data_16691 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Probable 30S Ribosomal Protein PSRP-3 (Ycf65-like protein) from Synechocystis sp. (strain PCC 6803), Northeast Structural Genomics Consortium Target Target SgR46 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu G. . . 2 Janjua J. . . 3 Xiao R. . . 4 Buchwald W. A. . 5 Ciccosanti C. . . 6 Belote R. L. . 7 Everett J. K . 8 Nair R. . . 9 Acton T B. . 10 Rost B. . . 11 Montelione G. T. . stop_ _BMRB_accession_number 16691 _BMRB_flat_file_name bmr16691.str _Entry_type new _Submission_date 2010-01-22 _Accession_date 2010-01-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 783 '13C chemical shifts' 373 '15N chemical shifts' 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-25 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of Probable 30S ribosomal protein PSRP-3 (Ycf65-like protein) from Synechocystis sp. (PCC 6803), Northeast Structural Genomics Consortium Target Target SgR46' _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 Liu G. . . 2 Janjua J. . . 3 Xiao R. . . 4 Buchwald W. A. . 5 Ciccosanti C. . . 6 Belote R. L. . 7 Everett J. K . 8 Nair R. . . 9 Acton T B . 10 Rost B. . . 11 Montelione G. 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SgR46 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SgR46 $SgR46 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SgR46 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SgR46 _Molecular_mass 13318.086 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 116 _Mol_residue_sequence ; MAASTVHTSFILKVLWLDQN VAIAVDQIVGKGTSPLTSYF FWPRADAWQQLKDELEAKHW IAEADRINVLNQATEVINFW QDLKNQNKQISMAEAQGKFP EVVFSGSNLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ALA 4 SER 5 THR 6 VAL 7 HIS 8 THR 9 SER 10 PHE 11 ILE 12 LEU 13 LYS 14 VAL 15 LEU 16 TRP 17 LEU 18 ASP 19 GLN 20 ASN 21 VAL 22 ALA 23 ILE 24 ALA 25 VAL 26 ASP 27 GLN 28 ILE 29 VAL 30 GLY 31 LYS 32 GLY 33 THR 34 SER 35 PRO 36 LEU 37 THR 38 SER 39 TYR 40 PHE 41 PHE 42 TRP 43 PRO 44 ARG 45 ALA 46 ASP 47 ALA 48 TRP 49 GLN 50 GLN 51 LEU 52 LYS 53 ASP 54 GLU 55 LEU 56 GLU 57 ALA 58 LYS 59 HIS 60 TRP 61 ILE 62 ALA 63 GLU 64 ALA 65 ASP 66 ARG 67 ILE 68 ASN 69 VAL 70 LEU 71 ASN 72 GLN 73 ALA 74 THR 75 GLU 76 VAL 77 ILE 78 ASN 79 PHE 80 TRP 81 GLN 82 ASP 83 LEU 84 LYS 85 ASN 86 GLN 87 ASN 88 LYS 89 GLN 90 ILE 91 SER 92 MET 93 ALA 94 GLU 95 ALA 96 GLN 97 GLY 98 LYS 99 PHE 100 PRO 101 GLU 102 VAL 103 VAL 104 PHE 105 SER 106 GLY 107 SER 108 ASN 109 LEU 110 GLU 111 HIS 112 HIS 113 HIS 114 HIS 115 HIS 116 HIS stop_ _Sequence_homology_query_date 2010-07-17 _Sequence_homology_query_revised_last_date 2010-02-27 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 2KT9 "Solution Nmr Structure Of Probable 30s Ribosomal Protein Psrp-3 (Ycf65-Like Protein) From Synechocystis Sp. (Strain Pcc 6803), Northeast Structural Genomics Consortium Target Target Sgr46" 100.00 116 100.00 100.00 1.43e-61 DBJ BAA10474 "slr0923 [Synechocystis sp. PCC 6803]" 92.24 112 100.00 100.00 6.61e-56 REF NP_442404 "hypothetical protein slr0923 [Synechocystis sp. PCC 6803]" 92.24 112 100.00 100.00 6.61e-56 SP Q55385 "RecName: Full=Probable 30S ribosomal protein PSRP-3; AltName: Full=Ycf65-like protein" 92.24 112 100.00 100.00 6.61e-56 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 $SgR46 'Synechocystis sp. PCC 6803' 1148 Bacteria . Synechocystis 'Synechocystis sp. PCC 6803' slr0923 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $SgR46 'recombinant technology' . Escherichia coli BL21(DE3) 'pET 21-23C' BL21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.1 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SgR46 1.1 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM [10% 13C; U-100% 15N] SR232, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SgR46 0.8 mM '[U-10% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.3 mM [U-100% 13C; U-100% 15N] SR232, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SgR46 0.3 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,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 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample save_ save_3D_HNCA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH pressure 1 . atm temperature 293 . 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 . loop_ _Software_label $AutoAssign stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' '3D HCCH-TOCSY' '3D HNCA' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SgR46 _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 3 3 ALA HA H 4.34 0.03 1 2 3 3 ALA HB H 1.39 0.03 1 3 3 3 ALA CA C 52.2 0.50 1 4 3 3 ALA CB C 18.9 0.50 1 5 4 4 SER HA H 4.49 0.03 1 6 4 4 SER HB3 H 3.87 0.03 2 7 4 4 SER CA C 58.0 0.50 1 8 4 4 SER CB C 63.5 0.50 1 9 5 5 THR HA H 4.33 0.03 1 10 5 5 THR HB H 4.19 0.03 1 11 5 5 THR HG2 H 1.13 0.03 1 12 5 5 THR CA C 61.5 0.50 1 13 5 5 THR CB C 69.3 0.50 1 14 5 5 THR CG2 C 21.2 0.50 1 15 6 6 VAL H H 8.14 0.03 1 16 6 6 VAL HA H 4.10 0.03 1 17 6 6 VAL HB H 1.99 0.03 1 18 6 6 VAL HG1 H 0.84 0.03 2 19 6 6 VAL HG2 H 0.84 0.03 2 20 6 6 VAL CA C 61.8 0.50 1 21 6 6 VAL CB C 32.7 0.50 1 22 6 6 VAL CG1 C 20.7 0.50 1 23 6 6 VAL CG2 C 20.7 0.50 1 24 6 6 VAL N N 122.3 0.50 1 25 7 7 HIS H H 8.47 0.03 1 26 7 7 HIS HA H 4.68 0.03 1 27 7 7 HIS HB2 H 3.10 0.03 2 28 7 7 HIS HB3 H 3.04 0.03 2 29 7 7 HIS HD2 H 6.96 0.03 1 30 7 7 HIS CA C 56.2 0.50 1 31 7 7 HIS CB C 30.8 0.50 1 32 7 7 HIS CD2 C 120.2 0.50 1 33 7 7 HIS N N 124.7 0.50 1 34 8 8 THR H H 8.07 0.03 1 35 8 8 THR HA H 4.59 0.03 1 36 8 8 THR HB H 4.08 0.03 1 37 8 8 THR HG2 H 1.08 0.03 1 38 8 8 THR CA C 61.2 0.50 1 39 8 8 THR CB C 69.8 0.50 1 40 8 8 THR CG2 C 21.1 0.50 1 41 8 8 THR N N 118.0 0.50 1 42 9 9 SER H H 8.51 0.03 1 43 9 9 SER HA H 4.47 0.03 1 44 9 9 SER HB2 H 3.65 0.03 2 45 9 9 SER HB3 H 3.65 0.03 2 46 9 9 SER CA C 58.0 0.50 1 47 9 9 SER CB C 64.3 0.50 1 48 9 9 SER N N 118.9 0.50 1 49 10 10 PHE H H 8.17 0.03 1 50 10 10 PHE HA H 5.32 0.03 1 51 10 10 PHE HB2 H 2.82 0.03 2 52 10 10 PHE HB3 H 2.66 0.03 2 53 10 10 PHE HD1 H 7.04 0.03 3 54 10 10 PHE HD2 H 7.04 0.03 3 55 10 10 PHE HE1 H 7.25 0.03 3 56 10 10 PHE HE2 H 7.25 0.03 3 57 10 10 PHE HZ H 7.32 0.03 1 58 10 10 PHE CA C 56.6 0.50 1 59 10 10 PHE CB C 41.7 0.50 1 60 10 10 PHE CD1 C 131.1 0.50 1 61 10 10 PHE CE1 C 131.1 0.50 1 62 10 10 PHE CZ C 130.0 0.50 1 63 10 10 PHE N N 119.0 0.50 1 64 11 11 ILE H H 8.97 0.03 1 65 11 11 ILE HA H 4.57 0.03 1 66 11 11 ILE HB H 1.63 0.03 1 67 11 11 ILE HD1 H 0.77 0.03 1 68 11 11 ILE HG12 H 1.05 0.03 2 69 11 11 ILE HG13 H 1.42 0.03 2 70 11 11 ILE HG2 H 0.85 0.03 1 71 11 11 ILE CA C 58.9 0.50 1 72 11 11 ILE CB C 42.5 0.50 1 73 11 11 ILE CD1 C 13.6 0.50 1 74 11 11 ILE CG1 C 27.0 0.50 1 75 11 11 ILE CG2 C 17.6 0.50 1 76 11 11 ILE N N 120.1 0.50 1 77 12 12 LEU H H 9.16 0.03 1 78 12 12 LEU HA H 4.68 0.03 1 79 12 12 LEU HB2 H 1.18 0.03 2 80 12 12 LEU HB3 H 1.86 0.03 2 81 12 12 LEU HD1 H 0.85 0.03 2 82 12 12 LEU HD2 H 0.63 0.03 2 83 12 12 LEU HG H 1.53 0.03 1 84 12 12 LEU CA C 54.1 0.50 1 85 12 12 LEU CB C 43.1 0.50 1 86 12 12 LEU CD1 C 23.9 0.50 1 87 12 12 LEU CD2 C 25.5 0.50 1 88 12 12 LEU CG C 26.7 0.50 1 89 12 12 LEU N N 128.0 0.50 1 90 13 13 LYS H H 8.85 0.03 1 91 13 13 LYS HA H 5.15 0.03 1 92 13 13 LYS HB2 H 1.31 0.03 2 93 13 13 LYS HB3 H 1.60 0.03 2 94 13 13 LYS HD2 H 1.48 0.03 2 95 13 13 LYS HD3 H 1.48 0.03 2 96 13 13 LYS HE2 H 2.60 0.03 2 97 13 13 LYS HE3 H 2.48 0.03 2 98 13 13 LYS HG2 H 1.15 0.03 2 99 13 13 LYS HG3 H 1.15 0.03 2 100 13 13 LYS CA C 53.3 0.50 1 101 13 13 LYS CB C 33.7 0.50 1 102 13 13 LYS CD C 28.3 0.50 1 103 13 13 LYS CE C 41.1 0.50 1 104 13 13 LYS CG C 23.4 0.50 1 105 13 13 LYS N N 126.4 0.50 1 106 14 14 VAL H H 8.54 0.03 1 107 14 14 VAL HA H 5.36 0.03 1 108 14 14 VAL HB H 1.12 0.03 1 109 14 14 VAL HG1 H 0.95 0.03 2 110 14 14 VAL HG2 H 0.50 0.03 2 111 14 14 VAL CA C 59.2 0.50 1 112 14 14 VAL CB C 36.5 0.50 1 113 14 14 VAL CG1 C 22.1 0.50 1 114 14 14 VAL CG2 C 23.0 0.50 1 115 14 14 VAL N N 119.9 0.50 1 116 15 15 LEU H H 8.89 0.03 1 117 15 15 LEU HA H 4.96 0.03 1 118 15 15 LEU HB2 H 0.96 0.03 2 119 15 15 LEU HB3 H 1.23 0.03 2 120 15 15 LEU HD1 H 0.12 0.03 2 121 15 15 LEU HD2 H 0.44 0.03 2 122 15 15 LEU HG H 0.84 0.03 1 123 15 15 LEU CA C 52.7 0.50 1 124 15 15 LEU CB C 41.6 0.50 1 125 15 15 LEU CD1 C 23.8 0.50 1 126 15 15 LEU CD2 C 23.3 0.50 1 127 15 15 LEU CG C 25.8 0.50 1 128 15 15 LEU N N 126.9 0.50 1 129 16 16 TRP H H 9.17 0.03 1 130 16 16 TRP HA H 4.71 0.03 1 131 16 16 TRP HB2 H 3.13 0.03 2 132 16 16 TRP HB3 H 3.78 0.03 2 133 16 16 TRP HD1 H 7.15 0.03 1 134 16 16 TRP HE1 H 9.75 0.03 1 135 16 16 TRP HE3 H 7.68 0.03 1 136 16 16 TRP HH2 H 7.36 0.03 1 137 16 16 TRP HZ2 H 7.47 0.03 1 138 16 16 TRP HZ3 H 7.44 0.03 1 139 16 16 TRP CA C 56.1 0.50 1 140 16 16 TRP CB C 29.8 