data_5541 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments of Lm-FABP ; _BMRB_accession_number 5541 _BMRB_flat_file_name bmr5541.str _Entry_type original _Submission_date 2002-09-26 _Accession_date 2002-09-26 _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 Luecke Christian . . 2 Kizilbash Nadeem . . 3 'van Moerkerk' Herman T.B. . 4 Veerkamp Jacques H. . 5 Hamilton James A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 808 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-01-04 update author 'update the chemical shifts' 2003-04-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignment and structural characterization of the fatty acid binding protein from the flight muscle of Locusta migratoria ; _Citation_status published _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 Luecke Christian . . 2 Kizilbash Nadeem . . 3 'van Moerkerk' Herman T.B. . 4 Veerkamp Jacques H. . 5 Hamilton James A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 25 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 355 _Page_last 356 _Year 2003 _Details . loop_ _Keyword 'lipid binding protein' 'fatty acid carrier' 'holo form' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; R.G.H.J. Maatman, M. Degano, H.T.B. Van Moerkerk, W.J. Van Marrewijk, D.J. Van der Horst, J.C. Sacchettini, and J.H. Veerkamp (1994) Primary structure and binding characteristics of locust and human muscle fatty-acid-binding proteins. Eur. J. Biochem. 221, 801-810. ; _Citation_title 'Primary structure and binding characteristics of locust and human muscle fatty-acid-binding proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8174560 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maatman 'R. G.' G. . 2 Degano M. . . 3 'Van Moerkerk' 'H. T.' T. . 4 'Van Marrewijk' 'W. J.' J. . 5 'Van der Horst' 'D. J.' J. . 6 Sacchettini 'J. C.' C. . 7 Veerkamp 'J. H.' H. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full 'European journal of biochemistry / FEBS' _Journal_volume 221 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 801 _Page_last 810 _Year 1994 _Details ; The conservation between muscle fatty-acid-binding proteins (M-FABP) of Locusta migratoria flight muscle and human skeletal muscle was investigated. The locust M-FABP cDNA (632 bp) was isolated by 5' and 3' rapid amplification of cDNA ends. The identities of the locust and human M-FABP on the cDNA and protein levels were 54% and 42%, respectively. The predicted amino acid sequence of locust M-FABP indicated a molecular mass of 14935 Da and isoelectric point 6.1. The locust M-FABP was expressed in Escherichia coli, purified by (NH4)2SO4 precipitation, anion-exchange and gel-filtration chromatographies and compared with the recombinant human M-FABP with respect to immunological and binding properties. In spite of the high sequence similarity, the proteins did not show immunological cross-reactivity. The binding parameters of locust M-FABP were analyzed with radiolabeled oleic acid by the Lipidex assay and titration microcalorimetry. Both methods revealed a Kd for oleic acid of 0.5 microM and a binding stoichiometry of 1 mol fatty acid/mol FABP. The delta H, delta G and delta S for oleic acid binding were -146 kJ.mol-1 and -36 J.mol-1 and -369 J.mol-1.K-1 respectively. All the information obtained from binding, fluorescence and displacement studies indicated that locust M-FABP has binding characteristics similar to human M-FABP. Finally the recombinant locust M-FABP was crystallized with and without oleic acid. All crystals were trigonal in the P3(1)21 space group. The unit cell dimensions were a = b = 5.89 nm and c = 14.42 nm. ; save_ ################################## # Molecular system description # ################################## save_system_Lm-FABP _Saveframe_category molecular_system _Mol_system_name Lm-FABP _Abbreviation_common Lm-FABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lm-FABP $Lm-FABP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'fatty acid carrier' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Lm-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'fatty acid binding protein' _Abbreviation_common Lm-FABP _Molecular_mass . _Mol_thiol_state 'all free' _Details ; The sequence is identical to Swiss-Prot entry P41509, except for the N-terminal methionine (Met0) present in the recombinantly-expressed protein. ; ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MVKEFAGIKYKLDSQTNFEE YMKAIGVGAIERKAGLALSP VIELEVLDGDKFKLTSKTAI KNTEFTFKLGEEFDEDTLDG RKVKSIITQDGPNKLVHEQK GDHPTIIIREFSKEQCVITI KLGDLVATRIYKAQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 VAL 3 2 LYS 4 3 GLU 5 4 PHE 6 5 ALA 7 6 GLY 8 7 ILE 9 8 LYS 10 9 TYR 11 10 LYS 12 11 LEU 13 12 ASP 14 13 SER 15 14 GLN 16 15 THR 17 16 ASN 18 17 PHE 19 18 GLU 