data_4449 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Intramolecular Dimer Antifreeze Protein RD ; _BMRB_accession_number 4449 _BMRB_flat_file_name bmr4449.str _Entry_type original _Submission_date 1999-11-02 _Accession_date 1999-11-03 _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 Miura Kazunori . . 2 Ohgiya Satoru . . 3 Hoshino Tamotsu . . 4 Nemoto Nobuaki . . 5 Nitta Katsutoshi . . 6 Tsuda Sakae . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 771 "13C chemical shifts" 259 "15N chemical shifts" 140 "coupling constants" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-22 original author . stop_ _Original_release_date 2000-03-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignments of 1H, 13C, and 15N resonances of intramolecular dimer antifreeze protein RD3 ; _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 Miura Kazunori . . 2 Ohgiya Satoru . . 3 Hoshino Tamotsu . . 4 Nemoto Nobuaki . . 5 Nitta Katsutoshi . . 6 Tsuda Sakae . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 16 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 273 _Page_last 274 _Year 2000 _Details . loop_ _Keyword antifreeze 'intramolecular dimer' RD3 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; MEDLINE_UI_code 99353969 J Biochem (Tokyo) 1999 Aug;126(2):387-94 Determination of the solution structure of the N-domain plus linker of antarctic eel pout antifreeze protein RD3. Miura K, Ohgiya S, Hoshino T, Nemoto N, Odaira M, Nitta K, Tsuda S ; _Citation_title 'Determination of the solution structure of the N-domain plus linker of Antarctic eel pout antifreeze protein RD3.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10423534 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miura K. . . 2 Ohgiya S. . . 3 Hoshino T. . . 4 Nemoto N. . . 5 Odaira M. . . 6 Nitta K. . . 7 Tsuda S. . . stop_ _Journal_abbreviation 'J. Biochem.' _Journal_name_full 'Journal of biochemistry' _Journal_volume 126 _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 387 _Page_last 394 _Year 1999 _Details ; RD3, a new antifreeze protein (AFP) extracted from antarctic eel pout is a single polypeptide divided into homologous N-terminal (residues Asn(1)-Glu(64)) and C-terminal (residues Ser(74)-Glu(134)) domains, each of which has a high sequence identity with Type III AFP. A 9-residue linker (-D(65)GTTSPGLK(73)-) connects these two domains in tandem and is thought to play a significant role in defining the nature of the intact molecule. The present paper shows for the first time the solution structure and preliminary (15)N-NMR backbone dynamics data of the N-domain plus the linker of recombinant RD3 protein (RD3-Nl: residues 1-73) by employing homo- and heteronuclear multidimensional NMR spectroscopy. Forty converged structures of RD3-Nl were successfully calculated by using a total of 958 NMR-derived structural restraints. It was found that the N-domain of RD3-Nl has a globular form comprising six beta-strands, three type III turns, and several loops, which stabilize a flat, ice-binding site formed on one side of this domain. Further, the linker portion appears to have a definitive structure, which is independent of the globular N-domain. This definitive linker is roughly divided into two short strands, -D(65)GTTSP(70)- and -G(71)LK(73)-, which are bent around -T(67)TSPG(71)- at an angle of approximately 60 degrees. This bending motif of the linker may function to orient the two ice-binding sites of the N- and C-domains of RD3 in the same direction, leading to their simultaneous interactions with the ice crystal surface. ; save_ ################################## # Molecular system description # ################################## save_RD3 _Saveframe_category molecular_system _Mol_system_name 'antifreeze protein type III intramolecular dimer RD3' _Abbreviation_common RD3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RD3 $AFP_type_III stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'intramolecular dimer' _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function ; ice growth inhibitor thermal hysteresis protein ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AFP_type_III _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'antifreeze protein type III' _Name_variant RD3 _Abbreviation_common 'AFP type III' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; NKASVVANQLIPINTALTLI MMKAEVVTPMGIPAEEIPNL VGMQVNRAVPLGTTLMPDMV KNYEDGTTSPGLKSVVANQL IPINTALTLVMMKAEEVSPK GIPSEEISKLVGMQVNRAVY LDQTLMPDMVKNYE ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 LYS 3 ALA 4 SER 5 VAL 6 VAL 7 ALA 8 ASN 9 GLN 10 LEU 11 ILE 12 PRO 13 ILE 14 ASN 15 THR 16 ALA 17 LEU 18 THR 19 LEU 20 ILE 21 MET 22 MET 23 LYS 24 ALA 25 GLU 26 VAL 27 VAL 28 THR 29 PRO 30 MET 31 GLY 32 ILE 33 PRO 34 ALA 35 GLU 36 GLU 37 ILE 38 PRO 39 ASN 40 LEU 41 VAL 42 GLY 43 MET 44 GLN 45 VAL 46 ASN 47 ARG 48 ALA 49 VAL 50 PRO 51 LEU 52 GLY 53 THR 54 THR 55 LEU 56 MET 57 PRO 58 ASP 59 MET 60 VAL 61 LYS 62 ASN 63 TYR 64 GLU 65 ASP 66 GLY 67 THR 68 THR 69 SER 70 PRO 71 GLY 72 LEU 73 LYS 74 SER 75 VAL 76 VAL 77 ALA 78 ASN 79 GLN 80 LEU 81 ILE 82 PRO 83 ILE 84 ASN 85 THR 86 ALA 87 LEU 88 THR 89 LEU 90 VAL 91 MET 92 MET 93 LYS 94 ALA 95 GLU 96 GLU 97 VAL 98 SER 99 PRO 100 LYS 101 GLY 102 ILE 103 PRO 104 SER 105 GLU 106 GLU 107 ILE 108 SER 109 LYS 110 LEU 111 VAL 112 GLY 113 MET 114 GLN 115 VAL 116 ASN 117 ARG 118 ALA 119 VAL 120 TYR 121 LEU 122 ASP 123 GLN 124 THR 125 LEU 126 MET 127 PRO 128 ASP 129 MET 130 VAL 131 LYS 132 ASN 133 TYR 134 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 4450 "antifreeze protein type III" 100.00 134 100.00 100.00 2.10e-87 PDB 1C89 "Nmr Structure Of Intramolecular Dimer Antifreeze Protein Rd3, 40 Sa Structures" 100.00 134 100.00 100.00 2.10e-87 PDB 1C8A "Nmr Structure Of Intramolecular Dimer Antifreeze