data_16833 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Minimal Constraint Solution NMR Structure of Translationally-controlled tumor protein (TCTP) from C.elegans, Northeast Structural Genomics Consortium Target Target WR73 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Rossi Paolo . . 3 Cort John R. . 4 Cooper Bonnie . . 5 Maglaqui Melissa . . 6 Janjua Haleema . . 7 Xiao Rong . . 8 Acton Thomas B. . 9 Everett John K. . 10 Montelione Gaetano T. . stop_ _BMRB_accession_number 16833 _BMRB_flat_file_name bmr16833.str _Entry_type new _Submission_date 2010-04-02 _Accession_date 2010-04-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Minimal Constraint NMR Structure' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 6 stop_ loop_ _Data_type _Data_type_count '13C chemical shifts' 602 '1H chemical shifts' 484 '15N chemical shifts' 189 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-29 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Minimal Constraint Solution NMR Structure of Translationally-controlled tumor protein (TCTP) from C.elegans, Northeast Structural Genomics Consortium Target Target WR73' _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 Aramini James M. . 2 Rossi Paolo . . 3 Cort John R. . 4 Cooper Bonnie . . 5 Maglaqui Melissa . . 6 Janjua Haleema . . 7 Xiao Rong . . 8 Acton Thomas B. . 9 Everett John K. . 10 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _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 . loop_ _Keyword TCTP 'tumor protein' 'Solution NMR Structure' 'Minimal Constraints' NESG stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name WR73 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WR73 $WR73 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function TCTP stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WR73 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WR73 _Molecular_mass 20813.826 _Mol_thiol_state 'all free' loop_ _Biological_function 'translationally-controlled tumor protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 183 _Mol_residue_sequence ; MLIYKDIFTDDELSSDSFPM KLVDDLVYEFKGKHVVRKEG EIVLAGSNPSAEEGAEDDGS DEHVERGIDIVLNHKLVEMN CYEDASMFKAYIKKFMKNVI DHMEKNNRDKADVDAFKKKI QGWVVSLLAKDRFKNLAFFI GERAAEGAENGQVAIIEYRD VDGTEVPTLMLVKEAIIEEK CLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 ILE 4 TYR 5 LYS 6 ASP 7 ILE 8 PHE 9 THR 10 ASP 11 ASP 12 GLU 13 LEU 14 SER 15 SER 16 ASP 17 SER 18 PHE 19 PRO 20 MET 21 LYS 22 LEU 23 VAL 24 ASP 25 ASP 26 LEU 27 VAL 28 TYR 29 GLU 30 PHE 31 LYS 32 GLY 33 LYS 34 HIS 35 VAL 36 VAL 37 ARG 38 LYS 39 GLU 40 GLY 41 GLU 42 ILE 43 VAL 44 LEU 45 ALA 46 GLY 47 SER 48 ASN 49 PRO 50 SER 51 ALA 52 GLU 53 GLU 54 GLY 55 ALA 56 GLU 57 ASP 58 ASP 59 GLY 60 SER 61 ASP 62 GLU 63 HIS 64 VAL 65 GLU 66 ARG 67 GLY 68 ILE 69 ASP 70 ILE 71 VAL 72 LEU 73 ASN 74 HIS 75 LYS 76 LEU 77 VAL 78 GLU 79 MET 80 ASN 81 CYS 82 TYR 83 GLU 84 ASP 85 ALA 86 SER 87 MET 88 PHE 89 LYS 90 ALA 91 TYR 92 ILE 93 LYS 94 LYS 95 PHE 96 MET 97 LYS 98 ASN 99 VAL 100 ILE 101 ASP 102 HIS 103 MET 104 GLU 105 LYS 106 ASN 107 ASN 108 ARG 109 ASP 110 LYS 111 ALA 112 ASP 113 VAL 114 ASP 115 ALA 116 PHE 117 LYS 118 LYS 119 LYS 120 ILE 121 GLN 122 GLY 123 TRP 124 VAL 125 VAL 126 SER 127 LEU 128 LEU 129 ALA 130 LYS 131 ASP 132 ARG 133 PHE 134 LYS 135 ASN 136 LEU 137 ALA 138 PHE 139 PHE 140 ILE 141 GLY 142 GLU 143 ARG 144 ALA 145 ALA 146 GLU 147 GLY 148 ALA 149 GLU 150 ASN 151 GLY 152 GLN 153 VAL 154 ALA 155 ILE 156 ILE 157 GLU 158 TYR 159 ARG 160 ASP 161 VAL 162 ASP 163 GLY 164 THR 165 GLU 166 VAL 167 PRO 168 THR 169 LEU 170 MET 171 LEU 172 VAL 173 LYS 174 GLU 175 ALA 176 ILE 177 ILE 178 GLU 179 GLU 180 LYS 181 CYS 182 LEU 183 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2011-03-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KWB "Minimal Constraint Solution Nmr Structure Of Translationally Controlled Tumor Protein (Tctp) From C.Elegans, Northeast S Genomi" 100.00 189 100.00 100.00 4.40e-101 REF NP_492767 "TCTP (translationally-controlled tumor protein) homolog family member (tct-1) [Caenorhabditis elegans]" 98.91 181 100.00 100.00 4.40e-100 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $WR73 'Caenorhabditis elegans' 6239 Eukaryota Metazoa Caenorhabditis elegans tct-1 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 $WR73 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.82 mM [U-13C; U-15N; U-2H; ILVFY-1H] WR73, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WR73 0.82 mM '[U-13C; U-15N; U-2H; ILVFY-1H]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.85 mM [U-5%-13C; U-100%-15N] WR73, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WR73 0.85 mM '[U-5% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . 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_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version plus loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle constraints' stop_ _Details . save_ save_PdbStat _Saveframe_category software _Name PdbStat _Version 5.1 loop_ _Vendor _Address _Electronic_address 'Tejero and Montelione' . . stop_ loop_ _Task 'PDB coordinate analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '5-mm TXI cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details '5-mm HCN coldprobe' 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-15N_TROSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY-HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_15N-15N-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-15N-1H NOESY' _Sample_label $sample_1 save_ save_3D_13C-13C-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-13C-1H NOESY' _Sample_label $sample_1 save_ save_3D_15N-13C-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-13C-1H NOESY' _Sample_label $sample_1 save_ save_3D_13C-15N-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N-1H NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_high_resolution_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC high resolution' _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 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 'LACS correction applied to CO,CA,CB shifts' loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-15N TROSY-HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' 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 WR73 _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 C C 171.001 0.2 1 2 1 1 MET CA C 55.378 0.2 1 3 1 1 MET CB C 33.129 0.2 1 4 2 2 LEU H H 8.934 0.02 1 5 2 2 LEU HD1 H 0.691 0.02 1 6 2 2 LEU HD2 H 0.566 0.02 1 7 2 2 LEU C C 175.082 0.2 1 8 2 2 LEU CA C 54.050 0.2 1 9 2 2 LEU CB C 43.889 0.2 1 10 2 2 LEU CD1 C 24.918 0.2 1 11 2 2 LEU CD2 C 23.821 0.2 1 12 2 2 LEU N N 127.907 0.2 1 13 3 3 ILE H H 8.743 0.02 1 14 3 3 ILE HD1 H 0.767 0.02 1 15 3 3 ILE C C 173.646 0.2 1 16 3 3 ILE CA C 58.826 0.2 1 17 3 3 ILE CB C 40.147 0.2 1 18 3 3 ILE CD1 C 12.774 0.2 1 19 3 3 ILE N N 120.129 0.2 1 20 4 4 TYR H H 7.813 0.02 1 21 4 4 TYR HB2 H 2.408 0.02 2 22 4 4 TYR HB3 H 1.967 0.02 2 23 4 4 TYR HD1 H 6.373 0.02 3 24 4 4 TYR HD2 H 6.373 0.02 3 25 4 4 TYR HE1 H 6.360 0.02 3 26 4 4 TYR HE2 H 6.360 0.02 3 27 4 4 TYR C C 174.617 0.2 1 28 4 4 TYR CA C 58.144 0.2 1 29 4 4 TYR CB C 38.229 0.2 1 30 4 4 TYR N N 123.586 0.2 1 31 5 5 LYS H H 9.055 0.02 1 32 5 5 LYS C C 175.783 0.2 1 33 5 5 LYS CA C 53.963 0.2 1 34 5 5 LYS CB C 35.228 0.2 1 35 5 5 LYS N N 123.129 0.2 1 36 6 6 ASP H H 8.875 0.02 1 37 6 6 ASP C C 179.455 0.2 1 38 6 6 ASP CA C 54.774 0.2 1 39 6 6 ASP CB C 45.368 0.2 1 40 6 6 ASP N N 122.665 0.2 1 41 7 7 ILE H H 7.586 0.02 1 42 7 7 ILE HD1 H -0.220 0.02 1 43 7 7 ILE C C 175.866 0.2 1 44 7 7 ILE CA C 64.622 0.2 1 45 7 7 ILE CB C 37.774 0.2 1 46 7 7 ILE CD1 C 13.280 0.2 1 47 7 7 ILE N N 121.349 0.2 1 48 8 8 PHE H H 9.136 0.02 1 49 8 8 PHE HB2 H 3.345 0.02 2 50 8 8 PHE HB3 H 3.145 0.02 2 51 8 8 PHE HD1 H 7.635 0.02 3 52 8 8 PHE HD2 H 7.635 0.02 3 53 8 8 PHE HE1 H 7.128 0.02 3 54 8 8 PHE HE2 H 7.128 0.02 3 55 8 8 PHE HZ H 6.650 0.02 1 56 8 8 PHE C C 178.748 0.2 1 57 8 8 PHE CA C 60.141 0.2 1 58 8 8 PHE CB C 39.817 0.2 1 59 8 8 PHE N N 121.058 0.2 1 60 9 9 THR H H 8.814 0.02 1 61 9 9 THR C C 175.745 0.2 1 62 9 9 THR CA C 61.687 0.2 1 63 9 9 THR CB C 71.490 0.2 1 64 9 9 THR N N 108.727 0.2 1 65 10 10 ASP H H 8.217 0.02 1 66 10 10 ASP C C 175.329 0.2 1 67 10 10 ASP CA C 56.824 0.2 1 68 10 10 ASP CB C 41.204 0.2 1 69 10 10 ASP N N 117.327 0.2 1 70 11 11 ASP H H 7.919 0.02 1 71 11 11 ASP C C 177.059 0.2 1 72 11 11 ASP CA C 55.819 0.2 1 73 11 11 ASP CB C 42.275 0.2 1 74 11 11 ASP N N 116.832 0.2 1 75 12 12 GLU H H 8.943 0.02 1 76 12 12 GLU C C 175.399 0.2 1 77 12 12 GLU CA C 56.453 0.2 1 78 12 12 GLU CB C 29.940 0.2 1 79 12 12 GLU N N 119.646 0.2 1 80 13 13 LEU H H 8.386 0.02 1 81 13 13 LEU HD1 H 0.986 0.02 1 82 13 13 LEU HD2 H 0.830 0.02 1 83 13 13 LEU C C 173.666 0.2 1 84 13 13 LEU CA C 55.544 0.2 1 85 13 13 LEU CB C 45.352 0.2 1 86 13 13 LEU CD1 C 26.727 0.2 1 87 13 13 LEU CD2 C 22.741 0.2 1 88 13 13 LEU N N 122.398 0.2 1 89 14 14 SER H H 6.868 0.02 1 90 14 14 SER C C 174.205 0.2 1 91 14 14 SER CA C 54.983 0.2 1 92 14 14 SER CB C 63.850 0.2 1 93 14 14 SER N N 99.617 0.2 1 94 15 15 SER H H 8.577 0.02 1 95 15 15 SER C C 173.573 0.2 1 96 15 15 SER CA C 58.440 0.2 1 97 15 15 SER CB C 66.302 0.2 1 98 15 15 SER N N 110.704 0.2 1 99 16 16 ASP H H 8.982 0.02 1 100 16 16 ASP C C 177.152 0.2 1 101 16 16 ASP CA C 54.354 0.2 1 102 16 16 ASP CB C 40.187 0.2 1 103 16 16 ASP N N 116.182 0.2 1 104 17 17 SER H H 7.277 0.02 1 105 17 17 SER C C 172.376 0.2 1 106 17 17 SER CA C 59.832 0.2 1 107 17 17 SER CB C 62.596 0.2 1 108 17 17 SER N N 113.136 0.2 1 109 18 18 PHE H H 7.022 0.02 1 110 18 18 PHE HB2 H 3.701 0.02 2 111 18 18 PHE HB3 H 2.726 0.02 2 112 18 18 PHE HD1 H 7.433 0.02 3 113 18 18 PHE HD2 H 7.433 0.02 3 114 18 18 PHE HE1 H 7.320 0.02 3 115 18 18 PHE HE2 H 7.320 0.02 3 116 18 18 PHE HZ H 6.980 0.02 1 117 18 18 PHE CA C 54.451 0.2 1 118 18 18 PHE CB C 39.973 0.2 1 119 18 18 PHE N N 120.398 0.2 1 120 19 19 PRO C C 176.067 0.2 1 121 19 19 PRO CA C 64.146 0.2 1 122 19 19 PRO CB C 31.963 0.2 1 123 20 20 MET H H 8.232 0.02 1 124 20 20 MET C C 175.543 0.2 1 125 20 20 MET CA C 54.466 0.2 1 126 20 20 MET CB C 35.606 0.2 1 127 20 20 MET N N 122.496 0.2 1 128 21 21 LYS H H 8.524 0.02 1 129 21 21 LYS C C 173.791 0.2 1 130 21 21 LYS CA C 55.676 0.2 1 131 21 21 LYS CB C 35.751 0.2 1 132 21 21 LYS N N 123.157 0.2 1 133 22 22 LEU H H 8.625 0.02 1 134 22 22 LEU HD1 H 0.060 0.02 1 135 22 22 LEU HD2 H 0.758 0.02 1 136 22 22 LEU C C 176.426 0.2 1 137 22 22 LEU CA C 54.353 0.2 1 138 22 22 LEU CB C 41.744 0.2 1 139 22 22 LEU CD1 C 21.811 0.2 1 140 22 22 LEU CD2 C 25.978 0.2 1 141 22 22 LEU N N 125.696 0.2 1 142 23 23 VAL H H 9.386 0.02 1 143 23 23 VAL HG1 H 0.803 0.02 1 144 23 23 VAL HG2 H 0.890 0.02 1 145 23 23 VAL C C 176.661 0.2 1 146 23 23 VAL CA C 62.695 0.2 1 147 23 23 VAL CB C 33.118 0.2 1 148 23 23 VAL CG1 C 20.698 0.2 1 149 23 23 VAL CG2 C 20.567 0.2 1 150 23 23 VAL N N 129.709 0.2 1 151 24 24 ASP H H 9.445 0.02 1 152 24 24 ASP C C 174.394 0.2 1 153 24 24 ASP CA C 55.804 0.2 1 154 24 24 ASP CB C 39.582 0.2 1 155 24 24 ASP N N 129.511 0.2 1 156 25 25 ASP H H 8.839 0.02 1 157 25 25 ASP C C 175.343 0.2 1 158 25 25 ASP CA C 55.793 0.2 1 159 25 25 ASP CB C 40.750 0.2 1 160 25 25 ASP N N 114.601 0.2 1 161 26 26 LEU H H 7.978 0.02 1 162 26 26 LEU HD1 H 1.004 0.02 1 163 26 26 LEU HD2 H 0.597 0.02 1 164 26 26 LEU C C 175.701 0.2 1 165 26 26 LEU CA C 56.982 0.2 1 166 26 26 LEU CB C 46.183 0.2 1 167 26 26 LEU CD1 C 23.647 0.2 1 168 26 26 LEU CD2 C 26.102 0.2 1 169 26 26 LEU N N 116.354 0.2 1 170 27 27 VAL H H 7.627 0.02 1 171 27 27 VAL HG1 H 0.664 0.02 1 172 27 27 VAL HG2 H -0.177 0.02 1 173 27 27 VAL C C 176.064 0.2 1 174 27 27 VAL CA C 60.403 0.2 1 175 27 27 VAL CB C 36.404 0.2 1 176 27 27 VAL CG1 C 21.189 0.2 1 177 27 27 VAL CG2 C 19.215 0.2 1 178 27 27 VAL N N 119.003 0.2 1 179 28 28 TYR H H 9.407 0.02 1 180 28 28 TYR HB2 H 2.597 0.02 2 181 28 28 TYR HB3 H 2.305 0.02 2 182 28 28 TYR HD1 H 6.724 0.02 3 183 28 28 TYR HD2 H 6.724 0.02 3 184 28 28 TYR HE1 H 6.750 0.02 3 185 28 28 TYR HE2 H 6.750 0.02 3 186 28 28 TYR C C 175.075 0.2 1 187 28 28 TYR CA C 57.408 0.2 1 188 28 28 TYR CB C 41.877 0.2 1 189 28 28 TYR N N 126.016 0.2 1 190 29 29 GLU H H 8.932 0.02 1 191 29 29 GLU C C 176.834 0.2 1 192 29 29 GLU CA C 54.503 0.2 1 193 29 29 GLU CB C 31.395 0.2 1 194 29 29 GLU N N 119.694 0.2 1 195 30 30 PHE H H 9.530 0.02 1 196 30 30 PHE HB2 H 2.712 0.02 2 197 30 30 PHE HB3 H 2.666 0.02 2 198 30 30 PHE HD1 H 7.154 0.02 3 199 30 30 PHE HD2 H 7.154 0.02 3 200 30 30 PHE C C 176.861 0.2 1 201 30 30 PHE CA C 55.501 0.2 1 202 30 30 PHE CB C 42.342 0.2 1 203 30 30 PHE N N 120.869 0.2 1 204 31 31 LYS H H 8.591 0.02 1 205 31 31 LYS C C 175.500 0.2 1 206 31 31 LYS CA C 57.238 0.2 1 207 31 31 LYS CB C 32.310 0.2 1 208 31 31 LYS N N 123.300 0.2 1 209 32 32 GLY H H 8.544 0.02 1 210 32 32 GLY C C 172.387 0.2 1 211 32 32 GLY CA C 44.002 0.2 1 212 32 32 GLY N N 114.109 0.2 1 213 33 33 LYS H H 8.852 0.02 1 214 33 33 LYS C C 176.022 0.2 1 215 33 33 LYS CA C 55.329 0.2 1 216 33 33 LYS CB C 35.946 0.2 1 217 33 33 LYS N N 116.885 0.2 1 218 34 34 HIS H H 8.800 0.02 1 219 34 34 HIS C C 176.052 0.2 1 220 34 34 HIS CA C 57.535 0.2 1 221 34 34 HIS CB C 29.585 0.2 1 222 34 34 HIS N N 122.130 0.2 1 223 35 35 VAL H H 9.129 0.02 1 224 35 35 VAL HG1 H 0.916 0.02 1 225 35 35 VAL HG2 H 0.694 0.02 1 226 35 35 VAL C C 174.896 0.2 1 227 35 35 VAL CA C 60.119 0.2 1 228 35 35 VAL CB C 35.820 0.2 1 229 35 35 VAL CG1 C 21.927 0.2 1 230 35 35 VAL CG2 C 18.310 0.2 1 231 35 35 VAL N N 119.363 0.2 1 232 36 36 VAL H H 8.405 0.02 1 233 36 36 VAL HG1 H 0.895 0.02 1 234 36 36 VAL HG2 H 0.863 0.02 1 235 36 36 VAL C C 175.591 0.2 1 236 36 36 VAL CA C 61.444 0.2 1 237 36 36 VAL CB C 33.674 0.2 1 238 36 36 VAL CG1 C 21.109 0.2 1 239 36 36 VAL CG2 C 21.209 0.2 1 240 36 36 VAL N N 121.122 0.2 1 241 37 37 ARG H H 8.938 0.02 1 242 37 37 ARG C C 175.268 0.2 1 243 37 37 ARG CA C 55.118 0.2 1 244 37 37 ARG CB C 32.324 0.2 1 245 37 37 ARG N N 124.952 0.2 1 246 38 38 LYS H H 8.703 0.02 1 247 38 38 LYS C C 176.493 0.2 1 248 38 38 LYS CA C 55.825 0.2 1 249 38 38 LYS CB C 33.580 0.2 1 250 38 38 LYS N N 123.710 0.2 1 251 39 39 GLU H H 8.923 0.02 1 252 39 39 GLU C C 177.044 0.2 1 253 39 39 GLU CA C 57.130 0.2 1 254 39 39 GLU CB C 28.784 0.2 1 255 39 39 GLU N N 124.366 0.2 1 256 40 40 GLY H H 8.669 0.02 1 257 40 40 GLY C C 174.078 0.2 1 258 40 40 GLY CA C 45.374 0.2 1 259 40 40 GLY N N 108.072 0.2 1 260 41 41 GLU H H 7.979 0.02 1 261 41 41 GLU C C 176.185 0.2 1 262 41 41 GLU CA C 55.829 0.2 1 263 41 41 GLU CB C 30.758 0.2 1 264 41 41 GLU N N 120.257 0.2 1 265 42 42 ILE H H 8.430 0.02 1 266 42 42 ILE HD1 H 0.823 0.02 1 267 42 42 ILE C C 176.467 0.2 1 268 42 42 ILE CA C 61.560 0.2 1 269 42 42 ILE CB C 37.800 0.2 1 270 42 42 ILE CD1 C 12.462 0.2 1 271 42 42 ILE N N 123.006 0.2 1 272 43 43 VAL H H 8.483 0.02 1 273 43 43 VAL C C 176.043 0.2 1 274 43 43 VAL CA C 61.845 0.2 1 275 43 43 VAL CB C 33.053 0.2 1 276 43 43 VAL N N 125.904 0.2 1 277 44 44 LEU H H 8.433 0.02 1 278 44 44 LEU HD1 H 0.923 0.02 1 279 44 44 LEU HD2 H 0.860 0.02 1 280 44 44 LEU C C 177.357 0.2 1 281 44 44 LEU CA C 55.055 0.2 1 282 44 44 LEU CB C 41.838 0.2 1 283 44 44 LEU CD1 C 24.862 0.2 1 284 44 44 LEU CD2 C 23.365 0.2 1 285 44 44 LEU N N 126.327 0.2 1 286 45 45 ALA H H 8.374 0.02 1 287 45 45 ALA C C 178.448 0.2 1 288 45 45 ALA CA C 52.917 0.2 1 289 45 45 ALA CB C 18.932 0.2 1 290 45 45 ALA N N 125.259 0.2 1 291 46 46 GLY H H 8.486 0.02 1 292 46 46 GLY C C 174.435 0.2 1 293 46 46 GLY CA C 45.296 0.2 1 294 46 46 GLY N N 108.543 0.2 1 295 47 47 SER H H 8.157 0.02 1 296 47 47 SER C C 174.106 0.2 1 297 47 47 SER CA C 58.527 0.2 1 298 47 47 SER CB C 63.913 0.2 1 299 47 47 SER N N 115.110 0.2 1 300 48 48 ASN H H 8.527 0.02 1 301 48 48 ASN HD21 H 7.680 0.02 1 302 48 48 ASN HD22 H 6.971 0.02 1 303 48 48 ASN CA C 51.610 0.2 1 304 48 48 ASN CB C 38.827 0.2 1 305 48 48 ASN N N 120.809 0.2 1 306 48 48 ASN ND2 N 113.3 0.2 1 307 49 49 PRO C C 177.476 0.2 1 308 49 49 PRO CA C 64.016 0.2 1 309 49 49 PRO CB C 31.706 0.2 1 310 50 50 SER H H 8.350 0.02 1 311 50 50 SER C C 174.750 0.2 1 312 50 50 SER CA C 58.616 0.2 1 313 50 50 SER CB C 63.652 0.2 1 314 50 50 SER N N 115.259 0.2 1 315 51 51 ALA H H 8.230 0.02 1 316 51 51 ALA C C 178.098 0.2 1 317 51 51 ALA CA C 52.949 0.2 1 318 51 51 ALA CB C 18.952 0.2 1 319 51 51 ALA N N 125.474 0.2 1 320 52 52 GLU H H 8.305 0.02 1 321 52 52 GLU C C 177.015 0.2 1 322 52 52 GLU CA C 56.804 0.2 1 323 52 52 GLU CB C 29.777 0.2 1 324 52 52 GLU N N 119.496 0.2 1 325 53 53 GLU H H 8.387 0.02 1 326 53 53 GLU C C 177.442 0.2 1 327 53 53 GLU CA C 57.122 0.2 1 328 53 53 GLU CB C 29.678 0.2 1 329 53 53 GLU N N 121.785 0.2 1 330 54 54 GLY H H 8.509 0.02 1 331 54 54 GLY C C 174.234 0.2 1 332 54 54 GLY CA C 45.430 0.2 1 333 54 54 GLY N N 110.481 0.2 1 334 55 55 ALA H H 8.096 0.02 1 335 55 55 ALA C C 178.138 0.2 1 336 55 55 ALA CA C 52.590 0.2 1 337 55 55 ALA CB C 19.251 0.2 1 338 55 55 ALA N N 123.528 0.2 1 339 56 56 GLU H H 8.521 0.02 1 340 56 56 GLU C C 176.614 0.2 1 341 56 56 GLU CA C 56.841 0.2 1 342 56 56 GLU CB C 29.751 0.2 1 343 56 56 GLU N N 119.956 0.2 1 344 57 57 ASP H H 8.372 0.02 1 345 57 57 ASP C C 176.338 0.2 1 346 57 57 ASP CA C 54.412 0.2 1 347 57 57 ASP CB C 41.245 0.2 1 348 57 57 ASP N N 121.312 0.2 1 349 58 58 ASP H H 8.350 0.02 1 350 58 58 ASP C C 177.476 0.2 1 351 58 58 ASP CA C 54.557 0.2 1 352 58 58 ASP CB C 40.929 0.2 1 353 58 58 ASP N N 121.667 0.2 1 354 59 59 GLY H H 8.547 0.02 1 355 59 59 GLY C C 175.058 0.2 1 356 59 59 GLY CA C 45.778 0.2 1 357 59 59 GLY N N 109.535 0.2 1 358 60 60 SER H H 8.256 0.02 1 359 60 60 SER C C 174.980 0.2 1 360 60 60 SER CA C 58.943 0.2 1 361 60 60 SER CB C 63.838 0.2 1 362 60 60 SER N N 115.839 0.2 1 363 61 61 ASP H H 8.475 0.02 1 364 61 61 ASP C C 176.488 0.2 1 365 61 61 ASP CA C 54.485 0.2 1 366 61 61 ASP CB C 40.959 0.2 1 367 61 61 ASP N N 122.350 0.2 1 368 62 62 GLU H H 8.289 0.02 1 369 62 62 GLU C C 176.655 0.2 1 370 62 62 GLU CA C 57.217 0.2 1 371 62 62 GLU CB C 29.750 0.2 1 372 62 62 GLU N N 120.704 0.2 1 373 63 63 HIS H H 8.681 0.02 1 374 63 63 HIS C C 174.508 0.2 1 375 63 63 HIS CA C 55.916 0.2 1 376 63 63 HIS CB C 28.565 0.2 1 377 63 63 HIS N N 119.110 0.2 1 378 64 64 VAL H H 7.947 0.02 1 379 64 64 VAL HG1 H 0.849 0.02 1 380 64 64 VAL HG2 H 0.858 0.02 1 381 64 64 VAL C C 175.589 0.2 1 382 64 64 VAL CA C 61.611 0.2 1 383 64 64 VAL CB C 33.624 0.2 1 384 64 64 VAL CG1 C 21.368 0.2 1 385 64 64 VAL CG2 C 20.401 0.2 1 386 64 64 VAL N N 120.230 0.2 1 387 65 65 GLU H H 8.806 0.02 1 388 65 65 GLU C C 175.119 0.2 1 389 65 65 GLU CA C 55.684 0.2 1 390 65 65 GLU CB C 31.618 0.2 1 391 65 65 GLU N N 125.052 0.2 1 392 66 66 ARG H H 8.546 0.02 1 393 66 66 ARG C C 176.177 0.2 1 394 66 66 ARG CA C 54.813 0.2 1 395 66 66 ARG CB C 32.101 0.2 1 396 66 66 ARG N N 121.876 0.2 1 397 67 67 GLY H H 8.398 0.02 1 398 67 67 GLY C C 171.526 0.2 1 399 67 67 GLY CA C 45.171 0.2 1 400 67 67 GLY N N 109.416 0.2 1 401 68 68 ILE H H 8.892 0.02 1 402 68 68 ILE HD1 H 0.684 0.02 1 403 68 68 ILE C C 176.444 0.2 1 404 68 68 ILE CA C 59.895 0.2 1 405 68 68 ILE CB C 38.362 0.2 1 406 68 68 ILE CD1 C 13.089 0.2 1 407 68 68 ILE N N 121.549 0.2 1 408 69 69 ASP H H 9.372 0.02 1 409 69 69 ASP C C 179.121 0.2 1 410 69 69 ASP CA C 58.526 0.2 1 411 69 69 ASP CB C 38.219 0.2 1 412 69 69 ASP N N 131.421 0.2 1 413 70 70 ILE H H 8.958 