data_5605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C and 15N resonance assignments of SAM22, an allergenic stress-induced protein from soy bean ; _BMRB_accession_number 5605 _BMRB_flat_file_name bmr5605.str _Entry_type original _Submission_date 2002-11-30 _Accession_date 2002-12-02 _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 Neudecker Philipp . . 2 Lehmann Katrin . . 3 Roesch Paul . . 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" 890 "13C chemical shifts" 630 "15N chemical shifts" 157 "coupling constants" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-05-02 original author 'original release' 2004-05-24 update author 'Correction of value 82 TYR CB' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Sequence-specific 1H, 13C and 15N resonance assignments of SAM22, an allergenic stress-induced protein from soy bean ; _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 Neudecker Philipp . . 2 Lehmann Katrin . . 3 Roesch Paul . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 26 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 191 _Page_last 192 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_SAM22 _Saveframe_category molecular_system _Mol_system_name SAM22 _Abbreviation_common SAM22 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SAM22 $SAM22 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SAM22 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SAM22 _Abbreviation_common SAM22 _Molecular_mass 16641 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; GVFTFEDEINSPVAPATLYK ALVTDADNVIPKALDSFKSV ENVEGNGGPGTIKKITFLED GETKFVLHKIESIDEANLGY SYSVVGGAALPDTAEKITFD SKLVAGPNGGSAGKLTVKYE TKGDAEPNQDELKTGKAKAD ALFKAIEAYLLAHPDYN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 PHE 4 THR 5 PHE 6 GLU 7 ASP 8 GLU 9 ILE 10 ASN 11 SER 12 PRO 13 VAL 14 ALA 15 PRO 16 ALA 17 THR 18 LEU 19 TYR 20 LYS 21 ALA 22 LEU 23 VAL 24 THR 25 ASP 26 ALA 27 ASP 28 ASN 29 VAL 30 ILE 31 PRO 32 LYS 33 ALA 34 LEU 35 ASP 36 SER 37 PHE 38 LYS 39 SER 40 VAL 41 GLU 42 ASN 43 VAL 44 GLU 45 GLY 46 ASN 47 GLY 48 GLY 49 PRO 50 GLY 51 THR 52 ILE 53 LYS 54 LYS 55 ILE 56 THR 57 PHE 58 LEU 59 GLU 60 ASP 61 GLY 62 GLU 63 THR 64 LYS 65 PHE 66 VAL 67 LEU 68 HIS 69 LYS 70 ILE 71 GLU 72 SER 73 ILE 74 ASP 75 GLU 76 ALA 77 ASN 78 LEU 79 GLY 80 TYR 81 SER 82 TYR 83 SER 84 VAL 85 VAL 86 GLY 87 GLY 88 ALA 89 ALA 90 LEU 91 PRO 92 ASP 93 THR 94 ALA 95 GLU 96 LYS 97 ILE 98 THR 99 PHE 100 ASP 101 SER 102 LYS 103 LEU 104 VAL 105 ALA 106 GLY 107 PRO 108 ASN 109 GLY 110 GLY 111 SER 112 ALA 113 GLY 114 LYS 115 LEU 116 THR 117 VAL 118 LYS 119 TYR 120 GLU 121 THR 122 LYS 123 GLY 124 ASP 125 ALA 126 GLU 127 