20 19 GLU 21 20 TYR 22 21 MET 23 22 LYS 24 23 ALA 25 24 ILE 26 25 GLY 27 26 VAL 28 27 GLY 29 28 ALA 30 29 ILE 31 30 GLU 32 31 ARG 33 32 LYS 34 33 ALA 35 34 GLY 36 35 LEU 37 36 ALA 38 37 LEU 39 38 SER 40 39 PRO 41 40 VAL 42 41 ILE 43 42 GLU 44 43 LEU 45 44 GLU 46 45 VAL 47 46 LEU 48 47 ASP 49 48 GLY 50 49 ASP 51 50 LYS 52 51 PHE 53 52 LYS 54 53 LEU 55 54 THR 56 55 SER 57 56 LYS 58 57 THR 59 58 ALA 60 59 ILE 61 60 LYS 62 61 ASN 63 62 THR 64 63 GLU 65 64 PHE 66 65 THR 67 66 PHE 68 67 LYS 69 68 LEU 70 69 GLY 71 70 GLU 72 71 GLU 73 72 PHE 74 73 ASP 75 74 GLU 76 75 ASP 77 76 THR 78 77 LEU 79 78 ASP 80 79 GLY 81 80 ARG 82 81 LYS 83 82 VAL 84 83 LYS 85 84 SER 86 85 ILE 87 86 ILE 88 87 THR 89 88 GLN 90 89 ASP 91 90 GLY 92 91 PRO 93 92 ASN 94 93 LYS 95 94 LEU 96 95 VAL 97 96 HIS 98 97 GLU 99 98 GLN 100 99 LYS 101 100 GLY 102 101 ASP 103 102 HIS 104 103 PRO 105 104 THR 106 105 ILE 107 106 ILE 108 107 ILE 109 108 ARG 110 109 GLU 111 110 PHE 112 111 SER 113 112 LYS 114 113 GLU 115 114 GLN 116 115 CYS 117 116 VAL 118 117 ILE 119 118 THR 120 119 ILE 121 120 LYS 122 121 LEU 123 122 GLY 124 123 ASP 125 124 LEU 126 125 VAL 127 126 ALA 128 127 THR 129 128 ARG 130 129 ILE 131 130 TYR 132 131 LYS 133 132 ALA 134 133 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 BMRB 6931 Lm-FABP 100.00 134 100.00 100.00 3.04e-90 PDB 1FTP "Three-Dimensional Structure Of The Muscle Fatty-Acid- Binding Protein Isolated From The Desert Locust, Schistocerca Gregaria" 99.25 133 97.74 99.25 1.38e-87 PDB 2FLJ "Fatty Acid Binding Protein From Locust Flight Muscle In Complex With Oleate" 100.00 134 100.00 100.00 3.04e-90 GB AAB30739 "M-FABP [Locusta migratoria]" 100.00 134 100.00 100.00 3.04e-90 GB AAK20174 "muscle fatty acid binding protein [Schistocerca gregaria]" 100.00 134 97.76 99.25 1.34e-88 SP P41496 "RecName: Full=Fatty acid-binding protein, muscle; AltName: Full=M-FABP [Schistocerca gregaria]" 100.00 134 97.76 99.25 1.34e-88 SP P41509 "RecName: Full=Fatty acid-binding protein, muscle; AltName: Full=M-FABP [Locusta migratoria]" 100.00 134 100.00 100.00 3.04e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $Lm-FABP Locust 7004 Eukaryota Metazoa Locusta migratoria 'flight muscle' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Lm-FABP 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' plasmid pET-3d 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 $Lm-FABP 5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lm-FABP 1 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 1.3 loop_ _Task processing stop_ _Details Bruker save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Task analysis stop_ _Details Bruker save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_mixing_times_were_set_to_150ms_(3D)_and_200ms_(2D);_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY mixing times were set to 150ms (3D) and 200ms (2D);' _Sample_label . save_ save_TOCSY_spinlock_times_of_either_80ms_or_6ms_were_used._2 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY spinlock times of either 80ms or 6ms were used.' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__1_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__1_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__2_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__2_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__3_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__3_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__4_1 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__4_2 _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 pH temperature 308 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shifts_1 _Saveframe_category assigned_chemical_shifts _Details ; Multiple spin-systems have been observed for residues V1, K10, L11, A23, I24, V26, A28, L37, P39, G42, K56, T57, A58, I59, K60, N61, T62, D73, D75, D78, K83, S84, H96, I105, I106, I107, E109, Q114, V116, T118, K120, and K131. ; loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Lm-FABP _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 0 1 MET HA H 4.30 0.01 1 2 0 1 MET HB2 H 2.43 0.01 2 3 0 1 MET HB3 H 2.25 0.01 2 4 0 1 MET HG2 H 2.83 0.01 2 5 0 1 MET HG3 H 2.78 0.01 2 6 1 2 VAL H H 9.13 0.01 1 7 1 2 VAL HA H 4.48 0.01 1 8 1 2 VAL HB H 1.99 0.01 1 9 1 2 VAL HG1 H 0.78 0.01 1 10 1 2 VAL HG2 H 0.78 0.01 1 11 1 2 VAL N N 123.8 0.1 9 12 2 3 LYS H H 8.11 0.01 1 13 2 3 LYS HA H 3.79 0.01 1 14 2 3 LYS HB2 H 1.86 0.01 2 15 2 3 LYS HB3 H 1.70 0.01 2 16 2 3 LYS HG2 H 1.44 0.01 2 17 2 3 LYS HG3 H 1.37 0.01 2 18 2 3 LYS HD2 H 1.58 0.01 1 19 2 3 LYS HD3 H 1.58 0.01 1 20 2 3 LYS HE2 H 2.94 0.01 1 21 2 3 LYS HE3 H 2.94 0.01 1 22 2 3 LYS N N 116.0 0.1 1 23 3 4 GLU H H 7.70 0.01 1 24 3 4 GLU HA H 3.89 0.01 1 25 3 4 GLU HB2 H 1.45 0.01 1 26 3 4 GLU HB3 H 1.45 0.01 1 27 3 4 GLU HG2 