0.02 1 414 70 70 ILE HD1 H 0.216 0.02 1 415 70 70 ILE C C 177.032 0.2 1 416 70 70 ILE CA C 65.774 0.2 1 417 70 70 ILE CB C 39.548 0.2 1 418 70 70 ILE CD1 C 14.528 0.2 1 419 70 70 ILE N N 120.941 0.2 1 420 71 71 VAL H H 6.101 0.02 1 421 71 71 VAL HG1 H 0.787 0.02 1 422 71 71 VAL HG2 H -0.120 0.02 1 423 71 71 VAL C C 178.946 0.2 1 424 71 71 VAL CA C 65.178 0.2 1 425 71 71 VAL CB C 32.048 0.2 1 426 71 71 VAL CG1 C 20.938 0.2 1 427 71 71 VAL CG2 C 20.789 0.2 1 428 71 71 VAL N N 116.230 0.2 1 429 72 72 LEU H H 8.161 0.02 1 430 72 72 LEU HD1 H 0.518 0.02 1 431 72 72 LEU HD2 H 0.744 0.02 1 432 72 72 LEU C C 180.859 0.2 1 433 72 72 LEU CA C 57.158 0.2 1 434 72 72 LEU CB C 41.365 0.2 1 435 72 72 LEU CD1 C 25.225 0.2 1 436 72 72 LEU CD2 C 22.267 0.2 1 437 72 72 LEU N N 117.575 0.2 1 438 73 73 ASN H H 8.723 0.02 1 439 73 73 ASN HD21 H 7.119 0.02 2 440 73 73 ASN HD22 H 6.588 0.02 2 441 73 73 ASN C C 176.983 0.2 1 442 73 73 ASN CA C 56.225 0.2 1 443 73 73 ASN CB C 38.651 0.2 1 444 73 73 ASN N N 116.970 0.2 1 445 73 73 ASN ND2 N 110.69 0.2 1 446 74 74 HIS H H 7.472 0.02 1 447 74 74 HIS C C 172.435 0.2 1 448 74 74 HIS CA C 56.236 0.2 1 449 74 74 HIS CB C 27.358 0.2 1 450 74 74 HIS N N 112.861 0.2 1 451 75 75 LYS H H 7.512 0.02 1 452 75 75 LYS C C 175.394 0.2 1 453 75 75 LYS CA C 57.003 0.2 1 454 75 75 LYS CB C 27.537 0.2 1 455 75 75 LYS N N 116.408 0.2 1 456 76 76 LEU H H 7.742 0.02 1 457 76 76 LEU HD1 H 0.574 0.02 1 458 76 76 LEU HD2 H 0.854 0.02 1 459 76 76 LEU C C 177.663 0.2 1 460 76 76 LEU CA C 54.791 0.2 1 461 76 76 LEU CB C 41.876 0.2 1 462 76 76 LEU CD1 C 24.484 0.2 1 463 76 76 LEU CD2 C 23.192 0.2 1 464 76 76 LEU N N 114.215 0.2 1 465 77 77 VAL H H 9.448 0.02 1 466 77 77 VAL HG1 H 0.944 0.02 1 467 77 77 VAL HG2 H 0.911 0.02 1 468 77 77 VAL C C 175.929 0.2 1 469 77 77 VAL CA C 62.203 0.2 1 470 77 77 VAL CB C 34.658 0.2 1 471 77 77 VAL CG1 C 20.664 0.2 1 472 77 77 VAL CG2 C 20.938 0.2 1 473 77 77 VAL N N 121.580 0.2 1 474 78 78 GLU H H 8.814 0.02 1 475 78 78 GLU C C 176.750 0.2 1 476 78 78 GLU CA C 57.449 0.2 1 477 78 78 GLU CB C 28.989 0.2 1 478 78 78 GLU N N 129.484 0.2 1 479 79 79 MET H H 8.927 0.02 1 480 79 79 MET C C 174.628 0.2 1 481 79 79 MET CA C 52.582 0.2 1 482 79 79 MET CB C 32.478 0.2 1 483 79 79 MET N N 128.851 0.2 1 484 80 80 ASN H H 8.465 0.02 1 485 80 80 ASN HD21 H 7.726 0.02 1 486 80 80 ASN HD22 H 6.777 0.02 1 487 80 80 ASN C C 178.065 0.2 1 488 80 80 ASN CA C 55.250 0.2 1 489 80 80 ASN CB C 37.839 0.2 1 490 80 80 ASN N N 119.037 0.2 1 491 80 80 ASN ND2 N 111.81 0.2 1 492 81 81 CYS H H 8.227 0.02 1 493 81 81 CYS C C 175.977 0.2 1 494 81 81 CYS CA C 59.067 0.2 1 495 81 81 CYS CB C 26.391 0.2 1 496 81 81 CYS N N 118.995 0.2 1 497 82 82 TYR H H 6.735 0.02 1 498 82 82 TYR HD1 H 6.856 0.02 3 499 82 82 TYR HD2 H 6.856 0.02 3 500 82 82 TYR HE1 H 6.525 0.02 3 501 82 82 TYR HE2 H 6.525 0.02 3 502 82 82 TYR C C 171.364 0.2 1 503 82 82 TYR CA C 60.895 0.2 1 504 82 82 TYR CB C 37.151 0.2 1 505 82 82 TYR N N 119.622 0.2 1 506 83 83 GLU H H 7.403 0.02 1 507 83 83 GLU C C 178.269 0.2 1 508 83 83 GLU CA C 57.557 0.2 1 509 83 83 GLU CB C 28.580 0.2 1 510 83 83 GLU N N 112.204 0.2 1 511 84 84 ASP H H 7.280 0.02 1 512 84 84 ASP C C 176.299 0.2 1 513 84 84 ASP CA C 53.102 0.2 1 514 84 84 ASP CB C 41.352 0.2 1 515 84 84 ASP N N 117.776 0.2 1 516 85 85 ALA H H 8.980 0.02 1 517 85 85 ALA C C 179.786 0.2 1 518 85 85 ALA CA C 55.754 0.2 1 519 85 85 ALA CB C 17.499 0.2 1 520 85 85 ALA N N 129.361 0.2 1 521 86 86 SER H H 8.426 0.02 1 522 86 86 SER C C 177.943 0.2 1 523 86 86 SER CA C 62.305 0.2 1 524 86 86 SER N N 112.936 0.2 1 525 87 87 MET H H 7.964 0.02 1 526 87 87 MET C C 180.039 0.2 1 527 87 87 MET CA C 58.497 0.2 1 528 87 87 MET CB C 31.689 0.2 1 529 87 87 MET N N 124.392 0.2 1 530 88 88 PHE H H 8.491 0.02 1 531 88 88 PHE HB2 H 3.961 0.02 2 532 88 88 PHE HB3 H 3.097 0.02 2 533 88 88 PHE HD1 H 6.954 0.02 3 534 88 88 PHE HD2 H 6.954 0.02 3 535 88 88 PHE C C 177.028 0.2 1 536 88 88 PHE CA C 63.097 0.2 1 537 88 88 PHE CB C 39.223 0.2 1 538 88 88 PHE N N 121.380 0.2 1 539 89 89 LYS H H 8.912 0.02 1 540 89 89 LYS C C 178.896 0.2 1 541 89 89 LYS CA C 60.437 0.2 1 542 89 89 LYS CB C 32.047 0.2 1 543 89 89 LYS N N 117.946 0.2 1 544 90 90 ALA H H 7.528 0.02 1 545 90 90 ALA C C 181.020 0.2 1 546 90 90 ALA CA C 55.296 0.2 1 547 90 90 ALA CB C 17.735 0.2 1 548 90 90 ALA N N 120.716 0.2 1 549 91 91 TYR H H 7.801 0.02 1 550 91 91 TYR HB2 H 3.437 0.02 2 551 91 91 TYR HB3 H 2.996 0.02 2 552 91 91 TYR HD1 H 6.754 0.02 3 553 91 91 TYR HD2 H 6.754 0.02 3 554 91 91 TYR HE1 H 6.687 0.02 3 555 91 91 TYR HE2 H 6.687 0.02 3 556 91 91 TYR C C 177.103 0.2 1 557 91 91 TYR CA C 60.239 0.2 1 558 91 91 TYR CB C 37.685 0.2 1 559 91 91 TYR N N 121.170 0.2 1 560 92 92 ILE HD1 H 0.801 0.02 1 561 92 92 ILE C C 177.637 0.2 1 562 92 92 ILE CA C 61.118 0.2 1 563 92 92 ILE CB C 35.792 0.2 1 564 92 92 ILE CD1 C 11.307 0.2 1 565 93 93 LYS H H 7.558 0.02 1 566 93 93 LYS C C 179.478 0.2 1 567 93 93 LYS CA C 60.063 0.2 1 568 93 93 LYS CB C 32.074 0.2 1 569 93 93 LYS N N 120.486 0.2 1 570 94 94 LYS H H 7.060 0.02 1 571 94 94 LYS C C 177.785 0.2 1 572 94 94 LYS CA C 59.307 0.2 1 573 94 94 LYS CB C 31.984 0.2 1 574 94 94 LYS N N 120.525 0.2 1 575 95 95 PHE H H 8.776 0.02 1 576 95 95 PHE HB2 H 2.837 0.02 2 577 95 95 PHE HB3 H 2.538 0.02 2 578 95 95 PHE HD1 H 7.305 0.02 3 579 95 95 PHE HD2 H 7.305 0.02 3 580 95 95 PHE HE1 H 7.160 0.02 3 581 95 95 PHE HE2 H 7.160 0.02 3 582 95 95 PHE C C 177.696 0.2 1 583 95 95 PHE CA C 60.982 0.2 1 584 95 95 PHE CB C 40.198 0.2 1 585 95 95 PHE N N 121.126 0.2 1 586 96 96 MET H H 8.860 0.02 1 587 96 96 MET C C 177.810 0.2 1 588 96 96 MET CA C 60.340 0.2 1 589 96 96 MET CB C 32.537 0.2 1 590 96 96 MET N N 116.007 0.2 1 591 97 97 LYS H H 7.156 0.02 1 592 97 97 LYS C C 178.495 0.2 1 593 97 97 LYS CA C 59.654 0.2 1 594 97 97 LYS CB C 31.613 0.2 1 595 97 97 LYS N N 117.744 0.2 1 596 98 98 ASN H H 8.181 0.02 1 597 98 98 ASN HD21 H 7.994 0.02 2 598 98 98 ASN HD22 H 6.044 0.02 2 599 98 98 ASN C C 179.334 0.2 1 600 98 98 ASN CA C 55.799 0.2 1 601 98 98 ASN CB C 36.997 0.2 1 602 98 98 ASN N N 117.648 0.2 1 603 98 98 ASN ND2 N 111.39 0.2 1 604 99 99 VAL H H 8.582 0.02 1 605 99 99 VAL HG1 H 0.298 0.02 1 606 99 99 VAL HG2 H 0.427 0.02 1 607 99 99 VAL C C 177.728 0.2 1 608 99 99 VAL CA C 67.694 0.2 1 609 99 99 VAL CB C 31.416 0.2 1 610 99 99 VAL CG1 C 22.965 0.2 1 611 99 99 VAL CG2 C 23.975 0.2 1 612 99 99 VAL N N 122.555 0.2 1 613 100 100 ILE H H 8.548 0.02 1 614 100 100 ILE HD1 H 0.953 0.02 1 615 100 100 ILE C C 178.290 0.2 1 616 100 100 ILE CA C 66.476 0.2 1 617 100 100 ILE CB C 37.261 0.2 1 618 100 100 ILE CD1 C 14.285 0.2 1 619 100 100 ILE N N 122.018 0.2 1 620 101 101 ASP H H 8.614 0.02 1 621 101 101 ASP C C 179.017 0.2 1 622 101 101 ASP CA C 57.615 0.2 1 623 101 101 ASP CB C 40.320 0.2 1 624 101 101 ASP N N 118.722 0.2 1 625 102 102 HIS H H 7.895 0.02 1 626 102 102 HIS C C 178.084 0.2 1 627 102 102 HIS CA C 60.717 0.2 1 628 102 102 HIS CB C 29.683 0.2 1 629 102 102 HIS N N 120.470 0.2 1 630 103 103 MET H H 8.701 0.02 1 631 103 103 MET C C 179.207 0.2 1 632 103 103 MET CA C 59.905 0.2 1 633 103 103 MET CB C 34.444 0.2 1 634 103 103 MET N N 120.033 0.2 1 635 104 104 GLU H H 8.769 0.02 1 636 104 104 GLU C C 181.952 0.2 1 637 104 104 GLU CA C 59.745 0.2 1 638 104 104 GLU CB C 28.701 0.2 1 639 104 104 GLU N N 118.473 0.2 1 640 105 105 LYS H H 8.499 0.02 1 641 105 105 LYS C C 177.648 0.2 1 642 105 105 LYS CA C 58.811 0.2 1 643 105 105 LYS CB C 31.228 0.2 1 644 105 105 LYS N N 122.221 0.2 1 645 106 106 ASN H H 7.254 0.02 1 646 106 106 ASN HD21 H 6.967 0.02 2 647 106 106 ASN HD22 H 6.472 0.02 2 648 106 106 ASN C C 173.866 0.2 1 649 106 106 ASN CA C 53.750 0.2 1 650 106 106 ASN CB C 38.462 0.2 1 651 106 106 ASN N N 115.680 0.2 1 652 106 106 ASN ND2 N 113.09 0.2 1 653 107 107 ASN H H 8.014 0.02 1 654 107 107 ASN HD21 H 7.590 0.02 1 655 107 107 ASN HD22 H 6.816 0.02 1 656 107 107 ASN C C 175.278 0.2 1 657 107 107 ASN CA C 54.390 0.2 1 658 107 107 ASN CB C 36.682 0.2 1 659 107 107 ASN N N 113.946 0.2 1 660 107 107 ASN ND2 N 113.22 0.2 1 661 108 108 ARG H H 7.679 0.02 1 662 108 108 ARG C C 176.635 0.2 1 663 108 108 ARG CA C 54.431 0.2 1 664 108 108 ARG CB C 27.899 0.2 1 665 108 108 ARG N N 116.412 0.2 1 666 109 109 ASP H H 8.940 0.02 1 667 109 109 ASP C C 177.748 0.2 1 668 109 109 ASP CA C 54.820 0.2 1 669 109 109 ASP CB C 41.772 0.2 1 670 109 109 ASP N N 122.684 0.2 1 671 110 110 LYS H H 8.775 0.02 1 672 110 110 LYS C C 178.406 0.2 1 673 110 110 LYS CA C 59.965 0.2 1 674 110 110 LYS CB C 31.834 0.2 1 675 110 110 LYS N N 126.132 0.2 1 676 111 111 ALA H H 8.835 0.02 1 677 111 111 ALA C C 181.432 0.2 1 678 111 111 ALA CA C 55.270 0.2 1 679 111 111 ALA CB C 17.937 0.2 1 680 111 111 ALA N N 119.221 0.2 1 681 112 112 ASP H H 7.559 0.02 1 682 112 112 ASP C C 179.719 0.2 1 683 112 112 ASP CA C 57.064 0.2 1 684 112 112 ASP CB C 39.827 0.2 1 685 112 112 ASP N N 118.576 0.2 1 686 113 113 VAL H H 7.790 0.02 1 687 113 113 VAL HG1 H 1.148 0.02 1 688 113 113 VAL HG2 H 0.969 0.02 1 689 113 113 VAL C C 178.147 0.2 1 690 113 113 VAL CA C 66.970 0.2 1 691 113 113 VAL CB C 31.873 0.2 1 692 113 113 VAL CG1 C 22.403 0.2 1 693 113 113 VAL CG2 C 21.716 0.2 1 694 113 113 VAL N N 123.804 0.2 1 695 114 114 ASP H H 8.836 0.02 1 696 114 114 ASP C C 179.513 0.2 1 697 114 114 ASP CA C 57.824 0.2 1 698 114 114 ASP CB C 40.225 0.2 1 699 114 114 ASP N N 119.449 0.2 1 700 115 115 ALA H H 7.946 0.02 1 701 115 115 ALA C C 179.640 0.2 1 702 115 115 ALA CA C 55.400 0.2 1 703 115 115 ALA CB C 18.035 0.2 1 704 115 115 ALA N N 121.422 0.2 1 705 116 116 PHE H H 7.876 0.02 1 706 116 116 PHE HB2 H 3.295 0.02 2 707 116 116 PHE HB3 H 3.230 0.02 2 708 116 116 PHE HD1 H 7.184 0.02 3 709 116 116 PHE HD2 H 7.184 0.02 3 710 116 116 PHE HE1 H 7.266 0.02 3 711 116 116 PHE HE2 H 7.266 0.02 3 712 116 116 PHE HZ H 6.901 0.02 1 713 116 116 PHE C C 176.494 0.2 1 714 116 116 PHE CA C 61.991 0.2 1 715 116 116 PHE CB C 39.320 0.2 1 716 116 116 PHE N N 118.984 0.2 1 717 117 117 LYS H H 8.484 0.02 1 718 117 117 LYS C C 179.130 0.2 1 719 117 117 LYS CA C 60.278 0.2 1 720 117 117 LYS CB C 32.410 0.2 1 721 117 117 LYS N N 117.530 0.2 1 722 118 118 LYS H H 7.725 0.02 1 723 118 118 LYS C C 180.387 0.2 1 724 118 118 LYS CA C 59.469 0.2 1 725 118 118 LYS CB C 32.390 0.2 1 726 118 118 LYS N N 117.182 0.2 1 727 119 119 LYS H H 8.545 0.02 1 728 119 119 LYS C C 180.722 0.2 1 729 119 119 LYS CA C 59.786 0.2 1 730 119 119 LYS CB C 33.263 0.2 1 731 119 119 LYS N N 119.612 0.2 1 732 120 120 ILE H H 9.232 0.02 1 733 120 120 ILE HD1 H 0.986 0.02 1 734 120 120 ILE C C 177.372 0.2 1 735 120 120 ILE CA C 62.669 0.2 1 736 120 120 ILE CB C 36.113 0.2 1 737 120 120 ILE CD1 C 14.155 0.2 1 738 120 120 ILE N N 121.407 0.2 1 739 121 121 GLN H H 7.431 0.02 1 740 121 121 GLN HE21 H 7.229 0.02 1 741 121 121 GLN HE22 H 6.832 0.02 1 742 121 121 GLN C C 178.828 0.2 1 743 121 121 GLN CA C 59.676 0.2 1 744 121 121 GLN CB C 27.893 0.2 1 745 121 121 GLN N N 120.913 0.2 1 746 121 121 GLN NE2 N 110.81 0.2 1 747 122 122 GLY H H 7.567 0.02 1 748 122 122 GLY C C 176.461 0.2 1 749 122 122 GLY CA C 47.118 0.2 1 750 122 122 GLY N N 104.348 0.2 1 751 123 123 TRP H H 8.065 0.02 1 752 123 123 TRP HE1 H 9.500 0.02 1 753 123 123 TRP C C 178.563 0.2 1 754 123 123 TRP CA C 61.433 0.2 1 755 123 123 TRP CB C 28.395 0.2 1 756 123 123 TRP N N 125.242 0.2 1 757 123 123 TRP NE1 N 127.801 0.2 1 758 124 124 VAL H H 8.754 0.02 1 759 124 124 VAL HG1 H 1.024 0.02 1 760 124 124 VAL HG2 H 1.300 0.02 1 761 124 124 VAL C C 177.849 0.2 1 762 124 124 VAL CA C 67.399 0.2 1 763 124 124 VAL CB C 31.720 0.2 1 764 124 124 VAL CG1 C 21.867 0.2 1 765 124 124 VAL CG2 C 24.423 0.2 1 766 124 124 VAL N N 119.282 0.2 1 767 125 125 VAL H H 7.908 0.02 1 768 125 125 VAL HG1 H 0.971 0.02 1 769 125 125 VAL HG2 H 1.127 0.02 1 770 125 125 VAL C C 179.088 0.2 1 771 125 125 VAL CA C 66.991 0.2 1 772 125 125 VAL CB C 31.552 0.2 1 773 125 125 VAL CG1 C 21.105 0.2 1 774 125 125 VAL CG2 C 23.040 0.2 1 775 125 125 VAL N N 116.988 0.2 1 776 126 126 SER H H 7.448 0.02 1 777 126 126 SER C C 177.456 0.2 1 778 126 126 SER CA C 60.949 0.2 1 779 126 126 SER CB C 62.913 0.2 1 780 126 126 SER N N 114.414 0.2 1 781 127 127 LEU H H 7.821 0.02 1 782 127 127 LEU HD1 H -0.205 0.02 1 783 127 127 LEU HD2 H 0.265 0.02 1 784 127 127 LEU C C 176.250 0.2 1 785 127 127 LEU CA C 58.057 0.2 1 786 127 127 LEU CB C 42.009 0.2 1 787 127 127 LEU CD1 C 24.508 0.2 1 788 127 127 LEU CD2 C 21.177 0.2 1 789 127 127 LEU N N 122.040 0.2 1 790 128 128 LEU H H 7.305 0.02 1 791 128 128 LEU HD1 H 0.822 0.02 1 792 128 128 LEU HD2 H 0.678 0.02 1 793 128 128 LEU C C 178.513 0.2 1 794 128 128 LEU CA C 55.375 0.2 1 795 128 128 LEU CB C 42.447 0.2 1 796 128 128 LEU CD1 C 26.433 0.2 1 797 128 128 LEU CD2 C 23.178 0.2 1 798 128 128 LEU N N 110.315 0.2 1 799 129 129 ALA H H 7.137 0.02 1 800 129 129 ALA C C 179.824 0.2 1 801 129 129 ALA CA C 53.176 0.2 1 802 129 129 ALA CB C 18.616 0.2 1 803 129 129 ALA N N 124.056 0.2 1 804 130 130 LYS H H 8.742 0.02 1 805 130 130 LYS C C 178.357 0.2 1 806 130 130 LYS CA C 60.189 0.2 1 807 130 130 LYS CB C 32.315 0.2 1 808 130 130 LYS N N 123.583 0.2 1 809 131 131 ASP H H 8.545 0.02 1 810 131 131 ASP C C 175.823 0.2 1 811 131 131 ASP CA C 55.806 0.2 1 812 131 131 ASP CB C 40.104 0.2 1 813 131 131 ASP N N 114.289 0.2 1 814 132 132 ARG H H 7.784 0.02 1 815 132 132 ARG C C 178.106 0.2 1 816 132 132 ARG CA C 58.615 0.2 1 817 132 132 ARG CB C 31.359 0.2 1 818 132 132 ARG N N 120.136 0.2 1 819 133 133 PHE H H 8.760 0.02 1 820 133 133 PHE HB2 H 3.626 0.02 2 821 133 133 PHE HB3 H 2.755 0.02 2 822 133 133 PHE HD1 H 7.173 0.02 3 823 133 133 PHE HD2 H 7.173 0.02 3 824 133 133 PHE C C 177.938 0.2 1 825 133 133 PHE CA C 62.855 0.2 1 826 133 133 PHE CB C 39.677 0.2 1 827 133 133 PHE N N 121.678 0.2 1 828 134 134 LYS H H 7.309 0.02 1 829 134 134 LYS C C 176.577 0.2 1 830 134 134 LYS CA C 57.343 0.2 1 831 134 134 LYS CB C 31.008 0.2 1 832 134 134 LYS N N 110.903 0.2 1 833 135 135 ASN H H 7.948 0.02 1 834 135 135 ASN HD21 H 7.833 0.02 1 835 135 135 ASN HD22 H 6.900 0.02 1 836 135 135 ASN C C 173.583 0.2 1 837 135 135 ASN CA C 52.995 0.2 1 838 135 135 ASN CB C 38.954 0.2 1 839 135 135 ASN N N 118.392 0.2 1 840 135 135 ASN ND2 N 114.1 0.2 1 841 136 136 LEU H H 6.982 0.02 1 842 136 136 LEU HD1 H 0.518 0.02 1 843 136 136 LEU HD2 H 0.356 0.02 1 844 136 136 LEU C C 175.859 0.2 1 845 136 136 LEU CA C 53.483 0.2 1 846 136 136 LEU CB C 42.142 0.2 1 847 136 136 LEU CD1 C 26.053 0.2 1 848 136 136 LEU CD2 C 21.147 0.2 1 849 136 136 LEU N N 117.387 0.2 1 850 137 137 ALA H H 8.900 0.02 1 851 137 137 ALA C C 174.868 0.2 1 852 137 137 ALA CA C 50.705 0.2 1 853 137 137 ALA CB C 22.882 0.2 1 854 137 137 ALA N N 125.503 0.2 1 855 138 138 PHE H H 8.443 0.02 1 856 138 138 PHE HB2 H 3.080 0.02 2 857 138 138 PHE HB3 H 2.688 0.02 2 858 138 138 PHE HD1 H 6.861 0.02 3 859 138 138 PHE HD2 H 6.861 0.02 3 860 138 138 PHE C C 174.662 0.2 1 861 138 138 PHE CA C 58.169 0.2 1 862 138 138 PHE CB C 42.126 0.2 1 863 138 138 PHE N N 119.022 0.2 1 864 139 139 PHE H H 9.056 0.02 1 865 139 139 PHE HB2 H 2.864 0.02 2 866 139 139 PHE HB3 H 2.579 0.02 2 867 139 139 PHE HD1 H 6.761 0.02 3 868 139 139 PHE HD2 H 6.761 0.02 3 869 139 139 PHE HE1 H 7.072 0.02 3 870 139 139 PHE HE2 H 7.072 0.02 3 871 139 139 PHE HZ H 7.150 0.02 1 872 139 139 PHE C C 174.208 0.2 1 873 139 139 PHE CA C 56.660 0.2 1 874 139 139 PHE CB C 45.342 0.2 1 875 139 139 PHE N N 120.555 0.2 1 876 140 140 ILE H H 9.321 0.02 1 877 140 140 ILE HD1 H 0.811 0.02 1 878 140 140 ILE C C 175.777 0.2 1 879 140 140 ILE CA C 59.060 0.2 1 880 140 140 ILE CB C 41.210 0.2 1 881 140 140 ILE CD1 C 13.418 0.2 1 882 140 140 ILE N N 112.567 0.2 1 883 141 141 GLY H H 8.618 0.02 1 884 141 141 GLY C C 173.156 0.2 1 885 141 141 GLY CA C 44.308 0.2 1 886 141 141 GLY N N 104.777 0.2 1 887 142 142 GLU H H 8.272 0.02 1 888 142 142 GLU C C 179.665 0.2 1 889 142 142 GLU CA C 60.631 0.2 1 890 142 142 GLU CB C 30.616 0.2 1 891 142 142 GLU N N 119.285 0.2 1 892 143 143 ARG H H 11.733 0.02 1 893 143 143 ARG C C 182.351 0.2 1 894 143 143 ARG CA C 59.318 0.2 1 895 143 143 ARG CB C 28.102 0.2 1 896 143 143 ARG N N 122.453 0.2 1 897 144 144 ALA H H 8.778 0.02 1 898 144 144 ALA C C 181.713 0.2 1 899 144 144 ALA CB C 18.182 0.2 1 900 144 144 ALA N N 126.518 0.2 1 901 145 145 ALA H H 8.798 0.02 1 902 145 145 ALA C C 179.398 0.2 1 903 145 145 ALA CA C 54.706 0.2 1 904 145 145 ALA CB C 17.629 0.2 1 905 145 145 ALA N N 122.119 0.2 1 906 146 146 GLU H H 7.545 0.02 1 907 146 146 GLU C C 176.839 0.2 1 908 146 146 GLU CA C 56.237 0.2 1 909 146 146 GLU CB C 29.542 0.2 1 910 146 146 GLU N N 116.511 0.2 1 911 147 147 GLY H H 7.710 0.02 1 912 147 147 GLY CA C 45.078 0.2 1 913 147 147 GLY N N 106.037 0.2 1 914 148 148 ALA H H 8.208 0.02 1 915 148 148 ALA C C 177.810 0.2 1 916 148 148 ALA CA C 53.209 0.2 1 917 148 148 ALA CB C 18.134 0.2 1 918 148 148 ALA N N 125.670 0.2 1 919 149 149 GLU H H 8.506 0.02 1 920 149 149 GLU C C 176.416 0.2 1 921 149 149 GLU CA C 57.199 0.2 1 922 149 149 GLU CB C 31.677 0.2 1 923 149 149 GLU N N 122.385 0.2 1 924 150 150 ASN H H 8.548 0.02 1 925 150 150 ASN HD21 H 7.451 0.02 1 926 150 150 ASN HD22 H 6.903 0.02 1 927 150 150 ASN C C 174.537 0.2 1 928 150 150 ASN CA C 55.133 0.2 1 929 150 150 ASN CB C 35.896 0.2 1 930 150 150 ASN N N 110.256 0.2 1 931 150 150 ASN ND2 N 114.4 0.2 1 932 151 151 GLY H H 8.700 0.02 1 933 151 151 GLY C C 175.287 0.2 1 934 151 151 GLY CA C 46.099 0.2 1 935 151 151 GLY N N 105.520 0.2 1 936 152 152 GLN H H 10.106 0.02 1 937 152 152 GLN HE21 H 9.158 0.02 2 938 152 152 GLN HE22 H 6.211 0.02 2 939 152 152 GLN C C 175.069 0.2 1 940 152 152 GLN CA C 55.993 0.2 1 941 152 152 GLN CB C 29.551 0.2 1 942 152 152 GLN N N 126.183 0.2 1 943 152 152 GLN NE2 N 109.7 0.2 1 944 153 153 VAL H H 8.033 0.02 1 945 153 153 VAL HG1 H 0.657 0.02 1 946 153 153 VAL HG2 H -0.254 0.02 1 947 153 153 VAL C C 175.231 0.2 1 948 153 153 VAL CA C 61.568 0.2 1 949 153 153 VAL CB C 32.523 0.2 1 950 153 153 VAL CG1 C 21.914 0.2 1 951 153 153 VAL CG2 C 20.733 0.2 1 952 153 153 VAL N N 125.467 0.2 1 953 154 154 ALA H H 9.292 0.02 1 954 154 154 ALA C C 175.577 0.2 1 955 154 154 ALA CA C 51.675 0.2 1 956 154 154 ALA CB C 18.906 0.2 1 957 154 154 ALA N N 131.965 0.2 1 958 155 155 ILE H H 7.038 0.02 1 959 155 155 ILE HD1 H 1.181 0.02 1 960 155 155 ILE C C 175.607 0.2 1 961 155 155 ILE CA C 60.683 0.2 1 962 155 155 ILE CB C 40.997 0.2 1 963 155 155 ILE CD1 C 15.414 0.2 1 964 155 155 ILE N N 122.019 0.2 1 965 156 156 ILE H H 9.098 0.02 1 966 156 156 ILE HD1 H 0.137 0.02 1 967 156 156 ILE C C 173.737 0.2 1 968 156 156 ILE CA C 58.670 0.2 1 969 156 156 ILE CB C 38.124 0.2 1 970 156 156 ILE CD1 C 11.685 0.2 1 971 156 156 ILE N N 127.079 0.2 1 972 157 157 GLU H H 9.014 0.02 1 973 157 157 GLU C C 176.684 0.2 1 974 157 157 GLU CA C 53.000 0.2 1 975 157 157 GLU CB C 33.120 0.2 1 976 157 157 GLU N N 126.065 0.2 1 977 158 158 TYR H H 8.881 0.02 1 978 158 158 TYR HB2 H 2.915 0.02 2 979 158 158 TYR HB3 H 2.761 0.02 2 980 158 158 TYR HD1 H 6.941 0.02 3 981 158 158 TYR HD2 H 6.941 0.02 3 982 158 158 TYR HE1 H 6.601 0.02 3 983 158 158 TYR HE2 H 6.601 0.02 3 984 158 158 TYR C C 174.986 0.2 1 985 158 158 TYR CA C 58.661 0.2 1 986 158 158 TYR CB C 36.720 0.2 1 987 158 158 TYR N N 128.847 0.2 1 988 159 159 ARG H H 7.629 0.02 1 989 159 159 ARG C C 174.967 0.2 1 990 159 159 ARG CA C 56.150 0.2 1 991 159 159 ARG CB C 31.928 0.2 1 992 159 