0.50 1 141 16 16 TRP CD1 C 127.3 0.50 1 142 16 16 TRP CE3 C 119.9 0.50 1 143 16 16 TRP CH2 C 124.1 0.50 1 144 16 16 TRP CZ2 C 115.7 0.50 1 145 16 16 TRP CZ3 C 121.0 0.50 1 146 16 16 TRP N N 129.3 0.50 1 147 16 16 TRP NE1 N 130.2 0.50 1 148 17 17 LEU H H 6.92 0.03 1 149 17 17 LEU HA H 5.05 0.03 1 150 17 17 LEU HB2 H 1.86 0.03 2 151 17 17 LEU HB3 H 2.36 0.03 2 152 17 17 LEU HD1 H 0.84 0.03 2 153 17 17 LEU HD2 H 0.84 0.03 2 154 17 17 LEU HG H 1.38 0.03 1 155 17 17 LEU CA C 52.9 0.50 1 156 17 17 LEU CB C 42.8 0.50 1 157 17 17 LEU CD1 C 25.8 0.50 1 158 17 17 LEU CD2 C 22.5 0.50 1 159 17 17 LEU CG C 26.8 0.50 1 160 17 17 LEU N N 124.3 0.50 1 161 18 18 ASP H H 8.40 0.03 1 162 18 18 ASP HA H 4.55 0.03 1 163 18 18 ASP HB2 H 2.75 0.03 2 164 18 18 ASP HB3 H 2.74 0.03 2 165 18 18 ASP CA C 56.9 0.50 1 166 18 18 ASP CB C 41.2 0.50 1 167 18 18 ASP N N 118.1 0.50 1 168 19 19 GLN HA H 4.50 0.03 1 169 19 19 GLN HB2 H 2.26 0.03 2 170 19 19 GLN HB3 H 1.98 0.03 2 171 19 19 GLN HE21 H 7.63 0.03 2 172 19 19 GLN HE22 H 6.94 0.03 2 173 19 19 GLN HG2 H 2.42 0.03 2 174 19 19 GLN HG3 H 2.39 0.03 2 175 19 19 GLN CA C 56.0 0.50 1 176 19 19 GLN CB C 29.9 0.50 1 177 19 19 GLN CG C 33.7 0.50 1 178 19 19 GLN NE2 N 113.3 0.50 1 179 20 20 ASN H H 7.31 0.03 1 180 20 20 ASN HA H 5.11 0.03 1 181 20 20 ASN HB2 H 2.21 0.03 2 182 20 20 ASN HB3 H 2.45 0.03 2 183 20 20 ASN HD21 H 7.63 0.03 2 184 20 20 ASN HD22 H 6.53 0.03 2 185 20 20 ASN CA C 52.0 0.50 1 186 20 20 ASN CB C 45.4 0.50 1 187 20 20 ASN N N 114.0 0.50 1 188 20 20 ASN ND2 N 113.4 0.50 1 189 21 21 VAL H H 8.68 0.03 1 190 21 21 VAL HA H 4.45 0.03 1 191 21 21 VAL HB H -0.02 0.03 1 192 21 21 VAL HG1 H 0.31 0.03 2 193 21 21 VAL HG2 H 0.70 0.03 2 194 21 21 VAL CA C 58.3 0.50 1 195 21 21 VAL CB C 33.2 0.50 1 196 21 21 VAL CG1 C 20.0 0.50 1 197 21 21 VAL CG2 C 22.1 0.50 1 198 21 21 VAL N N 116.1 0.50 1 199 22 22 ALA H H 8.46 0.03 1 200 22 22 ALA HA H 5.61 0.03 1 201 22 22 ALA HB H 0.13 0.03 1 202 22 22 ALA CA C 48.0 0.50 1 203 22 22 ALA CB C 21.2 0.50 1 204 22 22 ALA N N 129.3 0.50 1 205 23 23 ILE H H 8.80 0.03 1 206 23 23 ILE HA H 5.50 0.03 1 207 23 23 ILE HB H 1.77 0.03 1 208 23 23 ILE HD1 H 0.75 0.03 1 209 23 23 ILE HG12 H 1.72 0.03 2 210 23 23 ILE HG13 H 1.23 0.03 2 211 23 23 ILE HG2 H 0.80 0.03 1 212 23 23 ILE CA C 58.4 0.50 1 213 23 23 ILE CB C 41.9 0.50 1 214 23 23 ILE CD1 C 13.7 0.50 1 215 23 23 ILE CG1 C 25.3 0.50 1 216 23 23 ILE CG2 C 17.0 0.50 1 217 23 23 ILE N N 113.8 0.50 1 218 24 24 ALA H H 8.92 0.03 1 219 24 24 ALA HA H 4.25 0.03 1 220 24 24 ALA HB H 0.20 0.03 1 221 24 24 ALA CA C 50.3 0.50 1 222 24 24 ALA CB C 23.4 0.50 1 223 24 24 ALA N N 123.9 0.50 1 224 25 25 VAL H H 7.45 0.03 1 225 25 25 VAL HA H 5.11 0.03 1 226 25 25 VAL HB H 1.71 0.03 1 227 25 25 VAL HG1 H 0.97 0.03 2 228 25 25 VAL HG2 H 0.85 0.03 2 229 25 25 VAL CA C 60.2 0.50 1 230 25 25 VAL CB C 35.3 0.50 1 231 25 25 VAL CG1 C 22.6 0.50 1 232 25 25 VAL CG2 C 24.0 0.50 1 233 25 25 VAL N N 115.9 0.50 1 234 26 26 ASP H H 9.00 0.03 1 235 26 26 ASP HA H 5.31 0.03 1 236 26 26 ASP HB2 H 2.32 0.03 2 237 26 26 ASP HB3 H 2.33 0.03 2 238 26 26 ASP CA C 52.6 0.50 1 239 26 26 ASP CB C 43.6 0.50 1 240 26 26 ASP N N 126.9 0.50 1 241 27 27 GLN H H 9.18 0.03 1 242 27 27 GLN HA H 5.03 0.03 1 243 27 27 GLN HB2 H 1.97 0.03 2 244 27 27 GLN HB3 H 1.98 0.03 2 245 27 27 GLN HE21 H 7.17 0.03 2 246 27 27 GLN HE22 H 6.69 0.03 2 247 27 27 GLN HG2 H 2.07 0.03 2 248 27 27 GLN HG3 H 2.18 0.03 2 249 27 27 GLN CA C 53.3 0.50 1 250 27 27 GLN CB C 31.6 0.50 1 251 27 27 GLN CG C 33.2 0.50 1 252 27 27 GLN N N 119.2 0.50 1 253 27 27 GLN NE2 N 109.3 0.50 1 254 28 28 ILE H H 8.52 0.03 1 255 28 28 ILE HA H 4.25 0.03 1 256 28 28 ILE HB H 1.62 0.03 1 257 28 28 ILE HD1 H 0.68 0.03 1 258 28 28 ILE HG12 H 1.27 0.03 2 259 28 28 ILE HG13 H 0.95 0.03 2 260 28 28 ILE HG2 H 0.78 0.03 1 261 28 28 ILE CA C 61.3 0.50 1 262 28 28 ILE CB C 37.4 0.50 1 263 28 28 ILE CD1 C 12.6 0.50 1 264 28 28 ILE CG1 C 27.5 0.50 1 265 28 28 ILE CG2 C 17.0 0.50 1 266 28 28 ILE N N 126.5 0.50 1 267 29 29 VAL H H 8.20 0.03 1 268 29 29 VAL HA H 4.24 0.03 1 269 29 29 VAL HB H 1.81 0.03 1 270 29 29 VAL HG1 H 0.75 0.03 2 271 29 29 VAL HG2 H 0.72 0.03 2 272 29 29 VAL CA C 60.6 0.50 1 273 29 29 VAL CB C 33.3 0.50 1 274 29 29 VAL CG1 C 20.6 0.50 1 275 29 29 VAL CG2 C 20.0 0.50 1 276 29 29 VAL N N 128.1 0.50 1 277 30 30 GLY H H 8.94 0.03 1 278 30 30 GLY HA2 H 3.61 0.03 2 279 30 30 GLY HA3 H 3.92 0.03 2 280 30 30 GLY CA C 46.8 0.50 1 281 30 30 GLY N N 117.1 0.50 1 282 31 31 LYS HA H 4.31 0.03 1 283 31 31 LYS HB2 H 1.98 0.03 2 284 31 31 LYS HB3 H 1.67 0.03 2 285 31 31 LYS HD2 H 1.62 0.03 2 286 31 31 LYS HD3 H 1.62 0.03 2 287 31 31 LYS HE2 H 2.94 0.03 2 288 31 31 LYS HE3 H 2.94 0.03 2 289 31 31 LYS HG2 H 1.42 0.03 2 290 31 31 LYS HG3 H 1.37 0.03 2 291 31 31 LYS CA C 55.7 0.50 1 292 31 31 LYS CB C 31.9 0.50 1 293 31 31 LYS CD C 28.7 0.50 1 294 31 31 LYS CE C 41.9 0.50 1 295 31 31 LYS CG C 24.6 0.50 1 296 32 32 GLY H H 8.00 0.03 1 297 32 32 GLY HA2 H 4.45 0.03 2 298 32 32 GLY HA3 H 3.83 0.03 2 299 32 32 GLY CA C 44.5 0.50 1 300 32 32 GLY N N 109.2 0.50 1 301 33 33 THR H H 8.24 0.03 1 302 33 33 THR HA H 5.25 0.03 1 303 33 33 THR HB H 3.95 0.03 1 304 33 33 THR HG2 H 1.02 0.03 1 305 33 33 THR CA C 59.8 0.50 1 306 33 33 THR CB C 71.5 0.50 1 307 33 33 THR CG2 C 21.6 0.50 1 308 33 33 THR N N 113.1 0.50 1 309 34 34 SER H H 9.01 0.03 1 310 34 34 SER HA H 4.97 0.03 1 311 34 34 SER HB2 H 3.74 0.03 2 312 34 34 SER HB3 H 3.65 0.03 2 313 34 34 SER CA C 55.0 0.50 1 314 34 34 SER CB C 64.8 0.50 1 315 34 34 SER N N 117.6 0.50 1 316 35 35 PRO HA H 5.05 0.03 1 317 35 35 PRO HB2 H 2.18 0.03 2 318 35 35 PRO HB3 H 1.76 0.03 2 319 35 35 PRO HD2 H 3.70 0.03 2 320 35 35 PRO HD3 H 3.75 0.03 2 321 35 35 PRO HG2 H 2.06 0.03 2 322 35 35 PRO HG3 H 1.90 0.03 2 323 35 35 PRO CA C 63.4 0.50 1 324 35 35 PRO CB C 31.9 0.50 1 325 35 35 PRO CD C 50.7 0.50 1 326 35 35 PRO CG C 27.3 0.50 1 327 36 36 LEU H H 9.28 0.03 1 328 36 36 LEU HA H 4.71 0.03 1 329 36 36 LEU HB2 H 1.46 0.03 2 330 36 36 LEU HB3 H 1.75 0.03 2 331 36 36 LEU HD1 H 1.15 0.03 2 332 36 36 LEU HD2 H 0.79 0.03 2 333 36 36 LEU HG H 1.57 0.03 1 334 36 36 LEU CA C 55.3 0.50 1 335 36 36 LEU CB C 44.5 0.50 1 336 36 36 LEU CD1 C 24.6 0.50 1 337 36 36 LEU CD2 C 25.5 0.50 1 338 36 36 LEU CG C 27.0 0.50 1 339 36 36 LEU N N 125.3 0.50 1 340 37 37 THR H H 7.82 0.03 1 341 37 37 THR HA H 4.88 0.03 1 342 37 37 THR HB H 4.59 0.03 1 343 37 37 THR HG1 H 5.36 0.03 1 344 37 37 THR HG2 H 1.00 0.03 1 345 37 37 THR CA C 59.1 0.50 1 346 37 37 THR CB C 72.2 0.50 1 347 37 37 THR CG2 C 19.2 0.50 1 348 37 37 THR N N 106.2 0.50 1 349 38 38 SER H H 8.28 0.03 1 350 38 38 SER HA H 4.24 0.03 1 351 38 38 SER HB2 H 3.49 0.03 2 352 38 38 SER HB3 H 3.70 0.03 2 353 38 38 SER CA C 57.3 0.50 1 354 38 38 SER CB C 63.4 0.50 1 355 38 38 SER N N 114.8 0.50 1 356 39 39 TYR H H 7.71 0.03 1 357 39 39 TYR HA H 4.52 0.03 1 358 39 39 TYR HB2 H 2.03 0.03 2 359 39 39 TYR HB3 H 2.51 0.03 2 360 39 39 TYR HD1 H 6.60 0.03 3 361 39 39 TYR HD2 H 6.60 0.03 3 362 39 39 TYR HE1 H 6.35 0.03 3 363 39 39 TYR HE2 H 6.35 0.03 3 364 39 39 TYR CA C 58.4 0.50 1 365 39 39 TYR CB C 39.8 0.50 1 366 39 39 TYR CD1 C 133.0 0.50 1 367 39 39 TYR CE1 C 117.9 0.50 1 368 39 39 TYR N N 115.3 0.50 1 369 40 40 PHE H H 9.07 0.03 1 370 40 40 PHE HA H 5.03 0.03 1 371 40 40 PHE HB2 H 2.66 0.03 2 372 40 40 PHE HB3 H 3.39 0.03 2 373 40 40 PHE HD1 H 7.12 0.03 3 374 40 40 PHE HD2 H 7.12 0.03 3 375 40 40 PHE HE1 H 7.07 0.03 3 376 40 40 PHE HE2 H 7.07 0.03 3 377 40 40 PHE HZ H 7.09 0.03 1 378 40 40 PHE CA C 56.5 0.50 1 379 40 40 PHE CB C 41.0 0.50 1 380 40 40 PHE CD1 C 132.5 0.50 1 381 40 40 PHE CE1 C 130.2 0.50 1 382 40 40 PHE CZ C 128.4 0.50 1 383 40 40 PHE N N 122.0 0.50 1 384 41 41 PHE H H 9.31 0.03 1 385 41 41 PHE HA H 4.61 0.03 1 386 41 41 PHE HB2 H 2.38 0.03 2 387 41 41 PHE HB3 H 3.03 0.03 2 388 41 41 PHE HD1 H 6.90 0.03 3 389 41 41 PHE HD2 H 6.90 0.03 3 390 41 41 PHE HE1 H 6.97 0.03 3 391 41 41 PHE HE2 H 6.97 0.03 3 392 41 41 PHE HZ H 6.83 0.03 1 393 41 41 PHE CA C 58.4 0.50 1 394 41 41 PHE CB C 42.1 0.50 1 395 41 41 PHE CD1 C 131.1 0.50 1 396 41 41 PHE CE1 C 131.0 0.50 1 397 41 41 PHE CZ C 129.5 0.50 1 398 41 41 PHE N N 123.3 0.50 1 399 42 42 TRP H H 9.30 0.03 1 400 42 42 TRP HA H 5.62 0.03 1 401 42 42 TRP HB2 H 3.17 0.03 2 402 42 42 TRP HB3 H 3.17 0.03 2 403 42 42 TRP HD1 H 6.83 0.03 1 404 42 42 TRP HE1 H 11.12 0.03 1 405 42 42 TRP HE3 H 8.16 0.03 1 406 42 42 TRP HH2 H 7.28 0.03 1 407 42 42 TRP HZ2 H 7.51 0.03 1 408 42 42 TRP HZ3 H 7.34 0.03 1 409 42 42 TRP CA C 53.2 0.50 1 410 42 42 TRP CB C 31.1 0.50 1 411 42 42 TRP CD1 C 127.1 0.50 1 412 42 42 TRP CE3 C 120.3 0.50 1 413 42 42 TRP CH2 C 124.6 0.50 1 414 42 42 TRP CZ2 C 114.9 0.50 1 415 42 42 TRP CZ3 C 122.0 0.50 1 416 42 42 TRP N N 