Protein Rd3, 40 Sa Structures" 100.00 134 100.00 100.00 2.10e-87 PRF 2109220B "antifreeze peptide:ISOTYPE=RD3 [Lycodichthys dearborni]" 100.00 134 100.00 100.00 2.10e-87 SP P35753 "RecName: Full=Ice-structuring protein RD3; Short=ISP RD3; AltName: Full=Antifreeze peptide RD3" 100.00 134 100.00 100.00 2.10e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AFP_type_III 'Antarctic eelpout' 8195 Eukaryota Metazoa Austrolycichthys brachycephalus 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 $AFP_type_III 'recombinant technology' 'E. coli' Escherichia coli JM105 plasmid pkk223-3UC 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 $AFP_type_III 1.0 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AFP_type_III 1.0 mM '[U-90% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AFP_type_III 1.0 mM '[U-95% 13C; U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.6 loop_ _Task 'data processing' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.0.4 loop_ _Task assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 0.001 M pH 6.8 0.1 n/a temperature 277 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name RD3 _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 ASN H H 8.40 0.03 1 2 . 1 ASN HA H 4.82 0.03 1 3 . 1 ASN HB2 H 2.73 0.03 1 4 . 1 ASN HB3 H 2.96 0.03 1 5 . 1 ASN HD21 H 7.10 0.03 1 6 . 1 ASN HD22 H 7.66 0.03 1 7 . 1 ASN CA C 53.09 0.50 1 8 . 1 ASN CB C 39.11 0.50 1 9 . 1 ASN N N 113.03 0.25 1 10 . 1 ASN ND2 N 113.69 0.25 1 11 . 2 LYS H H 8.38 0.03 1 12 . 2 LYS HA H 4.42 0.03 1 13 . 2 LYS HB2 H 2.09 0.03 1 14 . 2 LYS HB3 H 2.09 0.03 1 15 . 2 LYS HD2 H 1.82 0.03 1 16 . 2 LYS HD3 H 1.82 0.03 1 17 . 2 LYS HG2 H 1.54 0.03 1 18 . 2 LYS HG3 H 1.60 0.03 1 19 . 2 LYS HE2 H 3.08 0.03 1 20 . 2 LYS HE3 H 3.08 0.03 1 21 . 2 LYS CA C 56.02 0.50 1 22 . 2 LYS CB C 32.99 0.50 1 23 . 2 LYS N N 120.88 0.25 1 24 . 3 ALA H H 8.82 0.03 1 25 . 3 ALA HA H 4.33 0.03 1 26 . 3 ALA HB H 1.31 0.03 1 27 . 3 ALA CA C 52.33 0.50 1 28 . 3 ALA CB C 19.78 0.50 1 29 . 3 ALA N N 124.52 0.25 1 30 . 4 SER H H 9.05 0.03 1 31 . 4 SER HA H 5.45 0.03 1 32 . 4 SER HB2 H 3.70 0.03 1 33 . 4 SER HB3 H 3.70 0.03 1 34 . 4 SER CA C 57.96 0.50 1 35 . 4 SER CB C 66.88 0.50 1 36 . 4 SER N N 119.36 0.25 1 37 . 5 VAL H H 8.40 0.03 1 38 . 5 VAL HA H 4.17 0.03 1 39 . 5 VAL HB H 1.93 0.03 1 40 . 5 VAL HG1 H 0.83 0.03 1 41 . 5 VAL HG2 H 0.83 0.03 1 42 . 5 VAL CA C 63.60 0.50 1 43 . 5 VAL CB C 31.91 0.50 1 44 . 5 VAL N N 122.15 0.25 1 45 . 6 VAL H H 9.28 0.03 1 46 . 6 VAL HA H 4.61 0.03 1 47 . 6 VAL HB H 1.57 0.03 1 48 . 6 VAL HG2 H 0.84 0.03 1 49 . 6 VAL HG1 H 0.73 0.03 1 50 . 6 VAL CA C 59.88 0.50 1 51 . 6 VAL CB C 35.49 0.50 1 52 . 6 VAL N N 128.00 0.25 1 53 . 7 ALA H H 8.43 0.03 1 54 . 7 ALA HA H 4.56 0.03 1 55 . 7 ALA HB H 1.72 0.03 1 56 . 7 ALA CA C 53.16 0.50 1 57 . 7 ALA CB C 19.29 0.50 1 58 . 7 ALA N N 127.76 0.25 1 59 . 8 ASN H H 9.19 0.03 1 60 . 8 ASN HA H 4.78 0.03 1 61 . 8 ASN HB2 H 2.69 0.03 1 62 . 8 ASN HB3 H 2.69 0.03 1 63 . 8 ASN HD21 H 7.00 0.03 1 64 . 8 ASN HD22 H 7.77 0.03 1 65 . 8 ASN CA C 52.21 0.50 1 66 . 8 ASN CB C 40.68 0.50 1 67 . 8 ASN N N 126.11 0.25 1 68 . 8 ASN ND2 N 113.62 0.25 1 69 . 9 GLN H H 7.84 0.03 1 70 . 9 GLN HA H 4.44 0.03 1 71 . 9 GLN HB2 H 1.88 0.03 1 72 . 9 GLN HB3 H 2.02 0.03 1 73 . 9 GLN HG2 H 2.14 0.03 1 74 . 9 GLN HG3 H 2.32 0.03 1 75 . 9 GLN HE21 H 6.94 0.03 1 76 . 9 GLN HE22 H 7.51 0.03 1 77 . 9 GLN CA C 53.35 0.50 1 78 . 9 GLN CB C 32.84 0.50 1 79 . 9 GLN N N 112.30 0.25 1 80 . 9 GLN NE2 N 111.98 0.25 1 81 . 10 LEU H H 8.47 0.03 1 82 . 10 LEU HA H 4.76 0.03 1 83 . 10 LEU HB2 H 1.71 0.03 1 84 . 10 LEU HB3 H 1.71 0.03 1 85 . 10 LEU HG H 1.29 0.03 1 86 . 10 LEU HD1 H 0.80 0.03 1 87 . 10 LEU HD2 H 0.84 0.03 1 88 . 10 LEU CA C 56.15 0.50 1 89 . 10 LEU CB C 40.51 0.50 1 90 . 10 LEU N N 120.84 0.25 1 91 . 11 ILE H H 9.36 0.03 1 92 . 11 ILE HA H 4.62 0.03 1 93 . 11 ILE HB H 2.03 0.03 1 94 . 11 ILE HG12 H 1.12 0.03 1 95 . 11 ILE HG13 H 1.12 0.03 1 96 . 11 ILE HG2 H 0.94 0.03 1 97 . 11 ILE CA C 59.21 0.50 1 98 . 11 ILE CB C 41.17 0.50 1 99 . 11 ILE N N 134.31 0.25 1 100 . 12 PRO HA H 4.48 0.03 1 101 . 12 PRO HB2 H 1.71 0.03 1 102 . 12 PRO HB3 H 2.42 0.03 1 103 . 12 PRO HG2 H 1.79 0.03 1 104 . 12 PRO HG3 H 1.79 0.03 1 105 . 12 PRO CA C 61.89 0.50 1 106 . 12 PRO CB C 32.56 0.50 1 107 . 13 ILE H H 8.46 0.03 1 108 . 13 ILE HA H 3.42 0.03 1 109 . 13 ILE HB H 1.74 0.03 1 110 . 13 ILE HG2 H 0.97 0.03 1 111 . 13 ILE HD1 H 0.90 0.03 1 112 . 13 ILE CA C 63.65 0.50 1 113 . 13 ILE CB C 38.92 0.50 1 114 . 13 ILE N N 121.52 0.25 1 115 . 14 ASN H H 7.56 0.03 1 116 . 14 ASN HA H 4.57 0.03 1 117 . 14 ASN HB2 H 3.06 0.03 1 118 . 14 ASN HB3 H 3.11 0.03 1 119 . 14 ASN HD21 H 7.18 0.03 1 120 . 14 ASN HD22 H 7.92 0.03 1 121 . 14 ASN CA C 55.45 0.50 1 122 . 14 ASN CB C 37.09 0.50 1 123 . 14 ASN N N 117.63 0.25 1 124 . 14 ASN ND2 N 117.02 0.25 1 125 . 15 THR H H 7.53 0.03 1 126 . 15 THR HA H 4.07 0.03 1 127 . 15 THR HB H 3.94 0.03 1 128 . 15 THR HG2 H 1.22 0.03 1 129 . 15 THR HG1 H 5.46 0.03 0 130 . 15 THR CA C 64.28 0.50 1 131 . 15 THR CB C 69.71 0.50 1 132 . 15 THR N N 117.36 0.25 1 133 . 16 ALA H H 8.62 0.03 1 134 . 16 ALA HA H 4.35 0.03 1 135 . 16 ALA HB H 1.28 0.03 1 136 . 16 ALA CA C 50.93 0.50 1 137 . 16 ALA CB C 18.53 0.50 1 138 . 16 ALA N N 128.71 0.25 1 139 . 17 LEU H H 9.28 0.03 1 140 . 17 LEU HA H 4.63 0.03 1 141 . 17 LEU HB2 H 2.27 0.03 1 142 . 17 LEU HB3 H 2.27 0.03 1 143 . 17 LEU HG H 1.97 0.03 1 144 . 17 LEU HD1 H 1.07 0.03 1 145 . 17 LEU HD2 H 0.94 0.03 1 146 . 17 LEU CA C 56.02 0.50 1 147 . 17 LEU CB C 42.82 0.50 1 148 . 17 LEU N N 125.52 0.25 1 149 . 18 THR H H 8.11 0.03 1 150 . 18 THR HA H 4.71 0.03 1 151 . 18 THR HB H 4.57 0.03 1 152 . 18 THR HG2 H 1.30 0.03 1 153 . 18 THR CA C 59.08 0.50 1 154 . 18 THR CB C 71.17 0.50 1 155 . 18 THR N N 114.55 0.25 1 156 . 19 LEU H H 8.93 0.03 1 157 . 