data_15652 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the uncharacterized protein from Rhodospirillum rubrum gene locus Rru_A0810. Northeast Structural Genomics Target RrR43. ; _BMRB_accession_number 15652 _BMRB_flat_file_name bmr15652.str _Entry_type original _Submission_date 2008-02-04 _Accession_date 2008-02-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rossi Paolo . . 2 Wang Huang . . 3 Jiang Mei . . 4 Foote Erica L. . 5 Xiao Rong . . 6 Liu Jinfeng . . 7 Swapna G.V.T. . . 8 Acton Thomas B. . 9 Baran Michael C. . 10 Rost Burkhard . . 11 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 571 "13C chemical shifts" 435 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-12 update BMRB 'added time domain data' 2008-02-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the uncharacterized protein from Rhodospirillum rubrum gene locus Rru_A0810. Northeast Structural Genomics Target RrR43.' _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 Rossi Paolo . . 2 Xiao Rong . . 3 Acton Thomas B. . 4 Montelione Gaetano T. . stop_ _Journal_abbreviation . _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 NESG 'Solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RrR43 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RrR43 $RrR43 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_RrR43 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RrR43 _Molecular_mass 11870.668 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MAKAQPIEIAGHEFARKADA LAFMKVMLNRYRPGDIVSTV DGAFLVEALKRHPDATSKIG PGVRNFEVRSADYGTQCFWI LRTDGSEERFSYKKCVLEHH HHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 ALA 5 GLN 6 PRO 7 ILE 8 GLU 9 ILE 10 ALA 11 GLY 12 HIS 13 GLU 14 PHE 15 ALA 16 ARG 17 LYS 18 ALA 19 ASP 20 ALA 21 LEU 22 ALA 23 PHE 24 MET 25 LYS 26 VAL 27 MET 28 LEU 29 ASN 30 ARG 31 TYR 32 ARG 33 PRO 34 GLY 35 ASP 36 ILE 37 VAL 38 SER 39 THR 40 VAL 41 ASP 42 GLY 43 ALA 44 PHE 45 LEU 46 VAL 47 GLU 48 ALA 49 LEU 50 LYS 51 ARG 52 HIS 53 PRO 54 ASP 55 ALA 56 THR 57 SER 58 LYS 59 ILE 60 GLY 61 PRO 62 GLY 63 VAL 64 ARG 65 ASN 66 PHE 67 GLU 68 VAL 69 ARG 70 SER 71 ALA 72 ASP 73 TYR 74 GLY 75 THR 76 GLN 77 CYS 78 PHE 79 TRP 80 ILE 81 LEU 82 ARG 83 THR 84 ASP 85 GLY 86 SER 87 GLU 88 GLU 89 ARG 90 PHE 91 SER 92 TYR 93 LYS 94 LYS 95 CYS 96 VAL 97 LEU 98 GLU 99 HIS 100 HIS 101 HIS 102 HIS 103 HIS 104 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2K0M "Solution Nmr Structure Of The Uncharacterized Protein From Rhodospirillum Rubrum Gene Locus Rru_a0810. Northeast Structural Gen" 100.00 104 100.00 100.00 3.26e-71 GB ABC21614 "conserved hypothetical protein [Rhodospirillum rubrum ATCC 11170]" 92.31 96 100.00 100.00 1.29e-64 GB AEO47305 "hypothetical protein F11_04175 [Rhodospirillum rubrum F11]" 92.31 96 100.00 100.00 1.29e-64 REF WP_011388568 "hypothetical protein [Rhodospirillum rubrum]" 92.31 96 100.00 100.00 1.29e-64 REF YP_425901 "hypothetical protein Rru_A0810 [Rhodospirillum rubrum ATCC 11170]" 92.31 96 100.00 100.00 1.29e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $RrR43 'Rhodospirillum rubrum' 1085 Bacteria . Rhodospirillum rubrum 'ATCC 11170 / NCIB 8255' Rru_A0810 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 $RrR43 'recombinant technology' . Escherichia coli BL21(DE3)+Magic 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details RrR43.004 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RrR43 1.15 mM '[U-5% 13C; U-100% 15N]' MES 20 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DSS 50 uM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details RrR43.002 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RrR43 1.05 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DSS 50 uM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' 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_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.112 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task visualization stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molprobity _Saveframe_category software _Name MolProbity _Version . loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task validation stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_2D_1H-13C_HSQC_(aliph)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (aliph)' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(aliph)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aliph)' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(stereomethyl)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (stereomethyl)' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_(arom)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (arom)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(arom)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (arom)' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (stereomethyl)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 . 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 $SPARKY stop_ loop_ _Experiment_label '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY (aliph)' '3D 1H-13C NOESY (arom)' 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 RrR43 _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 2 2 ALA HA H 4.102 0.03 1 2 2 2 ALA HB H 1.525 0.03 1 3 2 2 ALA CA C 51.775 0.3 1 4 2 2 ALA CB C 19.665 0.3 1 5 3 3 LYS HA H 4.329 0.03 1 6 3 3 LYS HB2 H 1.813 0.03 2 7 3 3 LYS HB3 H 1.785 0.03 2 8 3 3 LYS HD2 H 1.704 0.03 2 9 3 3 LYS HE2 H 3.011 0.03 2 10 3 3 LYS HE3 H 3.011 0.03 2 11 3 3 LYS HG2 H 1.465 0.03 2 12 3 3 LYS HG3 H 1.467 0.03 2 13 3 3 LYS C C 176.086 0.3 1 14 3 3 LYS CA C 56.354 0.3 1 15 3 3 LYS CB C 33.325 0.3 1 16 3 3 LYS CD C 29.251 0.3 1 17 3 3 LYS CE C 42.183 0.3 1 18 3 3 LYS CG C 24.707 0.3 1 19 4 4 ALA H H 8.515 0.03 1 20 4 4 ALA HA H 4.356 0.03 1 21 4 4 ALA HB H 1.417 0.03 1 22 4 4 ALA C C 177.307 0.3 1 23 4 4 ALA CA C 52.316 0.3 1 24 4 4 ALA CB C 19.421 0.3 1 25 4 4 ALA N N 126.866 0.3 1 26 5 5 GLN H H 8.521 0.03 1 27 5 5 GLN HA H 4.652 0.03 1 28 5 5 GLN HB2 H 2.067 0.03 2 29 5 5 GLN HB3 H 1.920 0.03 2 30 5 5 GLN HE21 H 7.572 0.03 1 31 5 5 GLN HE22 H 6.879 0.03 1 32 5 5 GLN HG2 H 2.379 0.03 2 33 5 5 GLN HG3 H 2.379 0.03 2 34 5 5 GLN C C 173.576 0.3 1 35 5 5 GLN CA C 53.470 0.3 1 36 5 5 GLN CB C 29.457 0.3 1 37 5 5 GLN CG C 33.603 0.3 1 38 5 5 GLN N N 122.182 0.3 1 39 5 5 GLN NE2 N 112.508 0.3 1 40 6 6 PRO HA H 4.587 0.03 1 41 6 6 PRO HB2 H 2.194 0.03 2 42 6 6 PRO HB3 H 1.725 0.03 2 43 6 6 PRO HD2 H 3.751 0.03 2 44 6 6 PRO HD3 H 3.690 0.03 2 45 6 6 PRO HG2 H 1.952 0.03 2 46 6 6 PRO HG3 H 1.907 0.03 2 47 6 6 PRO C C 176.481 0.3 1 48 6 6 PRO CA C 63.028 0.3 1 49 6 6 PRO CB C 32.905 0.3 1 50 6 6 PRO CD C 50.736 0.3 1 51 6 6 PRO CG C 27.054 0.3 1 52 7 7 ILE H H 8.581 0.03 1 53 7 7 ILE HA H 4.245 0.03 1 54 7 7 ILE HB H 1.876 0.03 1 55 7 7 ILE HD1 H 0.721 0.03 1 56 7 7 ILE HG12 H 1.539 0.03 2 57 7 7 ILE HG13 H 1.053 0.03 2 58 7 7 ILE HG2 H 0.864 0.03 1 59 7 7 ILE C C 174.129 0.3 1 60 7 7 ILE CA C 60.613 0.3 1 61 7 7 ILE CB C 40.266 0.3 1 62 7 7 ILE CD1 C 13.916 0.3 1 63 7 7 ILE CG1 C 27.605 0.3 1 64 7 7 ILE CG2 C 17.505 0.3 1 65 7 7 ILE N N 120.418 0.3 1 66 8 8 GLU H H 8.572 0.03 1 67 8 8 GLU HA H 5.363 0.03 1 68 8 8 GLU HB2 H 1.986 0.03 2 69 8 8 GLU HB3 H 1.812 0.03 2 70 8 8 GLU HG2 H 2.131 0.03 2 71 8 8 GLU HG3 H 1.829 0.03 2 72 8 8 GLU C C 175.806 0.3 1 73 8 8 GLU CA C 54.749 0.3 1 74 8 8 GLU CB C 31.505 0.3 1 75 8 8 GLU CG C 36.104 0.3 1 76 8 8 GLU N N 128.440 0.3 1 77 9 9 ILE H H 8.591 0.03 1 78 9 9 ILE HA H 4.111 0.03 1 79 9 9 ILE HB H 1.701 0.03 1 80 9 9 ILE HD1 H 0.669 0.03 1 81 9 9 ILE HG12 H 1.508 0.03 2 82 9 9 ILE HG13 H 0.827 0.03 2 83 9 9 ILE HG2 H 0.126 0.03 1 84 9 9 ILE C C 174.977 0.3 1 85 9 9 ILE CA C 60.967 0.3 1 86 9 9 ILE CB C 41.559 0.3 1 87 9 9 ILE CD1 C 13.382 0.3 1 88 9 9 ILE CG1 C 27.368 0.3 1 89 9 9 ILE CG2 C 17.426 0.3 1 90 9 9 ILE N N 123.957 0.3 1 91 10 10 ALA H H 9.398 0.03 1 92 10 10 ALA HA H 4.072 0.03 1 93 10 10 ALA HB H 1.454 0.03 1 94 10 10 ALA C C 177.026 0.3 1 95 10 10 ALA CA C 52.646 0.3 1 96 10 10 ALA CB C 18.121 0.3 1 97 10 10 ALA N N 130.074 0.3 1 98 11 11 GLY H H 8.958 0.03 1 99 11 11 GLY HA2 H 4.046 0.03 2 100 11 11 GLY HA3 H 3.570 0.03 2 101 11 11 GLY C C 174.139 0.3 1 102 11 11 GLY CA C 45.467 0.3 1 103 11 11 GLY N N 105.460 0.3 1 104 12 12 HIS H H 8.189 0.03 1 105 12 12 HIS HA H 4.325 0.03 1 106 12 12 HIS HB2 H 3.145 0.03 2 107 12 12 HIS HB3 H 2.258 0.03 2 108 12 12 HIS HD2 H 7.093 0.03 1 109 12 12 HIS HE1 H 8.450 0.03 1 110 12 12 HIS C C 173.060 0.3 1 111 12 12 HIS CA C 54.628 0.3 1 112 12 12 HIS CB C 30.432 0.3 1 113 12 12 HIS CD2 C 120.709 0.3 1 114 12 12 HIS CE1 C 136.779 0.3 1 115 12 12 HIS N N 120.216 0.3 1 116 13 13 GLU H H 8.338 0.03 1 117 13 13 GLU HA H 4.659 0.03 1 118 13 13 GLU HB2 H 1.741 0.03 2 119 13 13 GLU HB3 H 1.741 0.03 2 120 13 13 GLU HG2 H 2.047 0.03 2 121 13 13 GLU HG3 H 1.870 0.03 2 122 13 13 GLU C C 175.231 0.3 1 123 13 13 GLU CA C 55.147 0.3 1 124 13 13 GLU CB C 31.218 0.3 1 125 13 13 GLU CG C 36.844 0.3 1 126 13 13 GLU N N 122.925 0.3 1 127 14 14 PHE H H 9.117 0.03 1 128 14 14 PHE HA H 4.941 0.03 1 129 14 14 PHE HB2 H 3.143 0.03 2 130 14 14 PHE HB3 H 2.806 0.03 2 131 14 14 PHE HD1 H 7.111 0.03 3 132 14 14 PHE HD2 H 7.114 0.03 3 133 14 14 PHE HE1 H 7.059 0.03 3 134 14 14 PHE HE2 H 7.059 0.03 3 135 14 14 PHE HZ H 5.906 0.03 1 136 14 14 PHE C C 175.179 0.3 1 137 14 14 PHE CA C 56.302 0.3 1 138 14 14 PHE CB C 41.499 0.3 1 139 14 14 PHE CD1 C 132.423 0.3 3 140 14 14 PHE CD2 C 132.423 0.3 3 141 14 14 PHE CE1 C 131.052 0.3 3 142 14 14 PHE CE2 C 131.052 0.3 3 143 14 14 PHE CZ C 128.228 0.3 1 144 14 14 PHE N N 123.141 0.3 1 145 15 15 ALA H H 9.393 0.03 1 146 15 15 ALA HA H 4.130 0.03 1 147 15 15 ALA HB H 1.549 0.03 1 148 15 15 ALA C C 177.675 0.3 1 149 15 15 ALA CA C 54.880 0.3 1 150 15 15 ALA CB C 18.986 0.3 1 151 15 15 ALA N N 126.102 0.3 1 152 16 16 ARG H H 7.756 0.03 1 153 16 16 ARG HA H 4.809 0.03 1 154 16 16 ARG HB2 H 2.183 0.03 2 155 16 16 ARG HB3 H 1.859 0.03 2 156 16 16 ARG HD2 H 3.283 0.03 2 157 16 16 ARG HD3 H 3.283 0.03 2 158 16 16 ARG HG2 H 1.768 0.03 2 159 16 16 ARG HG3 H 1.532 0.03 2 160 16 16 ARG C C 177.344 0.3 1 161 16 16 ARG CA C 53.409 0.3 1 162 16 16 ARG CB C 33.323 0.3 1 163 16 16 ARG CD C 43.412 0.3 1 164 16 16 ARG CG C 26.389 0.3 1 165 16 16 ARG N N 110.189 0.3 1 166 17 17 LYS H H 9.303 0.03 1 167 17 17 LYS HA H 3.742 0.03 1 168 17 17 LYS HB2 H 1.927 0.03 2 169 17 17 LYS HB3 H 1.838 0.03 2 170 17 17 LYS HD2 H 1.757 0.03 2 171 17 17 LYS HD3 H 1.757 0.03 2 172 17 17 LYS HE2 H 3.030 0.03 2 173 17 17 LYS HE3 H 3.030 0.03 2 174 17 17 LYS HG2 H 1.544 0.03 2 175 17 17 LYS HG3 H 1.365 0.03 2 176 17 17 LYS C C 178.667 0.3 1 177 17 17 LYS CA C 60.663 0.3 1 178 17 17 LYS CB C 32.005 0.3 1 179 17 17 LYS CD C 29.658 0.3 1 180 17 17 LYS CE C 42.298 0.3 1 181 17 17 LYS CG C 25.526 0.3 1 182 17 17 LYS N N 125.242 0.3 1 183 18 18 ALA H H 8.777 0.03 1 184 18 18 ALA HA H 4.046 0.03 1 185 18 18 ALA HB H 1.429 0.03 1 186 18 18 ALA C C 180.134 0.3 1 187 18 18 ALA CA C 55.181 0.3 1 188 18 18 ALA CB C 18.633 0.3 1 189 18 18 ALA N N 118.670 0.3 1 190 19 19 ASP H H 7.454 0.03 1 191 19 19 ASP HA H 4.586 0.03 1 192 19 19 ASP HB2 H 3.180 0.03 2 193 19 19 ASP HB3 H 3.105 0.03 2 194 19 19 ASP C C 178.469 0.3 1 195 19 19 