PRO 128 ASN 129 GLN 130 ASP 131 GLU 132 LEU 133 LYS 134 THR 135 GLY 136 LYS 137 ALA 138 LYS 139 ALA 140 ASP 141 ALA 142 LEU 143 PHE 144 LYS 145 ALA 146 ILE 147 GLU 148 ALA 149 TYR 150 LEU 151 LEU 152 ALA 153 HIS 154 PRO 155 ASP 156 TYR 157 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K7H "Nmr Solution Structure Of Soybean Allergen Gly M 4" 100.00 157 100.00 100.00 3.12e-105 EMBL CAA42646 "unnamed protein product [Glycine max]" 100.00 158 100.00 100.00 1.77e-105 EMBL CAC18803 "stress-induced protein SAM22-like [Glycine max]" 64.97 102 98.04 98.04 2.10e-61 GB ABB73065 "pathogenesis-related protein PR-10 [Glycine max]" 71.34 112 99.11 99.11 7.23e-70 GB ACU15400 "unknown [Glycine max]" 100.00 158 100.00 100.00 1.77e-105 GB ADR51747 "PR10-like protein [Glycine max]" 100.00 158 100.00 100.00 1.77e-105 GB KHN02927 "Stress-induced protein SAM22 [Glycine soja]" 100.00 158 100.00 100.00 1.77e-105 GB KHN02928 "Stress-induced protein SAM22 [Glycine soja]" 100.00 158 100.00 100.00 1.77e-105 REF NP_001236038 "stress-induced protein SAM22 [Glycine max]" 100.00 158 100.00 100.00 1.77e-105 REF XP_006582821 "PREDICTED: PR10-like protein isoform X1 [Glycine max]" 100.00 158 100.00 100.00 1.77e-105 SP P26987 "RecName: Full=Stress-induced protein SAM22; AltName: Full=Starvation-associated message 22; AltName: Allergen=Gly m 4 [Glycine " 100.00 158 100.00 100.00 1.77e-105 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SAM22 soybean 3847 Eukaryota Viridiplantae Glycine max 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 $SAM22 'recombinant technology' 'E. coli' Escherichia coli BL21/DE3 plasmid pET11a 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 $SAM22 1.5 mM '[U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SAM22 . mM 0.7 1.5 '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NDEE _Saveframe_category software _Name NDEE _Version . loop_ _Task 'spectral analysis' stop_ _Details 'SpinUp Inc., Dortmund, Germany' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'spectral analysis' stop_ _Details ; Bruce A. Johnson, Merck and Co., Whitehouse Station, NJ ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_1H,15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,15N HSQC' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D_1H,15N-TOCSY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N-TOCSY-HSQC' _Sample_label . save_ save_3D_1H,15N-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N-NOESY-HSQC' _Sample_label . save_ save_3D_1H,15N/1H,15N-HMQC-NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N/1H,15N-HMQC-NOESY-HSQC' _Sample_label . save_ save_1H,13C_CTHSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,13C CTHSQC' _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CBCACO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_H(CCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_H(C)CH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _Sample_label . save_ save_(H)CCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-COSY _Sample_label . save_ save_HC(C)H-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _Sample_label . save_ save_3D_1H,13C-NOESY-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,13C-NOESY-HSQC' _Sample_label . save_ save_3D_1H,13C/1H,15N-HMQC-NOESY-HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,13C/1H,15N-HMQC-NOESY-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N-TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,15N/1H,15N-HMQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,13C CTHSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name H(C)CH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,13C-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H,13C/1H,15N-HMQC-NOESY-HSQC' _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 7.0 0.2 n/a temperature 298 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 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SAM22 _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 GLY HA2 H 3.88 0.02 1 2 . 1 GLY HA3 H 3.88 0.02 1 3 . 1 GLY C C 179.15 0.20 1 4 . 1 GLY CA C 43.49 0.20 1 5 . 2 VAL H H 8.38 0.02 1 6 . 2 VAL HA H 4.83 0.02 1 7 . 2 VAL HB H 1.81 0.02 1 8 . 2 VAL HG1 H 0.84 0.02 2 9 . 2 VAL HG2 H 0.73 0.02 2 10 . 2 VAL C C 174.33 0.20 1 11 . 2 VAL CA C 62.21 0.20 1 12 . 2 VAL CB C 33.66 0.20 1 13 . 2 VAL CG1 C 21.39 0.20 2 14 . 2 VAL CG2 C 21.36 0.20 2 15 . 2 VAL N N 120.61 0.20 1 16 . 3 PHE H H 8.97 0.02 1 17 . 3 PHE HA H 4.72 0.02 1 18 . 3 PHE HB2 H 3.11 0.02 2 19 . 3 PHE HB3 H 2.94 0.02 2 20 . 3 PHE HD1 H 7.35 0.02 1 21 . 3 PHE HD2 H 7.35 0.02 1 22 . 3 PHE HE1 H 7.38 0.02 1 23 . 3 PHE HE2 H 7.38 0.02 1 24 . 3 PHE C C 174.29 0.20 1 25 . 3 PHE CA C 57.08 0.20 1 26 . 3 PHE CB C 41.92 0.20 1 27 . 3 PHE N N 128.89 0.20 1 28 . 4 THR H H 8.38 0.02 1 29 . 4 THR HA H 5.57 0.02 1 30 . 4 THR HB H 3.84 0.02 1 31 . 4 THR HG2 H 1.03 0.02 1 32 . 4 THR C C 173.53 0.20 1 33 . 4 THR CA C 61.18 0.20 1 34 . 4 THR CB C 70.71 0.20 1 35 . 4 THR CG2 C 21.66 0.20 1 36 . 4 THR N N 118.94 0.20 1 37 . 5 PHE H H 9.10 0.02 1 38 . 5 PHE HA H 4.88 0.02 1 39 . 5 PHE HB2 H 3.27 0.02 2 40 . 5 PHE HB3 H 2.95 0.02 2 41 . 5 PHE HD1 H 7.19 0.02 1 42 . 5 PHE HD2 H 7.19 0.02 1 43 . 5 PHE HE1 H 7.13 0.02 1 44 . 5 PHE HE2 H 7.13 0.02 1 45 . 5 PHE C C 173.29 0.20 1 46 . 5 PHE CA C 56.66 0.20 1 47 . 