19 LEU HA H 3.85 0.03 1 158 . 19 LEU HB2 H 1.58 0.03 1 159 . 19 LEU HB3 H 1.75 0.03 1 160 . 19 LEU HD1 H 0.95 0.03 1 161 . 19 LEU HG H 1.74 0.03 1 162 . 19 LEU HD2 H 0.82 0.03 1 163 . 19 LEU CA C 58.85 0.50 1 164 . 19 LEU CB C 42.25 0.50 1 165 . 19 LEU N N 121.15 0.25 1 166 . 20 ILE H H 7.74 0.03 1 167 . 20 ILE HA H 4.26 0.03 1 168 . 20 ILE HB H 1.97 0.03 1 169 . 20 ILE HG12 H 1.35 0.03 1 170 . 20 ILE HG13 H 1.40 0.03 1 171 . 20 ILE HG2 H 0.83 0.03 1 172 . 20 ILE HD1 H 0.95 0.03 1 173 . 20 ILE CA C 61.94 0.50 1 174 . 20 ILE CB C 38.33 0.50 1 175 . 20 ILE N N 113.47 0.25 1 176 . 21 MET H H 7.64 0.03 1 177 . 21 MET HA H 4.03 0.03 1 178 . 21 MET HB2 H 2.90 0.03 1 179 . 21 MET HB3 H 2.47 0.03 1 180 . 21 MET HG2 H 2.23 0.03 1 181 . 21 MET HG3 H 2.23 0.03 1 182 . 21 MET CA C 58.08 0.50 1 183 . 21 MET CB C 33.21 0.50 1 184 . 21 MET N N 118.58 0.25 1 185 . 22 MET H H 7.76 0.03 1 186 . 22 MET HA H 4.88 0.03 1 187 . 22 MET HB2 H 1.76 0.03 1 188 . 22 MET HB3 H 1.96 0.03 1 189 . 22 MET HG2 H 2.31 0.03 1 190 . 22 MET HG3 H 2.31 0.03 1 191 . 22 MET CA C 55.36 0.50 1 192 . 22 MET CB C 38.73 0.50 1 193 . 22 MET N N 118.22 0.25 1 194 . 23 LYS H H 9.13 0.03 1 195 . 23 LYS HA H 4.76 0.03 1 196 . 23 LYS HB2 H 2.03 0.03 1 197 . 23 LYS HB3 H 2.03 0.03 1 198 . 23 LYS HG2 H 1.63 0.03 1 199 . 23 LYS HG3 H 1.73 0.03 1 200 . 23 LYS HD2 H 1.81 0.03 1 201 . 23 LYS HD3 H 1.81 0.03 1 202 . 23 LYS HE2 H 2.90 0.03 1 203 . 23 LYS HE3 H 2.90 0.03 1 204 . 23 LYS CA C 54.30 0.50 1 205 . 23 LYS CB C 35.82 0.50 1 206 . 23 LYS N N 121.14 0.25 1 207 . 24 ALA H H 8.54 0.03 1 208 . 24 ALA HA H 5.22 0.03 1 209 . 24 ALA HB H 1.19 0.03 1 210 . 24 ALA CA C 50.32 0.50 1 211 . 24 ALA CB C 21.18 0.50 1 212 . 24 ALA N N 124.75 0.25 1 213 . 25 GLU H H 9.04 0.03 1 214 . 25 GLU HA H 4.62 0.03 1 215 . 25 GLU HB2 H 1.77 0.03 1 216 . 25 GLU HB3 H 1.91 0.03 1 217 . 25 GLU HG2 H 2.13 0.03 1 218 . 25 GLU CA C 55.54 0.50 1 219 . 25 GLU CB C 34.90 0.50 1 220 . 25 GLU N N 123.48 0.25 1 221 . 26 VAL H H 9.21 0.03 1 222 . 26 VAL HA H 4.05 0.03 1 223 . 26 VAL HB H 2.10 0.03 1 224 . 26 VAL HG1 H 0.81 0.03 1 225 . 26 VAL HG2 H 0.89 0.03 1 226 . 26 VAL CA C 64.57 0.50 1 227 . 26 VAL CB C 29.96 0.50 1 228 . 26 VAL N N 127.35 0.25 1 229 . 27 VAL H H 8.59 0.03 1 230 . 27 VAL HA H 4.76 0.03 1 231 . 27 VAL HB H 2.09 0.03 1 232 . 27 VAL HG1 H 0.78 0.03 1 233 . 27 VAL HG2 H 0.90 0.03 1 234 . 27 VAL CA C 59.55 0.50 1 235 . 27 VAL CB C 36.43 0.50 1 236 . 27 VAL N N 124.67 0.25 1 237 . 28 THR H H 8.44 0.03 1 238 . 28 THR HA H 4.38 0.03 1 239 . 28 THR HB H 3.94 0.03 1 240 . 28 THR HG2 H 1.21 0.03 1 241 . 28 THR CA C 59.14 0.50 1 242 . 28 THR CB C 71.48 0.50 1 243 . 28 THR N N 117.67 0.25 1 244 . 29 PRO HA H 4.77 0.03 1 245 . 29 PRO HB2 H 2.13 0.03 1 246 . 29 PRO HB3 H 2.50 0.03 1 247 . 29 PRO HG2 H 1.80 0.03 1 248 . 29 PRO HG3 H 1.99 0.03 1 249 . 29 PRO HD2 H 3.52 0.03 1 250 . 29 PRO HD3 H 3.67 0.03 1 251 . 29 PRO CA C 62.68 0.50 1 252 . 29 PRO CB C 34.92 0.50 1 253 . 30 MET H H 8.65 0.03 1 254 . 30 MET HA H 4.11 0.03 1 255 . 30 MET HB2 H 2.01 0.03 1 256 . 30 MET HB3 H 2.18 0.03 1 257 . 30 MET HG2 H 2.84 0.03 1 258 . 30 MET HG3 H 2.84 0.03 1 259 . 30 MET HE H 1.17 0.03 1 260 . 30 MET CA C 56.53 0.50 1 261 . 30 MET CB C 33.34 0.50 1 262 . 30 MET N N 120.34 0.25 1 263 . 31 GLY H H 8.48 0.03 1 264 . 31 GLY HA2 H 3.50 0.03 1 265 . 31 GLY HA3 H 5.03 0.03 1 266 . 31 GLY CA C 45.02 0.50 1 267 . 31 GLY N N 112.73 0.25 1 268 . 32 ILE H H 8.68 0.03 1 269 . 32 ILE HA H 4.05 0.03 1 270 . 32 ILE HB H 1.31 0.03 1 271 . 32 ILE HG12 H 1.16 0.03 1 272 . 32 ILE HG13 H 1.04 0.03 1 273 . 32 ILE HD1 H 0.17 0.03 1 274 . 32 ILE HG2 H 0.57 0.03 1 275 . 32 ILE CA C 61.29 0.50 1 276 . 32 ILE N N 127.40 0.25 1 277 . 33 PRO HA H 4.60 0.03 1 278 . 33 PRO HB2 H 2.06 0.03 1 279 . 33 PRO HB3 H 2.59 0.03 1 280 . 33 PRO CA C 63.42 0.50 1 281 . 33 PRO CB C 32.89 0.50 1 282 . 34 ALA H H 8.51 0.03 1 283 . 34 ALA HA H 3.90 0.03 1 284 . 34 ALA HB H 1.25 0.03 1 285 . 34 ALA CA C 54.65 0.50 1 286 . 34 ALA CB C 18.97 0.50 1 287 . 34 ALA N N 125.05 0.25 1 288 . 35 GLU H H 9.54 0.03 1 289 . 35 GLU HA H 4.08 0.03 1 290 . 35 GLU HB2 H 2.10 0.03 1 291 . 35 GLU HB3 H 2.10 0.03 1 292 . 35 GLU HG2 H 2.37 0.03 1 293 . 35 GLU HG3 H 2.41 0.03 1 294 . 35 GLU CA C 59.33 0.50 1 295 . 35 GLU CB C 28.75 0.50 1 296 . 35 GLU N N 119.78 0.25 1 297 . 36 GLU H H 8.23 0.03 1 298 . 36 GLU HA H 4.39 0.03 1 299 . 36 GLU HB2 H 2.05 0.03 1 300 . 36 GLU HB3 H 2.05 0.03 1 301 . 36 GLU HG2 H 2.44 0.03 1 302 . 36 GLU HG3 H 2.25 0.03 1 303 . 36 GLU CA C 56.31 0.50 1 304 . 36 GLU CB C 29.52 0.50 1 305 . 36 GLU N N 116.63 0.25 1 306 . 37 ILE H H 7.60 0.03 1 307 . 37 ILE HA H 3.71 0.03 1 308 . 37 ILE HB H 1.92 0.03 1 309 . 37 ILE HG12 H 1.26 0.03 1 310 . 37 ILE HG13 H 1.26 0.03 1 311 . 37 ILE HG2 H 0.84 0.03 1 312 . 37 ILE HD1 H 0.87 0.03 1 313 . 37 ILE CA C 69.14 0.50 1 314 . 37 ILE CB C 36.56 0.50 1 315 . 37 ILE N N 120.69 0.25 1 316 . 38 PRO HA H 4.22 0.03 1 317 . 38 PRO HB2 H 1.80 0.03 1 318 . 38 PRO HB3 H 2.35 0.03 1 319 . 38 PRO HG2 H 2.01 0.03 1 320 . 38 PRO HG3 H 2.01 0.03 1 321 . 38 PRO HD2 H 3.70 0.03 1 322 . 38 PRO HD3 H 3.52 0.03 1 323 . 38 PRO CA C 65.80 0.50 1 324 . 38 PRO CB C 30.89 0.50 1 325 . 39 ASN H H 7.60 0.03 1 326 . 39 ASN HA H 4.65 0.03 1 327 . 39 ASN HB2 H 3.03 0.03 1 328 . 39 ASN HB3 H 3.03 0.03 1 329 . 39 ASN HD21 H 7.03 0.03 1 330 . 39 ASN HD22 H 8.12 0.03 1 331 . 39 ASN CA C 54.11 0.50 1 332 . 39 ASN CB C 38.48 0.50 1 333 . 39 ASN N N 114.93 0.25 1 334 . 39 ASN ND2 N 114.85 0.25 1 335 . 40 LEU H H 7.84 0.03 1 336 . 40 LEU HA H 4.26 0.03 1 337 . 40 LEU HB2 H 1.76 0.03 1 338 . 40 LEU HB3 H 1.76 0.03 1 339 . 40 LEU HG H 1.44 0.03 1 340 . 40 LEU HD1 H 0.84 0.03 1 341 . 40 LEU HD2 H 0.81 0.03 1 342 . 40 LEU CA C 55.37 0.50 1 343 . 40 LEU CB C 43.08 0.50 1 344 . 40 LEU N N 120.50 0.25 1 345 . 41 VAL H H 6.72 0.03 1 346 . 