data_19178 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Enteropathogenic Escherichia coli 0111:H- str. 11128 ORF EC0111_1119 similar to bacteriophage lambda ea8.5 ; _BMRB_accession_number 19178 _BMRB_flat_file_name bmr19178.str _Entry_type original _Submission_date 2013-04-18 _Accession_date 2013-04-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The structure of this gene product is a hybrid of a homeodomain fold and a helix-strand-strand zinc binding domain. Amino acids 1-15 are ununstructured. The loop of the helix-loop-helix motif from aa. 58-69 is unstructured. Amino acids 95-99 (to the native C-terminus) are unstructured.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Donaldson Logan W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 388 "13C chemical shifts" 300 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-09 update BMRB 'update entry citation' 2013-06-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19179 'MS1 (ORF PP_3909 from Pseudomonas putida KT2440 encoding a protein similar to bacteriophage lambda ea8.5)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Solution Structures of Two Prophage Homologues of the Bacteriophage Ea8.5 Protein Reveal a Newly Discovered Hybrid Homeodomain/Zinc-Finger Fold.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23672713 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kwan Jamie J. . 2 Smirnova Ekaterina . . 3 Khazai Shahin . . 4 Evanics Ferenc . . 5 Maxwell Karen L. . 6 Donaldson Logan W. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 52 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3612 _Page_last 3614 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MS1 $MS1 'Zinc Ions' $entity_ZN stop_ _System_molecular_weight 11165.3584 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MS1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MS1 _Molecular_mass 11165.3584 _Mol_thiol_state 'all free' _Details 'locus AP010960' ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MKRGVEMSIHDLCEDQEQWA MQTLMGSGVLARCRIHNDVI LDSGNDASSAYKLGTYLYQK DNSCNLFNTLTEARDAIKDA YESYCGIDDCPQCSKYIDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 ARG 4 4 GLY 5 5 VAL 6 6 GLU 7 7 MET 8 8 SER 9 9 ILE 10 10 HIS 11 11 ASP 12 12 LEU 13 13 CYS 14 14 GLU 15 15 ASP 16 16 GLN 17 17 GLU 18 18 GLN 19 19 TRP 20 20 ALA 21 21 MET 22 22 GLN 23 23 THR 24 24 LEU 25 25 MET 26 26 GLY 27 27 SER 28 28 GLY 29 29 VAL 30 30 LEU 31 31 ALA 32 32 ARG 33 33 CYS 34 34 ARG 35 35 ILE 36 36 HIS 37 37 ASN 38 38 ASP 39 39 VAL 40 40 ILE 41 41 LEU 42 42 ASP 43 43 SER 44 44 GLY 45 45 ASN 46 46 ASP 47 47 ALA 48 48 SER 49 49 SER 50 50 ALA 51 51 TYR 52 52 LYS 53 53 LEU 54 54 GLY 55 55 THR 56 56 TYR 57 57 LEU 58 58 TYR 59 59 GLN 60 60 LYS 61 61 ASP 62 62 ASN 63 63 SER 64 64 CYS 65 65 ASN 66 66 LEU 67 67 PHE 68 68 ASN 69 69 THR 70 70 LEU 71 71 THR 72 72 GLU 73 73 ALA 74 74 ARG 75 75 ASP 76 76 ALA 77 77 ILE 78 78 LYS 79 79 ASP 80 80 ALA 81 81 TYR 82 82 GLU 83 83 SER 84 84 TYR 85 85 CYS 86 86 GLY 87 87 ILE 88 88 ASP 89 89 ASP 90 90 CYS 91 91 PRO 92 92 GLN 93 93 CYS 94 94 SER 95 95 LYS 96 96 TYR 97 97 ILE 98 98 ASP 99 99 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M7A "Enteropathogenic Escherichia Coli 0111:h- Str. 11128 Orf Ec0111_1119 Similar To Bacteriophage Lambda Ea8.5" 100.00 101 100.00 100.00 3.36e-66 DBJ BAI35067 "hypothetical protein ECO111_1119 [Escherichia coli O111:H- str. 11128]" 100.00 99 100.00 100.00 3.98e-66 EMBL CDP75716 "Putative uncharacterized protein [Escherichia coli D6-117.29]" 93.94 93 100.00 100.00 3.92e-61 EMBL CTS34917 "ea8.5 [Escherichia coli]" 93.94 93 100.00 100.00 3.92e-61 EMBL CTS67218 "ea8.5 [Escherichia coli]" 93.94 93 98.92 98.92 4.18e-60 EMBL CTS95684 "ea8.5 [Escherichia coli]" 93.94 93 100.00 100.00 3.92e-61 EMBL CTT09472 "ea8.5 [Escherichia coli]" 93.94 93 100.00 100.00 3.92e-61 GB AIT33958 "hypothetical protein LI75_06555 [Escherichia coli FAP1]" 93.94 93 98.92 98.92 3.51e-60 GB AJO84414 "hypothetical protein SY51_13695 [Escherichia coli]" 93.94 93 100.00 100.00 3.92e-61 GB EIL04292 "hypothetical protein ECO9340_23719 [Escherichia coli O103:H25 str. CVM9340]" 93.94 93 100.00 100.00 3.92e-61 GB ELF56699 "hypothetical protein WE1_02893 [Escherichia coli KTE17]" 93.94 93 98.92 98.92 2.79e-60 GB EOV88146 "hypothetical protein A1WG_04379 [Escherichia sp. KTE96]" 93.94 93 100.00 100.00 3.92e-61 REF WP_000022061 "hypothetical protein [Escherichia coli]" 93.94 93 98.92 98.92 6.26e-60 REF WP_000022062 "MULTISPECIES: hypothetical protein [Escherichia]" 93.94 93 100.00 100.00 3.92e-61 REF WP_001579642 "hypothetical protein [Escherichia coli]" 93.94 93 98.92 98.92 2.79e-60 REF WP_024231740 "hypothetical protein [Escherichia coli]" 93.94 93 98.92 98.92 4.51e-60 REF WP_025653485 "hypothetical protein [Escherichia coli]" 93.94 93 98.92 98.92 3.51e-60 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Gene_mnemonic $MS1 'Escherichia coli' 562 Bacteria . Escherichia coli O111:H- 11128 EC0111_1119 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $MS1 'recombinant technology' 'Escherichia coli' Escherichia coli 'E. coli BL21' pGEX4T2 'codon optimized synthetic gene' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MS1 0.6 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'peak picking' 'restraint calculation' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Varian _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_cbcaconh_(H[N[co[{CA|ca[C]}]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'cbcaconh (H[N[co[{CA|ca[C]}]]])' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_hncaco_(H[N[ca[CO]]])_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'hncaco (H[N[ca[CO]]])' _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_2D_1H-13C_HSQC_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_CBHD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHD' _Sample_label $sample_1 save_ save_2D_CBHE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'all spectra acquired with this condition' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 7.800 . pH pressure 1.000 . atm temperature 289.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCACB' 'cbcaconh (H[N[co[{CA|ca[C]}]]])' '3D HNCO' 'hncaco (H[N[ca[CO]]])' '3D HBHA(CO)NH' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '2D CBHD' '2D CBHE' 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 MS1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 2.058 0.03 1 2 1 1 MET CE C 16.839 0.20 1 3 4 4 GLY H H 8.514 0.03 1 4 4 4 GLY N N 110.601 0.10 1 5 5 5 VAL H H 8.028 0.03 1 6 5 5 VAL HG1 H 0.926 0.03 2 7 5 5 VAL HG2 H 0.915 0.03 2 8 5 5 VAL CG1 C 21.114 0.20 2 9 5 5 VAL CG2 C 20.331 0.20 2 10 5 5 VAL N N 119.058 0.10 1 11 6 6 GLU H H 8.576 0.03 1 12 6 6 GLU N N 124.028 0.10 1 13 7 7 MET H H 8.354 0.03 1 14 7 7 MET N N 121.533 0.10 1 15 8 8 SER H H 8.475 0.03 1 16 8 8 SER N N 117.557 0.10 1 17 9 9 ILE H H 8.169 0.03 1 18 9 9 ILE HG2 H 0.815 0.03 1 19 9 9 ILE HD1 H 0.808 0.03 1 20 9 9 ILE CA C 61.957 0.20 1 21 9 9 ILE CB C 38.522 0.20 1 22 9 9 ILE CG1 C 27.221 0.20 1 23 9 9 ILE CG2 C 17.375 0.20 1 24 9 9 ILE CD1 C 13.129 0.20 1 25 9 9 ILE N N 121.943 0.10 1 26 10 10 HIS H H 8.570 0.03 1 27 10 10 HIS HA H 3.821 0.03 1 28 10 10 HIS HD2 H 6.968 0.03 1 29 10 10 HIS HE1 H 7.689 0.03 1 30 10 10 HIS C C 174.068 0.20 1 31 10 10 HIS CA C 56.332 0.20 1 32 10 10 HIS CB C 29.901 0.20 1 33 10 10 HIS CD2 C 119.994 0.20 1 34 10 10 HIS CE1 C 138.311 0.20 1 35 10 10 HIS N N 125.530 0.10 1 36 16 16 GLN HA H 4.330 0.03 1 37 17 17 GLU H H 8.422 0.03 1 38 17 17 GLU HA H 4.329 0.03 1 39 17 17 GLU HB2 H 2.187 0.03 2 40 17 17 GLU HB3 H 2.178 0.03 2 41 17 17 GLU HG2 H 2.322 0.03 2 42 17 17 GLU HG3 H 2.417 0.03 2 43 17 17 GLU N N 119.126 0.10 1 44 18 18 GLN H H 8.729 0.03 1 45 18 18 GLN HA H 4.081 0.03 1 46 18 18 GLN HB2 H 2.247 0.03 2 47 18 18 GLN HB3 H 2.233 0.03 2 48 18 18 GLN HG2 H 2.053 0.03 1 49 18 18 GLN HG3 H 2.053 0.03 1 50 18 18 GLN N N 120.450 0.10 1 51 19 19 TRP H H 8.561 0.03 1 52 19 19 TRP HA H 4.125 0.03 1 53 19 19 TRP HB2 H 3.351 0.03 2 54 19 19 TRP HB3 H 3.622 0.03 2 55 19 19 TRP HD1 H 7.441 0.03 1 56 19 19 TRP HE1 H 10.133 0.03 1 57 19 19 TRP HE3 H 7.541 0.03 1 58 19 19 TRP