159 ARG N N 125.282 0.2 1 993 160 160 ASP H H 8.611 0.02 1 994 160 160 ASP C C 176.298 0.2 1 995 160 160 ASP CA C 54.457 0.2 1 996 160 160 ASP CB C 41.555 0.2 1 997 160 160 ASP N N 123.508 0.2 1 998 161 161 VAL H H 8.957 0.02 1 999 161 161 VAL HG1 H 0.868 0.02 1 1000 161 161 VAL HG2 H 0.820 0.02 1 1001 161 161 VAL C C 176.120 0.2 1 1002 161 161 VAL CA C 61.869 0.2 1 1003 161 161 VAL CB C 32.145 0.2 1 1004 161 161 VAL CG1 C 20.945 0.2 1 1005 161 161 VAL CG2 C 20.429 0.2 1 1006 161 161 VAL N N 128.040 0.2 1 1007 162 162 ASP H H 9.058 0.02 1 1008 162 162 ASP C C 176.236 0.2 1 1009 162 162 ASP CA C 55.671 0.2 1 1010 162 162 ASP CB C 40.029 0.2 1 1011 162 162 ASP N N 126.202 0.2 1 1012 163 163 GLY H H 8.584 0.02 1 1013 163 163 GLY C C 174.827 0.2 1 1014 163 163 GLY CA C 45.803 0.2 1 1015 163 163 GLY N N 105.946 0.2 1 1016 164 164 THR H H 7.706 0.02 1 1017 164 164 THR C C 172.571 0.2 1 1018 164 164 THR CA C 61.435 0.2 1 1019 164 164 THR CB C 71.038 0.2 1 1020 164 164 THR N N 117.274 0.2 1 1021 165 165 GLU H H 8.611 0.02 1 1022 165 165 GLU C C 176.398 0.2 1 1023 165 165 GLU CA C 56.526 0.2 1 1024 165 165 GLU CB C 30.438 0.2 1 1025 165 165 GLU N N 126.117 0.2 1 1026 166 166 VAL H H 9.525 0.02 1 1027 166 166 VAL HG1 H 0.941 0.02 2 1028 166 166 VAL HG2 H 0.946 0.02 2 1029 166 166 VAL C C 174.990 0.2 1 1030 166 166 VAL CA C 59.816 0.2 1 1031 166 166 VAL CB C 34.188 0.2 1 1032 166 166 VAL CG1 C 20.825 0.2 2 1033 166 166 VAL CG2 C 20.955 0.2 2 1034 166 166 VAL N N 129.605 0.2 1 1035 167 167 PRO C C 175.174 0.2 1 1036 167 167 PRO CA C 62.604 0.2 1 1037 167 167 PRO CB C 30.688 0.2 1 1038 168 168 THR H H 9.075 0.02 1 1039 168 168 THR C C 173.369 0.2 1 1040 168 168 THR CA C 62.012 0.2 1 1041 168 168 THR CB C 71.504 0.2 1 1042 168 168 THR N N 123.802 0.2 1 1043 169 169 LEU H H 9.155 0.02 1 1044 169 169 LEU HD1 H 0.574 0.02 1 1045 169 169 LEU HD2 H 0.521 0.02 1 1046 169 169 LEU C C 175.695 0.2 1 1047 169 169 LEU CA C 54.515 0.2 1 1048 169 169 LEU CB C 44.051 0.2 1 1049 169 169 LEU CD1 C 24.484 0.2 1 1050 169 169 LEU CD2 C 26.355 0.2 1 1051 169 169 LEU N N 129.882 0.2 1 1052 170 170 MET H H 9.564 0.02 1 1053 170 170 MET C C 175.208 0.2 1 1054 170 170 MET CA C 55.244 0.2 1 1055 170 170 MET CB C 35.807 0.2 1 1056 170 170 MET N N 126.000 0.2 1 1057 171 171 LEU H H 8.746 0.02 1 1058 171 171 LEU HD1 H 0.598 0.02 1 1059 171 171 LEU HD2 H 0.953 0.02 1 1060 171 171 LEU C C 175.937 0.2 1 1061 171 171 LEU CA C 52.819 0.2 1 1062 171 171 LEU CB C 47.436 0.2 1 1063 171 171 LEU CD1 C 26.327 0.2 1 1064 171 171 LEU CD2 C 23.252 0.2 1 1065 171 171 LEU N N 118.327 0.2 1 1066 172 172 VAL H H 10.046 0.02 1 1067 172 172 VAL HG1 H 1.302 0.02 1 1068 172 172 VAL HG2 H 0.977 0.02 1 1069 172 172 VAL C C 177.001 0.2 1 1070 172 172 VAL CA C 64.351 0.2 1 1071 172 172 VAL CB C 32.319 0.2 1 1072 172 172 VAL CG1 C 21.926 0.2 1 1073 172 172 VAL CG2 C 23.262 0.2 1 1074 172 172 VAL N N 125.338 0.2 1 1075 173 173 LYS H H 8.118 0.02 1 1076 173 173 LYS C C 178.661 0.2 1 1077 173 173 LYS CA C 60.468 0.2 1 1078 173 173 LYS CB C 30.943 0.2 1 1079 173 173 LYS N N 130.527 0.2 1 1080 174 174 GLU H H 9.187 0.02 1 1081 174 174 GLU C C 176.188 0.2 1 1082 174 174 GLU CA C 57.759 0.2 1 1083 174 174 GLU CB C 28.879 0.2 1 1084 174 174 GLU N N 116.373 0.2 1 1085 175 175 ALA H H 7.432 0.02 1 1086 175 175 ALA C C 175.890 0.2 1 1087 175 175 ALA CA C 50.383 0.2 1 1088 175 175 ALA CB C 20.496 0.2 1 1089 175 175 ALA N N 116.937 0.2 1 1090 176 176 ILE H H 7.991 0.02 1 1091 176 176 ILE HD1 H 0.770 0.02 1 1092 176 176 ILE C C 175.732 0.2 1 1093 176 176 ILE CA C 56.956 0.2 1 1094 176 176 ILE CB C 39.829 0.2 1 1095 176 176 ILE CD1 C 11.904 0.2 1 1096 176 176 ILE N N 123.480 0.2 1 1097 177 177 ILE H H 9.176 0.02 1 1098 177 177 ILE HD1 H 0.846 0.02 1 1099 177 177 ILE C C 174.181 0.2 1 1100 177 177 ILE CA C 59.039 0.2 1 1101 177 177 ILE CB C 41.281 0.2 1 1102 177 177 ILE CD1 C 13.611 0.2 1 1103 177 177 ILE N N 124.636 0.2 1 1104 178 178 GLU H H 8.424 0.02 1 1105 178 178 GLU C C 175.837 0.2 1 1106 178 178 GLU CA C 54.662 0.2 1 1107 178 178 GLU CB C 30.840 0.2 1 1108 178 178 GLU N N 126.159 0.2 1 1109 179 179 GLU H H 9.005 0.02 1 1110 179 179 GLU C C 174.595 0.2 1 1111 179 179 GLU CA C 54.978 0.2 1 1112 179 179 GLU CB C 33.031 0.2 1 1113 179 179 GLU N N 126.892 0.2 1 1114 180 180 LYS H H 8.628 0.02 1 1115 180 180 LYS C C 176.451 0.2 1 1116 180 180 LYS CA C 55.665 0.2 1 1117 180 180 LYS CB C 32.689 0.2 1 1118 180 180 LYS N N 126.253 0.2 1 1119 181 181 CYS H H 8.601 0.02 1 1120 181 181 CYS C C 174.422 0.2 1 1121 181 181 CYS CA C 57.910 0.2 1 1122 181 181 CYS CB C 29.063 0.2 1 1123 181 181 CYS N N 123.454 0.2 1 1124 182 182 LEU H H 8.757 0.02 1 1125 182 182 LEU HD1 H 0.893 0.02 1 1126 182 182 LEU HD2 H 0.829 0.02 1 1127 182 182 LEU C C 177.381 0.2 1 1128 182 182 LEU CA C 55.582 0.2 1 1129 182 182 LEU CB C 41.799 0.2 1 1130 182 182 LEU CD1 C 24.792 0.2 1 1131 182 182 LEU CD2 C 23.001 0.2 1 1132 182 182 LEU N N 125.984 0.2 1 1133 183 183 GLU H H 8.233 0.02 1 1134 183 183 GLU C C 176.110 0.2 1 1135 183 183 GLU CA C 56.444 0.2 1 1136 183 183 GLU CB C 30.142 0.2 1 1137 183 183 GLU N N 120.105 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 'all H' 2 N N 3 H HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; Assignment w1 w2 w3 Data Height ?-?-? 0.587 99.640 6.869 190878 L13QD1-S14N-H 0.977 99.645 6.870 125410 Y4HB2-S14N-H 2.411 99.653 6.866 77619 ?-?-? 8.381 99.658 6.871 388844 L13QD2-S14N-H 0.806 99.659 6.869 173875 S14H-N-H 6.868 99.665 6.871 488259 Y4HB3-S14N-H 1.976 99.675 6.872 79675 ?-?-? 6.373 99.678 6.867 152371 Y4H-S14N-H 7.820 99.680 6.872 128543 V125QG2-G122N-H 1.130 104.260 7.567 184071 L26QD2-G122N-H 0.598 104.261 7.567 150469 V124QG2-G122N-H 1.304 104.281 7.568 295511 G122H-N-H 7.566 104.282 7.567 1847775 W123H-G122N-H 8.068 104.285 7.567 1109867 ?-?-? 0.997 104.287 7.567 299616 Q121H-G122N-H 7.431 104.288 7.567 831249 I120H-G122N-H 9.236 104.290 7.567 254623 ?-?-? 8.755 104.298 7.567 444850 V125H-G122N-H 7.916 104.323 7.566 144296 K119H-G122N-H 8.540 104.331 7.567 108087 A144H-G141N-H 8.776 104.639 8.618 85698 I140H-G141N-H 9.316 104.651 8.618 65707 L76QD2-G141N-H 0.832 104.674 8.618 790706 G141H-N-H 8.617 104.675 8.618 1296112 L76QD1-G141N-H 0.580 104.680 8.617 80491 V77QG1-G141N-H 0.961 104.688 8.617 208482 G151H-N-H 8.702 105.437 8.700 1650820 N150H-G151N-H 8.548 105.442 8.699 884587 G163H-N-H 8.583 105.911 8.583 2359008 D162H-G163N-H 9.059 105.912 8.583 686098 ?-?-? 0.853 105.914 8.582 458088 T164H-G163N-H 7.708 105.923 8.583 1224025 V161H-G163N-H 8.964 105.924 8.583 576902 V161QG1-G163N-H 0.907 105.975 8.582 305565 ?-?-? 0.940 105.978 7.714 77176 I140QD1-G147N-H 0.806 106.019 7.716 128337 G147H-N-H 7.713 106.034 7.715 1067491 E146H-G147N-H 7.544 106.038 7.715 621026 A148H-G147N-H 8.212 106.050 7.715 794897 A145H-G147N-H 8.796 106.056 7.715 281429 E41H-G40N-H 7.980 108.121 8.673 698113 G40H-N-H 8.673 108.127 8.673 2442759 E39H-G40N-H 8.925 108.127 8.672 469684 ?-?-? 0.872 108.150 8.674 122915 L44QD1-G46N-H 0.894 108.566 8.487 131703 G46H-N-H 8.485 108.582 8.486 694800 D11H-T9N-H 7.920 108.695 8.816 70208 T9H-N-H 8.819 108.701 8.817 101147 F8QD-T9N-H 7.638 108.701 8.812 105305 F8H-T9N-H 9.135 108.722 8.811 109013 D10H-T9N-H 8.222 108.728 8.817 121862 R66H-G67N-H 8.544 109.364 8.399 341615 ?-?-? 9.380 109.374 8.400 91740 V35H-G67N-H 9.128 109.381 8.400 987584 G67H-N-H 8.401 109.385 8.400 3543690 I68H-G67N-H 8.899 109.386 8.401 292440 V36QG1-G67N-H 0.904 109.386 8.400 691705 ?-?-? 0.703 109.390 8.401 1208816 L72QD1-G67N-H 0.520 109.391 8.401 881632 Q152HE22-NE2-HE22 6.205 109.418 6.209 142233 D58H-G59N-H 8.341 109.497 8.550 692759 I176QD1-Q152NE2-HE22 0.775 109.582 6.208 75806 Q152HE21-NE2-HE21 9.164 109.590 9.163 81897 V172H-Q152NE2-HE22 10.049 109.602 6.218 81901 I176QD1-Q152NE2-HE21 0.786 109.664 9.150 62002 L171QD2-Q152NE2-HE22 0.977 109.670 6.210 172004 G59H-N-H 8.549 109.698 8.550 5811446 L171QD2-Q152NE2-HE21 0.978 109.701 9.155 106558 Q152HE21-NE2-HE22 9.163 109.774 6.210 60113 G151H-N150N-H 8.702 110.210 8.551 1270780 N150H-N-H 8.548 110.240 8.554 3587471 V124QG2-L128N-H 1.300 110.291 7.312 89783 ?-?-? 1.001 110.329 7.308 303453 L127QD1-L128N-H -0.199 110.338 7.310 133659 S126H-L128N-H 7.448 110.356 7.307 366020 ?-?-? 1.133 110.367 7.308 175192 L128QD1-N-H 0.821 110.371 7.309 303498 L127QD2-L128N-H 0.268 110.397 7.310 156398 A129H-L128N-H 7.144 110.417 7.309 1013160 L127H-L128N-H 7.818 110.426 7.308 789379 E53H-G54N-H 8.374 110.453 8.510 324415 A55H-G54N-H 8.097 110.485 8.511 373724 G54H-N-H 8.511 110.486 8.512 6603634 L128QD2-N-H 0.675 110.495 7.310 292401 L128H-N-H 7.306 110.559 7.309 1885570 N73HD21-ND2-HD21 7.120 110.593 7.119 662670 F18HZ-N73ND2-HD22 6.984 110.595 6.586 98384 F18QE-N73ND2-HD22 7.317 110.600 6.589 83666 N73HD22-ND2-HD22 6.585 110.602 6.585 529435 ?-?-? 7.440 110.604 8.573 150266 N73HD22-ND2-HD21 6.585 110.639 7.118 498879 N73HD21-ND2-HD22 7.121 110.647 6.586 581577 ?-?-? -0.118 110.692 8.579 96876 ?-?-? 7.005 110.709 8.580 78514 ?-?-? 7.308 110.718 8.577 136234 ?-?-? 0.552 110.738 8.579 153674 ?-?-? 6.372 110.739 8.581 83837 V125QG2-Q121NE2-HE21 1.129 110.770 7.229 367819 Q121HE21-NE2-HE21 7.227 110.777 7.229 5323580 Q121HE22-NE2-HE22 6.831 110.780 6.833 4595090 V125QG1-Q121NE2-HE21 0.983 110.783 7.229 240488 Q121HE22-NE2-HE21 6.831 110.798 7.229 4626958 V125QG2-Q121NE2-HE22 1.129 110.798 6.832 257689 Q121HE21-NE2-HE22 7.227 110.803 6.833 4371162 V125QG1-Q121NE2-HE22 0.986 110.821 6.833 172046 ?-?-? 0.517 110.842 7.311 191478 F133H-K134N-H 8.758 110.847 7.309 382076 F133HB2-K134N-H 3.626 110.885 7.310 221702 N135H-K134N-H 7.947 110.887 7.310 543187 ?-?-? 6.986 110.894 7.311 413224 F133HB3-K134N-H 2.753 110.896 7.309 264265 D131H-K134N-H 8.546 110.961 7.308 114701 N98HD22-ND2-HD22 6.043 111.247 6.046 861900 N98HD21-ND2-HD21 7.990 111.303 7.991 785086 N98HD21-ND2-HD22 7.990 111.352 6.045 692786 N98HD22-ND2-HD21 6.043 111.372 7.990 719403 N80HD22-ND2-HD22 6.775 111.761 6.777 1781311 N80HD21-ND2-HD21 7.725 111.774 7.726 1904745 N80HD21-ND2-HD22 7.725 111.792 6.777 1669378 N80HD22-ND2-HD21 6.775 111.800 7.726 1830040 Y82QD-E83N-H 6.866 112.229 7.405 193469 Y82H-E83N-H 6.746 112.233 7.406 275886 E83H-N-H 7.406 112.242 7.406 819706 D84H-E83N-H 7.283 112.247 7.406 585458 Y82QE-E83N-H 6.524 112.264 7.409 136306 N80H-E83N-H 8.471 112.265 7.403 96631 ?-?-? 0.662 112.270 7.404 103115 ?-?-? -0.120 112.510 9.322 78183 F139HB2-I140N-H 2.865 112.523 9.319 172224 F139HB3-I140N-H 2.581 112.533 9.320 150385 F139QD-I140N-H 6.754 112.553 9.321 251830 L76QD1-I140N-H 0.580 112.554 9.320 240309 ?-?-? 7.069 112.556 9.320 132757 V77QG1-I140N-H 0.942 112.561 9.320 696420 I140H-N-H 9.319 112.562 9.320 988443 L76QD2-I140N-H 0.821 112.564 9.320 412184 V77H-I140N-H 9.448 112.567 9.321 558127 F139H-I140N-H 9.062 112.591 9.322 145906 E78H-I140N-H 8.813 112.596 9.322 112051 V71H-H74N-H 6.103 112.844 7.478 91763 N73H-H74N-H 8.731 112.858 7.476 429960 H74H-N-H 7.493 112.859 7.476 1168594 ?-?-? 0.764 112.860 7.476 193588 ?-?-? 0.815 112.860 7.476 194324 L76QD1-H74N-H 0.566 112.861 7.475 148151 L76H-H74N-H 7.742 112.863 7.475 324087 L72H-H74N-H 8.170 112.872 7.477 206565 V71QG2-H74N-H -0.114 112.877 7.477 76988 S86H-N-H 8.429 112.920 8.426 1164981 A85H-S86N-H 8.982 112.925 8.425 625451 M87H-S86N-H 7.966 112.926 8.425 609021 N106HD22-ND2-HD22 6.470 112.947 6.472 789807 N106HD21-ND2-HD22 6.968 112.966 6.473 696643 N106HD22-ND2-HD21 6.470 112.968 6.970 668704 N106H-ND2-HD21 7.259 112.969 6.973 114020 F88QD-S86N-H 6.967 113.011 8.423 127769 ?-?-? 0.736 113.023 7.261 95615 N106H-ND2-HD22 7.253 113.031 6.475 131136 F18QD-S17N-H 7.435 113.114 7.281 128672 D16H-S17N-H 8.976 113.117 7.281 279048 S17H-N-H 7.282 113.120 7.281 634347 F18H-S17N-H 7.010 113.148 7.284 343918 N107HD22-ND2-HD22 6.814 113.155 6.816 5427291 N107HD21-ND2-HD21 7.588 113.158 7.589 5099168 N107HD22-ND2-HD21 6.813 113.180 7.589 4916274 N107HD21-ND2-HD22 7.588 113.182 6.816 5103962 ?-?-? 6.969 113.290 6.972 8227570 N48HD21-ND2-HD21 7.679 113.311 7.680 6869476 N48HD22-ND2-HD21 6.969 113.331 7.680 6071706 N48HD21-ND2-HD22 7.679 113.332 6.972 5014695 N106HD21-N107N-H 6.962 113.766 8.012 166976 N107HD22-N-H 6.818 113.856 8.015 103735 R108H-N107N-H 7.679 113.872 8.014 830761 N106H-N107N-H 7.255 113.877 8.014 717852 K105H-N107N-H 8.501 113.878 8.013 287708 N107H-N-H 8.015 113.879 8.014 1551354 E104H-N107N-H 8.771 113.886 8.015 147794 N106HD22-N107N-H 6.475 113.900 8.015 110800 ?-?-? 0.903 114.021 8.542 1113599 N135HD21-ND2-HD21 7.831 114.023 7.833 1312074 I70QD1-G32N-H 0.212 114.028 8.543 347195 L169H-G32N-H 9.152 114.052 8.542 182879 ?-?-? 9.535 114.056 8.540 100037 N135HD22-ND2-HD21 6.898 114.095 7.833 1086199 ?-?-? 8.544 114.110 8.543 4592067 N135HD21-ND2-HD22 7.831 114.118 6.898 923060 ?-?-? 6.902 114.122 6.905 1813335 ?-?-? 0.788 114.154 7.746 828079 V71QG2-L76N-H -0.119 114.157 7.746 172755 L76H-N-H 7.742 114.158 7.744 1859133 L76QD1-N-H 0.573 114.160 7.744 402657 K75H-L76N-H 7.508 114.173 7.743 856560 N73H-L76N-H 8.739 114.188 7.742 129031 ?-?-? 2.747 114.217 8.544 161380 L76QD2-N-H 0.842 114.221 7.747 675335 F30QD-G32N-H 7.154 114.238 8.544 169647 K134H-D131N-H 7.308 114.270 8.545 174322 ?-?-? 3.636 114.271 8.546 106180 K130H-D131N-H 8.750 114.279 8.545 810586 R132H-D131N-H 7.787 114.299 8.545 791791 ?-?-? 7.443 114.369 7.445 2320460 ?-?-? 7.139 114.380 7.447 204508 V125QG1-S126N-H 0.982 114.382 7.448 842580 V125H-S126N-H 7.898 114.384 7.448 757119 ?-?-? 1.129 114.386 7.448 863988 L127H-S126N-H 7.836 114.388 7.448 764294 V124H-S126N-H 8.753 114.393 7.448 241531 L128H-S126N-H 7.305 114.405 7.448 374180 L127QD1-S126N-H -0.200 114.410 7.449 97433 ?-?-? 0.820 114.414 7.448 131153 ?-?-? 0.266 114.414 7.449 114056 V124QG2-S126N-H 1.303 114.417 7.448 213538 N150HD21-ND2-HD22 7.434 114.494 6.907 585987 N150HD22-ND2-HD21 6.905 114.495 7.435 590934 V23QG2-D25N-H 0.878 114.556 8.841 362101 D25H-N-H 8.840 114.559 8.841 2346988 D24H-D25N-H 9.437 114.568 8.840 605920 L22QD2-D25N-H 0.772 114.568 8.841 510154 L22QD1-D25N-H 0.059 114.577 8.842 413126 V27QG2-D25N-H -0.174 114.577 8.839 104078 V27H-D25N-H 7.626 114.578 8.841 409128 L26H-D25N-H 7.976 114.586 8.841 678948 S47H-N-H 8.162 115.098 8.162 585856 G46H-S47N-H 8.486 115.144 8.163 87150 S50H-N-H 8.351 115.254 8.351 4334595 E104H-N106N-H 8.765 115.681 7.255 296185 N106HD21-N-H 6.966 115.683 7.256 344964 R108H-N106N-H 7.680 115.684 7.255 367855 N106H-N-H 7.254 115.684 7.255 1109188 K105H-N106N-H 8.501 115.689 7.255 623970 N106HD22-N-H 6.468 115.691 7.256 325362 N107H-N106N-H 8.014 115.696 7.256 748252 G59H-S60N-H 8.533 115.858 8.260 426294 S60H-N-H 8.261 115.864 8.260 2301060 ?-?-? 6.668 115.954 8.864 93651 F95HB3-M96N-H 2.538 115.961 8.862 141098 V99QG2-M96N-H 0.427 115.996 8.864 88783 K97H-M96N-H 7.158 116.000 8.863 387664 ?-?-? 0.985 116.011 8.864 115565 F95HB2-M96N-H 2.822 116.015 8.863 145521 F95QD-M96N-H 7.306 116.025 8.862 373391 N98H-M96N-H 8.184 116.033 8.864 139638 I92QD1-M96N-H 0.804 116.062 8.861 110441 L2QD1-D16N-H 0.683 116.154 8.985 89282 S17H-D16N-H 7.281 116.182 8.986 262429 F18H-D16N-H 7.020 116.185 8.986 97999 D16H-N-H 8.974 116.208 8.986 709835 Y4QD-D16N-H 6.370 116.210 8.986 205122 L2QD2-D16N-H 0.575 116.220 8.987 130967 V71QG2-N-H -0.117 116.268 6.106 449239 V71H-N-H 6.105 116.272 6.105 558552 L76QD1-V71N-H 0.557 116.273 6.104 223848 L72H-V71N-H 8.167 116.276 6.105 396558 I156QD1-V71N-H 0.136 116.278 6.109 111121 I70H-V71N-H 8.948 116.279 6.106 248165 D69H-V71N-H 9.378 116.279 6.107 91426 V71QG1-N-H 0.774 116.287 6.106 401140 N73H-V71N-H 8.734 116.293 6.107 152749 H74H-V71N-H 7.495 116.298 6.107 79046 K173H-E174N-H 8.118 116.381 9.185 220089 L22QD1-L26N-H 0.060 116.387 7.976 661884 L26H-N-H 7.975 116.395 7.976 1283965 V27H-L26N-H 7.626 116.396 7.976 810552 V23H-L26N-H 9.395 116.399 7.976 374688 V172QG1-E174N-H 1.305 116.401 9.186 388789 F95QE-E174N-H 7.172 116.402 9.186 88584 ?-?-? 0.776 116.402 7.976 446607 D25H-L26N-H 8.841 116.403 7.976 559611 F116QE-E174N-H 7.287 116.404 9.186 137667 N106H-R108N-H 7.254 116.408 7.680 422907 A175H-E174N-H 7.427 116.415 9.186 238388 ?-?-? 0.986 116.416 9.187 345848 E174H-N-H 9.187 116.417 9.186 427835 V99QG1-E174N-H 0.293 116.418 9.192 102700 N107H-R108N-H 8.014 116.424 7.680 999029 I176H-E174N-H 7.994 116.424 9.189 158339 V27QG1-L26N-H 0.644 116.426 7.976 200720 V27QG2-L26N-H -0.175 116.428 7.975 296992 V113QG2-R108N-H 0.970 116.434 7.680 271579 R108H-N-H 7.680 116.436 7.680 2657778 L76QD1-K75N-H 0.574 116.445 7.517 171109 E104H-R108N-H 8.777 116.465 7.681 112465 K105H-R108N-H 8.499 116.492 7.684 160637 G147H-E146N-H 7.726 116.507 7.543 814962 ?-?-? 7.532 116.510 7.536 1890260 ?-?-? 0.808 116.510 7.531 444451 ?-?-? 7.747 116.530 7.518 832237 N73H-K75N-H 8.742 116.530 7.520 381444 L26QD1-N-H 0.987 116.548 7.974 157836 A145H-E146N-H 8.793 116.558 7.545 777057 A148H-E146N-H 8.213 116.560 7.544 526945 V77QG1-E146N-H 0.936 116.563 7.542 195499 G32H-K33N-H 8.547 116.855 8.852 120445 ?-?-? 9.137 116.876 7.920 101318 L72QD1-K33N-H 0.530 116.882 8.851 114812 I70H-K33N-H 8.955 116.888 8.853 372699 D10H-D11N-H 8.222 116.890 7.922 303038 V35QG1-K33N-H 0.916 116.903 8.852 435742 V35QG2-K33N-H 0.694 116.907 8.852 398035 K33H-N-H 8.851 116.908 8.852 2448275 V35H-K33N-H 9.133 116.911 8.853 105448 I70QD1-K33N-H 0.209 116.912 8.849 103211 D69H-K33N-H 9.376 116.918 8.853 888633 ?-?-? 0.431 116.957 7.439 84068 I176QD1-A175N-H 0.781 116.971 7.435 74916 V172QG1-A175N-H 1.306 116.973 7.434 363622 V172QG2-A175N-H 0.986 116.982 7.433 283203 A175H-N-H 7.431 116.986 7.434 818360 E174H-A175N-H 9.182 116.988 7.433 283343 ?-?-? 7.914 116.989 7.915 1482093 ?-?-? 0.536 116.991 8.727 204743 V99QG1-A175N-H 0.298 116.996 7.435 131345 V71QG2-N73N-H -0.114 116.997 8.728 147641 F95QD-A175N-H 7.297 116.997 7.434 120789 V71H-N73N-H 6.104 116.998 8.726 261088 I176H-A175N-H 7.997 116.998 7.434 633106 N73H-N-H 8.730 116.999 8.726 959968 L72QD2-N73N-H 0.767 117.000 8.727 299485 L72H-N73N-H 8.167 117.003 8.727 497553 L128QD1-V125N-H 0.820 117.009 7.916 192470 ?-?-? 7.491 117.010 8.727 581175 V124H-V125N-H 8.761 117.013 7.914 453813 L76H-N73N-H 7.738 117.027 8.729 133009 W123H-V125N-H 8.065 117.032 7.914 169951 V125QG1-N-H 0.986 117.045 7.913 895121 V124QG2-V125N-H 1.301 117.047 7.913 395458 V125QG2-N-H 1.129 117.050 7.912 1366798 S126H-V125N-H 7.447 117.054 7.913 496604 ?-?-? 3.292 117.159 7.731 106850 F116QD-K118N-H 7.187 117.168 7.728 164071 Q121H-K118N-H 7.426 117.192 7.728 144653 ?-?-? 1.154 117.195 7.724 125482 K119H-K118N-H 8.529 117.199 7.728 1348660 ?-?-? 0.977 117.199 7.726 434640 F116HB3-K118N-H 3.234 117.199 7.730 125309 I120H-K118N-H 9.235 117.211 7.728 341681 ?-?-? 7.712 117.264 7.715 3438866 ?-?-? 0.940 117.278 7.713 439369 D162H-T164N-H 9.056 117.288 7.710 323329 ?-?-? 8.578 117.291 7.714 1677774 D11H-D10N-H 7.922 117.293 8.222 238255 V161H-T164N-H 8.959 117.311 7.709 1154587 V161QG1-T164N-H 0.844 117.311 7.708 654832 F8H-D10N-H 9.137 117.313 8.222 169120 T9H-D10N-H 8.825 117.333 8.219 204411 V166H-T164N-H 9.532 117.376 7.707 85694 K134H-L136N-H 7.306 117.406 6.986 232144 N135H-L136N-H 7.950 117.415 6.985 784171 L136H-N-H 6.983 117.420 6.986 1527383 L136QD2-N-H 0.354 117.421 6.986 386303 L136QD1-N-H 0.517 117.428 6.985 225946 A137H-L136N-H 8.893 117.470 6.988 86443 ?-?-? 