ASP CA C 57.082 0.3 1 196 19 19 ASP CB C 41.304 0.3 1 197 19 19 ASP N N 117.020 0.3 1 198 20 20 ALA H H 7.123 0.03 1 199 20 20 ALA HA H 2.604 0.03 1 200 20 20 ALA HB H 0.914 0.03 1 201 20 20 ALA C C 178.706 0.3 1 202 20 20 ALA CA C 54.453 0.3 1 203 20 20 ALA CB C 18.199 0.3 1 204 20 20 ALA N N 124.691 0.3 1 205 21 21 LEU H H 7.871 0.03 1 206 21 21 LEU HA H 4.008 0.03 1 207 21 21 LEU HB2 H 1.865 0.03 2 208 21 21 LEU HB3 H 1.733 0.03 2 209 21 21 LEU HD1 H 0.951 0.03 1 210 21 21 LEU HD2 H 0.983 0.03 1 211 21 21 LEU HG H 1.723 0.03 1 212 21 21 LEU C C 179.041 0.3 1 213 21 21 LEU CA C 58.398 0.3 1 214 21 21 LEU CB C 41.382 0.3 1 215 21 21 LEU CD1 C 25.576 0.3 1 216 21 21 LEU CD2 C 23.980 0.3 1 217 21 21 LEU CG C 27.265 0.3 1 218 21 21 LEU N N 116.889 0.3 1 219 22 22 ALA H H 7.972 0.03 1 220 22 22 ALA HA H 4.158 0.03 1 221 22 22 ALA HB H 1.587 0.03 1 222 22 22 ALA C C 179.288 0.3 1 223 22 22 ALA CA C 55.180 0.3 1 224 22 22 ALA CB C 18.013 0.3 1 225 22 22 ALA N N 121.219 0.3 1 226 23 23 PHE H H 7.546 0.03 1 227 23 23 PHE HA H 4.081 0.03 1 228 23 23 PHE HB2 H 3.199 0.03 2 229 23 23 PHE HB3 H 3.009 0.03 2 230 23 23 PHE HD1 H 6.772 0.03 3 231 23 23 PHE HD2 H 6.773 0.03 3 232 23 23 PHE HE1 H 6.365 0.03 3 233 23 23 PHE HE2 H 6.362 0.03 3 234 23 23 PHE HZ H 6.692 0.03 1 235 23 23 PHE C C 178.515 0.3 1 236 23 23 PHE CA C 61.520 0.3 1 237 23 23 PHE CB C 40.296 0.3 1 238 23 23 PHE CD1 C 131.812 0.3 3 239 23 23 PHE CD2 C 131.812 0.3 3 240 23 23 PHE CE1 C 131.373 0.3 3 241 23 23 PHE CE2 C 131.360 0.3 3 242 23 23 PHE CZ C 129.370 0.3 1 243 23 23 PHE N N 119.034 0.3 1 244 24 24 MET H H 7.595 0.03 1 245 24 24 MET HA H 3.768 0.03 1 246 24 24 MET HB2 H 2.017 0.03 2 247 24 24 MET HB3 H 1.343 0.03 2 248 24 24 MET HE H 1.958 0.03 1 249 24 24 MET HG2 H 2.841 0.03 2 250 24 24 MET HG3 H 2.280 0.03 2 251 24 24 MET C C 176.037 0.3 1 252 24 24 MET CA C 59.901 0.3 1 253 24 24 MET CB C 34.008 0.3 1 254 24 24 MET CE C 17.732 0.3 1 255 24 24 MET CG C 35.487 0.3 1 256 24 24 MET N N 118.377 0.3 1 257 25 25 LYS H H 8.131 0.03 1 258 25 25 LYS HA H 3.747 0.03 1 259 25 25 LYS HB2 H 2.004 0.03 2 260 25 25 LYS HB3 H 2.022 0.03 2 261 25 25 LYS HD2 H 1.761 0.03 2 262 25 25 LYS HD3 H 1.761 0.03 2 263 25 25 LYS HE2 H 3.000 0.03 2 264 25 25 LYS HE3 H 3.000 0.03 2 265 25 25 LYS HG2 H 1.445 0.03 2 266 25 25 LYS HG3 H 1.355 0.03 2 267 25 25 LYS C C 178.865 0.3 1 268 25 25 LYS CA C 59.994 0.3 1 269 25 25 LYS CB C 32.365 0.3 1 270 25 25 LYS CD C 29.667 0.3 1 271 25 25 LYS CE C 42.271 0.3 1 272 25 25 LYS CG C 25.472 0.3 1 273 25 25 LYS N N 121.901 0.3 1 274 26 26 VAL H H 7.986 0.03 1 275 26 26 VAL HA H 3.515 0.03 1 276 26 26 VAL HB H 1.898 0.03 1 277 26 26 VAL HG1 H 0.777 0.03 1 278 26 26 VAL HG2 H 1.004 0.03 1 279 26 26 VAL C C 178.654 0.3 1 280 26 26 VAL CA C 66.337 0.3 1 281 26 26 VAL CB C 31.302 0.3 1 282 26 26 VAL CG1 C 21.302 0.3 1 283 26 26 VAL CG2 C 22.974 0.3 1 284 26 26 VAL N N 119.393 0.3 1 285 27 27 MET H H 7.232 0.03 1 286 27 27 MET HA H 3.586 0.03 1 287 27 27 MET HB2 H 2.108 0.03 2 288 27 27 MET HB3 H 1.914 0.03 2 289 27 27 MET HE H 1.721 0.03 1 290 27 27 MET HG2 H 2.559 0.03 2 291 27 27 MET HG3 H 2.212 0.03 2 292 27 27 MET C C 177.564 0.3 1 293 27 27 MET CA C 59.113 0.3 1 294 27 27 MET CB C 34.025 0.3 1 295 27 27 MET CE C 16.017 0.3 1 296 27 27 MET CG C 30.370 0.3 1 297 27 27 MET N N 119.647 0.3 1 298 28 28 LEU H H 8.201 0.03 1 299 28 28 LEU HA H 3.733 0.03 1 300 28 28 LEU HB2 H 1.846 0.03 2 301 28 28 LEU HB3 H 1.311 0.03 2 302 28 28 LEU HD1 H -0.097 0.03 1 303 28 28 LEU HD2 H 0.719 0.03 1 304 28 28 LEU HG H 1.220 0.03 1 305 28 28 LEU C C 178.075 0.3 1 306 28 28 LEU CA C 57.980 0.3 1 307 28 28 LEU CB C 41.151 0.3 1 308 28 28 LEU CD1 C 21.788 0.3 1 309 28 28 LEU CD2 C 26.113 0.3 1 310 28 28 LEU CG C 26.652 0.3 1 311 28 28 LEU N N 118.420 0.3 1 312 29 29 ASN H H 7.579 0.03 1 313 29 29 ASN HA H 4.512 0.03 1 314 29 29 ASN HB2 H 2.845 0.03 2 315 29 29 ASN HB3 H 2.726 0.03 2 316 29 29 ASN HD21 H 7.503 0.03 1 317 29 29 ASN HD22 H 6.842 0.03 1 318 29 29 ASN C C 176.087 0.3 1 319 29 29 ASN CA C 54.286 0.3 1 320 29 29 ASN CB C 38.984 0.3 1 321 29 29 ASN N N 112.254 0.3 1 322 29 29 ASN ND2 N 111.639 0.3 1 323 30 30 ARG H H 7.621 0.03 1 324 30 30 ARG HA H 4.169 0.03 1 325 30 30 ARG HB2 H 1.762 0.03 2 326 30 30 ARG HB3 H 1.527 0.03 2 327 30 30 ARG HD2 H 3.067 0.03 2 328 30 30 ARG HD3 H 2.966 0.03 2 329 30 30 ARG HG2 H 1.567 0.03 2 330 30 30 ARG HG3 H 1.469 0.03 2 331 30 30 ARG C C 175.926 0.3 1 332 30 30 ARG CA C 57.482 0.3 1 333 30 30 ARG CB C 30.404 0.3 1 334 30 30 ARG CD C 43.834 0.3 1 335 30 30 ARG CG C 28.370 0.3 1 336 30 30 ARG N N 118.878 0.3 1 337 31 31 TYR H H 7.287 0.03 1 338 31 31 TYR HA H 4.690 0.03 1 339 31 31 TYR HB2 H 3.249 0.03 2 340 31 31 TYR HB3 H 2.743 0.03 2 341 31 31 TYR HD1 H 7.577 0.03 3 342 31 31 TYR HD2 H 7.577 0.03 3 343 31 31 TYR HE1 H 6.953 0.03 3 344 31 31 TYR HE2 H 6.953 0.03 3 345 31 31 TYR C C 174.348 0.3 1 346 31 31 TYR CA C 58.118 0.3 1 347 31 31 TYR CB C 43.045 0.3 1 348 31 31 TYR CD1 C 134.338 0.3 3 349 31 31 TYR CD2 C 134.338 0.3 3 350 31 31 TYR CE1 C 118.556 0.3 3 351 31 31 TYR CE2 C 118.556 0.3 3 352 31 31 TYR N N 118.414 0.3 1 353 32 32 ARG H H 9.314 0.03 1 354 32 32 ARG HA H 4.913 0.03 1 355 32 32 ARG HB2 H 1.803 0.03 2 356 32 32 ARG HB3 H 1.674 0.03 2 357 32 32 ARG HD2 H 3.291 0.03 2 358 32 32 ARG HD3 H 3.231 0.03 2 359 32 32 ARG HG2 H 1.699 0.03 2 360 32 32 ARG HG3 H 1.699 0.03 2 361 32 32 ARG C C 173.525 0.3 1 362 32 32 ARG CA C 52.775 0.3 1 363 32 32 ARG CB C 30.292 0.3 1 364 32 32 ARG CD C 43.180 0.3 1 365 32 32 ARG CG C 26.746 0.3 1 366 32 32 ARG N N 121.876 0.3 1 367 33 33 PRO HA H 3.870 0.03 1 368 33 33 PRO HB2 H 2.327 0.03 2 369 33 33 PRO HB3 H 1.901 0.03 2 370 33 33 PRO HD2 H 3.925 0.03 2 371 33 33 PRO HD3 H 3.454 0.03 2 372 33 33 PRO HG2 H 2.166 0.03 2 373 33 33 PRO HG3 H 1.555 0.03 2 374 33 33 PRO C C 177.517 0.3 1 375 33 33 PRO CA C 64.332 0.3 1 376 33 33 PRO CB C 31.655 0.3 1 377 33 33 PRO CD C 50.235 0.3 1 378 33 33 PRO CG C 28.989 0.3 1 379 34 34 GLY H H 9.584 0.03 1 380 34 34 GLY HA2 H 4.422 0.03 2 381 34 34 GLY HA3 H 3.725 0.03 2 382 34 34 GLY C C 174.605 0.3 1 383 34 34 GLY CA C 44.745 0.3 1 384 34 34 GLY N N 115.669 0.3 1 385 35 35 ASP H H 8.252 0.03 1 386 35 35 ASP HA H 4.691 0.03 1 387 35 35 ASP HB2 H 3.080 0.03 2 388 35 35 ASP HB3 H 2.856 0.03 2 389 35 35 ASP C C 175.279 0.3 1 390 35 35 ASP CA C 55.195 0.3 1 391 35 35 ASP CB C 42.301 0.3 1 392 35 35 ASP N N 122.076 0.3 1 393 36 36 ILE H H 8.194 0.03 1 394 36 36 ILE HA H 4.546 0.03 1 395 36 36 ILE HB H 1.886 0.03 1 396 36 36 ILE HD1 H 0.845 0.03 1 397 36 36 ILE HG12 H 1.631 0.03 2 398 36 36 ILE HG13 H 1.411 0.03 2 399 36 36 ILE HG2 H 1.062 0.03 1 400 36 36 ILE C C 176.709 0.3 1 401 36 36 ILE CA C 59.572 0.3 1 402 36 36 ILE CB C 37.870 0.3 1 403 36 36 ILE CD1 C 11.832 0.3 1 404 36 36 ILE CG1 C 27.916 0.3 1 405 36 36 ILE CG2 C 17.467 0.3 1 406 36 36 ILE N N 120.260 0.3 1 407 37 37 VAL H H 7.963 0.03 1 408 37 37 VAL HA H 3.671 0.03 1 409 37 37 VAL HB H 2.013 0.03 1 410 37 37 VAL HG1 H 0.848 0.03 1 411 37 37 VAL HG2 H 0.617 0.03 1 412 37 37 VAL C C 176.530 0.3 1 413 37 37 VAL CA C 62.969 0.3 1 414 37 37 VAL CB C 32.201 0.3 1 415 37 37 VAL CG1 C 21.538 0.3 1 416 37 37 VAL CG2 C 22.171 0.3 1 417 37 37 VAL N N 126.533 0.3 1 418 38 38 SER H H 8.852 0.03 1 419 38 38 SER HA H 4.600 0.03 1 420 38 38 SER HB2 H 4.532 0.03 2 421 38 38 SER HB3 H 4.363 0.03 2 422 38 38 SER C C 174.950 0.3 1 423 38 38 SER CA C 58.147 0.3 1 424 38 38 SER CB C 65.224 0.3 1 425 38 38 SER N N 122.752 0.3 1 426 39 39 THR H H 8.870 0.03 1 427 39 39 THR HA H 4.153 0.03 1 428 39 39 THR HB H 4.271 0.03 1 429 39 39 THR HG2 H 1.401 0.03 1 430 39 39 THR C C 177.855 0.3 1 431 39 39 THR CA C 66.299 0.3 1 432 39 39 THR CB C 68.559 0.3 1 433 39 39 THR CG2 C 22.270 0.3 1 434 39 39 THR N N 116.391 0.3 1 435 40 40 VAL H H 8.018 0.03 1 436 40 40 VAL HA H 4.028 0.03 1 437 40 40 VAL HB H 2.057 0.03 1 438 40 40 VAL HG1 H 1.082 0.03 1 439 40 40 VAL HG2 H 1.149 0.03 1 440 40 40 VAL C C 178.339 0.3 1 441 40 40 VAL CA C 65.776 0.3 1 442 40 40 VAL CB C 32.139 0.3 1 443 40 40 VAL CG1 C 20.919 0.3 1 444 40 40 VAL CG2 C 22.224 0.3 1 445 40 40 VAL N N 121.035 0.3 1 446 41 41 ASP H H 7.610 0.03 1 447 41 41 ASP HA H 4.570 0.03 1 448 41 41 ASP HB2 H 3.115 0.03 2 449 41 41 ASP HB3 H 2.865 0.03 2 450 41 41 ASP C C 178.746 0.3 1 451 41 41 ASP CA C 57.492 0.3 1 452 41 41 ASP CB C 39.740 0.3 1 453 41 41 ASP N N 124.108 0.3 1 454 42 42 GLY H H 9.363 0.03 1 455 42 42 GLY HA2 H 4.186 0.03 2 456 42 42 GLY HA3 H 3.584 0.03 2 457 42 42 GLY C C 175.329 0.3 1 458 42 42 GLY CA C 46.944 0.3 1 459 42 42 GLY N N 109.572 0.3 1 460 43 43 ALA H H 7.949 0.03 1 461 43 43 ALA HA H 4.240 0.03 1 462 43 43 ALA HB H 1.617 0.03 1 463 43 43 ALA C C 180.375 0.3 1 464 43 43 ALA CA C 54.897 0.3 1 465 43 43 ALA CB C 17.895 0.3 1 466 43 43 ALA N N 123.561 0.3 1 467 44 44 PHE H H 7.337 0.03 1 468 44 44 PHE HA H 3.957 0.03 1 469 44 44 PHE HB2 H 3.534 0.03 2 470 44 44 PHE HB3 H 3.366 0.03 2 471 44 44 PHE HD1 H 6.990 0.03 3 472 44 44 PHE HD2 H 6.989 0.03 3 473 44 44 PHE HE1 H 7.138 0.03 3 474 44 44 PHE HE2 H 7.138 0.03 3 475 44 44 PHE HZ H 6.950 0.03 1 476 44 44 PHE C C 177.252 0.3 1 477 44 44 PHE CA C 61.508 0.3 1 478 44 44 PHE CB C 38.993 0.3 1 479 44 44 PHE CD1 C 132.278 0.3 3 480 44 44 PHE CD2 C 132.278 0.3 3 481 44 44 PHE CE1 C 130.837 0.3 3 482 44 44 PHE CE2 C 130.837 0.3 3 483 44 44 PHE CZ C 129.162 0.3 1 484 44 44 PHE N N 118.542 0.3 1 485 45 45 LEU H H 8.301 0.03 1 486 45 45 LEU HA H 3.741 0.03 1 487 45 45 LEU HB2 H 0.104 0.03 2 488 45 45 LEU HB3 H 1.023 0.03 2 489 45 45 LEU HD1 H -0.437 0.03 1 490 45 45 LEU HD2 H 0.151 0.03 1 491 45 45 LEU HG H 1.374 0.03 1 492 45 45 LEU C C 178.847 0.3 1 493 45 45 LEU CA C 57.643 0.3 1 494 45 45 LEU CB C 41.274 0.3 1 495 45 45 LEU CD1 C 25.165 0.3 1 496 45 45 LEU CD2 C 21.047 0.3 1 497 45 45 LEU CG C 25.336 0.3 1 498 45 45 LEU N N 119.345 0.3 1 499 46 46 VAL H H 8.562 0.03 1 500 46 46 VAL HA H 3.759 0.03 1 501 46 46 VAL HB H 2.247 0.03 1 502 46 46 VAL HG1 H 1.045 0.03 1 503 46 46 VAL HG2 H 1.203 0.03 1 504 46 46 VAL C C 177.077 0.3 1 505 46 46 VAL CA C 67.081 0.3 1 506 46 46 VAL CB C 31.639 0.3 1 507 46 46 VAL CG1 C 21.250 0.3 1 508 46 46 VAL CG2 C 23.584 0.3 1 509 46 46 VAL N N 118.458 0.3 1 510 47 47 GLU H H 6.896 0.03 1 511 47 47 GLU HA H 4.019 0.03 1 512 47 47 GLU HB2 H 2.017 0.03 2 513 47 47 GLU HB3 H 1.964 0.03 2 514 47 47 GLU HG2 H 2.445 0.03 2 515 47 47 GLU HG3 H 2.308 0.03 2 516 47 47 GLU C C 179.738 0.3 1 517 47 47 GLU CA C 58.582 0.3 1 518 47 47 GLU CB C 29.029 0.3 1 519 47 47 GLU CG C 36.328 0.3 1 520 47 47 GLU N N 117.916 0.3 1 521 48 48 ALA H H 8.310 0.03 1 522 48 48 ALA HA H 3.761 0.03 1 523 48 48 ALA HB H 1.421 0.03 1 524 48 48 ALA C C 179.636 0.3 1 525 48 48 ALA CA C 55.769 0.3 1 526 48 48 ALA CB C 17.370 0.3 1 527 48 48 ALA N N 123.600 0.3 1 528 49 49 LEU H H 8.724 0.03 1 529 49 49 LEU HA H 3.924 0.03 1 530 49 49 LEU HB2 H 1.319 0.03 2 531 49 49 LEU HB3 H 1.791 0.03 2 532 49 49 LEU HD1 H 0.213 0.03 1 533 49 49 LEU HD2 H 0.388 0.03 1 534 49 49 LEU HG H 1.333 0.03 1 535 49 49 LEU C C 178.188 0.3 1 536 49 49 LEU CA C 57.387 0.3 1 537 49 49 LEU CB C 41.780 0.3 1 538 49 49 LEU CD1 C 22.883 0.3 1 539 49 49 LEU CD2 C 26.450 0.3 1 540 49 49 LEU CG C 