HZ2 H 7.589 0.03 1 59 19 19 TRP HZ3 H 6.932 0.03 1 60 19 19 TRP HH2 H 6.918 0.03 1 61 19 19 TRP C C 179.400 0.20 1 62 19 19 TRP CA C 62.361 0.20 1 63 19 19 TRP CB C 29.938 0.20 1 64 19 19 TRP CD1 C 128.105 0.20 1 65 19 19 TRP CE3 C 120.124 0.20 1 66 19 19 TRP CZ2 C 114.082 0.20 1 67 19 19 TRP CZ3 C 122.183 0.20 1 68 19 19 TRP CH2 C 123.991 0.20 1 69 19 19 TRP N N 121.902 0.10 1 70 19 19 TRP NE1 N 128.878 0.10 1 71 20 20 ALA H H 8.828 0.03 1 72 20 20 ALA HA H 3.815 0.03 1 73 20 20 ALA HB H 1.658 0.03 1 74 20 20 ALA C C 180.433 0.20 1 75 20 20 ALA CA C 55.619 0.20 1 76 20 20 ALA CB C 18.474 0.20 1 77 20 20 ALA N N 122.759 0.10 1 78 21 21 MET H H 8.702 0.03 1 79 21 21 MET HA H 4.479 0.03 1 80 21 21 MET HB2 H 2.032 0.03 1 81 21 21 MET HG3 H 2.266 0.03 1 82 21 21 MET HE H 1.700 0.03 1 83 21 21 MET C C 178.744 0.20 1 84 21 21 MET CA C 56.778 0.20 1 85 21 21 MET CB C 29.956 0.20 1 86 21 21 MET CE C 15.913 0.20 1 87 21 21 MET N N 117.474 0.10 1 88 22 22 GLN H H 8.531 0.03 1 89 22 22 GLN HA H 4.025 0.03 1 90 22 22 GLN HB2 H 2.033 0.03 2 91 22 22 GLN HB3 H 2.170 0.03 2 92 22 22 GLN HG2 H 2.464 0.03 2 93 22 22 GLN HG3 H 2.396 0.03 2 94 22 22 GLN HE21 H 7.454 0.03 1 95 22 22 GLN HE22 H 6.930 0.03 1 96 22 22 GLN C C 180.104 0.20 1 97 22 22 GLN CA C 58.872 0.20 1 98 22 22 GLN CB C 27.880 0.20 1 99 22 22 GLN CG C 34.163 0.20 1 100 22 22 GLN N N 119.738 0.10 1 101 22 22 GLN NE2 N 111.834 0.10 1 102 23 23 THR H H 7.752 0.03 1 103 23 23 THR HA H 3.715 0.03 1 104 23 23 THR HB H 3.858 0.03 1 105 23 23 THR HG2 H 0.636 0.03 1 106 23 23 THR C C 177.477 0.20 1 107 23 23 THR CA C 66.380 0.20 1 108 23 23 THR CB C 67.579 0.20 1 109 23 23 THR CG2 C 22.043 0.20 1 110 23 23 THR N N 117.049 0.10 1 111 24 24 LEU H H 7.886 0.03 1 112 24 24 LEU HA H 3.731 0.03 1 113 24 24 LEU HB3 H 1.547 0.03 1 114 24 24 LEU HD1 H 0.467 0.03 2 115 24 24 LEU HD2 H 0.513 0.03 2 116 24 24 LEU C C 178.544 0.20 1 117 24 24 LEU CA C 58.882 0.20 1 118 24 24 LEU CB C 41.550 0.20 1 119 24 24 LEU CD1 C 25.518 0.20 2 120 24 24 LEU CD2 C 22.728 0.20 2 121 24 24 LEU N N 125.735 0.10 1 122 25 25 MET H H 8.619 0.03 1 123 25 25 MET HA H 4.717 0.03 1 124 25 25 MET HB2 H 2.522 0.03 2 125 25 25 MET HB3 H 2.621 0.03 2 126 25 25 MET HG2 H 2.078 0.03 2 127 25 25 MET HG3 H 2.012 0.03 2 128 25 25 MET HE H 1.832 0.03 1 129 25 25 MET C C 181.465 0.20 1 130 25 25 MET CA C 55.604 0.20 1 131 25 25 MET CB C 32.071 0.20 1 132 25 25 MET CG C 33.049 0.20 1 133 25 25 MET CE C 18.321 0.20 1 134 25 25 MET N N 118.622 0.10 1 135 26 26 GLY H H 8.953 0.03 1 136 26 26 GLY HA2 H 3.759 0.03 2 137 26 26 GLY HA3 H 3.912 0.03 2 138 26 26 GLY C C 174.662 0.20 1 139 26 26 GLY CA C 46.788 0.20 1 140 26 26 GLY N N 110.755 0.10 1 141 27 27 SER H H 7.335 0.03 1 142 27 27 SER HA H 4.422 0.03 1 143 27 27 SER HB2 H 3.795 0.03 2 144 27 27 SER HB3 H 3.779 0.03 2 145 27 27 SER C C 175.612 0.20 1 146 27 27 SER CA C 58.309 0.20 1 147 27 27 SER CB C 64.423 0.20 1 148 27 27 SER N N 109.977 0.10 1 149 28 28 GLY H H 7.536 0.03 1 150 28 28 GLY HA2 H 3.839 0.03 2 151 28 28 GLY HA3 H 4.114 0.03 2 152 28 28 GLY C C 174.029 0.20 1 153 28 28 GLY CA C 45.371 0.20 1 154 28 28 GLY N N 110.105 0.10 1 155 29 29 VAL H H 7.738 0.03 1 156 29 29 VAL HA H 4.720 0.03 1 157 29 29 VAL HB H 1.909 0.03 1 158 29 29 VAL HG1 H 0.871 0.03 2 159 29 29 VAL HG2 H 0.852 0.03 2 160 29 29 VAL C C 177.149 0.20 1 161 29 29 VAL CA C 66.474 0.20 1 162 29 29 VAL CB C 32.694 0.20 1 163 29 29 VAL CG1 C 24.841 0.20 2 164 29 29 VAL CG2 C 21.971 0.20 2 165 29 29 VAL N N 121.444 0.10 1 166 30 30 LEU H H 7.090 0.03 1 167 30 30 LEU HA H 5.349 0.03 1 168 30 30 LEU HB2 H 1.270 0.03 2 169 30 30 LEU HB3 H 1.297 0.03 2 170 30 30 LEU HD1 H 1.045 0.03 2 171 30 30 LEU HD2 H 0.994 0.03 2 172 30 30 LEU C C 174.427 0.20 1 173 30 30 LEU CA C 52.231 0.20 1 174 30 30 LEU CB C 43.525 0.20 1 175 30 30 LEU CD1 C 22.250 0.20 2 176 30 30 LEU CD2 C 25.458 0.20 2 177 30 30 LEU N N 115.594 0.10 1 178 31 31 ALA H H 8.981 0.03 1 179 31 31 ALA HA H 4.539 0.03 1 180 31 31 ALA HB H 1.275 0.03 1 181 31 31 ALA C C 175.130 0.20 1 182 31 31 ALA CA C 50.963 0.20 1 183 31 31 ALA CB C 22.314 0.20 1 184 31 31 ALA N N 122.020 0.10 1 185 32 32 ARG H H 8.223 0.03 1 186 32 32 ARG HA H 5.342 0.03 1 187 32 32 ARG C C 178.051 0.20 1 188 32 32 ARG CA C 54.543 0.20 1 189 32 32 ARG CB C 31.485 0.20 1 190 32 32 ARG CG C 28.852 0.20 1 191 32 32 ARG CD C 42.584 0.20 1 192 32 32 ARG N N 118.606 0.10 1 193 33 33 CYS H H 8.314 0.03 1 194 33 33 CYS HA H 4.117 0.03 1 195 33 33 CYS HB3 H 2.771 0.03 1 196 33 33 CYS C C 175.978 0.20 1 197 33 33 CYS CA C 60.620 0.20 1 198 33 33 CYS CB C 27.213 0.20 1 199 33 33 CYS N N 125.750 0.10 1 200 34 34 ARG H H 8.578 0.03 1 201 34 34 ARG HA H 3.926 0.03 1 202 34 34 ARG HB2 H 1.820 0.03 2 203 34 34 ARG HB3 H 1.838 0.03 2 204 34 34 ARG HG2 H 1.681 0.03 2 205 34 34 ARG HG3 H 1.669 0.03 2 206 34 34 ARG HD2 H 3.179 0.03 2 207 34 34 ARG HD3 H 3.205 0.03 2 208 34 34 ARG C C 176.565 0.20 1 209 34 34 ARG CA C 58.719 0.20 1 210 34 34 ARG CB C 30.159 0.20 1 211 34 34 ARG CG C 27.441 0.20 1 212 34 34 ARG CD C 43.243 0.20 1 213 34 34 ARG N N 128.053 0.10 1 214 35 35 ILE H H 8.932 0.03 1 215 35 35 ILE HA H 3.843 0.03 1 216 35 35 ILE HB H 1.229 0.03 1 217 35 35 ILE HG2 H 0.175 0.03 1 218 35 35 ILE HD1 H 0.721 0.03 1 219 35 35 ILE C C 176.028 0.20 1 220 35 35 ILE CA C 62.035 0.20 1 221 35 35 ILE CB C 39.125 0.20 1 222 35 35 ILE CG1 C 27.901 0.20 1 223 35 35 ILE CG2 C 16.424 0.20 1 224 35 35 ILE CD1 C 11.756 0.20 1 225 35 35 ILE N N 122.502 0.10 1 226 36 36 HIS H H 8.078 0.03 1 227 36 36 HIS HA H 4.569 0.03 1 228 36 36 HIS HB2 H 3.127 0.03 2 229 36 36 HIS HB3 H 2.969 0.03 2 230 36 36 HIS HD2 H 7.176 0.03 1 231 36 36 HIS HE1 H 7.689 0.03 1 232 36 36 HIS CB C 31.187 0.20 1 233 36 36 HIS CD2 C 119.096 0.20 1 234 36 36 HIS CE1 C 138.820 0.20 1 235 36 36 HIS N N 121.974 0.10 1 236 37 37 ASN H H 8.386 0.03 1 237 37 37 ASN HA H 4.399 0.03 1 238 37 37 ASN HB2 H 2.681 0.03 2 239 37 37 ASN HB3 H 2.774 0.03 2 240 37 37 ASN HD21 H 6.851 0.03 1 241 37 37 ASN HD22 H 7.802 0.03 1 242 37 37 ASN C C 173.906 0.20 1 243 37 37 ASN CA C 56.407 0.20 1 244 37 37 ASN CB C 39.331 0.20 1 245 37 37 ASN N N 119.433 0.10 1 246 37 37 ASN ND2 N 113.008 0.10 1 247 38 38 ASP H H 8.880 0.03 1 248 38 38 ASP HA H 4.385 0.03 1 249 38 38 ASP HB2 H 2.692 0.03 2 250 38 38 ASP HB3 H 2.705 0.03 2 251 38 38 ASP C C 175.841 0.20 1 252 38 38 ASP CA C 53.983 0.20 1 253 38 38 ASP CB C 40.263 0.20 1 254 38 38 ASP N N 112.673 0.10 1 255 39 39 VAL H H 8.253 0.03 1 256 39 39 VAL HA H 3.944 0.03 1 257 39 39 VAL HB H 2.471 0.03 1 258 39 39 VAL HG1 H 1.023 0.03 2 259 39 39 VAL HG2 H 1.207 0.03 2 260 39 39 VAL C C 173.731 0.20 1 261 39 39 VAL CA C 63.514 0.20 1 262 39 39 VAL CB C 32.408 0.20 1 263 39 39 VAL CG1 C 21.548 0.20 2 264 39 39 VAL CG2 C 20.854 0.20 2 265 39 39 VAL N N 124.385 0.10 1 266 40 40 ILE H H 7.836 0.03 1 267 40 40 ILE HA H 4.222 0.03 1 268 40 40 ILE HB H 1.494 0.03 1 269 40 40 ILE HG12 H 0.743 0.03 2 270 40 40 ILE HG13 H 1.326 0.03 2 271 40 40 ILE HG2 H 0.301 0.03 1 272 40 40 ILE HD1 H 0.553 0.03 1 273 40 40 ILE C C 174.090 0.20 1 274 40 40 ILE CA C 60.635 0.20 1 275 40 40 ILE CB C 38.281 0.20 1 276 40 40 ILE CG1 C 28.157 0.20 1 277 40 40 ILE CG2 C 18.765 0.20 1 278 40 40 ILE CD1 C 12.352 0.20 1 279 40 40 ILE N N 128.130 0.10 1 280 41 41 LEU H H 8.836 0.03 1 281 41 41 LEU HA H 4.884 0.03 1 282 41 41 LEU HB2 H 1.060 0.03 2 283 41 41 LEU HB3 H 1.457 0.03 2 284 41 41 LEU HD1 H 0.764 0.03 2 285 41 41 LEU HD2 H 0.593 0.03 2 286 41 41 LEU C C 175.989 0.20 1 287 41 41 LEU CA C 52.654 0.20 1 288 41 41 LEU CB C 45.122 0.20 1 289 41 41 LEU CD1 C 25.485 0.20 2 290 41 41 LEU CD2 C 23.607 0.20 2 291 41 41 LEU N N 124.924 0.10 1 292 42 42 ASP H H 8.725 0.03 1 293 42 42 ASP HA H 4.858 0.03 1 294 42 42 ASP HB2 H 2.867 0.03 2 295 42 42 ASP HB3 H 2.665 0.03 2 296 42 42 ASP C C 176.128 0.20 1 297 42 42 ASP CA C 53.328 0.20 1 298 42 42 ASP CB C 41.408 0.20 1 299 42 42 ASP N N 119.247 0.10 1 300 43 43 SER H H 8.462 0.03 1 301 43 43 SER HA H 4.178 0.03 1 302 43 43 SER HB2 H 3.725 0.03 2 303 43 43 SER HB3 H 3.933 0.03 2 304 43 43 SER C C 176.291 0.20 1 305 43 43 SER CA C 60.431 0.20 1 306 43 43 SER CB C 64.943 0.20 1 307 43 43 SER N N 123.344 0.10 1 