125.3 0.50 1 417 42 42 TRP NE1 N 131.2 0.50 1 418 43 43 PRO HA H 3.52 0.03 1 419 43 43 PRO HB2 H 0.58 0.03 2 420 43 43 PRO HB3 H 1.64 0.03 2 421 43 43 PRO HD2 H 3.53 0.03 2 422 43 43 PRO HD3 H 3.86 0.03 2 423 43 43 PRO HG2 H 1.48 0.03 2 424 43 43 PRO HG3 H 1.92 0.03 2 425 43 43 PRO CA C 63.0 0.50 1 426 43 43 PRO CB C 32.0 0.50 1 427 43 43 PRO CD C 49.5 0.50 1 428 43 43 PRO CG C 23.7 0.50 1 429 44 44 ARG H H 7.59 0.03 1 430 44 44 ARG HA H 3.77 0.03 1 431 44 44 ARG HB2 H 1.62 0.03 2 432 44 44 ARG HB3 H 1.89 0.03 2 433 44 44 ARG HD2 H 2.97 0.03 2 434 44 44 ARG HD3 H 2.97 0.03 2 435 44 44 ARG HG2 H 1.57 0.03 2 436 44 44 ARG HG3 H 1.57 0.03 2 437 44 44 ARG CA C 59.4 0.50 1 438 44 44 ARG CB C 30.4 0.50 1 439 44 44 ARG CD C 43.7 0.50 1 440 44 44 ARG CG C 26.0 0.50 1 441 44 44 ARG N N 126.0 0.50 1 442 45 45 ALA H H 8.73 0.03 1 443 45 45 ALA HA H 4.51 0.03 1 444 45 45 ALA HB H 1.47 0.03 1 445 45 45 ALA CA C 49.7 0.50 1 446 45 45 ALA CB C 21.9 0.50 1 447 45 45 ALA N N 120.3 0.50 1 448 46 46 ASP H H 8.51 0.03 1 449 46 46 ASP HA H 5.13 0.03 1 450 46 46 ASP HB2 H 2.58 0.03 2 451 46 46 ASP HB3 H 3.17 0.03 2 452 46 46 ASP CA C 51.7 0.50 1 453 46 46 ASP CB C 37.8 0.50 1 454 46 46 ASP N N 117.7 0.50 1 455 47 47 ALA H H 7.86 0.03 1 456 47 47 ALA HA H 4.23 0.03 1 457 47 47 ALA HB H 1.43 0.03 1 458 47 47 ALA CA C 54.8 0.50 1 459 47 47 ALA CB C 20.2 0.50 1 460 47 47 ALA N N 125.6 0.50 1 461 48 48 TRP H H 8.41 0.03 1 462 48 48 TRP HA H 3.58 0.03 1 463 48 48 TRP HB2 H 2.78 0.03 2 464 48 48 TRP HB3 H 3.39 0.03 2 465 48 48 TRP HD1 H 6.70 0.03 1 466 48 48 TRP HE1 H 9.51 0.03 1 467 48 48 TRP HE3 H 7.27 0.03 1 468 48 48 TRP HH2 H 7.08 0.03 1 469 48 48 TRP HZ2 H 7.32 0.03 1 470 48 48 TRP HZ3 H 6.94 0.03 1 471 48 48 TRP CA C 62.7 0.50 1 472 48 48 TRP CB C 29.3 0.50 1 473 48 48 TRP CD1 C 125.4 0.50 1 474 48 48 TRP CE3 C 120.4 0.50 1 475 48 48 TRP CH2 C 124.0 0.50 1 476 48 48 TRP CZ2 C 114.3 0.50 1 477 48 48 TRP CZ3 C 121.9 0.50 1 478 48 48 TRP N N 115.4 0.50 1 479 48 48 TRP NE1 N 130.5 0.50 1 480 49 49 GLN H H 7.57 0.03 1 481 49 49 GLN HA H 3.46 0.03 1 482 49 49 GLN HB2 H 2.06 0.03 2 483 49 49 GLN HB3 H 2.25 0.03 2 484 49 49 GLN HE21 H 6.75 0.03 2 485 49 49 GLN HE22 H 7.83 0.03 2 486 49 49 GLN HG2 H 2.30 0.03 2 487 49 49 GLN HG3 H 2.45 0.03 2 488 49 49 GLN CA C 57.7 0.50 1 489 49 49 GLN CB C 28.2 0.50 1 490 49 49 GLN CG C 33.3 0.50 1 491 49 49 GLN N N 118.1 0.50 1 492 49 49 GLN NE2 N 115.4 0.50 1 493 50 50 GLN H H 8.05 0.03 1 494 50 50 GLN HA H 3.70 0.03 1 495 50 50 GLN HB2 H 1.62 0.03 2 496 50 50 GLN HB3 H 1.03 0.03 2 497 50 50 GLN HE21 H 6.37 0.03 2 498 50 50 GLN HE22 H 7.35 0.03 2 499 50 50 GLN HG2 H 2.39 0.03 2 500 50 50 GLN HG3 H 2.04 0.03 2 501 50 50 GLN CA C 58.6 0.50 1 502 50 50 GLN CB C 28.7 0.50 1 503 50 50 GLN CG C 34.4 0.50 1 504 50 50 GLN N N 116.4 0.50 1 505 50 50 GLN NE2 N 109.0 0.50 1 506 51 51 LEU H H 7.70 0.03 1 507 51 51 LEU HA H 3.47 0.03 1 508 51 51 LEU HB2 H 1.10 0.03 2 509 51 51 LEU HB3 H 1.48 0.03 2 510 51 51 LEU HD1 H 0.86 0.03 2 511 51 51 LEU HD2 H 0.48 0.03 2 512 51 51 LEU HG H 1.11 0.03 1 513 51 51 LEU CA C 57.3 0.50 1 514 51 51 LEU CB C 40.2 0.50 1 515 51 51 LEU CD1 C 23.7 0.50 1 516 51 51 LEU CD2 C 25.5 0.50 1 517 51 51 LEU CG C 26.6 0.50 1 518 51 51 LEU N N 120.8 0.50 1 519 52 52 LYS H H 8.09 0.03 1 520 52 52 LYS HA H 3.15 0.03 1 521 52 52 LYS HB2 H 0.47 0.03 2 522 52 52 LYS HB3 H 1.40 0.03 2 523 52 52 LYS HD2 H 1.24 0.03 2 524 52 52 LYS HD3 H 1.16 0.03 2 525 52 52 LYS HE2 H 2.94 0.03 2 526 52 52 LYS HE3 H 2.80 0.03 2 527 52 52 LYS HG2 H 0.79 0.03 2 528 52 52 LYS HG3 H 0.94 0.03 2 529 52 52 LYS CA C 60.3 0.50 1 530 52 52 LYS CB C 31.5 0.50 1 531 52 52 LYS CD C 30.0 0.50 1 532 52 52 LYS CE C 41.8 0.50 1 533 52 52 LYS CG C 23.9 0.50 1 534 52 52 LYS N N 121.1 0.50 1 535 53 53 ASP H H 8.38 0.03 1 536 53 53 ASP HA H 4.10 0.03 1 537 53 53 ASP HB2 H 2.48 0.03 2 538 53 53 ASP HB3 H 2.56 0.03 2 539 53 53 ASP CA C 57.1 0.50 1 540 53 53 ASP CB C 39.7 0.50 1 541 53 53 ASP N N 117.9 0.50 1 542 54 54 GLU H H 7.64 0.03 1 543 54 54 GLU HA H 4.04 0.03 1 544 54 54 GLU HB2 H 1.96 0.03 2 545 54 54 GLU HB3 H 2.14 0.03 2 546 54 54 GLU HG2 H 2.35 0.03 2 547 54 54 GLU HG3 H 2.26 0.03 2 548 54 54 GLU CA C 58.8 0.50 1 549 54 54 GLU CB C 29.3 0.50 1 550 54 54 GLU CG C 36.0 0.50 1 551 54 54 GLU N N 120.6 0.50 1 552 55 55 LEU H H 8.44 0.03 1 553 55 55 LEU HA H 3.71 0.03 1 554 55 55 LEU HB2 H 1.60 0.03 2 555 55 55 LEU HB3 H 0.77 0.03 2 556 55 55 LEU HD1 H 0.43 0.03 2 557 55 55 LEU HD2 H 0.33 0.03 2 558 55 55 LEU HG H 1.74 0.03 1 559 55 55 LEU CA C 57.0 0.50 1 560 55 55 LEU CB C 41.6 0.50 1 561 55 55 LEU CD1 C 25.7 0.50 1 562 55 55 LEU CD2 C 21.4 0.50 1 563 55 55 LEU CG C 25.6 0.50 1 564 55 55 LEU N N 116.3 0.50 1 565 56 56 GLU H H 8.54 0.03 1 566 56 56 GLU HA H 3.54 0.03 1 567 56 56 GLU HB2 H 1.91 0.03 2 568 56 56 GLU HB3 H 1.83 0.03 2 569 56 56 GLU HG2 H 2.38 0.03 2 570 56 56 GLU HG3 H 1.90 0.03 2 571 56 56 GLU CA C 58.7 0.50 1 572 56 56 GLU CB C 28.8 0.50 1 573 56 56 GLU CG C 37.4 0.50 1 574 56 56 GLU N N 118.8 0.50 1 575 57 57 ALA H H 6.98 0.03 1 576 57 57 ALA HA H 4.17 0.03 1 577 57 57 ALA HB H 1.44 0.03 1 578 57 57 ALA CA C 52.4 0.50 1 579 57 57 ALA CB C 18.2 0.50 1 580 57 57 ALA N N 118.0 0.50 1 581 58 58 LYS H H 7.01 0.03 1 582 58 58 LYS HA H 4.11 0.03 1 583 58 58 LYS HB2 H 0.35 0.03 2 584 58 58 LYS HB3 H 1.55 0.03 2 585 58 58 LYS HD2 H 1.62 0.03 2 586 58 58 LYS HD3 H 1.36 0.03 2 587 58 58 LYS HE2 H 2.86 0.03 2 588 58 58 LYS HE3 H 3.00 0.03 2 589 58 58 LYS HG2 H 1.28 0.03 2 590 58 58 LYS HG3 H 1.47 0.03 2 591 58 58 LYS CA C 53.5 0.50 1 592 58 58 LYS CB C 29.8 0.50 1 593 58 58 LYS CD C 28.8 0.50 1 594 58 58 LYS CE C 42.3 0.50 1 595 58 58 LYS CG C 23.9 0.50 1 596 58 58 LYS N N 118.8 0.50 1 597 59 59 HIS HA H 4.21 0.03 1 598 59 59 HIS HB2 H 3.18 0.03 2 599 59 59 HIS HB3 H 3.18 0.03 2 600 59 59 HIS HD2 H 7.12 0.03 1 601 59 59 HIS CA C 57.9 0.50 1 602 59 59 HIS CB C 29.9 0.50 1 603 59 59 HIS CD2 C 119.3 0.50 1 604 60 60 TRP H H 6.88 0.03 1 605 60 60 TRP HA H 4.51 0.03 1 606 60 60 TRP HB2 H 2.96 0.03 2 607 60 60 TRP HB3 H 3.58 0.03 2 608 60 60 TRP HD1 H 7.20 0.03 1 609 60 60 TRP HE1 H 10.44 0.03 1 610 60 60 TRP HE3 H 7.30 0.03 1 611 60 60 TRP HH2 H 7.26 0.03 1 612 60 60 TRP HZ2 H 7.46 0.03 1 613 60 60 TRP HZ3 H 7.22 0.03 1 614 60 60 TRP CA C 55.4 0.50 1 615 60 60 TRP CB C 27.9 0.50 1 616 60 60 TRP CD1 C 127.3 0.50 1 617 60 60 TRP CE3 C 120.8 0.50 1 618 60 60 TRP CH2 C 125.2 0.50 1 619 60 60 TRP CZ2 C 114.2 0.50 1 620 60 60 TRP CZ3 C 122.4 0.50 1 621 60 60 TRP N N 115.1 0.50 1 622 60 60 TRP NE1 N 130.6 0.50 1 623 61 61 ILE H H 6.97 0.03 1 624 61 61 ILE HA H 3.90 0.03 1 625 61 61 ILE HB H 1.27 0.03 1 626 61 61 ILE HD1 H 0.10 0.03 1 627 61 61 ILE HG12 H 0.04 0.03 2 628 61 61 ILE HG13 H 0.03 0.03 2 629 61 61 ILE HG2 H 0.34 0.03 1 630 61 61 ILE CA C 61.2 0.50 1 631 61 61 ILE CB C 37.1 0.50 1 632 61 61 ILE CD1 C 14.6 0.50 1 633 61 61 ILE CG1 C 25.7 0.50 1 634 61 61 ILE CG2 C 15.7 0.50 1 635 61 61 ILE N N 123.9 0.50 1 636 62 62 ALA H H 9.34 0.03 1 637 62 62 ALA HA H 4.19 0.03 1 638 62 62 ALA HB H 1.58 0.03 1 639 62 62 ALA CA C 51.9 0.50 1 640 62 62 ALA CB C 18.6 0.50 1 641 62 62 ALA N N 132.2 0.50 1 642 63 63 GLU H H 8.80 0.03 1 643 63 63 GLU HA H 3.67 0.03 1 644 63 63 GLU HB2 H 2.10 0.03 2 645 63 63 GLU HB3 H 1.94 0.03 2 646 63 63 GLU HG2 H 2.17 0.03 2 647 63 63 GLU HG3 H 2.17 0.03 2 648 63 63 GLU CA C 60.1 0.50 1 649 63 63 GLU CB C 29.4 0.50 1 650 63 63 GLU CG C 35.5 0.50 1 651 63 63 GLU N N 123.9 0.50 1 652 64 64 ALA H H 8.85 0.03 1 653 64 64 ALA HA H 3.99 0.03 1 654 64 64 ALA HB H 1.38 0.03 1 655 64 64 ALA CA C 55.1 0.50 1 656 64 64 ALA CB C 18.1 0.50 1 657 64 64 ALA N N 117.4 0.50 1 658 65 65 ASP H H 6.88 0.03 1 659 65 65 ASP HA H 4.55 0.03 1 660 65 65 ASP HB2 H 2.46 0.03 2 661 65 65 ASP HB3 H 2.65 0.03 2 662 65 65 ASP CA C 57.1 0.50 1 663 65 65 ASP CB C 41.3 0.50 1 664 65 65 ASP N N 115.5 0.50 1 665 66 66 ARG H H 7.83 0.03 1 666 66 66 ARG HA H 3.46 0.03 1 667 66 66 ARG HB2 H 1.59 0.03 2 668 66 66 ARG HB3 H 1.71 0.03 2 669 66 66 ARG HD2 H 2.79 0.03 2 670 66 66 ARG HD3 H 2.90 0.03 2 671 66 66 ARG HG2 H 1.29 0.03 2 672 66 66 ARG HG3 H 1.13 0.03 2 673 66 66 ARG CA C 59.7 0.50 1 674 66 66 ARG CB C 29.7 0.50 1 675 66 66 ARG CD C 42.7 0.50 1 676 66 66 ARG CG C 28.2 0.50 1 677 66 66 ARG N N 120.2 0.50 1 678 67 67 ILE H H 8.54 0.03 1 679 67 67 ILE HA H 3.56 0.03 1 680 67 67 ILE HB H 1.81 0.03 1 681 67 67 ILE HD1 H 0.80 0.03 1 682 67 67 ILE HG12 H 1.25 0.03 2 683 67 67 ILE HG13 H 1.60 0.03 2 684 67 67 ILE HG2 H 0.90 0.03 1 685 67 67 ILE CA C 64.1 0.50 1 686 67 67 ILE CB C 37.3 0.50 1 687 67 67 ILE CD1 C 12.4 0.50 1 688 67 67 ILE CG1 C 28.7 0.50 1 689 67 67 ILE CG2 C 17.0 0.50 1 690 67 67 ILE N N 117.6 0.50 1 691 68 68 ASN H H 7.59 0.03 1 692 68 68 ASN HA H 4.51 0.03 1 