41 VAL HA H 3.27 0.03 1 347 . 41 VAL HB H 1.98 0.03 1 348 . 41 VAL HG1 H 1.01 0.03 1 349 . 41 VAL HG2 H 1.02 0.03 1 350 . 41 VAL CA C 65.28 0.50 1 351 . 41 VAL CB C 31.37 0.50 1 352 . 41 VAL N N 117.74 0.25 1 353 . 42 GLY H H 9.45 0.03 1 354 . 42 GLY HA2 H 3.62 0.03 1 355 . 42 GLY HA3 H 4.51 0.03 1 356 . 42 GLY CA C 45.16 0.50 1 357 . 42 GLY N N 117.44 0.25 1 358 . 43 MET H H 8.58 0.03 1 359 . 43 MET HA H 4.51 0.03 1 360 . 43 MET HB2 H 2.25 0.03 1 361 . 43 MET HB3 H 2.25 0.03 1 362 . 43 MET HG2 H 2.43 0.03 1 363 . 43 MET HG3 H 2.70 0.03 1 364 . 43 MET HE H 0.98 0.03 1 365 . 43 MET CA C 56.59 0.50 1 366 . 43 MET CB C 32.97 0.50 1 367 . 43 MET N N 122.12 0.25 1 368 . 44 GLN H H 8.97 0.03 1 369 . 44 GLN HA H 5.32 0.03 1 370 . 44 GLN HB2 H 1.77 0.03 1 371 . 44 GLN HB3 H 1.77 0.03 1 372 . 44 GLN HG2 H 2.28 0.03 1 373 . 44 GLN HG3 H 2.10 0.03 1 374 . 44 GLN HE21 H 6.92 0.03 1 375 . 44 GLN HE22 H 7.61 0.03 1 376 . 44 GLN CA C 54.34 0.50 1 377 . 44 GLN CB C 32.40 0.50 1 378 . 44 GLN N N 118.95 0.25 1 379 . 44 GLN NE2 N 112.22 0.25 1 380 . 45 VAL H H 7.64 0.03 1 381 . 45 VAL HA H 5.38 0.03 1 382 . 45 VAL HB H 2.53 0.03 1 383 . 45 VAL HG1 H 1.02 0.03 1 384 . 45 VAL HG2 H 1.12 0.03 1 385 . 45 VAL CA C 59.83 0.50 1 386 . 45 VAL CB C 33.60 0.50 1 387 . 45 VAL N N 111.58 0.25 1 388 . 46 ASN H H 8.64 0.03 1 389 . 46 ASN HA H 4.70 0.03 1 390 . 46 ASN HB2 H 2.44 0.03 1 391 . 46 ASN HB3 H 3.27 0.03 1 392 . 46 ASN HD21 H 7.34 0.03 1 393 . 46 ASN HD22 H 7.40 0.03 1 394 . 46 ASN CA C 52.03 0.50 1 395 . 46 ASN CB C 39.36 0.50 1 396 . 46 ASN N N 119.03 0.25 1 397 . 46 ASN ND2 N 112.44 0.25 1 398 . 47 ARG H H 7.89 0.03 1 399 . 47 ARG HA H 4.42 0.03 1 400 . 47 ARG HB2 H 1.87 0.03 1 401 . 47 ARG HB3 H 2.11 0.03 1 402 . 47 ARG HG2 H 1.45 0.03 1 403 . 47 ARG HG3 H 1.61 0.03 1 404 . 47 ARG HD2 H 3.22 0.03 1 405 . 47 ARG HD3 H 3.22 0.03 1 406 . 47 ARG HE H 7.22 0.03 0 407 . 47 ARG CA C 53.58 0.50 1 408 . 47 ARG CB C 31.89 0.50 1 409 . 47 ARG N N 115.56 0.25 1 410 . 47 ARG NE N 114.62 0.25 1 411 . 48 ALA H H 8.59 0.03 1 412 . 48 ALA HA H 4.77 0.03 1 413 . 48 ALA HB H 1.34 0.03 1 414 . 48 ALA CA C 52.12 0.50 1 415 . 48 ALA CB C 18.12 0.50 1 416 . 48 ALA N N 121.11 0.25 1 417 . 49 VAL H H 9.34 0.03 1 418 . 49 VAL HA H 4.50 0.03 1 419 . 49 VAL HB H 2.28 0.03 1 420 . 49 VAL HG1 H 0.93 0.03 1 421 . 49 VAL HG2 H 1.06 0.03 1 422 . 49 VAL CA C 59.63 0.50 1 423 . 49 VAL CB C 33.94 0.50 1 424 . 49 VAL N N 125.74 0.25 1 425 . 50 PRO HA H 4.33 0.03 1 426 . 50 PRO HB2 H 1.69 0.03 1 427 . 50 PRO HB3 H 1.69 0.03 1 428 . 50 PRO HG2 H 2.36 0.03 1 429 . 50 PRO HG3 H 2.36 0.03 1 430 . 50 PRO CA C 62.50 0.50 1 431 . 50 PRO CB C 32.56 0.50 1 432 . 51 LEU H H 8.31 0.03 1 433 . 51 LEU HA H 3.42 0.03 1 434 . 51 LEU HB2 H 1.60 0.03 1 435 . 51 LEU HB3 H 1.60 0.03 1 436 . 51 LEU HG H 1.33 0.03 1 437 . 51 LEU HD1 H 0.72 0.03 1 438 . 51 LEU HD2 H 0.83 0.03 1 439 . 51 LEU CA C 57.92 0.50 1 440 . 51 LEU CB C 42.74 0.50 1 441 . 51 LEU N N 125.05 0.25 1 442 . 52 GLY H H 8.86 0.03 1 443 . 52 GLY HA2 H 3.61 0.03 1 444 . 52 GLY HA3 H 4.26 0.03 1 445 . 52 GLY CA C 45.38 0.50 1 446 . 52 GLY N N 115.65 0.25 1 447 . 53 THR H H 7.87 0.03 1 448 . 53 THR HA H 4.27 0.03 1 449 . 53 THR HB H 4.13 0.03 1 450 . 53 THR HG1 H 5.85 0.03 0 451 . 53 THR HG2 H 1.31 0.03 1 452 . 53 THR CA C 63.34 0.50 1 453 . 53 THR CB C 69.46 0.50 1 454 . 53 THR N N 119.58 0.25 1 455 . 54 THR H H 8.93 0.03 1 456 . 54 THR HA H 4.30 0.03 1 457 . 54 THR HB H 4.00 0.03 1 458 . 54 THR HG1 H 6.15 0.03 0 459 . 54 THR HG2 H 1.17 0.03 1 460 . 54 THR CA C 63.45 0.50 1 461 . 54 THR CB C 68.94 0.50 1 462 . 54 THR N N 125.48 0.25 1 463 . 55 LEU H H 9.16 0.03 1 464 . 55 LEU HA H 4.41 0.03 1 465 . 55 LEU HB2 H 1.57 0.03 1 466 . 55 LEU HB3 H 1.13 0.03 1 467 . 55 LEU HG H 1.41 0.03 1 468 . 55 LEU HD1 H 0.82 0.03 1 469 . 55 LEU HD2 H 0.68 0.03 1 470 . 55 LEU CA C 55.42 0.50 1 471 . 55 LEU CB C 42.29 0.50 1 472 . 55 LEU N N 131.93 0.25 1 473 . 56 MET H H 7.91 0.03 1 474 . 56 MET HA H 5.12 0.03 1 475 . 56 MET HB2 H 1.89 0.03 1 476 . 56 MET HB3 H 2.26 0.03 1 477 . 56 MET HG2 H 2.63 0.03 1 478 . 56 MET HG3 H 2.94 0.03 1 479 . 56 MET HE H 2.17 0.03 1 480 . 56 MET CA C 51.26 0.50 1 481 . 56 MET CB C 32.23 0.50 1 482 . 56 MET N N 126.60 0.25 1 483 . 57 PRO HA H 3.70 0.03 1 484 . 57 PRO HB2 H 2.09 0.03 1 485 . 57 PRO HB3 H 2.09 0.03 1 486 . 57 PRO HG2 H 2.46 0.03 1 487 . 57 PRO HG3 H 2.46 0.03 1 488 . 57 PRO CA C 66.05 0.50 1 489 . 58 ASP H H 7.96 0.03 1 490 . 58 ASP HA H 4.50 0.03 1 491 . 58 ASP HB2 H 2.93 0.03 1 492 . 58 ASP HB3 H 2.66 0.03 1 493 . 58 ASP CA C 54.64 0.50 1 494 . 58 ASP CB C 39.83 0.50 1 495 . 58 ASP N N 110.85 0.25 1 496 . 59 MET H H 8.16 0.03 1 497 . 59 MET HA H 4.58 0.03 1 498 . 59 MET HB2 H 2.13 0.03 1 499 . 59 MET HB3 H 2.21 0.03 1 500 . 59 MET HG2 H 2.33 0.03 1 501 . 59 MET HG3 H 2.71 0.03 1 502 . 59 MET HE H 1.87 0.03 1 503 . 59 MET CA C 56.86 0.50 1 504 . 59 MET CB C 33.84 0.50 1 505 . 59 MET N N 118.43 0.25 1 506 . 60 VAL H H 7.21 0.03 1 507 . 60 VAL HA H 4.43 0.03 1 508 . 60 VAL HB H 1.86 0.03 1 509 . 60 VAL HG1 H 0.97 0.03 1 510 . 60 VAL HG2 H 0.62 0.03 1 511 . 60 VAL CA C 61.28 0.50 1 512 . 60 VAL CB C 32.91 0.50 1 513 . 60 VAL N N 119.01 0.25 1 514 . 61 LYS H H 9.17 0.03 1 515 . 61 LYS HA H 4.16 0.03 1 516 . 61 LYS HB2 H 1.79 0.03 1 517 . 61 LYS HB3 H 1.79 0.03 1 518 . 61 LYS HG2 H 1.28 0.03 1 519 . 61 LYS HG3 H 1.48 0.03 1 520 . 61 LYS HD2 H 1.61 0.03 1 521 . 61 LYS HD3 H 1.61 0.03 1 522 . 61 LYS HE2 H 2.82 0.03 1 523 . 61 LYS HE3 H 3.00 0.03 1 524 . 61 LYS CA C 58.31 0.50 1 525 . 61 LYS CB C 32.73 0.50 1 526 . 61 LYS N N 129.47 0.25 1 527 . 62 ASN H H 9.30 0.03 1 528 . 62 ASN HA H 4.43 0.03 1 529 . 62 ASN HB2 H 3.08 0.03 1 530 . 62 ASN HB3 H 3.08 0.03 1 531 . 62 ASN HD21 H 7.05 0.03 1 532 . 62 ASN HD22 H 7.76 0.03 1 533 . 62 ASN CA C 54.86 0.50 1 534 . 62 ASN CB C 37.19 0.50 1 535 . 62 ASN N N 118.61 0.25 1 536 . 