308 44 44 GLY H H 9.230 0.03 1 309 44 44 GLY HA2 H 3.675 0.03 2 310 44 44 GLY HA3 H 4.275 0.03 2 311 44 44 GLY C C 174.525 0.20 1 312 44 44 GLY CA C 45.368 0.20 1 313 44 44 GLY N N 112.184 0.10 1 314 45 45 ASN H H 8.486 0.03 1 315 45 45 ASN HA H 4.681 0.03 1 316 45 45 ASN HB2 H 2.206 0.03 2 317 45 45 ASN HB3 H 2.545 0.03 2 318 45 45 ASN HD21 H 6.816 0.03 1 319 45 45 ASN HD22 H 7.677 0.03 1 320 45 45 ASN C C 174.866 0.20 1 321 45 45 ASN CA C 52.807 0.20 1 322 45 45 ASN CB C 39.241 0.20 1 323 45 45 ASN N N 119.774 0.10 1 324 45 45 ASN ND2 N 112.642 0.10 1 325 46 46 ASP H H 8.387 0.03 1 326 46 46 ASP HA H 4.367 0.03 1 327 46 46 ASP HB2 H 2.705 0.03 2 328 46 46 ASP HB3 H 2.724 0.03 2 329 46 46 ASP C C 177.272 0.20 1 330 46 46 ASP CA C 54.869 0.20 1 331 46 46 ASP CB C 42.461 0.20 1 332 46 46 ASP N N 120.223 0.10 1 333 47 47 ALA H H 8.747 0.03 1 334 47 47 ALA HA H 3.741 0.03 1 335 47 47 ALA HB H 0.530 0.03 1 336 47 47 ALA C C 177.980 0.20 1 337 47 47 ALA CA C 53.866 0.20 1 338 47 47 ALA CB C 16.554 0.20 1 339 47 47 ALA N N 126.587 0.10 1 340 48 48 SER H H 8.973 0.03 1 341 48 48 SER HA H 4.203 0.03 1 342 48 48 SER HB3 H 3.948 0.03 1 343 48 48 SER CA C 61.994 0.20 1 344 48 48 SER N N 115.463 0.10 1 345 49 49 SER C C 176.587 0.20 1 346 49 49 SER CA C 62.279 0.20 1 347 50 50 ALA H H 7.620 0.03 1 348 50 50 ALA HA H 4.076 0.03 1 349 50 50 ALA HB H 1.176 0.03 1 350 50 50 ALA C C 179.125 0.20 1 351 50 50 ALA CA C 54.822 0.20 1 352 50 50 ALA CB C 18.834 0.20 1 353 50 50 ALA N N 125.775 0.10 1 354 51 51 TYR H H 7.397 0.03 1 355 51 51 TYR HA H 4.275 0.03 1 356 51 51 TYR HB2 H 2.954 0.03 2 357 51 51 TYR HB3 H 3.099 0.03 2 358 51 51 TYR HD1 H 6.878 0.03 3 359 51 51 TYR HD2 H 6.878 0.03 3 360 51 51 TYR HE1 H 6.717 0.03 3 361 51 51 TYR HE2 H 6.717 0.03 3 362 51 51 TYR C C 179.622 0.20 1 363 51 51 TYR CA C 60.966 0.20 1 364 51 51 TYR CB C 36.803 0.20 1 365 51 51 TYR CD1 C 131.745 0.20 3 366 51 51 TYR CD2 C 131.745 0.20 3 367 51 51 TYR CE1 C 117.835 0.20 3 368 51 51 TYR CE2 C 117.835 0.20 3 369 51 51 TYR N N 117.562 0.10 1 370 52 52 LYS H H 8.332 0.03 1 371 52 52 LYS HA H 4.103 0.03 1 372 52 52 LYS HB3 H 1.898 0.03 1 373 52 52 LYS C C 179.041 0.20 1 374 52 52 LYS CA C 59.827 0.20 1 375 52 52 LYS N N 121.441 0.10 1 376 53 53 LEU H H 7.671 0.03 1 377 53 53 LEU HA H 4.376 0.03 1 378 53 53 LEU HB2 H 1.830 0.03 2 379 53 53 LEU HB3 H 1.619 0.03 2 380 53 53 LEU HD1 H 0.946 0.03 2 381 53 53 LEU HD2 H 0.970 0.03 2 382 53 53 LEU C C 178.373 0.20 1 383 53 53 LEU CA C 57.863 0.20 1 384 53 53 LEU CB C 41.288 0.20 1 385 53 53 LEU CD1 C 23.568 0.20 2 386 53 53 LEU CD2 C 25.823 0.20 2 387 53 53 LEU N N 122.286 0.10 1 388 54 54 GLY H H 9.020 0.03 1 389 54 54 GLY HA2 H 3.685 0.03 2 390 54 54 GLY HA3 H 3.806 0.03 2 391 54 54 GLY C C 174.865 0.20 1 392 54 54 GLY CA C 47.971 0.20 1 393 55 55 THR H H 8.123 0.03 1 394 55 55 THR HA H 4.445 0.03 1 395 55 55 THR HB H 4.025 0.03 1 396 55 55 THR HG2 H 1.335 0.03 1 397 55 55 THR C C 175.188 0.20 1 398 55 55 THR CA C 67.593 0.20 1 399 55 55 THR CG2 C 20.525 0.20 1 400 55 55 THR N N 117.961 0.10 1 401 56 56 TYR H H 7.697 0.03 1 402 56 56 TYR HA H 4.346 0.03 1 403 56 56 TYR HB2 H 3.230 0.03 2 404 56 56 TYR HB3 H 3.358 0.03 2 405 56 56 TYR HD1 H 7.127 0.03 3 406 56 56 TYR HD2 H 7.127 0.03 3 407 56 56 TYR HE1 H 6.872 0.03 3 408 56 56 TYR HE2 H 6.872 0.03 3 409 56 56 TYR C C 177.909 0.20 1 410 56 56 TYR CA C 61.147 0.20 1 411 56 56 TYR CB C 37.981 0.20 1 412 56 56 TYR CE1 C 117.824 0.20 3 413 56 56 TYR CE2 C 117.824 0.20 3 414 56 56 TYR N N 122.294 0.10 1 415 57 57 LEU H H 8.909 0.03 1 416 57 57 LEU HA H 3.914 0.03 1 417 57 57 LEU HB2 H 2.276 0.03 2 418 57 57 LEU HB3 H 1.923 0.03 2 419 57 57 LEU HD1 H 0.767 0.03 2 420 57 57 LEU HD2 H 1.012 0.03 2 421 57 57 LEU C C 180.087 0.20 1 422 57 57 LEU CA C 57.780 0.20 1 423 57 57 LEU CB C 42.026 0.20 1 424 57 57 LEU CD1 C 25.974 0.20 2 425 57 57 LEU CD2 C 22.173 0.20 2 426 57 57 LEU N N 118.703 0.10 1 427 58 58 TYR H H 8.971 0.03 1 428 58 58 TYR HA H 4.209 0.03 1 429 58 58 TYR HB2 H 3.132 0.03 2 430 58 58 TYR HB3 H 3.168 0.03 2 431 58 58 TYR HD1 H 6.922 0.03 3 432 58 58 TYR HD2 H 6.922 0.03 3 433 58 58 TYR HE1 H 6.755 0.03 3 434 58 58 TYR HE2 H 6.755 0.03 3 435 58 58 TYR C C 177.511 0.20 1 436 58 58 TYR CA C 61.641 0.20 1 437 58 58 TYR CD1 C 132.313 0.20 3 438 58 58 TYR CD2 C 132.313 0.20 3 439 58 58 TYR CE1 C 117.813 0.20 3 440 58 58 TYR CE2 C 117.813 0.20 3 441 58 58 TYR N N 120.667 0.10 1 442 59 59 GLN H H 8.378 0.03 1 443 59 59 GLN HA H 4.668 0.03 1 444 59 59 GLN HG2 H 3.202 0.03 1 445 59 59 GLN HG3 H 3.202 0.03 1 446 59 59 GLN C C 179.270 0.20 1 447 59 59 GLN N N 119.344 0.10 1 448 66 66 LEU HD1 H 1.125 0.03 2 449 66 66 LEU HD2 H 0.712 0.03 2 450 66 66 LEU CD1 C 26.477 0.20 2 451 66 66 LEU CD2 C 24.715 0.20 2 452 67 67 PHE HA H 4.852 0.03 1 453 67 67 PHE HD1 H 7.225 0.03 3 454 67 67 PHE HD2 H 7.225 0.03 3 455 67 67 PHE HE1 H 6.821 0.03 3 456 67 67 PHE HE2 H 6.821 0.03 3 457 67 67 PHE C C 175.889 0.20 1 458 67 67 PHE CA C 55.576 0.20 1 459 67 67 PHE CB C 42.444 0.20 1 460 67 67 PHE CD1 C 133.675 0.20 3 461 67 67 PHE CD2 C 133.675 0.20 3 462 67 67 PHE CE1 C 132.007 0.20 3 463 67 67 PHE CE2 C 132.007 0.20 3 464 68 68 ASN H H 9.560 0.03 1 465 68 68 ASN HB2 H 3.208 0.03 2 466 68 68 ASN HB3 H 2.959 0.03 2 467 68 68 ASN HD21 H 7.030 0.03 1 468 68 68 ASN HD22 H 8.220 0.03 1 469 68 68 ASN C C 175.338 0.20 1 470 68 68 ASN CA C 55.092 0.20 1 471 68 68 ASN CB C 40.006 0.20 1 472 68 68 ASN N N 120.775 0.10 1 473 68 68 ASN ND2 N 116.003 0.10 1 474 69 69 THR H H 7.237 0.03 1 475 69 69 THR HA H 4.732 0.03 1 476 69 69 THR HB H 4.522 0.03 1 477 69 69 THR HG2 H 1.176 0.03 1 478 69 69 THR C C 173.530 0.20 1 479 69 69 THR CA C 58.877 0.20 1 480 69 69 THR CB C 73.620 0.20 1 481 69 69 THR CG2 C 21.921 0.20 1 482 69 69 THR N N 127.914 0.10 1 483 70 70 LEU H H 8.614 0.03 1 484 70 70 LEU HA H 3.005 0.03 1 485 70 70 LEU HB2 H 1.620 0.03 2 486 70 70 LEU HB3 H 1.412 0.03 2 487 70 70 LEU HD1 H 0.876 0.03 2 488 70 70 LEU HD2 H 0.930 0.03 2 489 70 70 LEU C C 178.252 0.20 1 490 70 70 LEU CA C 56.721 0.20 1 491 70 70 LEU CB C 41.199 0.20 1 492 70 70 LEU CD1 C 23.658 0.20 2 493 70 70 LEU CD2 C 24.974 0.20 2 494 70 70 LEU N N 122.013 0.10 1 495 71 71 THR H H 7.694 0.03 1 496 71 71 THR HA H 3.620 0.03 1 497 71 71 THR HB H 3.834 0.03 1 498 71 71 THR HG2 H 1.150 0.03 1 499 71 71 THR C C 175.400 0.20 1 500 71 71 THR CA C 66.405 0.20 1 501 71 71 THR CB C 68.517 0.20 1 502 71 71 THR CG2 C 21.714 0.20 1 503 71 71 THR N N 114.041 0.10 1 504 72 72 GLU H H 7.514 0.03 1 505 72 72 GLU HA H 3.997 0.03 1 506 72 72 GLU HB2 H 2.231 0.03 2 507 72 72 GLU HB3 H 2.204 0.03 2 508 72 72 GLU HG2 H 2.395 0.03 2 509 72 72 GLU HG3 H 2.397 0.03 2 510 72 72 GLU C C 178.982 0.20 1 511 72 72 GLU CA C 59.250 0.20 1 512 72 72 GLU CB C 30.907 0.20 1 513 72 72 GLU CG C 37.152 0.20 1 514 72 72 GLU N N 120.141 0.10 1 515 73 73 ALA H H 6.788 0.03 1 516 73 73 ALA HA H 2.167 0.03 1 517 73 73 ALA HB H 0.639 0.03 1 518 73 73 ALA C C 178.959 0.20 1 519 73 73 ALA CA C 54.323 0.20 1 520 73 73 ALA CB C 17.561 0.20 1 521 73 73 ALA N N 123.400 0.10 1 522 74 74 ARG H H 8.145 0.03 1 523 74 74 ARG HA H 3.887 0.03 1 524 74 74 ARG HB2 H 1.774 0.03 2 525 74 74 ARG HB3 H 1.746 0.03 2 526 74 74 ARG C C 179.230 0.20 1 527 74 74 ARG CA C 60.442 0.20 1 528 74 74 ARG CB C 29.878 0.20 1 529 74 74 ARG CG C 28.801 0.20 1 530 74 74 ARG CD C 43.591 0.20 1 531 74 74 ARG N N 116.272 0.10 1 532 75 75 ASP H H 8.594 0.03 1 533 75 75 ASP HA H 4.446 0.03 1 534 75 75 ASP HB2 H 2.680 0.03 2 535 75 75 ASP HB3 H 2.748 0.03 2 536 75 75 ASP C C 178.040 0.20 1 537 75 75 ASP CA C 57.166 0.20 1 538 75 75 ASP CB C 39.687 0.20 1 539 75 75 ASP N N 120.487 0.10 1 540 76 76 ALA H H 7.668 0.03 1 541 76 76 ALA HA H 4.345 0.03 1 542 76 76 ALA HB H 1.768 0.03 1 543 76 76 ALA C C 181.221 0.20 1 544 76 76 ALA CA C 55.245 0.20 1 545 76 76 ALA CB C 18.316 0.20 1 546 76 76 ALA N N 122.773 0.10 1 547 77 77 ILE H H 7.724 0.03 1 548 77 77 ILE HA H 3.632 0.03 1 549 77 77 ILE HB H 2.216 0.03 1 550 77 77 ILE HG2 H 0.511 0.03 1 551 77 77 ILE HD1 H 1.016 0.03 1 552 77 77 ILE C C 176.567 0.20 1 553 77 77 ILE CA C 66.365 0.20 1 554 77 77 ILE CB C 37.947 0.20 1 555 77 77 ILE CG1 C 29.344 0.20 1 556 77 77 ILE