8.849 117.490 8.202 225873 D114H-K117N-H 8.834 117.525 8.484 94099 L76H-L72N-H 7.743 117.528 8.165 65937 F116QE-K117N-H 7.266 117.531 8.483 232251 F116HB2-K117N-H 3.295 117.531 8.485 252965 F116HB3-K117N-H 3.226 117.531 8.487 231891 K118H-K117N-H 7.730 117.544 8.485 340570 K117H-N-H 8.490 117.546 8.485 567412 D69H-L72N-H 9.379 117.550 8.165 81079 F116H-K117N-H 7.891 117.551 8.485 391057 F116QD-K117N-H 7.185 117.551 8.485 365215 H74H-L72N-H 7.490 117.552 8.165 186736 V113QG1-K117N-H 1.152 117.558 8.484 187521 I100QD1-K117N-H 0.979 117.558 8.485 333529 ?-?-? 1.299 117.558 8.485 72978 V71H-L72N-H 6.103 117.561 8.165 488266 N73H-L72N-H 8.731 117.587 8.167 390881 L72QD2-N-H 0.761 117.595 8.165 567384 V71QG2-L72N-H -0.116 117.604 8.165 345236 L72QD1-N-H 0.531 117.609 8.165 303677 ?-?-? 8.876 117.628 8.182 248967 ?-?-? 8.179 117.652 8.181 1696672 ?-?-? 0.949 117.671 8.176 134717 F95QD-N98N-H 7.306 117.690 8.189 129584 K97H-N98N-H 7.158 117.690 8.187 693975 V99QG1-N98N-H 0.297 117.697 8.189 131630 V99QG2-N98N-H 0.430 117.699 8.188 345315 V99H-N98N-H 8.578 117.703 8.188 636176 ?-?-? 7.306 117.716 7.161 223969 M96H-K97N-H 8.858 117.747 7.161 406386 K97H-N-H 7.160 117.757 7.161 1574268 F95HB2-K97N-H 2.822 117.757 7.160 92433 V99QG2-K97N-H 0.425 117.759 7.161 183630 V99H-K97N-H 8.578 117.762 7.162 353905 N98H-K97N-H 8.185 117.763 7.161 770928 Y82H-D84N-H 6.743 117.764 7.285 221625 ?-?-? 6.970 117.783 7.286 123153 F95HB3-K97N-H 2.540 117.789 7.162 77226 D84H-N-H 7.283 117.794 7.285 1670580 E83H-D84N-H 7.407 117.796 7.284 784072 Y82QD-D84N-H 6.865 117.799 7.285 159475 ?-?-? 0.965 117.817 7.161 148703 Y82QE-D84N-H 6.530 117.818 7.285 92508 ?-?-? 0.669 117.823 7.282 81118 N80H-D84N-H 8.463 117.831 7.286 115157 A85H-D84N-H 8.971 117.854 7.284 98611 ?-?-? 7.162 117.920 8.913 153488 A90H-K89N-H 7.529 117.928 8.912 291128 K89H-N-H 8.914 117.940 8.913 477859 F88HB2-K89N-H 3.965 117.942 8.911 99551 F88H-K89N-H 8.483 117.943 8.911 225338 F88QD-K89N-H 6.949 117.944 8.913 228452 F88HB3-K89N-H 3.105 117.948 8.911 125515 ?-?-? 0.676 117.961 8.913 206039 M87H-K89N-H 7.967 117.977 8.914 141692 ?-?-? 0.820 117.982 8.912 91471 L22QD1-L171N-H 0.065 118.310 8.751 82764 Y28HB2-L171N-H 2.595 118.314 8.753 101934 ?-?-? 6.726 118.319 8.752 270555 M170H-L171N-H 9.535 118.324 8.750 96419 V27QG1-L171N-H 0.661 118.327 8.751 983924 Y28H-L171N-H 9.408 118.329 8.750 295663 F133H-N135N-H 8.761 118.329 7.947 114426 Y28HB3-L171N-H 2.298 118.333 8.752 76077 V27QG2-L171N-H -0.173 118.350 8.750 275858 L171QD1-N-H 0.574 118.355 8.751 305519 K134H-N135N-H 7.305 118.370 7.950 399036 L136QD1-N135N-H 0.518 118.393 7.950 132717 L136H-N135N-H 6.982 118.394 7.950 771696 N135HD21-N-H 7.816 118.401 7.949 170419 F133QD-N135N-H 7.170 118.404 7.952 114748 L136QD2-N135N-H 0.356 118.406 7.951 216204 N135H-N-H 7.949 118.410 7.950 992949 K105H-E104N-H 8.503 118.461 8.772 519904 N106H-E104N-H 7.254 118.487 8.772 214711 V113QG1-D112N-H 1.151 118.547 7.561 300052 A111H-D112N-H 8.829 118.561 7.561 1380751 D112H-N-H 7.560 118.563 7.561 1461885 V113H-D112N-H 7.794 118.571 7.561 827044 V113QG2-D112N-H 0.970 118.572 7.561 891057 A115H-D112N-H 7.948 118.623 7.564 195336 ?-?-? 0.299 118.668 8.616 193876 D101H-N-H 8.603 118.694 8.615 1943771 V99QG2-D101N-H 0.430 118.701 8.615 190149 N98H-D101N-H 8.187 118.705 8.615 108841 H102H-D101N-H 7.895 118.706 8.615 675866 I100QD1-D101N-H 0.962 118.723 8.616 203457 M103H-D101N-H 8.724 118.735 8.614 276256 V113QG1-F116N-H 1.149 118.912 7.881 138942 N80H-C81N-H 8.466 118.918 8.228 350556 L26QD1-V27N-H 0.992 118.925 7.626 174366 F116H-N-H 7.894 118.939 7.877 503857 D114H-F116N-H 8.832 118.940 7.877 160656 F116QD-N-H 7.184 118.940 7.878 321447 D25H-V27N-H 8.837 118.946 7.626 371676 ?-?-? 0.983 118.947 7.878 296587 K117H-F116N-H 8.488 118.951 7.877 287557 F138HB2-N-H 3.080 118.954 8.446 98885 Y82H-C81N-H 6.752 118.955 8.229 157851 ?-?-? 6.861 118.958 8.446 287655 K118H-F116N-H 7.742 118.959 7.876 133058 M79H-F138N-H 8.924 118.964 8.458 247450 Y82QE-N80N-H 6.521 118.966 8.445 156292 ?-?-? 0.659 118.966 8.445 295312 C81H-N-H 8.228 118.970 8.228 362149 V27QG1-N-H 0.647 118.972 7.629 325043 L26H-V27N-H 7.976 118.980 7.628 819173 V27QG2-N-H -0.173 118.980 7.630 489435 F116HB2-N-H 3.295 118.982 7.879 239473 F116HB3-N-H 3.230 118.982 7.879 211673 ?-?-? 7.266 118.982 7.879 183269 A115H-F116N-H 7.937 118.982 7.874 455987 L22QD1-V27N-H 0.060 118.987 7.629 684320 V27H-N-H 7.627 118.988 7.629 1208403 V23H-V27N-H 9.392 118.990 7.629 479594 V23QG1-V27N-H 0.783 118.992 7.629 473788 F138HB3-N-H 2.688 118.996 8.447 95617 F139QD-F138N-H 6.770 118.997 8.457 285805 ?-?-? 8.462 118.998 8.462 1378100 C81H-N80N-H 8.228 119.024 8.465 362686 V64QG2-H63N-H 0.856 119.094 8.679 345305 E62H-H63N-H 8.290 119.095 8.680 264079 V64H-H63N-H 7.948 119.112 8.679 439162 V124H-N-H 8.756 119.154 8.756 1240153 H63H-N-H 8.680 119.171 8.681 526061 V125H-V124N-H 7.910 119.187 8.757 476868 V124QG1-N-H 1.008 119.210 8.757 636232 V125QG2-V124N-H 1.131 119.220 8.757 445657 G122H-V124N-H 7.568 119.236 8.756 268205 V77QG1-E142N-H 0.937 119.237 8.275 247981 L76QD2-E142N-H 0.836 119.238 8.274 473452 W123H-V124N-H 8.069 119.239 8.755 551666 V124QG2-N-H 1.302 119.242 8.756 1134269 A144H-E142N-H 8.781 119.243 8.274 237830 R143H-E142N-H 11.741 119.250 8.273 392672 S126H-V124N-H 7.440 119.265 8.755 253781 D112H-A111N-H 7.560 119.269 8.835 1427579 ?-?-? 8.830 119.294 8.835 4139384 ?-?-? 0.810 119.320 8.754 154021 L72QD1-V35N-H 0.521 119.329 9.128 370371 V35QG2-N-H 0.696 119.333 9.128 1569030 G67H-V35N-H 8.402 119.334 9.129 871121 V35QG1-N-H 0.913 119.334 9.129 996920 V35H-N-H 9.127 119.336 9.128 1865213 D69H-V35N-H 9.375 119.344 9.127 156606 H34H-V35N-H 8.832 119.350 9.130 164626 V113H-D114N-H 7.795 119.368 8.836 1197070 V113QG2-D114N-H 0.970 119.391 8.836 1304053 V113QG1-D114N-H 1.151 119.429 8.836 704699 E52H-N-H 8.304 119.460 8.304 9950067 A115H-D114N-H 7.943 119.465 8.837 792548 L26QD2-K119N-H 0.601 119.554 8.543 157157 G122H-K119N-H 7.573 119.564 8.546 125132 Q121H-K119N-H 7.432 119.576 8.546 303022 L26QD1-K119N-H 0.997 119.583 8.546 311487 K118H-K119N-H 7.728 119.585 8.544 786662 I120H-K119N-H 9.234 119.587 8.546 628770 ?-?-? 2.217 119.603 6.739 85763 ?-?-? 0.662 119.610 6.738 169236 Y82QE-N-H 6.525 119.614 6.738 150790 C81H-Y82N-H 8.232 119.619 6.738 109067 E83H-Y82N-H 7.404 119.627 6.739 215172 D84H-Y82N-H 7.281 119.632 6.741 121221 ?-?-? 9.087 119.633 8.945 305315 Y82H-N-H 6.749 119.635 6.740 281751 N80H-Y82N-H 8.460 119.636 6.740 127403 Y82QD-N-H 6.856 119.644 6.740 240311 ?-?-? 8.941 119.648 8.941 3055611 ?-?-? 0.665 119.675 8.933 244419 V23QG1-E29N-H 0.809 119.685 8.937 507003 V23H-E29N-H 9.394 119.701 8.933 250771 K21H-E29N-H 8.527 119.703 8.933 658040 Y28QD-E29N-H 6.727 119.712 8.933 275104 L22QD1-E29N-H 0.058 119.717 8.934 169145 D57H-E56N-H 8.372 119.901 8.520 460516 V113QG1-M103N-H 1.141 119.906 8.700 93982 A55H-E56N-H 8.095 119.908 8.520 433206 E56H-N-H 8.521 119.917 8.521 11609528 I100QD1-M103N-H 0.967 119.966 8.704 181143 ?-?-? 0.297 120.009 8.702 196910 I3H-N-H 8.746 120.012 8.741 1534444 N106H-M103N-H 7.259 120.022 8.704 111840 H102H-M103N-H 7.895 120.025 8.702 615216 V99QG2-M103N-H 0.433 120.027 8.702 89109 L182H-E183N-H 8.761 120.059 8.237 100308 L2QD2-I3N-H 0.570 120.067 8.746 341068 L2QD1-I3N-H 0.694 120.085 8.746 282022 E183H-N-H 8.239 120.102 8.239 611857 ?-?-? 0.520 120.105 7.785 98946 ?-?-? 0.848 120.109 8.239 163225 E179H-I3N-H 9.004 120.111 8.746 512800 ?-?-? 3.630 120.119 7.786 191562 D131H-R132N-H 8.545 120.130 7.786 613721 ?-?-? 6.993 120.137 7.785 122739 F133HB3-R132N-H 2.753 120.140 7.787 220363 R132H-N-H 7.787 120.143 7.787 1020212 F133H-R132N-H 8.755 120.144 7.786 580071 F133QD-R132N-H 7.169 120.146 7.786 279656 ?-?-? 7.946 120.146 7.787 132562 K134H-R132N-H 7.305 120.152 7.786 314819 ?-?-? 0.675 120.177 7.785 70659 R66H-V64N-H 8.528 120.236 7.953 98891 V64QG2-N-H 0.857 120.240 7.951 3189738 E65H-V64N-H 8.798 120.248 7.953 426913 I42H-E41N-H 8.436 120.254 7.980 476717 G40H-E41N-H 8.694 120.260 7.977 976930 E39H-E41N-H 8.931 120.266 7.975 199232 ?-?-? 8.751 120.272 7.978 805364 F18HB2-N-H 3.701 120.337 7.021 96487 L2QD2-F18N-H 0.558 120.339 7.021 97903 F18QD-N-H 7.433 120.375 7.023 218129 ?-?-? 8.575 120.376 7.027 89464 F18H-N-H 7.025 120.392 7.025 472416 ?-?-? 0.210 120.395 7.019 80139 F18HB3-N-H 2.726 120.398 7.022 134306 S17H-F18N-H 7.292 120.406 7.030 351761 D16H-F18N-H 8.978 120.422 7.024 98864 ?-?-? 0.295 120.451 7.894 191242 ?-?-? 7.138 120.464 7.896 105362 M103H-H102N-H 8.696 120.466 7.895 704714 I100QD1-H102N-H 0.972 120.467 7.896 128364 H102H-N-H 7.896 120.469 7.896 1429113 D101H-H102N-H 8.609 120.470 7.895 881157 V99QG2-H102N-H 0.426 120.470 7.897 124175 F95H-K93N-H 8.788 120.478 7.562 205912 K93H-N-H 7.562 120.496 7.566 1938071 K94H-K93N-H 7.061 120.502 7.563 756801 ?-?-? 7.303 120.516 7.060 267723 M96H-K94N-H 8.858 120.516 7.064 218070 ?-?-? 8.303 120.516 7.558 258078 K94H-N-H 7.061 120.522 7.063 1223966 V71QG1-F139N-H 0.809 120.526 9.058 210526 ?-?-? -0.114 120.534 9.056 101142 F139HB2-N-H 2.864 120.535 9.059 105705 F139H-N-H 9.059 120.536 9.058 316156 K93H-K94N-H 7.561 120.536 7.063 647054 V153QG1-F139N-H 0.648 120.538 9.058 331416 ?-?-? 0.939 120.543 9.055 119661 F95H-K94N-H 8.787 120.548 7.063 346287 F95HB2-K94N-H 2.819 120.548 7.064 102186 F139HB3-N-H 2.579 120.551 9.058 126625 V64H-E62N-H 7.953 120.554 8.288 150249 ?-?-? 0.579 120.562 9.059 264060 A154H-F139N-H 9.302 120.563 9.057 280914 F95HB3-K94N-H 2.534 120.563 7.065 116805 F139QD-N-H 6.761 120.572 9.057 254454 ?-?-? 8.307 120.577 7.063 95779 V153QG2-F139N-H -0.247 120.585 9.060 88848 ?-?-? 7.066 120.588 9.057 160877 ?-?-? 0.805 120.594 7.063 98321 Y91HB3-A90N-H 3.002 120.672 7.534 151828 F88H-A90N-H 8.481 120.690 7.531 173157 V64QG2-E62N-H 0.857 120.694 8.289 241850 K89H-A90N-H 8.912 120.701 7.531 459993 Y91H-A90N-H 7.802 120.714 7.533 436472 H63H-E62N-H 8.678 120.719 8.289 281399 ?-?-? 7.534 120.721 7.532 1930830 ?-?-? 0.810 120.721 7.529 135781 D61H-E62N-H 8.480 120.721 8.289 448278 M87H-A90N-H 7.965 120.723 7.535 90833 ?-?-? 0.670 120.726 7.531 137353 ?-?-? 3.438 120.733 7.531 136448 E62H-N-H 8.289 120.736 8.288 4846227 ?-?-? -0.241 120.813 7.532 93005 F30H-N-H 9.533 120.873 9.531 351754 L26QD2-Q121N-H 0.596 120.877 7.432 170112 F30QD-N-H 7.154 120.879 9.532 185964 ?-?-? 6.730 120.883 9.534 126091 F30HB2-N-H 2.712 120.885 9.531 152040 F30HB3-N-H 2.666 120.885 9.528 134367 L169H-F30N-H 9.155 120.888 9.533 250535 K118H-Q121N-H 7.721 120.897 7.432 117071 L169QD2-F30N-H 0.548 120.899 9.532 282335 K119H-Q121N-H 8.545 120.899 7.432 252081 I70QD1-F30N-H 0.213 120.901 9.533 207060 K31H-F30N-H 8.571 120.906 9.532 114994 V124H-Q121N-H 8.757 120.913 7.433 179595 I120H-Q121N-H 9.236 120.913 7.432 649515 Q121H-N-H 7.431 120.914 7.432 1736124 W123H-Q121N-H 8.069 120.918 7.432 441956 V124QG2-Q121N-H 1.303 120.926 7.433 175668 G122H-Q121N-H 7.567 120.927 7.431 837624 ?-?-? 7.915 120.933 7.433 81287 ?-?-? 1.000 120.939 7.432 323384 D69H-I70N-H 9.376 120.957 8.958 574964 K33H-I70N-H 8.862 120.966 8.959 366324 F95HB2-N-H 2.837 120.972 8.776 93147 V71H-I70N-H 6.104 120.976 8.958 372310 V125QG2-Q121N-H 1.125 120.983 7.431 91634 ?-?-? 0.913 120.988 8.959 215356 L72H-I70N-H 8.165 120.991 8.959 198567 V71QG2-I70N-H -0.120 120.993 8.959 222194 I68QD1-I70N-H 0.702 120.995 8.958 330056 I70QD1-N-H 0.207 120.995 8.959 160671 I70H-N-H 8.957 121.006 8.960 1298850 L72QD1-I70N-H 0.548 121.018 8.959 190592 ?-?-? 7.574 121.026 7.576 1182705 F8H-N-H 9.141 121.039 9.140 242645 D10H-F8N-H 8.220 121.043 9.135 134929 F8QE-N-H 7.128 121.046 9.138 126470 ?-?-? 7.599 121.057 9.137 235054 F8HB2-N-H 3.345 121.063 9.141 105218 F8QD-N-H 7.635 121.065 9.137 258690 T9H-F8N-H 8.814 121.073 9.136 124661 F95HB3-N-H 2.538 121.077 8.780 87602 V36QG2-N-H 0.901 121.091 8.405 2963913 L72QD1-V36N-H 0.519 121.092 8.404 126618 F8HB3-N-H 3.145 121.096 9.140 107157 V35QG2-V36N-H 0.696 121.096 8.405 612189 R37H-V36N-H 8.942 121.105 8.405 251064 V35H-V36N-H 9.126 121.108 8.403 227629 K89H-Y91N-H 8.909 121.129 7.802 79953 K94H-F95N-H 7.067 121.142 8.777 214278 ?-?-? 6.528 121.169 7.805 145530 Y91HB2-N-H 3.435 121.184 7.804 107875 A90H-Y91N-H 7.536 121.191 7.802 277313 ?-?-? -0.245 121.193 7.807 93890 Y91H-N-H 7.801 121.193 7.801 279116 ?-?-? 6.687 121.193 7.802 131492 Y91QD-N-H 6.754 121.196 7.803 202679 Y91HB3-N-H 2.990 121.197 7.804 101933 ?-?-? 8.315 121.249 7.805 74870 ?-?-? 0.984 121.303 7.587 115402 ?-?-? 0.796 121.304 7.582 146808 I7QD1-N-H -0.219 121.340 7.583 173451 I7H-N-H 7.585 121.360 7.587 1030967 F88HB3-N-H 3.097 121.372 8.488 104817 F8H-I7N-H 9.143 121.381 7.586 268375 ?-?-? 0.676 121.405 8.491 182808 K134H-F133N-H 7.305 121.412 8.771 323345 F88HB2-N-H 3.961 121.420 8.488 115518 D112H-A115N-H 7.560 121.429 7.950 164049 ?-?-? 1.309 121.440 9.237 86759 ?-?-? 1.149 121.440 7.949 256435 V113H-A115N-H 7.803 121.443 7.953 403925 F116HB3-A115N-H 3.230 121.443 7.953 153746 G122H-I120N-H 7.569 121.444 9.236 238918 ?-?-? 3.282 121.447 7.950 181683 Q121H-I120N-H 7.431 121.448 9.235 557536 I120H-N-H 9.236 121.450 9.236 967820 K117H-A115N-H 8.488 121.450 7.950 244996 V113QG2-A115N-H 0.971 121.450 7.950 402859 ?-?-? 7.419 121.451 8.490 91613 L26QD2-I120N-H 0.597 121.451 9.236 264287 W123H-I120N-H 8.070 121.452 9.235 126349 ?-?-? 0.997 121.452 9.236 471650 D114H-A115N-H 8.836 121.452 7.949 837549 ?-?-? 7.181 121.452 7.951 195836 D69H-I68N-H 9.372 121.454 8.898 104723 A90H-F88N-H 7.523 121.462 8.489 133129 K118H-I120N-H 7.727 121.472 9.235 238641 K119H-I120N-H 8.544 121.474 9.234 482831 K89H-F88N-H 8.918 121.475 8.490 225930 A115H-N-H 7.944 121.499 7.949 1663724 V71H-I68N-H 6.103 121.517 8.893 124220 L72H-I68N-H 8.165 121.532 8.893 141522 V35H-I68N-H 9.127 121.542 8.891 118808 F139HB3-V77N-H 2.585 121.552 9.445 89110 V71QG2-I68N-H -0.117 121.557 8.892 280298 L72QD1-I68N-H 0.526 121.559 8.893 523190 L72QD2-I68N-H 0.768 121.564 8.892 614975 L72QD2-I68N-H 0.726 121.565 8.893 753700 G67H-I68N-H 8.401 121.567 8.894 253319 I68H-N-H 8.892 121.573 8.893 3623583 ?-?-? 0.906 121.578 8.892 173164 F88QD-N-H 6.954 121.588 8.491 246109 F139HB2-V77N-H 2.867 121.607 9.447 118988 I140H-V77N-H 9.321 121.610 9.449 511615 M87H-F88N-H 7.975 121.612 8.494 243581 L76QD2-V77N-H 0.823 121.614 9.449 361483 E78H-V77N-H 8.811 121.618 9.448 131641 V77QG1-N-H 0.942 121.619 9.449 1392855 E53H-N-H 8.382 121.621 8.382 16066698 F139QD-V77N-H 6.761 121.623 9.447 148155 L76QD1-V77N-H 0.578 121.623 9.448 180195 V77H-N-H 9.447 121.624 9.449 962460 F133QD-N-H 7.173 121.664 8.762 250780 F133HB3-N-H 2.755 121.750 8.759 154944 R132H-F133N-H 7.788 121.755 8.759 265606 F133HB2-N-H 3.626 121.771 8.758 136128 R37H-R66N-H 8.929 121.864 8.546 208094 ?-?-? 8.399 121.882 8.546 523400 L72QD2-R66N-H 0.735 121.892 8.545 436615 V64QG1-R66N-H 0.861 121.899 8.545 851645 ?-?-? 9.132 121.912 8.546 123118 ?-?-? 8.548 121.927 8.546 8083800 E65H-R66N-H 8.802 121.943 8.544 568771 A154H-I155N-H 9.295 121.993 7.040 86142 I156H-I155N-H 9.099 122.006 7.043 99417 L128QD1-L127N-H 0.817 122.028 7.822 145191 I155QD1-N-H 1.183 122.033 7.041 154964 H102H-I100N-H 7.902 122.040 8.551 188685 M170H-I155N-H 9.562 122.048 7.040 457476 L169QD1-I155N-H 0.573 122.049 7.040 1015674 I155H-N-H 7.038 122.050 7.040 1865286 L171QD2-I155N-H 0.958 122.055 7.041 381973 L127H-N-H 7.823 122.065 7.822 1102547 V125H-L127N-H 7.914 122.066 7.823 313922 L128QD2-L127N-H 0.674 122.066 7.819 124254 ?-?-? 0.813 122.068 7.043 112330 I156QD1-I155N-H 0.132 122.074 7.041 79963 A129H-L127N-H 7.140 122.075 7.822 340115 L127QD1-N-H -0.200 122.076 7.822 201691 V124H-L127N-H 8.750 122.084 7.822 105745 L128H-L127N-H 7.306 122.086 7.822 632146 L127QD2-N-H 0.265 122.086 7.822 246162 N106HD22-K105N-H 6.476 122.089 8.501 127352 ?-?-? 0.987 122.089 7.821 346844 S126H-L127N-H 7.447 122.098 7.822 691427 ?-?-? 1.129 122.107 7.822 289945 V124QG2-L127N-H 1.301 122.114 7.821 120348 N107H-K105N-H 8.011 122.123 8.502 314244 D69H-H34N-H 9.377 122.129 8.799 92285 ?-?-? 0.718 122.151 8.800 403784 V35H-H34N-H 9.128 122.161 8.800 167527 ?-?-? 8.800 122.164 8.801 6533989 N106H-K105N-H 7.255 122.166 8.501 644929 V77QG1-A145N-H 0.926 122.170 8.801 701765 G147H-A145N-H 7.716 122.173 8.799 205229 E146H-A145N-H 7.545 122.185 8.800 473505 I140QD1-A145N-H 0.811 122.189 8.800 619061 E104H-K105N-H 8.760 122.200 8.502 818947 A148H-A145N-H 8.230 122.210 8.799 175523 ?-?-? 7.689 122.260 8.504 173697 V99QG1-N-H 0.298 122.381 8.575 417855 E62H-D61N-H 8.278 122.396 8.477 696005 ?-?-? 8.507 122.428 8.505 8181040 ?-?-? 6.370 122.448 8.385 89143 E12H-L13N-H 8.931 122.449 8.384 90408 ?-?-? 6.869 122.463 8.385 412945 ?-?-? 0.589 122.468 8.384 170718 ?-?-? 7.820 122.477 8.388 98658 L13QD2-N-H 0.824 122.494 8.386 254076 E142H-R143N-H 8.271 122.494 11.728 336267 L13QD1-N-H 0.974 122.497 8.386 181852 R143H-N-H 11.735 122.502 11.729 688530 A144H-R143N-H 8.782 122.506 11.729 496068 V99QG1-N-H 0.297 122.538 8.581 446104 M20H-N-H 8.230 122.553 8.232 4410351 V99QG2-N-H 0.428 122.569 8.582 856638 N98H-V99N-H 8.188 122.575 8.582 426683 F95QD-V99N-H 7.296 122.595 8.582 150455 K21H-M20N-H 8.537 122.612 8.233 160329 K97H-V99N-H 7.155 122.614 8.582 355963 K110H-D109N-H 8.802 122.623 8.943 238024 D10H-D6N-H 8.228 122.633 8.878 95770 D6H-N-H 8.879 122.653 8.876 1366792 ?-?-? 8.960 122.666 8.874 450492 ?-?-? 0.815 122.668 8.876 257819 V113QG1-D109N-H 1.148 122.681 8.943 81150 L13QD1-D6N-H 0.984 122.683 8.875 289368 ?-?-? 7.923 122.700 8.875 127416 D109H-N-H 8.944 122.709 8.944 4946786 V113QG2-D109N-H 0.970 122.709 8.943 276578 D112H-D109N-H 7.561 122.711 8.945 148122 V113H-D109N-H 7.784 122.724 8.943 348192 ?-?-? 0.862 123.006 8.431 604752 E41H-I42N-H 7.979 123.029 8.432 405175 I42H-N-H 8.434 123.031 8.432 8432317 Y4QD-K5N-H 6.373 123.093 9.055 116079 E178H-K5N-H 8.407 123.128 9.052 102446 L13QD1-K5N-H 0.967 123.141 9.059 110819 Y28QD-K21N-H 6.726 123.161 8.523 168067 ?-?-? 0.799 123.165 8.523 266096 I177H-K5N-H 9.170 123.165 9.055 457067 I176QD1-K5N-H 0.784 123.167 9.055 226690 E29H-K21N-H 8.933 123.168 8.523 836755 ?-?-? 9.397 123.174 8.523 118012 ?-?-? 0.588 123.184 9.056 115950 I70QD1-K31N-H 0.213 123.294 8.597 192013 F30HB2-K31N-H 2.718 123.349 8.599 208902 ?-?-? 0.561 123.418 8.599 406448 ?-?-? 9.185 123.469 7.992 203860 I7QD1-I176N-H -0.212 123.470 7.990 75649 A175H-I176N-H 7.430 123.471 7.990 683027 F30H-K31N-H 9.525 123.489 8.609 190441 ?-?-? 0.981 123.493 7.992 181960 ?-?-? 8.610 123.498 8.610 7871010 I176H-N-H 7.996 123.513 7.991 1228535 V161H-D160N-H 8.957 123.516 8.611 344319 V99QG1-I176N-H 0.299 123.516 7.993 76453 ?-?-? 0.833 123.517 8.611 601595 I176QD1-N-H 0.772 123.517 7.992 109454 V172QG1-I176N-H 1.304 123.521 7.993 202652 L182QD1-C181N-H 0.907 123.522 8.605 331776 R132H-K130N-H 7.784 123.537 8.743 189451 S14H-Y4N-H 6.868 123.538 7.814 139369 R159H-D160N-H 7.645 123.539 8.614 117748 ?-?-? 8.515 123.541 8.097 822425 D131H-K130N-H 8.541 123.547 8.743 492752 A55H-N-H 8.096 123.549 8.097 10416565 A129H-K130N-H 7.147 123.550 8.743 108850 Y4QD-N-H 6.373 123.552 7.818 224246 L2QD2-Y4N-H 0.584 123.559 7.816 140354 Y4HB2-N-H 2.408 123.585 7.812 77337 T168H-N-H 9.061 123.591 9.072 1362311 Y4HB3-N-H 1.967 123.607 7.819 73936 ?-?-? 0.778 123.608 7.818 118461 ?-?-? 7.797 123.769 7.797 971224 ?-?-? 3.959 123.791 9.077 238993 R159H-T168N-H 7.630 123.792 9.077 217282 V113QG2-N-H 0.970 123.798 7.794 1258076 D112H-V113N-H 7.560 123.801 7.793 573790 D114H-V113N-H 8.833 123.804 7.794 819123 ?-?-? 0.904 123.807 9.078 411283 V113QG1-N-H 1.151 123.809 7.795 483095 K130H-N-H 8.744 123.835 8.745 5188876 A115H-V113N-H 7.942 123.841 7.795 221289 ?