62 ASN ND2 N 114.11 0.25 1 537 . 63 TYR H H 7.76 0.03 1 538 . 63 TYR HA H 4.15 0.03 1 539 . 63 TYR HB2 H 2.86 0.03 1 540 . 63 TYR HB3 H 3.12 0.03 1 541 . 63 TYR HD1 H 6.95 0.03 3 542 . 63 TYR HD2 H 6.96 0.03 3 543 . 63 TYR HE1 H 6.72 0.03 3 544 . 63 TYR HE2 H 6.78 0.03 3 545 . 63 TYR CA C 60.79 0.50 1 546 . 63 TYR CB C 39.65 0.50 1 547 . 63 TYR N N 121.31 0.25 1 548 . 64 GLU H H 8.41 0.03 1 549 . 64 GLU HA H 4.20 0.03 1 550 . 64 GLU HB2 H 1.84 0.03 1 551 . 64 GLU HB3 H 2.00 0.03 1 552 . 64 GLU HG2 H 2.16 0.03 1 553 . 64 GLU HG3 H 2.20 0.03 1 554 . 64 GLU CA C 56.11 0.50 1 555 . 64 GLU CB C 30.77 0.50 1 556 . 64 GLU N N 123.54 0.25 1 557 . 65 ASP H H 8.25 0.03 1 558 . 65 ASP HA H 4.53 0.03 1 559 . 65 ASP HB2 H 2.75 0.03 1 560 . 65 ASP HB3 H 2.75 0.03 1 561 . 65 ASP CA C 54.35 0.50 1 562 . 65 ASP CB C 41.19 0.50 1 563 . 65 ASP N N 122.28 0.25 1 564 . 66 GLY H H 8.47 0.03 1 565 . 66 GLY HA2 H 4.01 0.03 1 566 . 66 GLY HA3 H 4.01 0.03 1 567 . 66 GLY CA C 45.67 0.50 1 568 . 66 GLY N N 110.86 0.25 1 569 . 67 THR H H 8.28 0.03 1 570 . 67 THR HA H 4.39 0.03 1 571 . 67 THR HB H 4.26 0.03 1 572 . 67 THR HG1 H 5.01 0.03 0 573 . 67 THR HG2 H 1.22 0.03 1 574 . 67 THR CA C 62.38 0.50 1 575 . 67 THR CB C 69.89 0.50 1 576 . 67 THR N N 114.33 0.25 1 577 . 68 THR H H 8.29 0.03 1 578 . 68 THR HA H 4.43 0.03 1 579 . 68 THR HB H 4.25 0.03 1 580 . 68 THR HG1 H 5.00 0.03 0 581 . 68 THR HG2 H 1.23 0.03 1 582 . 68 THR CA C 61.79 0.50 1 583 . 68 THR CB C 69.91 0.50 1 584 . 68 THR N N 117.28 0.25 1 585 . 69 SER H H 8.50 0.03 1 586 . 69 SER HA H 5.01 0.03 1 587 . 69 SER HB2 H 3.87 0.03 1 588 . 69 SER HB3 H 4.77 0.03 1 589 . 69 SER CA C 56.48 0.50 1 590 . 69 SER CB C 63.30 0.50 1 591 . 69 SER N N 120.71 0.25 1 592 . 70 PRO HA H 4.49 0.03 1 593 . 70 PRO HB2 H 1.97 0.03 1 594 . 70 PRO HB3 H 2.31 0.03 1 595 . 70 PRO HG2 H 2.06 0.03 1 596 . 70 PRO HG3 H 2.06 0.03 1 597 . 70 PRO HD2 H 3.84 0.03 1 598 . 70 PRO HD3 H 3.75 0.03 1 599 . 70 PRO CA C 63.36 0.50 1 600 . 70 PRO CB C 32.20 0.50 1 601 . 71 GLY H H 9.24 0.03 1 602 . 71 GLY HA2 H 5.00 0.03 1 603 . 71 GLY HA3 H 4.03 0.03 1 604 . 71 GLY CA C 45.87 0.50 1 605 . 71 GLY N N 111.92 0.25 1 606 . 72 LEU H H 8.12 0.03 1 607 . 72 LEU HA H 4.32 0.03 1 608 . 72 LEU HB2 H 1.65 0.03 1 609 . 72 LEU HB3 H 1.65 0.03 1 610 . 72 LEU HG H 1.72 0.03 1 611 . 72 LEU HD1 H 0.90 0.03 1 612 . 72 LEU HD2 H 0.95 0.03 1 613 . 72 LEU CA C 56.61 0.50 1 614 . 72 LEU CB C 43.08 0.50 1 615 . 72 LEU N N 121.33 0.25 1 616 . 73 LYS H H 8.75 0.03 1 617 . 73 LYS HA H 4.58 0.03 1 618 . 73 LYS HB2 H 2.05 0.03 1 619 . 73 LYS HB3 H 2.05 0.03 1 620 . 73 LYS HG2 H 1.48 0.03 1 621 . 73 LYS HG3 H 1.48 0.03 1 622 . 73 LYS HD2 H 1.67 0.03 1 623 . 73 LYS HD3 H 1.56 0.03 1 624 . 73 LYS HE2 H 3.00 0.03 1 625 . 73 LYS HE3 H 3.00 0.03 1 626 . 73 LYS CA C 56.35 0.50 1 627 . 73 LYS CB C 34.50 0.50 1 628 . 73 LYS N N 118.89 0.25 1 629 . 74 SER H H 8.95 0.03 1 630 . 74 SER HA H 5.51 0.03 1 631 . 74 SER HB2 H 3.63 0.03 1 632 . 74 SER HB3 H 3.63 0.03 1 633 . 74 SER CA C 56.96 0.50 1 634 . 74 SER CB C 66.17 0.50 1 635 . 74 SER N N 117.70 0.25 1 636 . 75 VAL H H 8.54 0.03 1 637 . 75 VAL HA H 4.11 0.03 1 638 . 75 VAL HB H 1.86 0.03 1 639 . 75 VAL HG1 H 0.86 0.03 1 640 . 75 VAL HG2 H 0.78 0.03 1 641 . 75 VAL CA C 63.93 0.50 1 642 . 75 VAL CB C 31.45 0.50 1 643 . 75 VAL N N 123.00 0.25 1 644 . 76 VAL H H 9.16 0.03 1 645 . 76 VAL HA H 4.49 0.03 1 646 . 76 VAL HB H 1.51 0.03 1 647 . 76 VAL HG1 H 0.73 0.03 1 648 . 76 VAL HG2 H 0.85 0.03 1 649 . 76 VAL CA C 60.17 0.50 1 650 . 76 VAL CB C 35.77 0.50 1 651 . 76 VAL N N 128.77 0.25 1 652 . 77 ALA H H 8.49 0.03 1 653 . 77 ALA HA H 4.50 0.03 1 654 . 77 ALA HB H 1.73 0.03 1 655 . 77 ALA CA C 53.38 0.50 1 656 . 77 ALA CB C 19.86 0.50 1 657 . 77 ALA N N 129.00 0.25 1 658 . 78 ASN H H 8.98 0.03 1 659 . 78 ASN HA H 4.99 0.03 1 660 . 78 ASN HB2 H 2.57 0.03 1 661 . 78 ASN HB3 H 2.57 0.03 1 662 . 78 ASN HD21 H 7.00 0.03 1 663 . 78 ASN HD22 H 7.77 0.03 1 664 . 78 ASN CA C 51.36 0.50 1 665 . 78 ASN CB C 40.49 0.50 1 666 . 78 ASN N N 122.47 0.25 1 667 . 78 ASN ND2 N 113.62 0.25 1 668 . 79 GLN H H 7.80 0.03 1 669 . 79 GLN HA H 4.45 0.03 1 670 . 79 GLN HB2 H 1.86 0.03 1 671 . 79 GLN HB3 H 2.04 0.03 1 672 . 79 GLN HG2 H 2.13 0.03 1 673 . 79 GLN HG3 H 2.35 0.03 1 674 . 79 GLN HE21 H 6.94 0.03 1 675 . 79 GLN HE22 H 7.51 0.03 1 676 . 79 GLN CA C 53.55 0.50 1 677 . 79 GLN CB C 32.45 0.50 1 678 . 79 GLN N N 111.82 0.25 1 679 . 79 GLN NE2 N 111.98 0.25 1 680 . 80 LEU H H 8.46 0.03 1 681 . 80 LEU HA H 4.67 0.03 1 682 . 80 LEU HB2 H 1.70 0.03 1 683 . 80 LEU HB3 H 1.70 0.03 1 684 . 80 LEU HG H 1.18 0.03 1 685 . 80 LEU HD1 H 0.80 0.03 1 686 . 80 LEU HD2 H 0.83 0.03 1 687 . 80 LEU CA C 56.26 0.50 1 688 . 80 LEU CB C 41.29 0.50 1 689 . 80 LEU N N 120.84 0.25 1 690 . 81 ILE H H 9.88 0.03 1 691 . 81 ILE HA H 4.53 0.03 1 692 . 81 ILE HB H 2.07 0.03 1 693 . 81 ILE HG12 H 1.03 0.03 1 694 . 81 ILE HG13 H 1.03 0.03 1 695 . 81 ILE HG2 H 0.94 0.03 1 696 . 81 ILE CA C 59.20 0.50 1 697 . 81 ILE CB C 39.99 0.50 1 698 . 81 ILE N N 133.78 0.25 1 699 . 82 PRO HA H 4.34 0.03 1 700 . 82 PRO HB2 H 1.70 0.03 1 701 . 82 PRO HB3 H 2.35 0.03 1 702 . 82 PRO HG2 H 1.82 0.03 1 703 . 82 PRO HG3 H 1.82 0.03 1 704 . 82 PRO CA C 61.99 0.50 1 705 . 82 PRO CB C 32.83 0.50 1 706 . 83 ILE H H 8.47 0.03 1 707 . 83 ILE HA H 3.30 0.03 1 708 . 83 ILE HB H 1.66 0.03 1 709 . 83 ILE HG2 H 0.97 0.03 1 710 . 83 ILE HD1 H 0.90 0.03 1 711 . 83 ILE CA C 63.86 0.50 1 712 . 83 ILE CB C 38.91 0.50 1 713 . 83 ILE N N 122.56 0.25 1 714 . 84 ASN H H 7.37 0.03 1 715 . 84 ASN HA H 4.52 0.03 1 716 . 84 ASN HB2 H 3.00 0.03 1 717 . 84 ASN HB3 H 3.14 0.03 1 718 . 84 ASN HD21 H 7.18 0.03 1 719 . 84 ASN HD22 H 7.91 0.03 1 720 . 84 ASN CA C 55.58 0.50 1 721 . 84 ASN CB C 37.33 0.50 1 722 . 84 ASN N N 117.31 0.25 1 723 . 84 ASN ND2 N 117.02 0.25 1 724 . 85 THR H H 7.53 0.03 1 725 . 