693 68 68 ASN HB2 H 3.00 0.03 2 694 68 68 ASN HB3 H 3.00 0.03 2 695 68 68 ASN HD21 H 7.05 0.03 2 696 68 68 ASN HD22 H 7.99 0.03 2 697 68 68 ASN CA C 56.7 0.50 1 698 68 68 ASN CB C 38.5 0.50 1 699 68 68 ASN N N 117.2 0.50 1 700 68 68 ASN ND2 N 114.1 0.50 1 701 69 69 VAL H H 7.68 0.03 1 702 69 69 VAL HA H 3.86 0.03 1 703 69 69 VAL HB H 1.97 0.03 1 704 69 69 VAL HG1 H 0.89 0.03 2 705 69 69 VAL HG2 H 0.78 0.03 2 706 69 69 VAL CA C 65.8 0.50 1 707 69 69 VAL CB C 31.3 0.50 1 708 69 69 VAL CG1 C 22.1 0.50 1 709 69 69 VAL CG2 C 22.1 0.50 1 710 69 69 VAL N N 117.2 0.50 1 711 70 70 LEU H H 8.17 0.03 1 712 70 70 LEU HA H 3.95 0.03 1 713 70 70 LEU HB2 H 1.61 0.03 2 714 70 70 LEU HB3 H 1.95 0.03 2 715 70 70 LEU HD1 H 0.42 0.03 2 716 70 70 LEU HD2 H -0.14 0.03 2 717 70 70 LEU HG H 1.43 0.03 1 718 70 70 LEU CA C 57.7 0.50 1 719 70 70 LEU CB C 40.2 0.50 1 720 70 70 LEU CD1 C 25.4 0.50 1 721 70 70 LEU CD2 C 20.1 0.50 1 722 70 70 LEU CG C 26.4 0.50 1 723 70 70 LEU N N 121.0 0.50 1 724 71 71 ASN H H 8.94 0.03 1 725 71 71 ASN HA H 4.59 0.03 1 726 71 71 ASN HB2 H 2.94 0.03 2 727 71 71 ASN HB3 H 3.11 0.03 2 728 71 71 ASN HD21 H 6.80 0.03 2 729 71 71 ASN HD22 H 7.79 0.03 2 730 71 71 ASN CA C 55.6 0.50 1 731 71 71 ASN CB C 37.1 0.50 1 732 71 71 ASN N N 120.8 0.50 1 733 71 71 ASN ND2 N 111.2 0.50 1 734 72 72 GLN H H 7.77 0.03 1 735 72 72 GLN HA H 4.18 0.03 1 736 72 72 GLN HB2 H 1.99 0.03 2 737 72 72 GLN HB3 H 2.28 0.03 2 738 72 72 GLN HE21 H 6.96 0.03 2 739 72 72 GLN HE22 H 7.06 0.03 2 740 72 72 GLN HG2 H 2.29 0.03 2 741 72 72 GLN HG3 H 2.63 0.03 2 742 72 72 GLN CA C 58.9 0.50 1 743 72 72 GLN CB C 29.3 0.50 1 744 72 72 GLN CG C 34.4 0.50 1 745 72 72 GLN N N 120.5 0.50 1 746 72 72 GLN NE2 N 110.4 0.50 1 747 73 73 ALA H H 8.38 0.03 1 748 73 73 ALA HA H 3.81 0.03 1 749 73 73 ALA HB H 1.52 0.03 1 750 73 73 ALA CA C 55.2 0.50 1 751 73 73 ALA CB C 17.6 0.50 1 752 73 73 ALA N N 121.0 0.50 1 753 74 74 THR H H 8.47 0.03 1 754 74 74 THR HA H 3.54 0.03 1 755 74 74 THR HB H 4.23 0.03 1 756 74 74 THR HG2 H 0.96 0.03 1 757 74 74 THR CA C 66.7 0.50 1 758 74 74 THR CB C 68.6 0.50 1 759 74 74 THR CG2 C 21.7 0.50 1 760 74 74 THR N N 115.6 0.50 1 761 75 75 GLU H H 7.53 0.03 1 762 75 75 GLU HA H 4.05 0.03 1 763 75 75 GLU HB2 H 2.27 0.03 2 764 75 75 GLU HB3 H 2.27 0.03 2 765 75 75 GLU HG2 H 2.37 0.03 2 766 75 75 GLU HG3 H 2.59 0.03 2 767 75 75 GLU CA C 59.4 0.50 1 768 75 75 GLU CB C 29.5 0.50 1 769 75 75 GLU CG C 36.1 0.50 1 770 75 75 GLU N N 118.8 0.50 1 771 76 76 VAL H H 7.94 0.03 1 772 76 76 VAL HA H 3.52 0.03 1 773 76 76 VAL HB H 1.85 0.03 1 774 76 76 VAL HG1 H 0.94 0.03 2 775 76 76 VAL HG2 H 0.29 0.03 2 776 76 76 VAL CA C 66.6 0.50 1 777 76 76 VAL CB C 31.4 0.50 1 778 76 76 VAL CG1 C 21.6 0.50 1 779 76 76 VAL CG2 C 21.3 0.50 1 780 76 76 VAL N N 120.0 0.50 1 781 77 77 ILE H H 8.35 0.03 1 782 77 77 ILE HA H 3.40 0.03 1 783 77 77 ILE HB H 1.46 0.03 1 784 77 77 ILE HD1 H 0.58 0.03 1 785 77 77 ILE HG12 H 0.50 0.03 2 786 77 77 ILE HG13 H 1.57 0.03 2 787 77 77 ILE HG2 H -0.33 0.03 1 788 77 77 ILE CA C 66.0 0.50 1 789 77 77 ILE CB C 37.3 0.50 1 790 77 77 ILE CD1 C 13.4 0.50 1 791 77 77 ILE CG1 C 29.4 0.50 1 792 77 77 ILE CG2 C 14.5 0.50 1 793 77 77 ILE N N 120.1 0.50 1 794 78 78 ASN H H 8.45 0.03 1 795 78 78 ASN HA H 4.38 0.03 1 796 78 78 ASN HB2 H 2.84 0.03 2 797 78 78 ASN HB3 H 2.90 0.03 2 798 78 78 ASN HD21 H 7.57 0.03 2 799 78 78 ASN HD22 H 6.75 0.03 2 800 78 78 ASN CA C 55.6 0.50 1 801 78 78 ASN CB C 37.2 0.50 1 802 78 78 ASN N N 116.3 0.50 1 803 78 78 ASN ND2 N 111.2 0.50 1 804 79 79 PHE H H 8.16 0.03 1 805 79 79 PHE HA H 4.74 0.03 1 806 79 79 PHE HB2 H 3.79 0.03 2 807 79 79 PHE HB3 H 3.67 0.03 2 808 79 79 PHE HD1 H 7.69 0.03 3 809 79 79 PHE HD2 H 7.69 0.03 3 810 79 79 PHE HE1 H 7.31 0.03 3 811 79 79 PHE HE2 H 7.31 0.03 3 812 79 79 PHE HZ H 7.25 0.03 1 813 79 79 PHE CA C 60.4 0.50 1 814 79 79 PHE CB C 40.1 0.50 1 815 79 79 PHE CD1 C 132.3 0.50 1 816 79 79 PHE CE1 C 131.1 0.50 1 817 79 79 PHE CZ C 130.4 0.50 1 818 79 79 PHE N N 121.9 0.50 1 819 80 80 TRP H H 8.88 0.03 1 820 80 80 TRP HA H 3.77 0.03 1 821 80 80 TRP HB2 H 3.24 0.03 2 822 80 80 TRP HB3 H 3.47 0.03 2 823 80 80 TRP HE1 H 9.20 0.03 1 824 80 80 TRP HE3 H 7.30 0.03 1 825 80 80 TRP HH2 H 6.88 0.03 1 826 80 80 TRP HZ2 H 6.81 0.03 1 827 80 80 TRP HZ3 H 7.22 0.03 1 828 80 80 TRP CA C 62.2 0.50 1 829 80 80 TRP CB C 28.9 0.50 1 830 80 80 TRP CE3 C 119.8 0.50 1 831 80 80 TRP CH2 C 124.1 0.50 1 832 80 80 TRP CZ2 C 114.3 0.50 1 833 80 80 TRP CZ3 C 121.8 0.50 1 834 80 80 TRP N N 119.7 0.50 1 835 80 80 TRP NE1 N 127.2 0.50 1 836 81 81 GLN H H 9.46 0.03 1 837 81 81 GLN HA H 3.86 0.03 1 838 81 81 GLN HB2 H 2.36 0.03 2 839 81 81 GLN HB3 H 2.63 0.03 2 840 81 81 GLN HE21 H 7.03 0.03 2 841 81 81 GLN HE22 H 7.33 0.03 2 842 81 81 GLN HG2 H 2.78 0.03 2 843 81 81 GLN HG3 H 2.50 0.03 2 844 81 81 GLN CA C 57.9 0.50 1 845 81 81 GLN CB C 29.3 0.50 1 846 81 81 GLN CG C 34.2 0.50 1 847 81 81 GLN N N 118.8 0.50 1 848 81 81 GLN NE2 N 114.5 0.50 1 849 82 82 ASP H H 8.46 0.03 1 850 82 82 ASP HA H 4.42 0.03 1 851 82 82 ASP HB2 H 2.68 0.03 2 852 82 82 ASP HB3 H 2.94 0.03 2 853 82 82 ASP CA C 57.2 0.50 1 854 82 82 ASP CB C 40.8 0.50 1 855 82 82 ASP N N 121.3 0.50 1 856 83 83 LEU H H 7.53 0.03 1 857 83 83 LEU HA H 3.69 0.03 1 858 83 83 LEU HB2 H 1.24 0.03 2 859 83 83 LEU HB3 H 1.56 0.03 2 860 83 83 LEU HD1 H 0.60 0.03 2 861 83 83 LEU HD2 H 0.56 0.03 2 862 83 83 LEU HG H 1.35 0.03 1 863 83 83 LEU CA C 57.8 0.50 1 864 83 83 LEU CB C 40.2 0.50 1 865 83 83 LEU CD1 C 26.4 0.50 1 866 83 83 LEU CD2 C 22.3 0.50 1 867 83 83 LEU CG C 26.3 0.50 1 868 83 83 LEU N N 118.8 0.50 1 869 84 84 LYS H H 7.66 0.03 1 870 84 84 LYS HA H 3.81 0.03 1 871 84 84 LYS HB2 H 0.84 0.03 2 872 84 84 LYS HB3 H 1.52 0.03 2 873 84 84 LYS HD2 H 1.20 0.03 2 874 84 84 LYS HD3 H 1.37 0.03 2 875 84 84 LYS HE2 H 2.69 0.03 2 876 84 84 LYS HE3 H 2.80 0.03 2 877 84 84 LYS HG2 H 1.21 0.03 2 878 84 84 LYS HG3 H 1.38 0.03 2 879 84 84 LYS CA C 57.4 0.50 1 880 84 84 LYS CB C 30.1 0.50 1 881 84 84 LYS CD C 27.5 0.50 1 882 84 84 LYS CE C 41.9 0.50 1 883 84 84 LYS CG C 27.3 0.50 1 884 84 84 LYS N N 120.5 0.50 1 885 85 85 ASN H H 8.77 0.03 1 886 85 85 ASN HA H 4.36 0.03 1 887 85 85 ASN HB2 H 2.90 0.03 2 888 85 85 ASN HB3 H 3.19 0.03 2 889 85 85 ASN HD21 H 7.21 0.03 2 890 85 85 ASN HD22 H 7.97 0.03 2 891 85 85 ASN CA C 55.0 0.50 1 892 85 85 ASN CB C 37.5 0.50 1 893 85 85 ASN N N 119.8 0.50 1 894 85 85 ASN ND2 N 111.4 0.50 1 895 86 86 GLN H H 7.56 0.03 1 896 86 86 GLN HA H 4.31 0.03 1 897 86 86 GLN HB2 H 2.27 0.03 2 898 86 86 GLN HB3 H 1.83 0.03 2 899 86 86 GLN HE21 H 6.76 0.03 2 900 86 86 GLN HE22 H 7.27 0.03 2 901 86 86 GLN HG2 H 2.29 0.03 2 902 86 86 GLN HG3 H 2.50 0.03 2 903 86 86 GLN CA C 55.0 0.50 1 904 86 86 GLN CB C 29.9 0.50 1 905 86 86 GLN CG C 34.1 0.50 1 906 86 86 GLN N N 116.4 0.50 1 907 86 86 GLN NE2 N 112.6 0.50 1 908 87 87 ASN H H 8.09 0.03 1 909 87 87 ASN HA H 4.28 0.03 1 910 87 87 ASN HB2 H 2.69 0.03 2 911 87 87 ASN HB3 H 3.11 0.03 2 912 87 87 ASN HD21 H 6.82 0.03 2 913 87 87 ASN HD22 H 7.55 0.03 2 914 87 87 ASN CA C 53.9 0.50 1 915 87 87 ASN CB C 37.0 0.50 1 916 87 87 ASN N N 117.4 0.50 1 917 87 87 ASN ND2 N 112.6 0.50 1 918 88 88 LYS H H 8.04 0.03 1 919 88 88 LYS HA H 4.50 0.03 1 920 88 88 LYS HB2 H 1.39 0.03 2 921 88 88 LYS HB3 H 1.69 0.03 2 922 88 88 LYS HD2 H 1.52 0.03 2 923 88 88 LYS HD3 H 1.52 0.03 2 924 88 88 LYS HE2 H 2.88 0.03 2 925 88 88 LYS HE3 H 2.88 0.03 2 926 88 88 LYS HG2 H 1.20 0.03 2 927 88 88 LYS HG3 H 1.32 0.03 2 928 88 88 LYS CA C 54.5 0.50 1 929 88 88 LYS CB C 35.3 0.50 1 930 88 88 LYS CD C 28.8 0.50 1 931 88 88 LYS CE C 41.9 0.50 1 932 88 88 LYS CG C 24.9 0.50 1 933 88 88 LYS N N 118.6 0.50 1 934 89 89 GLN H H 8.32 0.03 1 935 89 89 GLN HA H 4.50 0.03 1 936 89 89 GLN HB2 H 1.86 0.03 2 937 89 89 GLN HB3 H 1.95 0.03 2 938 89 89 GLN HE21 H 6.74 0.03 2 939 89 89 GLN HE22 H 7.43 0.03 2 940 89 89 GLN HG2 H 2.25 0.03 2 941 89 89 GLN HG3 H 2.24 0.03 2 942 89 89 GLN CA C 55.0 0.50 1 943 89 89 GLN CB C 30.4 0.50 1 944 89 89 GLN CG C 34.0 0.50 1 945 89 89 GLN N N 121.0 0.50 1 946 89 89 GLN NE2 N 112.2 0.50 1 947 90 90 ILE H H 8.79 0.03 1 948 90 90 ILE HA H 4.68 0.03 1 949 90 90 ILE HB H 1.99 0.03 1 950 90 90 ILE HD1 H 0.66 0.03 1 951 90 90 ILE HG12 H 2.13 0.03 2 952 90 90 ILE HG13 H 1.95 0.03 2 953 90 90 ILE HG2 H 0.78 0.03 1 954 90 90 ILE CA C 59.0 0.50 1 955 90 90 ILE CB C 40.5 0.50 1 956 90 90 ILE CD1 C 13.0 0.50 1 957 90 90 ILE CG1 C 29.3 0.50 1 958 90 90 ILE CG2 C 16.9 0.50 1 959 90 90 ILE N N 119.0 0.50 1 960 92 92 MET HE H 2.04 0.03 1 961 92 92 MET CE C 16.7 0.50 1 962 93 93 ALA H H 8.27 0.03 1 963 93 93 ALA HA H 4.01 0.03 1 964 93 93 ALA HB H 1.31 0.03 1 965 93 93 ALA CA C 54.7 0.50 1 966 93 93 ALA CB C 17.7 0.50 1 967 93 93 ALA N N 119.8 0.50 1 968 94 94 GLU H H 