-?-? 7.980 123.904 8.746 515142 ?-?-? 0.883 123.920 8.745 1442788 ?-?-? 8.935 123.937 8.745 421087 K130H-A129N-H 8.752 124.012 7.141 195661 ?-?-? 0.988 124.015 7.140 258174 L127H-A129N-H 7.817 124.017 7.140 530099 ?-?-? 1.133 124.021 7.142 131104 L128QD2-A129N-H 0.680 124.022 7.140 206427 L128H-A129N-H 7.307 124.024 7.140 1312561 A129H-N-H 7.139 124.024 7.140 3120145 ?-?-? 7.448 124.030 7.141 208117 ?-?-? 0.823 124.037 7.139 214733 ?-?-? 0.264 124.053 7.142 108012 L127QD1-A129N-H -0.205 124.078 7.143 82422 M87H-N-H 7.970 124.198 7.969 827455 G40H-E39N-H 8.683 124.355 8.926 426923 A85H-M87N-H 8.957 124.357 7.966 254880 S86H-M87N-H 8.441 124.368 7.966 590588 ?-?-? 0.679 124.382 7.967 93871 F88HB3-M87N-H 3.108 124.384 7.967 91940 F88H-M87N-H 8.492 124.410 7.967 409530 F88QD-M87N-H 6.956 124.415 7.965 117947 ?-?-? 3.961 124.419 7.968 87606 E41H-E39N-H 7.970 124.438 8.929 134496 E178H-I177N-H 8.413 124.624 9.180 112255 K5H-I177N-H 9.071 124.631 9.177 581980 I177H-N-H 9.173 124.636 9.178 1092145 I176QD1-I177N-H 0.785 124.638 9.178 245974 ?-?-? 0.992 124.662 9.177 91922 I177QD1-N-H 0.833 124.672 9.177 183260 R37H-N-H 8.939 124.819 8.939 4307397 ?-?-? 0.868 124.900 8.941 2634648 L72QD2-R37N-H 0.710 124.901 8.940 254676 E65H-R37N-H 8.805 124.902 8.941 965453 R66H-R37N-H 8.537 124.917 8.943 113605 ?-?-? 8.406 124.918 8.940 367005 L72QD1-R37N-H 0.522 124.933 8.940 190753 E65H-N-H 8.809 125.025 8.810 4522073 R37H-E65N-H 8.942 125.026 8.810 1003678 V64H-E65N-H 7.950 125.028 8.810 291361 V64QG1-E65N-H 0.856 125.028 8.810 2551308 R66H-E65N-H 8.545 125.034 8.809 323959 ?-?-? 8.402 125.053 8.812 103613 Q121H-W123N-H 7.434 125.208 8.068 437743 G122H-W123N-H 7.566 125.216 8.068 957258 W123H-N-H 8.068 125.221 8.069 1739658 V124QG2-W123N-H 1.303 125.221 8.068 590222 V125H-W123N-H 7.913 125.223 8.068 262088 V124H-W123N-H 8.754 125.236 8.069 752672 ?-?-? 1.002 125.237 8.068 409389 L26QD2-W123N-H 0.605 125.238 8.066 250763 V125QG2-W123N-H 1.131 125.239 8.067 243772 Y158H-R159N-H 8.890 125.244 7.632 170358 D160H-R159N-H 8.608 125.246 7.634 150641 Y158HB3-R159N-H 2.762 125.246 7.632 113100 V166H-R159N-H 9.525 125.247 7.633 751866 R159H-N-H 7.632 125.255 7.633 2107158 V166QG1-R159N-H 0.921 125.255 7.633 481336 ?-?-? -0.211 125.260 8.067 139483 L44QD1-A45N-H 0.896 125.262 8.379 1102122 A45H-N-H 8.381 125.266 8.379 5899880 ?-?-? 3.962 125.270 7.635 114070 Y158QD-R159N-H 6.943 125.276 7.632 165560 V27QG2-V172N-H -0.178 125.277 10.047 74803 T168H-R159N-H 9.067 125.277 7.632 234081 ?-?-? 0.852 125.290 7.633 363050 V172QG2-N-H 0.980 125.312 10.046 623649 Q152HE21-V172N-H 9.168 125.314 10.053 100149 Q152HE22-V172N-H 6.211 125.315 10.043 116553 V172QG1-N-H 1.306 125.321 10.046 147838 Y158HB2-R159N-H 2.918 125.321 7.634 101974 I176QD1-V172N-H 0.785 125.325 10.052 97483 V172H-N-H 10.052 125.355 10.048 363928 V27QG1-V172N-H 0.635 125.361 10.048 94919 V153QG2-N-H -0.249 125.404 8.035 343275 Y91QD-V153N-H 6.748 125.459 8.034 105389 V153QG1-N-H 0.653 125.459 8.041 154922 A137H-N-H 8.900 125.498 8.901 2035974 ?-?-? 8.227 125.504 8.227 4901104 I140QD1-V153N-H 0.802 125.504 8.038 117903 I156H-A137N-H 9.100 125.514 8.901 760096 L136QD1-A137N-H 0.536 125.514 8.900 187804 L136QD2-A137N-H 0.356 125.517 8.900 373921 L136H-A137N-H 6.963 125.538 8.900 172107 Y91QE-V153N-H 6.670 125.553 8.033 152672 E146H-A148N-H 7.544 125.635 8.212 486882 E149H-A148N-H 8.514 125.642 8.213 144945 G147H-A148N-H 7.714 125.642 8.212 854061 ?-?-? 8.790 125.645 8.212 232989 L22QD1-N-H 0.061 125.737 8.628 296064 V23H-L22N-H 9.392 125.756 8.627 229576 ?-?-? 6.722 125.772 8.628 118803 ?-?-? 0.788 125.788 8.627 660726 ?-?-? 0.890 125.895 8.482 3876958 V43H-N-H 8.479 125.900 8.482 6686160 I156QD1-M170N-H 0.136 125.972 9.562 139483 L171QD2-M170N-H 0.957 126.000 9.564 214873 L169QD1-M170N-H 0.572 126.001 9.565 1420234 Y28HB2-N-H 2.597 126.003 9.408 132757 M170H-N-H 9.563 126.007 9.564 1862936 I155H-M170N-H 7.041 126.009 9.564 440349 V23QG1-Y28N-H 0.763 126.011 9.409 153400 V27QG2-Y28N-H -0.172 126.012 9.409 189177 Y28H-N-H 9.406 126.023 9.409 422851 Y28HB3-N-H 2.305 126.023 9.407 93443 V27QG1-Y28N-H 0.660 126.024 9.409 583099 L22QD1-Y28N-H 0.060 126.024 9.408 174147 Y28QD-N-H 6.724 126.036 9.407 421473 V161H-E165N-H 8.952 126.040 8.620 212835 L171H-Y28N-H 8.752 126.042 9.409 262959 I156QD1-E157N-H 0.136 126.042 9.012 117182 V172QG2-Y28N-H 0.975 126.056 9.409 117360 M170H-E157N-H 9.552 126.066 9.012 112438 T168H-E157N-H 9.103 126.066 9.012 575237 L136QD2-E157N-H 0.355 126.066 9.014 184747 ?-?-? 3.957 126.091 9.012 137240 V166QG2-E165N-H 0.936 126.096 8.615 423998 V166H-E165N-H 9.525 126.108 8.614 278761 ?-?-? 0.983 126.111 10.100 244136 I140QD1-Q152N-H 0.820 126.128 10.101 149774 T164H-E165N-H 7.703 126.141 8.614 212199 ?-?-? 7.790 126.144 8.774 180122 E157H-N-H 9.020 126.173 9.012 2087736 ?-?-? 7.306 126.177 10.103 99555 Q152H-N-H 10.101 126.190 10.102 1261116 F8QE-Q152N-H 7.143 126.192 10.101 89216 V161QG1-D162N-H 0.859 126.214 9.061 750617 ?-?-? 8.782 126.215 8.775 3908867 T164H-D162N-H 7.708 126.217 9.062 264804 ?-?-? 7.558 126.217 8.776 424671 G163H-D162N-H 8.585 126.221 9.061 574631 F8QD-Q152N-H 7.652 126.226 10.103 108586 D162H-N-H 9.057 126.230 9.056 1224325 V113QG2-K110N-H 0.960 126.249 8.776 295272 ?-?-? 0.568 126.298 8.632 333746 ?-?-? 8.432 126.301 8.433 11551044 ?-?-? 0.864 126.325 8.439 2140609 L44QD1-N-H 0.907 126.338 8.439 2846130 E142H-A144N-H 8.265 126.451 8.775 183936 I140QD1-A144N-H 0.823 126.554 8.777 254529 R143H-A144N-H 11.740 126.566 8.777 398717 K180H-E179N-H 8.619 126.834 9.007 129831 L2QD2-E179N-H 0.567 126.846 9.007 299101 E178H-E179N-H 8.422 126.893 9.008 107813 L2QD1-E179N-H 0.691 126.893 9.006 255658 E179H-N-H 9.012 126.923 9.005 1354042 I3H-E179N-H 8.750 126.928 9.006 702203 ?-?-? 0.798 127.084 9.101 122407 F139QD-I156N-H 6.758 127.088 9.101 153415 V153QG1-I156N-H 0.634 127.102 9.100 181320 I156H-N-H 9.099 127.105 9.100 1720854 L136QD2-I156N-H 0.359 127.109 9.101 168584 L169QD1-I156N-H 0.565 127.111 9.100 272112 A137H-I156N-H 8.900 127.112 9.101 746731 I155H-I156N-H 7.053 127.112 9.101 244066 I156QD1-N-H 0.135 127.114 9.101 144243 ?-?-? -0.178 127.734 9.504 980641 V172QG2-W123NE1-HE1 0.992 127.735 9.505 166051 W123HE1-NE1-HE1 9.504 127.744 9.505 2909495 V27QG1-W123NE1-HE1 0.662 127.744 9.505 806354 L127QD2-W123NE1-HE1 0.265 127.746 9.505 506083 ?-?-? 0.556 127.801 9.505 180576 L2QD2-N-H 0.570 127.922 8.933 248420 ?-?-? 8.787 127.927 8.934 257776 ?-?-? 8.932 127.927 8.931 2041829 L2QD1-N-H 0.684 127.963 8.934 226176 G163H-V161N-H 8.596 128.000 8.958 561597 T164H-V161N-H 7.707 128.002 8.959 732377 V161QG2-N-H 0.836 128.011 8.959 1548414 V166H-V161N-H 9.523 128.030 8.959 198596 ?-?-? 8.960 128.051 8.957 2740689 ?-?-? 0.940 128.051 8.957 752384 ?-?-? 0.870 128.051 8.959 1357028 M79H-N-H 8.929 128.633 8.930 2397170 L136QD2-Y158N-H 0.357 128.783 8.885 154110 F139QD-M79N-H 6.775 128.788 8.927 170783 I140H-M79N-H 9.314 128.789 8.927 130152 F138H-M79N-H 8.456 128.793 8.929 283807 Y158QD-N-H 6.941 128.795 8.884 595253 ?-?-? 6.870 128.797 8.924 181599 Y158HB2-N-H 2.915 128.799 8.884 363392 Y158HB3-N-H 2.761 128.803 8.884 361398 Y158QE-N-H 6.601 128.805 8.885 301090 R159H-Y158N-H 7.626 128.834 8.882 128323 M79H-N-H 8.927 128.850 8.929 2312347 Y158H-N-H 8.895 128.863 8.885 970269 E83H-A85N-H 7.417 129.314 8.984 102036 A85H-N-H 8.983 129.321 8.985 1652959 ?-?-? 7.179 129.322 8.985 122061 ?-?-? 0.673 129.326 8.984 113133 S86H-A85N-H 8.429 129.332 8.984 492525 M87H-A85N-H 7.967 129.333 8.984 199453 ?-?-? 6.999 129.335 8.985 162846 ?-?-? 0.578 129.431 8.814 88146 F139QD-E78N-H 6.757 129.446 8.816 226470 V77QG2-E78N-H 0.944 129.454 8.815 1725933 F139QE-E78N-H 7.077 129.457 8.815 193003 E78H-N-H 8.814 129.459 8.815 2868695 ?-?-? 0.796 129.466 8.816 275302 I140H-E78N-H 9.316 129.476 8.814 86810 V77H-E78N-H 9.453 129.482 8.816 121981 D24H-N-H 9.442 129.486 9.445 863387 L26H-D24N-H 7.977 129.488 9.444 187819 V27H-D24N-H 7.627 129.490 9.444 135969 V23QG2-D24N-H 0.882 129.491 9.445 990340 D25H-D24N-H 8.841 129.497 9.446 599458 F139HZ-E78N-H 7.136 129.503 8.813 145881 V71QG2-E78N-H -0.120 129.518 8.816 84810 V23QG1-D24N-H 0.810 129.542 9.445 566689 V161H-V166N-H 8.955 129.577 9.523 177774 E165H-V166N-H 8.610 129.577 9.524 200398 V166H-N-H 9.524 129.579 9.524 1833070 R159H-V166N-H 7.633 129.587 9.525 395437 ?-?-? 0.941 129.588 9.525 1113454 V161QG2-V166N-H 0.852 129.635 9.524 627877 Y28QD-V23N-H 6.722 129.662 9.380 87977 L26H-V23N-H 7.976 129.671 9.385 288294 V23QG1-N-H 0.799 129.684 9.385 1291708 V27H-V23N-H 7.628 129.685 9.385 391897 V23H-N-H 9.388 129.687 9.386 1250765 L22QD1-V23N-H 0.060 129.690 9.385 845153 ?-?-? 0.667 129.698 9.387 144528 V27QG2-V23N-H -0.176 129.699 9.385 159375 L22H-V23N-H 8.626 129.704 9.385 87816 V23QG2-N-H 0.879 129.720 9.385 574930 ?-?-? 0.904 129.830 9.156 122967 ?-?-? 0.554 129.855 9.158 300346 G32H-L169N-H 8.550 129.862 9.157 176526 L169H-N-H 9.156 129.875 9.157 949714 F30QD-L169N-H 7.158 129.875 9.158 131339 F30H-L169N-H 9.537 129.876 9.158 309318 F30HB2-L169N-H 2.715 129.880 9.159 144949 I70QD1-L169N-H 0.211 129.886 9.157 281260 F30HB3-L169N-H 2.658 129.894 9.159 122486 L22QD2-K173N-H 0.762 130.543 8.118 77604 V27QG1-K173N-H 0.646 130.577 8.120 147424 ?-?-? 7.290 130.581 8.124 87392 E174H-K173N-H 9.183 130.588 8.120 225909 K173H-N-H 8.121 130.588 8.120 810936 V172QG1-K173N-H 1.309 130.589 8.121 328306 V172QG2-K173N-H 0.984 130.600 8.121 329312 ?-?-? -0.174 130.601 8.120 146255 L22QD1-K173N-H 0.054 130.603 8.119 88292 A175H-K173N-H 7.427 130.653 8.124 98520 Y28H-K173N-H 9.398 130.696 8.126 102346 L72QD1-D69N-H 0.526 131.497 9.377 217581 K33H-D69N-H 8.856 131.500 9.377 726357 V35QG1-D69N-H 0.916 131.501 9.376 673217 I70H-D69N-H 8.949 131.505 9.377 508213 D69H-N-H 9.376 131.507 9.376 1444057 ?-?-? 8.399 131.508 9.377 103808 V35QG2-D69N-H 0.696 131.510 9.376 832775 V35H-D69N-H 9.130 131.513 9.376 232134 V71H-D69N-H 6.106 131.525 9.376 129119 V71QG2-D69N-H -0.115 131.551 9.373 77889 ?-?-? 0.571 131.971 9.296 257293 F139QD-A154N-H 6.752 132.000 9.294 125933 F139HB3-A154N-H 2.578 132.000 9.296 78041 V153QG1-A154N-H 0.652 132.014 9.294 503036 A154H-N-H 9.295 132.024 9.294 1340933 I155H-A154N-H 7.049 132.026 9.295 102938 V153QG2-A154N-H -0.247 132.026 9.291 179228 L171QD2-A154N-H 0.962 132.027 9.294 188479 F139H-A154N-H 9.060 132.036 9.294 231516 L76QD2-A154N-H 0.833 132.042 9.293 229888 F139HB2-A154N-H 2.857 132.058 9.298 80160 F138QD-A154N-H 6.866 132.084 9.296 89912 ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 'all H' 2 C Caliphatic 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 F95QD-I92CD1-QD1 7.303 11.342 0.801 468383 V124QG2-I92CD1-QD1 1.303 11.357 0.800 904557 ?-?-? 6.669 11.358 0.801 365798 F95QE-I92CD1-QD1 7.159 11.363 0.802 512051 I92QD1-CD1-QD1 0.800 11.373 0.799 4129222 I155QD1-I92CD1-QD1 1.182 11.386 0.803 285639 V124QG1-I92CD1-QD1 1.005 11.389 0.798 717062 F139HZ-I156CD1-QD1 7.139 11.685 0.136 310800 V71H-I156CD1-QD1 6.105 11.707 0.138 172383 ?-?-? 7.072 11.709 0.136 391782 F139QD-I156CD1-QD1 6.757 11.713 0.137 289414 I156QD1-CD1-QD1 0.135 11.714 0.137 7812426 ?-?-? 9.087 11.715 0.135 164713 V71QG2-I156CD1-QD1 -0.115 11.717 0.137 954198 L169QD1-I156CD1-QD1 0.573 11.717 0.137 1725662 V71QG1-I156CD1-QD1 0.788 11.717 0.137 660859 I68QD1-I156CD1-QD1 0.686 11.718 0.137 1106377 L171QD2-I156CD1-QD1 0.932 11.720 0.137 232201 Y28QD-I176CD1-QD1 6.723 11.850 0.771 181075 Y4QD-I176CD1-QD1 6.372 11.854 0.771 168802 I176QD1-CD1-QD1 0.773 11.861 0.772 3740893 Q152HE22-I176CD1-QD1 6.208 11.864 0.770 140409 L171QD1-I176CD1-QD1 0.599 11.879 0.770 762766 L171QD2-I176CD1-QD1 0.976 11.884 0.770 1124787 ?-?-? 9.172 11.894 0.771 148919 I42QD1-CD1-QD1 0.823 12.470 0.822 38212056 ?-?-? 8.433 12.471 0.822 361536 ?-?-? 0.562 12.774 0.768 1130529 ?-?-? 0.601 12.779 0.766 1515688 I3QD1-CD1-QD1 0.768 12.784 0.767 12620163 I68H-CD1-QD1 8.889 13.100 0.686 300854 ?-?-? 6.948 13.103 0.685 228555 I68QD1-CD1-QD1 0.686 13.105 0.685 8684695 I156QD1-I68CD1-QD1 0.135 13.105 0.685 814514 V71QG2-I68CD1-QD1 -0.116 13.107 0.685 478773 ?-?-? 6.601 13.111 0.685 372353 F139HZ-I68CD1-QD1 7.144 13.112 0.685 213861 F139QE-I68CD1-QD1 7.075 13.112 0.685 220837 V99QG1-I7CD1-QD1 0.302 13.271 -0.217 189649 ?-?-? 7.134 13.274 -0.215 212306 V99QG2-I7CD1-QD1 0.428 13.286 -0.216 305392 I7QD1-CD1-QD1 -0.220 13.289 -0.216 4613274 F8HZ-I7CD1-QD1 6.655 13.304 -0.215 148708 I140QD1-CD1-QD1 0.813 13.418 0.808 12129739 ?-?-? 8.795 13.433 0.809 244819 ?-?-? 0.945 13.437 0.808 1178329 E178H-I177CD1-QD1 8.420 13.625 0.843 124907 I177QD1-CD1-QD1 0.844 13.633 0.843 27956284 F116HZ-I120CD1-QD1 6.901 14.169 0.985 295993 V99QG1-I120CD1-QD1 0.299 14.171 0.984 263474 L26QD2-I120CD1-QD1 0.602 14.178 0.986 942047 V172QG1-I120CD1-QD1 1.306 14.183 0.986 1372772 V99QG2-I120CD1-QD1 0.428 14.186 0.983 153493 ?-?-? 7.292 14.189 0.984 809168 ?-?-? 0.986 14.191 0.981 10238025 ?-?-? 7.184 14.200 0.982 502719 F116QE-I100CD1-QD1 7.280 14.285 0.952 418434 F116QD-I100CD1-QD1 7.178 14.285 0.953 431692 ?-?-? 0.957 14.311 0.957 12916474 I100H-CD1-QD1 8.563 14.329 0.954 257907 V113QG1-I100CD1-QD1 1.154 14.330 0.954 777740 ?-?-? 7.436 14.536 0.215 109429 I70QD1-CD1-QD1 0.213 14.564 0.215 2528068 F30H-I70CD1-QD1 9.536 14.564 0.217 197704 F30QD-I70CD1-QD1 7.162 14.566 0.217 163142 ?-?-? 8.555 14.567 0.217 239206 ?-?-? 0.548 14.568 0.215 655557 F30HB2-I70CD1-QD1 2.717 14.572 0.215 228618 L169H-I70CD1-QD1 9.158 14.574 0.217 171743 L128QD2-I155CD1-QD1 0.662 15.394 1.186 285143 ?-?-? 6.943 15.407 1.182 188232 L136QD2-I155CD1-QD1 0.344 15.414 1.184 182497 ?-?-? 1.016 15.415 1.186 217738 ?-?-? 6.518 15.419 1.186 148157 L136QD1-I155CD1-QD1 0.525 15.423 1.186 291333 L127QD1-I155CD1-QD1 -0.200 15.424 1.185 720389 L127QD2-I155CD1-QD1 0.265 15.425 1.185 412379 ?-?-? 1.309 15.425 1.186 216462 I92QD1-I155CD1-QD1 0.806 15.426 1.187 265251 I155QD1-CD1-QD1 1.184 15.429 1.184 2996733 ?-?-? 7.160 15.430 1.184 544663 V36H-V35CG2-QG2 8.403 18.324 0.695 1041434 V35H-CG2-QG2 9.128 18.327 0.695 1512118 V35QG1-CG2-QG2 0.914 18.331 0.695 2959626 V35QG2-CG2-QG2 0.697 18.332 0.695 6623467 L72QD1-V35CG2-QG2 0.522 18.333 0.695 1496034 ?-?-? 9.404 19.215 -0.174 351336 L26QD2-V27CG2-QG2 0.595 19.215 -0.174 2175916 V23QG1-V27CG2-QG2 0.810 19.232 -0.174 373480 ?-?-? 0.989 19.233 -0.173 1325515 V27H-CG2-QG2 7.627 19.234 -0.174 427665 L26H-V27CG2-QG2 7.977 19.234 -0.173 255971 V27QG2-CG2-QG2 -0.173 19.235 -0.173 6849124 V27QG1-CG2-QG2 0.651 19.236 -0.173 3179145 V172QG1-V27CG2-QG2 1.304 19.236 -0.173 277088 L171H-V27CG2-QG2 8.755 19.237 -0.174 181845 W123HE1-V27CG2-QG2 9.505 19.252 -0.173 714199 V64H-CG2-QG2 7.950 20.409 0.858 1348559 E65H-V64CG2-QG2 8.804 20.415 0.857 417556 ?-?-? 8.958 20.450 0.818 969517 D160H-V161CG2-QG2 8.606 20.460 0.816 343337 Y91QD-V153CG2-QG2 6.750 20.732 -0.247 265030 V153H-CG2-QG2 8.036 20.734 -0.248 241460 Y91QE-V153CG2-QG2 6.677 20.735 -0.249 265066 ?-?-? 7.162 20.737 -0.251 126051 V153QG1-CG2-QG2 0.659 20.751 -0.248 904157 V153QG2-CG2-QG2 -0.249 20.753 -0.249 2311914 I140QD1-V153CG2-QG2 0.803 20.755 -0.246 249187 ?-?-? 6.528 20.756 -0.250 278781 F139QD-V71CG2-QG2 6.757 20.756 -0.117 213592 F138QD-V153CG2-QG2 6.846 20.767 -0.250 273749 F139HZ-V71CG2-QG2 7.131 20.789 -0.116 236536 F139QE-V71CG2-QG2 7.074 20.799 -0.116 279369 V71QG1-CG2-QG2 0.786 20.801 -0.117 1571219 L76QD1-V71CG2-QG2 0.574 20.801 -0.117 990403 V71QG2-CG2-QG2 -0.117 20.807 -0.117 2087645 V71H-CG2-QG2 6.106 20.808 -0.117 431034 I156QD1-V71CG2-QG2 0.136 20.810 -0.117 552513 L72H-V71CG2-QG2 8.170 20.819 -0.116 212329 I68H-V71CG2-QG2 8.897 20.841 -0.118 168675 F139HZ-V71CG1-QG1 7.151 20.938 0.785 386333 ?-?-? 3.957 20.961 0.898 289046 F139QD-V71CG1-QG1 6.754 20.966 0.788 419704 F139QE-V71CG1-QG1 7.074 20.979 0.785 530617 I156QD1-V71CG1-QG1 0.136 20.984 0.781 207346 ?-?-? 0.567 20.989 0.785 767115 V71H-CG1-QG1 6.108 20.989 0.785 312340 V71QG2-CG1-QG1 -0.117 20.996 0.782 1109623 S126H-V125CG1-QG1 7.446 21.146 0.975 416429 W123HE1-L127CD2-QD2 9.510 21.147 0.265 516848 ?-?-? 8.893 21.150 0.358 200210 F133QD-L136CD2-QD2 7.167 21.152 0.357 225104 L136QD1-CD2-QD2 0.518 21.154 0.357 1836566 L136QD2-CD2-QD2 0.355 21.155 0.357 7067445 ?-?-? 0.354 21.155 0.264 874763 ?-?-? 0.250 21.155 0.358 1312168 ?-?-? 0.659 21.158 0.358 144202 L136H-CD2-QD2 6.979 21.159 0.356 382134 I155QD1-L136CD2-QD2 1.175 21.170 0.358 144951 ?-?-? 0.973 21.174 0.666 647510 V125H-CG1-QG1 7.912 21.175 0.972 559893 F133QD-L127CD2-QD2 7.154 21.188 0.265 287309 L171H-V27CG1-QG1 8.750 21.191 0.665 607088 L127QD2-CD2-QD2 0.265 21.195 0.265 5586254 L127H-CD2-QD2 7.824 21.197 0.264 152672 V124QG2-L127CD2-QD2 1.305 21.198 0.263 180110 I155QD1-L127CD2-QD2 1.180 21.200 0.265 341582 L127QD1-CD2-QD2 -0.198 21.201 0.265 1262226 L136QD1-L127CD2-QD2 0.519 21.201 0.264 799805 ?-?-? 8.148 21.201 0.266 135293 V27QG2-CG1-QG1 -0.171 21.202 0.666 1570851 W123HE1-V27CG1-QG1 9.504 21.202 0.665 737743 W123HE1-L127CD2-QD2 9.510 21.206 0.265 506897 Y28H-V27CG1-QG1 9.415 21.208 0.665 622002 V27QG1-CG1-QG1 0.664 21.213 0.665 6856638 Y28QD-V27CG1-QG1 6.726 21.214 0.666 224937 V27H-CG1-QG1 7.624 21.225 0.664 151746 E65H-V64CG1-QG1 8.806 21.361 0.850 1389096 V64H-CG1-QG1 7.950 21.403 0.848 653506 V113H-CG2-QG2 7.794 21.716 0.969 1094829 D112H-V113CG2-QG2 7.560 21.723 0.970 556642 D114H-V113CG2-QG2 8.829 21.723 0.969 717726 V113QG2-CG2-QG2 0.970 21.755 0.968 9970145 V113QG1-CG2-QG2 1.148 21.755 0.968 3589046 L22QD1-CD1-QD1 0.060 21.813 0.060 5584211 L22QD2-CD1-QD1 0.762 21.813 0.060 2932589 ?-?-? 6.723 21.817 0.060 586681 V27H-L22CD1-QD1 7.627 21.817 0.060 540532 L26H-L22CD1-QD1 7.976 21.823 0.060 510094 ?-?-? 9.391 21.862 0.060 1022333 D25H-L22CD1-QD1 8.844 21.864 0.059 276630 ?-?-? 1.140 21.867 1.025 814691 L128QD2-V124CG1-QG1 0.678 21.867 1.025 440125 I92QD1-V124CG1-QG1 0.805 21.867 1.025 1727948 V125H-V124CG1-QG1 7.915 21.876 1.024 286445 F95QE-V124CG1-QG1 7.158 21.887 1.024 386558 I92QD1-V124CG1-QG1 0.832 21.890 1.026 1634379 V124H-CG1-QG1 8.757 21.890 1.025 398482 V124QG1-CG1-QG1 1.024 21.891 1.025 7260288 V124QG2-CG1-QG1 1.303 21.892 1.025 2414008 F138QD-V153CG1-QG1 6.859 21.916 0.658 453593 V99QG2-V172CG1-QG1 0.430 21.916 1.297 191226 ?-?-? 7.155 21.917 0.658 207301 ?-?-? 6.528 21.922 0.658 330973 V153QG2-CG1-QG1 -0.242 21.925 0.657 517181 E174H-V172CG1-QG1 9.190 21.926 1.306 271360 ?-?-? 6.761 21.936 0.659 307380 V35QG1-CG1-QG1 0.917 21.954 0.916 10822140 D69H-V35CG1-QG1 9.379 21.954 0.918 778877 V172QG1-CG1-QG1 1.305 21.955 1.304 1227985 V35QG2-CG1-QG1 0.696 21.956 0.915 2751886 K173H-V172CG1-QG1 8.120 21.957 1.305 161240 ?-?-? 7.291 21.959 1.305 540351 A175H-V172CG1-QG1 7.420 21.960 1.305 247227 A154H-V153CG1-QG1 9.297 21.962 0.658 286621 ?-?-? 0.986 21.963 1.304 1547445 V35H-CG1-QG1 9.127 21.965 0.918 922931 F95QE-V172CG1-QG1 7.182 21.965 1.305 344769 F116HZ-V172CG1-QG1 6.901 21.966 1.304 194370 V99QG1-V172CG1-QG1 0.293 21.967 1.295 245964 V36H-V35CG1-QG1 8.406 21.969 0.917 698527 F139H-V153CG1-QG1 9.062 21.974 0.659 158989 F138H-V153CG1-QG1 8.444 21.975 0.659 155949 L72QD2-CD2-QD2 0.744 22.287 0.743 15666541 L72QD1-CD2-QD2 0.520 22.288 0.743 3438742 I68H-L72CD2-QD2 8.897 22.288 0.743 248906 L72H-CD2-QD2 8.172 22.294 0.743 152224 V71H-L72CD2-QD2 6.101 22.294 0.744 124633 G67H-L72CD2-QD2 8.405 22.314 0.741 192377 D114H-V113CG1-QG1 8.831 22.434 1.150 371429 V113H-CG1-QG1 7.794 22.443 1.150 371753 V113QG1-CG1-QG1 1.149 22.497 1.149 8860740 ?-?-? 