26.531 0.3 1 541 49 49 LEU N N 119.812 0.3 1 542 50 50 LYS H H 7.421 0.03 1 543 50 50 LYS HA H 3.856 0.03 1 544 50 50 LYS HB2 H 1.888 0.03 2 545 50 50 LYS HB3 H 1.888 0.03 2 546 50 50 LYS HD2 H 1.652 0.03 2 547 50 50 LYS HD3 H 1.652 0.03 2 548 50 50 LYS HE2 H 2.906 0.03 2 549 50 50 LYS HE3 H 2.747 0.03 2 550 50 50 LYS HG2 H 1.825 0.03 2 551 50 50 LYS HG3 H 1.307 0.03 2 552 50 50 LYS C C 177.592 0.3 1 553 50 50 LYS CA C 59.345 0.3 1 554 50 50 LYS CB C 32.757 0.3 1 555 50 50 LYS CD C 30.028 0.3 1 556 50 50 LYS CE C 42.192 0.3 1 557 50 50 LYS CG C 26.503 0.3 1 558 50 50 LYS N N 115.568 0.3 1 559 51 51 ARG H H 7.787 0.03 1 560 51 51 ARG HA H 4.356 0.03 1 561 51 51 ARG HB2 H 2.346 0.03 2 562 51 51 ARG HB3 H 1.950 0.03 2 563 51 51 ARG HD2 H 3.161 0.03 2 564 51 51 ARG HD3 H 3.161 0.03 2 565 51 51 ARG HG2 H 1.702 0.03 2 566 51 51 ARG HG3 H 1.702 0.03 2 567 51 51 ARG C C 176.424 0.3 1 568 51 51 ARG CA C 55.690 0.3 1 569 51 51 ARG CB C 30.227 0.3 1 570 51 51 ARG CD C 43.455 0.3 1 571 51 51 ARG CG C 27.937 0.3 1 572 51 51 ARG N N 115.686 0.3 1 573 52 52 HIS H H 8.159 0.03 1 574 52 52 HIS HA H 4.512 0.03 1 575 52 52 HIS HB2 H 3.259 0.03 2 576 52 52 HIS HB3 H 3.099 0.03 2 577 52 52 HIS HE1 H 8.045 0.03 1 578 52 52 HIS C C 175.409 0.3 1 579 52 52 HIS CA C 56.087 0.3 1 580 52 52 HIS CB C 32.904 0.3 1 581 52 52 HIS CE1 C 139.255 0.3 1 582 52 52 HIS N N 125.025 0.3 1 583 53 53 PRO HA H 4.341 0.03 1 584 53 53 PRO HB2 H 2.280 0.03 2 585 53 53 PRO HB3 H 1.918 0.03 2 586 53 53 PRO HD2 H 3.659 0.03 2 587 53 53 PRO HD3 H 2.565 0.03 2 588 53 53 PRO HG2 H 1.871 0.03 2 589 53 53 PRO HG3 H 1.839 0.03 2 590 53 53 PRO CA C 65.210 0.3 1 591 53 53 PRO CB C 31.791 0.3 1 592 53 53 PRO CD C 50.868 0.3 1 593 53 53 PRO CG C 27.453 0.3 1 594 54 54 ASP H H 8.058 0.03 1 595 54 54 ASP HA H 5.184 0.03 1 596 54 54 ASP HB2 H 2.995 0.03 2 597 54 54 ASP HB3 H 2.488 0.03 2 598 54 54 ASP C C 176.079 0.3 1 599 54 54 ASP CA C 52.778 0.3 1 600 54 54 ASP CB C 41.573 0.3 1 601 55 55 ALA H H 7.731 0.03 1 602 55 55 ALA HA H 3.589 0.03 1 603 55 55 ALA HB H 1.660 0.03 1 604 55 55 ALA C C 178.550 0.3 1 605 55 55 ALA CA C 57.024 0.3 1 606 55 55 ALA CB C 20.320 0.3 1 607 55 55 ALA N N 122.261 0.3 1 608 56 56 THR H H 8.405 0.03 1 609 56 56 THR HA H 3.804 0.03 1 610 56 56 THR HB H 4.104 0.03 1 611 56 56 THR HG2 H 1.212 0.03 1 612 56 56 THR C C 177.743 0.3 1 613 56 56 THR CA C 67.024 0.3 1 614 56 56 THR CB C 68.257 0.3 1 615 56 56 THR CG2 C 22.010 0.3 1 616 56 56 THR N N 110.600 0.3 1 617 57 57 SER H H 7.907 0.03 1 618 57 57 SER HA H 4.251 0.03 1 619 57 57 SER HB2 H 3.864 0.03 2 620 57 57 SER HB3 H 3.864 0.03 2 621 57 57 SER C C 176.547 0.3 1 622 57 57 SER CA C 60.395 0.3 1 623 57 57 SER CB C 62.766 0.3 1 624 57 57 SER N N 117.623 0.3 1 625 58 58 LYS H H 8.180 0.03 1 626 58 58 LYS HA H 3.687 0.03 1 627 58 58 LYS HB2 H 1.630 0.03 2 628 58 58 LYS HB3 H 1.266 0.03 2 629 58 58 LYS HD2 H 1.362 0.03 2 630 58 58 LYS HD3 H 1.013 0.03 2 631 58 58 LYS HE2 H 2.804 0.03 2 632 58 58 LYS HE3 H 2.750 0.03 2 633 58 58 LYS HG2 H 1.192 0.03 2 634 58 58 LYS HG3 H 0.532 0.03 2 635 58 58 LYS C C 178.074 0.3 1 636 58 58 LYS CA C 58.090 0.3 1 637 58 58 LYS CB C 32.328 0.3 1 638 58 58 LYS CD C 27.953 0.3 1 639 58 58 LYS CE C 42.360 0.3 1 640 58 58 LYS CG C 24.107 0.3 1 641 58 58 LYS N N 120.772 0.3 1 642 59 59 ILE H H 8.407 0.03 1 643 59 59 ILE HA H 3.336 0.03 1 644 59 59 ILE HB H 1.678 0.03 1 645 59 59 ILE HD1 H 0.714 0.03 1 646 59 59 ILE HG12 H 1.541 0.03 2 647 59 59 ILE HG13 H 0.688 0.03 2 648 59 59 ILE HG2 H 0.734 0.03 1 649 59 59 ILE C C 176.705 0.3 1 650 59 59 ILE CA C 64.224 0.3 1 651 59 59 ILE CB C 38.989 0.3 1 652 59 59 ILE CD1 C 13.387 0.3 1 653 59 59 ILE CG1 C 30.802 0.3 1 654 59 59 ILE CG2 C 16.637 0.3 1 655 59 59 ILE N N 119.024 0.3 1 656 60 60 GLY H H 7.360 0.03 1 657 60 60 GLY HA2 H 3.884 0.03 2 658 60 60 GLY HA3 H 3.614 0.03 2 659 60 60 GLY C C 173.964 0.3 1 660 60 60 GLY CA C 44.586 0.3 1 661 60 60 GLY N N 106.081 0.3 1 662 61 61 PRO HA H 4.486 0.03 1 663 61 61 PRO HB2 H 2.216 0.03 2 664 61 61 PRO HB3 H 1.977 0.03 2 665 61 61 PRO HD2 H 3.774 0.03 2 666 61 61 PRO HD3 H 3.688 0.03 2 667 61 61 PRO HG2 H 1.949 0.03 2 668 61 61 PRO HG3 H 1.918 0.03 2 669 61 61 PRO C C 175.603 0.3 1 670 61 61 PRO CA C 63.473 0.3 1 671 61 61 PRO CB C 31.981 0.3 1 672 61 61 PRO CD C 50.656 0.3 1 673 61 61 PRO CG C 26.106 0.3 1 674 62 62 GLY H H 7.835 0.03 1 675 62 62 GLY HA2 H 4.378 0.03 2 676 62 62 GLY HA3 H 3.416 0.03 2 677 62 62 GLY C C 172.596 0.3 1 678 62 62 GLY CA C 44.498 0.3 1 679 62 62 GLY N N 110.214 0.3 1 680 63 63 VAL H H 8.646 0.03 1 681 63 63 VAL HA H 3.668 0.03 1 682 63 63 VAL HB H 1.777 0.03 1 683 63 63 VAL HG1 H 0.119 0.03 1 684 63 63 VAL HG2 H 0.692 0.03 1 685 63 63 VAL C C 175.808 0.3 1 686 63 63 VAL CA C 63.681 0.3 1 687 63 63 VAL CB C 32.863 0.3 1 688 63 63 VAL CG1 C 20.900 0.3 1 689 63 63 VAL CG2 C 22.073 0.3 1 690 63 63 VAL N N 122.735 0.3 1 691 64 64 ARG H H 9.524 0.03 1 692 64 64 ARG HA H 4.254 0.03 1 693 64 64 ARG HB2 H 1.560 0.03 2 694 64 64 ARG HB3 H 1.240 0.03 2 695 64 64 ARG HD2 H 3.140 0.03 2 696 64 64 ARG HD3 H 3.140 0.03 2 697 64 64 ARG HG2 H 1.558 0.03 2 698 64 64 ARG HG3 H 1.558 0.03 2 699 64 64 ARG C C 175.574 0.3 1 700 64 64 ARG CA C 57.310 0.3 1 701 64 64 ARG CB C 31.928 0.3 1 702 64 64 ARG CD C 43.649 0.3 1 703 64 64 ARG CG C 26.638 0.3 1 704 64 64 ARG N N 129.782 0.3 1 705 65 65 ASN H H 8.089 0.03 1 706 65 65 ASN HA H 4.662 0.03 1 707 65 65 ASN HB2 H 2.935 0.03 2 708 65 65 ASN HB3 H 2.615 0.03 2 709 65 65 ASN HD21 H 7.416 0.03 1 710 65 65 ASN HD22 H 7.177 0.03 1 711 65 65 ASN C C 171.753 0.3 1 712 65 65 ASN CA C 53.279 0.3 1 713 65 65 ASN CB C 43.717 0.3 1 714 65 65 ASN N N 114.163 0.3 1 715 65 65 ASN ND2 N 112.280 0.3 1 716 66 66 PHE H H 9.064 0.03 1 717 66 66 PHE HA H 5.738 0.03 1 718 66 66 PHE HB2 H 2.943 0.03 2 719 66 66 PHE HB3 H 2.722 0.03 2 720 66 66 PHE HD1 H 7.123 0.03 3 721 66 66 PHE HD2 H 7.120 0.03 3 722 66 66 PHE HE1 H 7.120 0.03 3 723 66 66 PHE HE2 H 7.120 0.03 3 724 66 66 PHE HZ H 6.651 0.03 1 725 66 66 PHE C C 174.834 0.3 1 726 66 66 PHE CA C 56.578 0.3 1 727 66 66 PHE CB C 41.888 0.3 1 728 66 66 PHE CD1 C 131.676 0.3 3 729 66 66 PHE CD2 C 131.676 0.3 3 730 66 66 PHE CE1 C 131.676 0.3 3 731 66 66 PHE CE2 C 131.676 0.3 3 732 66 66 PHE CZ C 128.405 0.3 1 733 66 66 PHE N N 114.774 0.3 1 734 67 67 GLU H H 9.328 0.03 1 735 67 67 GLU HA H 5.307 0.03 1 736 67 67 GLU HB2 H 1.912 0.03 2 737 67 67 GLU HB3 H 1.848 0.03 2 738 67 67 GLU HG2 H 2.144 0.03 2 739 67 67 GLU HG3 H 2.059 0.03 2 740 67 67 GLU C C 174.999 0.3 1 741 67 67 GLU CA C 54.003 0.3 1 742 67 67 GLU CB C 35.678 0.3 1 743 67 67 GLU CG C 36.717 0.3 1 744 67 67 GLU N N 122.005 0.3 1 745 68 68 VAL H H 8.598 0.03 1 746 68 68 VAL HA H 4.859 0.03 1 747 68 68 VAL HB H 1.841 0.03 1 748 68 68 VAL HG1 H 0.588 0.03 1 749 68 68 VAL HG2 H 0.715 0.03 1 750 68 68 VAL C C 175.361 0.3 1 751 68 68 VAL CA C 62.102 0.3 1 752 68 68 VAL CB C 32.865 0.3 1 753 68 68 VAL CG1 C 21.487 0.3 1 754 68 68 VAL CG2 C 22.794 0.3 1 755 68 68 VAL N N 124.692 0.3 1 756 69 69 ARG H H 8.896 0.03 1 757 69 69 ARG HA H 4.888 0.03 1 758 69 69 ARG HB2 H 1.841 0.03 2 759 69 69 ARG HB3 H 1.501 0.03 2 760 69 69 ARG HD2 H 2.357 0.03 2 761 69 69 ARG HD3 H 0.892 0.03 2 762 69 69 ARG HG2 H 1.508 0.03 2 763 69 69 ARG HG3 H 1.113 0.03 2 764 69 69 ARG C C 175.469 0.3 1 765 69 69 ARG CA C 54.384 0.3 1 766 69 69 ARG CB C 34.979 0.3 1 767 69 69 ARG CD C 42.229 0.3 1 768 69 69 ARG CG C 27.663 0.3 1 769 69 69 ARG N N 123.599 0.3 1 770 70 70 SER H H 8.758 0.03 1 771 70 70 SER HA H 4.511 0.03 1 772 70 70 SER HB2 H 3.896 0.03 2 773 70 70 SER HB3 H 3.856 0.03 2 774 70 70 SER C C 173.488 0.3 1 775 70 70 SER CA C 59.858 0.3 1 776 70 70 SER CB C 63.927 0.3 1 777 70 70 SER N N 116.239 0.3 1 778 71 71 ALA H H 8.456 0.03 1 779 71 71 ALA HA H 4.688 0.03 1 780 71 71 ALA HB H 1.351 0.03 1 781 71 71 ALA C C 176.054 0.3 1 782 71 71 ALA CA C 51.016 0.3 1 783 71 71 ALA CB C 20.324 0.3 1 784 71 71 ALA N N 128.999 0.3 1 785 72 72 ASP H H 7.968 0.03 1 786 72 72 ASP HA H 4.361 0.03 1 787 72 72 ASP HB2 H 2.425 0.03 2 788 72 72 ASP HB3 H 2.296 0.03 2 789 72 72 ASP C C 176.444 0.3 1 790 72 72 ASP CA C 54.732 0.3 1 791 72 72 ASP CB C 41.060 0.3 1 792 72 72 ASP N N 118.176 0.3 1 793 73 73 TYR H H 8.768 0.03 1 794 73 73 TYR HA H 4.309 0.03 1 795 73 73 TYR HB2 H 3.194 0.03 2 796 73 73 TYR HB3 H 3.104 0.03 2 797 73 73 TYR HD1 H 7.114 0.03 3 798 73 73 TYR HD2 H 7.114 0.03 3 799 73 73 TYR HE1 H 6.870 0.03 3 800 73 73 TYR HE2 H 6.870 0.03 3 801 73 73 TYR C C 176.601 0.3 1 802 73 73 TYR CA C 58.799 0.3 1 803 73 73 TYR CB C 36.239 0.3 1 804 73 73 TYR CD1 C 133.293 0.3 3 805 73 73 TYR CD2 C 133.293 0.3 3 806 73 73 TYR CE1 C 118.377 0.3 3 807 73 73 TYR CE2 C 118.377 0.3 3 808 73 73 TYR N N 117.846 0.3 1 809 74 74 GLY H H 8.533 0.03 1 810 74 74 GLY HA2 H 4.069 0.03 2 811 74 74 GLY HA3 H 3.844 0.03 2 812 74 74 GLY C C 175.060 0.3 1 813 74 74 GLY CA C 46.117 0.3 1 814 74 74 GLY N N 108.255 0.3 1 815 75 75 THR H H 7.534 0.03 1 816 75 75 THR HA H 4.687 0.03 1 817 75 75 THR HB H 4.389 0.03 1 818 75 75 THR HG2 H 1.282 0.03 1 819 75 75 THR C C 173.779 0.3 1 820 75 75 THR CA C 61.115 0.3 1 821 75 75 THR CB C 71.585 0.3 1 822 75 75 THR CG2 C 21.497 0.3 1 823 75 75 THR N N 111.431 0.3 1 824 76 76 GLN H H 8.590 0.03 1 825 76 76 GLN HA H 5.238 0.03 1 826 76 76 GLN HB2 H 1.998 0.03 2 827 76 76 GLN HB3 H 1.680 0.03 2 828 76 76 GLN HE21 H 5.929 0.03 1 829 76 76 GLN HE22 H 7.229 0.03 1 830 76 76 GLN HG2 H 2.150 0.03 2 831 76 76 GLN HG3 H 1.936 0.03 2 832 76 76 GLN C C 173.605 0.3 1 833 76 76 GLN CA C 54.556 0.3 1 834 76 76 GLN CB C 31.657 0.3 1 835 76 76 GLN CG C 33.366 0.3 1 836 76 76 GLN N N 117.495 0.3 1 837 76 76 GLN NE2 N 112.198 0.3 1 838 77 77 CYS H H 9.058 0.03 1 839 77 77 CYS HA H 4.780 0.03 1 840 77 77 CYS HB2 H 3.104 0.03 2 841 77 77 CYS HB3 H 2.957 0.03 2 842 77 77 CYS C C 172.371 0.3 1 843 77 77 CYS CA C 56.886 0.3 1 844 77 77 CYS CB C 31.492 0.3 1 845 77 77 CYS N N 114.572 0.3 1 846 78 78 PHE H H 8.872 0.03 1 847 78 78 PHE HA H 5.419 0.03 1 848 78 78 PHE HB2 H 3.100 0.03 2 849 78 78 PHE HB3 H 3.020 0.03 2 850 78 78 PHE HD1 H 7.149 0.03 3 851 78 78 PHE HD2 H 7.158 0.03 3 852 78 78 PHE HE1 H 6.799 0.03 3 853 78 78 PHE HE2 H 6.791 0.03 3 854 78 78 PHE HZ H 6.862 0.03 1 855 78 78 PHE CA C 58.466 0.3 1 856 78 78 PHE CB C 42.360 0.3 1 857 78 78 PHE CD1 C 132.064 0.3 3 858 78 78 PHE CD2 C 132.064 0.3 3 859 78 78 PHE CE1 C 131.203 0.3 3 860 78 78 PHE CE2 C 131.203 0.3 3 861 78 78 PHE CZ C 130.003 0.3 1 862 78 78 PHE N N 120.396 0.3 1 863 79 79 TRP H H 10.003 0.03 1 864 79 79 TRP HA H 4.907 0.03 1 865 79 79 TRP HB2 H 2.949 0.03 2 866 79 79 TRP HB3 H 2.958 0.03 2 867 79 79 TRP HD1 H 7.130 0.03 1 868 79 79 TRP HE1 H 10.262 0.03 1 869 79 79 TRP HE3 H 7.222 0.03 1 870 79 79 TRP HH2 H 7.231 0.03 1 871 79 79 TRP HZ2 H 7.435 0.03 1 872 79 79 TRP HZ3 H 6.946 0.03 1 873 79 79 TRP CA C 57.535 0.3 1 874 79 79 TRP CB C 30.788 0.3 1 875 79 79 TRP CD1 C 124.851 0.3 1 876 79 79 TRP CE3 C 120.141 0.3 1 877 79 79 TRP CH2 C 124.836 0.3 1 878 79 79 TRP CZ2 C 114.430 0.3 1 879 79 79 TRP CZ3 C 122.143 0.3 1 880 79 79 TRP N N 120.993 0.3 1 881 79 79 TRP NE1 N 130.369 0.3 1 882 80 80 ILE H H 9.669 0.03 1 883 80 80 ILE HA H 3.773 0.03 1 884 80 80 ILE HB H 1.859 0.03 1 885 