CG2 C 17.533 0.20 1 557 77 77 ILE CD1 C 15.363 0.20 1 558 77 77 ILE N N 120.254 0.10 1 559 78 78 LYS H H 8.465 0.03 1 560 78 78 LYS HA H 4.265 0.03 1 561 78 78 LYS C C 178.382 0.20 1 562 78 78 LYS CA C 60.442 0.20 1 563 78 78 LYS CB C 33.021 0.20 1 564 78 78 LYS N N 122.773 0.10 1 565 79 79 ASP H H 8.541 0.03 1 566 79 79 ASP HA H 4.353 0.03 1 567 79 79 ASP HB2 H 2.679 0.03 2 568 79 79 ASP HB3 H 2.744 0.03 2 569 79 79 ASP C C 179.289 0.20 1 570 79 79 ASP CA C 57.245 0.20 1 571 79 79 ASP N N 118.165 0.10 1 572 80 80 ALA H H 7.727 0.03 1 573 80 80 ALA HA H 4.340 0.03 1 574 80 80 ALA HB H 1.564 0.03 1 575 80 80 ALA C C 179.265 0.20 1 576 80 80 ALA CA C 54.979 0.20 1 577 80 80 ALA CB C 18.254 0.20 1 578 80 80 ALA N N 122.362 0.10 1 579 81 81 TYR H H 9.037 0.03 1 580 81 81 TYR HA H 4.115 0.03 1 581 81 81 TYR HB2 H 3.193 0.03 2 582 81 81 TYR HB3 H 3.176 0.03 2 583 81 81 TYR HD1 H 6.944 0.03 3 584 81 81 TYR HD2 H 6.944 0.03 3 585 81 81 TYR HE1 H 6.792 0.03 3 586 81 81 TYR HE2 H 6.792 0.03 3 587 81 81 TYR C C 178.146 0.20 1 588 81 81 TYR CA C 61.635 0.20 1 589 81 81 TYR CB C 38.115 0.20 1 590 81 81 TYR N N 118.882 0.10 1 591 82 82 GLU H H 8.854 0.03 1 592 82 82 GLU HA H 3.816 0.03 1 593 82 82 GLU HB2 H 2.020 0.03 2 594 82 82 GLU HB3 H 2.149 0.03 2 595 82 82 GLU HG2 H 2.335 0.03 2 596 82 82 GLU HG3 H 2.327 0.03 2 597 82 82 GLU C C 178.664 0.20 1 598 82 82 GLU CA C 59.304 0.20 1 599 82 82 GLU CB C 28.848 0.20 1 600 82 82 GLU CG C 37.714 0.20 1 601 82 82 GLU N N 116.630 0.10 1 602 83 83 SER H H 7.573 0.03 1 603 83 83 SER HA H 4.164 0.03 1 604 83 83 SER HB2 H 3.367 0.03 2 605 83 83 SER HB3 H 3.350 0.03 2 606 83 83 SER C C 174.387 0.20 1 607 83 83 SER CA C 61.038 0.20 1 608 83 83 SER CB C 63.152 0.20 1 609 83 83 SER N N 114.004 0.10 1 610 84 84 TYR H H 7.319 0.03 1 611 84 84 TYR HA H 4.595 0.03 1 612 84 84 TYR HB2 H 3.138 0.03 2 613 84 84 TYR HB3 H 3.154 0.03 2 614 84 84 TYR HD1 H 7.215 0.03 3 615 84 84 TYR HD2 H 7.215 0.03 3 616 84 84 TYR HE1 H 6.816 0.03 3 617 84 84 TYR HE2 H 6.816 0.03 3 618 84 84 TYR C C 174.434 0.20 1 619 84 84 TYR CA C 58.871 0.20 1 620 84 84 TYR CB C 41.746 0.20 1 621 84 84 TYR CD1 C 133.624 0.20 3 622 84 84 TYR CD2 C 133.624 0.20 3 623 84 84 TYR CE1 C 117.512 0.20 3 624 84 84 TYR CE2 C 117.512 0.20 3 625 84 84 TYR N N 117.323 0.10 1 626 85 85 CYS H H 7.670 0.03 1 627 85 85 CYS HA H 3.940 0.03 1 628 85 85 CYS HB2 H 2.230 0.03 2 629 85 85 CYS HB3 H 2.888 0.03 2 630 85 85 CYS C C 176.178 0.20 1 631 85 85 CYS CA C 58.817 0.20 1 632 85 85 CYS CB C 26.042 0.20 1 633 85 85 CYS N N 118.762 0.10 1 634 86 86 GLY H H 10.799 0.03 1 635 86 86 GLY HA2 H 4.094 0.03 2 636 86 86 GLY HA3 H 3.738 0.03 2 637 86 86 GLY C C 174.587 0.20 1 638 86 86 GLY CA C 45.214 0.20 1 639 86 86 GLY N N 113.730 0.10 1 640 87 87 ILE H H 8.023 0.03 1 641 87 87 ILE HA H 4.291 0.03 1 642 87 87 ILE HB H 2.393 0.03 1 643 87 87 ILE HG12 H 1.028 0.03 2 644 87 87 ILE HG13 H 1.042 0.03 2 645 87 87 ILE HG2 H 1.067 0.03 1 646 87 87 ILE HD1 H 0.990 0.03 1 647 87 87 ILE C C 174.340 0.20 1 648 87 87 ILE CA C 60.968 0.20 1 649 87 87 ILE CB C 35.512 0.20 1 650 87 87 ILE CG1 C 26.751 0.20 1 651 87 87 ILE CG2 C 17.360 0.20 1 652 87 87 ILE CD1 C 12.846 0.20 1 653 87 87 ILE N N 122.743 0.10 1 654 88 88 ASP H H 8.127 0.03 1 655 88 88 ASP HA H 4.750 0.03 1 656 88 88 ASP HB2 H 2.598 0.03 2 657 88 88 ASP HB3 H 2.694 0.03 2 658 88 88 ASP C C 175.895 0.20 1 659 88 88 ASP CA C 54.319 0.20 1 660 88 88 ASP CB C 41.692 0.20 1 661 88 88 ASP N N 125.059 0.10 1 662 89 89 ASP H H 7.617 0.03 1 663 89 89 ASP HA H 4.822 0.03 1 664 89 89 ASP HB2 H 2.422 0.03 2 665 89 89 ASP HB3 H 2.513 0.03 2 666 89 89 ASP C C 174.069 0.20 1 667 89 89 ASP CA C 52.369 0.20 1 668 89 89 ASP CB C 43.625 0.20 1 669 89 89 ASP N N 117.971 0.10 1 670 90 90 CYS H H 8.936 0.03 1 671 90 90 CYS C C 175.636 0.20 1 672 90 90 CYS CA C 56.215 0.20 1 673 90 90 CYS N N 126.238 0.10 1 674 91 91 PRO HA H 4.460 0.03 1 675 91 91 PRO HB2 H 1.970 0.03 2 676 91 91 PRO HB3 H 1.968 0.03 2 677 91 91 PRO HG2 H 0.897 0.03 1 678 91 91 PRO HG3 H 0.897 0.03 1 679 91 91 PRO HD2 H 2.115 0.03 2 680 91 91 PRO HD3 H 2.106 0.03 2 681 91 91 PRO C C 178.629 0.20 1 682 91 91 PRO CA C 64.614 0.20 1 683 91 91 PRO CB C 32.208 0.20 1 684 91 91 PRO CG C 27.474 0.20 1 685 92 92 GLN H H 8.253 0.03 1 686 92 92 GLN HA H 4.060 0.03 1 687 92 92 GLN HB2 H 0.616 0.03 2 688 92 92 GLN HB3 H 1.015 0.03 2 689 92 92 GLN HG2 H 2.046 0.03 2 690 92 92 GLN HG3 H 2.041 0.03 2 691 92 92 GLN HE21 H 6.976 0.03 1 692 92 92 GLN HE22 H 7.239 0.03 1 693 92 92 GLN C C 178.181 0.20 1 694 92 92 GLN CA C 57.837 0.20 1 695 92 92 GLN CB C 28.252 0.20 1 696 92 92 GLN CG C 34.786 0.20 1 697 92 92 GLN N N 119.363 0.10 1 698 92 92 GLN NE2 N 112.584 0.10 1 699 93 93 CYS H H 8.581 0.03 1 700 93 93 CYS HA H 4.269 0.03 1 701 93 93 CYS HB2 H 3.057 0.03 2 702 93 93 CYS HB3 H 2.902 0.03 2 703 93 93 CYS C C 177.180 0.20 1 704 93 93 CYS CA C 64.366 0.20 1 705 93 93 CYS CB C 30.379 0.20 1 706 93 93 CYS N N 124.725 0.10 1 707 94 94 SER H H 7.753 0.03 1 708 94 94 SER HA H 4.277 0.03 1 709 94 94 SER HB2 H 3.835 0.03 2 710 94 94 SER HB3 H 3.838 0.03 2 711 94 94 SER C C 174.481 0.20 1 712 94 94 SER CA C 59.432 0.20 1 713 94 94 SER CB C 63.217 0.20 1 714 94 94 SER N N 113.467 0.10 1 715 95 95 LYS H H 7.520 0.03 1 716 95 95 LYS HA H 4.211 0.03 1 717 95 95 LYS HB2 H 1.701 0.03 2 718 95 95 LYS HB3 H 1.691 0.03 2 719 95 95 LYS HG2 H 1.580 0.03 1 720 95 95 LYS HG3 H 1.580 0.03 1 721 95 95 LYS HD2 H 1.285 0.03 2 722 95 95 LYS HD3 H 1.296 0.03 2 723 95 95 LYS HE2 H 2.936 0.03 1 724 95 95 LYS HE3 H 2.936 0.03 1 725 95 95 LYS C C 176.237 0.20 1 726 95 95 LYS CA C 56.622 0.20 1 727 95 95 LYS CB C 32.756 0.20 1 728 95 95 LYS CG C 24.378 0.20 1 729 95 95 LYS CD C 29.128 0.20 1 730 95 95 LYS CE C 42.120 0.20 1 731 95 95 LYS N N 121.369 0.10 1 732 96 96 TYR H H 8.005 0.03 1 733 96 96 TYR HA H 4.559 0.03 1 734 96 96 TYR HB2 H 2.959 0.03 2 735 96 96 TYR HB3 H 3.070 0.03 2 736 96 96 TYR HD1 H 7.133 0.03 3 737 96 96 TYR HD2 H 7.133 0.03 3 738 96 96 TYR HE1 H 6.827 0.03 3 739 96 96 TYR HE2 H 6.827 0.03 3 740 96 96 TYR C C 175.577 0.20 1 741 96 96 TYR CA C 58.039 0.20 1 742 96 96 TYR CB C 38.694 0.20 1 743 96 96 TYR CD1 C 133.052 0.20 3 744 96 96 TYR CD2 C 133.052 0.20 3 745 96 96 TYR CE1 C 118.035 0.20 3 746 96 96 TYR CE2 C 118.035 0.20 3 747 96 96 TYR N N 121.000 0.10 1 748 97 97 ILE H H 7.832 0.03 1 749 97 97 ILE HA H 4.120 0.03 1 750 97 97 ILE HB H 1.802 0.03 1 751 97 97 ILE HG12 H 1.414 0.03 2 752 97 97 ILE HG13 H 1.108 0.03 2 753 97 97 ILE HG2 H 0.876 0.03 1 754 97 97 ILE HD1 H 0.857 0.03 1 755 97 97 ILE C C 175.194 0.20 1 756 97 97 ILE CA C 60.929 0.20 1 757 97 97 ILE CB C 39.044 0.20 1 758 97 97 ILE CG1 C 27.212 0.20 1 759 97 97 ILE CG2 C 17.352 0.20 1 760 97 97 ILE CD1 C 13.004 0.20 1 761 97 97 ILE N N 123.003 0.10 1 762 98 98 ASP H H 8.245 0.03 1 763 98 98 ASP HA H 4.627 0.03 1 764 98 98 ASP HB2 H 2.529 0.03 2 765 98 98 ASP HB3 H 2.748 0.03 2 766 98 98 ASP C C 174.976 0.20 1 767 98 98 ASP CA C 54.184 0.20 1 768 98 98 ASP CB C 41.502 0.20 1 769 98 98 ASP N N 125.070 0.10 1 770 99 99 ASP H H 7.895 0.03 1 771 99 99 ASP CA C 56.018 0.20 1 772 99 99 ASP CB C 42.513 0.20 1 773 99 99 ASP N N 126.602 0.10 1 stop_ save_ save_peak_list _Saveframe_category spectral_peak_list _Details 'Default list' _Experiment_label '2D 1H-15N HSQC/HMQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 1H 2 N 15N stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_peak_list >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode peak_list >> _Spectral_peak_list.Entry_ID 19178 >> _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 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC/HMQC' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details 'Default list' >> _Spectral_peak_list.Text_data_format . >> _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 1H . 3662.12109375 . . . 19178 1 >> 2 N 15 15N . 1350.00000000 . . . 19178 1 >> >> stop_ >> >> loop_ >> _Peak.ID >> _Peak.Figure_of_merit >> _Peak.Details >> _Peak.Entry_ID >> _Peak.Spectral_peak_list_ID >> >> 1 1.0 . 19178 1 >> 2 1.0 . 19178 1 >> 3 1.0 . 19178 1 >> 4 1.0 . 19178 1 >> 5 1.0 . 19178 1 >> 6 1.0 . 19178 1 >> 7 1.0 . 19178 1 >> 8 1.0 . 