 LYS HG2 H 1.422 0.02 2 60 41 6 LYS HG3 H 1.237 0.02 2 61 41 6 LYS C C 178.152 0.2 1 62 41 6 LYS CA C 60.560 0.2 1 63 41 6 LYS CB C 32.207 0.2 1 64 41 6 LYS CD C 29.389 0.2 1 65 41 6 LYS CE C 42.096 0.2 1 66 41 6 LYS CG C 25.424 0.2 1 67 41 6 LYS N N 118.628 0.2 1 68 42 7 SER H H 8.201 0.02 1 69 42 7 SER HA H 4.058 0.02 1 70 42 7 SER HB2 H 3.896 0.02 2 71 42 7 SER HB3 H 3.896 0.02 2 72 42 7 SER C C 176.665 0.2 1 73 42 7 SER CA C 62.129 0.2 1 74 42 7 SER CB C 62.418 0.2 1 75 42 7 SER N N 114.060 0.2 1 76 43 8 ARG H H 7.636 0.02 1 77 43 8 ARG HA H 4.005 0.02 1 78 43 8 ARG HB2 H 1.841 0.02 2 79 43 8 ARG HB3 H 1.639 0.02 2 80 43 8 ARG HD2 H 3.074 0.02 2 81 43 8 ARG HD3 H 2.897 0.02 2 82 43 8 ARG HG2 H 1.823 0.02 2 83 43 8 ARG HG3 H 1.681 0.02 2 84 43 8 ARG C C 178.795 0.2 1 85 43 8 ARG CA C 59.870 0.2 1 86 43 8 ARG CB C 30.467 0.2 1 87 43 8 ARG CD C 43.395 0.2 1 88 43 8 ARG CG C 27.968 0.2 1 89 43 8 ARG N N 120.018 0.2 1 90 44 9 ILE H H 7.779 0.02 1 91 44 9 ILE HA H 3.355 0.02 1 92 44 9 ILE HB H 1.844 0.02 1 93 44 9 ILE HD1 H 0.784 0.02 1 94 44 9 ILE HG12 H 2.010 0.02 2 95 44 9 ILE HG13 H 0.772 0.02 2 96 44 9 ILE HG2 H 0.826 0.02 1 97 44 9 ILE C C 178.119 0.2 1 98 44 9 ILE CA C 66.000 0.2 1 99 44 9 ILE CB C 37.609 0.2 1 100 44 9 ILE CD1 C 14.679 0.2 1 101 44 9 ILE CG1 C 29.587 0.2 1 102 44 9 ILE CG2 C 18.702 0.2 1 103 44 9 ILE N N 118.493 0.2 1 104 45 10 MET H H 8.631 0.02 1 105 45 10 MET HA H 4.732 0.02 1 106 45 10 MET HB2 H 2.254 0.02 2 107 45 10 MET HB3 H 2.186 0.02 2 108 45 10 MET HE H 1.924 0.02 1 109 45 10 MET HG2 H 2.743 0.02 2 110 45 10 MET HG3 H 2.669 0.02 2 111 45 10 MET C C 180.173 0.2 1 112 45 10 MET CA C 56.146 0.2 1 113 45 10 MET CB C 29.069 0.2 1 114 45 10 MET CE C 16.007 0.2 1 115 45 10 MET CG C 32.124 0.2 1 116 45 10 MET N N 117.270 0.2 1 117 46 11 ASP H H 8.438 0.02 1 118 46 11 ASP HA H 4.521 0.02 1 119 46 11 ASP HB2 H 2.963 0.02 2 120 46 11 ASP HB3 H 2.758 0.02 2 121 46 11 ASP C C 178.790 0.2 1 122 46 11 ASP CA C 57.539 0.2 1 123 46 11 ASP CB C 40.203 0.2 1 124 46 11 ASP N N 125.085 0.2 1 125 47 12 GLN H H 7.650 0.02 1 126 47 12 GLN HA H 4.172 0.02 1 127 47 12 GLN HB2 H 2.166 0.02 2 128 47 12 GLN HB3 H 2.166 0.02 2 129 47 12 GLN HE21 H 7.382 0.02 1 130 47 12 GLN HE22 H 5.539 0.02 1 131 47 12 GLN HG2 H 2.753 0.02 2 132 47 12 GLN HG3 H 2.145 0.02 2 133 47 12 GLN C C 179.751 0.2 1 134 47 12 GLN CA C 59.612 0.2 1 135 47 12 GLN CB C 26.833 0.2 1 136 47 12 GLN CG C 30.402 0.2 1 137 47 12 GLN N N 122.084 0.2 1 138 47 12 GLN NE2 N 106.419 0.2 1 139 48 13 TYR H H 8.937 0.02 1 140 48 13 TYR HA H 4.081 0.02 1 141 48 13 TYR HB2 H 3.332 0.02 2 142 48 13 TYR HB3 H 3.077 0.02 2 143 48 13 TYR HD1 H 6.878 0.02 3 144 48 13 TYR HD2 H 6.878 0.02 3 145 48 13 TYR HE1 H 6.594 0.02 3 146 48 13 TYR HE2 H 6.594 0.02 3 147 48 13 TYR C C 175.838 0.2 1 148 48 13 TYR CA C 62.178 0.2 1 149 48 13 TYR CB C 38.418 0.2 1 150 48 13 TYR CD1 C 133.085 0.2 3 151 48 13 TYR CD2 C 133.085 0.2 3 152 48 13 TYR CE1 C 117.747 0.2 3 153 48 13 TYR CE2 C 117.747 0.2 3 154 48 13 TYR N N 118.273 0.2 1 155 49 14 ALA H H 8.496 0.02 1 156 49 14 ALA HA H 3.707 0.02 1 157 49 14 ALA HB H 1.581 0.02 1 158 49 14 ALA C C 179.637 0.2 1 159 49 14 ALA CA C 55.203 0.2 1 160 49 14 ALA CB C 17.900 0.2 1 161 49 14 ALA N N 119.999 0.2 1 162 50 15 ASP H H 7.253 0.02 1 163 50 15 ASP HA H 4.594 0.02 1 164 50 15 ASP HB2 H 2.831 0.02 2 165 50 15 ASP HB3 H 2.770 0.02 2 166 50 15 ASP C C 176.758 0.2 1 167 50 15 ASP CA C 55.724 0.2 1 168 50 15 ASP CB C 42.620 0.2 1 169 50 15 ASP N N 114.375 0.2 1 170 51 16 TRP H H 8.004 0.02 1 171 51 16 TRP HA H 4.099 0.02 1 172 51 16 TRP HB2 H 3.651 0.02 2 173 51 16 TRP HB3 H 3.056 0.02 2 174 51 16 TRP HD1 H 7.899 0.02 1 175 51 16 TRP HE1 H 10.888 0.02 1 176 51 16 TRP HE3 H 7.522 0.02 1 177 51 16 TRP HH2 H 6.765 0.02 1 178 51 16 TRP HZ2 H 7.410 0.02 1 179 51 16 TRP HZ3 H 6.899 0.02 1 180 51 16 TRP C C 174.886 0.2 1 181 51 16 TRP CA C 58.615 0.2 1 182 51 16 TRP CB C 30.591 0.2 1 183 51 16 TRP CD1 C 127.750 0.2 1 184 51 16 TRP CE3 C 118.958 0.2 1 185 51 16 TRP CH2 C 123.996 0.2 1 186 51 16 TRP CZ2 C 114.467 0.2 1 187 51 16 TRP CZ3 C 123.031 0.2 1 188 51 16 TRP N N 118.174 0.2 1 189 51 16 TRP NE1 N 132.686 0.2 1 190 52 17 LYS H H 7.906 0.02 1 191 52 17 LYS HA H 3.475 0.02 1 192 52 17 LYS HB2 H 1.265 0.02 2 193 52 17 LYS HB3 H 1.101 0.02 2 194 52 17 LYS HD2 H 1.504 0.02 2 195 52 17 LYS HD3 H 1.436 0.02 2 196 52 17 LYS HE2 H 2.966 0.02 2 197 52 17 LYS HE3 H 2.966 0.02 2 198 52 17 LYS HG2 H 1.255 0.02 2 199 52 17 LYS HG3 H 1.176 0.02 2 200 52 17 LYS C C 177.873 0.2 1 201 52 17 LYS CA C 58.234 0.2 1 202 52 17 LYS CB C 31.255 0.2 1 203 52 17 LYS CD C 29.721 0.2 1 204 52 17 LYS CE C 42.199 0.2 1 205 52 17 LYS CG C 23.335 0.2 1 206 52 17 LYS N N 122.510 0.2 1 207 53 18 GLY H H 9.115 0.02 1 208 53 18 GLY HA2 H 4.160 0.02 2 209 53 18 GLY HA3 H 3.762 0.02 2 210 53 18 GLY C C 175.003 0.2 1 211 53 18 GLY CA C 45.343 0.2 1 212 53 18 GLY N N 113.423 0.2 1 213 54 19 VAL H H 8.172 0.02 1 214 54 19 VAL HA H 3.808 0.02 1 215 54 19 VAL HB H 2.303 0.02 1 216 54 19 VAL HG1 H 1.293 0.02 1 217 54 19 VAL HG2 H 0.939 0.02 1 218 54 19 VAL C C 176.308 0.2 1 219 54 19 VAL CA C 65.050 0.2 1 220 54 19 VAL CB C 31.618 0.2 1 221 54 19 VAL CG1 C 21.233 0.2 1 222 54 19 VAL CG2 C 23.456 0.2 1 223 54 19 VAL N N 124.487 0.2 1 224 55 20 ARG H H 8.246 0.02 1 225 55 20 ARG HA H 4.142 0.02 1 226 55 20 ARG HB2 H 1.927 0.02 2 227 55 20 ARG HB3 H 1.902 0.02 2 228 55 20 ARG HD2 H 3.259 0.02 2 229 55 20 ARG HD3 H 3.259 0.02 2 230 55 20 ARG HG2 H 1.793 0.02 2 231 55 20 ARG HG3 H 1.619 0.02 2 232 55 20 ARG C C 174.373 0.2 1 233 55 20 ARG CA C 56.235 0.2 1 234 55 20 ARG CB C 31.297 0.2 1 235 55 20 ARG CD C 43.415 0.2 1 236 55 20 ARG CG C 26.779 0.2 1 237 55 20 ARG N N 125.761 0.2 1 238 56 21 TYR H H 8.646 0.02 1 239 56 21 TYR HA H 5.002 0.02 1 240 56 21 TYR HB2 H 3.272 0.02 2 241 56 21 TYR HB3 H 2.919 0.02 2 242 56 21 TYR HD1 H 6.946 0.02 3 243 56 21 TYR HD2 H 6.946 0.02 3 244 56 21 TYR HE1 H 7.086 0.02 3 245 56 21 TYR HE2 H 7.086 0.02 3 246 56 21 TYR C C 177.428 0.2 1 247 56 21 TYR CA C 58.008 0.2 1 248 56 21 TYR CB C 39.981 0.2 1 249 56 21 TYR CD1 C 134.615 0.2 3 250 56 21 TYR CD2 C 134.615 0.2 3 251 56 21 TYR CE1 C 118.634 0.2 3 252 56 21 TYR CE2 C 118.634 0.2 3 253 56 21 TYR N N 121.324 0.2 1 254 57 22 ARG H H 6.833 0.02 1 255 57 22 ARG HA H 4.291 0.02 1 256 57 22 ARG HB2 H 1.627 0.02 2 257 57 22 ARG HB3 H 1.219 0.02 2 258 57 22 ARG HD2 H 3.123 0.02 2 259 57 22 ARG HD3 H 3.123 0.02 2 260 57 22 ARG HG2 H 1.568 0.02 2 261 57 22 ARG HG3 H 1.374 0.02 2 262 57 22 ARG C C 174.887 0.2 1 263 57 22 ARG CA C 55.851 0.2 1 264 57 22 ARG CB C 33.874 0.2 1 265 57 22 ARG CD C 43.496 0.2 1 266 57 22 ARG CG C 26.877 0.2 1 267 57 22 ARG N N 128.165 0.2 1 268 58 23 LEU H H 9.105 0.02 1 269 58 23 LEU HA H 4.276 0.02 1 270 58 23 LEU HB2 H 1.848 0.02 2 271 58 23 LEU HB3 H 1.825 0.02 2 272 58 23 LEU HD1 H 1.226 0.02 1 273 58 23 LEU HD2 H 1.124 0.02 1 274 58 23 LEU HG H 1.786 0.02 1 275 58 23 LEU C C 177.858 0.2 1 276 58 23 LEU CA C 57.601 0.2 1 277 58 23 LEU CB C 41.602 0.2 1 278 58 23 LEU CD1 C 24.359 0.2 1 279 58 23 LEU CD2 C 25.483 0.2 1 280 58 23 LEU CG C 27.203 0.2 1 281 58 23 LEU N N 131.453 0.2 1 282 59 24 GLY H H 9.650 0.02 1 283 59 24 GLY HA2 H 4.203 0.02 2 284 59 24 GLY HA3 H 3.652 0.02 2 285 59 24 GLY C C 174.535 0.2 1 286 59 24 GLY CA C 45.713 0.2 1 287 59 24 GLY N N 118.028 0.2 1 288 60 25 GLY H H 8.212 0.02 1 289 60 25 GLY HA2 H 4.298 0.02 2 290 60 25 GLY HA3 H 3.546 0.02 2 291 60 25 GLY C C 174.529 0.2 1 292 60 25 GLY CA C 45.776 0.2 1 293 60 25 GLY N N 109.210 0.2 1 294 61 26 SER H H 8.513 0.02 1 295 61 26 SER HA H 4.893 0.02 1 296 61 26 SER HB2 H 4.014 0.02 2 297 61 26 SER HB3 H 4.014 0.02 2 298 61 26 SER C C 174.445 0.2 1 299 61 26 SER CA C 57.804 0.2 1 300 61 26 SER CB C 64.557 0.2 1 301 61 26 SER N N 113.955 0.2 1 302 62 27 THR H H 7.877 0.02 1 303 62 27 THR HA H 5.341 0.02 1 304 62 27 THR HB H 4.730 0.02 1 305 62 27 THR HG2 H 1.306 0.02 1 306 62 27 THR C C 175.055 0.2 1 307 62 27 THR CA C 60.597 0.2 1 308 62 27 THR CB C 73.745 0.2 1 309 62 27 THR CG2 C 21.057 0.2 1 310 62 27 THR N N 110.065 0.2 1 311 63 28 LYS H H 8.596 0.02 1 312 63 28 LYS HA H 3.871 0.02 1 313 63 28 LYS HB2 H 1.623 0.02 2 314 63 28 LYS HB3 H 1.542 0.02 2 315 63 28 LYS HD2 H 0.938 0.02 2 316 63 28 LYS HD3 H 0.617 0.02 2 317 63 28 LYS HE2 H 1.857 0.02 2 318 63 28 LYS HE3 H 1.513 0.02 2 319 63 28 LYS HG2 H 0.822 0.02 2 320 63 28 LYS HG3 H -0.097 0.02 2 321 63 28 LYS C C 176.779 0.2 1 322 63 28 LYS CA C 57.927 0.2 1 323 63 28 LYS CB C 31.556 0.2 1 324 63 28 LYS CD C 28.711 0.2 1 325 63 28 LYS CE C 41.290 0.2 1 326 63 28 LYS CG C 25.035 0.2 1 327 63 28 LYS N N 117.865 0.2 1 328 64 29 LYS H H 8.094 0.02 1 329 64 29 LYS HA H 4.293 0.02 1 330 64 29 LYS HB2 