80 80 ILE HD1 H 0.536 0.03 1 886 80 80 ILE HG12 H 1.761 0.03 2 887 80 80 ILE HG13 H 0.752 0.03 2 888 80 80 ILE HG2 H 0.615 0.03 1 889 80 80 ILE C C 174.675 0.3 1 890 80 80 ILE CA C 61.505 0.3 1 891 80 80 ILE CB C 40.765 0.3 1 892 80 80 ILE CD1 C 15.872 0.3 1 893 80 80 ILE CG1 C 28.436 0.3 1 894 80 80 ILE CG2 C 19.289 0.3 1 895 80 80 ILE N N 122.205 0.3 1 896 81 81 LEU H H 8.489 0.03 1 897 81 81 LEU HA H 5.037 0.03 1 898 81 81 LEU HB2 H 1.670 0.03 2 899 81 81 LEU HB3 H 1.606 0.03 2 900 81 81 LEU HD1 H 0.843 0.03 1 901 81 81 LEU HD2 H 0.822 0.03 1 902 81 81 LEU HG H 1.676 0.03 1 903 81 81 LEU C C 177.301 0.3 1 904 81 81 LEU CA C 53.483 0.3 1 905 81 81 LEU CB C 40.344 0.3 1 906 81 81 LEU CD1 C 24.795 0.3 1 907 81 81 LEU CD2 C 23.855 0.3 1 908 81 81 LEU CG C 28.032 0.3 1 909 81 81 LEU N N 127.849 0.3 1 910 82 82 ARG H H 8.980 0.03 1 911 82 82 ARG HA H 5.127 0.03 1 912 82 82 ARG HB2 H 2.204 0.03 2 913 82 82 ARG HB3 H 1.837 0.03 2 914 82 82 ARG HD2 H 3.272 0.03 2 915 82 82 ARG HD3 H 2.999 0.03 2 916 82 82 ARG HG2 H 1.502 0.03 2 917 82 82 ARG HG3 H 1.370 0.03 2 918 82 82 ARG C C 179.527 0.3 1 919 82 82 ARG CA C 57.410 0.3 1 920 82 82 ARG CB C 31.995 0.3 1 921 82 82 ARG CD C 43.543 0.3 1 922 82 82 ARG CG C 30.292 0.3 1 923 82 82 ARG N N 121.829 0.3 1 924 83 83 THR H H 8.427 0.03 1 925 83 83 THR HA H 3.823 0.03 1 926 83 83 THR HB H 4.293 0.03 1 927 83 83 THR HG2 H 0.982 0.03 1 928 83 83 THR C C 174.540 0.3 1 929 83 83 THR CA C 64.441 0.3 1 930 83 83 THR CB C 67.987 0.3 1 931 83 83 THR CG2 C 22.165 0.3 1 932 83 83 THR N N 111.631 0.3 1 933 84 84 ASP H H 7.431 0.03 1 934 84 84 ASP HA H 4.706 0.03 1 935 84 84 ASP HB2 H 3.169 0.03 2 936 84 84 ASP HB3 H 2.529 0.03 2 937 84 84 ASP C C 177.092 0.3 1 938 84 84 ASP CA C 52.983 0.3 1 939 84 84 ASP CB C 40.502 0.3 1 940 84 84 ASP N N 117.630 0.3 1 941 85 85 GLY H H 7.924 0.03 1 942 85 85 GLY HA2 H 3.741 0.03 2 943 85 85 GLY HA3 H 4.364 0.03 2 944 85 85 GLY C C 174.007 0.3 1 945 85 85 GLY CA C 45.370 0.3 1 946 85 85 GLY N N 108.078 0.3 1 947 86 86 SER H H 8.009 0.03 1 948 86 86 SER HA H 4.563 0.03 1 949 86 86 SER HB2 H 4.134 0.03 2 950 86 86 SER HB3 H 3.982 0.03 2 951 86 86 SER C C 172.835 0.3 1 952 86 86 SER CA C 58.731 0.3 1 953 86 86 SER CB C 64.803 0.3 1 954 86 86 SER N N 117.029 0.3 1 955 87 87 GLU H H 8.593 0.03 1 956 87 87 GLU HA H 5.921 0.03 1 957 87 87 GLU HB2 H 2.345 0.03 2 958 87 87 GLU HB3 H 2.155 0.03 2 959 87 87 GLU HG2 H 2.406 0.03 2 960 87 87 GLU HG3 H 2.406 0.03 2 961 87 87 GLU C C 175.873 0.3 1 962 87 87 GLU CA C 54.343 0.3 1 963 87 87 GLU CB C 33.925 0.3 1 964 87 87 GLU CG C 35.224 0.3 1 965 87 87 GLU N N 116.585 0.3 1 966 88 88 GLU HA H 4.496 0.03 1 967 88 88 GLU HB2 H 2.006 0.03 2 968 88 88 GLU HB3 H 1.669 0.03 2 969 88 88 GLU HG2 H 2.282 0.03 2 970 88 88 GLU HG3 H 2.282 0.03 2 971 88 88 GLU CA C 55.840 0.3 1 972 88 88 GLU CB C 34.310 0.3 1 973 88 88 GLU CG C 35.895 0.3 1 974 89 89 ARG H H 8.013 0.03 1 975 89 89 ARG HA H 3.184 0.03 1 976 89 89 ARG HB2 H 0.935 0.03 2 977 89 89 ARG HB3 H 0.560 0.03 2 978 89 89 ARG HD2 H 3.072 0.03 2 979 89 89 ARG HD3 H 2.964 0.03 2 980 89 89 ARG HG2 H 1.036 0.03 2 981 89 89 ARG HG3 H 0.923 0.03 2 982 89 89 ARG CA C 56.576 0.3 1 983 89 89 ARG CB C 30.462 0.3 1 984 89 89 ARG CD C 43.827 0.3 1 985 89 89 ARG CG C 26.722 0.3 1 986 89 89 ARG N N 127.945 0.3 1 987 90 90 PHE HA H 5.021 0.03 1 988 90 90 PHE HB2 H 3.148 0.03 2 989 90 90 PHE HB3 H 2.854 0.03 2 990 90 90 PHE HD1 H 6.982 0.03 3 991 90 90 PHE HD2 H 6.977 0.03 3 992 90 90 PHE HE1 H 7.127 0.03 3 993 90 90 PHE HE2 H 7.127 0.03 3 994 90 90 PHE HZ H 6.862 0.03 1 995 90 90 PHE CA C 55.089 0.3 1 996 90 90 PHE CB C 40.446 0.3 1 997 90 90 PHE CD1 C 130.813 0.3 3 998 90 90 PHE CD2 C 130.772 0.3 3 999 90 90 PHE CE1 C 131.231 0.3 3 1000 90 90 PHE CE2 C 131.231 0.3 3 1001 90 90 PHE CZ C 128.754 0.3 1 1002 91 91 SER HA H 4.639 0.03 1 1003 91 91 SER HB2 H 3.966 0.03 2 1004 91 91 SER HB3 H 3.965 0.03 2 1005 91 91 SER CA C 56.242 0.3 1 1006 91 91 SER CB C 62.621 0.3 1 1007 92 92 TYR HA H 4.268 0.03 1 1008 92 92 TYR HB2 H 3.438 0.03 2 1009 92 92 TYR HB3 H 2.367 0.03 2 1010 92 92 TYR HD1 H 7.152 0.03 3 1011 92 92 TYR HD2 H 7.152 0.03 3 1012 92 92 TYR HE1 H 6.865 0.03 3 1013 92 92 TYR HE2 H 6.865 0.03 3 1014 92 92 TYR C C 176.450 0.3 1 1015 92 92 TYR CA C 59.575 0.3 1 1016 92 92 TYR CB C 37.283 0.3 1 1017 92 92 TYR CD1 C 133.494 0.3 3 1018 92 92 TYR CD2 C 133.494 0.3 3 1019 92 92 TYR CE1 C 118.168 0.3 3 1020 92 92 TYR CE2 C 118.168 0.3 3 1021 93 93 LYS H H 7.405 0.03 1 1022 93 93 LYS HA H 3.749 0.03 1 1023 93 93 LYS HB2 H 1.655 0.03 2 1024 93 93 LYS HB3 H 1.440 0.03 2 1025 93 93 LYS HD2 H 1.555 0.03 2 1026 93 93 LYS HD3 H 1.478 0.03 2 1027 93 93 LYS HE2 H 2.872 0.03 2 1028 93 93 LYS HE3 H 2.828 0.03 2 1029 93 93 LYS HG2 H 0.987 0.03 2 1030 93 93 LYS HG3 H 0.761 0.03 2 1031 93 93 LYS C C 177.715 0.3 1 1032 93 93 LYS CA C 58.446 0.3 1 1033 93 93 LYS CB C 31.822 0.3 1 1034 93 93 LYS CD C 29.470 0.3 1 1035 93 93 LYS CE C 42.044 0.3 1 1036 93 93 LYS CG C 25.872 0.3 1 1037 93 93 LYS N N 120.689 0.3 1 1038 94 94 LYS H H 7.405 0.03 1 1039 94 94 LYS HA H 4.079 0.03 1 1040 94 94 LYS HB2 H 1.646 0.03 2 1041 94 94 LYS HB3 H 1.500 0.03 2 1042 94 94 LYS HD2 H 1.772 0.03 2 1043 94 94 LYS HD3 H 1.652 0.03 2 1044 94 94 LYS HE2 H 2.957 0.03 2 1045 94 94 LYS HE3 H 2.957 0.03 2 1046 94 94 LYS HG2 H 1.505 0.03 2 1047 94 94 LYS HG3 H 1.279 0.03 2 1048 94 94 LYS C C 176.709 0.3 1 1049 94 94 LYS CA C 56.479 0.3 1 1050 94 94 LYS CB C 32.760 0.3 1 1051 94 94 LYS CD C 29.356 0.3 1 1052 94 94 LYS CE C 42.193 0.3 1 1053 94 94 LYS CG C 25.865 0.3 1 1054 94 94 LYS N N 115.712 0.3 1 1055 95 95 CYS H H 7.537 0.03 1 1056 95 95 CYS HA H 3.937 0.03 1 1057 95 95 CYS HB2 H 2.966 0.03 2 1058 95 95 CYS HB3 H 2.912 0.03 2 1059 95 95 CYS C C 173.487 0.3 1 1060 95 95 CYS CA C 61.795 0.3 1 1061 95 95 CYS CB C 27.546 0.3 1 1062 95 95 CYS N N 115.586 0.3 1 1063 96 96 VAL HA H 4.154 0.03 1 1064 96 96 VAL HB H 2.212 0.03 1 1065 96 96 VAL HG1 H 0.868 0.03 1 1066 96 96 VAL HG2 H 0.893 0.03 1 1067 96 96 VAL C C 175.216 0.3 1 1068 96 96 VAL CA C 61.916 0.3 1 1069 96 96 VAL CB C 31.695 0.3 1 1070 96 96 VAL CG1 C 21.877 0.3 1 1071 96 96 VAL CG2 C 20.455 0.3 1 1072 97 97 LEU H H 8.002 0.03 1 1073 97 97 LEU HA H 4.316 0.03 1 1074 97 97 LEU HB2 H 1.605 0.03 2 1075 97 97 LEU HB3 H 1.443 0.03 2 1076 97 97 LEU HD1 H 0.834 0.03 1 1077 97 97 LEU HD2 H 0.777 0.03 1 1078 97 97 LEU HG H 1.564 0.03 1 1079 97 97 LEU C C 176.168 0.3 1 1080 97 97 LEU CA C 54.770 0.3 1 1081 97 97 LEU CB C 42.558 0.3 1 1082 97 97 LEU CD1 C 25.775 0.3 1 1083 97 97 LEU CD2 C 23.243 0.3 1 1084 97 97 LEU CG C 26.427 0.3 1 1085 97 97 LEU N N 124.364 0.3 1 1086 98 98 GLU H H 8.345 0.03 1 1087 98 98 GLU HA H 4.301 0.03 1 1088 98 98 GLU HB2 H 1.963 0.03 2 1089 98 98 GLU HB3 H 1.853 0.03 2 1090 98 98 GLU HG2 H 2.188 0.03 2 1091 98 98 GLU HG3 H 2.188 0.03 2 1092 98 98 GLU C C 175.732 0.3 1 1093 98 98 GLU CA C 55.988 0.3 1 1094 98 98 GLU CB C 30.989 0.3 1 1095 98 98 GLU CG C 36.236 0.3 1 1096 98 98 GLU N N 119.454 0.3 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details 'peak intensity' loop_ _Software_label $SPARKY stop_ _Experiment_label '3D 1H-13C NOESY (aliph)' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 'All H' 2 C 'All C' 3 H 'ali+aro H' stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 15652 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 12 >> _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY (aliph)' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details 'peak intensity' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data . >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 'All H' . 15 . . . 15652 1 >> 2 C 13 'All C' . 150 . . . 15652 1 >> 3 H 1 'ali+aro H' . 20 . . . 15652 1 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 8 $SPARKY . . 15652 1 >> >> stop_ >> >> loop_ >> _Peak_general_char.Peak_ID >> _Peak_general_char.Intensity_val >> _Peak_general_char.Intensity_val_err >> _Peak_general_char.Measurement_method >> _Peak_general_char.Entry_ID >> _Peak_general_char.Spectral_peak_list_ID >> >> 1 460387.0 . height 15652 1 >> 2 32649.0 . height 15652 1 >> 3 55773.0 . height 15652 1 >> 4 54742.0 . height 15652 1 >> 5 42570.0 . height 15652 1 >> 6 1010817.0 . height 15652 1 >> 7 310148.0 . height 15652 1 >> 8 81509.0 . height 15652 1 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 6.862 . . . . . . . . . . . . . 15652 1 >> 1 2 16.017 . . . . . . . . . . . . . 15652 1 >> 1 3 1.721 . . . . . . . . . . . . . 15652 1 >> 2 1 6.953 . . . . . . . . . . . . . 15652 1 >> 2 2 34.025 . . . . . . . . . . . . . 15652 1 >> 2 3 1.914 . . . . . . . . . . . . . 15652 1 >> 3 1 6.953 . . . . . . . . . . . . . 15652 1 >> 3 2 34.025 . . . . . . . . . . . . . 15652 1 >> 3 3 2.108 . . . . . . . . . . . . . 15652 1 >> 4 1 3.768 . . . . . . . . . . . . . 15652 1 >> 4 2 30.37 . . . . . . . . . . . . . 15652 1 >> 4 3 2.212 . . . . . . . . . . . . . 15652 1 >> 5 1 3.768 . . . . . . . . . . . . . 15652 1 >> 5 2 30.37 . . . . . . . . . . . . . 15652 1 >> 5 3 2.559 . . . . . . . . . . . . . 15652 1 >> 6 1 2.601 . . . . . . . . . . . . . 15652 1 >> 6 2 54.36 . . . . . . . . . . . . . 15652 1 >> 6 3 2.599 . . . . . . . . . . . . . 15652 1 >> 7 1 7.128 . . . . . . . . . . . . . 15652 1 >> 7 2 124.876 . . . . . . . . . . . . . 15652 1 >> 7 3 7.131 . . . . . . . . . . . . . 15652 1 >> 8 1 10.266 . . . . . . . . . . . . . 15652 1 >> 8 2 124.84 . . . . . . . . . . . . . 15652 1 >> 8 3 7.126 . . . . . . . . . . . . . 15652 1 >> >> stop_ >> >> loop_ >> _Assigned_peak_chem_shift.Peak_ID >> _Assigned_peak_chem_shift.Spectral_dim_ID >> _Assigned_peak_chem_shift.Peak_contribution_ID >> _Assigned_peak_chem_shift.Set_ID >> _Assigned_peak_chem_shift.Magnetization_linkage_ID >> _Assigned_peak_chem_shift.Assembly_atom_ID >> _Assigned_peak_chem_shift.Val >> _Assigned_peak_chem_shift.Figure_of_merit >> _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID >> _Assigned_peak_chem_shift.Atom_chem_shift_ID >> _Assigned_peak_chem_shift.Entity_assembly_ID >> _Assigned_peak_chem_shift.Entity_ID >> _Assigned_peak_chem_shift.Comp_index_ID >> _Assigned_peak_chem_shift.Comp_ID >> _Assigned_peak_chem_shift.Atom_ID >> _Assigned_peak_chem_shift.Auth_atom_peak_num >> _Assigned_peak_chem_shift.Auth_entity_ID >> _Assigned_peak_chem_shift.Auth_seq_ID >> _Assigned_peak_chem_shift.Auth_comp_ID >> _Assigned_peak_chem_shift.Auth_atom_ID >> _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID >> _Assigned_peak_chem_shift.Resonance_ID >> _Assigned_peak_chem_shift.Details >> _Assigned_peak_chem_shift.Entry_ID >> _Assigned_peak_chem_shift.Spectral_peak_list_ID >> >> 1 1 . . . . 6.862 . . . . . . . . . . 78 PHE HZ 1 . . 15652 1 >> 1 2 . . . . 16.017 . . . . . . . . . . 27 MET CE 1 . . 15652 1 >> 1 3 . . . . 1.721 . . . . . . . . . . 27 MET HE 1 . . 15652 1 >> 2 1 . . . . 6.953 . . . . . . . . . . 31 TYR HE2 1 . . 15652 1 >> 2 2 . . . . 34.025 . . . . . . . . . . 27 MET CB 1 . . 15652 1 >> 2 3 . . . . 1.914 . . . . . . . . . . 27 MET HB3 1 . . 15652 1 >> 3 1 . . . . 6.953 . . . . . . . . . . 31 TYR HE1 1 . . 15652 1 >> 3 2 . . . . 34.025 . . . . . . . . . . 27 MET CB 1 . . 15652 1 >> 3 3 . . . . 2.108 . . . . . . . . . . 27 MET HB2 1 . . 15652 1 >> 4 1 . . . . 