19178 1 >> 9 1.0 . 19178 1 >> 10 1.0 . 19178 1 >> 11 1.0 . 19178 1 >> 12 1.0 . 19178 1 >> 13 1.0 . 19178 1 >> 14 1.0 . 19178 1 >> 15 1.0 . 19178 1 >> 16 1.0 . 19178 1 >> 17 1.0 . 19178 1 >> 18 1.0 . 19178 1 >> 19 1.0 . 19178 1 >> 20 1.0 . 19178 1 >> 21 1.0 . 19178 1 >> 22 1.0 . 19178 1 >> 23 1.0 . 19178 1 >> 24 1.0 . 19178 1 >> 25 1.0 . 19178 1 >> 26 1.0 . 19178 1 >> 27 1.0 . 19178 1 >> 28 1.0 . 19178 1 >> 29 1.0 . 19178 1 >> 30 1.0 . 19178 1 >> 31 1.0 . 19178 1 >> 32 1.0 . 19178 1 >> 33 1.0 . 19178 1 >> 34 1.0 . 19178 1 >> 35 1.0 . 19178 1 >> 36 1.0 . 19178 1 >> 37 1.0 . 19178 1 >> 38 1.0 . 19178 1 >> 39 1.0 . 19178 1 >> 40 1.0 . 19178 1 >> 41 1.0 . 19178 1 >> 42 1.0 . 19178 1 >> 43 1.0 . 19178 1 >> 44 1.0 . 19178 1 >> 45 1.0 . 19178 1 >> 46 1.0 . 19178 1 >> 47 1.0 . 19178 1 >> 48 1.0 . 19178 1 >> 49 1.0 . 19178 1 >> 50 1.0 . 19178 1 >> 51 1.0 . 19178 1 >> 52 1.0 . 19178 1 >> 53 1.0 . 19178 1 >> 54 1.0 . 19178 1 >> 55 1.0 . 19178 1 >> 56 1.0 . 19178 1 >> 57 1.0 . 19178 1 >> 58 1.0 . 19178 1 >> 59 1.0 . 19178 1 >> 60 1.0 . 19178 1 >> 61 1.0 . 19178 1 >> 62 1.0 . 19178 1 >> 63 1.0 . 19178 1 >> 64 1.0 . 19178 1 >> 65 1.0 . 19178 1 >> 66 1.0 . 19178 1 >> 67 1.0 . 19178 1 >> 68 1.0 . 19178 1 >> 69 1.0 . 19178 1 >> 70 1.0 . 19178 1 >> 71 1.0 . 19178 1 >> 72 1.0 . 19178 1 >> 73 1.0 . 19178 1 >> 74 1.0 . 19178 1 >> 75 1.0 . 19178 1 >> 76 1.0 . 19178 1 >> 77 1.0 . 19178 1 >> 78 1.0 . 19178 1 >> 79 1.0 . 19178 1 >> 80 1.0 . 19178 1 >> 81 1.0 . 19178 1 >> 82 1.0 . 19178 1 >> 83 1.0 . 19178 1 >> 84 1.0 . 19178 1 >> 85 1.0 . 19178 1 >> 86 1.0 . 19178 1 >> 87 1.0 . 19178 1 >> 88 1.0 . 19178 1 >> 89 1.0 . 19178 1 >> 90 1.0 . 19178 1 >> 91 1.0 . 19178 1 >> 92 1.0 . 19178 1 >> 93 1.0 . 19178 1 >> 94 1.0 . 19178 1 >> 95 1.0 . 19178 1 >> 96 1.0 . 19178 1 >> 97 1.0 . 19178 1 >> 98 1.0 . 19178 1 >> 99 1.0 . 19178 1 >> 100 1.0 . 19178 1 >> 101 1.0 . 19178 1 >> 102 1.0 . 19178 1 >> 103 1.0 . 19178 1 >> 104 1.0 . 19178 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 8376.42968750 . height 19178 1 >> 1 56659.34912110 . volume 19178 1 >> 2 16715.02343750 . height 19178 1 >> 2 115415.83691400 . volume 19178 1 >> 3 14507.36328120 . height 19178 1 >> 3 98948.59130860 . volume 19178 1 >> 4 14318.01562500 . height 19178 1 >> 4 100301.83544900 . volume 19178 1 >> 5 12341.89453120 . height 19178 1 >> 5 86080.62988280 . volume 19178 1 >> 6 3846.24975586 . height 19178 1 >> 6 29324.33105470 . volume 19178 1 >> 7 23073.95507810 . height 19178 1 >> 7 156322.13281200 . volume 19178 1 >> 8 16184.68261720 . height 19178 1 >> 8 108063.06738300 . volume 19178 1 >> 9 18637.09960940 . height 19178 1 >> 9 122682.47656200 . volume 19178 1 >> 10 12196.79296880 . height 19178 1 >> 10 85222.93896480 . volume 19178 1 >> 11 5719.81298828 . height 19178 1 >> 11 41124.97924800 . volume 19178 1 >> 12 13081.96289060 . height 19178 1 >> 12 89419.15429690 . volume 19178 1 >> 13 15773.60937500 . height 19178 1 >> 13 107950.51367200 . volume 19178 1 >> 14 16066.59179690 . height 19178 1 >> 14 110078.95800800 . volume 19178 1 >> 15 10900.23144530 . height 19178 1 >> 15 75739.02148440 . volume 19178 1 >> 16 11919.26171880 . height 19178 1 >> 16 81699.51269530 . volume 19178 1 >> 17 9229.60644531 . height 19178 1 >> 17 65667.09570310 . volume 19178 1 >> 18 14562.24609380 . height 19178 1 >> 18 99605.61865230 . volume 19178 1 >> 19 9165.85156250 . height 19178 1 >> 19 66378.34912110 . volume 19178 1 >> 20 18856.98437500 . height 19178 1 >> 20 124189.70312500 . volume 19178 1 >> 21 16389.65039060 . height 19178 1 >> 21 108689.67089800 . volume 19178 1 >> 22 24260.33593750 . height 19178 1 >> 22 160504.17675800 . volume 19178 1 >> 23 13200.79980470 . height 19178 1 >> 23 91390.70507810 . volume 19178 1 >> 24 244753.62500000 . height 19178 1 >> 24 1386327.77344000 . volume 19178 1 >> 25 7265.94140625 . height 19178 1 >> 25 49458.51049800 . volume 19178 1 >> 26 14211.91503910 . height 19178 1 >> 26 98489.50878910 . volume 19178 1 >> 27 15760.77539060 . height 19178 1 >> 27 106811.01660200 . volume 19178 1 >> 28 13254.92968750 . height 19178 1 >> 28 91281.18115230 . volume 19178 1 >> 29 103318.13281200 . height 19178 1 >> 29 625111.16796900 . volume 19178 1 >> 30 18118.57421880 . height 19178 1 >> 30 123081.15234400 . volume 19178 1 >> 31 21225.79101560 . height 19178 1 >> 31 137724.76660200 . volume 19178 1 >> 32 13520.24414060 . height 19178 1 >> 32 93917.51953120 . volume 19178 1 >> 33 17745.29101560 . height 19178 1 >> 33 116407.53613300 . volume 19178 1 >> 34 13082.11718750 . height 19178 1 >> 34 94274.45019530 . volume 19178 1 >> 35 21769.24414060 . height 19178 1 >> 35 144421.08984400 . volume 19178 1 >> 36 11856.00878910 . height 19178 1 >> 36 82363.64648440 . volume 19178 1 >> 37 30456.82812500 . height 19178 1 >> 37 201009.23828100 . volume 19178 1 >> 38 14042.29589840 . height 19178 1 >> 38 98997.97998050 . volume 19178 1 >> 39 17506.74804690 . height 19178 1 >> 39 118983.29101600 . volume 19178 1 >> 40 19405.77734380 . height 19178 1 >> 40 130105.05957000 . volume 19178 1 >> 41 21138.60546880 . height 19178 1 >> 41 160184.34668000 . volume 19178 1 >> 42 17727.16406250 . height 19178 1 >> 42 133852.96875000 . volume 19178 1 >> 43 17460.59960940 . height 19178 1 >> 43 138598.00781200 . volume 19178 1 >> 44 14804.95117190 . height 19178 1 >> 44 103551.83007800 . volume 19178 1 >> 45 31633.04687500 . height 19178 1 >> 45 207252.51855500 . volume 19178 1 >> 46 10182.49023440 . height 19178 1 >> 46 70954.49707030 . volume 19178 1 >> 47 14289.59179690 . height 19178 1 >> 47 97502.00390620 . volume 19178 1 >> 48 96562.44531250 . height 19178 1 >> 48 583275.37500000 . volume 19178 1 >> 49 25287.29296880 . height 19178 1 >> 49 172055.95312500 . volume 19178 1 >> 50 12985.13574220 . height 19178 1 >> 50 90703.69677730 . volume 19178 1 >> 51 34696.23437500 . height 19178 1 >> 51 230097.63281200 . volume 19178 1 >> 52 18199.03515620 . height 19178 1 >> 52 126148.67773400 . volume 19178 1 >> 53 19067.87109380 . height 19178 1 >> 53 130744.47753900 . volume 19178 1 >> 54 5312.30664062 . height 19178 1 >> 54 39453.11865230 . volume 19178 1 >> 55 15658.58300780 . height 19178 1 >> 55 107621.64941400 . volume 19178 1 >> 56 20264.09375000 . height 19178 1 >> 56 138163.47558600 . volume 19178 1 >> 57 15178.55957030 . height 19178 1 >> 57 105850.62011700 . volume 19178 1 >> 58 16254.99609380 . height 19178 1 >> 58 123084.62500000 . volume 19178 1 >> 59 12643.38281250 . height 19178 1 >> 59 92719.13330080 . volume 19178 1 >> 60 13311.58789060 . height 19178 1 >> 60 95908.46484380 . volume 19178 1 >> 61 11509.90234380 . height 19178 1 >> 61 83517.07080080 . volume 19178 1 >> 62 11936.34277340 . height 19178 1 >> 62 84680.54736330 . volume 19178 1 >> 63 11609.64746090 . height 19178 1 >> 63 85655.71337890 . volume 19178 1 >> 64 17591.57617190 . height 19178 1 >> 64 119297.84277300 . volume 19178 1 >> 65 18651.59375000 . height 19178 1 >> 65 126303.52734400 . volume 19178 1 >> 66 29772.16796880 . height 19178 1 >> 66 196080.32031200 . volume 19178 1 >> 67 32749.54296880 . height 19178 1 >> 67 234196.05468800 . volume 19178 1 >> 68 13590.95214840 . height 19178 1 >> 68 95196.77587890 . volume 19178 1 >> 69 13126.54003910 . height 19178 1 >> 69 90310.27343750 . volume 19178 1 >> 70 55088.26562500 . height 19178 1 >> 70 343511.39453100 . volume 19178 1 >> 71 19478.12695310 . height 19178 1 >> 71 139155.95703100 . volume 19178 1 >> 72 18729.30468750 . height 19178 1 >> 72 137930.29882800 . volume 19178 1 >> 73 20226.61914060 . height 19178 1 >> 73 146814.10644500 . volume 19178 1 >> 74 15024.54882810 . height 19178 1 >> 74 101531.60449200 . volume 19178 1 >> 75 25511.00976560 . height 19178 1 >> 75 182710.76953100 . volume 19178 1 >> 76 20844.82617190 . height 19178 1 >> 76 159078.12793000 . volume 19178 1 >> 77 7089.94628906 . height 19178 1 >> 77 56069.13867190 . volume 19178 1 >> 78 7548.64599609 . height 19178 1 >> 78 52720.55859380 . volume 19178 1 >> 79 14191.39160160 . height 19178 1 >> 79 98774.70214840 . volume 19178 1 >> 80 15964.66210940 . height 19178 1 >> 80 110273.23437500 . volume 19178 1 >> 81 14590.42968750 . height 19178 1 >> 81 100867.06494100 . volume 19178 1 >> 82 