H 1.981 0.02 2 331 64 29 LYS HB3 H 1.613 0.02 2 332 64 29 LYS HD2 H 1.649 0.02 2 333 64 29 LYS HD3 H 1.649 0.02 2 334 64 29 LYS HE2 H 2.976 0.02 2 335 64 29 LYS HE3 H 2.976 0.02 2 336 64 29 LYS HG2 H 1.500 0.02 2 337 64 29 LYS HG3 H 1.382 0.02 2 338 64 29 LYS C C 176.917 0.2 1 339 64 29 LYS CA C 56.371 0.2 1 340 64 29 LYS CB C 32.118 0.2 1 341 64 29 LYS CD C 28.649 0.2 1 342 64 29 LYS CE C 42.205 0.2 1 343 64 29 LYS CG C 25.277 0.2 1 344 64 29 LYS N N 117.668 0.2 1 345 65 30 GLY H H 7.686 0.02 1 346 65 30 GLY HA2 H 4.153 0.02 2 347 65 30 GLY HA3 H 3.749 0.02 2 348 65 30 GLY C C 171.892 0.2 1 349 65 30 GLY CA C 46.582 0.2 1 350 65 30 GLY N N 109.772 0.2 1 351 66 31 ILE H H 9.060 0.02 1 352 66 31 ILE HA H 4.774 0.02 1 353 66 31 ILE HB H 1.998 0.02 1 354 66 31 ILE HD1 H 0.552 0.02 1 355 66 31 ILE HG12 H 2.105 0.02 2 356 66 31 ILE HG13 H 1.678 0.02 2 357 66 31 ILE HG2 H 0.887 0.02 1 358 66 31 ILE C C 172.115 0.2 1 359 66 31 ILE CA C 58.996 0.2 1 360 66 31 ILE CB C 43.616 0.2 1 361 66 31 ILE CD1 C 15.842 0.2 1 362 66 31 ILE CG1 C 29.862 0.2 1 363 66 31 ILE CG2 C 16.262 0.2 1 364 66 31 ILE N N 129.513 0.2 1 365 67 32 ASP H H 7.042 0.02 1 366 67 32 ASP HA H 4.417 0.02 1 367 67 32 ASP HB2 H 3.364 0.02 2 368 67 32 ASP HB3 H 3.152 0.02 2 369 67 32 ASP C C 177.626 0.2 1 370 67 32 ASP CA C 51.277 0.2 1 371 67 32 ASP CB C 41.645 0.2 1 372 67 32 ASP N N 122.063 0.2 1 373 68 33 CYS H H 8.312 0.02 1 374 68 33 CYS HA H 4.941 0.02 1 375 68 33 CYS HB2 H 3.753 0.02 2 376 68 33 CYS HB3 H 3.626 0.02 2 377 68 33 CYS C C 178.188 0.2 1 378 68 33 CYS CA C 60.253 0.2 1 379 68 33 CYS CB C 25.585 0.2 1 380 68 33 CYS N N 115.703 0.2 1 381 69 34 SER H H 8.370 0.02 1 382 69 34 SER HA H 4.409 0.02 1 383 69 34 SER HB2 H 4.159 0.02 2 384 69 34 SER HB3 H 3.961 0.02 2 385 69 34 SER C C 178.244 0.2 1 386 69 34 SER CA C 59.820 0.2 1 387 69 34 SER CB C 61.122 0.2 1 388 69 34 SER N N 120.81 0.2 1 389 70 35 GLY H H 8.973 0.02 1 390 70 35 GLY HA2 H 3.770 0.02 2 391 70 35 GLY HA3 H 3.767 0.02 2 392 70 35 GLY C C 176.252 0.2 1 393 70 35 GLY CA C 46.984 0.2 1 394 70 35 GLY N N 117.391 0.2 1 395 71 36 PHE H H 8.756 0.02 1 396 71 36 PHE HA H 3.781 0.02 1 397 71 36 PHE HB2 H 3.098 0.02 2 398 71 36 PHE HB3 H 3.030 0.02 2 399 71 36 PHE HD1 H 6.893 0.02 3 400 71 36 PHE HD2 H 6.893 0.02 3 401 71 36 PHE HZ H 6.794 0.02 1 402 71 36 PHE C C 178.432 0.2 1 403 71 36 PHE CA C 62.176 0.2 1 404 71 36 PHE CB C 39.267 0.2 1 405 71 36 PHE CD1 C 130.14 0.2 3 406 71 36 PHE CD2 C 130.14 0.2 3 407 71 36 PHE CZ C 129.35 0.2 1 408 71 36 PHE N N 123.306 0.2 1 409 72 37 VAL H H 7.675 0.02 1 410 72 37 VAL HA H 3.371 0.02 1 411 72 37 VAL HB H 2.293 0.02 1 412 72 37 VAL HG1 H 0.833 0.02 1 413 72 37 VAL HG2 H 1.209 0.02 1 414 72 37 VAL C C 176.701 0.2 1 415 72 37 VAL CA C 67.878 0.2 1 416 72 37 VAL CB C 31.965 0.2 1 417 72 37 VAL CG1 C 21.871 0.2 1 418 72 37 VAL CG2 C 24.164 0.2 1 419 72 37 VAL N N 122.864 0.2 1 420 73 38 GLN H H 8.586 0.02 1 421 73 38 GLN HA H 3.900 0.02 1 422 73 38 GLN HB2 H 2.230 0.02 2 423 73 38 GLN HB3 H 1.830 0.02 2 424 73 38 GLN HE21 H 7.733 0.02 2 425 73 38 GLN HE22 H 6.839 0.02 2 426 73 38 GLN HG2 H 2.441 0.02 2 427 73 38 GLN HG3 H 1.885 0.02 2 428 73 38 GLN C C 179.678 0.2 1 429 73 38 GLN CA C 59.617 0.2 1 430 73 38 GLN CB C 29.436 0.2 1 431 73 38 GLN CD C 178.852 0.2 1 432 73 38 GLN CG C 34.074 0.2 1 433 73 38 GLN N N 119.198 0.2 1 434 73 38 GLN NE2 N 111.667 0.2 1 435 74 39 ARG H H 8.406 0.02 1 436 74 39 ARG HA H 3.855 0.02 1 437 74 39 ARG HB2 H 1.530 0.02 2 438 74 39 ARG HB3 H 1.437 0.02 2 439 74 39 ARG HD2 H 3.135 0.02 2 440 74 39 ARG HD3 H 2.878 0.02 2 441 74 39 ARG HG2 H 1.637 0.02 2 442 74 39 ARG HG3 H 1.340 0.02 2 443 74 39 ARG C C 177.159 0.2 1 444 74 39 ARG CA C 60.296 0.2 1 445 74 39 ARG CB C 29.372 0.2 1 446 74 39 ARG CD C 43.105 0.2 1 447 74 39 ARG CG C 28.108 0.2 1 448 74 39 ARG N N 118.777 0.2 1 449 75 40 THR H H 7.571 0.02 1 450 75 40 THR HA H 3.318 0.02 1 451 75 40 THR HB H 3.700 0.02 1 452 75 40 THR HG2 H 0.520 0.02 1 453 75 40 THR C C 176.128 0.2 1 454 75 40 THR CA C 67.705 0.2 1 455 75 40 THR CB C 67.389 0.2 1 456 75 40 THR CG2 C 20.116 0.2 1 457 75 40 THR N N 115.049 0.2 1 458 76 41 PHE H H 8.182 0.02 1 459 76 41 PHE HA H 4.256 0.02 1 460 76 41 PHE HB2 H 3.193 0.02 2 461 76 41 PHE HB3 H 3.030 0.02 2 462 76 41 PHE HD1 H 7.340 0.02 3 463 76 41 PHE HD2 H 7.340 0.02 3 464 76 41 PHE HE1 H 6.942 0.02 3 465 76 41 PHE HE2 H 6.942 0.02 3 466 76 41 PHE HZ H 7.729 0.02 1 467 76 41 PHE C C 178.686 0.2 1 468 76 41 PHE CA C 63.498 0.2 1 469 76 41 PHE CB C 38.031 0.2 1 470 76 41 PHE CD1 C 130.977 0.2 3 471 76 41 PHE CD2 C 130.977 0.2 3 472 76 41 PHE CE1 C 131.021 0.2 3 473 76 41 PHE CE2 C 131.021 0.2 3 474 76 41 PHE CZ C 130.267 0.2 1 475 76 41 PHE N N 117.760 0.2 1 476 77 42 ARG H H 7.842 0.02 1 477 77 42 ARG HA H 4.006 0.02 1 478 77 42 ARG HB2 H 2.211 0.02 2 479 77 42 ARG HB3 H 1.757 0.02 2 480 77 42 ARG HD2 H 3.314 0.02 2 481 77 42 ARG HD3 H 3.195 0.02 2 482 77 42 ARG HG2 H 1.699 0.02 2 483 77 42 ARG HG3 H 1.459 0.02 2 484 77 42 ARG C C 178.905 0.2 1 485 77 42 ARG CA C 60.170 0.2 1 486 77 42 ARG CB C 31.383 0.2 1 487 77 42 ARG CD C 43.959 0.2 1 488 77 42 ARG CG C 26.522 0.2 1 489 77 42 ARG N N 121.751 0.2 1 490 78 43 GLU H H 8.518 0.02 1 491 78 43 GLU HA H 3.971 0.02 1 492 78 43 GLU HB2 H 2.116 0.02 2 493 78 43 GLU HB3 H 2.039 0.02 2 494 78 43 GLU HG2 H 2.526 0.02 2 495 78 43 GLU HG3 H 2.361 0.02 2 496 78 43 GLU C C 178.745 0.2 1 497 78 43 GLU CA C 59.357 0.2 1 498 78 43 GLU CB C 29.609 0.2 1 499 78 43 GLU CG C 37.615 0.2 1 500 78 43 GLU N N 117.255 0.2 1 501 79 44 GLN H H 8.061 0.02 1 502 79 44 GLN HA H 4.255 0.02 1 503 79 44 GLN HB2 H 1.071 0.02 2 504 79 44 GLN HB3 H 1.039 0.02 2 505 79 44 GLN HE21 H 7.934 0.02 2 506 79 44 GLN HE22 H 6.793 0.02 2 507 79 44 GLN HG2 H 2.300 0.02 2 508 79 44 GLN HG3 H 1.824 0.02 2 509 79 44 GLN C C 177.097 0.2 1 510 79 44 GLN CA C 55.717 0.2 1 511 79 44 GLN CB C 27.725 0.2 1 512 79 44 GLN CD C 177.528 0.2 1 513 79 44 GLN CG C 31.642 0.2 1 514 79 44 GLN N N 110.742 0.2 1 515 79 44 GLN NE2 N 110.254 0.2 1 516 80 45 PHE H H 6.684 0.02 1 517 80 45 PHE HA H 5.006 0.02 1 518 80 45 PHE HB2 H 3.533 0.02 2 519 80 45 PHE HB3 H 3.047 0.02 2 520 80 45 PHE HD1 H 7.047 0.02 3 521 80 45 PHE HD2 H 7.047 0.02 3 522 80 45 PHE HE1 H 6.712 0.02 3 523 80 45 PHE HE2 H 6.712 0.02 3 524 80 45 PHE HZ H 7.329 0.02 1 525 80 45 PHE C C 175.492 0.2 1 526 80 45 PHE CA C 56.777 0.2 1 527 80 45 PHE CB C 41.182 0.2 1 528 80 45 PHE CD1 C 132.982 0.2 3 529 80 45 PHE CD2 C 132.982 0.2 3 530 80 45 PHE CE1 C 129.774 0.2 3 531 80 45 PHE CE2 C 129.774 0.2 3 532 80 45 PHE CZ C 129.810 0.2 1 533 80 45 PHE N N 111.332 0.2 1 534 81 46 GLY H H 7.543 0.02 1 535 81 46 GLY HA2 H 4.031 0.02 2 536 81 46 GLY HA3 H 3.959 0.02 2 537 81 46 GLY C C 173.444 0.2 1 538 81 46 GLY CA C 46.799 0.2 1 539 81 46 GLY N N 109.916 0.2 1 540 82 47 LEU H H 7.650 0.02 1 541 82 47 LEU HA H 4.609 0.02 1 542 82 47 LEU HB2 H 1.639 0.02 2 543 82 47 LEU HB3 H 1.411 0.02 2 544 82 47 LEU HD1 H 0.906 0.02 1 545 82 47 LEU HD2 H 0.722 0.02 1 546 82 47 LEU HG H 1.418 0.02 1 547 82 47 LEU C C 175.237 0.2 1 548 82 47 LEU CA C 53.788 0.2 1 549 82 47 LEU CB C 45.012 0.2 1 550 82 47 LEU CD1 C 24.768 0.2 1 551 82 47 LEU CD2 C 25.234 0.2 1 552 82 47 LEU CG C 27.317 0.2 1 553 82 47 LEU N N 122.120 0.2 1 554 83 48 GLU H H 8.757 0.02 1 555 83 48 GLU HA H 4.376 0.02 1 556 83 48 GLU HB2 H 1.943 0.02 2 557 83 48 GLU HB3 H 1.851 0.02 2 558 83 48 GLU HG2 H 2.156 0.02 2 559 83 48 GLU HG3 H 2.156 0.02 2 560 83 48 GLU C C 174.896 0.2 1 561 83 48 GLU CA C 55.657 0.2 1 562 83 48 GLU CB C 29.510 0.2 1 563 83 48 GLU CG C 34.824 0.2 1 564 83 48 GLU N N 126.678 0.2 1 565 84 49 LEU H H 8.878 0.02 1 566 84 49 LEU HA H 4.695 0.02 1 567 84 49 LEU HB2 H 1.660 0.02 2 568 84 49 LEU HB3 H 1.368 0.02 2 569 84 49 LEU HD1 H 0.398 0.02 1 570 84 49 LEU HD2 H 0.587 0.02 1 571 84 49 LEU HG H 1.522 0.02 1 572 84 49 LEU C C 174.232 0.2 1 573 84 49 LEU CA C 51.998 0.2 1 574 84 49 LEU CB C 42.954 0.2 1 575 84 49 LEU CD1 C 26.453 0.2 1 576 84 49 LEU CD2 C 23.677 0.2 1 577 84 49 LEU CG C 27.606 0.2 1 578 84 49 LEU N N 128.072 0.2 1 579 85 50 PRO HA H 4.588 0.02 1 580 85 50 PRO HB2 H 2.372 0.02 2 581 85 50 PRO HB3 H 1.922 0.02 2 582 85 50 PRO HD2 H 3.858 0.02 2 583 85 50 PRO HD3 H 3.325 0.02 2 584 85 50 PRO HG2 H 1.973 0.02 2 585 85 50 PRO HG3 H 1.593 0.02 2 586 85 50 PRO C C 174.814 0.2 1 587 85 50 PRO CA C 61.997 0.2 1 588 85 50 PRO CB C 32.696 0.2 1 589 85 50 PRO CD C 50.282 0.2 1 590 85 50 PRO CG C 27.542 0.2 1 591 86 51 ARG H H 8.391 0.02 1 592 86 51 ARG HA H 3.884 0.02 1 593 86 51 ARG HB2 H 1.908 0.02 2 594 86 51 ARG HB3 H 1.908 0.02 2 595 86 51 ARG HD2 H 3.171 0.02 2 596 86 51 ARG HD3 H 3.171 0.02 2 597 86 51 ARG HG2 H 1.768 0.02 2 598 86 51 ARG HG3 H 1.768 0.02 2 599 