3.768 . . . . . . . . . . 24 MET HA 1 . . 15652 1 >> 4 2 . . . . 30.37 . . . . . . . . . . 27 MET CG 1 . . 15652 1 >> 4 3 . . . . 2.212 . . . . . . . . . . 27 MET HG3 1 . . 15652 1 >> 5 1 . . . . 3.768 . . . . . . . . . . 24 MET HA 1 . . 15652 1 >> 5 2 . . . . 30.37 . . . . . . . . . . 27 MET CG 1 . . 15652 1 >> 5 3 . . . . 2.559 . . . . . . . . . . 27 MET HG2 1 . . 15652 1 >> 6 1 . . . . 2.601 . . . . . . . . . . 20 ALA HA 1 . . 15652 1 >> 6 2 . . . . 54.36 . . . . . . . . . . 20 ALA CA 1 . . 15652 1 >> 6 3 . . . . 2.599 . . . . . . . . . . 20 ALA HA 1 . . 15652 1 >> 7 1 . . . . 7.128 . . . . . . . . . . 79 TRP HD1 1 . . 15652 1 >> 7 2 . . . . 124.876 . . . . . . . . . . 79 TRP CD1 1 . . 15652 1 >> 7 3 . . . . 7.131 . . . . . . . . . . 79 TRP HD1 1 . . 15652 1 >> 8 1 . . . . 10.266 . . . . . . . . . . 79 TRP HE1 1 . . 15652 1 >> 8 2 . . . . 124.84 . . . . . . . . . . 79 TRP CD1 1 . . 15652 1 >> 8 3 . . . . 7.126 . . . . . . . . . . 79 TRP HD1 1 . . 15652 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details 'peak intensity' 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 'All N' 3 H HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 15652 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 11 >> _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details 'peak intensity' >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data . >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 'All H' . 15 . . . 15652 2 >> 2 N 15 'All N' . 35 . . . 15652 2 >> 3 H 1 HN . 20 . . . 15652 2 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 8 $SPARKY . . 15652 2 >> >> stop_ >> >> loop_ >> _Peak_general_char.Peak_ID >> _Peak_general_char.Intensity_val >> _Peak_general_char.Intensity_val_err >> _Peak_general_char.Measurement_method >> _Peak_general_char.Entry_ID >> _Peak_general_char.Spectral_peak_list_ID >> >> 1 3783853.0 . height 15652 2 >> 2 710277.0 . height 15652 2 >> 3 678578.0 . height 15652 2 >> 4 1820829.0 . height 15652 2 >> 5 736837.0 . height 15652 2 >> 6 596046.0 . height 15652 2 >> 7 3279329.0 . height 15652 2 >> 8 392590.0 . height 15652 2 >> 9 668927.0 . height 15652 2 >> 10 4095966.0 . height 15652 2 >> 11 488311.0 . height 15652 2 >> 12 277435.0 . height 15652 2 >> 13 3495824.0 . height 15652 2 >> 14 269497.0 . height 15652 2 >> 15 3379904.0 . height 15652 2 >> 16 350674.0 . height 15652 2 >> 17 4575448.0 . height 15652 2 >> 18 382314.0 . height 15652 2 >> 19 74214.0 . height 15652 2 >> 20 598734.0 . height 15652 2 >> 21 3655450.0 . height 15652 2 >> 22 2591903.0 . height 15652 2 >> 23 477231.0 . height 15652 2 >> 24 635624.0 . height 15652 2 >> 25 4572737.0 . height 15652 2 >> 26 6983084.0 . height 15652 2 >> 27 353738.0 . height 15652 2 >> 28 148637.0 . height 15652 2 >> 29 3535479.0 . height 15652 2 >> 30 388029.0 . height 15652 2 >> 31 4795443.0 . height 15652 2 >> 32 166351.0 . height 15652 2 >> 33 2156280.0 . height 15652 2 >> 34 375540.0 . height 15652 2 >> 35 3650294.0 . height 15652 2 >> 36 2992876.0 . height 15652 2 >> 37 638833.0 . height 15652 2 >> 38 8086112.0 . height 15652 2 >> 39 522581.0 . height 15652 2 >> 40 2419035.0 . height 15652 2 >> 41 7135642.0 . height 15652 2 >> 42 1494656.0 . height 15652 2 >> 43 494308.0 . height 15652 2 >> 44 3562250.0 . height 15652 2 >> 45 351953.0 . height 15652 2 >> 46 6007987.0 . height 15652 2 >> 47 3857770.0 . height 15652 2 >> 48 52319.0 . height 15652 2 >> 49 428262.0 . height 15652 2 >> 50 3541393.0 . height 15652 2 >> 51 356100.0 . height 15652 2 >> 52 375476.0 . height 15652 2 >> 53 1537319.0 . height 15652 2 >> 54 277264.0 . height 15652 2 >> 55 2172258.0 . height 15652 2 >> 56 9195921.0 . height 15652 2 >> 57 452336.0 . height 15652 2 >> 58 2444146.0 . height 15652 2 >> 59 510823.0 . height 15652 2 >> 60 3936317.0 . height 15652 2 >> 61 336537.0 . height 15652 2 >> 62 622796.0 . height 15652 2 >> 63 3381452.0 . height 15652 2 >> 64 42117.0 . height 15652 2 >> 65 6542089.0 . height 15652 2 >> 66 2321888.0 . height 15652 2 >> 67 395817.0 . height 15652 2 >> 68 338275.0 . height 15652 2 >> 69 2770460.0 . height 15652 2 >> 70 303020.0 . height 15652 2 >> 71 106582.0 . height 15652 2 >> 72 854619.0 . height 15652 2 >> 73 132903.0 . height 15652 2 >> 74 4632598.0 . height 15652 2 >> 75 6672474.0 . height 15652 2 >> 76 2576518.0 . height 15652 2 >> 77 397989.0 . height 15652 2 >> 78 90264.0 . height 15652 2 >> 79 293209.0 . height 15652 2 >> 80 4891736.0 . height 15652 2 >> 81 3651474.0 . height 15652 2 >> 82 4838000.0 . height 15652 2 >> 83 3651474.0 . height 15652 2 >> 84 3695050.0 . height 15652 2 >> 85 265148.0 . height 15652 2 >> 86 50527.0 . height 15652 2 >> 87 171908.0 . height 15652 2 >> 88 449588.0 . height 15652 2 >> 89 3294951.0 . height 15652 2 >> 90 319013.0 . height 15652 2 >> 91 145652.0 . height 15652 2 >> 92 2054912.0 . height 15652 2 >> 93 2082675.0 . height 15652 2 >> 94 2414934.0 . height 15652 2 >> 95 77192.0 . height 15652 2 >> 96 3120192.0 . height 15652 2 >> 97 5315877.0 . height 15652 2 >> 98 89919.0 . height 15652 2 >> 99 96437.0 . height 15652 2 >> 100 2140131.0 . height 15652 2 >> 101 22718.0 . height 15652 2 >> 102 4209357.0 . height 15652 2 >> 103 662884.0 . height 15652 2 >> 104 798809.0 . height 15652 2 >> 105 324866.0 . height 15652 2 >> 106 1408568.0 . height 15652 2 >> 107 763583.0 . height 15652 2 >> 108 88085.0 . height 15652 2 >> 109 649392.0 . height 15652 2 >> 110 638890.0 . height 15652 2 >> >> stop_ >> >> loop_ >> _Peak_char.Peak_ID >> _Peak_char.Spectral_dim_ID >> _Peak_char.Chem_shift_val >> _Peak_char.Chem_shift_val_err >> _Peak_char.Line_width_val >> _Peak_char.Line_width_val_err >> _Peak_char.Phase_val >> _Peak_char.Phase_val_err >> _Peak_char.Decay_rate_val >> _Peak_char.Decay_rate_val_err >> _Peak_char.Coupling_pattern >> _Peak_char.Bounding_box_upper_val >> _Peak_char.Bounding_box_lower_val >> _Peak_char.Bounding_box_range_val >> _Peak_char.Details >> _Peak_char.Derivation_method_ID >> _Peak_char.Entry_ID >> _Peak_char.Spectral_peak_list_ID >> >> 1 1 6.896 . . . . . . . . . . . . . 15652 2 >> 1 2 117.91 . . . . . . . . . . . . . 15652 2 >> 1 3 6.896 . . . . . . . . . . . . . 15652 2 >> 2 1 6.896 . . . . . . . . . . . . . 15652 2 >> 2 2 118.47 . . . . . . . . . . . . . 15652 2 >> 2 3 8.56 . . . . . . . . . . . . . 15652 2 >> 3 1 6.897 . . . . . . . . . . . . . 15652 2 >> 3 2 123.597 . . . . . . . . . . . . . 15652 2 >> 3 3 8.311 . . . . . . . . . . . . . 15652 2 >> 4 1 7.124 . . . . . . . . . . . . . 15652 2 >> 4 2 124.69 . . . . . . . . . . . . . 15652 2 >> 4 3 7.124 . . . . . . . . . . . . . 15652 2 >> 5 1 7.124 . . . . . . . . . . . . . 15652 2 >> 5 2 117.04 . . . . . . . . . . . . . 15652 2 >> 5 3 7.454 . . . . . . . . . . . . . 15652 2 >> 6 1 7.126 . . . . . . . . . . . . . 15652 2 >> 6 2 116.92 . . . . . . . . . . . . . 15652 2 >> 6 3 7.869 . . . . . . . . . . . . . 15652 2 >> 7 1 7.234 . . . . . . . . . . . . . 15652 2 >> 7 2 119.633 . . . . . . . . . . . . . 15652 2 >> 7 3 7.231 . . . . . . . . . . . . . 15652 2 >> 8 1 7.335 . . . . . . . . . . . . . 15652 2 >> 8 2 119.36 . . . . . . . . . . . . . 15652 2 >> 8 3 8.305 . . . . . . . . . . . . . 15652 2 >> 9 1 7.335 . . . . . . . . . . . . . 15652 2 >> 9 2 123.566 . . . . . . . . . . . . . 15652 2 >> 9 3 7.948 . . . . . . . . . . . . . 15652 2 >> 10 1 7.418 . . . . . . . . . . . . . 15652 2 >> 10 2 115.615 . . . . . . . . . . . . . 15652 2 >> 10 3 7.419 . . . . . . . . . . . . . 15652 2 >> 11 1 7.42 . . . . . . . . . . . . . 15652 2 >> 11 2 115.728 . . . . . . . . . . . . . 15652 2 >> 11 3 7.788 . . . . . . . . . . . . . 15652 2 >> 12 1 7.423 . . . . . . . . . . . . . 15652 2 >> 12 2 119.83 . . . . . . . . . . . . . 15652 2 >> 12 3 8.73 . . . . . . . . . . . . . 15652 2 >> 13 1 7.429 . . . . . . . . . . . . . 15652 2 >> 13 2 117.577 . . . . . . . . . . . . . 15652 2 >> 13 3 7.43 . . . . . . . . . . . . . 15652 2 >> 14 1 7.429 . . . . . . . . . . . . . 15652 2 >> 14 2 111.638 . . . . . . . . . . . . . 15652 2 >> 14 3 8.427 . . . . . . . . . . . . . 15652 2 >> 15 1 7.454 . . . . . . . . . . . . . 15652 2 >> 15 2 117.04 . . . . . . . . . . . . . 15652 2 >> 15 3 7.454 . . . . . . . . . . . . . 15652 2 >> 16 1 7.454 . . . . . . . . . . . . . 15652 2 >> 16 2 124.69 . . . . . . . . . . . . . 15652 2 >> 16 3 7.124 . . . . . . . . . . . . . 15652 2 >> 17 1 7.533 . . . . . . . . . . . . . 15652 2 >> 17 2 111.45 . . . . . . . . . . . . . 15652 2 >> 17 3 7.533 . . . . . . . . . . . . . 15652 2 >> 18 1 7.533 . . . . . . . . . . . . . 15652 2 >> 18 2 108.24 . . . . . . . . . . . . . 15652 2 >> 18 3 8.532 . . . . . . . . . . . . . 15652 2 >> 19 1 7.536 . . . . . . . . . . . . . 15652 2 >> 19 2 117.544 . . . . . . . . . . . . . 15652 2 >> 19 3 8.581 . . . . . . . . . . . . . 15652 2 >> 20 1 7.544 . . . . . . . . . . . . . 15652 2 >> 20 2 121.23 . . . . . . . . . . . . . 15652 2 >> 20 3 7.974 . . . . . . . . . . . . . 15652 2 >> 21 1 7.545 . . . . . . . . . . . . . 15652 2 >> 21 2 119.064 . . . . . . . . . . . . . 15652 2 >> 21 3 7.542 . . . . . . . . . . . . . 15652 2 >> 22 1 7.597 . . . . . . . . . . . . . 15652 2 >> 22 2 118.37 . . . . . . . . . . . . . 15652 2 >> 22 3 7.597 . . . . . . . . . . . . . 15652 2 >> 23 1 7.597 . . . . . . . . . . . . . 15652 2 >> 23 2 121.91 . . . . . . . . . . . . . 15652 2 >> 23 3 8.131 . . . . . . . . . . . . . 15652 2 >> 24 1 7.606 . . . . . . . . . . . . . 15652 2 >> 24 2 121.057 . . . . . . . . . . . . . 15652 2 >> 24 3 8.018 . . . . . . . . . . . . . 15652 2 >> 25 1 7.609 . . . . . . . . . . . . . 15652 2 >> 25 2 124.125 . . . . . . . . . . . . . 15652 2 >> 25 3 7.611 . . . . . . . . . . . . . 15652 2 >> 26 1 7.733 . . . . . . . . . . . . . 15652 2 >> 26 2 122.25 . . . . . . . . . . . . . 15652 2 >> 26 3 7.733 . . . . . . . . . . . . . 15652 2 >> 27 1 7.733 . . . . . . . . . . . . . 15652 2 >> 27 2 110.62 . . . . . . . . . . . . . 15652 2 >> 27 3 8.406 . . . . . . . . . . . . . 15652 2 >> 28 1 7.759 . . . . . . . . . . . . . 15652 2 >> 28 2 126.1 . . . . . . . . . . . . . 15652 2 >> 28 3 9.395 . . . . . . . . . . . . . 15652 2 >> 29 1 7.786 . . . . . . . . . . . . . 15652 2 >> 29 2 115.738 . . . . . . . . . . . . . 15652 2 >> 29 3 7.788 . . . . . . . . . . . . . 15652 2 >> 30 1 7.787 . . . . . . . . . . . . . 15652 2 >> 30 2 115.606 . . . . . . . . . . . . . 15652 2 >> 30 3 7.419 . . . . . . . . . . . . . 15652 2 >> 31 1 7.837 . . . . . . . . . . . . . 15652 2 >> 31 2 110.25 . . . . . . . . . . . . . 15652 2 >> 31 3 7.837 . . . . . . . . . . . . . 15652 2 >> 32 1 7.838 . . . . . . . . . . . . . 15652 2 >> 32 2 122.785 . . . . . . . . . . . . . 15652 2 >> 32 3 8.644 . . . . . . . . . . . . . 15652 2 >> 33 1 7.874 . . . . . . . . . . . . . 15652 2 >> 33 2 121.23 . . . . . . . . . . . . . 15652 2 >> 33 3 7.974 . . . . . . . . . . . . . 15652 2 >> 34 1 7.874 . . . . . . . . . . . . . 15652 2 >> 34 2 124.69 . . . . . . . . . . . . . 15652 2 >> 34 3 7.124 . . . . . . . . . . . . . 15652 2 >> 35 1 7.877 . . . . . . . . . . . . . 15652 2 >> 35 2 116.924 . . . . . . . . . . . . . 15652 2 >> 35 3 7.87 . . . . . . . . . . . . . 15652 2 >> 36 1 7.906 . . . . . . . . . . . . . 15652 2 >> 36 2 117.62 . . . . . . . . . . . . . 15652 2 >> 36 3 7.907 . . . . . . . . . . . . . 