20815.72265620 . height 19178 1 >> 82 129723.77246100 . volume 19178 1 >> 83 21025.03320310 . height 19178 1 >> 83 133333.09765600 . volume 19178 1 >> 84 12305.52734380 . height 19178 1 >> 84 86763.53320310 . volume 19178 1 >> 85 32363.42187500 . height 19178 1 >> 85 193059.88378900 . volume 19178 1 >> 86 36306.90234380 . height 19178 1 >> 86 218333.17968800 . volume 19178 1 >> 87 22680.49023440 . height 19178 1 >> 87 145978.85888700 . volume 19178 1 >> 88 22681.95507810 . height 19178 1 >> 88 151396.47363300 . volume 19178 1 >> 89 27268.86914060 . height 19178 1 >> 89 164195.73242200 . volume 19178 1 >> 90 22196.75390620 . height 19178 1 >> 90 137661.71679700 . volume 19178 1 >> 91 29588.55078120 . height 19178 1 >> 91 189873.42968800 . volume 19178 1 >> 92 21309.15429690 . height 19178 1 >> 92 136047.63183600 . volume 19178 1 >> 93 35490.04296880 . height 19178 1 >> 93 209661.46875000 . volume 19178 1 >> 94 20164.54296880 . height 19178 1 >> 94 128383.63671900 . volume 19178 1 >> 95 48867.54296880 . height 19178 1 >> 95 274279.57226600 . volume 19178 1 >> 96 47495.67968750 . height 19178 1 >> 96 311026.32226600 . volume 19178 1 >> 97 21728.68750000 . height 19178 1 >> 97 138613.06933600 . volume 19178 1 >> 98 17228.16992190 . height 19178 1 >> 98 119215.18554700 . volume 19178 1 >> 99 18430.55664060 . height 19178 1 >> 99 136804.60937500 . volume 19178 1 >> 100 9895.35156250 . height 19178 1 >> 100 69057.40429690 . volume 19178 1 >> 101 16537.24414060 . height 19178 1 >> 101 111705.73632800 . volume 19178 1 >> 102 13626.61328120 . height 19178 1 >> 102 95419.91650390 . volume 19178 1 >> 103 17506.74804690 . height 19178 1 >> 103 118983.29101600 . volume 19178 1 >> 104 32049.83593750 . height 19178 1 >> 104 207169.78320300 . volume 19178 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 >> >> 2 1 10.130 . 26.2417846918 . . . . . . . . . . . 19178 1 >> 2 2 128.878 . 17.3978336155 . . . . . . . . . . . 19178 1 >> 3 1 7.529 . 23.8138594627 . . . . . . . . . . . 19178 1 >> 3 2 110.105 . 17.2816604376 . . . . . . . . . . . 19178 1 >> 4 1 7.330 . 25.9514990648 . . . . . . . . . . . 19178 1 >> 4 2 109.970 . 18.8330501318 . . . . . . . . . . . 19178 1 >> 5 1 8.940 . 24.7450050513 . . . . . . . . . . . 19178 1 >> 5 2 110.755 . 17.8973078728 . . . . . . . . . . . 19178 1 >> 6 1 8.514 . 31.6308752696 . . . . . . . . . . . 19178 1 >> 6 2 110.601 . 21.8855381012 . . . . . . . . . . . 19178 1 >> 7 1 8.869 . 22.6167236964 . . . . . . . . . . . 19178 1 >> 7 2 112.673 . 17.0265018940 . . . . . . . . . . . 19178 1 >> 8 1 9.205 . 24.9498066902 . . . . . . . . . . . 19178 1 >> 8 2 112.184 . 16.7533189058 . . . . . . . . . . . 19178 1 >> 9 1 8.970 . 21.4513519804 . . . . . . . . . . . 19178 1 >> 9 2 115.463 . 16.7488127947 . . . . . . . . . . . 19178 1 >> 10 1 8.854 . 26.0927726030 . . . . . . . . . . . 19178 1 >> 10 2 116.630 . 17.6740139723 . . . . . . . . . . . 19178 1 >> 11 1 9.548 . 30.5321810643 . . . . . . . . . . . 19178 1 >> 11 2 120.775 . 17.6666915417 . . . . . . . . . . . 19178 1 >> 12 1 8.819 . 24.5466821988 . . . . . . . . . . . 19178 1 >> 12 2 122.759 . 17.6559090614 . . . . . . . . . . . 19178 1 >> 13 1 8.918 . 27.2096434037 . . . . . . . . . . . 19178 1 >> 13 2 122.502 . 16.2086427212 . . . . . . . . . . . 19178 1 >> 14 1 8.969 . 25.4914152424 . . . . . . . . . . . 19178 1 >> 14 2 122.034 . 17.1330794692 . . . . . . . . . . . 19178 1 >> 15 1 8.964 . 25.3913539847 . . . . . . . . . . . 19178 1 >> 15 2 120.667 . 17.9041475058 . . . . . . . . . . . 19178 1 >> 16 1 9.026 . 23.9357866247 . . . . . . . . . . . 19178 1 >> 16 2 118.882 . 19.5466250181 . . . . . . . . . . . 19178 1 >> 17 1 8.897 . 27.5672364235 . . . . . . . . . . . 19178 1 >> 17 2 118.703 . 18.3331936598 . . . . . . . . . . . 19178 1 >> 18 1 8.690 . 24.4453611771 . . . . . . . . . . . 19178 1 >> 18 2 117.474 . 17.1812385321 . . . . . . . . . . . 19178 1 >> 19 1 8.817 . 29.7502275308 . . . . . . . . . . . 19178 1 >> 19 2 124.924 . 18.7688782811 . . . . . . . . . . . 19178 1 >> 20 1 8.928 . 21.9470691284 . . . . . . . . . . . 19178 1 >> 20 2 126.238 . 16.4800956845 . . . . . . . . . . . 19178 1 >> 21 1 8.712 . 22.4709510008 . . . . . . . . . . . 19178 1 >> 21 2 126.587 . 16.6680850089 . . . . . . . . . . . 19178 1 >> 22 1 8.568 . 21.9422100385 . . . . . . . . . . . 19178 1 >> 22 2 128.053 . 16.5457963943 . . . . . . . . . . . 19178 1 >> 23 1 7.815 . 27.4759935141 . . . . . . . . . . . 19178 1 >> 23 2 128.130 . 17.1668149531 . . . . . . . . . . . 19178 1 >> 24 1 7.886 . 16.2945079009 . . . . . . . . . . . 19178 1 >> 24 2 126.602 . 13.8820007443 . . . . . . . . . . . 19178 1 >> 25 1 7.888 . 29.0247834126 . . . . . . . . . . . 19178 1 >> 25 2 125.735 . 19.2894145846 . . . . . . . . . . . 19178 1 >> 26 1 7.609 . 24.9798610608 . . . . . . . . . . . 19178 1 >> 26 2 125.787 . 17.8377024829 . . . . . . . . . . . 19178 1 >> 27 1 6.778 . 23.0977735917 . . . . . . . . . . . 19178 1 >> 27 2 123.400 . 17.6584437490 . . . . . . . . . . . 19178 1 >> 28 1 8.311 . 25.0205334425 . . . . . . . . . . . 19178 1 >> 28 2 125.750 . 18.2431720197 . . . . . . . . . . . 19178 1 >> 29 1 8.236 . 17.9933896859 . . . . . . . . . . . 19178 1 >> 29 2 125.070 . 14.8867025971 . . . . . . . . . . . 19178 1 >> 30 1 8.114 . 22.4952464501 . . . . . . . . . . . 19178 1 >> 30 2 125.059 . 17.5373017788 . . . . . . . . . . . 19178 1 >> 31 1 8.239 . 23.5277130604 . . . . . . . . . . . 19178 1 >> 31 2 124.385 . 15.4340341687 . . . . . . . . . . . 19178 1 >> 32 1 7.686 . 23.6295739810 . . . . . . . . . . . 19178 1 >> 32 2 114.041 . 18.9108610153 . . . . . . . . . . . 19178 1 >> 33 1 7.555 . 22.1308147113 . . . . . . . . . . . 19178 1 >> 33 2 114.004 . 16.6307687759 . . . . . . . . . . . 19178 1 >> 34 1 7.095 . 26.8869638443 . . . . . . . . . . . 19178 1 >> 34 2 115.594 . 19.2670047283 . . . . . . . . . . . 19178 1 >> 35 1 7.745 . 22.2269167105 . . . . . . . . . . . 19178 1 >> 35 2 113.467 . 16.4970338345 . . . . . . . . . . . 19178 1 >> 36 1 7.325 . 25.1738647223 . . . . . . . . . . . 19178 1 >> 36 2 117.323 . 17.4883782864 . . . . . . . . . . . 19178 1 >> 37 1 7.614 . 22.7160650889 . . . . . . . . . . . 19178 1 >> 37 2 117.971 . 15.9584730864 . . . . . . . . . . . 19178 1 >> 38 1 7.743 . 24.6413444678 . . . . . . . . . . . 19178 1 >> 38 2 117.049 . 18.4713542461 . . . . . . . . . . . 19178 1 >> 39 1 7.639 . 51.4568616947 . . . . . . . . . . . 19178 1 >> 39 2 118.762 . 17.0052587986 . . . . . . . . . . . 19178 1 >> 40 1 7.658 . 21.6098122994 . . . . . . . . . . . 19178 1 >> 40 2 122.773 . 18.1241422892 . . . . . . . . . . . 19178 1 >> 41 1 7.719 . 56.4955579042 . . . . . . . . . . . 19178 1 >> 41 2 122.370 . 19.9634805322 . . . . . . . . . . . 19178 1 >> 42 1 7.675 . 60.3396378756 . . . . . . . . . . . 19178 1 >> 42 2 122.294 . 19.3117037416 . . . . . . . . . . . 19178 1 >> 43 1 7.695 . 54.3667366505 . . . . . . . . . . . 19178 1 >> 43 2 122.284 . 20.3476667404 . . . . . . . . . . . 19178 1 >> 44 1 7.730 . 25.5784289440 . . . . . . . . . . . 19178 1 >> 44 2 121.444 . 18.0665686727 . . . . . . . . . . . 19178 1 >> 45 1 7.510 . 22.1423325539 . . . . . . . . . . . 19178 1 >> 45 2 121.369 . 16.0325825214 . . . . . . . . . . . 19178 1 >> 46 1 7.718 . 25.8930100203 . . . . . . . . . . . 19178 1 >> 46 2 120.254 . 17.8961813450 . . . . . . . . . . . 19178 1 >> 47 1 7.508 . 23.8131395976 . . . . . . . . . . . 19178 1 >> 47 2 120.141 . 18.0163979530 . . . . . . . . . . . 19178 1 >> 48 1 7.824 . 18.2052100102 . . . . . . . . . . . 19178 1 >> 48 2 123.003 . 14.5242422819 . . . . . . . . . . . 19178 1 >> 49 1 8.207 . 24.2286817630 . . . . . . . . . . . 19178 1 >> 49 2 118.606 . 16.4281547070 . . . . . . . . . . . 19178 1 >> 50 1 8.116 . 25.1508290370 . . . . . . . . . . . 19178 1 >> 50 2 117.961 . 18.5910880566 . . . . . . . . . . . 19178 1 >> 51 1 8.028 . 22.0138366222 . . . . . . . . . . . 19178 1 >> 51 2 119.058 . 17.0308470726 . . . . . . . . . . . 19178 1 >> 52 1 8.244 . 25.5341572364 . . . . . . . . . . . 19178 1 >> 52 2 119.365 . 17.4060612917 . . . . . . . . . . . 19178 1 >> 53 1 8.536 . 22.6941092014 . . . . . . . . . . . 19178 1 >> 53 2 118.165 . 18.1277632713 . . . . . . . . . . . 19178 1 >> 54 1 8.475 . 