86 51 ARG C C 176.662 0.2 1 600 86 51 ARG CA C 56.705 0.2 1 601 86 51 ARG CB C 30.748 0.2 1 602 86 51 ARG CD C 42.767 0.2 1 603 86 51 ARG CG C 27.044 0.2 1 604 86 51 ARG N N 117.327 0.2 1 605 87 52 SER H H 7.796 0.02 1 606 87 52 SER HA H 4.872 0.02 1 607 87 52 SER HB2 H 4.213 0.02 2 608 87 52 SER HB3 H 3.923 0.02 2 609 87 52 SER C C 175.757 0.2 1 610 87 52 SER CA C 57.384 0.2 1 611 87 52 SER CB C 65.852 0.2 1 612 87 52 SER N N 111.228 0.2 1 613 88 53 THR HA H 3.605 0.02 1 614 88 53 THR HB H 3.903 0.02 1 615 88 53 THR HG2 H 1.037 0.02 1 616 88 53 THR C C 176.154 0.2 1 617 88 53 THR CA C 66.322 0.2 1 618 88 53 THR CB C 67.810 0.2 1 619 88 53 THR CG2 C 24.555 0.2 1 620 89 54 TYR H H 7.851 0.02 1 621 89 54 TYR HA H 4.023 0.02 1 622 89 54 TYR HB2 H 2.972 0.02 2 623 89 54 TYR HB3 H 2.972 0.02 2 624 89 54 TYR HD1 H 7.065 0.02 3 625 89 54 TYR HD2 H 7.065 0.02 3 626 89 54 TYR HE1 H 6.833 0.02 3 627 89 54 TYR HE2 H 6.833 0.02 3 628 89 54 TYR C C 177.367 0.2 1 629 89 54 TYR CA C 60.702 0.2 1 630 89 54 TYR CB C 37.726 0.2 1 631 89 54 TYR CD1 C 132.885 0.2 3 632 89 54 TYR CD2 C 132.885 0.2 3 633 89 54 TYR CE1 C 118.488 0.2 3 634 89 54 TYR CE2 C 118.488 0.2 3 635 89 54 TYR N N 117.519 0.2 1 636 90 55 GLU H H 7.327 0.02 1 637 90 55 GLU HA H 4.068 0.02 1 638 90 55 GLU HB2 H 1.971 0.02 2 639 90 55 GLU HB3 H 1.946 0.02 2 640 90 55 GLU HG2 H 2.192 0.02 2 641 90 55 GLU HG3 H 2.192 0.02 2 642 90 55 GLU C C 180.220 0.2 1 643 90 55 GLU CA C 58.422 0.2 1 644 90 55 GLU CB C 31.230 0.2 1 645 90 55 GLU CG C 37.590 0.2 1 646 90 55 GLU N N 116.400 0.2 1 647 91 56 GLN H H 8.152 0.02 1 648 91 56 GLN HA H 3.550 0.02 1 649 91 56 GLN HB2 H 2.126 0.02 2 650 91 56 GLN HB3 H 1.600 0.02 2 651 91 56 GLN HE21 H 7.172 0.02 1 652 91 56 GLN HE22 H 6.204 0.02 1 653 91 56 GLN HG2 H 2.512 0.02 2 654 91 56 GLN HG3 H 1.780 0.02 2 655 91 56 GLN C C 177.586 0.2 1 656 91 56 GLN CA C 60.249 0.2 1 657 91 56 GLN CB C 27.112 0.2 1 658 91 56 GLN CG C 34.657 0.2 1 659 91 56 GLN N N 121.149 0.2 1 660 91 56 GLN NE2 N 100.104 0.2 1 661 92 57 GLN H H 7.702 0.02 1 662 92 57 GLN HA H 3.700 0.02 1 663 92 57 GLN HB2 H 1.985 0.02 2 664 92 57 GLN HB3 H 1.985 0.02 2 665 92 57 GLN HE21 H 7.694 0.02 1 666 92 57 GLN HE22 H 6.498 0.02 1 667 92 57 GLN HG2 H 2.474 0.02 2 668 92 57 GLN HG3 H 2.083 0.02 2 669 92 57 GLN C C 174.607 0.2 1 670 92 57 GLN CA C 57.652 0.2 1 671 92 57 GLN CB C 27.684 0.2 1 672 92 57 GLN CD C 179.488 0.2 1 673 92 57 GLN CG C 33.328 0.2 1 674 92 57 GLN N N 113.581 0.2 1 675 92 57 GLN NE2 N 110.299 0.2 1 676 93 58 GLU H H 6.811 0.02 1 677 93 58 GLU HA H 4.226 0.02 1 678 93 58 GLU HB2 H 2.188 0.02 2 679 93 58 GLU HB3 H 1.744 0.02 2 680 93 58 GLU HG2 H 2.277 0.02 2 681 93 58 GLU HG3 H 2.085 0.02 2 682 93 58 GLU C C 177.076 0.2 1 683 93 58 GLU CA C 55.249 0.2 1 684 93 58 GLU CB C 30.151 0.2 1 685 93 58 GLU CG C 36.032 0.2 1 686 93 58 GLU N N 113.479 0.2 1 687 94 59 MET H H 7.244 0.02 1 688 94 59 MET HA H 4.560 0.02 1 689 94 59 MET HB2 H 2.032 0.02 2 690 94 59 MET HB3 H 1.781 0.02 2 691 94 59 MET HE H 2.038 0.02 1 692 94 59 MET HG2 H 2.754 0.02 2 693 94 59 MET HG3 H 2.321 0.02 2 694 94 59 MET C C 177.239 0.2 1 695 94 59 MET CA C 53.984 0.2 1 696 94 59 MET CB C 32.630 0.2 1 697 94 59 MET CE C 16.870 0.2 1 698 94 59 MET CG C 32.599 0.2 1 699 94 59 MET N N 117.862 0.2 1 700 95 60 GLY H H 8.608 0.02 1 701 95 60 GLY HA2 H 3.838 0.02 2 702 95 60 GLY HA3 H 3.794 0.02 2 703 95 60 GLY C C 173.600 0.2 1 704 95 60 GLY CA C 45.949 0.2 1 705 95 60 GLY N N 107.465 0.2 1 706 96 61 LYS H H 7.893 0.02 1 707 96 61 LYS HA H 4.706 0.02 1 708 96 61 LYS HB2 H 1.792 0.02 2 709 96 61 LYS HB3 H 1.646 0.02 2 710 96 61 LYS HD2 H 1.658 0.02 2 711 96 61 LYS HD3 H 1.658 0.02 2 712 96 61 LYS HE2 H 2.958 0.02 2 713 96 61 LYS HE3 H 2.958 0.02 2 714 96 61 LYS HG2 H 1.420 0.02 2 715 96 61 LYS HG3 H 1.420 0.02 2 716 96 61 LYS C C 175.843 0.2 1 717 96 61 LYS CA C 53.661 0.2 1 718 96 61 LYS CB C 35.699 0.2 1 719 96 61 LYS CD C 29.134 0.2 1 720 96 61 LYS CE C 42.223 0.2 1 721 96 61 LYS CG C 24.549 0.2 1 722 96 61 LYS N N 120.173 0.2 1 723 97 62 SER H H 8.737 0.02 1 724 97 62 SER HA H 4.586 0.02 1 725 97 62 SER HB2 H 3.890 0.02 2 726 97 62 SER HB3 H 3.750 0.02 2 727 97 62 SER C C 174.760 0.2 1 728 97 62 SER CA C 59.323 0.2 1 729 97 62 SER CB C 63.559 0.2 1 730 97 62 SER N N 118.078 0.2 1 731 98 63 VAL H H 7.861 0.02 1 732 98 63 VAL HA H 4.457 0.02 1 733 98 63 VAL HB H 1.724 0.02 1 734 98 63 VAL HG1 H 0.830 0.02 1 735 98 63 VAL HG2 H 0.717 0.02 1 736 98 63 VAL C C 175.221 0.2 1 737 98 63 VAL CA C 60.172 0.2 1 738 98 63 VAL CB C 35.875 0.2 1 739 98 63 VAL CG1 C 21.638 0.2 1 740 98 63 VAL CG2 C 20.753 0.2 1 741 98 63 VAL N N 123.220 0.2 1 742 99 64 SER H H 8.623 0.02 1 743 99 64 SER HA H 4.445 0.02 1 744 99 64 SER HB2 H 4.070 0.02 2 745 99 64 SER HB3 H 3.896 0.02 2 746 99 64 SER C C 175.218 0.2 1 747 99 64 SER CA C 57.938 0.2 1 748 99 64 SER CB C 64.258 0.2 1 749 99 64 SER N N 121.205 0.2 1 750 100 65 ARG H H 8.573 0.02 1 751 100 65 ARG HA H 3.750 0.02 1 752 100 65 ARG HB2 H 1.739 0.02 2 753 100 65 ARG HB3 H 1.739 0.02 2 754 100 65 ARG HD2 H 2.752 0.02 2 755 100 65 ARG HD3 H 2.384 0.02 2 756 100 65 ARG HG2 H 1.436 0.02 2 757 100 65 ARG HG3 H 1.209 0.02 2 758 100 65 ARG C C 178.173 0.2 1 759 100 65 ARG CA C 58.597 0.2 1 760 100 65 ARG CB C 29.864 0.2 1 761 100 65 ARG CD C 42.395 0.2 1 762 100 65 ARG CG C 26.970 0.2 1 763 100 65 ARG N N 123.589 0.2 1 764 101 66 SER H H 8.088 0.02 1 765 101 66 SER HA H 4.222 0.02 1 766 101 66 SER HB2 H 3.858 0.02 2 767 101 66 SER HB3 H 3.825 0.02 2 768 101 66 SER C C 174.584 0.2 1 769 101 66 SER CA C 59.895 0.2 1 770 101 66 SER CB C 63.004 0.2 1 771 101 66 SER N N 111.029 0.2 1 772 102 67 ASN H H 7.771 0.02 1 773 102 67 ASN HA H 4.948 0.02 1 774 102 67 ASN HB2 H 3.106 0.02 2 775 102 67 ASN HB3 H 2.535 0.02 2 776 102 67 ASN HD21 H 7.558 0.02 1 777 102 67 ASN HD22 H 6.920 0.02 1 778 102 67 ASN C C 173.925 0.2 1 779 102 67 ASN CA C 52.332 0.2 1 780 102 67 ASN CB C 40.228 0.2 1 781 102 67 ASN CG C 177.736 0.2 1 782 102 67 ASN N N 119.899 0.2 1 783 102 67 ASN ND2 N 112.859 0.2 1 784 103 68 LEU H H 6.795 0.02 1 785 103 68 LEU HA H 3.922 0.02 1 786 103 68 LEU HB2 H 1.063 0.02 2 787 103 68 LEU HB3 H 0.387 0.02 2 788 103 68 LEU HD1 H 0.262 0.02 1 789 103 68 LEU HD2 H 0.364 0.02 1 790 103 68 LEU HG H 1.378 0.02 1 791 103 68 LEU C C 176.878 0.2 1 792 103 68 LEU CA C 56.222 0.2 1 793 103 68 LEU CB C 43.093 0.2 1 794 103 68 LEU CD1 C 26.034 0.2 1 795 103 68 LEU CD2 C 24.561 0.2 1 796 103 68 LEU CG C 26.333 0.2 1 797 103 68 LEU N N 119.923 0.2 1 798 104 69 ARG H H 9.114 0.02 1 799 104 69 ARG HA H 4.852 0.02 1 800 104 69 ARG HB2 H 1.886 0.02 2 801 104 69 ARG HB3 H 1.761 0.02 2 802 104 69 ARG HD2 H 3.202 0.02 2 803 104 69 ARG HD3 H 3.122 0.02 2 804 104 69 ARG HG2 H 1.786 0.02 2 805 104 69 ARG HG3 H 1.718 0.02 2 806 104 69 ARG C C 175.433 0.2 1 807 104 69 ARG CA C 53.989 0.2 1 808 104 69 ARG CB C 34.816 0.2 1 809 104 69 ARG CD C 43.891 0.2 1 810 104 69 ARG CG C 27.014 0.2 1 811 104 69 ARG N N 123.206 0.2 1 812 105 70 THR H H 8.626 0.02 1 813 105 70 THR HA H 3.730 0.02 1 814 105 70 THR HB H 3.930 0.02 1 815 105 70 THR HG2 H 1.154 0.02 1 816 105 70 THR C C 175.533 0.2 1 817 105 70 THR CA C 65.125 0.2 1 818 105 70 THR CB C 68.180 0.2 1 819 105 70 THR CG2 C 22.253 0.2 1 820 105 70 THR N N 118.363 0.2 1 821 106 71 GLY H H 9.466 0.02 1 822 106 71 GLY HA2 H 4.261 0.02 2 823 106 71 GLY HA3 H 3.288 0.02 2 824 106 71 GLY C C 173.781 0.2 1 825 106 71 GLY CA C 44.855 0.2 1 826 106 71 GLY N N 115.022 0.2 1 827 107 72 ASP H H 8.325 0.02 1 828 107 72 ASP HA H 5.046 0.02 1 829 107 72 ASP HB2 H 2.631 0.02 2 830 107 72 ASP HB3 H 2.445 0.02 2 831 107 72 ASP C C 175.898 0.2 1 832 107 72 ASP CA C 55.436 0.2 1 833 107 72 ASP CB C 40.613 0.2 1 834 107 72 ASP N N 122.799 0.2 1 835 108 73 LEU H H 9.295 0.02 1 836 108 73 LEU HA H 5.098 0.02 1 837 108 73 LEU HB2 H 1.653 0.02 2 838 108 73 LEU HB3 H 1.215 0.02 2 839 108 73 LEU HD1 H 0.525 0.02 1 840 108 73 LEU HD2 H 0.688 0.02 1 841 108 73 LEU HG H 1.621 0.02 1 842 108 73 LEU C C 177.384 0.2 1 843 108 73 LEU CA C 54.060 0.2 1 844 108 73 LEU CB C 42.306 0.2 1 845 108 73 LEU CD1 C 25.162 0.2 1 846 108 73 LEU CD2 C 24.252 0.2 1 847 108 73 LEU CG C 27.201 0.2 1 848 108 73 LEU N N 119.924 0.2 1 849 109 74 VAL H H 8.320 0.02 1 850 109 74 VAL HA H 4.545 0.02 1 851 109 74 VAL HB H 1.489 0.02 1 852 109 74 VAL HG1 H 0.823 0.02 1 853 109 74 VAL HG2 H 0.681 0.02 1 854 109 74 VAL C C 173.147 0.2 1 855 109 74 VAL CA C 59.364 0.2 1 856 109 74 VAL CB C 33.290 0.2 1 857 109 74 VAL CG1 C 24.610 0.2 1 858 109 74 VAL CG2 C 19.067 0.2 1 859 109 74 VAL N N 113.787 0.2 1 860 110 75 LEU H H 8.460 0.02 1 861 110 75 LEU HA H 5.248 0.02 1 862 110 75 LEU HB2 H 1.623 0.02 2 863 110 75 LEU HB3 H 1.381 0.02 2 864 110 75 LEU HD1 H 0.722 