85 THR HA H 3.97 0.03 1 726 . 85 THR HB H 3.97 0.03 1 727 . 85 THR HG1 H 5.46 0.03 0 728 . 85 THR HG2 H 1.15 0.03 1 729 . 85 THR CA C 64.63 0.50 1 730 . 85 THR CB C 69.46 0.50 1 731 . 85 THR N N 118.18 0.25 1 732 . 86 ALA H H 8.60 0.03 1 733 . 86 ALA HA H 4.36 0.03 1 734 . 86 ALA HB H 1.27 0.03 1 735 . 86 ALA CA C 50.83 0.50 1 736 . 86 ALA CB C 18.45 0.50 1 737 . 86 ALA N N 128.56 0.25 1 738 . 87 LEU H H 9.24 0.03 1 739 . 87 LEU HA H 4.59 0.03 1 740 . 87 LEU HB2 H 2.28 0.03 1 741 . 87 LEU HB3 H 2.28 0.03 1 742 . 87 LEU HG H 1.93 0.03 1 743 . 87 LEU HD1 H 1.04 0.03 1 744 . 87 LEU HD2 H 0.91 0.03 1 745 . 87 LEU CA C 56.01 0.50 1 746 . 87 LEU CB C 42.71 0.50 1 747 . 87 LEU N N 125.87 0.25 1 748 . 88 THR H H 8.07 0.03 1 749 . 88 THR HA H 4.72 0.03 1 750 . 88 THR HB H 4.57 0.03 1 751 . 88 THR HG2 H 1.30 0.03 1 752 . 88 THR CA C 59.01 0.50 1 753 . 88 THR CB C 71.22 0.50 1 754 . 88 THR N N 114.23 0.25 1 755 . 89 LEU H H 9.01 0.03 1 756 . 89 LEU HA H 3.87 0.03 1 757 . 89 LEU HB2 H 1.61 0.03 1 758 . 89 LEU HB3 H 1.75 0.03 1 759 . 89 LEU HG H 1.73 0.03 1 760 . 89 LEU HD1 H 0.97 0.03 1 761 . 89 LEU HD2 H 0.83 0.03 1 762 . 89 LEU CA C 58.73 0.50 1 763 . 89 LEU CB C 42.18 0.50 1 764 . 89 LEU N N 121.43 0.25 1 765 . 90 VAL H H 7.55 0.03 1 766 . 90 VAL HA H 4.16 0.03 1 767 . 90 VAL HB H 1.57 0.03 1 768 . 90 VAL HG1 H 0.73 0.03 1 769 . 90 VAL HG2 H 0.86 0.03 1 770 . 90 VAL CA C 63.46 0.50 1 771 . 90 VAL CB C 31.60 0.50 1 772 . 90 VAL N N 111.07 0.25 1 773 . 91 MET H H 7.64 0.03 1 774 . 91 MET HA H 4.05 0.03 1 775 . 91 MET HB2 H 2.89 0.03 1 776 . 91 MET HB3 H 2.46 0.03 1 777 . 91 MET HG2 H 2.23 0.03 1 778 . 91 MET HG3 H 2.23 0.03 1 779 . 91 MET CA C 58.07 0.50 1 780 . 91 MET CB C 32.98 0.50 1 781 . 91 MET N N 118.53 0.25 1 782 . 92 MET H H 7.76 0.03 1 783 . 92 MET HA H 4.92 0.03 1 784 . 92 MET HB2 H 1.95 0.03 1 785 . 92 MET HB3 H 2.12 0.03 1 786 . 92 MET HG2 H 2.31 0.03 1 787 . 92 MET HG3 H 2.31 0.03 1 788 . 92 MET CA C 55.34 0.50 1 789 . 92 MET CB C 38.78 0.50 1 790 . 92 MET N N 118.21 0.25 1 791 . 93 LYS H H 9.24 0.03 1 792 . 93 LYS HA H 4.79 0.03 1 793 . 93 LYS HB2 H 2.01 0.03 1 794 . 93 LYS HB3 H 2.01 0.03 1 795 . 93 LYS HG2 H 1.67 0.03 1 796 . 93 LYS HG3 H 1.73 0.03 1 797 . 93 LYS HD2 H 1.82 0.03 1 798 . 93 LYS HD3 H 1.82 0.03 1 799 . 93 LYS HE2 H 2.90 0.03 1 800 . 93 LYS HE3 H 2.90 0.03 1 801 . 93 LYS CA C 54.25 0.50 1 802 . 93 LYS CB C 35.77 0.50 1 803 . 93 LYS N N 120.47 0.25 1 804 . 94 ALA H H 8.60 0.03 1 805 . 94 ALA HA H 5.41 0.03 1 806 . 94 ALA HB H 1.24 0.03 1 807 . 94 ALA CA C 50.09 0.50 1 808 . 94 ALA CB C 21.53 0.50 1 809 . 94 ALA N N 123.46 0.25 1 810 . 95 GLU H H 8.83 0.03 1 811 . 95 GLU HA H 4.78 0.03 1 812 . 95 GLU HB2 H 1.68 0.03 1 813 . 95 GLU HB3 H 1.90 0.03 1 814 . 95 GLU HG2 H 2.23 0.03 1 815 . 95 GLU CA C 54.60 0.50 1 816 . 95 GLU CB C 35.15 0.50 1 817 . 95 GLU N N 121.30 0.25 1 818 . 96 GLU H H 9.61 0.03 1 819 . 96 GLU HA H 4.50 0.03 1 820 . 96 GLU HB2 H 1.82 0.03 1 821 . 96 GLU HB3 H 1.83 0.03 1 822 . 96 GLU HG2 H 2.21 0.03 1 823 . 96 GLU CA C 57.05 0.50 1 824 . 96 GLU CB C 29.00 0.50 1 825 . 96 GLU N N 127.06 0.25 1 826 . 97 VAL H H 8.20 0.03 1 827 . 97 VAL HA H 4.80 0.03 1 828 . 97 VAL HB H 2.08 0.03 1 829 . 97 VAL HG1 H 0.81 0.03 1 830 . 97 VAL HG2 H 0.89 0.03 1 831 . 97 VAL CA C 59.53 0.50 1 832 . 97 VAL CB C 36.13 0.50 1 833 . 97 VAL N N 122.33 0.25 1 834 . 98 SER H H 8.50 0.03 1 835 . 98 SER HA H 4.58 0.03 1 836 . 98 SER HB2 H 3.70 0.03 1 837 . 98 SER HB3 H 3.70 0.03 1 838 . 98 SER CA C 55.20 0.50 1 839 . 98 SER CB C 65.06 0.50 1 840 . 98 SER N N 117.72 0.25 1 841 . 99 PRO HA H 4.75 0.03 1 842 . 99 PRO HB2 H 2.10 0.03 1 843 . 99 PRO HB3 H 2.50 0.03 1 844 . 99 PRO HG2 H 1.82 0.03 1 845 . 99 PRO HG3 H 1.97 0.03 1 846 . 99 PRO HD2 H 3.51 0.03 1 847 . 99 PRO HD3 H 3.63 0.03 1 848 . 99 PRO CA C 62.54 0.50 1 849 . 99 PRO CB C 34.55 0.50 1 850 . 100 LYS H H 8.73 0.03 1 851 . 100 LYS HA H 3.93 0.03 1 852 . 100 LYS HB2 H 2.01 0.03 1 853 . 100 LYS HB3 H 2.01 0.03 1 854 . 100 LYS HG2 H 1.65 0.03 1 855 . 100 LYS HG3 H 1.74 0.03 1 856 . 100 LYS HD2 H 1.81 0.03 1 857 . 100 LYS HD3 H 1.81 0.03 1 858 . 100 LYS HE2 H 2.90 0.03 1 859 . 100 LYS HE3 H 2.90 0.03 1 860 . 100 LYS CA C 57.76 0.50 1 861 . 100 LYS CB C 33.44 0.50 1 862 . 100 LYS N N 121.21 0.25 1 863 . 101 GLY H H 8.05 0.03 1 864 . 101 GLY HA2 H 3.51 0.03 1 865 . 101 GLY HA3 H 5.01 0.03 1 866 . 101 GLY CA C 44.94 0.50 1 867 . 101 GLY N N 109.62 0.25 1 868 . 102 ILE H H 8.74 0.03 1 869 . 102 ILE HA H 3.96 0.03 1 870 . 102 ILE HB H 1.31 0.03 1 871 . 102 ILE HG12 H 1.17 0.03 1 872 . 102 ILE HG13 H 1.02 0.03 1 873 . 102 ILE HG2 H 0.46 0.03 1 874 . 102 ILE HD1 H 0.16 0.03 1 875 . 102 ILE CA C 61.23 0.50 1 876 . 102 ILE CB C 40.23 0.50 1 877 . 102 ILE N N 128.65 0.25 1 878 . 103 PRO HA H 4.84 0.03 1 879 . 103 PRO HB2 H 2.15 0.03 1 880 . 103 PRO HB3 H 2.68 0.03 1 881 . 103 PRO CA C 63.51 0.50 1 882 . 103 PRO CB C 33.30 0.50 1 883 . 104 SER H H 8.67 0.03 1 884 . 104 SER HA H 5.00 0.03 1 885 . 104 SER HB2 H 3.85 0.03 1 886 . 104 SER HB3 H 3.85 0.03 1 887 . 104 SER CA C 62.18 0.50 1 888 . 104 SER CB C 62.36 0.50 1 889 . 104 SER N N 118.61 0.25 1 890 . 105 GLU H H 9.43 0.03 1 891 . 105 GLU HA H 4.19 0.03 1 892 . 105 GLU HB2 H 2.11 0.03 1 893 . 105 GLU HB3 H 2.11 0.03 1 894 . 105 GLU HG2 H 2.37 0.03 1 895 . 105 GLU HG3 H 2.64 0.03 1 896 . 105 GLU CA C 60.18 0.50 1 897 . 105 GLU CB C 28.48 0.50 1 898 . 105 GLU N N 124.60 0.25 1 899 . 106 GLU H H 8.24 0.03 1 900 . 106 GLU HA H 4.49 0.03 1 901 . 106 GLU HB2 H 2.09 0.03 1 902 . 106 GLU HB3 H 2.09 0.03 1 903 . 106 GLU HG2 H 2.35 0.03 1 904 . 106 GLU HG3 H 2.23 0.03 1 905 . 106 GLU CA C 56.22 0.50 1 906 . 106 GLU CB C 29.47 0.50 1 907 . 106 GLU N N 118.08 0.25 1 908 . 107 ILE H H 7.49 0.03 1 909 . 107 ILE HA H 3.56 0.03 1 910 . 107 ILE HB H 1.83 0.03 1 911 . 107 ILE HG12 H 1.17 0.03 1 912 . 