7.65 0.03 1 969 94 94 GLU HA H 3.87 0.03 1 970 94 94 GLU HB2 H 1.98 0.03 2 971 94 94 GLU HB3 H 2.15 0.03 2 972 94 94 GLU HG2 H 2.15 0.03 2 973 94 94 GLU HG3 H 2.25 0.03 2 974 94 94 GLU CA C 58.5 0.50 1 975 94 94 GLU CB C 29.2 0.50 1 976 94 94 GLU CG C 37.0 0.50 1 977 94 94 GLU N N 119.6 0.50 1 978 95 95 ALA H H 7.54 0.03 1 979 95 95 ALA HA H 3.47 0.03 1 980 95 95 ALA HB H -0.02 0.03 1 981 95 95 ALA CA C 55.2 0.50 1 982 95 95 ALA CB C 15.6 0.50 1 983 95 95 ALA N N 124.4 0.50 1 984 96 96 GLN H H 7.97 0.03 1 985 96 96 GLN HA H 3.70 0.03 1 986 96 96 GLN HB2 H 1.72 0.03 2 987 96 96 GLN HB3 H 1.87 0.03 2 988 96 96 GLN HE21 H 7.92 0.03 2 989 96 96 GLN HE22 H 7.64 0.03 2 990 96 96 GLN HG2 H 2.27 0.03 2 991 96 96 GLN HG3 H 2.20 0.03 2 992 96 96 GLN CA C 57.3 0.50 1 993 96 96 GLN CB C 28.4 0.50 1 994 96 96 GLN CG C 34.2 0.50 1 995 96 96 GLN N N 115.4 0.50 1 996 96 96 GLN NE2 N 117.6 0.50 1 997 97 97 GLY H H 7.43 0.03 1 998 97 97 GLY HA2 H 3.67 0.03 2 999 97 97 GLY HA3 H 3.77 0.03 2 1000 97 97 GLY CA C 45.6 0.50 1 1001 97 97 GLY N N 104.0 0.50 1 1002 98 98 LYS H H 7.11 0.03 1 1003 98 98 LYS HA H 3.81 0.03 1 1004 98 98 LYS HB2 H 1.15 0.03 2 1005 98 98 LYS HB3 H 1.31 0.03 2 1006 98 98 LYS HD2 H 0.87 0.03 2 1007 98 98 LYS HD3 H 1.11 0.03 2 1008 98 98 LYS HE2 H 2.44 0.03 2 1009 98 98 LYS HE3 H 2.44 0.03 2 1010 98 98 LYS HG2 H 0.25 0.03 2 1011 98 98 LYS HG3 H 0.47 0.03 2 1012 98 98 LYS CA C 56.4 0.50 1 1013 98 98 LYS CB C 32.1 0.50 1 1014 98 98 LYS CD C 27.7 0.50 1 1015 98 98 LYS CE C 41.7 0.50 1 1016 98 98 LYS CG C 23.8 0.50 1 1017 98 98 LYS N N 120.3 0.50 1 1018 99 99 PHE H H 7.26 0.03 1 1019 99 99 PHE HA H 5.11 0.03 1 1020 99 99 PHE HB2 H 3.02 0.03 2 1021 99 99 PHE HB3 H 3.12 0.03 2 1022 99 99 PHE HD1 H 7.30 0.03 3 1023 99 99 PHE HD2 H 7.30 0.03 3 1024 99 99 PHE HE1 H 7.05 0.03 3 1025 99 99 PHE HE2 H 7.05 0.03 3 1026 99 99 PHE HZ H 6.93 0.03 1 1027 99 99 PHE CA C 54.7 0.50 1 1028 99 99 PHE CB C 39.7 0.50 1 1029 99 99 PHE CD1 C 132.6 0.50 1 1030 99 99 PHE CE1 C 130.4 0.50 1 1031 99 99 PHE CZ C 128.3 0.50 1 1032 99 99 PHE N N 115.9 0.50 1 1033 100 100 PRO HA H 4.50 0.03 1 1034 100 100 PRO HB2 H 2.37 0.03 2 1035 100 100 PRO HB3 H 1.99 0.03 2 1036 100 100 PRO HD2 H 3.27 0.03 2 1037 100 100 PRO HD3 H 3.63 0.03 2 1038 100 100 PRO HG2 H 1.96 0.03 2 1039 100 100 PRO HG3 H 1.96 0.03 2 1040 100 100 PRO CA C 64.5 0.50 1 1041 100 100 PRO CB C 32.1 0.50 1 1042 100 100 PRO CD C 49.9 0.50 1 1043 100 100 PRO CG C 27.2 0.50 1 1044 101 101 GLU H H 8.85 0.03 1 1045 101 101 GLU HA H 4.42 0.03 1 1046 101 101 GLU HB2 H 2.35 0.03 2 1047 101 101 GLU HB3 H 1.95 0.03 2 1048 101 101 GLU HG2 H 2.28 0.03 2 1049 101 101 GLU HG3 H 2.28 0.03 2 1050 101 101 GLU CA C 56.1 0.50 1 1051 101 101 GLU CB C 29.4 0.50 1 1052 101 101 GLU CG C 36.6 0.50 1 1053 101 101 GLU N N 115.5 0.50 1 1054 102 102 VAL H H 7.76 0.03 1 1055 102 102 VAL HA H 4.24 0.03 1 1056 102 102 VAL HB H 2.19 0.03 1 1057 102 102 VAL HG1 H 0.23 0.03 2 1058 102 102 VAL HG2 H 0.84 0.03 2 1059 102 102 VAL CA C 61.0 0.50 1 1060 102 102 VAL CB C 33.1 0.50 1 1061 102 102 VAL CG1 C 22.4 0.50 1 1062 102 102 VAL CG2 C 22.8 0.50 1 1063 102 102 VAL N N 123.7 0.50 1 1064 103 103 VAL H H 8.37 0.03 1 1065 103 103 VAL HA H 4.39 0.03 1 1066 103 103 VAL HB H 1.87 0.03 1 1067 103 103 VAL HG1 H 0.87 0.03 2 1068 103 103 VAL HG2 H 0.90 0.03 2 1069 103 103 VAL CA C 62.0 0.50 1 1070 103 103 VAL CB C 32.7 0.50 1 1071 103 103 VAL CG1 C 20.6 0.50 1 1072 103 103 VAL CG2 C 21.0 0.50 1 1073 103 103 VAL N N 126.7 0.50 1 1074 104 104 PHE H H 8.62 0.03 1 1075 104 104 PHE HA H 5.25 0.03 1 1076 104 104 PHE HB2 H 2.93 0.03 2 1077 104 104 PHE HB3 H 2.94 0.03 2 1078 104 104 PHE HD1 H 7.17 0.03 3 1079 104 104 PHE HD2 H 7.17 0.03 3 1080 104 104 PHE HE1 H 7.31 0.03 3 1081 104 104 PHE HE2 H 7.31 0.03 3 1082 104 104 PHE HZ H 6.86 0.03 1 1083 104 104 PHE CA C 57.1 0.50 1 1084 104 104 PHE CB C 40.6 0.50 1 1085 104 104 PHE CD1 C 131.3 0.50 1 1086 104 104 PHE CE1 C 131.3 0.50 1 1087 104 104 PHE CZ C 128.3 0.50 1 1088 104 104 PHE N N 127.2 0.50 1 1089 105 105 SER H H 8.86 0.03 1 1090 105 105 SER HA H 4.67 0.03 1 1091 105 105 SER HB2 H 3.81 0.03 2 1092 105 105 SER HB3 H 3.81 0.03 2 1093 105 105 SER CA C 57.4 0.50 1 1094 105 105 SER CB C 64.6 0.50 1 1095 105 105 SER N N 116.6 0.50 1 1096 106 106 GLY H H 8.66 0.03 1 1097 106 106 GLY HA2 H 4.00 0.03 2 1098 106 106 GLY HA3 H 4.23 0.03 2 1099 106 106 GLY CA C 44.8 0.50 1 1100 106 106 GLY N N 111.1 0.50 1 1101 107 107 SER HA H 4.48 0.03 1 1102 107 107 SER HB2 H 3.89 0.03 2 1103 107 107 SER HB3 H 3.85 0.03 2 1104 107 107 SER CA C 58.0 0.50 1 1105 107 107 SER CB C 64.0 0.50 1 1106 108 108 ASN HA H 4.69 0.03 1 1107 108 108 ASN HB2 H 2.78 0.03 2 1108 108 108 ASN HB3 H 2.83 0.03 2 1109 108 108 ASN HD21 H 7.64 0.03 2 1110 108 108 ASN HD22 H 6.96 0.03 2 1111 108 108 ASN CA C 53.0 0.50 1 1112 108 108 ASN CB C 38.4 0.50 1 1113 108 108 ASN ND2 N 112.3 0.50 1 1114 109 109 LEU H H 8.13 0.03 1 1115 109 109 LEU HA H 4.26 0.03 1 1116 109 109 LEU HB2 H 1.48 0.03 2 1117 109 109 LEU HB3 H 1.55 0.03 2 1118 109 109 LEU HD1 H 0.84 0.03 2 1119 109 109 LEU HD2 H 0.75 0.03 2 1120 109 109 LEU HG H 1.53 0.03 1 1121 109 109 LEU CA C 55.0 0.50 1 1122 109 109 LEU CB C 42.0 0.50 1 1123 109 109 LEU CD1 C 24.7 0.50 1 1124 109 109 LEU CD2 C 23.0 0.50 1 1125 109 109 LEU CG C 26.7 0.50 1 1126 109 109 LEU N N 121.8 0.50 1 1127 110 110 GLU H H 8.36 0.03 1 1128 110 110 GLU HA H 4.12 0.03 1 1129 110 110 GLU HB2 H 1.89 0.03 2 1130 110 110 GLU HB3 H 1.83 0.03 2 1131 110 110 GLU HG2 H 2.17 0.03 2 1132 110 110 GLU HG3 H 2.09 0.03 2 1133 110 110 GLU CA C 56.7 0.50 1 1134 110 110 GLU CB C 29.8 0.50 1 1135 110 110 GLU CG C 36.1 0.50 1 1136 110 110 GLU N N 120.7 0.50 1 1137 111 111 HIS H H 8.13 0.03 1 1138 111 111 HIS HB3 H 2.95 0.03 2 1139 111 111 HIS N N 119.6 0.50 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details 'both nnoeabs.peaks and cnoeabs.peaks are from 3D simutaneous NOESY' loop_ _Software_label $XEASY stop_ _Experiment_label '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C all 2 H all 3 H all 4 N all stop_ _Sample_label $sample _Sample_conditions_label $sample_conditions_1 _Text_data_format text _Text_data ; 6025 122.347 8.142 8.142 3 U 2.741e+04 0.00e+00 m 0 62 63 63 0 6027 122.347 4.335 8.142 2 U 1.062e+04 0.00e+00 m 0 62 52 63 0 6028 122.347 4.189 8.142 2 U 1.016e+03 0.00e+00 m 0 62 54 63 0 6029 122.347 1.134 8.142 2 U 1.273e+03 0.00e+00 m 0 62 55 63 0 6030 122.347 4.097 8.142 2 U 2.175e+03 0.00e+00 m 0 62 65 63 0 6031 122.347 1.992 8.142 2 U 5.594e+03 0.00e+00 m 0 62 67 63 0 6032 122.347 0.843 8.142 2 U 8.261e+03 0.00e+00 m 0 62 68 63 0 6033 122.347 0.838 8.142 2 U 8.261e+03 0.00e+00 m 0 62 69 63 0 6035 124.695 8.473 8.473 3 U 3.240e+02 0.00e+00 m 0 80 81 81 0 6037 124.695 4.097 8.473 2 U 2.283e+03 0.00e+00 m 0 80 65 81 0 6042 124.695 3.103 8.473 2 U 5.140e+02 0.00e+00 m 0 80 85 81 0 6043 124.695 3.042 8.473 2 U 8.700e+02 0.00e+00 m 0 80 86 81 0 6047 118.013 8.069 8.069 3 U 7.806e+03 0.00e+00 m 0 97 98 98 0 6049 118.013 4.683 8.069 2 U 7.204e+03 0.00e+00 m 0 97 83 98 0 6050 118.013 3.103 8.069 2 U 7.660e+02 0.00e+00 m 0 97 85 98 0 6051 118.013 3.042 8.069 2 U 6.210e+02 0.00e+00 m 0 97 86 98 0 6054 118.013 4.594 8.069 2 U 1.512e+03 0.00e+00 m 0 97 100 98 0 6055 118.013 4.080 8.069 2 U 1.850e+03 0.00e+00 m 0 97 102 98 0 6056 118.013 1.084 8.069 2 U 2.633e+03 0.00e+00 m 0 97 103 98 0 6057 118.013 8.506 8.069 2 U 3.780e+02 0.00e+00 m 0 97 111 98 0 6058 118.949 8.506 8.506 3 U 2.282e+04 0.00e+00 m 0 110 111 111 0 6059 118.949 8.069 8.506 2 U 4.340e+02 0.00e+00 m 0 110 98 111 0 6060 118.949 4.594 8.506 2 U 1.168e+04 0.00e+00 m 0 110 100 111 0 6061 118.949 4.080 8.506 2 U 2.159e+03 0.00e+00 m 0 110 102 111 0 6062 118.949 1.084 8.506 2 U 4.000e+03 0.00e+00 m 0 110 103 111 0 6063 118.949 4.469 8.506 2 U 4.182e+03 0.00e+00 m 0 110 113 111 0 6064 118.949 3.647 8.506 2 U 5.755e+03 0.00e+00 m 0 110 115 111 0 6065 118.949 3.649 8.506 2 U 5.755e+03 0.00e+00 m 0 110 116 111 0 6066 118.949 8.174 8.506 2 U 3.938e+03 0.00e+00 m 0 110 121 111 0 6067 119.029 8.174 8.174 3 U 5.422e+04 0.00e+00 m 0 120 121 121 0 6068 119.029 8.506 8.174 2 U 4.686e+03 0.00e+00 m 0 120 111 121 0 6069 119.029 4.469 8.174 2 U 1.376e+04 0.00e+00 m 0 120 113 121 0 6070 119.029 3.647 8.174 2 U 7.875e+03 0.00e+00 m 0 120 115 121 0 6071 119.029 3.649 8.174 2 U 7.875e+03 0.00e+00 m 0 120 116 121 0 6072 119.029 5.320 8.174 2 U 4.261e+03 0.00e+00 m 0 120 123 121 0 6073 119.029 2.820 8.174 2 U 3.750e+03 0.00e+00 m 0 120 125 121 0 6074 119.029 2.659 8.174 2 U 5.932e+03 0.00e+00 m 0 120 126 121 0 6075 119.029 7.045 8.174 2 U 4.767e+03 0.00e+00 m 0 120 128 121 0 6078 119.029 8.968 8.174 2 U 1.810e+03 0.00e+00 m 0 120 144 121 0 6079 120.101 8.968 8.968 3 U 3.324e+04 0.00e+00 m 0 143 