0.969 22.508 1.149 3633786 C181H-L182CD2-QD2 8.615 22.774 0.828 269430 V172QG1-V99CG1-QG1 1.304 22.916 0.300 283327 F116HZ-V99CG1-QG1 6.900 22.965 0.299 217388 ?-?-? 8.571 22.981 0.299 319161 V99QG1-CG1-QG1 0.298 22.985 0.299 4084282 F95QE-V99CG1-QG1 7.166 22.985 0.300 344742 F95QD-V99CG1-QG1 7.288 22.986 0.300 425293 V99QG2-CG1-QG1 0.430 22.987 0.300 1168151 ?-?-? 0.981 22.988 0.300 476883 V125QG1-CG2-QG2 0.977 23.031 1.129 5150994 V125QG2-CG2-QG2 1.130 23.033 1.129 14837641 V124QG2-V125CG2-QG2 1.284 23.034 1.129 559969 L128QD1-V125CG2-QG2 0.821 23.039 1.129 349896 V125H-CG2-QG2 7.912 23.053 1.129 1466955 V124H-V125CG2-QG2 8.757 23.053 1.128 329280 S126H-V125CG2-QG2 7.447 23.062 1.129 603171 L76QD1-CD2-QD2 0.577 23.112 0.847 1805517 I155QD1-L128CD2-QD2 1.143 23.178 0.678 238112 V124QG2-L128CD2-QD2 1.304 23.182 0.676 254866 V124QG1-L128CD2-QD2 1.021 23.191 0.679 762356 L128QD2-CD2-QD2 0.679 23.197 0.679 7308226 L128QD1-CD2-QD2 0.822 23.197 0.679 2593496 ?-?-? 7.166 23.201 0.679 813898 ?-?-? 6.964 23.202 0.679 661877 L128H-CD2-QD2 7.295 23.203 0.680 290378 L136QD1-L128CD2-QD2 0.531 23.229 0.678 350246 I176QD1-L171CD2-QD2 0.802 23.237 0.954 862557 ?-?-? 6.731 23.238 0.955 164609 ?-?-? 0.583 23.241 0.954 2178015 Q152HE22-L171CD2-QD2 6.208 23.246 0.962 152971 ?-?-? 0.596 23.262 1.000 1016009 V172QG1-CG2-QG2 1.306 23.316 0.982 1074171 F95QD-V172CG2-QG2 7.299 23.324 0.983 620803 ?-?-? 0.862 23.375 0.858 59292772 F116QE-L26CD1-QD1 7.284 23.533 0.996 577417 F116HZ-L26CD1-QD1 6.904 23.593 1.002 169731 L26QD1-CD1-QD1 0.999 23.599 1.001 6257993 F116QD-L26CD1-QD1 7.187 23.602 1.001 508658 L26QD2-CD1-QD1 0.598 23.639 1.003 2373666 I120H-L26CD1-QD1 9.229 23.653 1.006 189096 Y4QD-L2CD2-QD2 6.367 23.812 0.566 141744 L2QD1-CD2-QD2 0.690 23.836 0.567 4401738 ?-?-? 8.617 23.845 0.566 308994 L2QD2-CD2-QD2 0.566 23.867 0.567 20073478 I3H-L2CD2-QD2 8.754 23.870 0.567 269581 ?-?-? 8.578 23.992 0.429 573425 V99QG2-CG2-QG2 0.428 23.994 0.429 2388095 ?-?-? 7.305 23.996 0.430 454942 V99QG1-CG2-QG2 0.297 23.997 0.429 1259795 F95QE-V99CG2-QG2 7.146 24.007 0.429 567010 ?-?-? 0.979 24.009 0.429 336968 ?-?-? 6.653 24.009 0.430 219651 V172QG1-V99CG2-QG2 1.307 24.063 0.429 213095 ?-?-? 7.157 24.434 1.300 277499 V125QG2-V124CG2-QG2 1.149 24.436 1.300 445538 V124QG2-CG2-QG2 1.303 24.438 1.302 6958553 W123H-V124CG2-QG2 8.069 24.438 1.301 293053 ?-?-? 7.441 24.441 1.303 153005 V124QG1-CG2-QG2 1.021 24.442 1.301 2508919 V124H-CG2-QG2 8.756 24.442 1.302 943616 ?-?-? 0.573 24.443 0.575 17996310 ?-?-? 0.811 24.445 1.301 838918 V125H-V124CG2-QG2 7.910 24.447 1.301 318336 F139HB2-L76CD1-QD1 2.869 24.455 0.581 161209 G122H-V124CG2-QG2 7.561 24.462 1.302 115066 L76QD2-CD1-QD1 0.838 24.463 0.577 3046652 ?-?-? 2.586 24.472 0.577 214414 V71H-L76CD1-QD1 6.108 24.472 0.578 197989 F139QD-L76CD1-QD1 6.753 24.488 0.577 453393 L171QD2-L169CD1-QD1 0.954 24.530 0.575 1610057 V71QG2-L76CD1-QD1 -0.114 24.535 0.578 397937 M170H-L169CD1-QD1 9.564 24.539 0.575 1229230 I155H-L169CD1-QD1 7.044 24.541 0.575 894850 ?-?-? 1.304 24.551 -0.201 336056 F133QD-L127CD1-QD1 7.160 24.551 -0.200 354927 I156QD1-L169CD1-QD1 0.139 24.554 0.575 967885 V124QG1-L127CD1-QD1 1.019 24.557 -0.201 247874 L127QD2-CD1-QD1 0.265 24.559 -0.201 1074083 L127QD1-CD1-QD1 -0.200 24.563 -0.201 2800250 I155QD1-L127CD1-QD1 1.181 24.567 -0.201 452140 L136QD1-L127CD1-QD1 0.517 24.576 -0.202 242408 ?-?-? 0.813 24.583 -0.201 151648 L2QD2-CD1-QD1 0.579 24.903 0.690 3605699 L2QD1-CD1-QD1 0.686 24.919 0.690 13488541 E179H-L2CD1-QD1 8.989 24.935 0.690 135727 I3H-L2CD1-QD1 8.751 24.965 0.689 137749 ?-?-? 0.905 25.208 0.522 715602 ?-?-? 0.732 25.240 0.521 3320004 V71H-L72CD1-QD1 6.099 25.245 0.522 105426 L72QD1-CD1-QD1 0.520 25.248 0.521 6588808 ?-?-? 8.402 25.258 0.521 472278 ?-?-? 8.901 25.338 0.521 328135 V35H-L72CD1-QD1 9.129 25.339 0.521 319801 D25H-L22CD2-QD2 8.841 25.975 0.756 184566 L22QD1-CD2-QD2 0.061 25.979 0.757 1625053 L22QD2-CD2-QD2 0.758 25.982 0.757 7671804 Y28QE-L22CD2-QD2 6.726 25.983 0.757 343922 V27H-L22CD2-QD2 7.626 25.987 0.757 121259 L26H-L22CD2-QD2 7.976 25.992 0.756 136725 V27QG2-L26CD2-QD2 -0.172 25.996 0.602 535461 L136QD2-CD1-QD1 0.354 25.999 0.519 982913 L22H-CD2-QD2 8.629 26.036 0.756 105775 L127QD2-L136CD1-QD1 0.260 26.053 0.520 601068 L136H-CD1-QD1 7.001 26.083 0.521 316037 ?-?-? 7.168 26.100 0.521 407341 ?-?-? 0.596 26.111 0.598 4425877 ?-?-? 0.991 26.134 0.599 1721228 V27QG2-L26CD2-QD2 -0.169 26.304 0.594 266602 L169QD2-CD2-QD2 0.533 26.346 0.523 4435642 Y28QD-L171CD1-QD1 6.730 26.346 0.603 180711 ?-?-? 0.965 26.350 0.602 1385868 I176QD1-L171CD1-QD1 0.782 26.356 0.602 404289 V71QG1-L169CD2-QD2 0.818 26.374 0.525 309368 L171QD2-L169CD2-QD2 0.959 26.402 0.525 671774 V125QG2-L128CD1-QD1 1.126 26.472 0.821 275467 A129H-L128CD1-QD1 7.158 26.480 0.821 206762 V124QG1-L128CD1-QD1 1.022 26.488 0.821 948416 L128QD2-CD1-QD1 0.678 26.494 0.821 1189170 L128QD1-CD1-QD1 0.822 26.497 0.822 4017315 V124QG2-L128CD1-QD1 1.298 26.504 0.820 263013 ?-?-? 0.591 26.721 0.987 298104 L13QD2-CD1-QD1 0.825 26.780 0.988 845777 ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details 'pseudo 4D' loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 15N-15N-1H NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 N N 3 H HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; Assignment w1 w2 w3 Data Height L13N-S14N-H 122.388 99.573 6.857 644211 ?-?-? 99.586 99.581 6.855 738079 Y4N-S14N-H 123.502 99.583 6.871 199144 Q121N-G122N-H 120.914 104.302 7.552 1852452 ?-?-? 104.292 104.312 7.552 3918467 W123N-G122N-H 125.181 104.326 7.552 2434025 V124N-G122N-H 119.260 104.328 7.552 1069522 V125N-G122N-H 116.984 104.330 7.551 425247 V77N-G141N-H 121.777 104.694 8.609 177299 ?-?-? 104.690 104.718 8.603 1793003 N150N-G151N-H 110.194 105.458 8.685 1983383 E149N-G151N-H 122.351 105.465 8.686 171682 ?-?-? 105.450 105.471 8.686 3960176 D162N-G163N-H 126.107 105.889 8.567 1114092 V161N-G163N-H 127.967 105.889 8.567 1211502 ?-?-? 105.885 105.895 8.567 4833565 T164N-G163N-H 117.231 105.902 8.567 2364535 ?-?-? 105.996 106.016 7.700 2623804 E146N-G147N-H 116.470 106.024 7.700 1584954 A145N-G147N-H 122.147 106.028 7.700 731506 A148N-G147N-H 125.573 106.029 7.700 1772398 ?-?-? 108.005 108.014 8.657 4355192 E39N-G40N-H 124.225 108.019 8.657 968467 E41N-G40N-H 120.200 108.019 8.657 1582234 ?-?-? 108.493 108.480 8.471 607696 D69N-G67N-H 131.435 109.288 8.383 221432 ?-?-? 109.364 109.368 8.386 8908543 R37N-G67N-H 124.910 109.373 8.384 310540 V35N-G67N-H 119.287 109.374 8.386 2045739 ?-?-? 121.629 109.384 8.386 1308217 ?-?-? 109.554 109.464 8.533 9869918 S60N-G59N-H 115.785 109.500 8.532 533406 D58N-G59N-H 121.601 109.503 8.534 1695153 E149N-N150N-H 122.258 110.033 8.533 693867 ?-?-? 114.463 110.181 8.533 296980 G151N-N150N-H 105.440 110.186 8.535 2686365 ?-?-? 110.151 110.243 8.554 6315606 A129N-L128N-H 123.969 110.320 7.294 2056453 L127N-L128N-H 121.927 110.388 7.293 1602593 S126N-L128N-H 114.340 110.426 7.293 892775 ?-?-? 110.429 110.436 8.498 16693969 ?-?-? 110.438 110.437 7.293 3994638 A55N-G54N-H 123.462 110.453 8.497 1097616 E53N-G54N-H 121.729 110.477 8.493 946720 L136N-K134N-H 117.305 110.749 7.295 667158 R132N-K134N-H 120.053 110.826 7.294 521388 N135N-K134N-H 118.321 110.854 7.295 936459 Y82N-E83N-H 119.427 112.110 7.388 444542 ?-?-? 112.138 112.140 7.390 1425577 D84N-E83N-H 117.733 112.162 7.390 1104602 V77N-I140N-H 121.558 112.497 9.305 968829 F139N-I140N-H 120.530 112.503 9.320 200795 ?-?-? 112.502 112.507 9.304 1692840 E78N-I140N-H 129.314 112.529 9.304 162399 ?-?-? 112.768 112.755 7.460 1169191 K75N-H74N-H 116.449 112.785 7.474 1306741 L76N-H74N-H 114.201 112.820 7.460 671520 N73N-H74N-H 117.036 112.824 7.474 1200107 M87N-S86N-H 124.322 112.864 8.409 1080132 A85N-S86N-H 129.311 112.874 8.409 1125388 ?-?-? 112.877 112.886 8.410 2128201 F88N-S86N-H 121.297 112.886 8.410 431142 K89N-S86N-H 117.848 112.901 8.411 347866 D16N-S17N-H 116.144 113.062 7.265 406106 F18N-S17N-H 120.315 113.075 7.267 486912 ?-?-? 113.117 113.127 7.265 945359 N106N-N107N-H 115.862 113.841 8.012 1376339 ?-?-? 113.824 113.854 7.999 3895220 K105N-N107N-H 122.133 113.865 7.998 729006 E104N-N107N-H 118.492 113.865 8.003 255593 R108N-N107N-H 116.382 113.880 7.999 2169253 L169N-G32N-H 129.793 113.991 8.528 363087 K33N-G32N-H 116.769 114.027 8.529 284362 ?-?-? 114.063 114.068 8.529 9596266 N73N-L76N-H 117.192 114.154 7.742 428026 ?-?-? 114.152 114.157 7.729 3812484 K75N-L76N-H 116.406 114.164 7.729 1319941 H74N-L76N-H 112.706 114.178 7.729 569051 ?-?-? 123.515 114.208 8.529 885045 F133N-D131N-H 121.682 114.253 8.530 533397 K134N-D131N-H 110.823 114.259 8.532 324349 R132N-D131N-H 120.085 114.261 8.530 1669392 N150ND2-ND2-HD21 114.298 114.303 7.430 4610448 W123N-S126N-H 125.236 114.307 7.429 251690 ?-?-? 110.316 114.350 7.433 702745 V125N-S126N-H 116.970 114.356 7.433 1540406 L127N-S126N-H 121.981 114.360 7.433 1381501 V124N-S126N-H 119.220 114.364 7.431 470336 A129N-S126N-H 123.958 114.369 7.434 301951 ?-?-? 114.537 114.535 8.826 5613370 V27N-D25N-H 118.947 114.541 8.826 881591 D24N-D25N-H 129.532 114.541 8.825 1279582 L26N-D25N-H 116.285 114.545 8.826 1445222 ?-?-? 115.056 115.053 8.143 367650 ?-?-? 115.192 115.205 8.335 6983971 A51N-S50N-H 125.393 115.233 8.334 421213 ?-?-? 115.677 115.625 7.240 2593128 K105N-N106N-H 122.102 115.633 7.239 1403186 N107N-N106N-H 113.735 115.637 7.240 1763383 E104N-N106N-H 118.444 115.639 7.238 630121 R108N-N106N-H 116.371 115.641 7.255 791025 M103N-N106N-H 120.164 115.655 7.240 330519 G59N-S60N-H 109.508 115.809 8.246 800776 ?-?-? 115.789 115.811 8.245 3493263 D61N-S60N-H 122.207 115.842 8.248 447694 ?-?-? 115.937 115.943 8.846 829183 ?-?-? 117.672 115.991 8.848 971464 ?-?-? 120.682 116.033 8.848 543217 S17N-D16N-H 113.131 116.128 8.969 345780 L2N-D16N-H 127.851 116.131 8.969 504145 ?-?-? 120.346 116.136 8.969 193273 ?-?-? 116.127 116.137 8.970 1159360 I70N-V71N-H 120.981 116.189 6.090 540049 L72N-V71N-H 117.353 116.190 6.089 893708 ?-?-? 116.258 116.202 6.092 1182157 K173N-E174N-H 130.436 116.326 9.168 360277 D25N-L26N-H 114.540 116.327 7.959 1152235 V23N-L26N-H 129.610 116.329 7.960 759987 V27N-L26N-H 118.957 116.335 7.960 1378676 ?-?-? 116.336 116.338 7.960 2484650 N107N-R108N-H 113.844 116.350 7.666 2178828 ?-?-? 116.547 116.351 9.170 884810 ?-?-? 116.326 116.362 7.666 6546608 L76N-K75N-H 114.171 116.365 7.502 1411054 I176N-E174N-H 123.466 116.373 9.175 264759 K105N-R108N-H 122.320 116.378 7.666 549255 H74N-K75N-H 112.810 116.385 7.502 951756 ?-?-? 116.459 116.436 7.524 4039484 A145N-E146N-H 122.116 116.468 7.531 1601353 A148N-E146N-H 125.582 116.475 7.532 1149483 G147N-E146N-H 105.998 116.479 7.531 1589163 V35N-K33N-H 119.249 116.790 8.834 240061 T9N-D11N-H 108.668 116.806 7.908 160106 ?-?-? 116.823 116.833 8.837 5339306 I70N-K33N-H 120.896 116.833 8.836 841870 D69N-K33N-H 131.349 116.841 8.837 1808356 G32N-K33N-H 114.055 116.874 8.836 227723 ?-?-? 121.798 116.883 8.834 368861 L127N-V125N-H 122.206 116.915 7.901 530863 L76N-N73N-H 114.173 116.921 8.710 269186 ?-?-? 116.841 116.923 7.419 1689132 ?-?-? 116.995 116.924 8.712 2554126 I176N-A175N-H 123.438 116.926 7.419 1194166 ?-?-? 116.956 116.933 7.899 3063711 H74N-N73N-H 112.809 116.937 8.713 742502 S126N-V125N-H 114.364 116.965 7.897 1038707 K75N-N73N-H 116.410 116.971 8.723 1579701 I70N-N73N-H 121.140 116.972 8.708 183680 V124N-V125N-H 119.232 116.976 7.897 953426 W123N-V125N-H 125.185 116.979 7.896 411539 L128N-V125N-H 110.438 116.980 7.897 226361 K119N-K118N-H 119.487 117.127 7.713 2010969 I120N-K118N-H 121.273 117.136 7.713 1042184 ?-?-? 117.210 117.187 7.702 8973607 G163N-T164N-H 105.891 117.241 7.693 2506176 V161N-T164N-H 127.963 117.242 7.693 2451258 ?-?-? 126.068 117.259 7.693 905099 T9N-D10N-H 108.641 117.281 8.210 205445 V166N-T164N-H 129.616 117.282 7.690 231943 N135N-L136N-H 118.326 117.323 6.984 1253463 ?-?-? 117.341 117.334 6.970 3473736 K134N-L136N-H 110.858 117.339 6.969 490690 N135ND2-L136N-H 114.085 117.343 6.970 206099 A115N-K117N-H 121.329 117.485 8.470 614327 K118N-K117N-H 117.358 117.490 8.470 1926905 F116N-K117N-H 119.109 117.491 8.470 897155 H74N-L72N-H 112.796 117.505 8.147 260062 I70N-L72N-H 121.221 117.518 8.165 595229 V71N-L72N-H 116.246 117.539 8.153 1360831 K97N-N98N-H 117.590 117.602 8.167 5661333 V99N-N98N-H 122.345 117.623 8.172 1212099 N98ND2-N-H 111.213 117.673 8.172 331797 V99N-K97N-H 122.387 117.689 7.147 681077 N98N-K97N-H 117.662 117.694 7.146 5388614 K94N-K97N-H 120.742 117.708 7.148 416447 ?-?-? 111.351 117.710 7.154 182951 ?-?-? 117.720 117.728 7.269 4098800 M96N-K97N-H 115.964 117.730 7.146 893481 Y82N-D84N-H 119.465 117.734 7.267 356702 E83N-D84N-H 112.177 117.736 7.268 1467488 M87N-K89N-H 124.351 117.854 8.896 248372 ?-?-? 117.838 117.871 8.897 1070047 A90N-K89N-H 120.796 117.891 8.897 861308 ?-?-? 125.904 118.268 8.735 697665 ?-?-? 118.298 118.337 7.936 2471524 K134N-N135N-H 110.857 118.353 7.934 895382 ?-?-? 114.186 118.354 7.937 336344 L136N-N135N-H 117.394 118.365 7.935 1702987 ?-?-? 118.380 118.382 8.749 4297914 N107N-E104N-H 113.742 118.420 8.759 270088 N106N-E104N-H 115.718 118.435 8.758 474297 M103N-E104N-H 120.075 118.437 8.756 1798234 K105N-E104N-H 122.072 118.450 8.758 1274299 ?-?-? 119.304 118.496 7.560 2174247 A115N-D112N-H 121.386 118.529 7.545 343737 ?-?-? 118.725 118.532 7.546 4197454 V113N-D112N-H 123.751 118.537 7.546 1603894 K110N-D112N-H 126.051 118.541 7.546 594814 D109N-D112N-H 122.561 118.552 7.547 288930 I100N-D101N-H 122.006 118.657 8.598 1752277 ?-?-? 118.639 118.659 8.599 4051001 H102N-D101N-H 120.314 118.667 8.599 1892638 D114N-F116N-H 119.343 118.887 7.874 548784 A115N-F116N-H 121.357 118.907 7.861 782781 ?-?-? 118.993 118.916 7.861 1137478 ?-?-? 118.944 118.919 7.613 2548131 V23N-V27N-H 129.637 118.928 7.614 898703 ?-?-? 117.367 118.930 7.863 634673 D25N-V27N-H 114.548 118.939 7.614 591405 L26N-V27N-H 116.335 118.944 7.613 1399309 ?-?-? 128.796 118.950 8.442 473431 ?-?-? 118.964 118.972 8.447 2439010 ?-?-? 111.846 119.015 8.440 429998 ?-?-? 119.069 119.085 8.663 547864 V64N-H63N-H 120.287 119.108 8.665 1254407 S126N-V124N-H 114.316 119.135 8.745 346148 K110N-A111N-H 126.056 119.162 8.818 1861126 ?-?-? 119.221 119.212 8.740 2335699 R143N-E142N-H 122.367 119.216 8.257 760054 G122N-V124N-H 104.324 119.217 8.740 539000 W123N-V124N-H 125.181 119.219 8.739 1196020 A144N-E142N-H 126.464 119.227 8.257 316810 V125N-V124N-H 116.984 119.234 8.740 925277 ?-?-? 119.148 119.255 8.819 8800734 G67N-V35N-H 109.375 119.296 9.113 1636711 ?-?-? 119.297 119.304 9.111 3844905 D69N-V35N-H 131.352 119.310 9.110 308517 ?-?-? 121.886 119.317 8.273 804318 V36N-V35N-H 121.140 119.329 9.112 607523 V113N-D114N-H 123.759 119.334 8.820 2184811 K118N-D114N-H 117.163 119.427 8.823 257777 A115N-D114N-H 121.360 119.430 8.822 1653015 ?-?-? 119.420 119.431 8.289 30062162 A51N-E52N-H 125.417 119.453 8.290 568424 ?-?-? 119.458 119.453 8.391 2817554 L171N-E29N-H 118.206 119.531 8.914 222857 K118N-K119N-H 117.183 119.555 8.530 2029527 D84N-Y82N-H 117.777 119.557 6.732 287710 G122N-K119N-H 104.260 119.563 8.533 260872 N80N-Y82N-H 119.310 119.620 6.722 371714 ?-?-? 119.620 119.626 8.925 6804364 Y28N-E29N-H 125.842 119.626 8.918 380857 E83N-Y82N-H 112.155 119.635 6.722 298520 V23N-E29N-H 129.633 119.655 8.916 344629 K21N-E29N-H 123.081 119.666 8.918 1356092 ?-?-? 121.319 119.679 8.518 2049613 A55N-E56N-H 123.477 119.876 8.503 1109635 ?-?-? 119.865 119.884 8.504 30756970 ?-?-? 120.073 119.981 8.692 4056397 E104N-M103N-H 118.486 119.997 8.688 1738514 K105N-M103N-H 122.071 120.005 8.689 737147 N135N-R132N-H 118.307 120.015 7.772 216307 ?-?-? 120.047 120.022 8.745 1827649 N106N-M103N-H 115.683 120.063 8.685 201918 E179N-I3N-H 126.805 120.064 8.732 1082382 K130N-R132N-H 123.753 120.066 7.772 286976 F133N-R132N-H 121.643 120.075 7.769 635327 K134N-R132N-H 110.806 120.080 7.771 524860 ?-?-? 120.074 120.081 7.771 1625603 D131N-R132N-H 114.255 120.084 7.770 1135892 ?-?-? 123.311 120.147 8.736 185610 E65N-V64N-H 124.936 120.200 7.936 1104981 K38N-E41N-H 123.873 120.204 7.965 1621553 ?-?-? 120.196 120.212 7.948 16519590 I42N-E41N-H 123.096 120.215 7.966 1300156 G40N-E41N-H 108.012 120.216 7.965 1393684 S17N-F18N-H 113.058 120.319 7.009 360186 I100N-H102N-H 122.024 120.407 7.879 834692 D101N-H102N-H 118.596 120.422 7.880 2113917 M103N-H102N-H 120.310 120.444 7.879 3873734 ?-?-? 115.995 120.475 7.047 378826 K93N-K94N-H 120.500 120.481 7.047 4817886 ?-?-? 122.081 120.483 7.048 272761 A154N-F139N-H 131.905 120.488 9.045 346593 I140N-F139N-H 112.450 120.502 9.041 179098 ?-?-? 122.089 120.506 7.543 662863 ?-?-? 120.498 120.513 9.042 681355 K97N-K94N-H 117.650 120.520 7.048 378047 M96N-K93N-H 116.057 120.568 7.546 238968 K89N-A90N-H 117.858 120.629 7.517 902286 ?-?-? 120.609 120.631 8.274 10609872 D61N-E62N-H 122.257 120.674 8.273 669393 L169N-F30N-H 129.821 120.800 9.517 532871 ?-?-? 120.756 120.836 9.518 769059 ?-?-? 120.931 120.844 7.418 4417352 K119N-Q121N-H 119.403 120.845 7.418 989136 G122N-Q121N-H 104.302 120.851 7.417 1892932 W123N-Q121N-H 125.176 120.853 7.418 1060543 K118N-Q121N-H 117.125 120.861 7.420 463243 V71N-I70N-H 116.362 120.898 8.943 1066480 ?-?-? 120.880 120.902 8.942 3128204 D69N-I70N-H 131.361 120.905 8.942 1151445 ?-?-? 120.671 120.929 8.761 974562 N73N-I70N-H 117.270 120.960 8.961 616262 R37N-V36N-H 125.054 120.999 8.404 438878 M96N-F95N-H 115.891 121.008 8.767 291871 V43N-V36N-H 125.802 121.033 8.390 939876 I7N-F8N-H 121.062 121.035 9.121 665799 A90N-Y91N-H 120.768 121.079 7.787 861452 ?-?-? 117.699 121.088 8.767 274242 ?-?-? 109.309 121.118 8.388 343183 Y91N-F88N-H 121.260 121.195 8.488 1091107 F8N-I7N-H 121.152 121.203 7.566 2017088 W123N-I120N-H 125.146 121.334 9.221 282387 ?-?-? 121.349 121.360 7.935 4509415 K118N-I120N-H 117.184 121.360 9.218 747057 M87N-F88N-H 124.352 121.363 8.476 335117 Q121N-I120N-H 121.205 121.364 9.219 3030920 K119N-I120N-H 119.490 121.365 9.218 1279613 ?-?-? 119.257 121.375 7.935 2606986 V113N-A115N-H 123.740 121.381 7.933 679370 ?-?-? 117.379 121.384 7.935 712718 G122N-I120N-H 104.327 121.385 9.218 582076 ?-?-? 119.897 121.467 8.885 213429 D69N-I68N-H 131.414 121.472 8.878 213790 ?-?-? 121.450 121.480 8.364 32298968 L72N-I68N-H 117.445 121.492 8.879 353132 ?-?-? 121.477 121.499 8.877 8897717 G67N-I68N-H 109.362 121.509 8.877 613229 V71N-I68N-H 116.293 121.527 8.878 330204 V35N-I68N-H 119.280 121.534 8.874 254162 E78N-V77N-H 129.454 121.542 9.435 230571 I140N-V77N-H 112.511 121.548 9.437 934130 ?-?-? 121.564 121.564 9.434 2132537 G59N-D58N-H 109.491 121.607 8.332 1231754 E52N-E53N-H 119.410 121.624 8.364 1558858 D131N-F133N-H 114.229 121.624 8.746 229489 K134N-F133N-H 110.832 121.665 8.743 357036 G54N-E53N-H 110.428 121.761 8.372 835050 E65N-R66N-H 124.963 121.810 8.530 1589814 G67N-R66N-H 109.379 121.829 8.530 1317028 ?-?-? 121.833 121.848 8.530 22088906 H102N-I100N-H 120.267 121.910 8.532 931082 D101N-I100N-H 118.633 121.952 8.533 1394769 ?-?-? 121.939 121.957 7.026 4703174 M170N-I155N-H 125.894 121.964 7.026 1175943 V125N-L127N-H 116.971 121.975 7.806 515885 A129N-L127N-H 123.956 121.998 7.808 583713 S126N-L127N-H 114.369 122.008 7.807 1256950 ?-?-? 121.991 122.008 7.807 1878745 L128N-L127N-H 110.313 122.012 7.808 1210021 D69N-H34N-H 131.308 122.063 8.788 242398 A144N-A145N-H 126.373 122.081 8.784 622718 ?-?-? 122.066 122.082 8.785 14499553 V35N-H34N-H 119.289 122.083 8.786 473128 E104N-K105N-H 118.426 122.089 8.487 1573283 G147N-A145N-H 106.010 122.104 8.786 398737 E146N-A145N-H 116.541 122.110 8.785 1315535 ?