15652 2 >> 37 1 7.934 . . . . . . . . . . . . . 15652 2 >> 37 2 117.635 . . . . . . . . . . . . . 15652 2 >> 37 3 7.429 . . . . . . . . . . . . . 15652 2 >> 38 1 7.95 . . . . . . . . . . . . . 15652 2 >> 38 2 123.58 . . . . . . . . . . . . . 15652 2 >> 38 3 7.95 . . . . . . . . . . . . . 15652 2 >> 39 1 7.95 . . . . . . . . . . . . . 15652 2 >> 39 2 109.58 . . . . . . . . . . . . . 15652 2 >> 39 3 9.364 . . . . . . . . . . . . . 15652 2 >> 40 1 7.96 . . . . . . . . . . . . . 15652 2 >> 40 2 126.548 . . . . . . . . . . . . . 15652 2 >> 40 3 7.961 . . . . . . . . . . . . . 15652 2 >> 41 1 7.97 . . . . . . . . . . . . . 15652 2 >> 41 2 121.246 . . . . . . . . . . . . . 15652 2 >> 41 3 7.971 . . . . . . . . . . . . . 15652 2 >> 42 1 7.974 . . . . . . . . . . . . . 15652 2 >> 42 2 116.91 . . . . . . . . . . . . . 15652 2 >> 42 3 7.874 . . . . . . . . . . . . . 15652 2 >> 43 1 7.974 . . . . . . . . . . . . . 15652 2 >> 43 2 119.05 . . . . . . . . . . . . . 15652 2 >> 43 3 7.544 . . . . . . . . . . . . . 15652 2 >> 44 1 7.985 . . . . . . . . . . . . . 15652 2 >> 44 2 119.39 . . . . . . . . . . . . . 15652 2 >> 44 3 7.985 . . . . . . . . . . . . . 15652 2 >> 45 1 7.985 . . . . . . . . . . . . . 15652 2 >> 45 2 121.91 . . . . . . . . . . . . . 15652 2 >> 45 3 8.131 . . . . . . . . . . . . . 15652 2 >> 46 1 8.019 . . . . . . . . . . . . . 15652 2 >> 46 2 121.04 . . . . . . . . . . . . . 15652 2 >> 46 3 8.019 . . . . . . . . . . . . . 15652 2 >> 47 1 8.088 . . . . . . . . . . . . . 15652 2 >> 47 2 114.16 . . . . . . . . . . . . . 15652 2 >> 47 3 8.088 . . . . . . . . . . . . . 15652 2 >> 48 1 8.088 . . . . . . . . . . . . . 15652 2 >> 48 2 114.78 . . . . . . . . . . . . . 15652 2 >> 48 3 9.062 . . . . . . . . . . . . . 15652 2 >> 49 1 8.088 . . . . . . . . . . . . . 15652 2 >> 49 2 129.79 . . . . . . . . . . . . . 15652 2 >> 49 3 9.522 . . . . . . . . . . . . . 15652 2 >> 50 1 8.131 . . . . . . . . . . . . . 15652 2 >> 50 2 121.91 . . . . . . . . . . . . . 15652 2 >> 50 3 8.131 . . . . . . . . . . . . . 15652 2 >> 51 1 8.131 . . . . . . . . . . . . . 15652 2 >> 51 2 119.39 . . . . . . . . . . . . . 15652 2 >> 51 3 7.985 . . . . . . . . . . . . . 15652 2 >> 52 1 8.131 . . . . . . . . . . . . . 15652 2 >> 52 2 118.37 . . . . . . . . . . . . . 15652 2 >> 52 3 7.597 . . . . . . . . . . . . . 15652 2 >> 53 1 8.162 . . . . . . . . . . . . . 15652 2 >> 53 2 125.068 . . . . . . . . . . . . . 15652 2 >> 53 3 8.157 . . . . . . . . . . . . . 15652 2 >> 54 1 8.178 . . . . . . . . . . . . . 15652 2 >> 54 2 119.063 . . . . . . . . . . . . . 15652 2 >> 54 3 8.403 . . . . . . . . . . . . . 15652 2 >> 55 1 8.183 . . . . . . . . . . . . . 15652 2 >> 55 2 120.77 . . . . . . . . . . . . . 15652 2 >> 55 3 8.183 . . . . . . . . . . . . . 15652 2 >> 56 1 8.192 . . . . . . . . . . . . . 15652 2 >> 56 2 120.25 . . . . . . . . . . . . . 15652 2 >> 56 3 8.192 . . . . . . . . . . . . . 15652 2 >> 57 1 8.196 . . . . . . . . . . . . . 15652 2 >> 57 2 112.284 . . . . . . . . . . . . . 15652 2 >> 57 3 7.578 . . . . . . . . . . . . . 15652 2 >> 58 1 8.305 . . . . . . . . . . . . . 15652 2 >> 58 2 119.36 . . . . . . . . . . . . . 15652 2 >> 58 3 8.305 . . . . . . . . . . . . . 15652 2 >> 59 1 8.305 . . . . . . . . . . . . . 15652 2 >> 59 2 118.47 . . . . . . . . . . . . . 15652 2 >> 59 3 8.56 . . . . . . . . . . . . . 15652 2 >> 60 1 8.31 . . . . . . . . . . . . . 15652 2 >> 60 2 123.584 . . . . . . . . . . . . . 15652 2 >> 60 3 8.311 . . . . . . . . . . . . . 15652 2 >> 61 1 8.315 . . . . . . . . . . . . . 15652 2 >> 61 2 119.83 . . . . . . . . . . . . . 15652 2 >> 61 3 8.73 . . . . . . . . . . . . . 15652 2 >> 62 1 8.315 . . . . . . . . . . . . . 15652 2 >> 62 2 117.91 . . . . . . . . . . . . . 15652 2 >> 62 3 6.896 . . . . . . . . . . . . . 15652 2 >> 63 1 8.342 . . . . . . . . . . . . . 15652 2 >> 63 2 122.93 . . . . . . . . . . . . . 15652 2 >> 63 3 8.342 . . . . . . . . . . . . . 15652 2 >> 64 1 8.342 . . . . . . . . . . . . . 15652 2 >> 64 2 123.15 . . . . . . . . . . . . . 15652 2 >> 64 3 9.118 . . . . . . . . . . . . . 15652 2 >> 65 1 8.406 . . . . . . . . . . . . . 15652 2 >> 65 2 110.62 . . . . . . . . . . . . . 15652 2 >> 65 3 8.406 . . . . . . . . . . . . . 15652 2 >> 66 1 8.408 . . . . . . . . . . . . . 15652 2 >> 66 2 119.05 . . . . . . . . . . . . . 15652 2 >> 66 3 8.408 . . . . . . . . . . . . . 15652 2 >> 67 1 8.408 . . . . . . . . . . . . . 15652 2 >> 67 2 106.1 . . . . . . . . . . . . . 15652 2 >> 67 3 7.36 . . . . . . . . . . . . . 15652 2 >> 68 1 8.408 . . . . . . . . . . . . . 15652 2 >> 68 2 122.265 . . . . . . . . . . . . . 15652 2 >> 68 3 7.732 . . . . . . . . . . . . . 15652 2 >> 69 1 8.426 . . . . . . . . . . . . . 15652 2 >> 69 2 111.644 . . . . . . . . . . . . . 15652 2 >> 69 3 8.426 . . . . . . . . . . . . . 15652 2 >> 70 1 8.426 . . . . . . . . . . . . . 15652 2 >> 70 2 117.633 . . . . . . . . . . . . . 15652 2 >> 70 3 7.43 . . . . . . . . . . . . . 15652 2 >> 71 1 8.429 . . . . . . . . . . . . . 15652 2 >> 71 2 121.84 . . . . . . . . . . . . . 15652 2 >> 71 3 8.98 . . . . . . . . . . . . . 15652 2 >> 72 1 8.485 . . . . . . . . . . . . . 15652 2 >> 72 2 127.852 . . . . . . . . . . . . . 15652 2 >> 72 3 8.49 . . . . . . . . . . . . . 15652 2 >> 73 1 8.49 . . . . . . . . . . . . . 15652 2 >> 73 2 121.84 . . . . . . . . . . . . . 15652 2 >> 73 3 8.977 . . . . . . . . . . . . . 15652 2 >> 74 1 8.518 . . . . . . . . . . . . . 15652 2 >> 74 2 126.906 . . . . . . . . . . . . . 15652 2 >> 74 3 8.512 . . . . . . . . . . . . . 15652 2 >> 75 1 8.524 . . . . . . . . . . . . . 15652 2 >> 75 2 122.206 . . . . . . . . . . . . . 15652 2 >> 75 3 8.519 . . . . . . . . . . . . . 15652 2 >> 76 1 8.532 . . . . . . . . . . . . . 15652 2 >> 76 2 108.24 . . . . . . . . . . . . . 15652 2 >> 76 3 8.532 . . . . . . . . . . . . . 15652 2 >> 77 1 8.532 . . . . . . . . . . . . . 15652 2 >> 77 2 111.45 . . . . . . . . . . . . . 15652 2 >> 77 3 7.533 . . . . . . . . . . . . . 15652 2 >> 78 1 8.532 . . . . . . . . . . . . . 15652 2 >> 78 2 117.86 . . . . . . . . . . . . . 15652 2 >> 78 3 8.773 . . . . . . . . . . . . . 15652 2 >> 79 1 8.56 . . . . . . . . . . . . . 15652 2 >> 79 2 119.36 . . . . . . . . . . . . . 15652 2 >> 79 3 8.305 . . . . . . . . . . . . . 15652 2 >> 80 1 8.57 . . . . . . . . . . . . . 15652 2 >> 80 2 128.45 . . . . . . . . . . . . . 15652 2 >> 80 3 8.57 . . . . . . . . . . . . . 15652 2 >> 81 1 8.57 . . . . . . . . . . . . . 15652 2 >> 81 2 123.99 . . . . . . . . . . . . . 15652 2 >> 81 3 8.589 . . . . . . . . . . . . . 15652 2 >> 82 1 8.579 . . . . . . . . . . . . . 15652 2 >> 82 2 120.42 . . . . . . . . . . . . . 15652 2 >> 82 3 8.579 . . . . . . . . . . . . . 15652 2 >> 83 1 8.589 . . . . . . . . . . . . . 15652 2 >> 83 2 123.99 . . . . . . . . . . . . . 15652 2 >> 83 3 8.589 . . . . . . . . . . . . . 15652 2 >> 84 1 8.589 . . . . . . . . . . . . . 15652 2 >> 84 2 117.48 . . . . . . . . . . . . . 15652 2 >> 84 3 8.589 . . . . . . . . . . . . . 15652 2 >> 85 1 8.589 . . . . . . . . . . . . . 15652 2 >> 85 2 111.45 . . . . . . . . . . . . . 15652 2 >> 85 3 7.533 . . . . . . . . . . . . . 15652 2 >> 86 1 8.647 . . . . . . . . . . . . . 15652 2 >> 86 2 129.79 . . . . . . . . . . . . . 15652 2 >> 86 3 9.522 . . . . . . . . . . . . . 15652 2 >> 87 1 8.647 . . . . . . . . . . . . . 15652 2 >> 87 2 110.25 . . . . . . . . . . . . . 15652 2 >> 87 3 7.837 . . . . . . . . . . . . . 15652 2 >> 88 1 8.72 . . . . . . . . . . . . . 15652 2 >> 88 2 123.589 . . . . . . . . . . . . . 15652 2 >> 88 3 8.311 . . . . . . . . . . . . . 15652 2 >> 89 1 8.722 . . . . . . . . . . . . . 15652 2 >> 89 2 119.834 . . . . . . . . . . . . . 15652 2 >> 89 3 8.725 . . . . . . . . . . . . . 15652 2 >> 90 1 8.723 . . . . . . . . . . . . . 15652 2 >> 90 2 115.577 . . . . . . . . . . . . . 15652 2 >> 90 3 7.42 . . . . . . . . . . . . . 15652 2 >> 91 1 8.773 . . . . . . . . . . . . . 15652 2 >> 91 2 108.24 . . . . . . . . . . . . . 15652 2 >> 91 3 8.532 . . . . . . . . . . . . . 15652 2 >> 92 1 8.775 . . . . . . . . . . . . . 15652 2 >> 92 2 118.673 . . . . . . . . . . . . . 15652 2 >> 92 3 8.777 . . . . . . . . . . . . . 15652 2 >> 93 1 8.853 . . . . . . . . . . . . . 15652 2 >> 93 2 122.757 . . . . . . . . . . . . . 15652 2 >> 93 3 8.853 . . . . . . . . . . . . . 15652 2 >> 94 1 8.896 . . . . . . . . . . . . . 15652 2 >> 94 2 123.587 . . . . . . . . . . . . . 15652 2 >> 94 3 8.898 . . . . . . . . . . . . . 15652 2 >> 95 1 8.98 . . . . . . . . . . . . . 15652 2 >> 95 2 111.641 . . . . . . . . . . . . . 15652 2 >> 95 3 8.423 . . . . . . . . . . . . . 15652 2 >> 96 1 8.983 . . . . . . . . . . . . . 15652 2 >> 96 2 121.861 . . . . . . . . . . . . . 15652 2 >> 96 3 8.98 . . . . . . . . . . . . . 15652 2 >> 97 1 9.061 . . . . . . . . . . . . . 15652 2 >> 97 2 114.715 . . . . . . . . . . . . . 15652 2 >> 97 3 9.06 . . . . . . . . . . . . . 15652 2 >> 98 1 9.062 . . . . . . . . . . . . . 15652 2 >> 98 2 114.16 . . . . . . . . . . . . . 15652 2 >> 98 3 8.088 . . . . . . . . . . . . . 15652 2 >> 99 1 9.117 . . . . . . . . . . . . . 15652 2 >> 99 2 122.952 . . . . . . . . . . . . . 15652 2 >> 99 3 8.336 . . . . . . . . . . . . . 15652 2 >> 100 1 9.118 . . . . . . . . . . . . . 15652 2 >> 100 2 123.15 . . . . . . . . . . . . . 15652 2 >> 100 3 9.118 . . . . . . . . . . . . . 15652 2 >> 101 1 9.304 . . . . . . . . . . . . . 15652 2 >> 101 2 125.23 . . . . . . . . . . . . . 15652 2 >> 101 3 9.304 . . . . . . . . . . . . . 15652 2 >> 102 1 9.322 . . . . . . . . . . . . . 15652 2 >> 102 2 122.087 . . . . . . . . . . . . . 15652 2 >> 102 3 9.325 . . . . . . . . . . . . . 15652 2 >> 103 1 9.363 . . . . . . . . . . . . . 15652 2 >> 103 2 123.572 . . . . . . . . . . . . . 15652 2 >> 103 3 7.947 . . . . . . . . . . . . . 15652 2 >> 104 1 9.395 . . . . . . . . . . . . . 15652 2 >> 104 2 126.1 . . . . . . . . . . . . . 15652 2 >> 104 3 9.395 . . . . . . . . . . . . . 15652 2 >> 105 1 9.395 . . . . . . . . . . . . . 15652 2 >> 105 2 110.23 . . . . . . . . . . . . . 15652 2 >> 105 3 7.759 . . . . . . . . . . . . . 15652 2 >> 106 1 9.522 . . . . . . . . . . . . . 15652 2 >> 106 2 129.79 . . . . . . . . . . . . . 15652 2 >> 106 3 9.522 . . . . . . . . . . . . . 15652 2 >> 107 1 9.522 . . . . . . . . . . . . . 15652 2 >> 107 2 114.16 . . . . . . . . . . . . . 15652 2 >> 107 3 8.088 . . . . . . . . . . . . . 15652 2 >> 108 1 9.533 . . . . . . . . . . . . . 15652 2 >> 108 2 122.859 . . . . . . . . . . . . . 15652 2 >> 108 3 8.648 . . . . . . . . . . . . . 15652 2 >> 109 1 9.582 . . . . . . . . . . . . . 15652 2 >> 109 2 122.084 . . . . . . . . . . . . . 15652 2 >> 109 3 8.254 . . . . . . . . . . . . . 15652 2 >> 110 1 10.002 . . . . . . . . . . . . . 15652 2 >> 110 2 121.003 . . . . . . . . . . . . . 15652 2 >> 110 3 10.003 . . . . . . . . . . . . . 