0.02 1 865 110 75 LEU HD2 H 0.720 0.02 1 866 110 75 LEU HG H 1.586 0.02 1 867 110 75 LEU C C 175.380 0.2 1 868 110 75 LEU CA C 52.976 0.2 1 869 110 75 LEU CB C 43.416 0.2 1 870 110 75 LEU CD1 C 25.552 0.2 1 871 110 75 LEU CD2 C 25.282 0.2 1 872 110 75 LEU CG C 28.749 0.2 1 873 110 75 LEU N N 123.333 0.2 1 874 111 76 PHE H H 9.069 0.02 1 875 111 76 PHE HA H 5.062 0.02 1 876 111 76 PHE HB2 H 3.084 0.02 2 877 111 76 PHE HB3 H 2.885 0.02 2 878 111 76 PHE HD1 H 7.127 0.02 3 879 111 76 PHE HD2 H 7.127 0.02 3 880 111 76 PHE HE1 H 6.66 0.02 3 881 111 76 PHE HE2 H 6.66 0.02 3 882 111 76 PHE HZ H 5.795 0.02 1 883 111 76 PHE C C 176.028 0.2 1 884 111 76 PHE CA C 55.533 0.2 1 885 111 76 PHE CB C 43.845 0.2 1 886 111 76 PHE CD1 C 132.025 0.2 3 887 111 76 PHE CD2 C 132.025 0.2 3 888 111 76 PHE CE1 C 131.08 0.2 3 889 111 76 PHE CE2 C 131.08 0.2 3 890 111 76 PHE CZ C 129.79 0.2 1 891 111 76 PHE N N 117.061 0.2 1 892 112 77 ARG H H 9.273 0.02 1 893 112 77 ARG HA H 4.684 0.02 1 894 112 77 ARG HB2 H 1.904 0.02 2 895 112 77 ARG HB3 H 1.830 0.02 2 896 112 77 ARG HD2 H 3.282 0.02 2 897 112 77 ARG HD3 H 3.255 0.02 2 898 112 77 ARG HG2 H 1.639 0.02 2 899 112 77 ARG HG3 H 1.547 0.02 2 900 112 77 ARG C C 174.156 0.2 1 901 112 77 ARG CA C 55.894 0.2 1 902 112 77 ARG CB C 29.509 0.2 1 903 112 77 ARG CD C 43.284 0.2 1 904 112 77 ARG CG C 27.611 0.2 1 905 112 77 ARG N N 123.775 0.2 1 906 113 78 ALA H H 7.356 0.02 1 907 113 78 ALA HA H 4.616 0.02 1 908 113 78 ALA HB H 1.330 0.02 1 909 113 78 ALA C C 176.188 0.2 1 910 113 78 ALA CA C 51.144 0.2 1 911 113 78 ALA CB C 21.914 0.2 1 912 113 78 ALA N N 125.062 0.2 1 913 114 79 GLY H H 8.153 0.02 1 914 114 79 GLY HA2 H 4.483 0.02 2 915 114 79 GLY HA3 H 3.942 0.02 2 916 114 79 GLY C C 176.037 0.2 1 917 114 79 GLY CA C 45.172 0.2 1 918 114 79 GLY N N 107.018 0.2 1 919 115 80 SER HA H 4.322 0.02 1 920 115 80 SER HB2 H 4.052 0.02 2 921 115 80 SER HB3 H 4.052 0.02 2 922 115 80 SER CA C 61.303 0.2 1 923 115 80 SER CB C 63.194 0.2 1 924 116 81 THR HA H 4.665 0.02 1 925 116 81 THR HB H 4.633 0.02 1 926 116 81 THR HG2 H 1.347 0.02 1 927 116 81 THR C C 175.817 0.2 1 928 116 81 THR CA C 61.604 0.2 1 929 116 81 THR CB C 70.143 0.2 1 930 116 81 THR CG2 C 21.712 0.2 1 931 117 82 GLY H H 7.733 0.02 1 932 117 82 GLY HA2 H 4.299 0.02 2 933 117 82 GLY HA3 H 3.944 0.02 2 934 117 82 GLY C C 174.207 0.2 1 935 117 82 GLY CA C 45.606 0.2 1 936 117 82 GLY N N 110.113 0.2 1 937 118 83 ARG H H 8.093 0.02 1 938 118 83 ARG HA H 5.299 0.02 1 939 118 83 ARG HB2 H 1.625 0.02 2 940 118 83 ARG HB3 H 1.548 0.02 2 941 118 83 ARG HD2 H 3.263 0.02 2 942 118 83 ARG HD3 H 2.937 0.02 2 943 118 83 ARG HG2 H 1.550 0.02 2 944 118 83 ARG HG3 H 1.507 0.02 2 945 118 83 ARG C C 173.922 0.2 1 946 118 83 ARG CA C 54.534 0.2 1 947 118 83 ARG CB C 33.987 0.2 1 948 118 83 ARG CD C 43.017 0.2 1 949 118 83 ARG CG C 27.355 0.2 1 950 118 83 ARG N N 119.811 0.2 1 951 119 84 HIS H H 9.060 0.02 1 952 119 84 HIS HA H 5.322 0.02 1 953 119 84 HIS HB2 H 3.227 0.02 2 954 119 84 HIS HB3 H 3.150 0.02 2 955 119 84 HIS HD2 H 6.444 0.02 1 956 119 84 HIS HE1 H 8.828 0.02 1 957 119 84 HIS C C 173.116 0.2 1 958 119 84 HIS CA C 56.006 0.2 1 959 119 84 HIS CB C 35.787 0.2 1 960 119 84 HIS CD2 C 118.45 0.2 1 961 119 84 HIS CE1 C 140.30 0.2 1 962 119 84 HIS N N 123.909 0.2 1 963 120 85 VAL H H 7.068 0.02 1 964 120 85 VAL HA H 5.807 0.02 1 965 120 85 VAL HB H 1.972 0.02 1 966 120 85 VAL HG1 H 1.068 0.02 1 967 120 85 VAL HG2 H 1.154 0.02 1 968 120 85 VAL C C 172.250 0.2 1 969 120 85 VAL CA C 58.648 0.2 1 970 120 85 VAL CB C 36.042 0.2 1 971 120 85 VAL CG1 C 17.600 0.2 1 972 120 85 VAL CG2 C 22.253 0.2 1 973 120 85 VAL N N 125.745 0.2 1 974 121 86 GLY H H 9.060 0.02 1 975 121 86 GLY HA2 H 4.906 0.02 2 976 121 86 GLY HA3 H 3.938 0.02 2 977 121 86 GLY C C 171.524 0.2 1 978 121 86 GLY CA C 44.861 0.2 1 979 121 86 GLY N N 111.949 0.2 1 980 122 87 ILE H H 9.532 0.02 1 981 122 87 ILE HA H 5.001 0.02 1 982 122 87 ILE HB H 1.886 0.02 1 983 122 87 ILE HD1 H 0.865 0.02 1 984 122 87 ILE HG12 H 1.889 0.02 2 985 122 87 ILE HG13 H 1.060 0.02 2 986 122 87 ILE HG2 H 1.037 0.02 1 987 122 87 ILE C C 175.825 0.2 1 988 122 87 ILE CA C 60.566 0.2 1 989 122 87 ILE CB C 41.081 0.2 1 990 122 87 ILE CD1 C 14.730 0.2 1 991 122 87 ILE CG1 C 27.708 0.2 1 992 122 87 ILE CG2 C 17.983 0.2 1 993 122 87 ILE N N 117.653 0.2 1 994 123 88 TYR H H 9.982 0.02 1 995 123 88 TYR HA H 4.626 0.02 1 996 123 88 TYR HB2 H 3.139 0.02 2 997 123 88 TYR HB3 H 3.033 0.02 2 998 123 88 TYR HD1 H 6.883 0.02 3 999 123 88 TYR HD2 H 6.883 0.02 3 1000 123 88 TYR C C 176.475 0.2 1 1001 123 88 TYR CA C 60.392 0.2 1 1002 123 88 TYR CB C 39.112 0.2 1 1003 123 88 TYR N N 129.288 0.2 1 1004 124 89 ILE H H 8.329 0.02 1 1005 124 89 ILE HA H 4.640 0.02 1 1006 124 89 ILE HB H 2.052 0.02 1 1007 124 89 ILE HD1 H 0.670 0.02 1 1008 124 89 ILE HG12 H 1.232 0.02 2 1009 124 89 ILE HG13 H 0.552 0.02 2 1010 124 89 ILE HG2 H 0.882 0.02 1 1011 124 89 ILE C C 174.631 0.2 1 1012 124 89 ILE CA C 61.470 0.2 1 1013 124 89 ILE CB C 39.409 0.2 1 1014 124 89 ILE CD1 C 15.185 0.2 1 1015 124 89 ILE CG1 C 27.401 0.2 1 1016 124 89 ILE CG2 C 19.120 0.2 1 1017 124 89 ILE N N 120.646 0.2 1 1018 125 90 GLY H H 5.111 0.02 1 1019 125 90 GLY HA2 H 4.332 0.02 2 1020 125 90 GLY HA3 H 3.486 0.02 2 1021 125 90 GLY CA C 44.132 0.2 1 1022 125 90 GLY N N 106.294 0.2 1 1023 126 91 ASN H H 6.676 0.02 1 1024 126 91 ASN HA H 4.363 0.02 1 1025 126 91 ASN HB2 H 2.978 0.02 2 1026 126 91 ASN HB3 H 2.566 0.02 2 1027 126 91 ASN HD21 H 7.489 0.02 1 1028 126 91 ASN HD22 H 6.867 0.02 1 1029 126 91 ASN C C 174.713 0.2 1 1030 126 91 ASN CA C 54.529 0.2 1 1031 126 91 ASN CB C 37.330 0.2 1 1032 126 91 ASN CG C 178.560 0.2 1 1033 126 91 ASN ND2 N 112.797 0.2 1 1034 127 92 ASN H H 8.254 0.02 1 1035 127 92 ASN HA H 4.615 0.02 1 1036 127 92 ASN HB2 H 3.129 0.02 2 1037 127 92 ASN HB3 H 2.999 0.02 2 1038 127 92 ASN HD21 H 7.609 0.02 1 1039 127 92 ASN HD22 H 6.945 0.02 1 1040 127 92 ASN C C 173.542 0.2 1 1041 127 92 ASN CA C 55.458 0.2 1 1042 127 92 ASN CB C 38.392 0.2 1 1043 127 92 ASN CG C 177.928 0.2 1 1044 127 92 ASN N N 105.931 0.2 1 1045 127 92 ASN ND2 N 114.027 0.2 1 1046 128 93 GLN H H 7.803 0.02 1 1047 128 93 GLN HA H 5.390 0.02 1 1048 128 93 GLN HB2 H 2.058 0.02 2 1049 128 93 GLN HB3 H 1.661 0.02 2 1050 128 93 GLN HE21 H 7.287 0.02 1 1051 128 93 GLN HE22 H 6.653 0.02 1 1052 128 93 GLN HG2 H 2.441 0.02 2 1053 128 93 GLN HG3 H 2.048 0.02 2 1054 128 93 GLN C C 174.143 0.2 1 1055 128 93 GLN CA C 55.225 0.2 1 1056 128 93 GLN CB C 32.585 0.2 1 1057 128 93 GLN CD C 180.155 0.2 1 1058 128 93 GLN CG C 34.437 0.2 1 1059 128 93 GLN N N 118.738 0.2 1 1060 128 93 GLN NE2 N 111.278 0.2 1 1061 129 94 PHE H H 9.009 0.02 1 1062 129 94 PHE HA H 5.414 0.02 1 1063 129 94 PHE HB2 H 2.891 0.02 2 1064 129 94 PHE HB3 H 2.636 0.02 2 1065 129 94 PHE HD1 H 6.480 0.02 3 1066 129 94 PHE HD2 H 6.480 0.02 3 1067 129 94 PHE HE1 H 6.676 0.02 3 1068 129 94 PHE HE2 H 6.676 0.02 3 1069 129 94 PHE HZ H 5.795 0.02 1 1070 129 94 PHE C C 171.357 0.2 1 1071 129 94 PHE CA C 55.580 0.2 1 1072 129 94 PHE CB C 42.809 0.2 1 1073 129 94 PHE CD1 C 131.488 0.2 3 1074 129 94 PHE CD2 C 131.488 0.2 3 1075 129 94 PHE CE1 C 131.08 0.2 3 1076 129 94 PHE CE2 C 131.08 0.2 3 1077 129 94 PHE CZ C 129.79 0.2 1 1078 129 94 PHE N N 116.014 0.2 1 1079 130 95 VAL H H 9.159 0.02 1 1080 130 95 VAL HA H 5.180 0.02 1 1081 130 95 VAL HB H 1.781 0.02 1 1082 130 95 VAL HG1 H 1.015 0.02 1 1083 130 95 VAL HG2 H 0.920 0.02 1 1084 130 95 VAL C C 174.137 0.2 1 1085 130 95 VAL CA C 58.409 0.2 1 1086 130 95 VAL CB C 34.569 0.2 1 1087 130 95 VAL CG1 C 21.566 0.2 1 1088 130 95 VAL CG2 C 22.569 0.2 1 1089 130 95 VAL N N 119.717 0.2 1 1090 131 96 HIS H H 8.951 0.02 1 1091 131 96 HIS HA H 5.303 0.02 1 1092 131 96 HIS HB2 H 3.667 0.02 2 1093 131 96 HIS HB3 H 3.059 0.02 2 1094 131 96 HIS HD2 H 6.434 0.02 1 1095 131 96 HIS HE1 H 7.356 0.02 1 1096 131 96 HIS C C 171.844 0.2 1 1097 131 96 HIS CA C 54.104 0.2 1 1098 131 96 HIS CB C 34.222 0.2 1 1099 131 96 HIS CD2 C 118.507 0.2 1 1100 131 96 HIS CE1 C 135.15 0.2 1 1101 131 96 HIS N N 121.679 0.2 1 1102 132 97 ALA H H 8.133 0.02 1 1103 132 97 ALA HA H 4.078 0.02 1 1104 132 97 ALA HB H 1.086 0.02 1 1105 132 97 ALA C C 173.500 0.2 1 1106 132 97 ALA CA C 50.764 0.2 1 1107 132 97 ALA CB C 18.558 0.2 1 1108 132 97 ALA N N 121.572 0.2 1 1109 133 98 SER H H 7.419 0.02 1 1110 133 98 SER HA H 4.684 0.02 1 1111 133 98 SER HB2 H 3.835 0.02 2 1112 133 98 SER HB3 H 3.497 0.02 2 1113 133 98 SER C C 176.052 0.2 1 1114 133 98 SER CA C 56.936 0.2 1 1115 133 98 SER CB C 65.130 0.2 1 1116 133 98 SER N N 119.332 0.2 1 1117 134 99 THR H H 8.699 0.02 1 1118 134 99 THR HA H 3.127 0.02 1 1119 134 99 THR HB H 3.914 0.02 1 1120 134 99 THR HG2 H 0.857 0.02 1 1121 134 99 THR C C 176.750 