107 ILE HG13 H 1.17 0.03 1 913 . 107 ILE HG2 H 0.81 0.03 1 914 . 107 ILE HD1 H 0.90 0.03 1 915 . 107 ILE CA C 67.89 0.50 1 916 . 107 ILE CB C 38.17 0.50 1 917 . 107 ILE N N 121.53 0.25 1 918 . 108 SER H H 8.39 0.03 1 919 . 108 SER HA H 4.10 0.03 1 920 . 108 SER HB2 H 3.96 0.03 1 921 . 108 SER HB3 H 3.96 0.03 1 922 . 108 SER CA C 61.98 0.50 1 923 . 108 SER CB C 62.26 0.50 1 924 . 108 SER N N 111.76 0.25 1 925 . 109 LYS H H 7.55 0.03 1 926 . 109 LYS HA H 4.15 0.03 1 927 . 109 LYS HB2 H 2.06 0.03 1 928 . 109 LYS HB3 H 2.06 0.03 1 929 . 109 LYS HG2 H 1.52 0.03 1 930 . 109 LYS HG3 H 1.75 0.03 1 931 . 109 LYS HD2 H 1.81 0.03 1 932 . 109 LYS HD3 H 1.81 0.03 1 933 . 109 LYS HE2 H 2.99 0.03 1 934 . 109 LYS HE3 H 2.99 0.03 1 935 . 109 LYS CA C 57.91 0.50 1 936 . 109 LYS CB C 32.55 0.50 1 937 . 109 LYS N N 124.49 0.25 1 938 . 110 LEU H H 7.59 0.03 1 939 . 110 LEU HA H 4.11 0.03 1 940 . 110 LEU HB2 H 1.84 0.03 1 941 . 110 LEU HB3 H 1.84 0.03 1 942 . 110 LEU HG H 1.46 0.03 1 943 . 110 LEU HD1 H 0.84 0.03 1 944 . 110 LEU HD2 H 0.81 0.03 1 945 . 110 LEU CA C 55.69 0.50 1 946 . 110 LEU CB C 42.70 0.50 1 947 . 110 LEU N N 117.71 0.25 1 948 . 111 VAL H H 6.85 0.03 1 949 . 111 VAL HA H 3.27 0.03 1 950 . 111 VAL HB H 2.07 0.03 1 951 . 111 VAL HG1 H 1.01 0.03 1 952 . 111 VAL HG2 H 1.02 0.03 1 953 . 111 VAL CA C 65.40 0.50 1 954 . 111 VAL CB C 31.24 0.50 1 955 . 111 VAL N N 117.43 0.25 1 956 . 112 GLY H H 9.45 0.03 1 957 . 112 GLY HA2 H 3.61 0.03 1 958 . 112 GLY HA3 H 4.51 0.03 1 959 . 112 GLY CA C 45.18 0.50 1 960 . 112 GLY N N 117.50 0.25 1 961 . 113 MET H H 8.76 0.03 1 962 . 113 MET HA H 4.50 0.03 1 963 . 113 MET HB2 H 2.27 0.03 1 964 . 113 MET HB3 H 2.27 0.03 1 965 . 113 MET HG2 H 2.44 0.03 1 966 . 113 MET HG3 H 2.77 0.03 1 967 . 113 MET HE H 1.00 0.03 1 968 . 113 MET CA C 56.75 0.50 1 969 . 113 MET CB C 33.11 0.50 1 970 . 113 MET N N 122.55 0.25 1 971 . 114 GLN H H 8.97 0.03 1 972 . 114 GLN HA H 5.34 0.03 1 973 . 114 GLN HB2 H 1.77 0.03 1 974 . 114 GLN HB3 H 1.77 0.03 1 975 . 114 GLN HG2 H 2.28 0.03 1 976 . 114 GLN HG3 H 2.06 0.03 1 977 . 114 GLN HE21 H 6.92 0.03 1 978 . 114 GLN HE22 H 7.61 0.03 1 979 . 114 GLN CA C 54.31 0.50 1 980 . 114 GLN CB C 32.43 0.50 1 981 . 114 GLN N N 118.96 0.25 1 982 . 114 GLN NE2 N 112.22 0.25 1 983 . 115 VAL H H 7.53 0.03 1 984 . 115 VAL HA H 5.37 0.03 1 985 . 115 VAL HB H 2.52 0.03 1 986 . 115 VAL HG1 H 1.12 0.03 1 987 . 115 VAL HG2 H 1.11 0.03 1 988 . 115 VAL CA C 59.94 0.50 1 989 . 115 VAL CB C 33.51 0.50 1 990 . 115 VAL N N 111.65 0.25 1 991 . 116 ASN H H 8.64 0.03 1 992 . 116 ASN HA H 4.71 0.03 1 993 . 116 ASN HB2 H 2.42 0.03 1 994 . 116 ASN HB3 H 3.27 0.03 1 995 . 116 ASN HD21 H 7.33 0.03 1 996 . 116 ASN HD22 H 7.40 0.03 1 997 . 116 ASN CA C 52.02 0.50 1 998 . 116 ASN CB C 39.35 0.50 1 999 . 116 ASN N N 119.08 0.25 1 1000 . 116 ASN ND2 N 112.44 0.25 1 1001 . 117 ARG H H 7.89 0.03 1 1002 . 117 ARG HA H 4.43 0.03 1 1003 . 117 ARG HB2 H 1.88 0.03 1 1004 . 117 ARG HB3 H 2.13 0.03 1 1005 . 117 ARG HG2 H 1.53 0.03 1 1006 . 117 ARG HG3 H 1.63 0.03 1 1007 . 117 ARG HD2 H 3.23 0.03 1 1008 . 117 ARG HD3 H 3.23 0.03 1 1009 . 117 ARG HE H 7.22 0.03 0 1010 . 117 ARG CA C 53.60 0.50 1 1011 . 117 ARG CB C 31.93 0.50 1 1012 . 117 ARG N N 115.55 0.25 1 1013 . 117 ARG NE N 114.62 0.25 1 1014 . 118 ALA H H 8.43 0.03 1 1015 . 118 ALA HA H 4.71 0.03 1 1016 . 118 ALA HB H 1.16 0.03 1 1017 . 118 ALA CA C 52.23 0.50 1 1018 . 118 ALA CB C 17.71 0.50 1 1019 . 118 ALA N N 121.03 0.25 1 1020 . 119 VAL H H 8.90 0.03 1 1021 . 119 VAL HA H 4.02 0.03 1 1022 . 119 VAL HB H 1.96 0.03 1 1023 . 119 VAL HG1 H 0.82 0.03 1 1024 . 119 VAL HG2 H 1.00 0.03 1 1025 . 119 VAL CA C 61.69 0.50 1 1026 . 119 VAL CB C 34.22 0.50 1 1027 . 119 VAL N N 126.07 0.25 1 1028 . 120 TYR H H 8.16 0.03 1 1029 . 120 TYR HA H 4.43 0.03 1 1030 . 120 TYR HB2 H 2.57 0.03 1 1031 . 120 TYR HB3 H 3.14 0.03 1 1032 . 120 TYR HD1 H 7.22 0.03 3 1033 . 120 TYR HD2 H 6.95 0.03 3 1034 . 120 TYR HE1 H 6.72 0.03 3 1035 . 120 TYR HE2 H 6.71 0.03 3 1036 . 120 TYR CA C 57.80 0.50 1 1037 . 120 TYR CB C 39.33 0.50 1 1038 . 120 TYR N N 125.37 0.25 1 1039 . 121 LEU H H 8.19 0.03 1 1040 . 121 LEU HA H 3.40 0.03 1 1041 . 121 LEU HB2 H 1.71 0.03 1 1042 . 121 LEU HB3 H 1.71 0.03 1 1043 . 121 LEU HG H 1.24 0.03 1 1044 . 121 LEU HD1 H 0.82 0.03 1 1045 . 121 LEU HD2 H 0.83 0.03 1 1046 . 121 LEU CA C 57.49 0.50 1 1047 . 121 LEU CB C 42.42 0.50 1 1048 . 121 LEU N N 120.00 0.25 1 1049 . 122 ASP H H 8.59 0.03 1 1050 . 122 ASP HA H 4.39 0.03 1 1051 . 122 ASP HB2 H 2.98 0.03 1 1052 . 122 ASP HB3 H 2.67 0.03 1 1053 . 122 ASP CA C 57.65 0.50 1 1054 . 122 ASP CB C 38.36 0.50 1 1055 . 122 ASP N N 120.21 0.25 1 1056 . 123 GLN H H 8.46 0.03 1 1057 . 123 GLN HA H 4.47 0.03 1 1058 . 123 GLN HB2 H 2.11 0.03 1 1059 . 123 GLN HB3 H 2.25 0.03 1 1060 . 123 GLN HG2 H 2.45 0.03 1 1061 . 123 GLN HG3 H 2.45 0.03 1 1062 . 123 GLN HE21 H 6.92 0.03 1 1063 . 123 GLN HE22 H 7.61 0.03 1 1064 . 123 GLN CA C 53.24 0.50 1 1065 . 123 GLN CB C 29.54 0.50 1 1066 . 123 GLN N N 121.66 0.25 1 1067 . 123 GLN NE2 N 112.22 0.25 1 1068 . 124 THR H H 8.66 0.03 1 1069 . 124 THR HA H 4.21 0.03 1 1070 . 124 THR HB H 3.94 0.03 1 1071 . 124 THR HG1 H 6.22 0.03 0 1072 . 124 THR HG2 H 1.15 0.03 1 1073 . 124 THR CA C 63.46 0.50 1 1074 . 124 THR CB C 69.11 0.50 1 1075 . 124 THR N N 123.62 0.25 1 1076 . 125 LEU H H 9.16 0.03 1 1077 . 125 LEU HA H 4.42 0.03 1 1078 . 125 LEU HB2 H 1.52 0.03 1 1079 . 125 LEU HB3 H 1.14 0.03 1 1080 . 125 LEU HG H 1.36 0.03 1 1081 . 125 LEU HD1 H 0.83 0.03 1 1082 . 125 LEU HD2 H 0.66 0.03 1 1083 . 125 LEU CA C 55.23 0.50 1 1084 . 125 LEU CB C 42.12 0.50 1 1085 . 125 LEU N N 130.83 0.25 1 1086 . 126 MET H H 8.12 0.03 1 1087 . 126 MET HA H 5.01 0.03 1 1088 . 126 MET HB2 H 1.89 0.03 1 1089 . 126 MET HB3 H 2.26 0.03 1 1090 . 126 MET HG2 H 2.57 0.03 1 1091 . 126 MET HG3 H 2.93 0.03 1 1092 . 126 MET HE H 2.17 0.03 1 1093 . 