5 PHE CB C 41.76 0.20 1 48 . 5 PHE N N 123.59 0.20 1 49 . 6 GLU H H 8.65 0.02 1 50 . 6 GLU HA H 5.42 0.02 1 51 . 6 GLU HB2 H 1.98 0.02 2 52 . 6 GLU HB3 H 1.95 0.02 2 53 . 6 GLU HG2 H 2.21 0.02 1 54 . 6 GLU HG3 H 2.21 0.02 1 55 . 6 GLU C C 174.89 0.20 1 56 . 6 GLU CA C 54.90 0.20 1 57 . 6 GLU CB C 33.47 0.20 1 58 . 6 GLU CG C 36.61 0.20 1 59 . 6 GLU N N 121.18 0.20 1 60 . 7 ASP H H 9.29 0.02 1 61 . 7 ASP HA H 5.09 0.02 1 62 . 7 ASP HB2 H 2.69 0.02 2 63 . 7 ASP HB3 H 2.53 0.02 2 64 . 7 ASP C C 175.04 0.20 1 65 . 7 ASP CA C 52.57 0.20 1 66 . 7 ASP CB C 45.44 0.20 1 67 . 7 ASP N N 123.50 0.20 1 68 . 8 GLU H H 9.01 0.02 1 69 . 8 GLU HA H 4.88 0.02 1 70 . 8 GLU HB2 H 2.10 0.02 2 71 . 8 GLU HB3 H 1.96 0.02 2 72 . 8 GLU HG2 H 2.34 0.02 1 73 . 8 GLU HG3 H 2.34 0.02 1 74 . 8 GLU C C 176.13 0.20 1 75 . 8 GLU CA C 55.57 0.20 1 76 . 8 GLU CB C 32.28 0.20 1 77 . 8 GLU CG C 36.40 0.20 1 78 . 8 GLU N N 121.18 0.20 1 79 . 9 ILE H H 7.97 0.02 1 80 . 9 ILE HA H 4.05 0.02 1 81 . 9 ILE HB H 1.15 0.02 1 82 . 9 ILE HG12 H 1.20 0.02 2 83 . 9 ILE HG13 H 0.71 0.02 2 84 . 9 ILE HG2 H 0.57 0.02 1 85 . 9 ILE HD1 H 0.60 0.02 1 86 . 9 ILE C C 174.80 0.20 1 87 . 9 ILE CA C 60.29 0.20 1 88 . 9 ILE CB C 40.24 0.20 1 89 . 9 ILE CG1 C 27.61 0.20 1 90 . 9 ILE CG2 C 16.73 0.20 1 91 . 9 ILE CD1 C 13.67 0.20 1 92 . 9 ILE N N 122.70 0.20 1 93 . 10 ASN H H 8.53 0.02 1 94 . 10 ASN HA H 5.22 0.02 1 95 . 10 ASN HB2 H 2.71 0.02 2 96 . 10 ASN HB3 H 2.66 0.02 2 97 . 10 ASN HD21 H 7.69 0.02 2 98 . 10 ASN HD22 H 6.94 0.02 2 99 . 10 ASN C C 173.75 0.20 1 100 . 10 ASN CA C 53.22 0.20 1 101 . 10 ASN CB C 41.66 0.20 1 102 . 10 ASN CG C 177.32 0.20 1 103 . 10 ASN N N 123.87 0.20 1 104 . 10 ASN ND2 N 113.42 0.20 1 105 . 11 SER H H 8.54 0.02 1 106 . 11 SER HA H 5.25 0.02 1 107 . 11 SER HB2 H 4.00 0.02 2 108 . 11 SER HB3 H 3.51 0.02 2 109 . 11 SER CA C 55.22 0.20 1 110 . 11 SER CB C 66.96 0.20 1 111 . 11 SER N N 117.13 0.20 1 112 . 12 PRO HA H 4.73 0.02 1 113 . 12 PRO HB2 H 2.40 0.02 2 114 . 12 PRO HB3 H 1.97 0.02 2 115 . 12 PRO HG2 H 2.08 0.02 2 116 . 12 PRO HG3 H 1.90 0.02 2 117 . 12 PRO HD2 H 3.98 0.02 2 118 . 12 PRO HD3 H 3.88 0.02 2 119 . 12 PRO C C 176.95 0.20 1 120 . 12 PRO CA C 63.38 0.20 1 121 . 12 PRO CB C 32.37 0.20 1 122 . 12 PRO CG C 27.42 0.20 1 123 . 12 PRO CD C 51.70 0.20 1 124 . 13 VAL H H 7.95 0.02 1 125 . 13 VAL HA H 3.83 0.02 1 126 . 13 VAL HB H 1.95 0.02 1 127 . 13 VAL HG1 H 0.92 0.02 2 128 . 13 VAL HG2 H 1.17 0.02 2 129 . 13 VAL C C 174.36 0.20 1 130 . 13 VAL CA C 62.87 0.20 1 131 . 13 VAL CB C 31.90 0.20 1 132 . 13 VAL CG1 C 22.86 0.20 2 133 . 13 VAL CG2 C 22.44 0.20 2 134 . 13 VAL N N 120.83 0.20 1 135 . 14 ALA H H 8.65 0.02 1 136 . 