0.2 1 1122 134 99 THR CA C 64.357 0.2 1 1123 134 99 THR CB C 68.103 0.2 1 1124 134 99 THR CG2 C 21.654 0.2 1 1125 134 99 THR N N 117.301 0.2 1 1126 135 100 SER H H 7.842 0.02 1 1127 135 100 SER HA H 4.442 0.02 1 1128 135 100 SER HB2 H 3.843 0.02 2 1129 135 100 SER HB3 H 3.773 0.02 2 1130 135 100 SER C C 176.611 0.2 1 1131 135 100 SER CA C 59.821 0.2 1 1132 135 100 SER CB C 63.668 0.2 1 1133 135 100 SER N N 113.785 0.2 1 1134 136 101 SER HA H 4.780 0.02 1 1135 136 101 SER HB2 H 3.967 0.02 2 1136 136 101 SER HB3 H 3.512 0.02 2 1137 136 101 SER C C 173.670 0.2 1 1138 136 101 SER CA C 58.479 0.2 1 1139 136 101 SER CB C 65.176 0.2 1 1140 137 102 GLY H H 8.125 0.02 1 1141 137 102 GLY HA2 H 4.447 0.02 2 1142 137 102 GLY HA3 H 3.996 0.02 2 1143 137 102 GLY C C 176.109 0.2 1 1144 137 102 GLY CA C 45.257 0.2 1 1145 137 102 GLY N N 112.238 0.2 1 1146 138 103 VAL H H 8.104 0.02 1 1147 138 103 VAL HA H 4.470 0.02 1 1148 138 103 VAL HB H 2.381 0.02 1 1149 138 103 VAL HG1 H 0.404 0.02 1 1150 138 103 VAL HG2 H 0.656 0.02 1 1151 138 103 VAL C C 176.435 0.2 1 1152 138 103 VAL CA C 64.730 0.2 1 1153 138 103 VAL CB C 30.118 0.2 1 1154 138 103 VAL CG1 C 20.791 0.2 1 1155 138 103 VAL CG2 C 22.032 0.2 1 1156 138 103 VAL N N 123.587 0.2 1 1157 139 104 ILE H H 8.825 0.02 1 1158 139 104 ILE HA H 5.050 0.02 1 1159 139 104 ILE HB H 1.784 0.02 1 1160 139 104 ILE HD1 H 0.804 0.02 1 1161 139 104 ILE HG12 H 1.140 0.02 2 1162 139 104 ILE HG13 H 0.984 0.02 2 1163 139 104 ILE HG2 H 0.693 0.02 1 1164 139 104 ILE C C 172.909 0.2 1 1165 139 104 ILE CA C 60.701 0.2 1 1166 139 104 ILE CB C 44.583 0.2 1 1167 139 104 ILE CD1 C 14.336 0.2 1 1168 139 104 ILE CG1 C 25.634 0.2 1 1169 139 104 ILE CG2 C 17.449 0.2 1 1170 139 104 ILE N N 126.573 0.2 1 1171 140 105 ILE H H 7.278 0.02 1 1172 140 105 ILE HA H 4.594 0.02 1 1173 140 105 ILE HB H 1.301 0.02 1 1174 140 105 ILE HD1 H 0.205 0.02 1 1175 140 105 ILE HG12 H 0.949 0.02 2 1176 140 105 ILE HG13 H 0.206 0.02 2 1177 140 105 ILE HG2 H 0.570 0.02 1 1178 140 105 ILE C C 176.520 0.2 1 1179 140 105 ILE CA C 60.483 0.2 1 1180 140 105 ILE CB C 39.729 0.2 1 1181 140 105 ILE CD1 C 13.574 0.2 1 1182 140 105 ILE CG1 C 28.464 0.2 1 1183 140 105 ILE CG2 C 17.968 0.2 1 1184 140 105 ILE N N 118.847 0.2 1 1185 141 106 SER H H 8.442 0.02 1 1186 141 106 SER HA H 4.696 0.02 1 1187 141 106 SER HB2 H 3.436 0.02 2 1188 141 106 SER HB3 H 1.643 0.02 2 1189 141 106 SER C C 170.920 0.2 1 1190 141 106 SER CA C 57.212 0.2 1 1191 141 106 SER CB C 65.882 0.2 1 1192 141 106 SER N N 123.319 0.2 1 1193 142 107 SER H H 8.774 0.02 1 1194 142 107 SER HA H 5.282 0.02 1 1195 142 107 SER HB2 H 4.043 0.02 2 1196 142 107 SER HB3 H 4.043 0.02 2 1197 142 107 SER C C 177.283 0.2 1 1198 142 107 SER CA C 55.896 0.2 1 1199 142 107 SER CB C 64.371 0.2 1 1200 142 107 SER N N 114.141 0.2 1 1201 143 108 MET H H 9.512 0.02 1 1202 143 108 MET HA H 4.323 0.02 1 1203 143 108 MET HB2 H 2.216 0.02 2 1204 143 108 MET HB3 H 1.875 0.02 2 1205 143 108 MET HE H 1.658 0.02 1 1206 143 108 MET HG2 H 2.703 0.02 2 1207 143 108 MET HG3 H 2.473 0.02 2 1208 143 108 MET C C 175.961 0.2 1 1209 143 108 MET CA C 57.355 0.2 1 1210 143 108 MET CB C 33.419 0.2 1 1211 143 108 MET CE C 16.748 0.2 1 1212 143 108 MET CG C 33.557 0.2 1 1213 143 108 MET N N 124.962 0.2 1 1214 144 109 ASN H H 8.562 0.02 1 1215 144 109 ASN HA H 4.811 0.02 1 1216 144 109 ASN HB2 H 3.001 0.02 2 1217 144 109 ASN HB3 H 2.649 0.02 2 1218 144 109 ASN HD21 H 7.679 0.02 1 1219 144 109 ASN HD22 H 6.832 0.02 1 1220 144 109 ASN C C 176.685 0.2 1 1221 144 109 ASN CA C 52.976 0.2 1 1222 144 109 ASN CB C 39.006 0.2 1 1223 144 109 ASN CG C 176.685 0.2 1 1224 144 109 ASN N N 113.661 0.2 1 1225 144 109 ASN ND2 N 112.407 0.2 1 1226 145 110 GLU H H 7.638 0.02 1 1227 145 110 GLU HA H 4.602 0.02 1 1228 145 110 GLU HB2 H 2.551 0.02 2 1229 145 110 GLU HB3 H 2.551 0.02 2 1230 145 110 GLU HG2 H 2.714 0.02 2 1231 145 110 GLU HG3 H 2.682 0.02 2 1232 145 110 GLU C C 176.001 0.2 1 1233 145 110 GLU CA C 55.316 0.2 1 1234 145 110 GLU CB C 29.857 0.2 1 1235 145 110 GLU CG C 37.067 0.2 1 1236 145 110 GLU N N 124.062 0.2 1 1237 146 111 PRO HA H 4.129 0.02 1 1238 146 111 PRO HB2 H 2.409 0.02 2 1239 146 111 PRO HB3 H 2.048 0.02 2 1240 146 111 PRO HD2 H 4.142 0.02 2 1241 146 111 PRO HD3 H 3.957 0.02 2 1242 146 111 PRO HG2 H 2.288 0.02 2 1243 146 111 PRO HG3 H 2.116 0.02 2 1244 146 111 PRO C C 177.481 0.2 1 1245 146 111 PRO CA C 66.494 0.2 1 1246 146 111 PRO CB C 32.169 0.2 1 1247 146 111 PRO CD C 50.657 0.2 1 1248 146 111 PRO CG C 27.603 0.2 1 1249 147 112 TYR H H 8.611 0.02 1 1250 147 112 TYR HA H 3.689 0.02 1 1251 147 112 TYR HB2 H 2.955 0.02 2 1252 147 112 TYR HB3 H 2.088 0.02 2 1253 147 112 TYR HD1 H 5.625 0.02 3 1254 147 112 TYR HD2 H 5.625 0.02 3 1255 147 112 TYR HE1 H 5.808 0.02 3 1256 147 112 TYR HE2 H 5.808 0.02 3 1257 147 112 TYR C C 177.121 0.2 1 1258 147 112 TYR CA C 61.534 0.2 1 1259 147 112 TYR CB C 39.371 0.2 1 1260 147 112 TYR CD1 C 132.919 0.2 3 1261 147 112 TYR CD2 C 132.919 0.2 3 1262 147 112 TYR CE1 C 117.376 0.2 3 1263 147 112 TYR CE2 C 117.376 0.2 3 1264 147 112 TYR N N 115.486 0.2 1 1265 148 113 TRP H H 6.695 0.02 1 1266 148 113 TRP HA H 4.489 0.02 1 1267 148 113 TRP HB2 H 3.339 0.02 2 1268 148 113 TRP HB3 H 3.255 0.02 2 1269 148 113 TRP HD1 H 7.538 0.02 1 1270 148 113 TRP HE1 H 10.007 0.02 1 1271 148 113 TRP HE3 H 6.452 0.02 1 1272 148 113 TRP HH2 H 6.617 0.02 1 1273 148 113 TRP HZ2 H 7.470 0.02 1 1274 148 113 TRP HZ3 H 6.267 0.02 1 1275 148 113 TRP C C 178.917 0.2 1 1276 148 113 TRP CA C 57.752 0.2 1 1277 148 113 TRP CB C 30.360 0.2 1 1278 148 113 TRP CD1 C 127.503 0.2 1 1279 148 113 TRP CE3 C 120.983 0.2 1 1280 148 113 TRP CH2 C 124.738 0.2 1 1281 148 113 TRP CZ2 C 114.742 0.2 1 1282 148 113 TRP CZ3 C 121.038 0.2 1 1283 148 113 TRP N N 116.516 0.2 1 1284 148 113 TRP NE1 N 127.783 0.2 1 1285 149 114 LYS H H 8.966 0.02 1 1286 149 114 LYS HA H 4.171 0.02 1 1287 149 114 LYS HB2 H 2.059 0.02 2 1288 149 114 LYS HB3 H 1.814 0.02 2 1289 149 114 LYS HD2 H 1.718 0.02 2 1290 149 114 LYS HD3 H 1.718 0.02 2 1291 149 114 LYS HE2 H 2.997 0.02 2 1292 149 114 LYS HE3 H 2.997 0.02 2 1293 149 114 LYS HG2 H 1.529 0.02 2 1294 149 114 LYS HG3 H 1.469 0.02 2 1295 149 114 LYS C C 180.027 0.2 1 1296 149 114 LYS CA C 60.326 0.2 1 1297 149 114 LYS CB C 33.058 0.2 1 1298 149 114 LYS CD C 29.859 0.2 1 1299 149 114 LYS CE C 42.153 0.2 1 1300 149 114 LYS CG C 24.736 0.2 1 1301 149 114 LYS N N 122.862 0.2 1 1302 150 115 LYS H H 7.827 0.02 1 1303 150 115 LYS HA H 4.220 0.02 1 1304 150 115 LYS HB2 H 1.809 0.02 2 1305 150 115 LYS HB3 H 1.809 0.02 2 1306 150 115 LYS HD2 H 1.645 0.02 2 1307 150 115 LYS HD3 H 1.645 0.02 2 1308 150 115 LYS HE2 H 2.941 0.02 2 1309 150 115 LYS HE3 H 2.941 0.02 2 1310 150 115 LYS HG2 H 1.519 0.02 2 1311 150 115 LYS HG3 H 1.481 0.02 2 1312 150 115 LYS C C 177.435 0.2 1 1313 150 115 LYS CA C 57.928 0.2 1 1314 150 115 LYS CB C 32.957 0.2 1 1315 150 115 LYS CD C 29.039 0.2 1 1316 150 115 LYS CE C 42.096 0.2 1 1317 150 115 LYS CG C 25.066 0.2 1 1318 150 115 LYS N N 114.394 0.2 1 1319 151 116 ARG H H 7.116 0.02 1 1320 151 116 ARG HA H 4.430 0.02 1 1321 151 116 ARG HB2 H 2.341 0.02 2 1322 151 116 ARG HB3 H 1.459 0.02 2 1323 151 116 ARG HD2 H 2.693 0.02 2 1324 151 116 ARG HD3 H 1.860 0.02 2 1325 151 116 ARG HG2 H 1.471 0.02 2 1326 151 116 ARG HG3 H 1.445 0.02 2 1327 151 116 ARG C C 175.647 0.2 1 1328 151 116 ARG CA C 55.999 0.2 1 1329 151 116 ARG CB C 31.192 0.2 1 1330 151 116 ARG CD C 41.924 0.2 1 1331 151 116 ARG CG C 28.639 0.2 1 1332 151 116 ARG N N 115.333 0.2 1 1333 152 117 TYR H H 7.614 0.02 1 1334 152 117 TYR HA H 3.888 0.02 1 1335 152 117 TYR HB2 H 3.201 0.02 2 1336 152 117 TYR HB3 H 2.890 0.02 2 1337 152 117 TYR HD1 H 6.555 0.02 3 1338 152 117 TYR HD2 H 6.555 0.02 3 1339 152 117 TYR HE1 H 6.336 0.02 3 1340 152 117 TYR HE2 H 6.336 0.02 3 1341 152 117 TYR C C 174.083 0.2 1 1342 152 117 TYR CA C 61.567 0.2 1 1343 152 117 TYR CB C 38.041 0.2 1 1344 152 117 TYR CD1 C 132.595 0.2 3 1345 152 117 TYR CD2 C 132.595 0.2 3 1346 152 117 TYR CE1 C 117.671 0.2 3 1347 152 117 TYR CE2 C 117.671 0.2 3 1348 152 117 TYR N N 123.770 0.2 1 1349 153 118 ASN H H 8.441 0.02 1 1350 153 118 ASN HA H 4.813 0.02 1 1351 153 118 ASN HB2 H 2.265 0.02 2 1352 153 118 ASN HB3 H 2.229 0.02 2 1353 153 118 ASN HD21 H 7.580 0.02 1 1354 153 118 ASN HD22 H 6.768 0.02 1 1355 153 118 ASN C C 173.074 0.2 1 1356 153 118 ASN CA C 54.286 0.2 1 1357 153 118 ASN CB C 42.381 0.2 1 1358 153 118 ASN CG C 174.770 0.2 1 1359 153 118 ASN N N 127.193 0.2 1 1360 153 118 ASN ND2 N 111.469 0.2 1 1361 154 119 GLU H H 6.908 0.02 1 1362 154 119 GLU HA H 4.333 0.02 1 1363 154 119 GLU HB2 H 1.984 0.02 2 1364 154 119 GLU HB3 H 1.792 0.02 2 1365 154 119 GLU HG2 H 2.004 0.02 2 1366 154 119 GLU HG3 H 1.832 0.02 2 1367 154 