H 1.98 0.01 2 28 3 4 GLU HG3 H 1.77 0.01 2 29 4 5 PHE H H 7.48 0.01 1 30 4 5 PHE HA H 4.68 0.01 1 31 4 5 PHE HB2 H 4.06 0.01 2 32 4 5 PHE HB3 H 2.30 0.01 2 33 4 5 PHE HD1 H 7.01 0.01 1 34 4 5 PHE HD2 H 7.01 0.01 1 35 4 5 PHE HE1 H 7.16 0.01 1 36 4 5 PHE HE2 H 7.16 0.01 1 37 4 5 PHE HZ H 7.21 0.01 1 38 4 5 PHE N N 117.7 0.1 1 39 5 6 ALA H H 7.09 0.01 1 40 5 6 ALA HA H 4.36 0.01 1 41 5 6 ALA HB H 1.41 0.01 1 42 5 6 ALA N N 122.0 0.1 1 43 6 7 GLY H H 9.02 0.01 1 44 6 7 GLY HA2 H 4.24 0.01 2 45 6 7 GLY HA3 H 4.13 0.01 2 46 6 7 GLY N N 110.3 0.1 1 47 7 8 ILE H H 7.42 0.01 1 48 7 8 ILE HA H 3.87 0.01 1 49 7 8 ILE HB H 1.70 0.01 1 50 7 8 ILE HG12 H 1.53 0.01 2 51 7 8 ILE HG13 H 1.23 0.01 2 52 7 8 ILE HG2 H 0.16 0.01 1 53 7 8 ILE HD1 H 0.89 0.01 1 54 7 8 ILE N N 121.5 0.1 1 55 8 9 LYS H H 8.28 0.01 1 56 8 9 LYS HA H 4.75 0.01 1 57 8 9 LYS HB2 H 1.67 0.01 2 58 8 9 LYS HB3 H 1.48 0.01 2 59 8 9 LYS HG2 H 1.38 0.01 2 60 8 9 LYS HG3 H 1.27 0.01 2 61 8 9 LYS HD2 H 1.59 0.01 1 62 8 9 LYS HD3 H 1.59 0.01 1 63 8 9 LYS HE2 H 2.96 0.01 1 64 8 9 LYS HE3 H 2.96 0.01 1 65 8 9 LYS N N 126.7 0.1 1 66 9 10 TYR H H 9.04 0.01 1 67 9 10 TYR HA H 5.06 0.01 1 68 9 10 TYR HB2 H 2.71 0.01 2 69 9 10 TYR HB3 H 2.59 0.01 2 70 9 10 TYR HD1 H 6.79 0.01 1 71 9 10 TYR HD2 H 6.79 0.01 1 72 9 10 TYR HE1 H 6.76 0.01 1 73 9 10 TYR HE2 H 6.76 0.01 1 74 9 10 TYR N N 121.9 0.1 9 75 10 11 LYS H H 9.23 0.01 1 76 10 11 LYS HA H 5.48 0.01 1 77 10 11 LYS HB2 H 1.98 0.01 2 78 10 11 LYS HB3 H 1.64 0.01 2 79 10 11 LYS HG2 H 1.49 0.01 2 80 10 11 LYS HG3 H 1.36 0.01 2 81 10 11 LYS HD2 H 1.67 0.01 1 82 10 11 LYS HD3 H 1.67 0.01 1 83 10 11 LYS HE2 H 3.05 0.01 1 84 10 11 LYS HE3 H 3.05 0.01 1 85 10 11 LYS N N 124.8 0.1 1 86 11 12 LEU H H 8.11 0.01 1 87 11 12 LEU HA H 3.26 0.01 1 88 11 12 LEU HB2 H 1.50 0.01 2 89 11 12 LEU HB3 H 1.00 0.01 2 90 11 12 LEU HG H 1.12 0.01 1 91 11 12 LEU HD1 H 0.06 0.01 1 92 11 12 LEU HD2 H 0.68 0.01 1 93 12 13 ASP H H 9.64 0.01 1 94 12 13 ASP HA H 4.91 0.01 1 95 12 13 ASP HB2 H 2.52 0.01 1 96 12 13 ASP HB3 H 2.52 0.01 1 97 12 13 ASP N N 128.4 0.1 1 98 13 14 SER H H 7.75 0.01 1 99 13 14 SER HA H 4.66 0.01 1 100 13 14 SER HB2 H 3.83 0.01 1 101 13 14 SER HB3 H 3.83 0.01 1 102 13 14 SER N N 109.4 0.1 1 103 14 15 GLN H H 8.38 0.01 1 104 14 15 GLN HA H 5.37 0.01 1 105 14 15 GLN HB2 H 2.22 0.01 2 106 14 15 GLN HB3 H 2.16 0.01 2 107 14 15 GLN HG2 H 2.43 0.01 1 108 14 15 GLN HG3 H 2.43 0.01 1 109 14 15 GLN HE21 H 7.55 0.01 2 110 14 15 GLN HE22 H 7.23 0.01 2 111 14 15 GLN N N 114.2 0.1 1 112 14 15 GLN NE2 N 113.1 0.1 1 113 15 16 THR H H 9.30 0.01 1 114 15 16 THR HA H 4.72 0.01 1 115 15 16 THR HB H 4.05 0.01 1 116 15 16 THR HG2 H 1.26 0.01 1 117 15 16 THR N N 114.7 0.1 1 118 16 17 ASN H H 9.26 0.01 1 119 16 17 ASN HA H 5.03 0.01 1 120 16 17 ASN HB2 H 3.40 0.01 2 121 16 17 ASN HB3 H 3.21 0.01 2 122 16 17 ASN HD21 H 7.49 0.01 2 123 16 17 ASN HD22 H 6.87 0.01 2 124 16 17 ASN N N 127.7 0.1 9 125 16 17 ASN ND2 N 109.7 0.1 1 126 17 18 PHE H H 8.38 0.01 1 127 17 18 PHE HA H 4.37 0.01 1 128 17 18 PHE HB2 H 2.85 0.01 1 129 17 18 PHE HB3 H 2.85 0.01 1 130 17 18 PHE HD1 H 6.96 0.01 1 131 17 18 PHE HD2 H 6.96 0.01 1 132 17 18 PHE HE1 H 7.10 0.01 1 133 17 18 PHE HE2 H 7.10 0.01 1 134 17 18 PHE HZ H 7.13 0.01 9 135 17 18 PHE N N 120.2 0.1 1 136 18 19 GLU H H 8.88 0.01 1 137 18 19 GLU HA H 3.61 0.01 1 138 18 19 GLU HB2 H 2.06 0.01 2 139 18 19 GLU HB3 H 2.04 0.01 2 140 18 19 GLU HG2 H 2.25 0.01 1 141 18 19 GLU HG3 H 2.25 0.01 1 142 19 20 GLU H H 8.70 0.01 1 143 19 20 GLU HA H 3.74 0.01 1 144 19 20 GLU HB2 H 2.10 0.01 2 145 19 20 GLU HB3 H 1.86 0.01 2 146 19 20 GLU HG2 H 2.51 0.01 2 147 19 20 GLU HG3 H 2.28 0.01 2 148 19 20 GLU N N 118.9 0.1 1 149 20 21 TYR H H 7.59 0.01 1 150 20 21 TYR HA H 3.96 0.01 1 151 20 21 TYR HB2 H 2.91 0.01 1 152 20 21 TYR HB3 H 2.91 0.01 1 153 20 21 TYR HD1 H 6.65 0.01 1 154 20 21 TYR HD2 H 6.65 0.01 1 155 20 21 TYR HE1 H 6.56 0.01 1 156 20 21 TYR HE2 H 6.56 0.01 1 157 20 21 TYR N N 121.0 0.1 1 158 21 22 MET H H 7.54 0.01 1 159 21 22 MET HA H 3.25 0.01 1 160 21 22 MET HB2 H 2.04 0.01 2 161 21 22 MET HB3 H 1.61 0.01 2 162 21 22 MET HG2 H 1.93 0.01 2 163 21 22 MET HG3 H 1.40 0.01 2 164 21 22 MET N N 115.0 0.1 1 165 22 23 LYS H H 8.23 0.01 1 166 22 23 LYS HA H 3.78 0.01 1 167 22 23 LYS HB2 H 1.81 0.01 2 168 22 23 LYS HB3 H 1.59 0.01 2 169 22 23 LYS HG2 H 1.38 0.01 2 170 22 23 LYS HG3 H 1.19 0.01 2 171 22 23 LYS HD2 H 1.58 0.01 2 172 22 23 LYS HD3 H 1.50 0.01 2 173 22 23 LYS HE2 H 2.83 0.01 2 174 22 23 LYS HE3 H 2.80 0.01 2 175 22 23 LYS N N 117.6 0.1 1 176 23 24 ALA H H 7.73 0.01 1 177 23 24 ALA HA H 3.98 0.01 1 178 23 24 ALA HB H 1.34 0.01 1 179 23 24 ALA N N 122.8 0.1 9 180 24 25 ILE H H 6.99 0.01 1 181 24 25 ILE HA H 3.61 0.01 1 182 24 25 ILE HB H 1.61 0.01 1 183 24 25 ILE HG12 H 0.94 0.01 9 184 24 25 ILE HG13 H 0.94 0.01 9 185 