14 ALA HA H 4.43 0.02 1 137 . 14 ALA HB H 1.59 0.02 1 138 . 14 ALA CA C 51.41 0.20 1 139 . 14 ALA CB C 17.85 0.20 1 140 . 14 ALA N N 130.49 0.20 1 141 . 15 PRO HA H 4.46 0.02 1 142 . 15 PRO HB2 H 2.09 0.02 2 143 . 15 PRO HB3 H 1.87 0.02 2 144 . 15 PRO HG2 H 2.05 0.02 2 145 . 15 PRO HG3 H 1.98 0.02 2 146 . 15 PRO HD2 H 3.76 0.02 1 147 . 15 PRO HD3 H 3.76 0.02 1 148 . 15 PRO C C 178.41 0.20 1 149 . 15 PRO CA C 66.17 0.20 1 150 . 15 PRO CB C 31.76 0.20 1 151 . 15 PRO CG C 27.36 0.20 1 152 . 15 PRO CD C 49.96 0.20 1 153 . 16 ALA H H 8.54 0.02 1 154 . 16 ALA HA H 4.10 0.02 1 155 . 16 ALA HB H 1.50 0.02 1 156 . 16 ALA C C 180.66 0.20 1 157 . 16 ALA CA C 55.48 0.20 1 158 . 16 ALA CB C 18.19 0.20 1 159 . 16 ALA N N 117.19 0.20 1 160 . 17 THR H H 7.04 0.02 1 161 . 17 THR HA H 4.01 0.02 1 162 . 17 THR HB H 4.17 0.02 1 163 . 17 THR HG2 H 1.44 0.02 1 164 . 17 THR C C 174.60 0.20 1 165 . 17 THR CA C 66.22 0.20 1 166 . 17 THR CB C 68.96 0.20 1 167 . 17 THR CG2 C 23.53 0.20 1 168 . 17 THR N N 115.87 0.20 1 169 . 18 LEU H H 8.15 0.02 1 170 . 18 LEU HA H 3.79 0.02 1 171 . 18 LEU HB2 H 1.71 0.02 2 172 . 18 LEU HB3 H 1.39 0.02 2 173 . 18 LEU HG H 1.54 0.02 1 174 . 18 LEU HD1 H 0.87 0.02 2 175 . 18 LEU HD2 H 0.70 0.02 2 176 . 18 LEU C C 177.33 0.20 1 177 . 18 LEU CA C 58.02 0.20 1 178 . 18 LEU CB C 42.31 0.20 1 179 . 18 LEU CG C 26.80 0.20 1 180 . 18 LEU CD1 C 24.68 0.20 2 181 . 18 LEU CD2 C 22.75 0.20 2 182 . 18 LEU N N 122.46 0.20 1 183 . 19 TYR H H 8.70 0.02 1 184 . 19 TYR HA H 3.66 0.02 1 185 . 19 TYR HB2 H 3.07 0.02 2 186 . 19 TYR HB3 H 2.95 0.02 2 187 . 19 TYR HD1 H 6.90 0.02 1 188 . 19 TYR HD2 H 6.90 0.02 1 189 . 19 TYR HE1 H 6.50 0.02 1 190 . 19 TYR HE2 H 6.50 0.02 1 191 . 19 TYR C C 176.71 0.20 1 192 . 19 TYR CA C 62.83 0.20 1 193 . 19 TYR CB C 39.86 0.20 1 194 . 19 TYR N N 116.49 0.20 1 195 . 20 LYS H H 7.56 0.02 1 196 . 20 LYS HA H 4.04 0.02 1 197 . 20 LYS HB2 H 2.12 0.02 2 198 . 20 LYS HB3 H 2.03 0.02 2 199 . 20 LYS HG2 H 1.35 0.02 1 200 . 20 LYS HG3 H 1.35 0.02 1 201 . 20 LYS HD2 H 1.64 0.02 1 202 . 20 LYS HD3 H 1.64 0.02 1 203 . 20 LYS HE2 H 2.81 0.02 1 204 . 20 LYS HE3 H 2.81 0.02 1 205 . 20 LYS C C 177.26 0.20 1 206 . 20 LYS CA C 59.67 0.20 1 207 . 20 LYS CB C 33.08 0.20 1 208 . 20 LYS CG C 25.43 0.20 1 209 . 20 LYS CD C 30.29 0.20 1 210 . 20 LYS CE C 41.96 0.20 1 211 . 20 LYS N N 117.90 0.20 1 212 . 21 ALA H H 7.70 0.02 1 213 . 21 ALA HA H 3.88 0.02 1 214 . 21 ALA HB H 1.25 0.02 1 215 . 21 ALA C C 176.14 0.20 1 216 . 21 ALA CA C 54.98 0.20 1 217 . 21 ALA CB C 20.97 0.20 1 218 . 21 ALA N N 119.18 0.20 1 219 . 22 LEU H H 7.59 0.02 1 220 . 22 LEU HA H 3.87 0.02 1 221 . 22 LEU HB2 H 1.42 0.02 2 222 . 