119 GLU C C 170.608 0.2 1 1368 154 119 GLU CA C 55.486 0.2 1 1369 154 119 GLU CB C 31.708 0.2 1 1370 154 119 GLU CG C 35.498 0.2 1 1371 154 119 GLU N N 114.524 0.2 1 1372 155 120 ALA H H 7.516 0.02 1 1373 155 120 ALA HA H 5.483 0.02 1 1374 155 120 ALA HB H 1.334 0.02 1 1375 155 120 ALA C C 177.053 0.2 1 1376 155 120 ALA CA C 50.598 0.2 1 1377 155 120 ALA CB C 24.177 0.2 1 1378 155 120 ALA N N 120.401 0.2 1 1379 156 121 ARG H H 8.885 0.02 1 1380 156 121 ARG HA H 5.094 0.02 1 1381 156 121 ARG HB2 H 1.734 0.02 2 1382 156 121 ARG HB3 H 1.415 0.02 2 1383 156 121 ARG HD2 H 2.985 0.02 2 1384 156 121 ARG HD3 H 2.949 0.02 2 1385 156 121 ARG HG2 H 1.630 0.02 2 1386 156 121 ARG HG3 H 1.251 0.02 2 1387 156 121 ARG C C 174.657 0.2 1 1388 156 121 ARG CA C 51.671 0.2 1 1389 156 121 ARG CB C 32.537 0.2 1 1390 156 121 ARG CD C 41.320 0.2 1 1391 156 121 ARG CG C 25.200 0.2 1 1392 156 121 ARG N N 115.609 0.2 1 1393 157 122 ARG H H 9.393 0.02 1 1394 157 122 ARG HA H 4.794 0.02 1 1395 157 122 ARG HB2 H 1.682 0.02 2 1396 157 122 ARG HB3 H 1.631 0.02 2 1397 157 122 ARG HD2 H 3.292 0.02 2 1398 157 122 ARG HD3 H 2.982 0.02 2 1399 157 122 ARG HE H 9.197 0.02 1 1400 157 122 ARG HG2 H 1.638 0.02 2 1401 157 122 ARG HG3 H 1.446 0.02 2 1402 157 122 ARG C C 176.557 0.2 1 1403 157 122 ARG CA C 55.640 0.2 1 1404 157 122 ARG CB C 30.932 0.2 1 1405 157 122 ARG CD C 43.381 0.2 1 1406 157 122 ARG CG C 25.513 0.2 1 1407 157 122 ARG N N 124.319 0.2 1 1408 157 122 ARG NE N 83.93 0.2 1 1409 158 123 VAL H H 8.747 0.02 1 1410 158 123 VAL HA H 4.416 0.02 1 1411 158 123 VAL HB H 1.948 0.02 1 1412 158 123 VAL HG1 H 0.526 0.02 1 1413 158 123 VAL HG2 H 0.276 0.02 1 1414 158 123 VAL C C 175.042 0.2 1 1415 158 123 VAL CA C 60.995 0.2 1 1416 158 123 VAL CB C 33.008 0.2 1 1417 158 123 VAL CG1 C 21.645 0.2 1 1418 158 123 VAL CG2 C 18.823 0.2 1 1419 158 123 VAL N N 120.552 0.2 1 1420 159 124 LEU H H 7.760 0.02 1 1421 159 124 LEU HA H 4.320 0.02 1 1422 159 124 LEU HB2 H 1.597 0.02 2 1423 159 124 LEU HB3 H 1.443 0.02 2 1424 159 124 LEU HD1 H 0.511 0.02 1 1425 159 124 LEU HD2 H 0.495 0.02 1 1426 159 124 LEU HG H 1.544 0.02 1 1427 159 124 LEU C C 176.437 0.2 1 1428 159 124 LEU CA C 54.649 0.2 1 1429 159 124 LEU CB C 42.475 0.2 1 1430 159 124 LEU CD1 C 25.401 0.2 1 1431 159 124 LEU CD2 C 22.952 0.2 1 1432 159 124 LEU CG C 26.955 0.2 1 1433 159 124 LEU N N 122.510 0.2 1 1434 160 125 SER H H 8.281 0.02 1 1435 160 125 SER HA H 4.456 0.02 1 1436 160 125 SER HB2 H 3.918 0.02 2 1437 160 125 SER HB3 H 3.813 0.02 2 1438 160 125 SER C C 174.495 0.2 1 1439 160 125 SER CA C 57.803 0.2 1 1440 160 125 SER CB C 64.089 0.2 1 1441 160 125 SER N N 117.470 0.2 1 1442 161 126 ARG H H 8.449 0.02 1 1443 161 126 ARG HA H 4.344 0.02 1 1444 161 126 ARG HB2 H 1.906 0.02 2 1445 161 126 ARG HB3 H 1.816 0.02 2 1446 161 126 ARG HD2 H 3.201 0.02 2 1447 161 126 ARG HD3 H 3.201 0.02 2 1448 161 126 ARG HG2 H 1.650 0.02 2 1449 161 126 ARG HG3 H 1.650 0.02 2 1450 161 126 ARG C C 176.576 0.2 1 1451 161 126 ARG CA C 56.841 0.2 1 1452 161 126 ARG CB C 30.664 0.2 1 1453 161 126 ARG CD C 43.287 0.2 1 1454 161 126 ARG CG C 27.124 0.2 1 1455 161 126 ARG N N 122.586 0.2 1 1456 162 127 SER H H 8.333 0.02 1 1457 162 127 SER HA H 4.428 0.02 1 1458 162 127 SER HB2 H 3.869 0.02 2 1459 162 127 SER HB3 H 3.869 0.02 2 1460 162 127 SER C C 174.677 0.2 1 1461 162 127 SER CA C 58.600 0.2 1 1462 162 127 SER CB C 63.556 0.2 1 1463 162 127 SER N N 116.036 0.2 1 1464 163 128 LEU H H 8.191 0.02 1 1465 163 128 LEU HA H 4.346 0.02 1 1466 163 128 LEU HB2 H 1.658 0.02 2 1467 163 128 LEU HB3 H 1.604 0.02 2 1468 163 128 LEU HD1 H 0.946 0.02 1 1469 163 128 LEU HD2 H 0.884 0.02 1 1470 163 128 LEU HG H 1.649 0.02 1 1471 163 128 LEU C C 177.248 0.2 1 1472 163 128 LEU CA C 55.549 0.2 1 1473 163 128 LEU CB C 42.312 0.2 1 1474 163 128 LEU CD1 C 25.360 0.2 1 1475 163 128 LEU CD2 C 23.710 0.2 1 1476 163 128 LEU CG C 27.175 0.2 1 1477 163 128 LEU N N 123.687 0.2 1 1478 164 129 GLU H H 8.242 0.02 1 1479 164 129 GLU HA H 4.220 0.02 1 1480 164 129 GLU HB2 H 1.931 0.02 2 1481 164 129 GLU HB3 H 1.885 0.02 2 1482 164 129 GLU HG2 H 2.230 0.02 2 1483 164 129 GLU HG3 H 2.162 0.02 2 1484 164 129 GLU C C 176.230 0.2 1 1485 164 129 GLU CA C 56.770 0.2 1 1486 164 129 GLU CB C 30.319 0.2 1 1487 164 129 GLU CG C 36.290 0.2 1 1488 164 129 GLU N N 120.677 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list loop_ _Software_label $SPARKY stop_ _Experiment_label '3D simultaneous CN NOESY' _Number_of_spectral_dimensions . loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C 3 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; Assignment w1 w2 w3 Data Height Note ?-?-? 1.864 25.064 -0.105 113367 K63HA-CG-HG3 3.867 25.030 -0.101 267893 K63HG2-CG-HG3 0.817 25.057 -0.101 1049675 K63HB2-CG-HG3 1.621 25.035 -0.101 286785 K63HB3-CG-HG3 1.544 25.045 -0.101 348256 K63HD2-CG-HG3 0.929 24.941 -0.101 325821 ?-?-? 1.300 25.067 -0.101 118036 K63HG3-CG-HG3 -0.102 25.044 -0.100 1635550 K63HD3-CG-HG3 0.616 25.053 -0.100 302842 ?-?-? 5.174 13.429 0.198 143609 I140HA-CD1-HD1 4.592 13.440 0.200 348192 I140H-CD1-HD1 7.276 13.457 0.200 248703 ?-?-? 6.874 13.444 0.200 237683 ?-?-? 6.595 13.441 0.200 366087 I140HD1-CD1-HD1 0.200 13.456 0.201 20792156 I140HG12-CD1-HD1 0.945 13.451 0.201 1891175 I140HB-CD1-HD1 1.297 13.457 0.201 958138 I140HG2-CD1-HD1 0.568 13.451 0.201 1879502 ?-?-? 1.782 13.452 0.201 285661 ?-?-? 0.657 13.457 0.201 1109106 ?-?-? 1.783 28.389 0.201 170236 ?-?-? 0.654 28.477 0.201 194611 ?-?-? 1.922 13.469 0.202 736543 ?-?-? 1.298 28.456 0.202 250569 I140HD1-CG1-HG13 0.200 28.475 0.203 2058079 ?-?-? 8.443 13.530 0.204 104523 ?-?-? 4.593 28.418 0.204 199801 I140HG2-CG1-HG13 0.570 28.464 0.206 389681 I140HG12-CG1-HG13 0.949 28.464 0.206 937487 ?-?-? 9.114 26.065 0.256 146877 ?-?-? 6.675 26.021 0.257 293871 L103HG-CD1-HD1 1.374 26.077 0.258 2585521 L103HB2-CD1-HD1 1.060 26.031 0.258 1075426 L103H-CD1-HD1 6.789 26.089 0.258 618923 ?-?-? 0.822 26.006 0.258 1288042 ?-?-? 6.336 26.072 0.258 203506 L103HD1-CD1-HD1 0.258 26.024 0.259 33816304 ?-?-? 1.657 26.015 0.259 1192336 ?-?-? 3.749 26.042 0.259 569271 ?-?-? 2.403 26.051 0.260 157590 L103HD2-CD1-HD1 0.364 26.034 0.262 2704824 L103HA-CD1-HD1 3.922 26.034 0.262 304691 ?-?-? 2.737 26.020 0.262 348286 V158H-CG2-HG2 8.747 18.685 0.273 661752 ?-?-? 1.597 18.690 0.273 793747 ?-?-? 0.902 18.671 0.273 322332 ?-?-? 7.750 18.693 0.273 656922 V158HG1-CG2-HG2 0.524 18.685 0.274 3526336 V158HG2-CG2-HG2 0.273 18.681 0.274 28449200 V158HA-CG2-HG2 4.411 18.690 0.274 449798 ?-?-? 0.709 18.692 0.274 1300389 ?-?-? 1.438 18.704 0.275 251387 ?-?-? 7.339 18.662 0.275 140887 ?-?-? 1.543 18.823 0.275 533582 V158HB-CG2-HG2 1.948 18.823 0.276 1336093 ?-?-? 6.940 18.674 0.276 343221 L103HB2-CD2-HD2 1.058 24.447 0.360 584936 ?-?-? 3.753 24.434 0.360 433752 L103HD2-CD2-HD2 0.360 24.431 0.361 58531324 L103HA-CD2-HD2 3.923 24.433 0.361 1598118 ?-?-? 0.821 24.445 0.361 2970993 ?-?-? 0.712 24.334 0.361 883865 ?-?-? 9.114 24.417 0.361 614845 M143HE-L103CD2-HD2 1.660 24.443 0.362 577804 ?-?-? 2.626 24.437 0.362 535857 ?-?-? 2.442 24.434 0.362 535482 ?-?-? 6.791 24.425 0.362 529407 ?-?-? 5.485 24.450 0.362 172662 ?-?-? 1.335 24.424 0.363 4466456 V98HB-L103CD2-HD2 1.720 24.433 0.363 556235 L103HD1-CD2-HD2 0.262 24.561 0.364 58531324 L103HG-CD2-HD2 1.378 24.561 0.364 3237975 ?-?-? 6.333 24.413 0.364 211294 R104H-L103CB-HB3 9.112 43.042 0.383 264853 L103HA-CB-HB3 3.924 43.063 0.384 461346 L103H-CB-HB3 6.791 43.043 0.384 510564 L103HB3-CB-HB3 0.379 43.052 0.385 2864390 L103HB2-CB-HB3 1.061 43.052 0.385 2061148 ?-?-? 1.377 43.036 0.385 426330 ?-?-? 6.681 42.999 0.385 145112 L103HD1-CB-HB3 0.262 43.093 0.387 879248 ?-?-? 1.738 26.378 0.392 306691 ?-?-? 3.893 26.404 0.393 431473 L84HB3-CD1-HD1 1.378 26.435 0.394 727926 L84HA-CD1-HD1 4.696 26.383 0.394 195471 ?-?-? 0.836 26.383 0.394 1746478 ?-?-? 7.338 26.366 0.394 438182 L84HG-CD1-HD1 1.519 26.427 0.395 958836 L84HB2-CD1-HD1 1.652 26.346 0.395 865725 ?-?-? 3.193 26.398 0.395 282218 ?-?-? 3.030 26.448 0.396 357395 ?-?-? 0.706 26.461 0.396 874919 L84HD1-CD1-HD1 0.398 26.453 0.398 35136636 L84HD2-CD1-HD1 0.587 26.453 0.398 2537788 L84H-CD1-HD1 8.878 26.453 0.398 124799 ?-?-? 8.120 20.755 0.399 411870 ?-?-? 6.593 20.752 0.400 779560 ?-?-? 7.909 20.808 0.400 217828 V138HG2-CG1-HG1 0.654 20.760 0.401 2430814 V138HG1-CG1-HG1 0.400 20.747 0.401 22456116 ?-?-? 1.044 20.725 0.401 399216 ?-?-? 0.906 20.711 0.401 823769 ?-?-? 2.379 20.741 0.401 1086851 ?-?-? 3.477 20.726 0.401 628233 ?-?-? 3.056 20.725 0.401 387814 ?-?-? 3.655 20.700 0.401 348356 ?-?-? 6.875 20.737 0.401 1454510 ?-?-? 9.114 20.782 0.401 260072 ?-?-? 8.826 20.769 0.401 450430 ?-?-? 4.083 20.770 0.402 520941 ?-?-? 4.468 20.743 0.402 627134 ?-?-? 1.263 20.675 0.402 254083 ?-?-? 