24 25 ILE HG2 H 0.33 0.01 1 186 24 25 ILE HD1 H 0.44 0.01 1 187 24 25 ILE N N 108.2 0.1 1 188 25 26 GLY H H 7.28 0.01 1 189 25 26 GLY HA2 H 4.07 0.01 2 190 25 26 GLY HA3 H 3.55 0.01 2 191 25 26 GLY N N 108.8 0.1 9 192 26 27 VAL H H 7.69 0.01 1 193 26 27 VAL HA H 3.77 0.01 1 194 26 27 VAL HB H 1.50 0.01 1 195 26 27 VAL HG1 H 1.01 0.01 1 196 26 27 VAL HG2 H 0.76 0.01 1 197 26 27 VAL N N 122.2 0.1 9 198 27 28 GLY H H 8.97 0.01 1 199 27 28 GLY HA2 H 4.01 0.01 1 200 27 28 GLY HA3 H 4.01 0.01 1 201 27 28 GLY N N 117.4 0.1 1 202 28 29 ALA H H 8.09 0.01 1 203 28 29 ALA HA H 4.21 0.01 1 204 28 29 ALA HB H 1.23 0.01 1 205 29 30 ILE H H 8.27 0.01 1 206 29 30 ILE HA H 3.75 0.01 1 207 29 30 ILE HB H 1.86 0.01 1 208 29 30 ILE HG12 H 1.59 0.01 2 209 29 30 ILE HG13 H 1.28 0.01 2 210 29 30 ILE HG2 H 0.88 0.01 1 211 29 30 ILE HD1 H 0.87 0.01 1 212 29 30 ILE N N 118.4 0.1 1 213 30 31 GLU H H 8.32 0.01 1 214 30 31 GLU HA H 3.75 0.01 1 215 30 31 GLU HB2 H 1.86 0.01 1 216 30 31 GLU HB3 H 1.86 0.01 1 217 30 31 GLU HG2 H 2.18 0.01 2 218 30 31 GLU HG3 H 2.09 0.01 2 219 30 31 GLU N N 122.2 0.1 1 220 31 32 ARG H H 8.74 0.01 1 221 31 32 ARG HA H 4.03 0.01 1 222 31 32 ARG HB2 H 1.97 0.01 1 223 31 32 ARG HB3 H 1.97 0.01 1 224 31 32 ARG HG2 H 1.61 0.01 1 225 31 32 ARG HG3 H 1.61 0.01 1 226 31 32 ARG N N 127.1 0.1 1 227 32 33 LYS H H 7.35 0.01 1 228 32 33 LYS HA H 3.94 0.01 1 229 32 33 LYS HB2 H 1.92 0.01 1 230 32 33 LYS HB3 H 1.92 0.01 1 231 32 33 LYS HG2 H 1.57 0.01 2 232 32 33 LYS HG3 H 1.45 0.01 2 233 32 33 LYS HD2 H 1.68 0.01 1 234 32 33 LYS HD3 H 1.68 0.01 1 235 32 33 LYS HE2 H 2.99 0.01 1 236 32 33 LYS HE3 H 2.99 0.01 1 237 32 33 LYS N N 118.2 0.1 9 238 33 34 ALA H H 7.39 0.01 1 239 33 34 ALA HA H 4.15 0.01 1 240 33 34 ALA HB H 1.45 0.01 1 241 33 34 ALA N N 121.1 0.1 9 242 34 35 GLY H H 8.26 0.01 1 243 34 35 GLY HA2 H 4.20 0.01 2 244 34 35 GLY HA3 H 3.76 0.01 2 245 34 35 GLY N N 113.7 0.1 9 246 35 36 LEU H H 7.57 0.01 1 247 35 36 LEU HA H 3.94 0.01 1 248 35 36 LEU HB2 H 1.93 0.01 9 249 35 36 LEU HB3 H 1.68 0.01 2 250 35 36 LEU HG H 1.66 0.01 1 251 35 36 LEU HD1 H 1.00 0.01 1 252 35 36 LEU HD2 H 1.00 0.01 1 253 36 37 ALA H H 7.62 0.01 1 254 36 37 ALA HA H 4.16 0.01 1 255 36 37 ALA HB H 1.46 0.01 1 256 36 37 ALA N N 118.1 0.1 9 257 37 38 LEU H H 6.98 0.01 1 258 37 38 LEU HA H 4.36 0.01 1 259 37 38 LEU HB2 H 1.97 0.01 2 260 37 38 LEU HB3 H 1.33 0.01 2 261 37 38 LEU HG H 2.36 0.01 1 262 37 38 LEU HD1 H 1.06 0.01 2 263 37 38 LEU HD2 H 0.98 0.01 2 264 37 38 LEU N N 116.6 0.1 1 265 38 39 SER H H 8.49 0.01 1 266 38 39 SER HA H 4.88 0.01 1 267 38 39 SER HB2 H 3.84 0.01 2 268 38 39 SER HB3 H 3.79 0.01 2 269 38 39 SER N N 128.7 0.1 9 270 39 40 PRO HA H 4.58 0.01 9 271 39 40 PRO HB2 H 2.30 0.01 2 272 39 40 PRO HB3 H 2.01 0.01 2 273 39 40 PRO HG2 H 2.14 0.01 2 274 39 40 PRO HG3 H 1.84 0.01 2 275 39 40 PRO HD2 H 3.59 0.01 2 276 39 40 PRO HD3 H 3.39 0.01 2 277 40 41 VAL H H 8.31 0.01 1 278 40 41 VAL HA H 5.34 0.01 1 279 40 41 VAL HB H 1.94 0.01 1 280 40 41 VAL HG1 H 1.05 0.01 2 281 40 41 VAL HG2 H 0.89 0.01 2 282 40 41 VAL N N 120.2 0.1 9 283 41 42 ILE H H 9.66 0.01 1 284 41 42 ILE HA H 5.68 0.01 1 285 41 42 ILE HB H 1.68 0.01 1 286 41 42 ILE HG12 H 1.38 0.01 2 287 41 42 ILE HG13 H 0.66 0.01 2 288 41 42 ILE HG2 H 0.77 0.01 1 289 41 42 ILE HD1 H -0.08 0.01 1 290 41 42 ILE N N 124.3 0.1 1 291 42 43 GLU H H 7.64 0.01 1 292 42 43 GLU HA H 4.72 0.01 1 293 42 43 GLU HB2 H 1.97 0.01 2 294 42 43 GLU HB3 H 1.81 0.01 2 295 42 43 GLU HG2 H 2.11 0.01 1 296 42 43 GLU HG3 H 2.11 0.01 1 297 42 43 GLU N N 119.0 0.1 1 298 43 44 LEU H H 9.97 0.01 1 299 43 44 LEU HA H 5.29 0.01 1 300 43 44 LEU HB2 H 1.81 0.01 2 301 43 44 LEU HB3 H 1.28 0.01 2 302 43 44 LEU HG H 1.39 0.01 1 303 43 44 LEU HD1 H 0.77 0.01 2 304 43 44 LEU HD2 H 0.35 0.01 2 305 43 44 LEU N N 129.2 0.1 1 306 44 45 GLU H H 9.47 0.01 1 307 44 45 GLU HA H 4.80 0.01 1 308 44 45 GLU HB2 H 1.94 0.01 2 309 44 45 GLU HB3 H 1.73 0.01 2 310 44 45 GLU HG2 H 2.12 0.01 1 311 44 45 GLU HG3 H 2.12 0.01 1 312 44 45 GLU N N 125.4 0.1 1 313 45 46 VAL H H 8.49 0.01 1 314 45 46 VAL HA H 4.05 0.01 1 315 45 46 VAL HB H 1.86 0.01 1 316 45 46 VAL HG1 H 0.85 0.01 2 317 45 46 VAL HG2 H 0.75 0.01 2 318 45 46 VAL N N 122.3 0.1 1 319 46 47 LEU H H 8.10 0.01 1 320 46 47 LEU HA H 4.55 0.01 1 321 46 47 LEU HB2 H 1.52 0.01 2 322 46 47 LEU HB3 H 1.23 0.01 2 323 46 47 LEU HG H 1.30 0.01 1 324 46 47 LEU HD1 H 0.69 0.01 2 325 46 47 LEU HD2 H 0.66 0.01 2 326 46 47 LEU N N 127.9 0.1 1 327 47 48 ASP H H 7.93 0.01 1 328 47 48 ASP HA H 4.40 0.01 1 329 47 48 ASP HB2 H 2.58 0.01 1 330 47 48 ASP HB3 H 2.58 0.01 1 331 47 48 ASP N N 117.7 0.1 1 332 48 49 GLY H H 8.43 0.01 1 333 48 49 GLY HA2 H 3.80 0.01 2 334 48 49 GLY HA3 H 3.66 0.01 2 335 48 49 GLY N N 108.2 0.1 1 336 49 50 ASP H H 8.23 0.01 1 337 49 50 ASP HA H 4.27 0.01 1 338 49 50 ASP