22 LEU HB3 H 1.16 0.02 2 223 . 22 LEU HG H 1.63 0.02 1 224 . 22 LEU HD1 H 0.83 0.02 2 225 . 22 LEU HD2 H 0.74 0.02 2 226 . 22 LEU C C 177.90 0.20 1 227 . 22 LEU CA C 55.99 0.20 1 228 . 22 LEU CB C 43.98 0.20 1 229 . 22 LEU CG C 26.74 0.20 1 230 . 22 LEU CD1 C 25.75 0.20 2 231 . 22 LEU CD2 C 23.24 0.20 2 232 . 22 LEU N N 109.68 0.20 1 233 . 23 VAL H H 7.71 0.02 1 234 . 23 VAL HA H 3.53 0.02 1 235 . 23 VAL HB H 1.05 0.02 1 236 . 23 VAL HG1 H 0.50 0.02 2 237 . 23 VAL HG2 H -0.47 0.02 2 238 . 23 VAL C C 177.40 0.20 1 239 . 23 VAL CA C 63.93 0.20 1 240 . 23 VAL CB C 33.13 0.20 1 241 . 23 VAL CG1 C 20.86 0.20 2 242 . 23 VAL CG2 C 19.77 0.20 2 243 . 23 VAL N N 115.62 0.20 1 244 . 24 THR H H 7.00 0.02 1 245 . 24 THR HA H 3.94 0.02 1 246 . 24 THR HB H 4.26 0.02 1 247 . 24 THR HG2 H 1.33 0.02 1 248 . 24 THR C C 175.55 0.20 1 249 . 24 THR CA C 65.52 0.20 1 250 . 24 THR CB C 69.00 0.20 1 251 . 24 THR CG2 C 22.35 0.20 1 252 . 24 THR N N 113.45 0.20 1 253 . 25 ASP H H 9.77 0.02 1 254 . 25 ASP HA H 5.20 0.02 1 255 . 25 ASP HB2 H 2.72 0.02 2 256 . 25 ASP HB3 H 2.12 0.02 2 257 . 25 ASP C C 177.20 0.20 1 258 . 25 ASP CA C 52.58 0.20 1 259 . 25 ASP CB C 43.73 0.20 1 260 . 25 ASP N N 122.71 0.20 1 261 . 26 ALA H H 6.67 0.02 1 262 . 26 ALA HA H 4.09 0.02 1 263 . 26 ALA HB H 1.13 0.02 1 264 . 26 ALA C C 179.37 0.20 1 265 . 26 ALA CA C 55.74 0.20 1 266 . 26 ALA CB C 19.05 0.20 1 267 . 26 ALA N N 123.77 0.20 1 268 . 27 ASP H H 8.43 0.02 1 269 . 27 ASP HA H 4.08 0.02 1 270 . 27 ASP HB2 H 2.51 0.02 2 271 . 27 ASP HB3 H 2.45 0.02 2 272 . 27 ASP C C 176.48 0.20 1 273 . 27 ASP CA C 57.11 0.20 1 274 . 27 ASP CB C 39.58 0.20 1 275 . 27 ASP N N 115.39 0.20 1 276 . 28 ASN H H 7.41 0.02 1 277 . 28 ASN HA H 4.65 0.02 1 278 . 28 ASN HB2 H 2.74 0.02 1 279 . 28 ASN HB3 H 2.74 0.02 1 280 . 28 ASN HD21 H 8.39 0.02 2 281 . 28 ASN HD22 H 7.03 0.02 2 282 . 28 ASN C C 176.58 0.20 1 283 . 28 ASN CA C 53.95 0.20 1 284 . 28 ASN CB C 40.01 0.20 1 285 . 28 ASN CG C 176.64 0.20 1 286 . 28 ASN N N 113.14 0.20 1 287 . 28 ASN ND2 N 116.32 0.20 1 288 . 29 VAL H H 7.65 0.02 1 289 . 29 VAL HA H 3.28 0.02 1 290 . 29 VAL HB H 1.74 0.02 1 291 . 29 VAL HG1 H 0.74 0.02 2 292 . 29 VAL HG2 H 0.34 0.02 2 293 . 29 VAL C C 176.82 0.20 1 294 . 29 VAL CA C 65.72 0.20 1 295 . 29 VAL CB C 32.80 0.20 1 296 . 29 VAL CG1 C 23.13 0.20 2 297 . 29 VAL CG2 C 22.25 0.20 2 298 . 29 VAL N N 120.27 0.20 1 299 . 30 ILE H H 8.54 0.02 1 300 . 30 ILE HA H 3.35 0.02 1 301 . 30 ILE HB H 1.73 0.02 1 302 . 30 ILE HG12 H 1.65 0.02 2 303 . 30 ILE HG13 H 0.80 0.02 2 304 . 30 ILE HG2 H 0.62 0.02 1 305 . 30 ILE HD1 H 0.75 0.02 1 306 . 30 ILE CA C 68.64 0.20 1 307 . 30 ILE CB C 36.31 0.20 1 308 . 