1.011 22.935 0.488 435999 ?-?-? 3.052 22.981 0.489 296091 ?-?-? 6.709 22.975 0.490 253742 ?-?-? 0.906 22.900 0.491 1376603 ?-?-? 7.031 22.952 0.491 462109 L159HA-CD2-HD2 4.314 22.960 0.492 205799 ?-?-? 7.751 22.945 0.492 378980 ?-?-? 6.945 22.902 0.493 702896 ?-?-? 0.723 22.954 0.494 1295442 ?-?-? 7.337 22.968 0.494 569927 L159HD2-CD2-HD2 0.495 22.952 0.495 46760820 L159HG-CD2-HD2 1.544 22.952 0.495 1887161 L159HB2-CD2-HD2 1.597 22.952 0.495 1345114 L159HB3-CD2-HD2 1.443 22.952 0.495 1267554 ?-?-? 3.531 22.973 0.495 332903 ?-?-? 8.283 22.889 0.495 190621 ?-?-? 3.289 25.441 0.510 316186 ?-?-? 6.721 25.305 0.510 195261 L159HD1-CD1-HD1 0.511 25.401 0.511 73092976 L159HG-CD1-HD1 1.544 25.401 0.511 2352136 L159HB2-CD1-HD1 1.597 25.401 0.511 3665793 L159HB3-CD1-HD1 1.443 25.401 0.511 1388960 L159HA-CD1-HD1 4.320 25.401 0.511 489803 ?-?-? 1.036 25.337 0.512 1633192 ?-?-? 4.275 25.436 0.512 730220 L159H-CD1-HD1 7.746 25.309 0.513 502573 ?-?-? 6.899 20.237 0.513 173238 ?-?-? 0.798 25.306 0.513 2444306 ?-?-? 1.986 25.227 0.514 482400 L108HD1-CD1-HD1 0.515 25.263 0.516 78062008 ?-?-? 7.347 20.186 0.516 198770 T75HB-CG2-HG2 3.701 20.074 0.517 820911 ?-?-? 0.848 20.103 0.517 1754034 ?-?-? 1.837 20.038 0.517 349510 ?-?-? 2.162 20.042 0.517 596008 ?-?-? 2.752 19.999 0.517 259158 ?-?-? 8.182 20.225 0.517 188796 ?-?-? 4.248 20.017 0.517 145795 T75HA-CG2-HG2 3.333 20.077 0.518 817904 ?-?-? 1.039 20.050 0.518 559702 ?-?-? 6.720 20.101 0.518 207561 ?-?-? 6.938 25.317 0.518 549143 ?-?-? 2.278 19.976 0.518 223409 ?-?-? 4.258 20.505 0.519 110123 T75HG2-CG2-HG2 0.520 20.116 0.520 15991610 L108HB3-CD1-HD1 1.186 25.132 0.520 1596071 T75H-CG2-HG2 7.571 20.116 0.520 217824 ?-?-? 2.580 20.083 0.520 296459 ?-?-? 0.281 25.213 0.520 1192824 L108HD2-CD1-HD1 0.681 25.133 0.521 3484433 ?-?-? 7.325 25.324 0.521 258540 ?-?-? 1.619 21.494 0.524 854544 ?-?-? 1.946 21.498 0.524 2335830 ?-?-? 8.743 21.526 0.524 302202 ?-?-? 8.608 21.522 0.524 221532 L108HG-CD1-HD1 1.621 25.162 0.525 3486519 L108HB2-CD1-HD1 1.663 25.162 0.525 1589944 L108HA-CD1-HD1 5.098 25.162 0.525 348241 L108H-CD1-HD1 9.295 25.162 0.525 204367 L108HA-CD1-HD1 5.098 25.162 0.525 348241 ?-?-? 1.772 21.459 0.525 764954 ?-?-? 3.816 21.494 0.525 864197 ?-?-? 4.414 21.515 0.525 1640880 ?-?-? 7.758 21.513 0.525 194369 ?-?-? 8.326 25.198 0.525 211117 V158HG2-CG1-HG1 0.276 21.645 0.526 2705684 V158HG1-CG1-HG1 0.526 21.645 0.526 44229532 ?-?-? 7.885 21.519 0.526 209591 ?-?-? 1.422 21.466 0.527 363353 I66HG12-CD1-HD1 2.103 15.842 0.547 416332 ?-?-? 3.115 15.699 0.548 276760 ?-?-? 8.754 15.692 0.548 133980 I124HG12-CG1-HG13 1.232 27.327 0.549 1227474 I66HG13-CD1-HD1 1.665 15.663 0.549 581452 I66HB-CD1-HD1 2.005 15.678 0.549 683093 I66HG2-CD1-HD1 0.884 15.667 0.549 1155487 ?-?-? 4.008 15.721 0.549 157824 ?-?-? 4.893 15.714 0.549 414646 ?-?-? 7.026 15.781 0.549 211290 ?-?-? 5.406 27.337 0.549 217311 ?-?-? 4.640 27.281 0.549 163127 I66HD1-CD1-HD1 0.550 15.668 0.550 13143550 ?-?-? 1.306 15.623 0.550 256243 ?-?-? 3.784 15.699 0.550 702827 ?-?-? 6.888 15.699 0.550 609646 ?-?-? 6.778 15.705 0.550 332550 ?-?-? 7.520 15.706 0.550 152145 ?-?-? 2.045 27.274 0.550 449316 ?-?-? 8.331 27.313 0.550 287703 I66HA-CD1-HD1 4.763 15.728 0.551 321549 I124HG2-CG1-HG13 0.882 27.401 0.552 536073 I124HD1-CG1-HG13 0.670 27.401 0.552 1127448 I124HG13-CG1-HG13 0.552 27.401 0.552 1549622 ?-?-? 5.184 17.845 0.565 237086 ?-?-? 6.646 17.866 0.565 308831 ?-?-? 2.047 17.891 0.566 902600 ?-?-? 1.663 17.895 0.566 927725 ?-?-? 5.391 17.861 0.566 307084 I140HG2-CG2-HG2 0.567 17.890 0.567 34760792 I140HB-CG2-HG2 1.296 17.890 0.567 2014318 I140HD1-CG2-HG2 0.200 17.888 0.567 3188722 I140HA-CG2-HG2 4.593 17.889 0.567 938121 I140HG12-CG2-HG2 0.940 17.890 0.567 980290 ?-?-? 8.437 17.883 0.567 779496 I140H-CG2-HG2 7.279 17.882 0.568 553788 ?-?-? 9.002 17.869 0.568 428297 ?-?-? 2.443 17.853 0.569 238216 L84HD1-CD2-HD2 0.395 23.623 0.584 3441252 L84HD2-CD2-HD2 0.584 23.601 0.584 59112976 L84HG-CD2-HD2 1.520 23.583 0.584 1856616 L84HB2-CD2-HD2 1.644 23.573 0.584 925909 L84HB3-CD2-HD2 1.384 23.585 0.584 1136756 L84HA-CD2-HD2 4.693 23.588 0.584 1284750 ?-?-? 2.028 23.594 0.584 1489788 ?-?-? 2.321 23.581 0.584 617620 ?-?-? 3.325 23.575 0.584 602207 ?-?-? 3.863 23.587 0.584 672650 ?-?-? 0.276 23.606 0.585 898624 ?-?-? 1.780 23.580 0.585 516325 ?-?-? 8.886 23.594 0.585 192170 ?-?-? 2.750 23.586 0.589 197375 K63HD2-CD-HD3 0.931 28.774 0.615 1662577 K63HD3-CD-HD3 0.617 28.711 0.617 3568552 K63HB3-CD-HD3 1.542 28.711 0.617 390661 K63HB2-CD-HD3 1.623 28.711 0.617 227811 K63HG3-CD-HD3 -0.097 28.711 0.617 251027 K63HG2-CD-HD3 0.822 28.711 0.617 475207 K63HE3-CD-HD3 1.513 28.711 0.617 384033 K63HE2-CD-HD3 1.868 28.813 0.617 190829 ?-?-? 3.873 28.850 0.618 161746 ?-?-? 3.056 21.930 0.651 292459 ?-?-? 3.785 21.881 0.651 181316 ?-?-? 9.107 21.845 0.652 150810 V138H-CG2-HG2 8.112 21.935 0.653 1153212 ?-?-? 1.286 21.936 0.653 481947 ?-?-? 1.083 21.892 0.653 948689 ?-?-? 3.651 21.909 0.653 329197 ?-?-? 4.084 21.943 0.653 536631 ?-?-? 8.819 21.900 0.653 220114 V138HA-CG2-HG2 4.462 21.921 0.654 731901 ?-?-? 0.893 21.896 0.654 1499217 ?-?-? 6.885 21.969 0.654 530633 ?-?-? 7.520 21.972 0.654 489648 ?-?-? 2.312 22.032 0.655 915087 V138HG1-CG2-HG2 0.404 22.032 0.656 1804526 V138HG2-CG2-HG2 0.656 22.032 0.656 16644889 V138HB-CG2-HG2 2.381 22.032 0.656 901936 ?-?-? 1.004 15.185 0.664 892658 ?-?-? 2.986 15.089 0.664 459841 I124H-CD1-HD1 8.335 15.010 0.665 295795 ?-?-? 1.779 15.059 0.665 640748 ?-?-? 2.443 15.067 0.665 155165 I124HD1-CD1-HD1 0.666 15.048 0.666 35480116 I124HG12-CD1-HD1 1.234 15.048 0.666 1982938 I124HB-CD1-HD1 2.046 15.061 0.666 1957797 I124HG2-CD1-HD1 0.885 15.047 0.666 2967400 I124HA-CD1-HD1 4.627 15.022 0.666 410184 ?-?-? 0.199 15.052 0.666 1675888 ?-?-? 1.924 15.044 0.666 666815 ?-?-? 1.659 15.066 0.666 572945 ?-?-? 5.403 15.001 0.666 323600 ?-?-? 9.158 15.061 0.668 143189 I124HG13-CD1-HD1 0.552 15.185 0.670 2957065 ?-?-? 8.999 14.991 0.670 138272 ?-?-? 3.043 19.037 0.676 193658 V109HA-CG2-HG2 4.548 19.006 0.677 361815 ?-?-? 6.659 18.979 0.677 739999 ?-?-? 5.009 18.961 0.677 248215 ?-?-? 3.142 18.957 0.677 137065 V109HG2-CG2-HG2 0.679 18.961 0.678 29915682 ?-?-? 2.894 19.007 0.678 390978 ?-?-? 5.091 18.919 0.678 365815 ?-?-? 6.484 19.067 0.678 333407 ?-?-? 9.056 18.989 0.678 521609 ?-?-? 9.980 18.971 0.678 280632 ?-?-? 5.416 18.960 0.678 149478 V109HG1-CG2-HG2 0.822 18.967 0.679 3117045 V109HB-CG2-HG2 1.486 18.991 0.679 1523661 V109H-CG2-HG2 8.320 18.997 0.679 1334473 ?-?-? 1.644 19.019 0.679 366481 ?-?-? 2.636 18.999 0.680 385222 ?-?-? 5.794 18.994 0.680 591096 ?-?-? 0.383 24.256 0.683 780859 ?-?-? 5.023 24.115 0.683 560794 L108HA-CD2-HD2 5.094 24.141 0.685 1292539 ?-?-? 6.596 17.596 0.685 206363 ?-?-? 1.897 24.252 0.685 471461 ?-?-? 7.730 24.257 0.685 489354 ?-?-? 8.322 24.173 0.685 444484 ?-?-? 6.936 24.120 0.686 716465 I139HD1-CG2-HG2 0.813 17.449 0.687 2704662 ?-?-? 6.442 17.524 0.687 150423 ?-?-? 0.277 24.188 0.687 794057 ?-?-? 9.298 24.301 0.687 349781 L108HD1-CD2-HD2 0.525 24.252 0.688 3934198 L108HD2-CD2-HD2 0.688 24.252 0.688 48259948 L108HG-CD2-HD2 1.621 24.252 0.688 2622411 L108HB2-CD2-HD2 1.663 24.252 0.688 1159406 L108HB3-CD2-HD2 1.183 24.298 0.688 2067424 I139HG13-CG2-HG2 0.987 17.494 0.689 941530 ?-?-? 3.504 17.445 0.689 945740 I139HG2-CG2-HG2 0.691 17.487 0.690 32506396 I139HB-CG2-HG2 1.782 17.454 0.690 1579854 I139HA-CG2-HG2 5.057 17.457 0.690 950018 I139H-CG2-HG2 8.821 17.450 0.690 540721 I139HG12-CG2-HG2 1.142 17.493 0.690 671165 ?-?-? 3.831 17.454 0.690 228912 ?-?-? 7.279 17.433 0.690 442160 ?-?-? 1.053 24.366 0.690 1560874 ?-?-? 3.967 17.459 0.691 609754 ?-?-? 4.463 17.345 0.692 248584 ?-?-? 8.116 17.363 0.692 130366 ?-?-? 4.784 17.442 0.693 313784 ?-?-? 7.407 17.467 0.693 212162 ?-?-? 4.590 20.646 0.711 323212 ?-?-? 3.919 20.684 0.712 338886 V98H-CG2-HG2 7.861 20.680 0.713 1372160 ?-?-? 0.362 20.694 0.713 1002612 ?-?-? 8.618 20.720 0.713 364080 ?-?-? 1.337 20.659 0.714 2136494 ?-?-? 5.091 20.676 0.714 552744 L82HA-CD2-HD2 4.589 25.313 0.715 546352 ?-?-? 1.653 20.753 0.715 2138320 ?-?-? 9.390 20.666 0.715 719470 ?-?-? 2.978 25.455 0.715 577214 ?-?-? 1.162 25.344 0.716 2953772 ?-?-? 1.045 25.357 0.716 2910073 V98HG1-CG2-HG2 0.830 20.753 0.717 2897109 V98HG2-CG2-HG2 0.717 20.753 0.717 82816968 V98HB-CG2-HG2 1.724 20.753 0.717 2727194 V98HA-CG2-HG2 4.457 20.753 0.717 1132217 L110HA-CD1-HD1 5.254 25.434 0.717 1120240 ?-?-? 9.183 20.665 0.717 407740 ?-?-? 4.787 20.654 0.717 478524 L110HD1-CD1-HD1 0.718 25.299 0.718 204993584 L82HG-CD2-HD2 1.419 25.234 0.718 3783478 L110HB2-CD1-HD1 1.622 25.552 0.718 5963483 L110HB3-CD1-HD1 1.382 25.552 0.718 3561039 ?-?-? 1.975 25.373 0.718 4824622 ?-?-? 1.807 25.440 0.718 1157379 ?-?-? 9.061 25.373 0.718 703586 ?-?-? 0.271 25.223 0.719 1507629 ?