-?-? 115.675 122.127 8.483 1621456 N107N-K105N-H 113.813 122.133 8.486 795726 E62N-D61N-H 120.495 122.245 8.471 1371956 ?-?-? 122.290 122.316 8.491 17340274 N150N-E149N-H 110.185 122.365 8.491 893920 G151N-E149N-H 105.607 122.376 8.491 325568 S14N-L13N-H 99.573 122.387 8.370 656246 E142N-R143N-H 119.245 122.412 11.716 469726 A145N-R143N-H 122.332 122.414 11.714 1056385 A144N-R143N-H 126.471 122.433 11.712 564808 ?-?-? 122.477 122.464 8.216 13273265 N98N-V99N-H 117.745 122.469 8.567 1206107 D11N-D6N-H 116.790 122.483 8.857 236032 ?-?-? 122.522 122.537 8.859 3103086 ?-?-? 124.299 122.592 8.860 226160 D112N-D109N-H 118.687 122.619 8.928 407629 R108N-D109N-H 116.329 122.627 8.929 222993 ?-?-? 122.612 122.634 8.928 11106445 K110N-D109N-H 126.007 122.673 8.926 275077 ?-?-? 115.303 122.679 8.926 217742 V43N-I42N-H 125.831 122.961 8.417 1483870 ?-?-? 122.944 122.963 8.417 25380932 E41N-I42N-H 120.220 122.967 8.417 912957 ?-?-? 122.928 122.977 8.505 5664898 L22N-K21N-H 125.756 123.041 8.507 638179 ?-?-? 123.049 123.059 9.038 2053942 I177N-K5N-H 124.629 123.064 9.038 1091777 E29N-K21N-H 119.675 123.074 8.506 1781487 I3N-C181N-H 120.211 123.179 8.583 359291 V23N-K21N-H 129.670 123.194 8.514 189146 G32N-K31N-H 113.947 123.283 8.587 228106 ?-?-? 123.419 123.379 7.976 1789884 ?-?-? 126.051 123.382 8.579 408456 A175N-I176N-H 116.874 123.389 7.975 1313503 R159N-D160N-H 125.104 123.423 8.591 269657 ?-?-? 123.435 123.456 8.595 18038046 ?-?-? 129.605 123.468 8.593 334588 V161N-D160N-H 127.961 123.474 8.598 542619 ?-?-? 123.478 123.499 8.080 30767036 G54N-A55N-H 110.430 123.503 8.081 1055913 E56N-A55N-H 119.847 123.510 8.080 1285650 D131N-K130N-H 114.245 123.515 8.727 851102 S14N-Y4N-H 99.547 123.555 7.800 203997 D109N-V113N-H 122.435 123.608 7.796 266951 R159N-T168N-H 125.367 123.738 9.076 484967 ?-?-? 123.719 123.748 9.061 1725010 A115N-V113N-H 121.385 123.751 7.778 400477 E157N-T168N-H 125.890 123.753 9.062 1120065 ?-?-? 123.760 123.772 7.780 1674843 ?-?-? 119.090 123.774 7.779 1759597 D112N-V113N-H 118.600 123.777 7.783 1562490 E41N-K38N-H 120.191 123.836 8.730 1442488 ?-?-? 123.843 123.851 8.730 10812080 G40N-K38N-H 107.998 123.861 8.730 220966 R37N-K38N-H 125.182 123.906 8.730 656096 L127N-A129N-H 121.945 123.992 7.125 1138323 L128N-A129N-H 110.313 123.994 7.124 2789821 ?-?-? 123.970 123.998 7.125 7948573 ?-?-? 114.334 124.003 7.125 594350 G40N-E39N-H 108.023 124.326 8.910 550702 ?-?-? 124.312 124.327 7.952 1531834 F88N-M87N-H 121.240 124.333 7.951 533302 S86N-M87N-H 112.872 124.348 7.951 854471 A85N-M87N-H 129.299 124.377 7.953 404915 K89N-M87N-H 117.863 124.386 7.951 489236 E41N-E39N-H 120.232 124.436 8.911 368251 K5N-I177N-H 123.084 124.611 9.160 1045570 ?-?-? 124.639 124.632 9.161 2670855 ?-?-? 124.859 124.833 8.940 8340898 G67N-R37N-H 109.343 124.839 8.923 269867 V36N-R37N-H 121.102 124.878 8.923 713857 V64N-E65N-H 120.210 124.989 8.796 745945 ?-?-? 124.961 124.991 8.795 14346314 R66N-E65N-H 121.781 125.006 8.794 907285 ?-?-? 121.080 125.169 8.365 260022 Q121N-W123N-H 120.905 125.181 8.050 871751 S126N-W123N-H 114.398 125.183 8.050 239397 ?-?-? 125.179 125.190 8.052 3955352 G122N-W123N-H 104.301 125.191 8.052 1972966 V124N-W123N-H 119.213 125.192 8.053 1648090 V125N-W123N-H 116.979 125.193 8.054 576071 L44N-A45N-H 126.452 125.212 8.363 886689 ?-?-? 125.199 125.215 8.362 12816541 V166N-R159N-H 129.529 125.219 7.618 1330781 ?-?-? 125.208 125.221 7.619 4262230 ?-?-? 123.634 125.235 7.619 521911 ?-?-? 125.241 125.273 10.030 612894 E52N-A51N-H 119.428 125.421 8.215 1164826 ?-?-? 125.419 125.426 8.887 5030832 S50N-A51N-H 115.159 125.443 8.215 415062 ?-?-? 125.447 125.466 8.210 8972188 I156N-A137N-H 127.019 125.468 8.885 1475129 ?-?-? 122.204 125.589 8.199 701663 G147N-A148N-H 106.007 125.590 8.197 1607101 E146N-A148N-H 116.471 125.591 8.196 1006831 E29N-L22N-H 119.670 125.792 8.613 270333 I42N-V43N-H 122.921 125.817 8.467 1033018 V36N-V43N-H 121.016 125.827 8.467 1049768 ?-?-? 125.831 125.831 8.467 20787844 ?-?-? 129.603 125.866 8.607 687081 K5N-E178N-H 122.935 125.898 8.424 284659 ?-?-? 125.921 125.935 9.549 4632854 I155N-M170N-H 121.934 125.943 9.549 932342 L171N-Y28N-H 118.310 125.965 9.394 524008 ?-?-? 125.944 125.967 8.605 26471556 ?-?-? 125.931 125.975 9.394 1065043 T168N-E157N-H 123.717 125.993 8.996 1024305 ?-?-? 125.973 126.003 8.997 4814964 C181N-K180N-H 123.252 126.015 8.613 956928 T164N-E165N-H 117.238 126.036 8.598 495320 ?-?-? 126.049 126.067 8.759 7958036 ?-?-? 126.064 126.082 10.085 2011367 T164N-D162N-H 117.219 126.093 9.044 514967 A111N-K110N-H 119.079 126.097 8.760 2234494 C181N-L182N-H 123.740 126.116 8.760 388431 V161N-D162N-H 127.933 126.127 9.046 445980 G163N-D162N-H 105.905 126.130 9.045 1004454 V36N-L44N-H 121.036 126.242 8.424 491602 I177N-E178N-H 124.826 126.255 8.422 547099 ?-?-? 126.227 126.257 8.420 36808756 ?-?-? 122.271 126.438 8.763 1194928 E146N-A144N-H 116.472 126.453 8.762 263356 ?-?-? 126.804 126.832 8.990 2939671 I3N-E179N-H 120.044 126.833 8.990 1048447 I155N-I156N-H 121.909 126.996 9.085 250246 ?-?-? 127.024 127.032 9.084 3976123 A137N-I156N-H 125.481 127.036 9.084 1849188 ?-?-? 127.683 127.692 9.489 6901772 D16N-L2N-H 116.344 127.836 8.936 265132 ?-?-? 126.161 127.947 8.941 453567 ?-?-? 127.944 127.953 8.936 6110480 T164N-V161N-H 117.223 127.981 8.943 1421462 V166N-V161N-H 129.526 127.982 8.942 404980 G163N-V161N-H 105.871 127.992 8.943 683506 D160N-V161N-H 123.437 128.006 8.943 367738 ?-?-? 118.952 128.782 8.911 556336 ?-?-? 128.784 128.788 8.911 5593940 R159N-Y158N-H 125.292 128.810 8.873 303654 I140N-M79N-H 112.384 128.837 8.912 259561 ?-?-? 129.286 129.299 8.968 3624558 S86N-A85N-H 112.850 129.323 8.969 816987 M87N-A85N-H 124.314 129.329 8.969 398946 D84N-A85N-H 117.847 129.366 8.968 295523 V77N-E78N-H 121.664 129.411 8.799 249439 ?-?-? 129.424 129.439 8.799 6310972 D25N-D24N-H 114.551 129.474 9.429 1204726 I140N-E78N-H 112.447 129.482 8.802 207280 V23N-D24N-H 129.510 129.489 9.426 1591356 L26N-D24N-H 116.290 129.504 9.429 338622 V27N-D24N-H 118.909 129.529 9.428 288718 V161N-V166N-H 127.952 129.547 9.510 289163 R159N-V166N-H 125.257 129.554 9.510 748299 E165N-V166N-H 125.928 129.557 9.523 294963 ?-?-? 129.556 129.558 9.509 3515636 D160N-V166N-H 123.476 129.627 9.513 179833 L22N-V23N-H 125.642 129.639 9.370 255331 L26N-V23N-H 116.313 129.644 9.370 575822 V27N-V23N-H 118.972 129.645 9.371 721198 ?-?-? 129.639 129.651 9.370 2662878 G32N-L169N-H 114.004 129.794 9.140 310000 ?-?-? 125.879 129.807 9.142 200858 ?-?-? 129.804 129.820 9.141 2149582 F30N-L169N-H 120.787 129.832 9.141 607444 K31N-L169N-H 123.364 129.865 9.143 239233 ?-?-? 130.455 130.465 8.105 1500690 E174N-K173N-H 116.452 130.468 8.106 553564 Y28N-K173N-H 125.791 130.494 8.106 201662 K33N-D69N-H 116.807 131.348 9.360 1574126 ?-?-? 131.361 131.369 9.360 3098440 I70N-D69N-H 120.935 131.375 9.360 1142401 V35N-D69N-H 119.327 131.382 9.362 445231 F139N-A154N-H 120.505 131.877 9.279 428886 ?-?-? 131.906 131.903 9.279 2767202 ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details 'pseudo 4D' loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 13C-13C-1H NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Cmethyl 2 C Cmethyl 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 L127CD2-I92CD1-QD1 20.973 11.245 0.804 211672 ?-?-? 11.271 11.267 0.800 5415368 V124CG1-I92CD1-QD1 21.830 11.271 0.801 525186 I155CD1-I92CD1-QD1 15.393 11.274 0.800 233639 V124CG2-I92CD1-QD1 24.413 11.280 0.801 1048145 ?-?-? 12.533 11.283 0.803 224202 I120CD1-I92CD1-QD1 14.126 11.289 0.802 289112 ?-?-? 23.132 11.294 0.801 299346 ?-?-? 11.660 11.655 0.135 13022166 I68CD1-I156CD1-QD1 13.071 11.660 0.135 1351978 V71CG1-I156CD1-QD1 20.846 11.661 0.135 1403865 L169CD1-I156CD1-QD1 24.482 11.664 0.135 1998460 ?-?-? 21.928 11.667 0.135 475321 I70CD1-I156CD1-QD1 14.519 11.678 0.135 281544 L169CD2-I156CD1-QD1 26.348 11.686 0.136 290709 L171CD2-I176CD1-QD1 23.200 11.858 0.770 642359 ?-?-? 11.859 11.874 0.771 4133437 L171CD1-I176CD1-QD1 26.435 11.883 0.770 693796 L44CD2-I42CD1-QD1 23.327 12.374 0.820 462136 ?-?-? 24.156 12.410 0.822 485927 V35CG1-I42CD1-QD1 21.951 12.413 0.821 982841 V35CG2-I42CD1-QD1 18.294 12.419 0.822 505143 ?-?-? 12.429 12.434 0.822 80189232 ?-?-? 20.818 12.439 0.822 807596 ?-?-? 27.123 12.562 0.838 229783 ?-?-? 21.258 12.742 0.766 430616 ?-?-? 12.749 12.753 0.766 19527144 ?-?-? 13.507 12.755 0.764 1042619 ?-?-? 24.466 12.765 0.766 435914 ?-?-? 21.736 13.047 0.683 509076 ?-?-? 22.105 13.050 0.684 333201 L169CD1-I68CD1-QD1 24.510 13.068 0.684 713282 I156CD1-I68CD1-QD1 11.659 13.068 0.685 1575179 ?-?-? 13.067 13.075 0.684 14894326 ?-?-? 20.797 13.076 0.685 811177 ?-?-? 23.266 13.086 0.685 204677 V99CG2-I7CD1-QD1 23.988 13.236 -0.215 234800 ?-?-? 13.239 13.253 -0.217 6600075 V153CG2-I140CD1-QD1 20.700 13.405 0.810 963621 ?-?-? 13.402 13.409 0.810 18406434 ?-?-? 14.266 13.507 0.803 371998 ?-?-? 15.905 13.577 0.854 272837 ?-?-? 13.590 13.593 0.844 52750108 L26CD2-I120CD1-QD1 25.940 14.121 0.989 450164 ?-?-? 21.823 14.125 0.987 786706 V172CG2-I120CD1-QD1 23.195 14.127 0.987 1273483 ?-?-? 23.530 14.127 0.987 1127604 V27CG2-I120CD1-QD1 19.178 14.132 0.988 476624 V27CG1-I120CD1-QD1 21.264 14.133 0.988 295661 ?-?-? 14.139 14.143 0.986 9060738 V124CG2-I120CD1-QD1 24.335 14.145 0.987 280076 ?-?-? 14.269 14.266 0.953 18751616 V113CG2-I100CD1-QD1 21.712 14.278 0.952 536215 V113CG1-I100CD1-QD1 22.353 14.314 0.953 358312 ?-?-? 27.057 14.338 0.953 230748 L169CD2-I70CD1-QD1 26.387 14.496 0.213 511275 ?-?-? 14.492 14.499 0.214 2691927 I156CD1-I70CD1-QD1 11.658 14.510 0.214 330236 L169CD1-I70CD1-QD1 24.497 14.523 0.215 460413 I92CD1-I155CD1-QD1 11.184 15.333 1.181 246805 L127CD1-I155CD1-QD1 24.488 15.378 1.183 942095 L136CD1-I155CD1-QD1 26.027 15.391 1.181 206992 ?-?-? 15.391 15.391 1.183 4176718 ?-?-? 21.120 15.409 1.183 595317 ?-?-? 23.055 15.422 1.182 301938 L72CD1-V35CG2-QG2 25.174 18.264 0.694 1447393 ?-?-? 20.999 18.265 0.695 495810 V35CG1-CG2-QG2 21.929 18.276 0.694 2706662 ?-?-? 18.281 18.280 0.694 6298058 I42CD1-V35CG2-QG2 12.434 18.281 0.697 308831 I120CD1-V27CG2-QG2 14.118 19.143 -0.174 353116 V27CG1-CG2-QG2 21.142 19.184 -0.174 3080262 L26CD2-V27CG2-QG2 25.933 19.186 -0.175 1191750 ?-?-? 19.182 19.188 -0.175 8514182 V172CG2-V27CG2-QG2 23.382 19.191 -0.174 788024 ?-?-? 13.608 20.293 0.850 251862 ?-?-? 20.380 20.389 0.857 36088172 V23CG2-CG1-QG1 20.471 20.408 0.819 13176569 V64CG1-CG2-QG2 21.282 20.408 0.857 7304772 ?-?-? 13.628 20.538 0.863 220236 V23CG1-CG2-QG2 20.589 20.598 0.888 65391400 ?-?-? 13.416 20.608 0.889 410585 ?-?-? 24.607 20.629 0.883 258931 V27CG2-V23CG1-QG1 19.233 20.645 0.803 247884 ?-?-? 20.751 20.683 0.801 14306924 I140CD1-V77CG1-QG1 13.464 20.708 0.942 1099742 L22CD1-V23CG1-QG1 21.808 20.714 0.799 620588 V153CG1-CG2-QG2 21.847 20.719 -0.251 736087 ?-?-? 20.708 20.730 -0.251 2179965 V71CG1-CG2-QG2 20.833 20.763 -0.118 2872074 L76CD1-V71CG2-QG2 24.451 20.765 -0.119 862059 I68CD1-V71CG2-QG2 13.053 20.770 -0.115 417347 I156CD1-V71CG2-QG2 11.646 20.777 -0.117 807996 L72CD2-V71CG2-QG2 22.109 20.778 -0.120 250715 I140CD1-V153CG2-QG2 13.575 20.798 -0.254 175478 L76CD1-V77CG1-QG1 24.539 20.831 0.938 273336 L76CD2-V71CG2-QG2 23.112 20.836 -0.118 219801 ?-?-? 20.861 20.870 0.941 35714748 V35CG2-V36CG1-QG1 18.269 20.910 0.912 443162 I68CD1-V71CG1-QG1 12.938 20.925 0.784 342173 ?-?-? 24.440 20.937 0.786 792712 I156CD1-V71CG1-QG1 11.631 20.938 0.785 725738 ?-?-? 27.004 20.947 0.909 202300 ?-?-? 22.197 20.969 0.785 793636 V35CG1-V36CG2-QG2 22.096 20.975 0.859 477032 L44CD2-V36CG1-QG1 23.325 21.006 0.912 293084 L128CD1-V125CG1-QG1 26.448 21.008 0.974 246041 ?-?-? 24.960 21.015 0.861 223734 V36CG1-CG2-QG2 20.977 21.017 0.865 42763420 I155CD1-L136CD2-QD2 15.391 21.052 0.354 164631 V36CG2-CG1-QG1 21.059 21.064 0.895 85011264 V124CG2-V125CG1-QG1 24.407 21.068 0.972 242439 ?-?-? 15.567 21.068 0.974 250661 V166CG1-CG2-QG2 21.066 21.073 0.971 23102184 ?-?-? 13.860 21.075 0.973 256529 ?-?-? 13.775 21.077 0.894 620342 V125CG2-CG1-QG1 23.014 21.090 0.972 5803718 L127CD1-L136CD2-QD2 24.492 21.095 0.356 390147 L136CD1-CD2-QD2 25.939 21.112 0.356 1462619 ?-?-? 21.109 21.115 0.356 9825884 ?-?-? 12.182 21.150 0.665 219322 L127CD1-CD2-QD2 24.475 21.155 0.265 1620330 ?-?-? 21.136 21.157 0.264 6300285 I155CD1-L127CD2-QD2 15.405 21.158 0.267 360603 V27CG2-CG1-QG1 19.189 21.163 0.665 2720134 ?-?-? 21.158 21.169 0.664 7638084 L136CD1-L127CD2-QD2 25.952 21.172 0.265 616311 L26CD2-V27CG1-QG1 25.955 21.181 0.665 355618 ?-?-? 22.204 21.186 0.836 394611 L44CD2-V36CG1-QG1 23.374 21.186 0.904 276314 V35CG2-V36CG1-QG1 18.276 21.201 0.903 292618 V172CG2-V27CG1-QG1 23.292 21.202 0.666 288620 V124CG1-L127CD2-QD2 21.984 21.209 0.260 263694 ?-?-? 12.540 21.218 0.668 222412 ?-?-? 25.004 21.312 0.839 229173 V64CG2-CG1-QG1 20.400 21.331 0.846 7353190 V36CG1-CG2-QG2 21.334 21.352 0.846 37753452 I100CD1-V113CG2-QG2 14.435 21.643 0.969 352567 V113CG1-CG2-QG2 22.371 21.681 0.968 3745668 ?-?-? 21.675 21.684 0.969 10877950 ?-?-? 21.781 21.786 0.058 5547204 L22CD2-CD1-QD1 25.918 21.789 0.058 2227349 V23CG1-L22CD1-QD1 20.845 21.811 0.058 453285 L127CD2-V124CG1-QG1 21.101 21.829 1.020 369220 L128CD2-V124CG1-QG1 23.091 21.836 1.024 1323010 V124CG2-CG1-QG1 24.400 21.839 1.025 2849596 ?-?-? 21.831 21.839 1.025 7706445 L128CD1-V124CG1-QG1 26.401 21.842 1.025 1015678 V153CG2-CG1-QG1 20.755 21.852 0.658 658202 ?-?-? 20.962 21.853 0.937 439533 ?-?-? 20.998 21.866 0.914 968768 L44CD2-V35CG1-QG1 23.323 21.885 0.915 365816 I120CD1-V172CG1-QG1 14.131 21.887 1.304 594105 ?-?-? 21.839 21.888 0.658 883526 I42CD1-V35CG1-QG1 12.391 21.892 0.915 378474 V35CG2-CG1-QG1 18.281 21.897 0.915 2934205 ?-?-? 21.894 21.899 0.915 10998678 ?-?-? 21.860 21.899 1.303 717190 L72CD1-V35CG1-QG1 25.172 21.905 0.914 530839 ?-?-? 23.185 21.907 1.305 801767 I156CD1-V153CG1-QG1 11.461 21.935 0.657 208346 V71CG2-L72CD2-QD2 20.929 22.227 0.743 1058698 ?-?-? 13.719 22.228 0.744 440398 V35CG2-L72CD2-QD2 18.268 22.229 0.743 630456 ?-?-? 22.227 22.233 0.743 19304132 L72CD1-CD2-QD2 25.189 22.235 0.743 3730132 ?-?-? 12.397 22.250 0.743 283528 V113CG2-CG1-QG1 21.687 22.373 1.150 3435297 ?-?-? 22.371 22.376 1.150 10092666 I100CD1-V113CG1-QG1 14.316 22.378 1.150 761806 L13CD1-CD2-QD2 26.635 22.603 0.830 779748 ?-?-? 11.773 22.830 0.828 272589 V99CG2-CG1-QG1 23.933 22.932 0.298 1054517 ?-?-? 22.940 22.932 0.298 3883564 ?-?-? 14.115 22.938 0.830 202436 ?-?-? 12.577 22.939 0.299 217667 ?-?-? 11.283 22.973 0.828 331656 I120CD1-V99CG1-QG1 14.140 22.975 0.300 217451 V172CG1-V99CG1-QG1 21.933 22.977 0.294 227486 ?-?-? 22.963 22.988 0.827 48582700 ?-?-? 24.770 22.991 0.827 6128442 V124CG2-V125CG2-QG2 24.401 22.998 1.126 612556 V124CG1-V125CG2-QG2 21.888 23.010 1.125 630222 ?-?-? 23.012 23.014 1.128 22921946 V125CG1-CG2-QG2 21.090 23.016 1.128 6600764 ?-?-? 15.575 23.066 1.127 416580 L128CD1-V125CG2-QG2 26.463 23.073 1.126 297945 L2CD2-L182CD2-QD2 23.859 23.114 0.819 585779 L127CD2-L128CD2-QD2 21.150 23.116 0.678 255837 ?-?-? 14.720 23.119 0.679 265257 ?-?-? 11.999 23.129 0.677 754184 ?-?-? 24.451 23.140 0.679 331542 ?-?-? 23.140 23.150 0.678 9759847 V124CG1-L128CD2-QD2 21.830 23.153 0.677 837267 L128CD1-CD2-QD2 26.390 23.157 0.678 1695544 V27CG1-L171CD2-QD2 21.034 23.200 0.939 257977 L169CD1-L171CD2-QD2 24.506 23.209 0.952 973762 ?-?-? 23.219 23.220 0.952 3602544 I176CD1-L171CD2-QD2 11.861 23.223 0.951 427978 ?-?-? 20.880 23.231 0.861 884921 ?-?-? 26.413 23.233 0.952 1183700 ?-?-? 22.531 23.241 0.851 1661388 ?-?-? 23.220 23.244 0.976 3021133 ?-?-? 21.838 23.246 0.978 802964 I120CD1-V172CG2-QG2 14.129 23.248 0.978 797618 V27CG2-V172CG2-QG2 19.178 23.256 0.979 391772 I42CD1-L44CD2-QD2 12.303 23.280 0.860 235078 ?-?-? 21.220 23.286 0.976 394193 L44CD1-CD2-QD2 24.819 23.350 0.859 9477197 ?-?-? 23.345 23.354 0.859 100941184 V35CG1-L44CD2-QD2 22.022 23.370 0.855 741936 V35CG2-L44CD2-QD2 18.304 23.392 0.861 293312 ?-?-? 21.877 23.558 1.005 408926 I120CD1-L26CD1-QD1 14.137 23.612 1.003 871788 V27CG2-L26CD1-QD1 19.191 23.623 1.004 603174 ?-?-? 23.599 23.627 1.003 6002966 L26CD2-CD1-QD1 25.934 23.642 1.004 1821320 ?-?-? 12.275 23.721 0.568 226337 ?-?-? 15.390 23.742 0.568 301888 ?-?-? 23.786 23.800 0.567 28222108 L2CD1-CD2-QD2 24.843 23.815 0.567 5332719 I7CD1-V99CG2-QG2 13.246 23.942 0.427 161660 ?-?-? 23.943 23.969 0.428 1618396 V99CG1-CG2-QG2 22.957 23.973 0.429 1121374 I120CD1-V124CG2-QG2 14.158 24.372 1.302 312211 I92CD1-V124CG2-QG2 11.302 24.379 1.302 658787 V125CG1-V124CG2-QG2 21.078 24.381 1.302 413289 V124CG1-CG2-QG2 21.837 24.389 1.302 3073104 ?-?-? 24.386 24.395 1.302 9923729 V125CG2-V124CG2-QG2 23.059 24.397 1.302 798975 L128CD1-V124CG2-QG2 26.381 24.411 1.302 261678 V153CG1-L169CD1-QD1 21.816 24.418 0.580 202296 ?-?-? 20.861 24.437 0.576 1579880 ?-?-? 23.146 24.445 0.576 2765211 I68CD1-L169CD1-QD1 13.085 24.450 0.578 365018 ?-?-? 24.476 24.479 0.574 19730128 I156CD1-L169CD1-QD1 11.661 24.482 0.575 2072645 I70CD1-L169CD1-QD1 14.493 24.486 0.575 278720 ?-?-? 24.599 24.487 -0.202 2652313 ?-?-? 26.407 24.500 0.574 2231533 ?-?-? 21.160 24.505 -0.202 1106313 I155CD1-L127CD1-QD1 15.365 24.515 -0.202 293677 ?-?-? 20.972 24.669 0.887 280997 ?-?-? 17.569 24.731 0.890 341457 ?-?-? 12.083 24.735 0.892 398156 L182CD2-CD1-QD1 22.962 24.767 0.892 5479596 L2CD1-L182CD1-QD1 24.780 24.769 0.892 49385604 ?-?-? 21.016 24.772 0.918 651861 ?-?-? 11.269 24.819 0.890 232983 L44CD2-CD1-QD1 23.348 24.826 0.922 8880630 I42CD1-L44CD1-QD1 12.248 24.826 0.922 786978 L2CD1-L182CD1-QD1 24.826 24.829 0.922 95933776 ?-?-? 17.559 24.832 0.922 1039865 ?-?-? 13.452 24.851 0.690 526508 ?-?-? 15.015 24.866 0.689 207624 L2CD2-CD1-QD1 23.790 24.878 0.690 5177238 L182CD1-L2CD1-QD1 24.849 24.881 0.691 18280984 ?-?-? 16.261 24.883 0.692 440722 ?-?-? 21.297 24.927 0.894 235304 ?-?-? 25.908 24.963 0.690 1044822 I42CD1-L72CD1-QD1 12.335 25.168 0.520 233877 ?-?-? 21.004 25.171 0.519 469509 V35CG2-L72CD1-QD1 18.274 25.184 0.520 1273972 ?-?-? 25.181 25.191 0.520 6520518 L72CD2-CD1-QD1 22.201 25.193 0.520 2858796 ?-?-? 26.037 25.238 0.519 1380875 L26CD1-CD2-QD2 23.563 25.887 0.597 737638 ?-?-? 14.442 25.900 0.759 229593 V27CG1-L26CD2-QD2 21.104 25.916 0.596 263376 ?-?-? 25.923 25.933 0.757 9476834 L22CD1-CD2-QD2 21.786 25.938 0.757 2853059 ?-?-? 21.106 25.941 0.520 1440830 V27CG2-L26CD2-QD2 19.194 25.953 0.595 575691 I120CD1-L26CD2-QD2 14.168 26.012 0.595 356550 ?-?-? 26.920 26.043 0.757 882656 L171CD2-L169CD2-QD2 23.223 26.350 0.524 415238 I156CD1-L169CD2-QD2 11.688 26.355 0.520 242567 ?-?-? 26.503 26.380 0.821 3374188 L169CD1-CD2-QD2 24.507 26.386 0.524 1132474 L171CD1-L169CD2-QD2 26.446 26.391 0.525 3229894 ?-?-? 11.908 26.425 0.604 190000 V124CG1-L128CD1-QD1 21.837 26.436 0.821 495136 L128CD2-CD1-QD1 23.116 26.444 0.821 1053984 I70CD1-L169CD2-QD2 14.497 26.465 0.524 277365 L13CD2-CD1-QD1 22.645 26.750 0.983 272978 ?-?-? 23.179 26.809 0.984 284856 ; save_ save_spectral_peak_list_5 _Saveframe_category spectral_peak_list _Details 'pseudo 4D' loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 13C-15N-1H NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C Cmethyl 2 N N 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 V125CG2-G122N-H 23.089 104.329 7.566 410637 V124CG2-G122N-H 24.413 104.350 7.568 543010 ?-?-? 22.685 104.780 8.620 796441 V161CG1-G163N-H 20.898 105.950 8.585 1020148 L72CD2-G67N-H 22.101 109.434 8.405 1184116 V36CG1-G67N-H 21.042 109.434 8.404 817439 V35CG2-G67N-H 18.330 109.436 8.405 2029179 L72CD1-G67N-H 25.226 109.439 8.405 1527844 V124CG1-L128N-H 21.946 110.342 7.309 455940 ?