15652 2 >> >> stop_ >> >> loop_ >> _Assigned_peak_chem_shift.Peak_ID >> _Assigned_peak_chem_shift.Spectral_dim_ID >> _Assigned_peak_chem_shift.Peak_contribution_ID >> _Assigned_peak_chem_shift.Set_ID >> _Assigned_peak_chem_shift.Magnetization_linkage_ID >> _Assigned_peak_chem_shift.Assembly_atom_ID >> _Assigned_peak_chem_shift.Val >> _Assigned_peak_chem_shift.Figure_of_merit >> _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID >> _Assigned_peak_chem_shift.Atom_chem_shift_ID >> _Assigned_peak_chem_shift.Entity_assembly_ID >> _Assigned_peak_chem_shift.Entity_ID >> _Assigned_peak_chem_shift.Comp_index_ID >> _Assigned_peak_chem_shift.Comp_ID >> _Assigned_peak_chem_shift.Atom_ID >> _Assigned_peak_chem_shift.Auth_atom_peak_num >> _Assigned_peak_chem_shift.Auth_entity_ID >> _Assigned_peak_chem_shift.Auth_seq_ID >> _Assigned_peak_chem_shift.Auth_comp_ID >> _Assigned_peak_chem_shift.Auth_atom_ID >> _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID >> _Assigned_peak_chem_shift.Resonance_ID >> _Assigned_peak_chem_shift.Details >> _Assigned_peak_chem_shift.Entry_ID >> _Assigned_peak_chem_shift.Spectral_peak_list_ID >> >> 1 1 . . . . 6.896 . . . . . . . . . . 47 GLU H 1 . . 15652 2 >> 1 2 . . . . 117.91 . . . . . . . . . . 47 GLU N 1 . . 15652 2 >> 1 3 . . . . 6.896 . . . . . . . . . . 47 GLU H 1 . . 15652 2 >> 2 1 . . . . 6.896 . . . . . . . . . . 47 GLU H 1 . . 15652 2 >> 2 2 . . . . 118.47 . . . . . . . . . . 46 VAL N 1 . . 15652 2 >> 2 3 . . . . 8.56 . . . . . . . . . . 46 VAL H 1 . . 15652 2 >> 3 1 . . . . 6.897 . . . . . . . . . . 47 GLU H 1 . . 15652 2 >> 3 2 . . . . 123.597 . . . . . . . . . . 48 ALA N 1 . . 15652 2 >> 3 3 . . . . 8.311 . . . . . . . . . . 48 ALA H 1 . . 15652 2 >> 4 1 . . . . 7.124 . . . . . . . . . . 20 ALA H 1 . . 15652 2 >> 4 2 . . . . 124.69 . . . . . . . . . . 20 ALA N 1 . . 15652 2 >> 4 3 . . . . 7.124 . . . . . . . . . . 20 ALA H 1 . . 15652 2 >> 5 1 . . . . 7.124 . . . . . . . . . . 20 ALA H 1 . . 15652 2 >> 5 2 . . . . 117.04 . . . . . . . . . . 19 ASP N 1 . . 15652 2 >> 5 3 . . . . 7.454 . . . . . . . . . . 19 ASP H 1 . . 15652 2 >> 6 1 . . . . 7.126 . . . . . . . . . . 20 ALA H 1 . . 15652 2 >> 6 2 . . . . 116.92 . . . . . . . . . . 21 LEU N 1 . . 15652 2 >> 6 3 . . . . 7.869 . . . . . . . . . . 21 LEU H 1 . . 15652 2 >> 7 1 . . . . 7.234 . . . . . . . . . . 27 MET H 1 . . 15652 2 >> 7 2 . . . . 119.633 . . . . . . . . . . 27 MET N 1 . . 15652 2 >> 7 3 . . . . 7.231 . . . . . . . . . . 27 MET H 1 . . 15652 2 >> 8 1 . . . . 7.335 . . . . . . . . . . 44 PHE H 1 . . 15652 2 >> 8 2 . . . . 119.36 . . . . . . . . . . 45 LEU N 1 . . 15652 2 >> 8 3 . . . . 8.305 . . . . . . . . . . 45 LEU H 1 . . 15652 2 >> 9 1 . . . . 7.335 . . . . . . . . . . 44 PHE H 1 . . 15652 2 >> 9 2 . . . . 123.566 . . . . . . . . . . 43 ALA N 1 . . 15652 2 >> 9 3 . . . . 7.948 . . . . . . . . . . 43 ALA H 1 . . 15652 2 >> 10 1 . . . . 7.418 . . . . . . . . . . 50 LYS H 1 . . 15652 2 >> 10 2 . . . . 115.615 . . . . . . . . . . 50 LYS N 1 . . 15652 2 >> 10 3 . . . . 7.419 . . . . . . . . . . 50 LYS H 1 . . 15652 2 >> 11 1 . . . . 7.42 . . . . . . . . . . 50 LYS H 1 . . 15652 2 >> 11 2 . . . . 115.728 . . . . . . . . . . 51 ARG N 1 . . 15652 2 >> 11 3 . . . . 7.788 . . . . . . . . . . 51 ARG H 1 . . 15652 2 >> 12 1 . . . . 7.423 . . . . . . . . . . 50 LYS H 1 . . 15652 2 >> 12 2 . . . . 119.83 . . . . . . . . . . 49 LEU N 1 . . 15652 2 >> 12 3 . . . . 8.73 . . . . . . . . . . 49 LEU H 1 . . 15652 2 >> 13 1 . . . . 7.429 . . . . . . . . . . 84 ASP H 1 . . 15652 2 >> 13 2 . . . . 117.577 . . . . . . . . . . 84 ASP N 1 . . 15652 2 >> 13 3 . . . . 7.43 . . . . . . . . . . 84 ASP H 1 . . 15652 2 >> 14 1 . . . . 7.429 . . . . . . . . . . 84 ASP H 1 . . 15652 2 >> 14 2 . . . . 111.638 . . . . . . . . . . 83 THR N 1 . . 15652 2 >> 14 3 . . . . 8.427 . . . . . . . . . . 83 THR H 1 . . 15652 2 >> 15 1 . . . . 7.454 . . . . . . . . . . 19 ASP H 1 . . 15652 2 >> 15 2 . . . . 117.04 . . . . . . . . . . 19 ASP N 1 . . 15652 2 >> 15 3 . . . . 7.454 . . . . . . . . . . 19 ASP H 1 . . 15652 2 >> 16 1 . . . . 7.454 . . . . . . . . . . 19 ASP H 1 . . 15652 2 >> 16 2 . . . . 124.69 . . . . . . . . . . 20 ALA N 1 . . 15652 2 >> 16 3 . . . . 7.124 . . . . . . . . . . 20 ALA H 1 . . 15652 2 >> 17 1 . . . . 7.533 . . . . . . . . . . 75 THR H 1 . . 15652 2 >> 17 2 . . . . 111.45 . . . . . . . . . . 75 THR N 1 . . 15652 2 >> 17 3 . . . . 7.533 . . . . . . . . . . 75 THR H 1 . . 15652 2 >> 18 1 . . . . 7.533 . . . . . . . . . . 75 THR H 1 . . 15652 2 >> 18 2 . . . . 108.24 . . . . . . . . . . 74 GLY N 1 . . 15652 2 >> 18 3 . . . . 8.532 . . . . . . . . . . 74 GLY H 1 . . 15652 2 >> 19 1 . . . . 7.536 . . . . . . . . . . 75 THR H 1 . . 15652 2 >> 19 2 . . . . 117.544 . . . . . . . . . . 76 GLN N 1 . . 15652 2 >> 19 3 . . . . 8.581 . . . . . . . . . . 76 GLN H 1 . . 15652 2 >> 20 1 . . . . 7.544 . . . . . . . . . . 23 PHE H 1 . . 15652 2 >> 20 2 . . . . 121.23 . . . . . . . . . . 22 ALA N 1 . . 15652 2 >> 20 3 . . . . 7.974 . . . . . . . . . . 22 ALA H 1 . . 15652 2 >> 21 1 . . . . 7.545 . . . . . . . . . . 23 PHE H 1 . . 15652 2 >> 21 2 . . . . 119.064 . . . . . . . . . . 23 PHE N 1 . . 15652 2 >> 21 3 . . . . 7.542 . . . . . . . . . . 23 PHE H 1 . . 15652 2 >> 22 1 . . . . 7.597 . . . . . . . . . . 24 MET H 1 . . 15652 2 >> 22 2 . . . . 118.37 . . . . . . . . . . 24 MET N 1 . . 15652 2 >> 22 3 . . . . 7.597 . . . . . . . . . . 24 MET H 1 . . 15652 2 >> 23 1 . . . . 7.597 . . . . . . . . . . 24 MET H 1 . . 15652 2 >> 23 2 . . . . 121.91 . . . . . . . . . . 25 LYS N 1 . . 15652 2 >> 23 3 . . . . 8.131 . . . . . . . . . . 25 LYS H 1 . . 15652 2 >> 24 1 . . . . 7.606 . . . . . . . . . . 41 ASP H 1 . . 15652 2 >> 24 2 . . . . 121.057 . . . . . . . . . . 40 VAL N 1 . . 15652 2 >> 24 3 . . . . 8.018 . . . . . . . . . . 40 VAL H 1 . . 15652 2 >> 25 1 . . . . 7.609 . . . . . . . . . . 41 ASP H 1 . . 15652 2 >> 25 2 . . . . 124.125 . . . . . . . . . . 41 ASP N 1 . . 15652 2 >> 25 3 . . . . 7.611 . . . . . . . . . . 41 ASP H 1 . . 15652 2 >> 26 1 . . . . 7.733 . . . . . . . . . . 55 ALA H 1 . . 15652 2 >> 26 2 . . . . 122.25 . . . . . . . . . . 55 ALA N 1 . . 15652 2 >> 26 3 . . . . 7.733 . . . . . . . . . . 55 ALA H 1 . . 15652 2 >> 27 1 . . . . 7.733 . . . . . . . . . . 55 ALA H 1 . . 15652 2 >> 27 2 . . . . 110.62 . . . . . . . . . . 56 THR N 1 . . 15652 2 >> 27 3 . . . . 8.406 . . . . . . . . . . 56 THR H 1 . . 15652 2 >> 28 1 . . . . 7.759 . . . . . . . . . . 16 ARG H 1 . . 15652 2 >> 28 2 . . . . 126.1 . . . . . . . . . . 15 ALA N 1 . . 15652 2 >> 28 3 . . . . 9.395 . . . . . . . . . . 15 ALA H 1 . . 15652 2 >> 29 1 . . . . 7.786 . . . . . . . . . . 51 ARG H 1 . . 15652 2 >> 29 2 . . . . 115.738 . . . . . . . . . . 51 ARG N 1 . . 15652 2 >> 29 3 . . . . 7.788 . . . . . . . . . . 51 ARG H 1 . . 15652 2 >> 30 1 . . . . 7.787 . . . . . . . . . . 51 ARG H 1 . . 15652 2 >> 30 2 . . . . 115.606 . . . . . . . . . . 50 LYS N 1 . . 15652 2 >> 30 3 . . . . 7.419 . . . . . . . . . . 50 LYS H 1 . . 15652 2 >> 31 1 . . . . 7.837 . . . . . . . . . . 62 GLY H 1 . . 15652 2 >> 31 2 . . . . 110.25 . . . . . . . . . . 62 GLY N 1 . . 15652 2 >> 31 3 . . . . 7.837 . . . . . . . . . . 62 GLY H 1 . . 15652 2 >> 32 1 . . . . 7.838 . . . . . . . . . . 62 GLY H 1 . . 15652 2 >> 32 2 . . . . 122.785 . . . . . . . . . . 63 VAL N 1 . . 15652 2 >> 32 3 . . . . 8.644 . . . . . . . . . . 63 VAL H 1 . . 15652 2 >> 33 1 . . . . 7.874 . . . . . . . . . . 21 LEU H 1 . . 15652 2 >> 33 2 . . . . 121.23 . . . . . . . . . . 22 ALA N 1 . . 15652 2 >> 33 3 . . . . 7.974 . . . . . . . . . . 22 ALA H 1 . . 15652 2 >> 34 1 . . . . 7.874 . . . . . . . . . . 21 LEU H 1 . . 15652 2 >> 34 2 . . . . 124.69 . . . . . . . . . . 20 ALA N 1 . . 15652 2 >> 34 3 . . . . 7.124 . . . . . . . . . . 20 ALA H 1 . . 15652 2 >> 35 1 . . . . 7.877 . . . . . . . . . . 21 LEU H 1 . . 15652 2 >> 35 2 . . . . 116.924 . . . . . . . . . . 21 LEU N 1 . . 15652 2 >> 35 3 . . . . 7.87 . . . . . . . . . . 21 LEU H 1 . . 15652 2 >> 36 1 . . . . 7.906 . . . . . . . . . . 57 SER H 1 . . 15652 2 >> 36 2 . . . . 117.62 . . . . . . . . . . 57 SER N 1 . . 15652 2 >> 36 3 . . . . 7.907 . . . . . . . . . . 57 SER H 1 . . 15652 2 >> 37 1 . . . . 7.934 . . . . . . . . . . 85 GLY H 1 . . 15652 2 >> 37 2 . . . . 117.635 . . . . . . . . . . 84 ASP N 1 . . 15652 2 >> 37 3 . . . . 7.429 . . . . . . . . . . 84 ASP H 1 . . 15652 2 >> 38 1 . . . . 7.95 . . . . . . . . . . 43 ALA H 1 . . 15652 2 >> 38 2 . . . . 123.58 . . . . . . . . . . 43 ALA N 1 . . 15652 2 >> 38 3 . . . . 7.95 . . . . . . . . . . 43 ALA H 1 . . 15652 2 >> 39 1 . . . . 7.95 . . . . . . . . . . 43 ALA H 1 . . 15652 2 >> 39 2 . . . . 109.58 . . . . . . . . . . 42 GLY N 1 . . 15652 2 >> 39 3 . . . . 9.364 . . . . . . . . . . 42 GLY H 1 . . 15652 2 >> 40 1 . . . . 7.96 . . . . . . . . . . 37 VAL H 1 . . 15652 2 >> 40 2 . . . . 126.548 . . . . . . . . . . 37 VAL N 1 . . 15652 2 >> 40 3 . . . . 7.961 . . . . . . . . . . 37 VAL H 1 . . 15652 2 >> 41 1 . . . . 7.97 . . . . . . . . . . 22 ALA H 1 . . 15652 2 >> 41 2 . . . . 121.246 . . . . . . . . . . 22 ALA N 1 . . 15652 2 >> 41 3 . . . . 7.971 . . . . . . . . . . 22 ALA H 1 . . 15652 2 >> 42 1 . . . . 7.974 . . . . . . . . . . 22 ALA H 1 . . 15652 2 >> 42 2 . . . . 116.91 . . . . . . . . . . 21 LEU N 1 . . 15652 2 >> 42 3 . . . . 7.874 . . . . . . . . . . 21 LEU H 1 . . 15652 2 >> 43 1 . . . . 7.974 . . . . . . . . . . 22 ALA H 1 . . 15652 2 >> 43 2 . . . . 119.05 . . . . . . . . . . 23 PHE N 1 . . 15652 2 >> 43 3 . . . . 7.544 . . . . . . . . . . 23 PHE H 1 . . 15652 2 >> 44 1 . . . . 7.985 . . . . . . . . . . 26 VAL H 1 . . 15652 2 >> 44 2 . . . . 119.39 . . . . . . . . . . 26 VAL N 1 . . 15652 2 >> 44 3 . . . . 7.985 . . . . . . . . . . 26 VAL H 1 . . 15652 2 >> 45 1 . . . . 7.985 . . . . . . . . . . 26 VAL H 1 . . 15652 2 >> 45 2 . . . . 121.91 . . . . . . . . . . 25 LYS N 1 . . 15652 2 >> 45 3 . . . . 8.131 . . . . . . . . . . 25 LYS H 1 . . 15652 2 >> 46 1 . . . . 8.019 . . . . . . . . . . 40 VAL H 1 . . 15652 2 >> 46 2 . . . . 121.04 . . . . . . . . . . 40 VAL N 1 . . 15652 2 >> 46 3 . . . . 8.019 . . . . . . . . . . 40 VAL H 1 . . 15652 2 >> 47 1 . . . . 8.088 . . . . . . . . . . 65 ASN H 1 . . 15652 2 >> 47 2 . . . . 114.16 . . . . . . . . . . 65 ASN N 1 . . 15652 2 >> 47 3 . . . . 8.088 . . . . . . . . . . 65 ASN H 1 . . 15652 2 >> 48 1 . . . . 8.088 . . . . . . . . . . 65 ASN H 1 . . 15652 2 >> 48 2 . . . . 114.78 . . . . . . . . . . 66 PHE N 1 . . 15652 2 >> 48 3 . . . . 9.062 . . . . . . . . . . 66 PHE H 1 . . 15652 2 >> 49 1 . . . . 8.088 . . . . . . . . . . 65 ASN H 1 . . 15652 2 >> 49 2 . . . . 129.79 . . . . . . . . . . 64 ARG N 1 . . 15652 2 >> 49 3 . . . . 9.522 . . . . . . . . . . 64 ARG H 1 . . 15652 2 >> 50 1 . . . . 8.131 . . . . . . . . . . 25 LYS H 1 . . 15652 2 >> 50 2 . . . . 121.91 . . . . . . . . . . 25 LYS N 1 . . 15652 2 >> 50 3 . . . . 8.131 . . . . . . . . . . 25 LYS H 1 . . 15652 2 >> 51 1 . . . . 8.131 . . . . . . . . . . 25 LYS H 1 . . 15652 2 >> 51 2 . . . . 119.39 . . . . . . . . . . 26 VAL N 1 . . 15652 2 >> 51 3 . . . . 7.985 . . . . . . . . . . 26 VAL H 1 . . 15652 2 >> 52 1 . . . . 8.131 . . . . . . . . . . 25 LYS H 1 . . 15652 2 >> 52 2 . . . . 118.37 . . . . . . . . . . 24 MET N 1 . . 15652 2 >> 52 3 . . . . 7.597 . . . . . . . . . . 24 MET H 1 . . 15652 2 >> 53 1 . . . . 8.162 . . . . . . . . . . 52 HIS H 1 . . 15652 2 >> 53 2 . . . . 125.068 . . . . . . . . . . 52 HIS N 1 . . 15652 2 >> 53 3 . . . . 8.157 . . . . . . . . . . 52 HIS H 1 . . 15652 2 >> 54 1 . . . . 8.178 . . . . . . . . . . 58 LYS H 1 . . 