-?-? 3.701 25.454 0.719 968857 ?-?-? 6.930 25.284 0.719 457191 L110HG-CD2-HD2 1.589 25.338 0.720 6756287 ?-?-? 4.322 25.395 0.721 348768 L82HD1-CD2-HD2 0.906 25.234 0.722 5924651 L110H-CD1-HD1 8.460 25.552 0.722 687352 ?-?-? 7.337 25.208 0.722 695547 ?-?-? 5.806 25.430 0.725 492549 Q92HG3-L110CD1-HD2 2.092 25.650 0.727 755683 Q92HG2-L110CD2-HD2 2.468 25.418 0.728 316245 ?-?-? 1.030 29.524 0.769 179999 ?-?-? 0.523 29.527 0.770 151933 ?-?-? 6.711 29.516 0.770 122103 I44HG12-CG1-HG13 2.004 29.538 0.771 634536 ?-?-? 3.351 29.619 0.771 181039 ?-?-? 7.776 29.534 0.771 194456 ?-?-? 7.326 29.631 0.771 125830 I44HG2-CG1-HG13 0.826 29.587 0.772 1279466 I44HD1-CG1-HG13 0.784 29.587 0.772 2011737 ?-?-? 1.841 29.470 0.772 287808 I44HB-CD1-HD1 1.844 14.679 0.776 1327681 I44HG12-CD1-HD1 2.013 14.679 0.777 1725470 I44H-CD1-HD1 7.772 14.672 0.777 575592 I44HA-CD1-HD1 3.352 14.679 0.777 658057 ?-?-? 3.311 14.679 0.777 720344 I44HD1-CD1-HD1 0.782 14.679 0.778 31479940 ?-?-? 0.517 14.697 0.778 679666 ?-?-? 4.261 14.648 0.778 421369 ?-?-? 7.318 14.679 0.778 449619 ?-?-? 3.654 14.647 0.779 490706 ?-?-? 6.712 14.672 0.779 450682 ?-?-? 1.023 14.679 0.780 2935095 ?-?-? 9.461 14.752 0.780 246795 ?-?-? 4.634 14.581 0.783 173500 ?-?-? 8.094 21.318 0.783 406101 ?-?-? 8.431 21.293 0.784 341997 V40HG2-CG1-HG1 1.030 21.262 0.785 3958257 ?-?-? 0.507 21.264 0.785 1975650 ?-?-? 1.994 21.236 0.785 2032651 ?-?-? 3.673 21.228 0.785 1123477 ?-?-? 4.260 21.225 0.785 539572 ?-?-? 6.712 21.282 0.785 523745 ?-?-? 1.151 21.245 0.786 1744056 ?-?-? 3.285 21.217 0.787 340742 ?-?-? 7.323 21.288 0.787 618416 V40HG1-CG1-HG1 0.791 21.384 0.791 36558432 ?-?-? 3.964 14.289 0.803 380390 I139HD1-CD1-HD1 0.804 14.336 0.804 35413404 I139HG12-CD1-HD1 1.140 14.336 0.804 1751958 I139HG13-CD1-HD1 0.984 14.336 0.804 2456453 I139HB-CD1-HD1 1.784 14.336 0.804 1068966 I139HG2-CD1-HD1 0.693 14.336 0.804 2806441 I139HA-CD1-HD1 5.057 14.300 0.804 297398 ?-?-? 3.504 14.280 0.805 796794 ?-?-? 7.272 14.336 0.805 396766 I139H-CD1-HD1 8.818 14.312 0.806 200177 ?-?-? 4.782 14.300 0.806 353483 ?-?-? 3.839 14.256 0.807 287615 ?-?-? 6.559 24.443 0.814 289287 ?-?-? 6.669 24.464 0.815 206352 K63HA-CG-HG2 3.876 25.124 0.816 162408 K63HG3-CG-HG2 -0.101 25.058 0.816 1051909 ?-?-? 3.129 24.385 0.816 412305 ?-?-? 5.477 24.451 0.816 313139 V109HG2-CG1-HG1 0.684 24.610 0.817 4355283 ?-?-? 7.852 21.577 0.817 507332 ?-?-? 0.357 24.443 0.818 1586848 ?-?-? 8.321 24.450 0.818 441043 V109HG1-CG1-HG1 0.820 24.436 0.819 37346424 ?-?-? 1.332 24.497 0.819 1461780 ?-?-? 1.491 24.491 0.819 1959162 ?-?-? 1.646 24.589 0.819 1294656 ?-?-? 3.039 24.459 0.819 611660 ?-?-? 4.543 24.458 0.819 1188930 ?-?-? 6.333 24.466 0.819 727975 ?-?-? 0.263 24.465 0.820 1199482 ?-?-? 8.458 24.466 0.820 443321 I44H-CG2-HG2 7.774 18.534 0.821 379781 ?-?-? 8.630 18.585 0.821 220245 K63HG2-CG-HG2 0.822 25.035 0.822 24556968 K63HB3-CG-HG2 1.542 25.035 0.822 964694 K63HB2-CG-HG2 1.623 25.035 0.822 880910 K63HD3-CG-HG2 0.617 25.035 0.822 469961 ?-?-? 8.616 21.544 0.822 839851 ?-?-? 6.796 21.411 0.822 306485 I44HB-CG2-HG2 1.847 18.518 0.824 1845904 I44HA-CG2-HG2 3.353 18.499 0.824 984980 ?-?-? 0.527 18.479 0.824 615118 ?-?-? 1.717 21.556 0.824 2622160 ?-?-? 1.006 18.537 0.825 2872635 ?-?-? 1.337 21.600 0.825 1420595 ?-?-? 2.536 21.540 0.825 537200 ?-?-? 4.448 21.536 0.825 1282779 ?-?-? 0.523 21.909 0.825 1221168 I44HG2-CG2-HG2 0.826 18.702 0.826 29653062 I44HD1-CG2-HG2 0.784 18.702 0.826 12836196 I44HG12-CG2-HG2 2.007 18.551 0.826 643098 ?-?-? 0.380 21.791 0.826 2384744 ?-?-? 7.337 21.907 0.828 717141 ?-?-? 3.656 18.545 0.828 181256 ?-?-? 3.368 22.006 0.829 626978 V98HG2-CG1-HG1 0.717 21.638 0.830 2291266 V98HG1-CG1-HG1 0.830 21.638 0.830 135788848 ?-?-? 2.284 21.949 0.830 1150710 ?-?-? 6.935 21.870 0.830 697899 ?-?-? 3.110 22.008 0.830 599623 ?-?-? 3.911 21.501 0.832 1653122 V72HG2-CG1-HG1 1.209 21.871 0.833 2610750 ?-?-? 7.670 21.940 0.839 323806 T134H-CG2-HG2 8.689 21.654 0.851 367967 T134HG2-CG2-HG2 0.857 21.654 0.857 48423708 T134HB-CG2-HG2 3.914 21.654 0.857 1253217 T134HA-CG2-HG2 3.127 21.654 0.857 663465 I122HA-CD1-HD1 5.003 14.703 0.861 262467 ?-?-? 7.341 14.679 0.861 303742 ?-?-? 6.811 14.730 0.862 260055 ?-?-? 7.704 14.647 0.862 166886 ?-?-? 0.519 14.749 0.863 1432721 ?-?-? 1.199 14.703 0.863 1136012 ?-?-? 3.701 14.685 0.863 442349 ?-?-? 6.921 14.730 0.863 939566 I122H-CD1-HD1 9.527 14.654 0.864 216664 ?-?-? 3.367 14.678 0.864 902198 I122HD1-CD1-HD1 0.865 14.730 0.865 22332882 I122HB-CD1-HD1 1.886 14.730 0.865 2195000 I122HG2-CD1-HD1 1.037 14.730 0.865 4043792 I122HG13-CD1-HD1 1.060 14.730 0.865 3051402 ?-?-? 1.823 18.941 0.878 724385 ?-?-? 5.409 19.077 0.879 257924 I124HB-CG2-HG2 2.043 19.047 0.880 1729128 I124HA-CG2-HG2 4.634 19.048 0.880 1312902 I124H-CG2-HG2 8.330 19.047 0.881 415980 ?-?-? 6.800 16.125 0.881 386039 ?-?-? 9.160 19.077 0.881 323966 I124HG2-CG2-HG2 0.882 19.120 0.882 39093844 I124HD1-CG2-HG2 0.670 19.120 0.882 2041281 I124HG12-CG2-HG2 1.232 19.120 0.882 961244 I124HG13-CG2-HG2 0.552 19.120 0.882 910867 L163HA-CD2-HD2 4.339 23.665 0.882 2138569 ?-?-? 7.026 16.143 0.882 248841 I66H-CG2-HG2 9.058 16.151 0.883 703520 ?-?-? 6.890 16.076 0.883 873497 ?-?-? 8.149 16.135 0.883 150577 I66HG2-CG2-HG2 0.886 16.144 0.884 22515586 L163HD2-CD2-HD2 0.884 23.710 0.884 191536192 L163HB2-CD2-HD2 1.658 23.710 0.884 3717864 L163HB3-CD2-HD2 1.604 23.710 0.884 2615706 I66HD1-CG2-HG2 0.552 16.079 0.884 1470326 ?-?-? 0.652 16.111 0.884 1047802 ?-?-? 1.290 16.143 0.884 1616440 ?-?-? 7.519 16.132 0.884 492429 ?-?-? 1.083 16.125 0.885 1170027 ?-?-? 3.092 16.161 0.885 419805 I66HG13-CG2-HG2 1.668 16.177 0.886 593775 ?-?-? 3.778 16.140 0.886 374705 I66HB-CG2-HG2 1.998 16.262 0.887 1139215 I66HA-CG2-HG2 4.767 16.145 0.887 397065 I66HG12-CG2-HG2 2.105 16.262 0.887 323223 ?-?-? 4.145 16.172 0.887 226627 ?-?-? 2.294 16.230 0.888 263621 L82HB2-CD1-HD1 1.627 24.768 0.899 1533387 ?-?-? 3.043 24.641 0.901 310571 ?-?-? 8.751 24.677 0.901 930166 ?-?-? 4.320 24.922 0.902 481697 L82HG-CD1-HD1 1.408 24.649 0.903 3262547 ?-?-? 0.505 24.718 0.903 2023551 L82HA-CD1-HD1 4.614 24.651 0.904 1548384 ?-?-? 7.335 24.639 0.904 487648 L82H-CD1-HD1 7.654 24.643 0.905 263353 ?-?-? 0.274 24.674 0.905 486359 L82HD1-CD1-HD1 0.906 24.768 0.906 150927904 L82HD2-CD1-HD1 0.722 24.768 0.906 5037146 ?-?-? 1.946 24.663 0.907 714718 ?-?-? 0.396 22.534 0.915 819742 V130HB-CG2-HG2 1.786 22.533 0.916 1840582 ?-?-? 1.892 22.599 0.916 582088 V130HA-CG2-HG2 5.180 22.566 0.917 848312 ?-?-? 0.201 22.493 0.917 982028 ?-?-? 3.076 22.527 0.917 368769 ?-?-? 6.593 22.579 0.917 367194 V130H-CG2-HG2 9.156 22.462 0.918 406453 ?-?-? 4.601 22.524 0.918 264567 ?-?-? 6.877 22.599 0.918 1675118 ?-?-? 8.947 22.493 0.918 856083 V130HG1-CG2-HG2 1.027 22.569 0.920 3115063 V130HG2-CG2-HG2 0.920 22.569 0.920 62235052 ?-?-? 3.864 28.828 0.922 118134 K63HG3-CD-HD2 -0.106 28.749 0.927 203380 K63HB3-CD-HD2 1.544 28.711 0.930 478030 K63HB2-CD-HD2 1.625 28.711 0.930 378359 K63HE3-CD-HD2 1.513 28.711 0.930 459826 K63HD3-CD-HD2 0.612 28.732 0.931 1767046 K63HE2-CD-HD2 1.862 28.711 0.931 264923 ?-?-? 1.621 23.292 0.932 529404 ?-?-? 1.543 23.403 0.933 453285 V54HG1-CG2-HG2 1.292 23.374 0.934 2811922 ?-?-? 7.518 23.376 0.934 933817 V54HB-CG2-HG2 2.301 23.405 0.935 1627213 V54HA-CG2-HG2 3.809 23.404 0.935 1853538 V54H-CG2-HG2 8.175 23.401 0.935 1417736 ?-?-? 4.106 23.417 0.935 1119688 ?-?-? -0.103 23.434 0.935 474197 K63HD2-CD-HD2 0.938 28.711 0.938 4972472 K63HG2-CD-HD2 0.822 28.711 0.938 521679 V54HG2-CG2-HG2 0.939 23.456 0.939 37316120 L163HA-CD1-HD1 4.341 25.329 0.942 429069 ?-?-? 8.234 25.399 0.943 153774 L163HD1-CD1-HD1 0.946 25.360 0.946 145320096 L163HB2-CD1-HD1 1.658 25.360 0.946 3316961 L163HB3-CD1-HD1 1.604 25.360 0.946 2146836 ?-?-? 6.713 20.920 0.948 590145 ?-?-? 7.057 20.869 0.948 356383 ?-?-? 1.651 21.072 0.948 797120 I140HG2-CG1-HG12 0.570 28.464 0.949 1016510 I140HG12-CG1-HG12 0.949 28.464 0.949 2447940 ?-?-? 2.105 21.292 0.949 3167900 ?-?-? 1.294 28.511 0.949 314655 ?-?-? 4.594 28.529 0.950 144478 ?-?-? 8.532 20.814 0.950 443744 V38HG1-CG1-HG1 0.951 21.155 0.951 165985472 I140HG13-CG1-HG12 0.201 28.463 0.953 1545084 V38HA-CG2-HG2 4.113 20.937 0.954 1914650 ?-?-? 4.112 21.292 0.954 1914650 V38HG2-CG2-HG2 0.961 20.647 0.959 199933808 ?-?-? 3.054 20.751 0.960 287302 V38HB-CG2-HG2 2.105 20.634 0.961 4176706 ?-?-? 2.899 20.566 0.961 432730 V38H-CG2-HG2 8.366 20.687 0.963 985826 I139HG2-CG1-HG13 0.693 25.634 0.984 754598 I139HD1-CG1-HG13 0.804 25.634 0.984 285730 I139HG13-CG1-HG13 0.984 25.634 0.984 1732723 I139HG12-CG1-HG13 1.140 25.634 0.984 414955 I139HB-CG1-HG13 1.787 25.508 0.984 167766 ?-?-? 5.176 21.459 1.011 418632 ?-?-? 8.954 21.457 1.012 332824 ?-?-? 6.804 21.566 1.012 645035 ?-?-? 0.683 21.363 1.013 683596 ?-?-?