31.7663898865 . . . . . . . . . . . 19178 1 >> 54 2 117.557 . 19.9511289597 . . . . . . . . . . . 19178 1 >> 55 1 8.615 . 25.5364967982 . . . . . . . . . . . 19178 1 >> 55 2 118.622 . 17.5960421562 . . . . . . . . . . . 19178 1 >> 56 1 8.585 . 23.1002931197 . . . . . . . . . . . 19178 1 >> 56 2 120.487 . 18.0184096098 . . . . . . . . . . . 19178 1 >> 57 1 8.733 . 26.7001588345 . . . . . . . . . . . 19178 1 >> 57 2 120.450 . 18.0262148380 . . . . . . . . . . . 19178 1 >> 58 1 8.723 . 32.2711953322 . . . . . . . . . . . 19178 1 >> 58 2 119.247 . 21.6474384069 . . . . . . . . . . . 19178 1 >> 59 1 8.612 . 77.6869485776 . . . . . . . . . . . 19178 1 >> 59 2 122.013 . 20.1648876071 . . . . . . . . . . . 19178 1 >> 61 1 8.660 . 83.1426266829 . . . . . . . . . . . 19178 1 >> 61 2 121.865 . 18.3526664972 . . . . . . . . . . . 19178 1 >> 62 1 8.464 . 26.8291946650 . . . . . . . . . . . 19178 1 >> 62 2 122.260 . 18.6476960778 . . . . . . . . . . . 19178 1 >> 63 1 8.429 . 30.7780150175 . . . . . . . . . . . 19178 1 >> 63 2 123.344 . 20.3973546624 . . . . . . . . . . . 19178 1 >> 64 1 8.554 . 25.7639741898 . . . . . . . . . . . 19178 1 >> 64 2 125.530 . 16.3297846913 . . . . . . . . . . . 19178 1 >> 65 1 8.574 . 23.9544131358 . . . . . . . . . . . 19178 1 >> 65 2 124.725 . 16.7669579387 . . . . . . . . . . . 19178 1 >> 66 1 8.576 . 21.1410001119 . . . . . . . . . . . 19178 1 >> 66 2 124.028 . 17.0069083571 . . . . . . . . . . . 19178 1 >> 67 1 8.169 . 24.8240102530 . . . . . . . . . . . 19178 1 >> 67 2 121.943 . 19.7607859969 . . . . . . . . . . . 19178 1 >> 68 1 8.062 . 26.3776592414 . . . . . . . . . . . 19178 1 >> 68 2 121.974 . 18.6634272337 . . . . . . . . . . . 19178 1 >> 69 1 8.085 . 26.2846166690 . . . . . . . . . . . 19178 1 >> 69 2 122.743 . 17.1908542514 . . . . . . . . . . . 19178 1 >> 70 1 7.995 . 19.1826069355 . . . . . . . . . . . 19178 1 >> 70 2 121.000 . 15.4456615448 . . . . . . . . . . . 19178 1 >> 71 1 8.354 . 41.9807366530 . . . . . . . . . . . 19178 1 >> 71 2 121.533 . 19.0988302231 . . . . . . . . . . . 19178 1 >> 72 1 8.322 . 46.8533239762 . . . . . . . . . . . 19178 1 >> 72 2 121.441 . 19.1744282842 . . . . . . . . . . . 19178 1 >> 73 1 8.488 . 43.3283242385 . . . . . . . . . . . 19178 1 >> 73 2 119.777 . 17.6890611649 . . . . . . . . . . . 19178 1 >> 74 1 8.379 . 23.1096513669 . . . . . . . . . . . 19178 1 >> 74 2 120.223 . 17.9344832897 . . . . . . . . . . . 19178 1 >> 75 1 8.389 . 26.1588202318 . . . . . . . . . . . 19178 1 >> 75 2 119.436 . 21.3252514601 . . . . . . . . . . . 19178 1 >> 76 1 8.372 . 32.3645978371 . . . . . . . . . . . 19178 1 >> 76 2 119.323 . 23.3402073383 . . . . . . . . . . . 19178 1 >> 77 1 8.440 . 79.9692810774 . . . . . . . . . . . 19178 1 >> 77 2 119.165 . 31.1093866825 . . . . . . . . . . . 19178 1 >> 81 1 8.139 . 24.2943694592 . . . . . . . . . . . 19178 1 >> 81 2 116.272 . 18.0706322193 . . . . . . . . . . . 19178 1 >> 82 1 8.200 . 19.1410347223 . . . . . . . . . . . 19178 1 >> 82 2 116.003 . 15.9891307354 . . . . . . . . . . . 19178 1 >> 83 1 7.031 . 20.0414060752 . . . . . . . . . . . 19178 1 >> 83 2 116.005 . 15.7993912697 . . . . . . . . . . . 19178 1 >> 85 1 7.793 . 16.4357814391 . . . . . . . . . . . 19178 1 >> 85 2 113.007 . 15.3952091932 . . . . . . . . . . . 19178 1 >> 86 1 6.848 . 17.3815042973 . . . . . . . . . . . 19178 1 >> 86 2 113.009 . 15.7009810209 . . . . . . . . . . . 19178 1 >> 87 1 7.677 . 20.6973832051 . . . . . . . . . . . 19178 1 >> 87 2 112.643 . 15.9915447235 . . . . . . . . . . . 19178 1 >> 88 1 6.816 . 38.3761918147 . . . . . . . . . . . 19178 1 >> 88 2 112.640 . 16.1514312029 . . . . . . . . . . . 19178 1 >> 91 1 7.455 . 22.7349615494 . . . . . . . . . . . 19178 1 >> 91 2 111.836 . 16.2399441004 . . . . . . . . . . . 19178 1 >> 92 1 6.935 . 21.4838358959 . . . . . . . . . . . 19178 1 >> 92 2 111.833 . 15.5917882919 . . . . . . . . . . . 19178 1 >> 95 1 7.239 . 15.5769822995 . . . . . . . . . . . 19178 1 >> 95 2 112.571 . 14.6797835827 . . . . . . . . . . . 19178 1 >> 96 1 6.976 . 19.4061250687 . . . . . . . . . . . 19178 1 >> 96 2 112.598 . 17.6972687244 . . . . . . . . . . . 19178 1 >> 98 1 7.392 . 24.8501053651 . . . . . . . . . . . 19178 1 >> 98 2 117.562 . 17.8621441126 . . . . . . . . . . . 19178 1 >> 99 1 8.515 . 46.8182305495 . . . . . . . . . . . 19178 1 >> 99 2 119.738 . 17.7925407887 . . . . . . . . . . . 19178 1 >> 100 1 9.009 . 27.3035858075 . . . . . . . . . . . 19178 1 >> 100 2 127.824 . 17.2969490290 . . . . . . . . . . . 19178 1 >> 101 1 7.230 . 23.6729458570 . . . . . . . . . . . 19178 1 >> 101 2 127.965 . 16.8206289411 . . . . . . . . . . . 19178 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 >> >> 2 1 . 1 . . 10.130 . 1 1 1 19 TRP HE1 . . . . . . 1 . 19178 1 >> 2 2 . 1 . . 128.878 . 1 1 1 19 TRP NE1 . . . . . . 2 . 19178 1 >> 3 1 . 1 . . 7.529 . 1 1 1 28 GLY H . . . . . . 65 . 19178 1 >> 3 2 . 1 . . 110.105 . 1 1 1 28 GLY N . . . . . . 66 . 19178 1 >> 4 1 . 1 . . 7.330 . 1 1 1 27 SER H . . . . . . 68 . 19178 1 >> 4 2 . 1 . . 109.970 . 1 1 1 27 SER N . . . . . . 67 . 19178 1 >> 5 1 . 1 . . 8.940 . 1 1 1 26 GLY H . . . . . . 9 . 19178 1 >> 5 2 . 1 . . 110.755 . 1 1 1 26 GLY N . . . . . . 10 . 19178 1 >> 6 1 . 1 . . 8.514 . 1 1 1 4 GLY H . . . . . . 12 . 19178 1 >> 6 2 . 1 . . 110.601 . 1 1 1 4 GLY N . . . . . . 11 . 19178 1 >> 7 1 . 1 . . 8.869 . 1 1 1 38 ASP H . . . . . . 8 . 19178 1 >> 7 2 . 1 . . 112.673 . 1 1 1 38 ASP N . . . . . . 7 . 19178 1 >> 8 1 . 1 . . 9.205 . 1 1 1 44 GLY H . . . . . . 5 . 19178 1 >> 8 2 . 1 . . 112.184 . 1 1 1 44 GLY N . . . . . . 6 . 19178 1 >> 9 1 . 1 . . 8.970 . 1 1 1 48 SER H . . . . . . 14 . 19178 1 >> 9 2 . 1 . . 115.463 . 1 1 1 48 SER N . . . . . . 13 . 19178 1 >> 10 1 . 1 . . 8.854 . 1 1 1 82 GLU H . . . . . . 15 . 19178 1 >> 10 2 . 1 . . 116.630 . 1 1 1 82 GLU N . . . . . . 16 . 19178 1 >> 11 1 . 1 . . 9.548 . 1 1 1 68 ASN H . . . . . . 3 . 19178 1 >> 11 2 . 1 . . 120.775 . 1 1 1 68 ASN N . . . . . . 4 . 19178 1 >> 12 1 . 1 . . 8.819 . 1 1 1 20 ALA H . . . . . . 30 . 19178 1 >> 12 2 . 1 . . 122.759 . 1 1 1 20 ALA N . . . . . . 29 . 19178 1 >> 13 1 . 1 . . 8.918 . 1 1 1 35 ILE H . . . . . . 28 . 19178 1 >> 13 2 . 1 . . 122.502 . 1 1 1 35 ILE N . . . . . . 27 . 19178 1 >> 14 1 . 1 . . 8.969 . 1 1 1 31 ALA H . . . . . . 26 . 19178 1 >> 14 2 . 1 . . 122.034 . 1 1 1 31 ALA N . . . . . . 25 . 19178 1 >> 15 1 . 1 . . 8.964 . 1 1 1 58 TYR H . . . . . . 24 . 19178 1 >> 15 2 . 1 . . 120.667 . 1 1 1 58 TYR N . . . . . . 23 . 19178 1 >> 16 1 . 1 . . 9.026 . 1 1 1 81 TYR H . . . . . . 19 . 19178 1 >> 16 2 . 1 . . 118.882 . 1 1 1 81 TYR N . . . . . . 20 . 19178 1 >> 17 1 . 1 . . 8.897 . 1 1 1 57 LEU H . . . . . . 17 . 19178 1 >> 17 2 . 1 . . 118.703 . 1 1 1 57 LEU N . . . . . . 18 . 19178 1 >> 18 1 . 1 . . 8.690 . 1 1 1 21 MET H . . . . . . 22 . 19178 1 >> 18 2 . 1 . . 117.474 . 1 1 1 21 MET N . . . . . . 21 . 19178 1 >> 19 1 . 1 . . 8.817 . 1 1 1 41 LEU H . . . . . . 32 . 19178 1 >> 19 2 . 1 . . 124.924 . 1 1 1 41 LEU N . . . . . . 31 . 19178 1 >> 20 1 . 1 . . 8.928 . 1 1 1 90 CYS H . . . . . . 34 . 19178 1 >> 20 2 . 1 . . 126.238 . 1 1 1 90 CYS N . . . . . . 33 . 19178 1 >> 21 1 . 1 . . 8.712 . 1 1 1 47 ALA H . . . . . . 35 . 19178 1 >> 21 2 . 1 . . 126.587 . 1 1 1 47 ALA N . . . . . . 36 . 19178 1 >> 22 1 . 1 . . 8.568 . 1 1 1 34 ARG H . . . . . . 38 . 19178 1 >> 22 2 . 1 . . 128.053 . 1 1 1 34 ARG N . . . . . . 37 . 19178 1 >> 23 1 . 1 . . 7.815 . 1 1 1 40 ILE H . . . . . . 42 . 19178 1 >> 23 2 . 1 . . 128.130 . 1 1 1 40 ILE N . . . . . . 41 . 19178 1 >> 24 1 . 1 . . 7.886 . 1 1 1 99 ASP H . . . . . . 45 . 19178 1 >> 24 2 . 1 . . 126.602 . 1 1 1 99 ASP N . . . . . . 46 . 19178 1 >> 25 1 . 1 . . 7.888 . 1 1 1 24 LEU H . . . . . . 47 . 19178 1 >> 25 2 . 1 . . 125.735 . 1 1 1 24 LEU N . . . . . . 48 . 19178 1 >> 26 1 . 1 . . 7.609 . 1 1 1 50 ALA H . . . . . . 50 . 19178 1 >> 26 2 . 1 . . 125.787 . 1 1 1 50 ALA N . . . . . . 49 . 19178 1 >> 27 1 . 1 . . 6.778 . 1 1 1 73 ALA H . . . . . . 40 . 19178 1 >> 27 2 . 1 . . 123.400 . 1 1 1 73 ALA N . . . . . . 39 . 19178 1 >> 28 1 . 1 . . 8.311 . 1 1 1 33 CYS H . . . . . . 58 . 19178 1 >> 28 2 . 1 . . 125.750 . 1 1 1 33 CYS N . . . . . . 