30 ILE CG1 C 31.11 0.20 1 309 . 30 ILE CG2 C 17.44 0.20 1 310 . 30 ILE CD1 C 13.46 0.20 1 311 . 30 ILE N N 120.07 0.20 1 312 . 31 PRO HA H 3.13 0.02 1 313 . 31 PRO HB2 H 1.86 0.02 2 314 . 31 PRO HB3 H 1.36 0.02 2 315 . 31 PRO HG2 H 1.87 0.02 2 316 . 31 PRO HG3 H 1.25 0.02 2 317 . 31 PRO HD2 H 3.07 0.02 2 318 . 31 PRO HD3 H 2.94 0.02 2 319 . 31 PRO C C 177.51 0.20 1 320 . 31 PRO CA C 64.67 0.20 1 321 . 31 PRO CB C 31.41 0.20 1 322 . 31 PRO CG C 28.04 0.20 1 323 . 31 PRO CD C 50.13 0.20 1 324 . 32 LYS H H 6.60 0.02 1 325 . 32 LYS HA H 4.05 0.02 1 326 . 32 LYS HB2 H 1.53 0.02 2 327 . 32 LYS HB3 H 1.13 0.02 2 328 . 32 LYS HG2 H 1.33 0.02 2 329 . 32 LYS HG3 H 1.20 0.02 2 330 . 32 LYS HD2 H 1.38 0.02 1 331 . 32 LYS HD3 H 1.38 0.02 1 332 . 32 LYS HE2 H 2.93 0.02 1 333 . 32 LYS HE3 H 2.93 0.02 1 334 . 32 LYS C C 176.86 0.20 1 335 . 32 LYS CA C 56.37 0.20 1 336 . 32 LYS CB C 33.33 0.20 1 337 . 32 LYS CG C 25.18 0.20 1 338 . 32 LYS CD C 29.33 0.20 1 339 . 32 LYS CE C 42.39 0.20 1 340 . 32 LYS N N 112.39 0.20 1 341 . 33 ALA H H 7.67 0.02 1 342 . 33 ALA HA H 4.03 0.02 1 343 . 33 ALA HB H 0.87 0.02 1 344 . 33 ALA C C 177.13 0.20 1 345 . 33 ALA CA C 52.96 0.20 1 346 . 33 ALA CB C 20.38 0.20 1 347 . 33 ALA N N 119.87 0.20 1 348 . 34 LEU H H 7.60 0.02 1 349 . 34 LEU HA H 4.50 0.02 1 350 . 34 LEU HB2 H 1.66 0.02 2 351 . 34 LEU HB3 H 1.36 0.02 2 352 . 34 LEU HG H 1.49 0.02 1 353 . 34 LEU HD1 H 0.69 0.02 1 354 . 34 LEU HD2 H 0.69 0.02 1 355 . 34 LEU C C 176.21 0.20 1 356 . 34 LEU CA C 53.91 0.20 1 357 . 34 LEU CB C 43.33 0.20 1 358 . 34 LEU CG C 27.11 0.20 1 359 . 34 LEU CD1 C 24.49 0.20 1 360 . 34 LEU CD2 C 24.49 0.20 1 361 . 34 LEU N N 118.36 0.20 1 362 . 35 ASP H H 8.75 0.02 1 363 . 35 ASP HA H 4.41 0.02 1 364 . 35 ASP HB2 H 2.74 0.02 1 365 . 35 ASP HB3 H 2.74 0.02 1 366 . 35 ASP C C 176.66 0.20 1 367 . 35 ASP CA C 56.47 0.20 1 368 . 35 ASP CB C 40.71 0.20 1 369 . 35 ASP N N 126.31 0.20 1 370 . 36 SER H H 8.21 0.02 1 371 . 36 SER HA H 4.42 0.02 1 372 . 36 SER HB2 H 4.41 0.02 2 373 . 36 SER HB3 H 4.07 0.02 2 374 . 36 SER C C 174.40 0.20 1 375 . 36 SER CA C 58.30 0.20 1 376 . 36 SER CB C 63.30 0.20 1 377 . 36 SER N N 111.74 0.20 1 378 . 37 PHE H H 7.71 0.02 1 379 . 37 PHE HA H 4.13 0.02 1 380 . 37 PHE HB2 H 3.31 0.02 2 381 . 37 PHE HB3 H 2.87 0.02 2 382 . 37 PHE HD1 H 7.03 0.02 1 383 . 37 PHE HD2 H 7.03 0.02 1 384 . 37 PHE HE1 H 7.10 0.02 1 385 . 37 PHE HE2 H 7.10 0.02 1 386 . 37 PHE C C 174.38 0.20 1 387 . 37 PHE CA C 59.97 0.20 1 388 . 37 PHE CB C 40.13 0.20 1 389 . 37 PHE N N 121.33 0.20 1 390 . 38 LYS H H 8.38 0.02 1 391 . 38 LYS HA H 4.43 0.02 1 392 . 38 LYS HB2 H 1.57 0.02 2 393 . 38 LYS HB3 H 1.37 0.02 2 394 . 