15652 2 >> 54 2 . . . . 119.063 . . . . . . . . . . 59 ILE N 1 . . 15652 2 >> 54 3 . . . . 8.403 . . . . . . . . . . 59 ILE H 1 . . 15652 2 >> 55 1 . . . . 8.183 . . . . . . . . . . 58 LYS H 1 . . 15652 2 >> 55 2 . . . . 120.77 . . . . . . . . . . 58 LYS N 1 . . 15652 2 >> 55 3 . . . . 8.183 . . . . . . . . . . 58 LYS H 1 . . 15652 2 >> 56 1 . . . . 8.192 . . . . . . . . . . 12 HIS H 1 . . 15652 2 >> 56 2 . . . . 120.25 . . . . . . . . . . 12 HIS N 1 . . 15652 2 >> 56 3 . . . . 8.192 . . . . . . . . . . 12 HIS H 1 . . 15652 2 >> 57 1 . . . . 8.196 . . . . . . . . . . 28 LEU H 1 . . 15652 2 >> 57 2 . . . . 112.284 . . . . . . . . . . 29 ASN N 1 . . 15652 2 >> 57 3 . . . . 7.578 . . . . . . . . . . 29 ASN H 1 . . 15652 2 >> 58 1 . . . . 8.305 . . . . . . . . . . 45 LEU H 1 . . 15652 2 >> 58 2 . . . . 119.36 . . . . . . . . . . 45 LEU N 1 . . 15652 2 >> 58 3 . . . . 8.305 . . . . . . . . . . 45 LEU H 1 . . 15652 2 >> 59 1 . . . . 8.305 . . . . . . . . . . 45 LEU H 1 . . 15652 2 >> 59 2 . . . . 118.47 . . . . . . . . . . 46 VAL N 1 . . 15652 2 >> 59 3 . . . . 8.56 . . . . . . . . . . 46 VAL H 1 . . 15652 2 >> 60 1 . . . . 8.31 . . . . . . . . . . 48 ALA H 1 . . 15652 2 >> 60 2 . . . . 123.584 . . . . . . . . . . 48 ALA N 1 . . 15652 2 >> 60 3 . . . . 8.311 . . . . . . . . . . 48 ALA H 1 . . 15652 2 >> 61 1 . . . . 8.315 . . . . . . . . . . 48 ALA H 1 . . 15652 2 >> 61 2 . . . . 119.83 . . . . . . . . . . 49 LEU N 1 . . 15652 2 >> 61 3 . . . . 8.73 . . . . . . . . . . 49 LEU H 1 . . 15652 2 >> 62 1 . . . . 8.315 . . . . . . . . . . 48 ALA H 1 . . 15652 2 >> 62 2 . . . . 117.91 . . . . . . . . . . 47 GLU N 1 . . 15652 2 >> 62 3 . . . . 6.896 . . . . . . . . . . 47 GLU H 1 . . 15652 2 >> 63 1 . . . . 8.342 . . . . . . . . . . 13 GLU H 1 . . 15652 2 >> 63 2 . . . . 122.93 . . . . . . . . . . 13 GLU N 1 . . 15652 2 >> 63 3 . . . . 8.342 . . . . . . . . . . 13 GLU H 1 . . 15652 2 >> 64 1 . . . . 8.342 . . . . . . . . . . 13 GLU H 1 . . 15652 2 >> 64 2 . . . . 123.15 . . . . . . . . . . 14 PHE N 1 . . 15652 2 >> 64 3 . . . . 9.118 . . . . . . . . . . 14 PHE H 1 . . 15652 2 >> 65 1 . . . . 8.406 . . . . . . . . . . 56 THR H 1 . . 15652 2 >> 65 2 . . . . 110.62 . . . . . . . . . . 56 THR N 1 . . 15652 2 >> 65 3 . . . . 8.406 . . . . . . . . . . 56 THR H 1 . . 15652 2 >> 66 1 . . . . 8.408 . . . . . . . . . . 59 ILE H 1 . . 15652 2 >> 66 2 . . . . 119.05 . . . . . . . . . . 59 ILE N 1 . . 15652 2 >> 66 3 . . . . 8.408 . . . . . . . . . . 59 ILE H 1 . . 15652 2 >> 67 1 . . . . 8.408 . . . . . . . . . . 59 ILE H 1 . . 15652 2 >> 67 2 . . . . 106.1 . . . . . . . . . . 60 GLY N 1 . . 15652 2 >> 67 3 . . . . 7.36 . . . . . . . . . . 60 GLY H 1 . . 15652 2 >> 68 1 . . . . 8.408 . . . . . . . . . . 56 THR H 1 . . 15652 2 >> 68 2 . . . . 122.265 . . . . . . . . . . 55 ALA N 1 . . 15652 2 >> 68 3 . . . . 7.732 . . . . . . . . . . 55 ALA H 1 . . 15652 2 >> 69 1 . . . . 8.426 . . . . . . . . . . 83 THR H 1 . . 15652 2 >> 69 2 . . . . 111.644 . . . . . . . . . . 83 THR N 1 . . 15652 2 >> 69 3 . . . . 8.426 . . . . . . . . . . 83 THR H 1 . . 15652 2 >> 70 1 . . . . 8.426 . . . . . . . . . . 83 THR H 1 . . 15652 2 >> 70 2 . . . . 117.633 . . . . . . . . . . 84 ASP N 1 . . 15652 2 >> 70 3 . . . . 7.43 . . . . . . . . . . 84 ASP H 1 . . 15652 2 >> 71 1 . . . . 8.429 . . . . . . . . . . 83 THR H 1 . . 15652 2 >> 71 2 . . . . 121.84 . . . . . . . . . . 82 ARG N 1 . . 15652 2 >> 71 3 . . . . 8.98 . . . . . . . . . . 82 ARG H 1 . . 15652 2 >> 72 1 . . . . 8.485 . . . . . . . . . . 81 LEU H 1 . . 15652 2 >> 72 2 . . . . 127.852 . . . . . . . . . . 81 LEU N 1 . . 15652 2 >> 72 3 . . . . 8.49 . . . . . . . . . . 81 LEU H 1 . . 15652 2 >> 73 1 . . . . 8.49 . . . . . . . . . . 81 LEU H 1 . . 15652 2 >> 73 2 . . . . 121.84 . . . . . . . . . . 82 ARG N 1 . . 15652 2 >> 73 3 . . . . 8.977 . . . . . . . . . . 82 ARG H 1 . . 15652 2 >> 74 1 . . . . 8.518 . . . . . . . . . . 4 ALA H 1 . . 15652 2 >> 74 2 . . . . 126.906 . . . . . . . . . . 4 ALA N 1 . . 15652 2 >> 74 3 . . . . 8.512 . . . . . . . . . . 4 ALA H 1 . . 15652 2 >> 75 1 . . . . 8.524 . . . . . . . . . . 5 GLN H 1 . . 15652 2 >> 75 2 . . . . 122.206 . . . . . . . . . . 5 GLN N 1 . . 15652 2 >> 75 3 . . . . 8.519 . . . . . . . . . . 5 GLN H 1 . . 15652 2 >> 76 1 . . . . 8.532 . . . . . . . . . . 74 GLY H 1 . . 15652 2 >> 76 2 . . . . 108.24 . . . . . . . . . . 74 GLY N 1 . . 15652 2 >> 76 3 . . . . 8.532 . . . . . . . . . . 74 GLY H 1 . . 15652 2 >> 77 1 . . . . 8.532 . . . . . . . . . . 74 GLY H 1 . . 15652 2 >> 77 2 . . . . 111.45 . . . . . . . . . . 75 THR N 1 . . 15652 2 >> 77 3 . . . . 7.533 . . . . . . . . . . 75 THR H 1 . . 15652 2 >> 78 1 . . . . 8.532 . . . . . . . . . . 74 GLY H 1 . . 15652 2 >> 78 2 . . . . 117.86 . . . . . . . . . . 73 TYR N 1 . . 15652 2 >> 78 3 . . . . 8.773 . . . . . . . . . . 73 TYR H 1 . . 15652 2 >> 79 1 . . . . 8.56 . . . . . . . . . . 46 VAL H 1 . . 15652 2 >> 79 2 . . . . 119.36 . . . . . . . . . . 45 LEU N 1 . . 15652 2 >> 79 3 . . . . 8.305 . . . . . . . . . . 45 LEU H 1 . . 15652 2 >> 80 1 . . . . 8.57 . . . . . . . . . . 8 GLU H 1 . . 15652 2 >> 80 2 . . . . 128.45 . . . . . . . . . . 8 GLU N 1 . . 15652 2 >> 80 3 . . . . 8.57 . . . . . . . . . . 8 GLU H 1 . . 15652 2 >> 81 1 . . . . 8.57 . . . . . . . . . . 8 GLU H 1 . . 15652 2 >> 81 2 . . . . 123.99 . . . . . . . . . . 9 ILE N 1 . . 15652 2 >> 81 3 . . . . 8.589 . . . . . . . . . . 9 ILE H 1 . . 15652 2 >> 82 1 . . . . 8.579 . . . . . . . . . . 7 ILE H 1 . . 15652 2 >> 82 2 . . . . 120.42 . . . . . . . . . . 7 ILE N 1 . . 15652 2 >> 82 3 . . . . 8.579 . . . . . . . . . . 7 ILE H 1 . . 15652 2 >> 83 1 . . . . 8.589 . . . . . . . . . . 9 ILE H 1 . . 15652 2 >> 83 2 . . . . 123.99 . . . . . . . . . . 9 ILE N 1 . . 15652 2 >> 83 3 . . . . 8.589 . . . . . . . . . . 9 ILE H 1 . . 15652 2 >> 84 1 . . . . 8.589 . . . . . . . . . . 76 GLN H 1 . . 15652 2 >> 84 2 . . . . 117.48 . . . . . . . . . . 76 GLN N 1 . . 15652 2 >> 84 3 . . . . 8.589 . . . . . . . . . . 76 GLN H 1 . . 15652 2 >> 85 1 . . . . 8.589 . . . . . . . . . . 76 GLN H 1 . . 15652 2 >> 85 2 . . . . 111.45 . . . . . . . . . . 75 THR N 1 . . 15652 2 >> 85 3 . . . . 7.533 . . . . . . . . . . 75 THR H 1 . . 15652 2 >> 86 1 . . . . 8.647 . . . . . . . . . . 63 VAL H 1 . . 15652 2 >> 86 2 . . . . 129.79 . . . . . . . . . . 64 ARG N 1 . . 15652 2 >> 86 3 . . . . 9.522 . . . . . . . . . . 64 ARG H 1 . . 15652 2 >> 87 1 . . . . 8.647 . . . . . . . . . . 63 VAL H 1 . . 15652 2 >> 87 2 . . . . 110.25 . . . . . . . . . . 62 GLY N 1 . . 15652 2 >> 87 3 . . . . 7.837 . . . . . . . . . . 62 GLY H 1 . . 15652 2 >> 88 1 . . . . 8.72 . . . . . . . . . . 49 LEU H 1 . . 15652 2 >> 88 2 . . . . 123.589 . . . . . . . . . . 48 ALA N 1 . . 15652 2 >> 88 3 . . . . 8.311 . . . . . . . . . . 48 ALA H 1 . . 15652 2 >> 89 1 . . . . 8.722 . . . . . . . . . . 49 LEU H 1 . . 15652 2 >> 89 2 . . . . 119.834 . . . . . . . . . . 49 LEU N 1 . . 15652 2 >> 89 3 . . . . 8.725 . . . . . . . . . . 49 LEU H 1 . . 15652 2 >> 90 1 . . . . 8.723 . . . . . . . . . . 49 LEU H 1 . . 15652 2 >> 90 2 . . . . 115.577 . . . . . . . . . . 50 LYS N 1 . . 15652 2 >> 90 3 . . . . 7.42 . . . . . . . . . . 50 LYS H 1 . . 15652 2 >> 91 1 . . . . 8.773 . . . . . . . . . . 73 TYR H 1 . . 15652 2 >> 91 2 . . . . 108.24 . . . . . . . . . . 74 GLY N 1 . . 15652 2 >> 91 3 . . . . 8.532 . . . . . . . . . . 74 GLY H 1 . . 15652 2 >> 92 1 . . . . 8.775 . . . . . . . . . . 18 ALA H 1 . . 15652 2 >> 92 2 . . . . 118.673 . . . . . . . . . . 18 ALA N 1 . . 15652 2 >> 92 3 . . . . 8.777 . . . . . . . . . . 18 ALA H 1 . . 15652 2 >> 93 1 . . . . 8.853 . . . . . . . . . . 38 SER H 1 . . 15652 2 >> 93 2 . . . . 122.757 . . . . . . . . . . 38 SER N 1 . . 15652 2 >> 93 3 . . . . 8.853 . . . . . . . . . . 38 SER H 1 . . 15652 2 >> 94 1 . . . . 8.896 . . . . . . . . . . 69 ARG H 1 . . 15652 2 >> 94 2 . . . . 123.587 . . . . . . . . . . 69 ARG N 1 . . 15652 2 >> 94 3 . . . . 8.898 . . . . . . . . . . 69 ARG H 1 . . 15652 2 >> 95 1 . . . . 8.98 . . . . . . . . . . 82 ARG H 1 . . 15652 2 >> 95 2 . . . . 111.641 . . . . . . . . . . 83 THR N 1 . . 15652 2 >> 95 3 . . . . 8.423 . . . . . . . . . . 83 THR H 1 . . 15652 2 >> 96 1 . . . . 8.983 . . . . . . . . . . 82 ARG H 1 . . 15652 2 >> 96 2 . . . . 121.861 . . . . . . . . . . 82 ARG N 1 . . 15652 2 >> 96 3 . . . . 8.98 . . . . . . . . . . 82 ARG H 1 . . 15652 2 >> 97 1 . . . . 9.061 . . . . . . . . . . 66 PHE H 1 . . 15652 2 >> 97 2 . . . . 114.715 . . . . . . . . . . 66 PHE N 1 . . 15652 2 >> 97 3 . . . . 9.06 . . . . . . . . . . 66 PHE H 1 . . 15652 2 >> 98 1 . . . . 9.062 . . . . . . . . . . 66 PHE H 1 . . 15652 2 >> 98 2 . . . . 114.16 . . . . . . . . . . 65 ASN N 1 . . 15652 2 >> 98 3 . . . . 8.088 . . . . . . . . . . 65 ASN H 1 . . 15652 2 >> 99 1 . . . . 9.117 . . . . . . . . . . 14 PHE H 1 . . 15652 2 >> 99 2 . . . . 122.952 . . . . . . . . . . 13 GLU N 1 . . 15652 2 >> 99 3 . . . . 8.336 . . . . . . . . . . 13 GLU H 1 . . 15652 2 >> 100 1 . . . . 9.118 . . . . . . . . . . 14 PHE H 1 . . 15652 2 >> 100 2 . . . . 123.15 . . . . . . . . . . 14 PHE N 1 . . 15652 2 >> 100 3 . . . . 9.118 . . . . . . . . . . 14 PHE H 1 . . 15652 2 >> 101 1 . . . . 9.304 . . . . . . . . . . 17 LYS H 1 . . 15652 2 >> 101 2 . . . . 125.23 . . . . . . . . . . 17 LYS N 1 . . 15652 2 >> 101 3 . . . . 9.304 . . . . . . . . . . 17 LYS H 1 . . 15652 2 >> 102 1 . . . . 9.322 . . . . . . . . . . 67 GLU H 1 . . 15652 2 >> 102 2 . . . . 122.087 . . . . . . . . . . 67 GLU N 1 . . 15652 2 >> 102 3 . . . . 9.325 . . . . . . . . . . 67 GLU H 1 . . 15652 2 >> 103 1 . . . . 9.363 . . . . . . . . . . 42 GLY H 1 . . 15652 2 >> 103 2 . . . . 123.572 . . . . . . . . . . 43 ALA N 1 . . 15652 2 >> 103 3 . . . . 7.947 . . . . . . . . . . 43 ALA H 1 . . 15652 2 >> 104 1 . . . . 9.395 . . . . . . . . . . 15 ALA H 1 . . 15652 2 >> 104 2 . . . . 126.1 . . . . . . . . . . 15 ALA N 1 . . 15652 2 >> 104 3 . . . . 9.395 . . . . . . . . . . 15 ALA H 1 . . 15652 2 >> 105 1 . . . . 9.395 . . . . . . . . . . 15 ALA H 1 . . 15652 2 >> 105 2 . . . . 110.23 . . . . . . . . . . 16 ARG N 1 . . 15652 2 >> 105 3 . . . . 7.759 . . . . . . . . . . 16 ARG H 1 . . 15652 2 >> 106 1 . . . . 9.522 . . . . . . . . . . 64 ARG H 1 . . 15652 2 >> 106 2 . . . . 129.79 . . . . . . . . . . 64 ARG N 1 . . 15652 2 >> 106 3 . . . . 9.522 . . . . . . . . . . 64 ARG H 1 . . 15652 2 >> 107 1 . . . . 9.522 . . . . . . . . . . 64 ARG H 1 . . 15652 2 >> 107 2 . . . . 114.16 . . . . . . . . . . 65 ASN N 1 . . 15652 2 >> 107 3 . . . . 8.088 . . . . . . . . . . 65 ASN H 1 . . 15652 2 >> 108 1 . . . . 9.533 . . . . . . . . . . 64 ARG H 1 . . 15652 2 >> 108 2 . . . . 122.859 . . . . . . . . . . 63 VAL N 1 . . 15652 2 >> 108 3 . . . . 8.648 . . . . . . . . . . 63 VAL H 1 . . 15652 2 >> 109 1 . . . . 9.582 . . . . . . . . . . 34 GLY H 1 . . 15652 2 >> 109 2 . . . . 122.084 . . . . . . . . . . 35 ASP N 1 . . 15652 2 >> 109 3 . . . . 8.254 . . . . . . . . . . 35 ASP H 1 . . 15652 2 >> 110 1 . . . . 10.002 . . . . . . . . . . 79 TRP H 1 . . 15652 2 >> 110 2 . . . . 121.003 . . . . . . . . . . 79 TRP N 1 . . 15652 2 >> 110 3 . . . . 10.003 . . . . . . . . . . 79 TRP H 1 . . 15652 2 >> >> stop_ >> >>save_ >> ; save_