HB2 H 2.82 0.01 2 339 49 50 ASP HB3 H 2.78 0.01 2 340 49 50 ASP N N 115.7 0.1 1 341 50 51 LYS H H 6.70 0.01 1 342 50 51 LYS HA H 4.66 0.01 1 343 50 51 LYS HB2 H 1.48 0.01 2 344 50 51 LYS HB3 H 1.37 0.01 2 345 50 51 LYS HG2 H 1.11 0.01 1 346 50 51 LYS HG3 H 1.11 0.01 1 347 50 51 LYS HD2 H 1.48 0.01 1 348 50 51 LYS HD3 H 1.48 0.01 1 349 50 51 LYS HE2 H 2.86 0.01 1 350 50 51 LYS HE3 H 2.86 0.01 1 351 50 51 LYS N N 115.7 0.1 1 352 51 52 PHE H H 8.57 0.01 1 353 51 52 PHE HA H 4.91 0.01 1 354 51 52 PHE HB2 H 2.32 0.01 2 355 51 52 PHE HB3 H 1.08 0.01 2 356 51 52 PHE HD1 H 6.84 0.01 1 357 51 52 PHE HD2 H 6.84 0.01 1 358 51 52 PHE HE1 H 7.05 0.01 1 359 51 52 PHE HE2 H 7.05 0.01 1 360 51 52 PHE HZ H 7.18 0.01 1 361 51 52 PHE N N 120.1 0.1 1 362 52 53 LYS H H 8.71 0.01 1 363 52 53 LYS HA H 5.23 0.01 1 364 52 53 LYS HB2 H 1.52 0.01 2 365 52 53 LYS HB3 H 1.43 0.01 2 366 52 53 LYS HG2 H 1.23 0.01 2 367 52 53 LYS HG3 H 1.04 0.01 2 368 52 53 LYS HD2 H 1.41 0.01 1 369 52 53 LYS HD3 H 1.41 0.01 1 370 52 53 LYS HE2 H 2.63 0.01 2 371 52 53 LYS HE3 H 2.60 0.01 2 372 52 53 LYS N N 119.1 0.1 1 373 53 54 LEU H H 8.11 0.01 1 374 53 54 LEU HA H 5.25 0.01 1 375 53 54 LEU HB2 H 1.22 0.01 2 376 53 54 LEU HB3 H 0.89 0.01 2 377 53 54 LEU HG H 0.95 0.01 1 378 53 54 LEU HD1 H 0.80 0.01 1 379 53 54 LEU HD2 H 0.94 0.01 1 380 53 54 LEU N N 127.0 0.1 1 381 54 55 THR H H 8.57 0.01 1 382 54 55 THR HA H 4.90 0.01 1 383 54 55 THR HB H 4.22 0.01 1 384 54 55 THR HG2 H 1.18 0.01 1 385 54 55 THR N N 113.4 0.1 9 386 55 56 SER H H 8.61 0.01 1 387 55 56 SER HA H 5.24 0.01 1 388 55 56 SER HB2 H 3.79 0.01 2 389 55 56 SER HB3 H 3.75 0.01 2 390 55 56 SER N N 118.1 0.1 1 391 56 57 LYS H H 9.29 0.01 1 392 56 57 LYS HA H 5.29 0.01 1 393 56 57 LYS HB2 H 1.88 0.01 2 394 56 57 LYS HB3 H 1.75 0.01 2 395 56 57 LYS HG2 H 1.27 0.01 1 396 56 57 LYS HG3 H 1.27 0.01 1 397 56 57 LYS HD2 H 1.56 0.01 1 398 56 57 LYS HD3 H 1.56 0.01 1 399 56 57 LYS HE2 H 2.94 0.01 1 400 56 57 LYS HE3 H 2.94 0.01 1 401 56 57 LYS N N 127.7 0.1 1 402 57 58 THR H H 8.27 0.01 1 403 57 58 THR HA H 4.87 0.01 1 404 57 58 THR HB H 4.19 0.01 1 405 57 58 THR HG2 H 1.48 0.01 1 406 57 58 THR N N 131.1 0.1 9 407 58 59 ALA H H 7.14 0.01 1 408 58 59 ALA HA H 4.41 0.01 1 409 58 59 ALA HB H 1.50 0.01 1 410 58 59 ALA N N 118.7 0.1 9 411 59 60 ILE H H 7.18 0.01 1 412 59 60 ILE HA H 4.35 0.01 1 413 59 60 ILE HB H 1.90 0.01 1 414 59 60 ILE HG12 H 1.35 0.01 2 415 59 60 ILE HG13 H 1.16 0.01 2 416 59 60 ILE HG2 H 0.90 0.01 1 417 59 60 ILE HD1 H 0.89 0.01 9 418 59 60 ILE N N 109.7 0.1 9 419 60 61 LYS H H 6.90 0.01 1 420 60 61 LYS HA H 4.39 0.01 1 421 60 61 LYS HB2 H 1.92 0.01 2 422 60 61 LYS HB3 H 1.61 0.01 2 423 60 61 LYS HG2 H 1.34 0.01 1 424 60 61 LYS HG3 H 1.34 0.01 1 425 60 61 LYS HD2 H 1.72 0.01 1 426 60 61 LYS HD3 H 1.72 0.01 1 427 60 61 LYS HE2 H 3.00 0.01 1 428 60 61 LYS HE3 H 3.00 0.01 1 429 60 61 LYS N N 118.8 0.1 9 430 61 62 ASN H H 8.86 0.01 1 431 61 62 ASN HA H 5.81 0.01 1 432 61 62 ASN HB2 H 3.11 0.01 2 433 61 62 ASN HB3 H 2.81 0.01 2 434 61 62 ASN HD21 H 7.43 0.01 2 435 61 62 ASN HD22 H 6.61 0.01 2 436 61 62 ASN N N 125.4 0.1 9 437 61 62 ASN ND2 N 110.0 0.1 1 438 62 63 THR H H 9.22 0.01 1 439 62 63 THR HA H 4.92 0.01 1 440 62 63 THR HB H 4.46 0.01 1 441 62 63 THR HG2 H 1.18 0.01 1 442 62 63 THR N N 124.7 0.1 9 443 63 64 GLU H H 8.54 0.01 1 444 63 64 GLU HA H 5.28 0.01 1 445 63 64 GLU HB2 H 2.30 0.01 2 446 63 64 GLU HB3 H 1.79 0.01 2 447 63 64 GLU HG2 H 2.20 0.01 2 448 63 64 GLU HG3 H 2.06 0.01 2 449 63 64 GLU N N 116.9 0.1 1 450 64 65 PHE H H 7.92 0.01 1 451 64 65 PHE HA H 5.09 0.01 1 452 64 65 PHE HB2 H 3.66 0.01 2 453 64 65 PHE HB3 H 3.17 0.01 2 454 64 65 PHE HD1 H 6.89 0.01 1 455 64 65 PHE HD2 H 6.89 0.01 1 456 64 65 PHE HE1 H 6.96 0.01 1 457 64 65 PHE HE2 H 6.96 0.01 1 458 64 65 PHE HZ H 6.79 0.01 1 459 64 65 PHE N N 117.1 0.1 1 460 65 66 THR H H 8.17 0.01 1 461 65 66 THR HA H 5.36 0.01 1 462 65 66 THR HB H 3.91 0.01 1 463 65 66 THR HG2 H 1.07 0.01 1 464 65 66 THR N N 116.5 0.1 1 465 66 67 PHE H H 8.98 0.01 1 466 66 67 PHE HA H 4.96 0.01 1 467 66 67 PHE HB2 H 2.74 0.01 1 468 66 67 PHE HB3 H 2.74 0.01 1 469 66 67 PHE HD1 H 6.69 0.01 1 470 66 67 PHE HD2 H 6.69 0.01 1 471 66 67 PHE HE1 H 6.73 0.01 1 472 66 67 PHE HE2 H 6.73 0.01 1 473 66 67 PHE HZ H 6.56 0.01 1 474 66 67 PHE N N 120.5 0.1 9 475 67 68 LYS H H 9.03 0.01 1 476 67 68 LYS HA H 4.84 0.01 1 477 67 68 LYS HB2 H 1.91 0.01 2 478 67 68 LYS HB3 H 1.55 0.01 2 479 67 68 LYS HG2 H 1.48 0.01 1 480 67 68 LYS HG3 H 1.48 0.01 1 481 67 68 LYS HD2 H 1.72 0.01 1 482 67 68 LYS HD3 H 1.72 0.01 1 483 67 68 LYS HE2 H 3.02 0.01 1 484 67 68 LYS HE3 H 3.02 0.01 1 485 67 68 LYS N N 119.7 0.1 1 486 68 69 LEU H H 9.15 0.01 1 487 68 69 LEU HA H 4.59 0.01 1 488 68 69 LEU HB2 H 1.98 0.01 2 489 68 69 LEU HB3 H 1.63 0.01 2 490 68 69 LEU HG H 1.06 0.01 1 491 68 