-?-? 24.480 110.363 7.309 423836 L128CD2-N-H 23.153 110.440 7.310 972505 L127CD2-L128N-H 21.156 110.464 7.310 936347 L136CD1-K134N-H 26.080 110.646 7.309 414831 ?-?-? 26.408 110.646 7.308 420395 V125CG2-Q121NE2-HE22 23.072 110.697 6.834 359996 V125CG2-Q121NE2-HE21 23.072 110.709 7.230 700460 V125CG1-Q121NE2-HE21 21.130 110.750 7.232 318242 ?-?-? 19.263 110.830 7.308 719690 ?-?-? 12.244 110.931 7.312 280907 L76CD1-I140N-H 24.633 112.545 9.322 589927 V77CG1-I140N-H 20.896 112.560 9.321 1393807 L76CD2-I140N-H 23.140 112.629 9.321 380458 ?-?-? 20.896 112.828 7.479 290274 ?-?-? 20.965 114.066 8.545 2486947 I70CD1-G32N-H 14.545 114.079 8.545 737765 L76CD1-N-H 24.466 114.173 7.746 710432 ?-?-? 20.955 114.217 7.748 1420373 L76CD2-N-H 23.155 114.238 7.748 791804 ?-?-? 19.272 114.274 8.547 312163 V124CG2-S126N-H 24.457 114.410 7.451 565277 V125CG1-S126N-H 21.151 114.429 7.451 1817034 ?-?-? 23.067 114.433 7.451 2119570 ?-?-? 21.933 114.451 7.449 434859 V23CG1-D25N-H 20.972 114.575 8.843 1091248 L22CD2-D25N-H 25.989 114.578 8.843 828608 L22CD1-D25N-H 21.818 114.592 8.844 957476 ?-?-? 12.683 116.050 8.867 277777 ?-?-? 19.846 116.080 8.868 284327 L72CD2-V71N-H 22.277 116.230 6.102 336698 ?-?-? 20.869 116.247 6.106 1298350 L76CD1-V71N-H 24.464 116.266 6.113 287236 I156CD1-V71N-H 11.705 116.299 6.106 286041 V27CG2-L26N-H 19.228 116.339 7.978 540510 ?-?-? 23.264 116.369 9.187 385676 V113CG2-R108N-H 21.722 116.383 7.683 544928 L76CD1-K75N-H 24.440 116.396 7.516 325504 L22CD2-L26N-H 25.982 116.400 7.976 639743 ?-?-? 20.974 116.402 7.526 566443 L22CD1-L26N-H 21.834 116.408 7.977 1325392 V172CG1-E174N-H 21.933 116.421 9.188 726035 L76CD2-K75N-H 23.214 116.440 7.518 277719 I120CD1-E174N-H 14.176 116.454 9.187 294885 ?-?-? 21.020 116.460 7.974 813971 I140CD1-E146N-H 13.462 116.511 7.548 434874 I70CD1-K33N-H 14.564 116.708 8.857 267617 V35CG1-K33N-H 21.936 116.844 8.856 794442 ?-?-? 20.913 116.875 8.855 270512 V35CG2-K33N-H 18.342 116.878 8.856 715203 V71CG2-N73N-H 20.901 116.957 8.729 561804 V172CG1-A175N-H 21.941 116.994 7.436 633390 V99CG1-A175N-H 23.141 116.995 7.437 426719 L72CD1-N73N-H 25.271 117.013 8.729 281764 V124CG1-V125N-H 21.906 117.020 7.923 759716 V125CG2-N-H 23.056 117.032 7.924 3760212 V125CG1-N-H 21.140 117.032 7.923 1639421 L72CD2-N73N-H 22.283 117.032 8.729 343146 V124CG2-V125N-H 24.445 117.038 7.923 1056703 I100CD1-K118N-H 14.250 117.126 7.730 292516 V161CG1-T164N-H 20.903 117.294 7.711 1528724 L136CD2-N-H 21.173 117.400 6.988 1023452 L136CD1-N-H 26.004 117.451 6.986 333562 I100CD1-K117N-H 14.256 117.479 8.485 366707 ?-?-? 12.485 117.507 8.487 366550 V113CG2-K117N-H 21.882 117.534 8.489 356656 V113CG1-K117N-H 22.358 117.542 8.487 374994 L72CD2-N-H 22.277 117.548 8.167 735032 ?-?-? 18.871 117.550 8.489 390342 L72CD1-N-H 25.219 117.556 8.167 474002 ?-?-? 23.662 117.574 8.489 306876 V71CG2-L72N-H 20.899 117.578 8.166 1260038 V99CG1-N98N-H 23.027 117.633 8.185 319024 V99CG2-N98N-H 24.017 117.700 8.189 710584 ?-?-? 14.267 117.746 7.165 370522 V99CG2-K97N-H 24.027 117.798 7.166 448077 ?-?-? 19.831 117.847 7.165 332076 ?-?-? 12.201 117.878 8.912 288172 ?-?-? 23.168 117.956 8.914 473345 ?-?-? 12.324 118.323 8.747 288707 V27CG2-L171N-H 19.236 118.337 8.751 552052 V27CG1-L171N-H 21.218 118.368 8.752 2269514 L171CD1-N-H 26.438 118.369 8.753 366902 ?-?-? 21.176 118.388 7.953 603844 V113CG1-E104N-H 22.413 118.481 8.774 350954 V113CG2-D112N-H 21.719 118.593 7.563 1803805 V113CG1-D112N-H 22.404 118.608 7.561 645454 V99CG2-D101N-H 23.979 118.675 8.616 329556 I100CD1-D101N-H 14.317 118.715 8.616 398641 ?-?-? 22.967 118.750 8.615 385920 V113CG1-F116N-H 22.391 118.924 7.884 350480 ?-?-? 12.503 118.949 7.884 255107 V113CG2-F116N-H 21.784 118.959 7.882 317091 ?-?-? 18.877 118.964 7.882 394129 ?-?-? 14.292 118.966 7.877 307357 L22CD1-V27N-H 21.817 118.976 7.630 1423303 V153CG2-F138N-H 20.826 118.990 8.454 259049 V153CG1-F138N-H 21.855 118.996 8.446 534131 ?-?-? 11.665 119.000 8.442 258922 V27CG1-N-H 21.028 119.004 7.630 907722 ?-?-? 26.004 119.018 7.630 605149 V27CG2-N-H 19.224 119.037 7.629 905723 V64CG2-H63N-H 20.408 119.111 8.682 469228 V125CG2-V124N-H 23.077 119.227 8.761 1086436 V77CG1-E142N-H 20.926 119.248 8.276 381600 L76CD2-E142N-H 23.134 119.263 8.275 584584 V124CG2-N-H 24.432 119.269 8.761 2624959 V124CG1-N-H 21.886 119.271 8.762 1051364 V35CG1-N-H 21.958 119.346 9.129 1608511 V35CG2-N-H 18.327 119.347 9.128 2641849 V36CG1-V35N-H 21.017 119.367 9.128 404112 L72CD1-V35N-H 25.239 119.389 9.128 622630 V113CG2-D114N-H 21.721 119.405 8.839 2522139 V113CG1-D114N-H 22.411 119.461 8.839 1498890 L26CD1-K119N-H 23.622 119.624 8.550 361924 L22CD1-E29N-H 21.751 119.686 8.933 462607 V23CG1-E29N-H 20.903 119.754 8.935 867309 ?-?-? 22.992 119.995 8.706 407864 ?-?-? 21.707 120.011 8.705 317282 L2CD2-I3N-H 23.861 120.111 8.745 744447 ?-?-? 19.274 120.124 7.787 485349 V64CG2-N-H 20.408 120.257 7.953 5385384 V64CG1-N-H 21.377 120.260 7.952 2510283 ?-?-? 14.579 120.372 7.018 326269 V99CG2-H102N-H 24.025 120.418 7.901 318502 ?-?-? 22.920 120.517 7.900 426047 V153CG1-F139N-H 21.887 120.519 9.056 413455 ?-?-? 19.842 120.542 7.057 425626 ?-?-? 24.592 120.557 9.059 505379 ?-?-? 20.885 120.567 9.060 574323 I156CD1-F139N-H 11.619 120.590 9.057 372789 V64CG2-E62N-H 20.427 120.681 8.291 347241 ?-?-? 17.319 120.716 7.529 484256 V124CG2-Q121N-H 24.442 120.863 7.431 349721 L169CD2-F30N-H 26.438 120.893 9.533 441752 I70CD1-F30N-H 14.526 120.893 9.535 382206 L26CD1-Q121N-H 23.674 120.917 7.433 291079 ?-?-? 22.028 120.958 8.962 376920 I70CD1-N-H 14.509 120.991 8.962 297524 V71CG2-I70N-H 20.892 120.999 8.959 601983 V35CG2-I70N-H 18.350 121.013 8.962 389861 I7CD1-F8N-H 13.307 121.065 9.142 356488 V35CG2-V36N-H 18.326 121.077 8.408 1210810 V35CG1-V36N-H 21.937 121.089 8.408 1210359 V36CG2-N-H 21.017 121.094 8.408 5205167 ?-?-? 17.355 121.105 7.803 309675 I7CD1-N-H 13.376 121.345 7.589 447886 L26CD1-I120N-H 23.648 121.423 9.238 603284 L26CD2-I120N-H 25.998 121.425 9.238 371464 ?-?-? 22.412 121.428 7.952 635781 I120CD1-N-H 14.188 121.438 9.237 330416 ?-?-? 18.893 121.448 7.949 377062 V113CG2-A115N-H 21.734 121.464 7.948 734639 V35CG2-I68N-H 18.341 121.503 8.892 455854 L72CD1-I68N-H 25.216 121.545 8.894 878420 V71CG2-I68N-H 20.919 121.552 8.893 1148188 I68CD1-N-H 13.120 121.553 8.889 569336 L72CD2-I68N-H 22.228 121.557 8.895 764459 L76CD2-V77N-H 23.170 121.585 9.455 339127 V77CG1-N-H 20.926 121.590 9.451 2517118 L76CD1-V77N-H 24.559 121.624 9.451 432542 ?-?-? 19.314 121.655 8.763 369412 L72CD1-R66N-H 25.250 121.859 8.549 603098 V64CG1-R66N-H 21.318 121.871 8.547 1399079 L72CD2-R66N-H 22.261 121.887 8.548 977430 V64CG2-R66N-H 20.452 121.912 8.545 637484 I155CD1-N-H 15.462 121.979 7.043 401121 I100CD1-N-H 14.298 121.995 8.553 730620 L171CD2-I155N-H 23.248 122.003 7.040 835523 ?-?-? 26.479 122.017 7.041 483329 L169CD1-I155N-H 24.539 122.019 7.042 2386362 ?-?-? 23.085 122.039 7.821 894900 I156CD1-I155N-H 11.692 122.064 7.038 350361 L127CD2-N-H 21.161 122.064 7.821 1179418 V99CG1-I100N-H 23.013 122.065 8.554 765950 L127CD1-N-H 24.484 122.071 7.824 522604 V35CG1-H34N-H 21.952 122.092 8.803 529981 ?-?-? 21.144 122.108 7.045 352957 V77CG1-A145N-H 20.909 122.140 8.802 900354 I140CD1-A145N-H 13.427 122.170 8.802 1151182 V35CG2-H34N-H 18.273 122.211 8.801 366945 ?-?-? 17.294 122.293 8.311 395827 V99CG1-N-H 22.998 122.418 8.582 806361 L13CD1-N-H 26.612 122.453 8.383 234616 V99CG2-N-H 24.007 122.542 8.583 1339019 V113CG2-D109N-H 21.696 122.627 8.946 504779 L13CD1-D6N-H 26.665 122.640 8.877 330813 ?-?-? 21.112 122.953 8.434 485289 ?-?-? 20.612 122.996 8.434 671832 ?-?-? 12.464 123.026 8.436 1093825 ?-?-? 20.846 123.067 8.526 519337 I176CD1-K5N-H 11.938 123.117 9.058 332781 I70CD1-K31N-H 14.546 123.251 8.599 410148 I3CD1-C181N-H 12.918 123.339 8.599 312588 ?-?-? 20.928 123.482 8.613 922932 V161CG2-D160N-H 20.551 123.482 8.613 838632 V172CG1-I176N-H 21.920 123.488 7.997 377871 ?-?-? 20.976 123.813 9.077 985977 V113CG2-N-H 21.722 123.818 7.795 2499350 V113CG1-N-H 22.388 123.823 7.794 1033640 ?-?-? 21.134 123.933 8.747 1841603 ?-?-? 20.644 123.944 8.748 2072338 ?-?-? 21.135 124.018 7.140 815256 L128CD2-A129N-H 23.129 124.046 7.141 806564 L128CD1-A129N-H 26.503 124.055 7.142 330610 I176CD1-I177N-H 11.856 124.719 9.180 301149 I177CD1-N-H 13.619 124.740 9.177 379549 L72CD1-R37N-H 25.244 124.951 8.940 351783 ?-?-? 21.209 124.957 8.940 4636836 V35CG2-R37N-H 18.308 124.972 8.938 346391 V64CG1-E65N-H 21.342 125.058 8.811 4043698 V64CG2-E65N-H 20.422 125.071 8.811 1644513 L26CD2-W123N-H 26.020 125.207 8.068 339319 V124CG2-W123N-H 24.441 125.245 8.069 1314987 ?-?-? 23.079 125.258 8.068 638488 ?-?-? 21.128 125.280 8.380 1156172 L44CD1-A45N-H 24.883 125.284 8.380 855507 V124CG1-W123N-H 21.899 125.294 8.068 492633 V166CG1-R159N-H 20.974 125.294 7.635 1211526 ?-?-? 23.387 125.298 8.380 875593 ?-?-? 23.262 125.314 10.048 802674 V153CG2-N-H 20.768 125.561 8.037 671080 L22CD1-N-H 21.822 125.713 8.628 707969 L22CD2-N-H 26.002 125.758 8.627 650338 I42CD1-V43N-H 12.474 125.832 8.486 352879 ?-?-? 20.623 125.894 8.486 6501735 ?-?-? 20.875 125.953 8.621 1654012 I156CD1-M170N-H 11.717 125.982 9.565 410338 L171CD2-M170N-H 23.246 125.987 9.564 485101 L169CD1-M170N-H 24.538 125.993 9.565 2962469 L169CD2-M170N-H 26.452 125.996 9.567 482428 ?-?-? 12.412 126.001 9.411 308774 V27CG1-Y28N-H 21.220 126.016 9.408 1055437 I156CD1-E157N-H 11.717 126.029 9.015 350820 L136CD2-E157N-H 21.060 126.058 9.016 933525 ?-?-? 21.147 126.073 9.564 443981 V113CG2-K110N-H 21.727 126.131 8.777 570386 I177CD1-E178N-H 13.648 126.137 8.424 529404 V161CG1-D162N-H 20.904 126.195 9.061 1517925 L2CD1-K180N-H 24.871 126.256 8.635 351767 ?-?-? 23.819 126.276 8.635 741945 L44CD1-N-H 24.872 126.319 8.438 1153728 L44CD2-N-H 23.387 126.322 8.438 1452532 V36CG2-L44N-H 21.145 126.323 8.438 4054413 ?-?-? 20.633 126.323 8.436 2233124 L2CD1-E179N-H 24.899 126.833 9.008 457283 L2CD2-E179N-H 23.846 126.913 9.009 591400 L136CD2-I156N-H 21.061 127.046 9.102 644478 L169CD1-I156N-H 24.569 127.099 9.102 535416 I156CD1-N-H 11.680 127.110 9.101 556255 L127CD1-W123NE1-HE1 24.554 127.708 9.508 464560 ?-?-? 21.186 127.746 9.507 2718133 V27CG2-W123NE1-HE1 19.220 127.750 9.507 1657670 L26CD2-W123NE1-HE1 25.984 127.782 9.505 355392 L2CD1-N-H 24.876 127.947 8.937 427013 L2CD2-N-H 23.842 127.955 8.939 505032 ?-?-? 20.864 128.040 8.961 2669210 V161CG2-N-H 20.524 128.040 8.962 2432194 L136CD2-Y158N-H 21.048 128.849 8.890 440739 ?-?-? 13.075 128.861 8.887 710329 ?-?-? 21.850 128.864 8.930 430743 ?-?-? 16.316 128.868 8.886 770966 V77CG2-E78N-H 20.737 129.513 8.817 3686122 V23CG1-D24N-H 20.972 129.551 9.448 2115967 ?-?-? 20.982 129.630 9.527 2712763 V27CG2-V23N-H 19.235 129.664 9.387 305164 V23CG1-N-H 20.802 129.708 9.388 2377913 L22CD1-V23N-H 21.826 129.716 9.388 1668654 L22CD2-V23N-H 25.972 129.733 9.389 491100 L169CD1-N-H 24.536 129.884 9.157 322924 I70CD1-L169N-H 14.530 129.899 9.159 640535 L169CD2-N-H 26.453 129.903 9.158 368716 ?-?-? 21.886 130.524 8.123 762533 V27CG1-K173N-H 21.224 130.542 8.123 373550 V172CG2-K173N-H 23.293 130.587 8.121 406639 V71CG2-D69N-H 20.894 131.401 9.379 305544 L72CD1-D69N-H 25.230 131.408 9.376 309949 V35CG1-D69N-H 21.954 131.408 9.377 1206197 V35CG2-D69N-H 18.337 131.416 9.376 1298894 ?-?-? 24.590 131.896 9.294 479627 V153CG1-A154N-H 21.906 131.914 9.298 750172 ?-?-? 23.173 131.936 9.297 329893 V153CG2-A154N-H 20.826 131.936 9.295 514047 ; save_ save_spectral_peak_list_6 _Saveframe_category spectral_peak_list _Details 'pseudo 4D' loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 15N-13C-1H NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 C Cmethyl 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 M96N-I92CD1-QD1 115.992 11.216 0.807 304457 F95N-I92CD1-QD1 120.890 11.350 0.801 466997 V71N-I156CD1-QD1 116.362 11.650 0.135 377166 ?-?-? 120.886 11.650 0.136 374594 ?-?-? 117.549 11.660 0.139 325736 L169N-I156CD1-QD1 129.752 11.673 0.134 289785 ?-?-? 125.929 11.688 0.135 494357 ?-?-? 121.359 11.688 0.137 405429 ?-?-? 122.784 11.895 0.770 384510 I42N-CD1-QD1 122.970 12.463 0.823 711400 V43N-I42CD1-QD1 125.945 12.479 0.822 336183 V71N-I68CD1-QD1 116.470 13.088 0.686 319198 I68N-CD1-QD1 121.582 13.095 0.687 750944 A145N-I140CD1-QD1 122.062 13.432 0.812 738023 E178N-I177CD1-QD1 126.056 13.617 0.842 389289 I120N-CD1-QD1 121.313 14.170 0.986 409994 V124N-I120CD1-QD1 119.110 14.192 0.985 413674 ?-?-? 116.793 14.198 0.985 352691 W123N-I120CD1-QD1 125.241 14.202 0.988 419110 I100N-CD1-QD1 121.984 14.301 0.955 664058 K117N-I100CD1-QD1 117.667 14.311 0.954 485526 D101N-I100CD1-QD1 118.780 14.313 0.955 446318 L169N-I70CD1-QD1 129.836 14.498 0.215 462586 G32N-I70CD1-QD1 114.052 14.528 0.215 495684 I70N-CD1-QD1 120.911 14.532 0.216 643837 K31N-I70CD1-QD1 123.325 14.549 0.215 333239 I155N-CD1-QD1 121.881 15.442 1.185 390128 G67N-V35CG2-QG2 109.487 18.316 0.696 1492634 V36N-V35CG2-QG2 121.186 18.323 0.694 1447072 V35N-CG2-QG2 119.310 18.327 0.695 2762358 D69N-V35CG2-QG2 131.368 18.340 0.696 975707 K33N-V35CG2-QG2 116.893 18.353 0.693 527572 R37N-V35CG2-QG2 125.105 18.367 0.695 299814 W123NE1-V27CG2-QG2 127.744 19.212 -0.175 1279610 V23N-V27CG2-QG2 129.676 19.215 -0.179 359492 V27N-CG2-QG2 118.916 19.216 -0.176 1054464 L26N-V27CG2-QG2 116.412 19.230 -0.175 667874 ?-?-? 125.705 19.241 -0.174 374756 V64N-CG2-QG2 120.274 20.400 0.858 3241618 E65N-V64CG2-QG2 125.066 20.408 0.859 1803640 V161N-CG2-QG2 128.040 20.427 0.820 1790160 T164N-V161CG2-QG2 117.341 20.469 0.820 412890 R66N-V64CG2-QG2 121.757 20.477 0.859 389429 Y28N-V23CG1-QG1 125.798 20.614 0.812 647533 ?-?-? 125.900 20.669 0.891 7017259 ?-?-? 123.006 20.695 0.801 324285 V27N-V23CG1-QG1 119.235 20.705 0.801 631641 V23N-CG1-QG1 129.652 20.707 0.803 2659350 V153N-CG2-QG2 125.606 20.724 -0.248 454816 ?-?-? 123.815 20.762 0.891 1216621 V71N-CG2-QG2 116.299 20.807 -0.117 953888 I68N-V71CG2-QG2 121.478 20.813 -0.118 632496 L72N-V71CG2-QG2 117.435 20.824 -0.119 599520 ?-?-? 129.545 20.825 0.948 3663666 I140N-V77CG1-QG1 112.602 20.903 0.942 985374 V161N-CG1-QG1 128.022 20.909 0.870 1182170 V36N-CG1-QG1 121.150 20.943 0.913 3970149 G163N-V161CG1-QG1 105.976 20.951 0.870 322915 G67N-V36CG1-QG1 109.576 20.958 0.912 387303 ?-?-? 114.170 20.963 0.896 1313276 V71N-CG1-QG1 116.398 20.966 0.788 1052409 ?-?-? 112.695 20.975 0.786 333627 L76N-V71CG1-QG1 114.230 20.982 0.786 851974 E78N-V77CG2-QG2 129.630 20.994 0.890 2485300 I68N-V71CG1-QG1 121.483 20.999 0.786 815011 L72N-V71CG1-QG1 117.438 21.017 0.785 785710 ?-?-? 116.688 21.017 0.891 449179 V35N-V36CG1-QG1 119.223 21.020 0.893 565592 ?-?-? 128.060 21.021 0.953 768342 E165N-V166CG2-QG2 125.967 21.027 0.947 517890 A137N-L136CD2-QD2 125.612 21.130 0.357 652687 S126N-V125CG1-QG1 114.378 21.134 0.974 1011561 Q121NE2-V125CG1-QG1 110.598 21.141 0.975 403517 V125N-CG1-QG1 117.073 21.156 0.973 1512469 L136N-CD2-QD2 117.494 21.171 0.358 664526 W123NE1-L127CD2-QD2 127.730 21.186 0.266 735111 Y28N-V27CG1-QG1 125.916 21.193 0.666 982033 W123NE1-V27CG1-QG1 127.730 21.196 0.665 1085321 ?-?-? 121.499 21.197 0.359 379535 L127N-CD2-QD2 121.833 21.197 0.267 532584 L171N-V27CG1-QG1 118.367 21.202 0.666 1621770 V36N-CG2-QG2 121.126 21.215 0.862 1718366 E65N-V64CG1-QG1 125.031 21.300 0.855 5385649 ?-?-? 109.487 21.337 0.861 379417 V64N-CG1-QG1 120.375 21.386 0.849 1493116 A115N-V113CG2-QG2 121.456 21.616 0.968 428457 V113N-CG2-QG2 123.780 21.713 0.970 2257682 D114N-V113CG2-QG2 119.200 21.714 0.970 2048665 D112N-V113CG2-QG2 118.671 21.714 0.970 1921718 V23N-L22CD1-QD1 129.698 21.824 0.060 1751148 D25N-L22CD1-QD1 114.564 21.825 0.061 587574 L26N-L22CD1-QD1 116.414 21.836 0.060 1154736 ?-?-? 125.819 21.837 0.059 532172 V27N-L22CD1-QD1 118.992 21.839 0.060 1207690 I176N-V172CG1-QG1 123.304 21.876 1.304 355214 W123N-V124CG1-QG1 125.166 21.880 1.023 314268 A154N-V153CG1-QG1 131.966 21.903 0.659 564642 V124N-CG1-QG1 119.234 21.904 1.027 756865 V125N-V124CG1-QG1 117.029 21.912 1.029 619781 ?-?-? 109.448 21.913 0.916 518972 V35N-CG1-QG1 119.313 21.929 0.917 1522022 D69N-V35CG1-QG1 131.377 21.935 0.916 865877 K33N-V35CG1-QG1 116.930 21.938 0.918 502621 A175N-V172CG1-QG1 116.728 21.941 1.304 804299 V36N-V35CG1-QG1 121.135 21.944 0.917 1240130 K173N-V172CG1-QG1 130.410 21.947 1.307 371805 F139N-V153CG1-QG1 120.535 21.955 0.659 391064 L128N-V124CG1-QG1 110.444 21.968 1.030 371653 L72N-CD2-QD2 117.436 22.271 0.745 693806 ?-?-? 116.545 22.271 0.747 460942 ?-?-? 121.648 22.280 0.744 948691 G67N-L72CD2-QD2 109.482 22.286 0.744 541788 ?-?-? 121.435 22.378 1.151 410762 V113N-CG1-QG1 123.787 22.438 1.151 869976 D114N-V113CG1-QG1 119.258 22.439 1.150 1314781 K117N-V113CG1-QG1 117.630 22.455 1.150 443718 ?-?-? 104.783 22.707 0.831 446411 L13N-CD2-QD2 122.221 22.771 0.832 346523 I100N-V99CG1-QG1 122.215 22.947 0.299 667408 ?-?-? 120.307 22.965 0.296 341164 N98N-V99CG1-QG1 117.538 22.971 0.300 364444 V124N-V125CG2-QG2 119.242 23.040 1.129 1161843 ?-?-? 121.948 23.041 1.128 584897 S126N-V125CG2-QG2 114.410 23.054 1.128 1527054 V125N-CG2-QG2 117.066 23.056 1.129 4284393 ?-?-? 110.671 23.066 1.128 1023955 W123N-V125CG2-QG2 125.238 23.067 1.128 428854 G122N-V125CG2-QG2 104.331 23.070 1.128 288530 L76N-CD2-QD2 114.194 23.148 0.848 633585 V77N-L76CD2-QD2 121.801 23.158 0.851 508276 A129N-L128CD2-QD2 124.111 23.165 0.678 284061 L128N-CD2-QD2 110.433 23.186 0.678 511590 ?-?-? 116.490 23.195 0.853 380345 ?-?-? 117.888 23.212 0.681 341835 L127N-L128CD2-QD2 121.782 23.215 0.681 460618 I140N-L76CD2-QD2 112.715 23.221 0.851 308226 ?-?-? 109.695 23.235 0.966 286130 I155N-L171CD2-QD2 122.077 23.236 0.956 425187 ?-?-? 125.421 23.265 0.977 889227 ?-?-? 119.338 23.267 0.852 272591 A175N-V172CG2-QG2 116.726 23.289 0.983 399743 L44N-CD2-QD2 126.171 23.370 0.860 859435 A175N-V172CG2-QG2 116.881 23.519 0.998 414720 I120N-L26CD1-QD1 121.327 23.655 1.007 683825 V27N-L26CD1-QD1 119.093 23.664 1.007 523598 ?-?-? 126.328 23.862 0.568 551553 I3N-L2CD2-QD2 120.091 23.901 0.568 455669 H102N-V99CG2-QG2 120.387 23.962 0.431 304109 V99N-CG2-QG2 122.362 23.993 0.429 1184708 N98N-V99CG2-QG2 117.743 24.015 0.431 660507 Q121N-V124CG2-QG2 120.970 24.411 1.302 292488 V124N-CG2-QG2 119.228 24.429 1.303 2758987 V125N-V124CG2-QG2 117.072 24.435 1.303 1081902 W123N-V124CG2-QG2 125.245 24.440 1.303 1092362 S126N-V124CG2-QG2 114.400 24.446 1.302 301903 ?-?-? 121.673 24.453 1.301 276859 ?-?-? 116.309 24.453 0.577 650313 G122N-V124CG2-QG2 104.274 24.455 1.303 443140 H74N-L76CD1-QD1 112.688 24.462 0.575 543408 L72N-L76CD1-QD1 117.539 24.464 0.575 387376 L76N-CD1-QD1 114.245 24.479 0.578 531825 ?-?-? 131.932 24.504 0.577 348347 I155N-L169CD1-QD1 121.937 24.524 0.575 1887217 ?-?-? 120.769 24.524 0.576 757295 M170N-L169CD1-QD1 125.946 24.545 0.575 2827709 L169N-CD1-QD1 129.776 24.559 0.575 368631 L44N-CD1-QD1 126.221 24.861 0.926 593181 K180N-L2CD1-QD1 126.498 24.944 0.693 334316 V35N-L72CD1-QD1 119.307 25.220 0.523 468410 I68N-L72CD1-QD1 121.556 25.235 0.520 809236 L72N-CD1-QD1 117.493 25.236 0.522 476595 G67N-L72CD1-QD1 109.484 25.237 0.521 1014222 R37N-L72CD1-QD1 125.025 25.239 0.521 300914 V27N-L22CD2-QD2 118.905 25.975 0.756 322418 D25N-L22CD2-QD2 114.552 25.983 0.759 369392 V23N-L22CD2-QD2 129.729 25.984 0.758 509382 L22N-CD2-QD2 125.785 25.988 0.757 408547 L26N-L22CD2-QD2 116.377 25.990 0.760 388688 M170N-L169CD2-QD2 125.944 26.368 0.524 289370 F30N-L169CD2-QD2 120.908 26.387 0.524 267037 ; save_