144 144 0 6080 120.101 8.174 8.968 2 U 8.570e+02 0.00e+00 m 0 143 121 144 0 6081 120.101 5.320 8.968 2 U 1.326e+04 0.00e+00 m 0 143 123 144 0 6082 120.101 2.820 8.968 2 U 2.637e+03 0.00e+00 m 0 143 125 144 0 6083 120.101 2.659 8.968 2 U 2.271e+03 0.00e+00 m 0 143 126 144 0 6084 120.101 7.045 8.968 2 U 1.637e+03 0.00e+00 m 0 143 128 144 0 6087 120.101 4.570 8.968 2 U 3.087e+03 0.00e+00 m 0 143 146 144 0 6088 120.101 1.631 8.968 2 U 4.108e+03 0.00e+00 m 0 143 148 144 0 6089 120.101 0.851 8.968 2 U 4.734e+03 0.00e+00 m 0 143 149 144 0 6090 120.101 1.048 8.968 2 U 2.870e+03 0.00e+00 m 0 143 155 144 0 6091 120.101 1.422 8.968 2 U 1.407e+03 0.00e+00 m 0 143 156 144 0 6092 120.101 0.766 8.968 2 U 2.083e+03 0.00e+00 m 0 143 158 144 0 6093 120.101 9.159 8.968 2 U 1.557e+03 0.00e+00 m 0 143 165 144 0 6094 127.983 9.159 9.159 3 U 2.778e+04 0.00e+00 m 0 164 165 165 0 6095 127.983 8.968 9.159 2 U 1.217e+03 0.00e+00 m 0 164 144 165 0 6096 127.983 4.570 9.159 2 U 1.560e+04 0.00e+00 m 0 164 146 165 0 6097 127.983 1.631 9.159 2 U 2.910e+03 0.00e+00 m 0 164 148 165 0 6098 127.983 0.851 9.159 2 U 8.772e+03 0.00e+00 m 0 164 149 165 0 6099 127.983 1.048 9.159 2 U 1.563e+03 0.00e+00 m 0 164 155 165 0 6100 127.983 1.422 9.159 2 U 6.430e+02 0.00e+00 m 0 164 156 165 0 6101 127.983 0.766 9.159 2 U 2.017e+03 0.00e+00 m 0 164 158 165 0 6102 127.983 4.685 9.159 2 U 2.468e+03 0.00e+00 m 0 164 167 165 0 6103 127.983 1.181 9.159 2 U 4.686e+03 0.00e+00 m 0 164 169 165 0 6104 127.983 1.864 9.159 2 U 4.887e+03 0.00e+00 m 0 164 170 165 0 6105 127.983 1.528 9.159 2 U 8.530e+02 0.00e+00 m 0 164 173 165 0 6106 127.983 0.846 9.159 2 U 8.454e+03 0.00e+00 m 0 164 174 165 0 6107 127.983 0.627 9.159 2 U 1.509e+03 0.00e+00 m 0 164 175 165 0 6108 127.983 8.853 9.159 2 U 7.580e+02 0.00e+00 m 0 164 187 165 0 6109 126.440 8.853 8.853 3 U 1.456e+04 0.00e+00 m 0 186 187 187 0 6110 126.440 9.159 8.853 2 U 2.360e+02 0.00e+00 m 0 186 165 187 0 6111 126.440 4.685 8.853 2 U 6.165e+03 0.00e+00 m 0 186 167 187 0 6112 126.440 1.181 8.853 2 U 1.589e+03 0.00e+00 m 0 186 169 187 0 6113 126.440 1.864 8.853 2 U 5.570e+02 0.00e+00 m 0 186 170 187 0 6114 126.440 1.528 8.853 2 U 2.295e+03 0.00e+00 m 0 186 173 187 0 6115 126.440 0.846 8.853 2 U 5.666e+03 0.00e+00 m 0 186 174 187 0 6116 126.440 0.627 8.853 2 U 8.780e+02 0.00e+00 m 0 186 175 187 0 6117 126.440 5.154 8.853 2 U 1.458e+03 0.00e+00 m 0 186 189 187 0 6118 126.440 1.308 8.853 2 U 1.481e+03 0.00e+00 m 0 186 191 187 0 6119 126.440 1.600 8.853 2 U 1.261e+03 0.00e+00 m 0 186 192 187 0 6120 126.440 1.149 8.853 2 U 2.749e+03 0.00e+00 m 0 186 195 187 0 6121 126.440 1.149 8.853 2 U 2.749e+03 0.00e+00 m 0 186 196 187 0 6122 126.440 1.478 8.853 2 U 2.195e+03 0.00e+00 m 0 186 199 187 0 6123 126.440 1.478 8.853 2 U 2.195e+03 0.00e+00 m 0 186 200 187 0 6126 126.440 8.543 8.853 2 U 1.290e+02 0.00e+00 m 0 186 212 187 0 6127 119.925 8.543 8.543 3 U 7.511e+03 0.00e+00 m 0 211 212 212 0 6128 119.925 8.853 8.543 2 U 6.100e+02 0.00e+00 m 0 211 187 212 0 6129 119.925 5.154 8.543 2 U 3.233e+03 0.00e+00 m 0 211 189 212 0 6138 119.925 5.364 8.543 2 U 5.400e+02 0.00e+00 m 0 211 214 212 0 6139 119.925 1.123 8.543 2 U 1.337e+03 0.00e+00 m 0 211 216 212 0 6140 119.925 0.502 8.543 2 U 9.120e+02 0.00e+00 m 0 211 217 212 0 6141 119.925 0.948 8.543 2 U 7.440e+02 0.00e+00 m 0 211 218 212 0 6142 119.925 8.893 8.543 2 U 4.780e+02 0.00e+00 m 0 211 230 212 0 6143 126.924 8.893 8.893 3 U 8.352e+03 0.00e+00 m 0 229 230 230 0 6145 126.924 5.364 8.893 2 U 1.438e+03 0.00e+00 m 0 229 214 230 0 6146 126.924 1.123 8.893 2 U 5.620e+02 0.00e+00 m 0 229 216 230 0 6147 126.924 0.502 8.893 2 U 3.520e+02 0.00e+00 m 0 229 217 230 0 6148 126.924 0.948 8.893 2 U 1.574e+03 0.00e+00 m 0 229 218 230 0 6149 126.924 4.961 8.893 2 U 4.000e+02 0.00e+00 m 0 229 232 230 0 6150 126.924 0.957 8.893 2 U 1.574e+03 0.00e+00 m 0 229 234 230 0 6151 126.924 1.225 8.893 2 U 7.260e+02 0.00e+00 m 0 229 235 230 0 6152 126.924 0.841 8.893 2 U 2.673e+03 0.00e+00 m 0 229 238 230 0 6155 126.924 9.173 8.893 2 U 2.590e+02 0.00e+00 m 0 229 252 230 0 6156 129.322 9.173 9.173 3 U 6.317e+03 0.00e+00 m 0 251 252 252 0 6157 129.322 8.893 9.173 2 U 8.500e+01 0.00e+00 m 0 251 230 252 0 6158 129.322 4.961 9.173 2 U 2.436e+03 0.00e+00 m 0 251 232 252 0 6159 129.322 0.957 9.173 2 U 7.700e+02 0.00e+00 m 0 251 234 252 0 6161 129.322 0.841 9.173 2 U 5.110e+02 0.00e+00 m 0 251 238 252 0 6163 129.322 0.441 9.173 2 U 3.420e+02 0.00e+00 m 0 251 240 252 0 6165 129.322 3.134 9.173 2 U 7.530e+02 0.00e+00 m 0 251 256 252 0 6166 129.322 3.779 9.173 2 U 1.048e+03 0.00e+00 m 0 251 257 252 0 6173 124.253 6.922 6.922 3 U 6.012e+03 0.00e+00 m 0 275 276 276 0 6175 124.253 4.710 6.922 2 U 1.549e+03 0.00e+00 m 0 275 254 276 0 6183 124.253 5.054 6.922 2 U 5.770e+02 0.00e+00 m 0 275 278 276 0 6186 124.253 1.383 6.922 2 U 6.610e+02 0.00e+00 m 0 275 284 276 0 6187 124.253 0.836 6.922 2 U 1.072e+03 0.00e+00 m 0 275 285 276 0 6188 124.253 0.843 6.922 2 U 1.072e+03 0.00e+00 m 0 275 286 276 0 6190 118.058 8.401 8.401 3 U 2.275e+04 0.00e+00 m 0 297 298 298 0 6192 118.058 5.054 8.401 2 U 8.710e+02 0.00e+00 m 0 297 278 298 0 6193 118.058 1.860 8.401 2 U 3.130e+02 0.00e+00 m 0 297 280 298 0 6194 118.058 2.363 8.401 2 U 5.770e+02 0.00e+00 m 0 297 281 298 0 6195 118.058 1.383 8.401 2 U 2.219e+03 0.00e+00 m 0 297 284 298 0 6196 118.058 0.836 8.401 2 U 8.980e+02 0.00e+00 m 0 297 285 298 0 6197 118.058 0.843 8.401 2 U 8.980e+02 0.00e+00 m 0 297 286 298 0 6199 118.058 2.745 8.401 2 U 9.520e+02 0.00e+00 m 0 297 302 298 0 6200 118.058 2.742 8.401 2 U 9.520e+02 0.00e+00 m 0 297 303 298 0 6215 113.289 7.632 7.632 3 U 4.136e+04 0.00e+00 m 0 321 322 322 0 6217 113.289 4.496 7.632 2 U 4.760e+02 0.00e+00 m 0 321 311 322 0 6218 113.289 2.262 7.632 2 U 8.900e+02 0.00e+00 m 0 321 313 322 0 6219 113.289 1.978 7.632 2 U 4.500e+02 0.00e+00 m 0 321 314 322 0 6220 113.289 2.425 7.632 2 U 3.103e+03 0.00e+00 m 0 321 317 322 0 6221 113.289 2.394 7.632 2 U 3.123e+03 0.00e+00 m 0 321 318 322 0 6222 113.289 6.936 7.632 2 U 3.478e+04 0.00e+00 m 0 321 323 322 0 6223 113.289 6.936 6.936 3 U 1.125e+05 0.00e+00 m 0 321 323 323 0 6226 113.289 2.262 6.936 2 U 4.900e+01 0.00e+00 m 0 321 313 323 0 6227 113.289 1.978 6.936 2 U 4.900e+01 0.00e+00 m 0 321 314 323 0 6228 113.289 2.425 6.936 2 U 1.509e+03 0.00e+00 m 0 321 317 323 0 6229 113.289 2.394 6.936 2 U 1.762e+03 0.00e+00 m 0 321 318 323 0 6230 113.289 7.632 6.936 2 U 2.887e+04 0.00e+00 m 0 321 322 323 0 6231 113.991 7.311 7.311 3 U 1.048e+04 0.00e+00 m 0 326 327 327 0 6233 113.991 4.496 7.311 2 U 2.838e+03 0.00e+00 m 0 326 311 327 0 6234 113.991 2.262 7.311 2 U 2.243e+03 0.00e+00 m 0 326 313 327 0 6235 113.991 1.978 7.311 2 U 6.410e+02 0.00e+00 m 0 326 314 327 0 6236 113.991 2.425 7.311 2 U 3.608e+03 0.00e+00 m 0 326 317 327 0 6237 113.991 2.394 7.311 2 U 4.182e+03 0.00e+00 m 0 326 318 327 0 6239 113.991 6.936 7.311 2 U 4.900e+01 0.00e+00 m 0 326 323 327 0 6240 113.991 5.109 7.311 2 U 3.031e+03 0.00e+00 m 0 326 329 327 0 6241 113.991 2.210 7.311 2 U 2.083e+03 0.00e+00 m 0 326 331 327 0 6242 113.991 2.447 7.311 2 U 2.773e+03 0.00e+00 m 0 326 332 327 0 6245 113.991 8.677 7.311 2 U 6.170e+02 0.00e+00 m 0 326 341 327 0 6246 113.386 7.635 7.635 3 U 4.136e+04 0.00e+00 m 0 335 336 336 0 6247 113.386 7.311 7.635 2 U 4.900e+01 0.00e+00 m 0 335 327 336 0 6249 113.386 2.210 7.635 2 U 9.440e+02 0.00e+00 m 0 335 331 336 0 6250 113.386 2.447 7.635 2 U 1.981e+03 0.00e+00 m 0 335 332 336 0 6251 113.386 6.533 7.635 2 U 2.476e+03 0.00e+00 m 0 335 337 336 0 6252 113.386 6.533 6.533 3 U 3.324e+03 0.00e+00 m 0 335 337 337 0 6255 113.386 2.210 6.533 2 U 4.900e+01 0.00e+00 m 0 335 331 337 0 6256 113.386 2.447 6.533 2 U 4.900e+01 0.00e+00 m 0 335 332 337 0 6257 113.386 7.635 6.533 2 U 2.773e+03 0.00e+00 m 0 335 336 337 0 6258 116.092 8.677 8.677 3 U 5.956e+03 0.00e+00 m 0 340 341 341 0 6260 116.092 5.109 8.677 2 U 2.247e+03 0.00e+00 m 0 340 329 341 0 6261 116.092 2.210 8.677 2 U 7.580e+02 0.00e+00 m 0 340 331 341 0 6262 116.092 2.447 8.677 2 U 9.760e+02 0.00e+00 m 0 340 332 341 0 6265 116.092 4.446 8.677 2 U 5.140e+02 0.00e+00 m 0 340 343 341 0 6267 116.092 0.308 8.677 2 U 2.279e+03 0.00e+00 m 0 340 346 341 0 6268 116.092 0.696 8.677 2 U 3.090e+02 0.00e+00 m 0 340 347 341 0 6269 116.092 8.457 8.677 2 U 3.040e+02 0.00e+00 m 0 340 359 341 0 6270 129.294 8.457 8.457 3 U 5.482e+03 0.00e+00 m 0 358 359 359 0 6272 129.294 4.446 8.457 2 U 2.448e+03 0.00e+00 m 0 358 343 359 0 6275 129.294 0.696 8.457 2 U 1.235e+03 0.00e+00 m 0 358 347 359 0 6276 129.294 5.605 8.457 2 U 4.900e+01 0.00e+00 m 0 358 361 359 0 6277 129.294 0.126 8.457 2 U 1.352e+03 0.00e+00 m 0 358 362 359 0 6278 129.294 8.804 8.457 2 U 4.880e+02 0.00e+00 m 0 358 369 359 0 6279 113.807 8.804 8.804 3 U 7.454e+03 