69 LEU HD1 H 0.78 0.01 1 492 68 69 LEU HD2 H 0.78 0.01 1 493 68 69 LEU N N 125.1 0.1 1 494 69 70 GLY H H 9.43 0.01 1 495 69 70 GLY HA2 H 4.32 0.01 2 496 69 70 GLY HA3 H 3.48 0.01 2 497 69 70 GLY N N 108.8 0.1 1 498 70 71 GLU H H 7.75 0.01 1 499 70 71 GLU HA H 4.88 0.01 1 500 70 71 GLU HB2 H 2.00 0.01 1 501 70 71 GLU HB3 H 2.00 0.01 1 502 70 71 GLU HG2 H 2.32 0.01 1 503 70 71 GLU HG3 H 2.32 0.01 1 504 70 71 GLU N N 119.6 0.1 1 505 71 72 GLU H H 9.10 0.01 1 506 71 72 GLU HA H 5.02 0.01 1 507 71 72 GLU HB2 H 1.99 0.01 1 508 71 72 GLU HB3 H 1.99 0.01 1 509 71 72 GLU HG2 H 2.22 0.01 2 510 71 72 GLU HG3 H 2.17 0.01 2 511 71 72 GLU N N 130.8 0.1 1 512 72 73 PHE H H 9.24 0.01 1 513 72 73 PHE HA H 5.17 0.01 1 514 72 73 PHE HB2 H 3.44 0.01 2 515 72 73 PHE HB3 H 3.28 0.01 2 516 72 73 PHE HD1 H 7.35 0.01 1 517 72 73 PHE HD2 H 7.35 0.01 1 518 72 73 PHE HE1 H 6.51 0.01 1 519 72 73 PHE HE2 H 6.51 0.01 1 520 72 73 PHE HZ H 5.82 0.01 1 521 72 73 PHE N N 122.2 0.1 1 522 73 74 ASP H H 8.38 0.01 1 523 73 74 ASP HA H 5.08 0.01 1 524 73 74 ASP HB2 H 2.68 0.01 2 525 73 74 ASP HB3 H 2.51 0.01 2 526 73 74 ASP N N 119.0 0.1 1 527 74 75 GLU H H 9.21 0.01 1 528 74 75 GLU HA H 4.67 0.01 1 529 74 75 GLU HB2 H 1.84 0.01 1 530 74 75 GLU HB3 H 1.84 0.01 1 531 74 75 GLU HG2 H 1.98 0.01 9 532 74 75 GLU HG3 H 1.98 0.01 9 533 74 75 GLU N N 126.5 0.1 9 534 75 76 ASP H H 8.78 0.01 1 535 75 76 ASP HA H 5.61 0.01 1 536 75 76 ASP HB2 H 2.76 0.01 2 537 75 76 ASP HB3 H 2.72 0.01 2 538 76 77 THR H H 9.29 0.01 1 539 76 77 THR HA H 4.82 0.01 1 540 76 77 THR HB H 4.52 0.01 1 541 76 77 THR HG1 H 6.16 0.01 1 542 76 77 THR HG2 H 1.02 0.01 1 543 76 77 THR N N 116.1 0.1 9 544 77 78 LEU H H 9.18 0.01 1 545 77 78 LEU HA H 3.84 0.01 1 546 78 79 ASP H H 9.28 0.01 1 547 78 79 ASP HA H 4.40 0.01 1 548 78 79 ASP HB2 H 3.00 0.01 2 549 78 79 ASP HB3 H 2.79 0.01 2 550 78 79 ASP N N 119.7 0.1 9 551 79 80 GLY H H 7.83 0.01 1 552 79 80 GLY HA2 H 4.23 0.01 2 553 79 80 GLY HA3 H 3.76 0.01 2 554 79 80 GLY N N 107.7 0.1 1 555 80 81 ARG H H 7.53 0.01 1 556 80 81 ARG HA H 4.44 0.01 1 557 80 81 ARG HB2 H 1.99 0.01 2 558 80 81 ARG HB3 H 1.46 0.01 2 559 80 81 ARG HG2 H 1.56 0.01 2 560 80 81 ARG HG3 H 1.38 0.01 2 561 80 81 ARG HD2 H 3.29 0.01 2 562 80 81 ARG HD3 H 3.16 0.01 2 563 80 81 ARG HE H 9.54 0.01 1 564 80 81 ARG N N 119.7 0.1 1 565 80 81 ARG NE N 88.4 0.1 1 566 81 82 LYS H H 8.24 0.01 1 567 81 82 LYS HA H 5.31 0.01 1 568 81 82 LYS HB2 H 1.76 0.01 2 569 81 82 LYS HB3 H 1.69 0.01 2 570 81 82 LYS HG2 H 1.40 0.01 1 571 81 82 LYS HG3 H 1.40 0.01 1 572 81 82 LYS HD2 H 1.71 0.01 1 573 81 82 LYS HD3 H 1.71 0.01 1 574 81 82 LYS HE2 H 3.01 0.01 1 575 81 82 LYS HE3 H 3.01 0.01 1 576 81 82 LYS N N 108.5 0.1 9 577 82 83 VAL H H 9.04 0.01 1 578 82 83 VAL HA H 4.79 0.01 1 579 82 83 VAL HB H 2.15 0.01 1 580 82 83 VAL HG1 H 0.80 0.01 2 581 82 83 VAL HG2 H 0.63 0.01 2 582 82 83 VAL N N 119.5 0.1 1 583 83 84 LYS H H 8.05 0.01 1 584 83 84 LYS HA H 4.83 0.01 1 585 83 84 LYS HB2 H 1.67 0.01 2 586 83 84 LYS HB3 H 1.56 0.01 2 587 83 84 LYS HG2 H 1.40 0.01 2 588 83 84 LYS HG3 H 1.38 0.01 2 589 83 84 LYS HD2 H 1.67 0.01 1 590 83 84 LYS HD3 H 1.67 0.01 1 591 83 84 LYS HE2 H 2.91 0.01 1 592 83 84 LYS HE3 H 2.91 0.01 1 593 83 84 LYS N N 122.5 0.1 1 594 84 85 SER H H 8.63 0.01 1 595 84 85 SER HA H 5.67 0.01 1 596 84 85 SER HB2 H 3.04 0.01 1 597 84 85 SER HB3 H 3.04 0.01 1 598 84 85 SER N N 121.5 0.1 1 599 85 86 ILE H H 8.31 0.01 1 600 85 86 ILE HA H 4.30 0.01 1 601 85 86 ILE HB H 1.72 0.01 1 602 85 86 ILE HG12 H 1.46 0.01 9 603 85 86 ILE HG13 H 1.46 0.01 9 604 85 86 ILE HG2 H 0.93 0.01 1 605 85 86 ILE HD1 H 0.85 0.01 1 606 85 86 ILE N N 117.0 0.1 1 607 86 87 ILE H H 10.09 0.01 1 608 86 87 ILE HA H 5.45 0.01 1 609 86 87 ILE HB H 1.27 0.01 1 610 86 87 ILE HG12 H 1.12 0.01 2 611 86 87 ILE HG13 H 0.41 0.01 2 612 86 87 ILE HG2 H 0.57 0.01 1 613 86 87 ILE HD1 H -0.50 0.01 1 614 86 87 ILE N N 129.9 0.1 1 615 87 88 THR H H 9.08 0.01 1 616 87 88 THR HA H 4.71 0.01 1 617 87 88 THR HB H 4.32 0.01 1 618 87 88 THR HG2 H 1.26 0.01 1 619 87 88 THR N N 117.6 0.1 1 620 88 89 GLN H H 8.97 0.01 1 621 88 89 GLN HA H 5.13 0.01 1 622 88 89 GLN HB2 H 2.15 0.01 2 623 88 89 GLN HB3 H 2.09 0.01 2 624 88 89 GLN HG2 H 2.65 0.01 2 625 88 89 GLN HG3 H 2.45 0.01 2 626 88 89 GLN HE21 H 7.44 0.01 2 627 88 89 GLN HE22 H 6.58 0.01 2 628 88 89 GLN N N 120.5 0.1 1 629 88 89 GLN NE2 N 110.1 0.1 1 630 89 90 ASP H H 8.14 0.01 1 631 89 90 ASP HA H 4.97 0.01 1 632 89 90 ASP HB2 H 2.44 0.01 1 633 89 90 ASP HB3 H 2.44 0.01 1 634 89 90 ASP N N 125.8 0.1 1 635 90 91 GLY H H 8.22 0.01 1 636 90 91 GLY HA2 H 4.41 0.01 2 637 90 91 GLY HA3 H 3.94 0.01 2 638 90 91 GLY N N 110.6 0.1 1 639 91 92 PRO HA H 4.43 0.01 1 640 91 92 PRO HB2 H 2.13 0.01 1 641 91 92 PRO HB3 H 2.13 0.01 1 642 91 92 PRO HG2 H 2.42 0.01 2 643 91 92 PRO HG3 H 1.97 0.01 2 644 