126 MET CA C 51.37 0.50 1 1094 . 126 MET CB C 31.62 0.50 1 1095 . 126 MET N N 127.04 0.25 1 1096 . 127 PRO HA H 3.65 0.03 1 1097 . 127 PRO HB2 H 2.08 0.03 1 1098 . 127 PRO HB3 H 2.08 0.03 1 1099 . 127 PRO HG2 H 2.44 0.03 1 1100 . 127 PRO HG3 H 2.44 0.03 1 1101 . 127 PRO CA C 66.00 0.50 1 1102 . 127 PRO CB C 32.57 0.50 1 1103 . 128 ASP H H 7.89 0.03 1 1104 . 128 ASP HA H 4.50 0.03 1 1105 . 128 ASP HB2 H 2.94 0.03 1 1106 . 128 ASP HB3 H 2.67 0.03 1 1107 . 128 ASP CA C 54.52 0.50 1 1108 . 128 ASP CB C 39.75 0.50 1 1109 . 128 ASP N N 110.64 0.25 1 1110 . 129 MET H H 8.13 0.03 1 1111 . 129 MET HA H 4.57 0.03 1 1112 . 129 MET HB2 H 2.11 0.03 1 1113 . 129 MET HB3 H 2.25 0.03 1 1114 . 129 MET HG2 H 2.34 0.03 1 1115 . 129 MET HG3 H 2.72 0.03 1 1116 . 129 MET HE H 1.86 0.03 1 1117 . 129 MET CA C 56.91 0.50 1 1118 . 129 MET CB C 34.12 0.50 1 1119 . 129 MET N N 118.55 0.25 1 1120 . 130 VAL H H 7.17 0.03 1 1121 . 130 VAL HA H 4.44 0.03 1 1122 . 130 VAL HB H 1.85 0.03 1 1123 . 130 VAL HG1 H 0.98 0.03 1 1124 . 130 VAL HG2 H 0.62 0.03 1 1125 . 130 VAL CA C 61.25 0.50 1 1126 . 130 VAL CB C 33.10 0.50 1 1127 . 130 VAL N N 119.00 0.25 1 1128 . 131 LYS H H 9.18 0.03 1 1129 . 131 LYS HA H 4.15 0.03 1 1130 . 131 LYS HB2 H 1.80 0.03 1 1131 . 131 LYS HB3 H 1.80 0.03 1 1132 . 131 LYS HG2 H 1.29 0.03 1 1133 . 131 LYS HG3 H 1.47 0.03 1 1134 . 131 LYS HD2 H 1.63 0.03 1 1135 . 131 LYS HD3 H 1.63 0.03 1 1136 . 131 LYS HE2 H 2.82 0.03 1 1137 . 131 LYS HE3 H 2.96 0.03 1 1138 . 131 LYS CA C 58.32 0.50 1 1139 . 131 LYS CB C 32.73 0.50 1 1140 . 131 LYS N N 129.45 0.25 1 1141 . 132 ASN H H 9.30 0.03 1 1142 . 132 ASN HA H 4.42 0.03 1 1143 . 132 ASN HB2 H 3.07 0.03 1 1144 . 132 ASN HB3 H 3.07 0.03 1 1145 . 132 ASN HD21 H 7.05 0.03 1 1146 . 132 ASN HD22 H 7.76 0.03 1 1147 . 132 ASN CA C 54.79 0.50 1 1148 . 132 ASN CB C 37.27 0.50 1 1149 . 132 ASN N N 118.59 0.25 1 1150 . 132 ASN ND2 N 114.11 0.25 1 1151 . 133 TYR H H 7.75 0.03 1 1152 . 133 TYR HA H 4.06 0.03 1 1153 . 133 TYR HB2 H 2.78 0.03 1 1154 . 133 TYR HB3 H 3.15 0.03 1 1155 . 133 TYR HD1 H 6.95 0.03 3 1156 . 133 TYR HD2 H 6.94 0.03 3 1157 . 133 TYR HE1 H 6.77 0.03 3 1158 . 133 TYR HE2 H 6.71 0.03 3 1159 . 133 TYR CA C 61.11 0.50 1 1160 . 133 TYR CB C 39.65 0.50 1 1161 . 133 TYR N N 121.24 0.25 1 1162 . 134 GLU H H 7.50 0.03 1 1163 . 134 GLU HA H 3.95 0.03 1 1164 . 134 GLU HB2 H 1.84 0.03 1 1165 . 134 GLU HB3 H 1.97 0.03 1 1166 . 134 GLU HG2 H 2.15 0.03 1 1167 . 134 GLU HG3 H 2.21 0.03 1 1168 . 134 GLU CA C 57.70 0.50 1 1169 . 134 GLU CB C 31.92 0.50 1 1170 . 134 GLU N N 128.45 0.25 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name RD3 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 ALA H 3 ALA HA 4.4 . . . 2 3JHNHA 4 SER H 4 SER HA 8.4 . . . 3 3JHNHA 5 VAL H 5 VAL HA 6.5 . . . 4 3JHNHA 6 VAL H 6 VAL HA 8.1 . . . 5 3JHNHA 7 ALA H 7 ALA HA 3.8 . . . 6 3JHNHA 8 ASN H 8 ASN HA 7.7 . . . 7 3JHNHA 9 GLN H 9 GLN HA 5.8 . . . 8 3JHNHA 11 ILE H 11 ILE HA 8.4 . . . 9 3JHNHA 16 ALA H 16 ALA HA 5.4 . . . 10 3JHNHA 18 THR H 18 THR HA 7.8 . . . 11 3JHNHA 20 ILE H 20 ILE HA 3.8 . . . 12 3JHNHA 21 MET H 21 MET HA 4.6 . . . 13 3JHNHA 23 LYS H 23 LYS HA 8.1 . . . 14 3JHNHA 24 ALA H 24 ALA HA 7.1 . . . 15 3JHNHA 25 GLU H 25 GLU HA 7.6 . . . 16 3JHNHA 26 VAL H 26 VAL HA 5.9 . . . 17 3JHNHA 28 THR H 28 THR HA 8.8 . . . 18 3JHNHA 30 MET H 30 MET HA 4.1 . . . 19 3JHNHA 35 GLU H 35 GLU HA 3.4 . . . 20 3JHNHA 36 GLU H 36 GLU HA 7.4 . . . 21 3JHNHA 39 ASN H 39 ASN HA 7.6 . . . 22 3JHNHA 40 LEU H 40 LEU HA 6.2 . . . 23 3JHNHA 41 VAL H 41 VAL HA 3.4 . . . 24 3JHNHA 43 MET H 43 MET HA 5.9 . . . 25 3JHNHA 44 GLN H 44 GLN HA 7.2 . . . 26 3JHNHA 45 VAL H 45 VAL HA 7.0 . . . 27 3JHNHA 46 ASN H 46 ASN HA 7.8 . . . 28 3JHNHA 48 ALA H 48 ALA HA 3.8 . . . 29 3JHNHA 49 VAL H 49 VAL HA 8.6 . . . 30 3JHNHA 53 THR H 53 THR HA 5.7 . . . 31 3JHNHA 54 THR H 54 THR HA 4.3 . . . 32 3JHNHA 55 LEU H 55 LEU HA 6.5 . . . 33 3JHNHA 56 MET H 56 MET HA 6.9 . . . 34 3JHNHA 58 ASP H 58 ASP HA 5.3 . . . 35 3JHNHA 60 VAL H 60 VAL HA 8.2 . . . 36 3JHNHA 61 LYS H 61 LYS HA 4.2 . . . 37 3JHNHA 62 ASN H 62 ASN HA 7.0 . . . 38 3JHNHA 63 TYR H 63 TYR HA 4.0 . . . 39 3JHNHA 65 ASP H 65 ASP HA 6.2 . . . 40 3JHNHA 67 THR H 67 THR HA 7.2 . . . 41 3JHNHA 68 THR H 68 THR HA 7.6 . . . 42 3JHNHA 69 SER H 69 SER HA 6.0 . . . 43 3JHNHA 72 LEU H 72 LEU HA 6.0 . . . 44 3JHNHA 73 LYS H 73 LYS HA 6.8 . . . 45 3JHNHA 75 VAL H 75 VAL HA 4.7 . . . 46 3JHNHA 76 VAL H 76 VAL HA 9.1 . . . 47 3JHNHA 77 ALA H 77 ALA HA 4.2 . . . 48 3JHNHA 78 ASN H 78 ASN HA 7.1 . . . 49 3JHNHA 79 GLN H 79 GLN HA 4.8 . . . 50 3JHNHA 81 ILE H 81 ILE HA 8.1 . . . 51 3JHNHA 84 ASN H 84 ASN HA 6.8 . . . 52 3JHNHA 85 THR H 85 THR HA 4.5 . . . 53 3JHNHA 86 ALA H 86 ALA HA 5.4 . . . 54 3JHNHA 88 THR H 88 THR HA 8.9 . . . 55 3JHNHA 89 LEU H 89 LEU HA 2.5 . . . 56 3JHNHA 90 VAL H 90 VAL HA 4.6 . . . 57 3JHNHA 92 MET H 92 MET HA 7.9 . . . 58 3JHNHA 93 LYS H 93 LYS HA 7.9 . . . 59 3JHNHA 94 ALA H 94 ALA HA 7.3 . . . 60 3JHNHA 95 GLU H 95 GLU HA 7.9 . . . 61 3JHNHA 96 GLU H 96 GLU HA 5.6 . . . 62 3JHNHA 97 VAL H 97 VAL HA 6.8 . . . 63 3JHNHA 98 SER H 98 SER HA 8.2 . . . 64 3JHNHA 100 LYS H 100 LYS HA 4.4 . . . 65 3JHNHA 105 GLU H 105 GLU HA 3.6 . . . 66 3JHNHA 106 GLU H 106 GLU HA 8.2 . . . 67 3JHNHA 108 SER H 108 SER HA 3.2 . . . 68 3JHNHA 109 LYS H 109 LYS HA 6.3 . . . 69 3JHNHA 111 VAL H 111 VAL HA 3.0 . . . 70 3JHNHA 113 MET H 113 MET HA 6.3 . . . 71 3JHNHA 115 VAL H 115 VAL HA 5.5 . . . 72 3JHNHA 117 ARG H 117 ARG HA 5.7 . . . 73 3JHNHA 119 VAL H 119 VAL HA 9.2 . . . 74 3JHNHA 120 TYR H 120 TYR HA 7.2 . . . 75 3JHNHA 121 LEU H 121 LEU HA 2.4 . . . 76 3JHNHA 122 ASP H 122 ASP HA 4.8 . . . 77 3JHNHA 125 LEU H 125 LEU HA 7.0 . . . 78 3JHNHA 126 MET H 126 MET HA 6.7 . . . 79 3JHNHA 128 ASP H 128 ASP HA 5.4 . . . 80 3JHNHA 134 GLU H 134 GLU HA 6.8 . . . stop_ save_