0.00e+00 m 0 368 369 369 0 6281 113.807 5.605 8.804 2 U 3.443e+03 0.00e+00 m 0 368 361 369 0 6282 113.807 0.126 8.804 2 U 2.139e+03 0.00e+00 m 0 368 362 369 0 6283 113.807 5.503 8.804 2 U 9.840e+02 0.00e+00 m 0 368 371 369 0 6284 113.807 1.774 8.804 2 U 8.980e+02 0.00e+00 m 0 368 373 369 0 6285 113.807 0.803 8.804 2 U 1.702e+03 0.00e+00 m 0 368 374 369 0 6286 113.807 1.720 8.804 2 U 1.333e+03 0.00e+00 m 0 368 380 369 0 6287 113.807 1.229 8.804 2 U 2.100e+03 0.00e+00 m 0 368 381 369 0 6288 113.807 0.754 8.804 2 U 1.237e+03 0.00e+00 m 0 368 383 369 0 6290 123.887 8.920 8.920 3 U 1.942e+04 0.00e+00 m 0 389 390 390 0 6291 123.887 8.804 8.920 2 U 1.386e+03 0.00e+00 m 0 389 369 390 0 6292 123.887 5.503 8.920 2 U 7.431e+03 0.00e+00 m 0 389 371 390 0 6293 123.887 1.774 8.920 2 U 2.380e+03 0.00e+00 m 0 389 373 390 0 6294 123.887 0.803 8.920 2 U 4.403e+03 0.00e+00 m 0 389 374 390 0 6295 123.887 1.720 8.920 2 U 5.990e+02 0.00e+00 m 0 389 380 390 0 6297 123.887 0.754 8.920 2 U 8.070e+02 0.00e+00 m 0 389 383 390 0 6298 123.887 4.253 8.920 2 U 1.441e+03 0.00e+00 m 0 389 392 390 0 6299 123.887 0.198 8.920 2 U 2.171e+03 0.00e+00 m 0 389 393 390 0 6301 115.929 7.449 7.449 3 U 1.324e+04 0.00e+00 m 0 399 400 400 0 6302 115.929 8.920 7.449 2 U 2.020e+02 0.00e+00 m 0 399 390 400 0 6303 115.929 4.253 7.449 2 U 4.734e+03 0.00e+00 m 0 399 392 400 0 6304 115.929 0.198 7.449 2 U 3.602e+03 0.00e+00 m 0 399 393 400 0 6305 115.929 5.109 7.449 2 U 1.625e+03 0.00e+00 m 0 399 402 400 0 6306 115.929 1.707 7.449 2 U 3.358e+03 0.00e+00 m 0 399 404 400 0 6307 115.929 0.847 7.449 2 U 4.477e+03 0.00e+00 m 0 399 405 400 0 6308 115.929 0.975 7.449 2 U 3.095e+03 0.00e+00 m 0 399 406 400 0 6309 115.929 9.000 7.449 2 U 2.080e+02 0.00e+00 m 0 399 418 400 0 6310 126.865 9.000 9.000 3 U 2.125e+04 0.00e+00 m 0 417 418 418 0 6312 126.865 5.109 9.000 2 U 9.204e+03 0.00e+00 m 0 417 402 418 0 6313 126.865 1.707 9.000 2 U 7.020e+02 0.00e+00 m 0 417 404 418 0 6314 126.865 0.847 9.000 2 U 4.426e+03 0.00e+00 m 0 417 405 418 0 6315 126.865 0.975 9.000 2 U 7.045e+03 0.00e+00 m 0 417 406 418 0 6316 126.865 5.313 9.000 2 U 2.336e+03 0.00e+00 m 0 417 420 418 0 6317 126.865 2.321 9.000 2 U 3.347e+03 0.00e+00 m 0 417 422 418 0 6318 126.865 2.326 9.000 2 U 3.127e+03 0.00e+00 m 0 417 423 418 0 6319 126.865 9.176 9.000 2 U 9.060e+02 0.00e+00 m 0 417 429 418 0 6320 119.236 9.176 9.176 3 U 2.905e+04 0.00e+00 m 0 428 429 429 0 6321 119.236 9.000 9.176 2 U 4.455e+03 0.00e+00 m 0 428 418 429 0 6322 119.236 5.313 9.176 2 U 9.789e+03 0.00e+00 m 0 428 420 429 0 6323 119.236 2.321 9.176 2 U 5.064e+03 0.00e+00 m 0 428 422 429 0 6324 119.236 2.326 9.176 2 U 4.943e+03 0.00e+00 m 0 428 423 429 0 6325 119.236 5.028 9.176 2 U 4.279e+03 0.00e+00 m 0 428 431 429 0 6326 119.236 1.973 9.176 2 U 5.932e+03 0.00e+00 m 0 428 433 429 0 6327 119.236 1.976 9.176 2 U 5.932e+03 0.00e+00 m 0 428 434 429 0 6328 119.236 2.072 9.176 2 U 2.167e+03 0.00e+00 m 0 428 437 429 0 6329 119.236 2.184 9.176 2 U 2.464e+03 0.00e+00 m 0 428 438 429 0 6332 119.236 8.518 9.176 2 U 7.560e+02 0.00e+00 m 0 428 447 429 0 6333 109.313 7.174 7.174 3 U 7.922e+04 0.00e+00 m 0 441 442 442 0 6336 109.313 1.973 7.174 2 U 2.299e+03 0.00e+00 m 0 441 433 442 0 6337 109.313 1.976 7.174 2 U 2.299e+03 0.00e+00 m 0 441 434 442 0 6338 109.313 2.072 7.174 2 U 5.056e+03 0.00e+00 m 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116.393 4.307 7.561 2 U 6.470e+03 0.00e+00 m 0 1448 1451 1449 0 7498 116.393 2.265 7.561 2 U 5.056e+03 0.00e+00 m 0 1448 1453 1449 0 7499 116.393 1.833 7.561 2 U 4.421e+03 0.00e+00 m 0 1448 1454 1449 0 7500 116.393 2.285 7.561 2 U 6.012e+03 0.00e+00 m 0 1448 1457 1449 0 7501 116.393 2.504 7.561 2 U 3.813e+03 0.00e+00 m 0 1448 1458 1449 0 7503 116.393 7.272 7.561 2 U 3.810e+02 0.00e+00 m 0 1448 1463 1449 0 7504 116.393 8.092 7.561 2 U 6.293e+03 0.00e+00 m 0 1448 1467 1449 0 7505 112.583 6.761 6.761 3 U 1.438e+05 0.00e+00 m 0 1461 1462 1462 0 7506 112.583 7.561 6.761 2 U 3.239e+03 0.00e+00 m 0 1461 1449 1462 0 7508 112.583 2.265 6.761 2 U 3.115e+03 0.00e+00 m 0 1461 1453 1462 0 7509 112.583 1.833 6.761 2 U 6.900e+02 0.00e+00 m 0 1461 1454 1462 0 7510 112.583 2.285 6.761 2 U 4.239e+03 0.00e+00 m 0 1461 1457 1462 0 7511 112.583 2.504 6.761 2 U 5.249e+03 0.00e+00 m 0 1461 1458 1462 0 7512 112.583 7.272 6.761 2 U 6.828e+04 0.00e+00 m 0 1461 1463 1462 0 7513 112.583 7.272 7.272 3 U 5.664e+04 0.00e+00 m 0 1461 1463 1463 0 7515 112.583 4.307 7.272 2 U 4.380e+02 0.00e+00 m 0 1461 1451 1463 0 7516 112.583 2.265 7.272 2 U 2.753e+03 0.00e+00 m 0 1461 1453 1463 0 7517 112.583 1.833 7.272 2 U 5.800e+02 0.00e+00 m 0 1461 1454 1463 0 7518 112.583 2.285 7.272 2 U 4.256e+03 0.00e+00 m 0 1461 1457 1463 0 7519 112.583 2.504 7.272 2 U 5.458e+03 0.00e+00 m 0 1461 1458 1463 0 7520 112.583 6.761 7.272 2 U 5.280e+04 0.00e+00 m 0 1461 1462 1463 0 7521 117.367 8.092 8.092 3 U 3.133e+04 0.00e+00 m 0 1466 1467 1467 0 7522 117.367 7.561 8.092 2 U 6.349e+03 0.00e+00 m 0 1466 1449 1467 0 7523 117.367 4.307 8.092 2 U 1.250e+04 0.00e+00 m 0 1466 1451 1467 0 7524 117.367 2.265 8.092 2 U 9.320e+02 0.00e+00 m 0 1466 1453 1467 0 7525 117.367 1.833 8.092 2 U 9.260e+02 0.00e+00 m 0 1466 1454 1467 0 7526 117.367 2.285 8.092 2 U 1.002e+03 0.00e+00 m 0 1466 1457 1467 0 7527 117.367 2.504 8.092 2 U 3.160e+02 0.00e+00 m 0 1466 1458 1467 0 7530 117.367 4.280 8.092 2 U 1.694e+04 0.00e+00 m 0 1466 1469 1467 0 7531 117.367 2.691 8.092 2 U 3.960e+03 0.00e+00 m 0 1466 1471 1467 0 7532 117.367 3.108 8.092 2 U 2.858e+03 0.00e+00 m 0 1466 1472 1467 0 7535 117.367 8.045 8.092 2 U 1.785e+04 0.00e+00 m 0 1466 1481 1467 0 7536 112.574 6.821 6.821 3 U 1.363e+05 0.00e+00 m 0 1475 1476 1476 0 7537 112.574 8.092 6.821 2 U 4.210e+02 0.00e+00 m 0 1475 1467 1476 0 7538 112.574 4.280 6.821 2 U 7.320e+02 0.00e+00 m 0 1475 1469 1476 0 7539 112.574 2.691 6.821 2 U 3.574e+03 0.00e+00 m 0 1475 1471 1476 0 7540 112.574 3.108 6.821 2 U 3.693e+03 0.00e+00 m 0 1475 1472 1476 0 7541 112.574 7.550 6.821 2 U 6.419e+04 0.00e+00 m 0 1475 1477 1476 0 7542 112.574 7.550 7.550 3 U 7.837e+04 0.00e+00 m 0 1475 1477 1477 0 7543 112.574 8.092 7.550 2 U 6.000e+02 0.00e+00 m 0 1475 1467 1477 0 7544 112.574 4.280 7.550 2 U 1.006e+03 0.00e+00 m 0 1475 1469 1477 0 7545 112.574 2.691 7.550 2 U 5.458e+03 0.00e+00 m 0 1475 1471 1477 0 7546 112.574 3.108 7.550 2 U 5.490e+03 0.00e+00 m 0 1475 1472 1477 0 7547 112.574 6.821 7.550 2 U 7.009e+04 0.00e+00 m 0 1475 1476 1477 0 7548 118.590 8.045 8.045 3 U 3.055e+04 0.00e+00 m 0 1480 1481 1481 0 7549 118.590 8.092 8.045 2 U 1.983e+04 0.00e+00 m 0 1480 1467 1481 0 7550 118.590 4.280 8.045 2 U 5.233e+03 0.00e+00 m 0 1480 1469 1481 0 7551 118.590 2.691 8.045 2 U 6.200e+02 0.00e+00 m 0 1480 1471 1481 0 7552 118.590 3.108 8.045 2 U 7.830e+02 0.00e+00 m 0 1480 1472 1481 0 7555 118.590 4.498 8.045 2 U 1.478e+03 0.00e+00 m 0 1480 1483 1481 0 7556 118.590 1.391 8.045 2 U 3.313e+03 0.00e+00 m 0 1480 1485 1481 0 7557 118.590 1.689 8.045 2 U 2.243e+03 0.00e+00 m 0 1480 1486 1481 0 7558 118.590 1.197 8.045 2 U 1.317e+03 0.00e+00 m 0 1480 1489 1481 0 7559 118.590 1.321 8.045 2 U 2.340e+03 0.00e+00 m 0 1480 1490 1481 0 7560 118.590 1.521 8.045 2 U 5.990e+02 0.00e+00 m 0 1480 1493 1481 0 7561 118.590 1.521 8.045 2 U 5.990e+02 0.00e+00 m 0 1480 1494 1481 0 7564 118.590 8.324 8.045 2 U 2.950e+02 0.00e+00 m 0 1480 1506 1481 0 7565 121.012 8.324 8.324 3 U 1.887e+04 0.00e+00 m 0 1505 1506 1506 0 7566 121.012 8.045 8.324 2 U 6.170e+02 0.00e+00 m 0 1505 1481 1506 0 7567 121.012 4.498 8.324 2 U 6.772e+03 0.00e+00 m 0 1505 1483 1506 0 7568 121.012 1.391 8.324 2 U 7.420e+02 0.00e+00 m 0 1505 1485 1506 0 7569 121.012 1.689 8.324 2 U 1.461e+03 0.00e+00 m 0 1505 1486 1506 0 7570 121.012 1.197 8.324 2 U 6.480e+02 0.00e+00 m 0 1505 1489 1506 0 7571 121.012 1.321 8.324 2 U 6.060e+02 0.00e+00 m 0 1505 1490 1506 0 7572 121.012 1.521 8.324 2 U 1.227e+03 0.00e+00 m 0 1505 1493 1506 0 7573 121.012 1.521 8.324 2 U 1.227e+03 0.00e+00 m 0 1505 1494 1506 0 7576 121.012 4.503 8.324 2 U 6.772e+03 0.00e+00 m 0 1505 1508 1506 0 7577 121.012 1.860 8.324 2 U 3.043e+03 0.00e+00 m 0 1505 1510 1506 0 7578 121.012 1.952 8.324 2 U 2.504e+03 0.00e+00 m 0 1505 1511 1506 0 7579 121.012 2.246 8.324 2 U 1.839e+03 0.00e+00 m 0 1505 1514 1506 0 7580 121.012 2.236 8.324 2 U 1.958e+03 0.00e+00 m 0 1505 1515 1506 0 7583 121.012 8.788 8.324 2 U 2.190e+02 0.00e+00 m 0 1505 1524 1506 0 7584 112.165 6.737 6.737 3 U 5.655e+04 0.00e+00 m 0 1518 1519 1519 0 7586 112.165 4.503 6.737 2 U 2.490e+02 0.00e+00 m 0 1518 1508 1519 0 7589 112.165 2.246 6.737 2 U 1.092e+03 0.00e+00 m 0 1518 1514 1519 0 7590 112.165 2.236 6.737 2 U 1.529e+03 0.00e+00 m 0 1518 1515 1519 0 7591 112.165 7.432 6.737 2 U 2.443e+04 0.00e+00 m 0 1518 1520 1519 0 7592 112.165 7.432 