91 92 PRO HD2 H 3.85 0.01 2 645 91 92 PRO HD3 H 3.67 0.01 2 646 92 93 ASN H H 8.27 0.01 1 647 92 93 ASN HA H 5.02 0.01 1 648 92 93 ASN HB2 H 3.29 0.01 2 649 92 93 ASN HB3 H 3.16 0.01 2 650 92 93 ASN HD21 H 6.98 0.01 2 651 92 93 ASN HD22 H 6.53 0.01 2 652 92 93 ASN N N 112.1 0.1 1 653 92 93 ASN ND2 N 109.2 0.1 1 654 93 94 LYS H H 7.08 0.01 1 655 93 94 LYS HA H 5.73 0.01 1 656 93 94 LYS HB2 H 2.03 0.01 2 657 93 94 LYS HB3 H 1.72 0.01 2 658 93 94 LYS HG2 H 1.38 0.01 2 659 93 94 LYS HG3 H 1.09 0.01 2 660 93 94 LYS HD2 H 1.68 0.01 1 661 93 94 LYS HD3 H 1.68 0.01 1 662 93 94 LYS HE2 H 2.92 0.01 2 663 93 94 LYS HE3 H 2.84 0.01 2 664 93 94 LYS N N 118.8 0.1 1 665 94 95 LEU H H 8.77 0.01 1 666 94 95 LEU HA H 5.30 0.01 1 667 94 95 LEU HB2 H 1.76 0.01 2 668 94 95 LEU HB3 H 1.73 0.01 2 669 94 95 LEU HG H 1.38 0.01 1 670 94 95 LEU HD1 H 0.86 0.01 2 671 94 95 LEU HD2 H 0.77 0.01 2 672 94 95 LEU N N 121.2 0.1 1 673 95 96 VAL H H 9.71 0.01 1 674 95 96 VAL HA H 4.22 0.01 1 675 95 96 VAL HB H 2.06 0.01 1 676 95 96 VAL HG1 H 0.89 0.01 2 677 95 96 VAL HG2 H 0.83 0.01 2 678 95 96 VAL N N 127.4 0.1 1 679 96 97 HIS H H 8.99 0.01 1 680 96 97 HIS HA H 5.52 0.01 1 681 96 97 HIS HB2 H 3.86 0.01 2 682 96 97 HIS HB3 H 2.80 0.01 2 683 96 97 HIS HD2 H 6.37 0.01 1 684 96 97 HIS HE1 H 7.59 0.01 1 685 96 97 HIS HE2 H 11.04 0.01 1 686 96 97 HIS N N 131.3 0.1 9 687 97 98 GLU H H 9.44 0.01 1 688 97 98 GLU HA H 4.99 0.01 1 689 97 98 GLU HB2 H 2.07 0.01 2 690 97 98 GLU HB3 H 1.89 0.01 2 691 97 98 GLU HG2 H 2.17 0.01 1 692 97 98 GLU HG3 H 2.17 0.01 1 693 97 98 GLU N N 127.3 0.1 1 694 98 99 GLN H H 8.88 0.01 1 695 98 99 GLN HA H 4.96 0.01 1 696 98 99 GLN HB2 H 2.00 0.01 1 697 98 99 GLN HB3 H 2.00 0.01 1 698 98 99 GLN HG2 H 2.36 0.01 1 699 98 99 GLN HG3 H 2.36 0.01 1 700 98 99 GLN N N 124.4 0.1 1 701 99 100 LYS H H 8.91 0.01 1 702 99 100 LYS HA H 4.41 0.01 1 703 99 100 LYS HB2 H 1.90 0.01 2 704 99 100 LYS HB3 H 1.83 0.01 2 705 99 100 LYS HG2 H 1.39 0.01 1 706 99 100 LYS HG3 H 1.39 0.01 1 707 99 100 LYS HD2 H 1.61 0.01 1 708 99 100 LYS HD3 H 1.61 0.01 1 709 99 100 LYS HE2 H 2.80 0.01 1 710 99 100 LYS HE3 H 2.80 0.01 1 711 99 100 LYS N N 123.1 0.1 1 712 100 101 GLY H H 8.31 0.01 1 713 100 101 GLY HA2 H 4.03 0.01 2 714 100 101 GLY HA3 H 3.94 0.01 2 715 100 101 GLY N N 123.0 0.1 9 716 101 102 ASP H H 8.34 0.01 1 717 101 102 ASP HA H 4.19 0.01 1 718 101 102 ASP HB2 H 2.37 0.01 2 719 101 102 ASP HB3 H 2.33 0.01 2 720 102 103 HIS H H 8.20 0.01 1 721 102 103 HIS HA H 4.93 0.01 1 722 102 103 HIS HB2 H 2.92 0.01 2 723 102 103 HIS HB3 H 2.84 0.01 2 724 102 103 HIS HD2 H 7.16 0.01 1 725 102 103 HIS HE1 H 8.44 0.01 1 726 102 103 HIS N N 115.4 0.1 9 727 103 104 PRO HA H 4.54 0.01 1 728 103 104 PRO HB2 H 2.35 0.01 1 729 103 104 PRO HB3 H 2.35 0.01 1 730 103 104 PRO HG2 H 2.14 0.01 1 731 103 104 PRO HG3 H 2.14 0.01 1 732 103 104 PRO HD2 H 3.63 0.01 2 733 103 104 PRO HD3 H 3.60 0.01 2 734 104 105 THR H H 8.02 0.01 1 735 104 105 THR HA H 5.00 0.01 1 736 104 105 THR HB H 4.00 0.01 1 737 104 105 THR HG2 H 1.03 0.01 1 738 104 105 THR N N 120.8 0.1 1 739 105 106 ILE H H 8.67 0.01 1 740 105 106 ILE HA H 4.97 0.01 1 741 105 106 ILE HB H 1.79 0.01 1 742 105 106 ILE HG2 H 0.82 0.01 1 743 105 106 ILE N N 126.7 0.1 1 744 106 107 ILE H H 9.81 0.01 1 745 106 107 ILE HA H 4.98 0.01 1 746 106 107 ILE HB H 1.63 0.01 1 747 106 107 ILE HG12 H 1.25 0.01 1 748 106 107 ILE HG13 H 1.25 0.01 1 749 106 107 ILE HG2 H 0.61 0.01 1 750 106 107 ILE HD1 H 0.30 0.01 1 751 106 107 ILE N N 127.3 0.1 1 752 107 108 ILE H H 10.05 0.01 1 753 107 108 ILE HA H 4.78 0.01 1 754 107 108 ILE HB H 1.94 0.01 1 755 107 108 ILE HG12 H 1.53 0.01 2 756 107 108 ILE HG13 H 1.12 0.01 2 757 107 108 ILE HG2 H 0.92 0.01 1 758 107 108 ILE HD1 H 0.84 0.01 1 759 107 108 ILE N N 133.9 0.1 1 760 108 109 ARG H H 8.59 0.01 1 761 108 109 ARG HA H 4.68 0.01 9 762 108 109 ARG HB2 H 1.18 0.01 9 763 108 109 ARG HB3 H 1.18 0.01 9 764 108 109 ARG N N 125.0 0.1 1 765 109 110 GLU H H 8.59 0.01 1 766 109 110 GLU HA H 4.85 0.01 1 767 109 110 GLU HB2 H 1.93 0.01 2 768 109 110 GLU HB3 H 1.54 0.01 2 769 109 110 GLU HG2 H 2.04 0.01 1 770 109 110 GLU HG3 H 2.04 0.01 1 771 109 110 GLU N N 123.0 0.1 9 772 110 111 PHE H H 8.77 0.01 1 773 110 111 PHE HA H 4.21 0.01 1 774 110 111 PHE HB2 H 2.37 0.01 2 775 110 111 PHE HB3 H 2.19 0.01 2 776 110 111 PHE HD1 H 7.25 0.01 1 777 110 111 PHE HD2 H 7.25 0.01 1 778 110 111 PHE HE1 H 6.96 0.01 1 779 110 111 PHE HE2 H 6.96 0.01 1 780 110 111 PHE HZ H 6.77 0.01 1 781 110 111 PHE N N 126.3 0.1 1 782 111 112 SER H H 8.31 0.01 1 783 111 112 SER HA H 4.27 0.01 1 784 111 112 SER HB2 H 4.01 0.01 1 785 111 112 SER HB3 H 4.01 0.01 1 786 112 113 LYS H H 9.14 0.01 1 787 112 113 LYS HA H 4.22 0.01 1 788 112 113 LYS HB2 H 2.06 0.01 2 789 112 113 LYS HB3 H 1.97 0.01 2 790 112 113 LYS HG2 H 1.73 0.01 2 791 112 113 