57 . 19178 1 >> 29 1 . 1 . . 8.236 . 1 1 1 98 ASP H . . . . . . 56 . 19178 1 >> 29 2 . 1 . . 125.070 . 1 1 1 98 ASP N . . . . . . 55 . 19178 1 >> 30 1 . 1 . . 8.114 . 1 1 1 88 ASP H . . . . . . 51 . 19178 1 >> 30 2 . 1 . . 125.059 . 1 1 1 88 ASP N . . . . . . 52 . 19178 1 >> 31 1 . 1 . . 8.239 . 1 1 1 39 VAL H . . . . . . 54 . 19178 1 >> 31 2 . 1 . . 124.385 . 1 1 1 39 VAL N . . . . . . 53 . 19178 1 >> 32 1 . 1 . . 7.686 . 1 1 1 71 THR H . . . . . . 59 . 19178 1 >> 32 2 . 1 . . 114.041 . 1 1 1 71 THR N . . . . . . 60 . 19178 1 >> 33 1 . 1 . . 7.555 . 1 1 1 83 SER H . . . . . . 62 . 19178 1 >> 33 2 . 1 . . 114.004 . 1 1 1 83 SER N . . . . . . 61 . 19178 1 >> 34 1 . 2 . . 7.095 . 1 1 1 30 LEU H . . . . . . 681 . 19178 1 >> 34 2 . 2 . . 115.594 . 1 1 1 30 LEU N . . . . . . 682 . 19178 1 >> 35 1 . 1 . . 7.745 . 1 1 1 94 SER H . . . . . . 63 . 19178 1 >> 35 2 . 1 . . 113.467 . 1 1 1 94 SER N . . . . . . 64 . 19178 1 >> 36 1 . 1 . . 7.325 . 1 1 1 84 TYR H . . . . . . 70 . 19178 1 >> 36 2 . 1 . . 117.323 . 1 1 1 84 TYR N . . . . . . 69 . 19178 1 >> 37 1 . 1 . . 7.614 . 1 1 1 89 ASP H . . . . . . 74 . 19178 1 >> 37 2 . 1 . . 117.971 . 1 1 1 89 ASP N . . . . . . 73 . 19178 1 >> 38 1 . 1 . . 7.743 . 1 1 1 23 THR H . . . . . . 71 . 19178 1 >> 38 2 . 1 . . 117.049 . 1 1 1 23 THR N . . . . . . 72 . 19178 1 >> 39 1 . 1 . . 7.639 . 1 1 1 85 CYS H . . . . . . 76 . 19178 1 >> 39 2 . 1 . . 118.762 . 1 1 1 85 CYS N . . . . . . 75 . 19178 1 >> 40 1 . 1 . . 7.658 . 1 1 1 76 ALA H . . . . . . 90 . 19178 1 >> 40 2 . 1 . . 122.773 . 1 1 1 76 ALA N . . . . . . 89 . 19178 1 >> 41 1 . 1 . . 7.719 . 1 1 1 80 ALA H . . . . . . 85 . 19178 1 >> 41 2 . 1 . . 122.370 . 1 1 1 80 ALA N . . . . . . 86 . 19178 1 >> 42 1 . 1 . . 7.675 . 1 1 1 56 TYR H . . . . . . 87 . 19178 1 >> 42 2 . 1 . . 122.294 . 1 1 1 56 TYR N . . . . . . 88 . 19178 1 >> 43 1 . 1 . . 7.695 . 1 1 1 53 LEU H . . . . . . 687 . 19178 1 >> 43 2 . 1 . . 122.284 . 1 1 1 53 LEU N . . . . . . 688 . 19178 1 >> 44 1 . 1 . . 7.730 . 1 1 1 29 VAL H . . . . . . 82 . 19178 1 >> 44 2 . 1 . . 121.444 . 1 1 1 29 VAL N . . . . . . 81 . 19178 1 >> 45 1 . 1 . . 7.510 . 1 1 1 95 LYS H . . . . . . 83 . 19178 1 >> 45 2 . 1 . . 121.369 . 1 1 1 95 LYS N . . . . . . 84 . 19178 1 >> 46 1 . 1 . . 7.718 . 1 1 1 77 ILE H . . . . . . 78 . 19178 1 >> 46 2 . 1 . . 120.254 . 1 1 1 77 ILE N . . . . . . 77 . 19178 1 >> 47 1 . 1 . . 7.508 . 1 1 1 72 GLU H . . . . . . 79 . 19178 1 >> 47 2 . 1 . . 120.141 . 1 1 1 72 GLU N . . . . . . 80 . 19178 1 >> 48 1 . 1 . . 7.824 . 1 1 1 97 ILE H . . . . . . 92 . 19178 1 >> 48 2 . 1 . . 123.003 . 1 1 1 97 ILE N . . . . . . 91 . 19178 1 >> 49 1 . 1 . . 8.207 . 1 1 1 32 ARG H . . . . . . 96 . 19178 1 >> 49 2 . 1 . . 118.606 . 1 1 1 32 ARG N . . . . . . 95 . 19178 1 >> 50 1 . 1 . . 8.116 . 1 1 1 55 THR H . . . . . . 94 . 19178 1 >> 50 2 . 1 . . 117.961 . 1 1 1 55 THR N . . . . . . 93 . 19178 1 >> 51 1 . 1 . . 8.028 . 1 1 1 5 VAL H . . . . . . 98 . 19178 1 >> 51 2 . 1 . . 119.058 . 1 1 1 5 VAL N . . . . . . 97 . 19178 1 >> 52 1 . 1 . . 8.244 . 1 1 1 92 GLN H . . . . . . 100 . 19178 1 >> 52 2 . 1 . . 119.365 . 1 1 1 92 GLN N . . . . . . 99 . 19178 1 >> 53 1 . 1 . . 8.536 . 1 1 1 79 ASP H . . . . . . 107 . 19178 1 >> 53 2 . 1 . . 118.165 . 1 1 1 79 ASP N . . . . . . 108 . 19178 1 >> 54 1 . 1 . . 8.475 . 1 1 1 8 SER H . . . . . . 101 . 19178 1 >> 54 2 . 1 . . 117.557 . 1 1 1 8 SER N . . . . . . 102 . 19178 1 >> 55 1 . 1 . . 8.615 . 1 1 1 25 MET H . . . . . . 106 . 19178 1 >> 55 2 . 1 . . 118.622 . 1 1 1 25 MET N . . . . . . 105 . 19178 1 >> 56 1 . 1 . . 8.585 . 1 1 1 75 ASP H . . . . . . 111 . 19178 1 >> 56 2 . 1 . . 120.487 . 1 1 1 75 ASP N . . . . . . 112 . 19178 1 >> 57 1 . 1 . . 8.733 . 1 1 1 18 GLN H . . . . . . 110 . 19178 1 >> 57 2 . 1 . . 120.450 . 1 1 1 18 GLN N . . . . . . 109 . 19178 1 >> 58 1 . 1 . . 8.723 . 1 1 1 42 ASP H . . . . . . 104 . 19178 1 >> 58 2 . 1 . . 119.247 . 1 1 1 42 ASP N . . . . . . 103 . 19178 1 >> 59 1 . 1 . . 8.612 . 1 1 1 70 LEU H . . . . . . 115 . 19178 1 >> 59 2 . 1 . . 122.013 . 1 1 1 70 LEU N . . . . . . 114 . 19178 1 >> 61 2 . 1 . . 121.865 . 1 1 1 19 TRP N . . . . . . 113 . 19178 1 >> 62 1 . 1 . . 8.464 . 1 1 1 78 LYS H . . . . . . 117 . 19178 1 >> 62 2 . 1 . . 122.260 . 1 . . . . . . . . . . . 116 . 19178 1 >> 63 1 . 1 . . 8.429 . 1 1 1 43 SER H . . . . . . 119 . 19178 1 >> 63 2 . 1 . . 123.344 . 1 1 1 43 SER N . . . . . . 118 . 19178 1 >> 64 1 . 1 . . 8.554 . 1 1 1 10 HIS H . . . . . . 124 . 19178 1 >> 64 2 . 1 . . 125.530 . 1 1 1 10 HIS N . . . . . . 125 . 19178 1 >> 65 1 . 1 . . 8.574 . 1 1 1 93 CYS H . . . . . . 123 . 19178 1 >> 65 2 . 1 . . 124.725 . 1 1 1 93 CYS N . . . . . . 122 . 19178 1 >> 66 1 . 1 . . 8.576 . 1 1 1 6 GLU H . . . . . . 121 . 19178 1 >> 66 2 . 1 . . 124.028 . 1 1 1 6 GLU N . . . . . . 120 . 19178 1 >> 67 1 . 1 . . 8.169 . 1 1 1 9 ILE H . . . . . . 128 . 19178 1 >> 67 2 . 1 . . 121.943 . 1 1 1 9 ILE N . . . . . . 129 . 19178 1 >> 68 1 . 1 . . 8.062 . 1 1 1 36 HIS H . . . . . . 131 . 19178 1 >> 68 2 . 1 . . 121.974 . 1 1 1 36 HIS N . . . . . . 130 . 19178 1 >> 69 2 . 1 . . 122.743 . 1 1 1 87 ILE N . . . . . . 132 . 19178 1 >> 70 1 . 1 . . 7.995 . 1 1 1 96 TYR H . . . . . . 127 . 19178 1 >> 70 2 . 1 . . 121.000 . 1 1 1 96 TYR N . . . . . . 126 . 19178 1 >> 71 1 . 1 . . 8.354 . 1 1 1 7 MET H . . . . . . 134 . 19178 1 >> 71 2 . 1 . . 121.533 . 1 1 1 7 MET N . . . . . . 133 . 19178 1 >> 72 1 . 1 . . 8.322 . 1 1 1 52 LYS H . . . . . . 135 . 19178 1 >> 72 2 . 1 . . 121.441 . 1 1 1 52 LYS N . . . . . . 136 . 19178 1 >> 73 1 . 1 . . 8.488 . 1 1 1 45 ASN H . . . . . . 138 . 19178 1 >> 73 2 . 1 . . 119.777 . 1 1 1 45 ASN N . . . . . . 137 . 19178 1 >> 74 1 . 1 . . 8.379 . 1 1 1 46 ASP H . . . . . . 140 . 19178 1 >> 74 2 . 1 . . 120.223 . 1 1 1 46 ASP N . . . . . . 139 . 19178 1 >> 75 1 . 1 . . 8.389 . 1 1 1 37 ASN H . . . . . . 144 . 19178 1 >> 75 2 . 1 . . 119.436 . 1 1 1 37 ASN N . . . . . . 143 . 19178 1 >> 76 1 . 1 . . 8.372 . 1 1 1 59 GLN H . . . . . . 145 . 19178 1 >> 76 2 . 1 . . 119.323 . 1 1 1 59 GLN N . . . . . . 146 . 19178 1 >> 77 1 . 1 . . 8.440 . 1 1 1 17 GLU H . . . . . . 142 . 19178 1 >> 77 2 . 1 . . 119.165 . 1 1 1 17 GLU N . . . . . . 141 . 19178 1 >> 81 1 . 1 . . 8.139 . 1 1 1 74 ARG H . . . . . . 147 . 19178 1 >> 81 2 . 1 . . 116.272 . 1 1 1 74 ARG N . . . . . . 148 . 19178 1 >> 82 1 . 1 . . 8.200 . 1 1 1 68 ASN HD22 . . . . . . 149 . 19178 1 >> 82 2 . 1 . . 116.003 . 1 1 1 68 ASN ND2 . . . . . . 150 . 19178 1 >> 83 1 . 1 . . 7.031 . 1 1 1 68 ASN HD21 . . . . . . 151 . 19178 1 >> 85 1 . 1 . . 7.793 . 1 1 1 37 ASN HD22 . . . . . . 152 . 19178 1 >> 85 2 . 1 . . 113.007 . 1 1 1 37 ASN ND2 . . . . . . 154 . 19178 1 >> 86 1 . 1 . . 6.848 . 1 1 1 37 ASN HD21 . . . . . . 153 . 19178 1 >> 86 2 . 1 . . 113.009 . 1 1 1 37 ASN ND2 . . . . . . 154 . 19178 1 >> 87 1 . 1 . . 7.677 . 1 1 1 45 ASN HD22 . . . . . . 155 . 19178 1 >> 87 2 . 1 . . 112.643 . 1 1 1 45 ASN ND2 . . . . . . 162 . 19178 1 >> 88 1 . 1 . . 6.816 . 1 1 1 45 ASN HD21 . . . . . . 163 . 19178 1 >> 88 2 . 1 . . 112.640 . 1 1 1 45 ASN ND2 . . . . . . 162 . 19178 1 >> 91 1 . 1 . . 7.455 . 1 1 1 22 GLN HE21 . . . . . . 157 . 19178 1 >> 91 2 . 1 . . 111.836 . 1 1 1 22 GLN NE2 . . . . . . 156 . 19178 1 >> 92 1 . 1 . . 6.935 . 1 1 1 22 GLN HE22 . . . . . . 158 . 19178 1 >> 92 2 . 1 . . 111.833 . 1 1 1 22 GLN NE2 . . . . . . 156 . 19178 1 >> 95 1 . 1 . . 7.239 . 1 1 1 92 GLN HE22 . . . . . . 159 . 19178 1 >> 95 2 . 1 . . 112.571 . 1 1 1 92 GLN NE2 . . . . . . 160 . 19178 1 >> 96 1 . 1 . . 6.976 . 1 1 1 92 GLN HE21 . . . . . . 161 . 19178 1 >> 96 2 . 1 . . 112.598 . 1 1 1 92 GLN NE2 . . . . . . 160 . 19178 1 >> 98 1 . 1 . . 7.392 . 1 1 1 51 TYR H . . . . . . 165 . 19178 1 >> 98 2 . 1 . . 117.562 . 1 1 1 51 TYR N . . . . . . 164 . 19178 1 >> 99 1 . 1 . . 8.515 . 1 1 1 22 GLN H . . . . . . 167 . 19178 1 >> 99 2 . 1 . . 119.738 . 1 1 1 22 GLN N . . . . . . 166 . 19178 1 >> 100 1 . 1 . . 9.009 . 1 1 1 54 GLY H . . . . . . 168 . 19178 1 >> 100 2 . 1 . . 127.824 . 1 1 1 54 GLY N . . . . . . 272 . 19178 1 >> 101 1 . 1 . . 7.230 . 1 1 1 69 THR H . . . . . . 44 . 19178 1 >> 101 2 . 1 . . 127.965 . 1 1 1 69 THR N . . . . . . 43 . 19178 1 >> >> stop_ >> >>save_ >> ; save_