7.432 3 U 4.027e+04 0.00e+00 m 0 1518 1520 1520 0 7597 112.165 2.246 7.432 2 U 1.858e+03 0.00e+00 m 0 1518 1514 1520 0 7598 112.165 2.236 7.432 2 U 2.918e+03 0.00e+00 m 0 1518 1515 1520 0 7599 112.165 6.737 7.432 2 U 2.333e+04 0.00e+00 m 0 1518 1519 1520 0 7600 119.006 8.788 8.788 3 U 4.097e+03 0.00e+00 m 0 1523 1524 1524 0 7602 119.006 4.503 8.788 2 U 1.257e+03 0.00e+00 m 0 1523 1508 1524 0 7604 119.006 1.952 8.788 2 U 9.940e+02 0.00e+00 m 0 1523 1511 1524 0 7609 119.006 4.681 8.788 2 U 7.530e+02 0.00e+00 m 0 1523 1526 1524 0 7610 119.006 1.985 8.788 2 U 1.215e+03 0.00e+00 m 0 1523 1528 1524 0 7611 119.006 0.781 8.788 2 U 3.950e+02 0.00e+00 m 0 1523 1529 1524 0 7612 119.006 2.135 8.788 2 U 3.130e+02 0.00e+00 m 0 1523 1535 1524 0 7613 119.006 1.952 8.788 2 U 9.940e+02 0.00e+00 m 0 1523 1536 1524 0 7880 115.862 7.257 7.257 3 U 9.799e+03 0.00e+00 m 0 1657 1658 1658 0 7881 115.862 7.107 7.257 2 U 1.540e+03 0.00e+00 m 0 1657 1633 1658 0 7882 115.862 3.812 7.257 2 U 7.040e+02 0.00e+00 m 0 1657 1635 1658 0 7883 115.862 1.147 7.257 2 U 6.440e+02 0.00e+00 m 0 1657 1637 1658 0 7884 115.862 1.310 7.257 2 U 5.430e+02 0.00e+00 m 0 1657 1638 1658 0 7891 115.862 5.108 7.257 2 U 6.530e+02 0.00e+00 m 0 1657 1660 1658 0 7893 115.862 3.119 7.257 2 U 4.900e+01 0.00e+00 m 0 1657 1663 1658 0 8034 118.949 0.779 8.506 1 U 1.117e+03 0.00e+00 m 0 110 0 111 0 8035 118.949 1.624 8.506 1 U 1.569e+03 0.00e+00 m 0 110 0 111 0 8042 119.029 1.086 8.174 1 U 3.233e+03 0.00e+00 m 0 120 0 121 0 8043 119.029 0.670 8.174 1 U 1.342e+03 0.00e+00 m 0 120 0 121 0 8065 120.101 5.035 8.968 1 U 2.352e+03 0.00e+00 m 0 143 0 144 0 8067 127.983 4.274 9.159 1 U 3.840e+02 0.00e+00 m 0 164 0 165 0 8114 113.991 6.828 7.311 1 U 3.642e+03 0.00e+00 m 0 326 0 327 0 8115 113.991 1.872 7.311 1 U 1.501e+03 0.00e+00 m 0 326 0 327 0 8116 113.991 0.851 7.311 1 U 2.103e+03 0.00e+00 m 0 326 0 327 0 8168 109.313 1.109 7.174 1 U 1.481e+03 0.00e+00 m 0 441 0 442 0 8169 109.313 0.737 7.174 1 U 3.087e+03 0.00e+00 m 0 441 0 442 0 8176 126.464 5.310 8.518 1 U 3.568e+03 0.00e+00 m 0 446 0 447 0 8181 128.125 5.259 8.195 1 U 7.761e+03 0.00e+00 m 0 467 0 468 0 8208 109.201 3.953 8.003 1 U 9.380e+02 0.00e+00 m 0 517 0 518 0 8209 109.201 3.643 8.003 1 U 6.480e+02 0.00e+00 m 0 517 0 518 0 8210 109.201 0.747 8.003 1 U 2.954e+03 0.00e+00 m 0 517 0 518 0 8212 113.067 0.742 8.240 1 U 1.153e+03 0.00e+00 m 0 524 0 525 0 8215 117.643 0.730 9.012 1 U 3.801e+03 0.00e+00 m 0 537 0 538 0 8216 117.643 2.338 9.012 1 U 1.870e+03 0.00e+00 m 0 537 0 538 0 8220 117.643 4.269 9.012 1 U 1.697e+03 0.00e+00 m 0 537 0 538 0 8228 117.643 9.193 9.012 1 U 2.882e+03 0.00e+00 m 0 537 0 538 0 8256 106.159 2.196 7.818 1 U 2.140e+02 0.00e+00 m 0 585 0 586 0 8267 106.159 7.455 7.818 1 U 1.537e+03 0.00e+00 m 0 585 0 586 0 8268 106.159 5.042 7.818 1 U 1.802e+03 0.00e+00 m 0 585 0 586 0 8269 114.780 7.079 8.276 1 U 6.920e+02 0.00e+00 m 0 598 0 599 0 8279 121.993 0.200 9.070 1 U 2.291e+03 0.00e+00 m 0 631 0 632 0 8280 121.993 0.133 9.070 1 U 1.785e+03 0.00e+00 m 0 631 0 632 0 8281 121.993 1.244 9.070 1 U 3.280e+02 0.00e+00 m 0 631 0 632 0 8285 123.265 0.136 9.306 1 U 3.510e+02 0.00e+00 m 0 654 0 655 0 8294 120.282 5.618 8.734 1 U 1.634e+03 0.00e+00 m 0 743 0 744 0 8318 115.429 1.251 6.748 1 U 3.210e+03 0.00e+00 m 0 811 0 812 0 8319 115.429 1.255 7.832 1 U 1.912e+03 0.00e+00 m 0 811 0 813 0 8320 116.435 7.566 8.048 1 U 2.617e+03 0.00e+00 m 0 816 0 817 0 8327 121.124 -0.136 8.090 1 U 3.267e+03 0.00e+00 m 0 856 0 857 0 8410 117.445 1.587 8.848 1 U 8.079e+03 0.00e+00 m 0 1066 0 1067 0 8411 117.445 1.809 8.848 1 U 1.149e+03 0.00e+00 m 0 1066 0 1067 0 8412 115.499 1.577 6.881 1 U 1.273e+04 0.00e+00 m 0 1076 0 1077 0 8413 115.499 0.325 6.881 1 U 2.565e+03 0.00e+00 m 0 1076 0 1077 0 8418 120.218 0.326 7.831 1 U 3.784e+03 0.00e+00 m 0 1087 0 1088 0 8446 114.057 1.094 7.054 1 U 8.400e+02 0.00e+00 m 0 1143 0 1144 0 8447 114.057 0.881 7.054 1 U 9.280e+02 0.00e+00 m 0 1143 0 1144 0 8448 114.057 0.903 7.994 1 U 5.620e+02 0.00e+00 m 0 1143 0 1145 0 8472 111.209 0.903 6.804 1 U 5.458e+03 0.00e+00 m 0 1197 0 1198 0 8473 111.169 0.972 6.745 1 U 6.807e+03 0.00e+00 m 0 1306 0 1308 0 8475 111.209 0.895 7.789 1 U 3.466e+03 0.00e+00 m 0 1197 0 1199 0 8487 120.970 0.841 8.381 1 U 3.107e+03 0.00e+00 m 0 1220 0 1221 0 8488 120.970 0.617 8.381 1 U 3.938e+03 0.00e+00 m 0 1220 0 1221 0 8515 111.169 0.976 7.565 1 U 5.675e+03 0.00e+00 m 0 1306 0 1307 0 8525 115.513 0.863 8.854 1 U 3.006e+03 0.00e+00 m 0 1696 0 1697 0 8562 121.993 8.802 9.070 1 U 2.733e+03 0.00e+00 m 0 631 0 632 0 8597 127.229 4.387 8.622 1 U 2.657e+03 0.00e+00 m 0 1747 1732 1748 0 8598 127.229 8.622 8.622 1 U 3.784e+03 0.00e+00 m 0 1747 1748 1748 0 8599 127.229 2.941 8.622 1 U 1.225e+03 0.00e+00 m 0 1747 0 1748 0 8600 115.445 2.783 8.414 1 U 1.097e+03 0.00e+00 m 0 774 779 775 0 8601 115.445 3.391 8.414 1 U 1.139e+03 0.00e+00 m 0 774 780 775 0 8606 115.445 8.414 8.414 1 U 4.807e+03 0.00e+00 m 0 774 775 775 0 8607 118.109 7.571 7.571 1 U 6.317e+03 0.00e+00 m 0 798 799 799 0 8608 118.109 3.455 7.571 1 U 1.127e+03 0.00e+00 m 0 798 801 799 0 8610 118.829 9.460 9.453 1 U 1.878e+03 0.00e+00 m 0 1358 1359 1359 0 8614 127.203 6.809 9.201 1 U 1.924e+03 0.00e+00 m 0 1347 1355 1352 0 8617 130.215 9.744 9.744 1 U 7.920e+03 0.00e+00 m 0 264 269 269 0 8618 130.215 7.155 9.744 1 U 2.581e+03 0.00e+00 m 0 264 265 269 0 8619 130.215 7.466 9.744 1 U 3.740e+02 0.00e+00 m 0 264 272 269 0 8637 130.479 9.505 9.505 1 U 5.049e+04 0.00e+00 m 0 787 792 792 0 8638 130.479 7.320 9.505 1 U 6.852e+03 0.00e+00 m 0 787 795 792 0 8639 130.479 6.702 9.505 1 U 1.083e+04 0.00e+00 m 0 787 788 792 0 8642 130.595 10.437 10.437 1 U 6.682e+04 0.00e+00 m 0 1009 1014 1014 0 8643 130.595 7.460 10.437 1 U 7.954e+03 0.00e+00 m 0 1009 1017 1014 0 8644 130.595 7.194 10.437 1 U 1.551e+04 0.00e+00 m 0 1009 1010 1014 0 # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #CYANAFORMAT NhH 8657 115.553 9.517 8.474 1 U 1.020e+03 0.00e+00 m 0 1230 0 1231 0 8671 122.347 4.724 8.142 1 U 8.440e+02 0.00e+00 m 0 62 0 63 0 8699 118.949 7.000 8.506 1 U 1.074e+03 0.00e+00 m 0 110 0 111 0 8707 119.029 0.972 8.174 1 U 1.458e+03 0.00e+00 m 0 120 0 121 0 8708 119.029 0.882 8.174 1 U 1.311e+03 0.00e+00 m 0 120 0 121 0 8709 119.029 0.780 8.174 1 U 1.185e+03 0.00e+00 m 0 120 0 121 0 8710 119.029 1.619 8.174 1 U 6.190e+02 0.00e+00 m 0 120 0 121 0 8725 119.029 4.599 8.174 1 U 1.223e+03 0.00e+00 m 0 120 0 121 0 8726 119.029 7.243 8.174 1 U 9.300e+02 0.00e+00 m 0 120 0 121 0 8734 120.101 8.516 8.968 1 U 9.880e+02 0.00e+00 m 0 143 0 144 0 8748 120.101 2.333 8.968 1 U 3.340e+02 0.00e+00 m 0 143 0 144 0 8756 120.101 0.983 8.968 1 U 4.871e+03 0.00e+00 m 0 143 0 144 0 8792 126.440 0.498 8.853 1 U 6.430e+02 0.00e+00 m 0 186 0 187 0 8793 126.440 0.193 8.853 1 U 8.120e+02 0.00e+00 m 0 186 0 187 0 8805 126.440 0.960 8.853 1 U 5.890e+02 0.00e+00 m 0 186 0 187 0 8808 119.925 0.202 8.543 1 U 2.160e+02 0.00e+00 m 0 211 0 212 0 8810 119.925 0.880 8.543 1 U 7.960e+02 0.00e+00 m 0 211 0 212 0 8811 119.925 1.889 8.543 1 U 3.090e+02 0.00e+00 m 0 211 0 212 0 8820 126.924 8.428 8.893 1 U 6.310e+02 0.00e+00 m 0 229 0 230 0 8828 126.924 5.133 8.893 1 U 7.950e+02 0.00e+00 m 0 229 0 230 0 8829 126.924 5.493 8.893 1 U 4.310e+02 0.00e+00 m 0 229 0 230 0 8841 124.253 4.461 6.922 1 U 4.810e+02 0.00e+00 m 0 275 0 276 0 8861 113.991 9.203 7.311 1 U 4.720e+02 0.00e+00 m 0 326 0 327 0 8862 113.991 2.750 7.311 1 U 3.880e+02 0.00e+00 m 0 326 0 327 0 8864 113.386 0.841 7.635 1 U 1.380e+02 0.00e+00 m 0 335 0 336 0 8877 116.092 9.289 8.677 1 U 2.920e+02 0.00e+00 m 0 340 0 341 0 8895 113.807 9.078 8.804 1 U 1.235e+03 0.00e+00 m 0 368 0 369 0 8923 113.807 4.614 8.804 1 U 6.470e+02 0.00e+00 m 0 368 0 369 0 8924 113.807 4.545 8.804 1 U 2.870e+02 0.00e+00 m 0 368 0 369 0 8937 123.887 0.514 8.920 1 U 8.840e+02 0.00e+00 m 0 389 0 390 0 8938 123.887 0.838 8.920 1 U 4.799e+03 0.00e+00 m 0 389 0 390 0 8940 123.887 1.164 8.920 1 U 1.580e+02 0.00e+00 m 0 389 0 390 0 8941 123.887 1.603 8.920 1 U 2.450e+02 0.00e+00 m 0 389 0 390 0 8959 115.929 5.395 7.449 1 U 1.090e+03 0.00e+00 m 0 399 0 400 0 8963 123.887 6.354 8.920 1 U 2.440e+02 0.00e+00 m 0 389 0 390 0 8965 123.887 5.118 8.920 1 U 4.900e+01 0.00e+00 m 0 389 0 390 0 8971 115.929 7.841 7.449 1 U 7.850e+02 0.00e+00 m 0 399 0 400 0 8976 126.865 8.868 9.000 1 U 1.301e+03 0.00e+00 m 0 417 0 418 0 8980 119.236 3.948 9.176 1 U 6.640e+02 0.00e+00 m 0 428 0 429 0 8981 119.236 3.710 9.176 1 U 3.100e+02 0.00e+00 m 0 428 0 429 0 8982 126.865 1.159 9.000 1 U 9.360e+02 0.00e+00 m 0 417 0 418 0 8983 126.865 1.442 9.000 1 U 8.730e+02 0.00e+00 m 0 417 0 418 0 8984 126.865 1.637 9.000 1 U 8.740e+02 0.00e+00 m 0 417 0 418 0 8996 119.236 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