LYS HG3 H 1.62 0.01 2 792 112 113 LYS HD2 H 1.83 0.01 1 793 112 113 LYS HD3 H 1.83 0.01 1 794 112 113 LYS HE2 H 3.06 0.01 1 795 112 113 LYS HE3 H 3.06 0.01 1 796 112 113 LYS N N 121.0 0.1 9 797 113 114 GLU H H 8.11 0.01 1 798 113 114 GLU HA H 4.49 0.01 1 799 113 114 GLU HB2 H 2.17 0.01 2 800 113 114 GLU HB3 H 2.03 0.01 2 801 113 114 GLU HG2 H 2.43 0.01 2 802 113 114 GLU HG3 H 2.27 0.01 2 803 113 114 GLU N N 110.8 0.1 1 804 114 115 GLN H H 7.95 0.01 1 805 114 115 GLN HA H 5.37 0.01 1 806 114 115 GLN HB2 H 1.91 0.01 1 807 114 115 GLN HB3 H 1.91 0.01 1 808 114 115 GLN HG2 H 2.16 0.01 1 809 114 115 GLN HG3 H 2.16 0.01 1 810 114 115 GLN N N 115.1 0.1 9 811 115 116 CYS H H 8.73 0.01 1 812 115 116 CYS HA H 4.64 0.01 1 813 115 116 CYS HB2 H -0.47 0.01 1 814 115 116 CYS HB3 H 0.85 0.01 1 815 115 116 CYS HG H 1.51 0.01 1 816 115 116 CYS N N 121.5 0.1 1 817 116 117 VAL H H 8.39 0.01 1 818 116 117 VAL HA H 4.31 0.01 1 819 116 117 VAL HB H 1.92 0.01 1 820 116 117 VAL HG1 H 0.87 0.01 2 821 116 117 VAL HG2 H 0.79 0.01 2 822 116 117 VAL N N 129.0 0.1 9 823 117 118 ILE H H 9.49 0.01 1 824 117 118 ILE HA H 5.32 0.01 1 825 117 118 ILE HB H 2.10 0.01 1 826 117 118 ILE HG12 H 1.53 0.01 2 827 117 118 ILE HG13 H 0.87 0.01 2 828 117 118 ILE HG2 H 0.71 0.01 1 829 117 118 ILE HD1 H 0.51 0.01 1 830 117 118 ILE N N 132.0 0.1 1 831 118 119 THR H H 9.13 0.01 1 832 118 119 THR HA H 4.91 0.01 1 833 118 119 THR HB H 3.89 0.01 1 834 118 119 THR HG2 H 1.08 0.01 1 835 118 119 THR N N 124.7 0.1 1 836 119 120 ILE H H 9.54 0.01 1 837 119 120 ILE HA H 4.50 0.01 1 838 119 120 ILE HB H 2.09 0.01 1 839 119 120 ILE HG2 H 0.71 0.01 1 840 119 120 ILE N N 128.6 0.1 1 841 120 121 LYS H H 9.39 0.01 1 842 120 121 LYS HA H 5.28 0.01 1 843 120 121 LYS HB2 H 1.90 0.01 2 844 120 121 LYS HB3 H 1.68 0.01 2 845 120 121 LYS HG2 H 1.31 0.01 1 846 120 121 LYS HG3 H 1.31 0.01 1 847 120 121 LYS HD2 H 1.65 0.01 1 848 120 121 LYS HD3 H 1.65 0.01 1 849 120 121 LYS HE2 H 2.87 0.01 1 850 120 121 LYS HE3 H 2.87 0.01 1 851 120 121 LYS N N 125.4 0.1 1 852 121 122 LEU H H 9.53 0.01 1 853 121 122 LEU HA H 4.51 0.01 1 854 121 122 LEU HB2 H 1.37 0.01 1 855 121 122 LEU HB3 H 1.37 0.01 1 856 121 122 LEU HG H 1.37 0.01 1 857 121 122 LEU HD1 H 0.57 0.01 1 858 121 122 LEU HD2 H -0.03 0.01 1 859 121 122 LEU N N 125.6 0.1 1 860 122 123 GLY H H 9.08 0.01 1 861 122 123 GLY HA2 H 3.99 0.01 2 862 122 123 GLY HA3 H 3.69 0.01 2 863 122 123 GLY N N 118.2 0.1 9 864 123 124 ASP H H 8.70 0.01 1 865 123 124 ASP HA H 4.62 0.01 1 866 123 124 ASP HB2 H 2.78 0.01 2 867 123 124 ASP HB3 H 2.62 0.01 2 868 124 125 LEU H H 8.17 0.01 1 869 124 125 LEU HA H 4.37 0.01 1 870 124 125 LEU HB2 H 2.16 0.01 2 871 124 125 LEU HB3 H 1.66 0.01 2 872 124 125 LEU HG H 1.62 0.01 1 873 124 125 LEU HD1 H 0.90 0.01 1 874 124 125 LEU HD2 H 0.90 0.01 1 875 124 125 LEU N N 124.7 0.1 1 876 125 126 VAL H H 8.31 0.01 1 877 125 126 VAL HA H 5.09 0.01 1 878 125 126 VAL HB H 1.87 0.01 1 879 125 126 VAL HG1 H 0.85 0.01 2 880 125 126 VAL HG2 H 0.78 0.01 2 881 125 126 VAL N N 126.4 0.1 1 882 126 127 ALA H H 9.52 0.01 1 883 126 127 ALA HA H 5.09 0.01 1 884 126 127 ALA HB H 1.32 0.01 1 885 126 127 ALA N N 131.7 0.1 1 886 127 128 THR H H 8.47 0.01 1 887 127 128 THR HA H 5.50 0.01 1 888 127 128 THR HB H 3.85 0.01 1 889 127 128 THR HG2 H 1.10 0.01 1 890 127 128 THR N N 115.1 0.1 1 891 128 129 ARG H H 9.61 0.01 1 892 128 129 ARG HA H 4.84 0.01 1 893 128 129 ARG HB2 H 1.73 0.01 1 894 128 129 ARG HB3 H 1.73 0.01 1 895 128 129 ARG HG2 H 1.54 0.01 2 896 128 129 ARG N N 122.5 0.1 1 897 129 130 ILE H H 9.06 0.01 1 898 129 130 ILE HA H 4.48 0.01 1 899 129 130 ILE HB H 1.95 0.01 1 900 129 130 ILE HG2 H 0.76 0.01 1 901 130 131 TYR H H 8.87 0.01 1 902 130 131 TYR HA H 4.94 0.01 1 903 130 131 TYR HB2 H 2.96 0.01 2 904 130 131 TYR HB3 H 2.53 0.01 2 905 130 131 TYR HD1 H 6.98 0.01 1 906 130 131 TYR HD2 H 6.98 0.01 1 907 130 131 TYR HE1 H 6.45 0.01 1 908 130 131 TYR HE2 H 6.45 0.01 1 909 130 131 TYR N N 127.4 0.1 1 910 131 132 LYS H H 9.06 0.01 1 911 131 132 LYS HA H 5.10 0.01 1 912 131 132 LYS HB2 H 2.05 0.01 2 913 131 132 LYS HB3 H 1.90 0.01 2 914 131 132 LYS HG2 H 1.51 0.01 1 915 131 132 LYS HG3 H 1.51 0.01 1 916 131 132 LYS HD2 H 1.74 0.01 1 917 131 132 LYS HD3 H 1.74 0.01 1 918 131 132 LYS HE2 H 3.01 0.01 2 919 131 132 LYS HE3 H 2.96 0.01 2 920 131 132 LYS N N 122.3 0.1 1 921 132 133 ALA H H 8.43 0.01 1 922 132 133 ALA HA H 4.45 0.01 1 923 132 133 ALA HB H 1.33 0.01 1 924 132 133 ALA N N 129.1 0.1 1 925 133 134 GLN H H 8.37 0.01 1 926 133 134 GLN HA H 4.25 0.01 1 927 133 134 GLN HB2 H 2.16 0.01 2 928 133 134 GLN HB3 H 1.93 0.01 2 929 133 134 GLN HG2 H 2.34 0.01 2 930 133 134 GLN HG3 H 2.25 0.01 2 931 133 134 GLN HE21 H 7.15 0.01 2 932 133 134 GLN HE22 H 6.88 0.01 2 933 133 134 GLN N N 126.7 0.1 1 934 133 134 GLN NE2 N 112.2 0.1 1 stop_ save_