38 LYS HG2 H 1.35 0.02 2 395 . 38 LYS HG3 H 1.29 0.02 2 396 . 38 LYS HD2 H 1.57 0.02 1 397 . 38 LYS HD3 H 1.57 0.02 1 398 . 38 LYS HE2 H 2.87 0.02 1 399 . 38 LYS HE3 H 2.87 0.02 1 400 . 38 LYS C C 175.50 0.20 1 401 . 38 LYS CA C 56.23 0.20 1 402 . 38 LYS CB C 34.09 0.20 1 403 . 38 LYS CG C 24.13 0.20 1 404 . 38 LYS CD C 28.56 0.20 1 405 . 38 LYS CE C 41.98 0.20 1 406 . 38 LYS N N 123.96 0.20 1 407 . 39 SER H H 7.28 0.02 1 408 . 39 SER HA H 4.44 0.02 1 409 . 39 SER HB2 H 3.78 0.02 1 410 . 39 SER HB3 H 3.78 0.02 1 411 . 39 SER C C 171.96 0.20 1 412 . 39 SER CA C 58.78 0.20 1 413 . 39 SER CB C 65.26 0.20 1 414 . 39 SER N N 109.85 0.20 1 415 . 40 VAL H H 8.73 0.02 1 416 . 40 VAL HA H 5.14 0.02 1 417 . 40 VAL HB H 2.15 0.02 1 418 . 40 VAL HG1 H 1.02 0.02 2 419 . 40 VAL HG2 H 1.03 0.02 2 420 . 40 VAL C C 172.98 0.20 1 421 . 40 VAL CA C 60.82 0.20 1 422 . 40 VAL CB C 34.71 0.20 1 423 . 40 VAL CG1 C 21.98 0.20 2 424 . 40 VAL CG2 C 19.60 0.20 2 425 . 40 VAL N N 119.64 0.20 1 426 . 41 GLU H H 8.36 0.02 1 427 . 41 GLU HA H 4.70 0.02 1 428 . 41 GLU HB2 H 1.94 0.02 2 429 . 41 GLU HB3 H 1.90 0.02 2 430 . 41 GLU HG2 H 2.11 0.02 2 431 . 41 GLU HG3 H 2.04 0.02 2 432 . 41 GLU C C 174.53 0.20 1 433 . 41 GLU CA C 54.27 0.20 1 434 . 41 GLU CB C 34.32 0.20 1 435 . 41 GLU CG C 36.14 0.20 1 436 . 41 GLU N N 124.45 0.20 1 437 . 42 ASN H H 9.09 0.02 1 438 . 42 ASN HA H 5.19 0.02 1 439 . 42 ASN HB2 H 2.80 0.02 2 440 . 42 ASN HB3 H 2.48 0.02 2 441 . 42 ASN HD21 H 7.34 0.02 2 442 . 42 ASN HD22 H 7.09 0.02 2 443 . 42 ASN C C 175.37 0.20 1 444 . 42 ASN CA C 52.64 0.20 1 445 . 42 ASN CB C 37.39 0.20 1 446 . 42 ASN CG C 175.43 0.20 1 447 . 42 ASN N N 123.27 0.20 1 448 . 42 ASN ND2 N 110.61 0.20 1 449 . 43 VAL H H 9.08 0.02 1 450 . 43 VAL HA H 4.04 0.02 1 451 . 43 VAL HB H 2.00 0.02 1 452 . 43 VAL HG1 H 0.94 0.02 2 453 . 43 VAL HG2 H 0.89 0.02 2 454 . 43 VAL C C 176.37 0.20 1 455 . 43 VAL CA C 63.95 0.20 1 456 . 43 VAL CB C 32.61 0.20 1 457 . 43 VAL CG1 C 21.72 0.20 2 458 . 43 VAL CG2 C 21.47 0.20 2 459 . 43 VAL N N 125.41 0.20 1 460 . 44 GLU H H 7.67 0.02 1 461 . 44 GLU HA H 4.54 0.02 1 462 . 44 GLU HB2 H 2.05 0.02 2 463 . 44 GLU HB3 H 1.99 0.02 2 464 . 44 GLU HG2 H 2.27 0.02 2 465 . 44 GLU HG3 H 2.23 0.02 2 466 . 44 GLU C C 175.61 0.20 1 467 . 44 GLU CA C 56.26 0.20 1 468 . 44 GLU CB C 33.33 0.20 1 469 . 44 GLU CG C 36.30 0.20 1 470 . 44 GLU N N 117.71 0.20 1 471 . 45 GLY H H 8.54 0.02 1 472 . 45 GLY HA2 H 4.56 0.02 2 473 . 45 GLY HA3 H 3.80 0.02 2 474 . 45 GLY C C 173.50 0.20 1 475 . 45 GLY CA C 44.77 0.20 1 476 . 45 GLY N N 109.96 0.20 1 477 . 46 ASN H H 8.35 0.02 1 478 . 46 ASN HA H 4.99 0.02 1 479 . 46 ASN HB2 H 2.90 0.02 2 480 . 46 ASN HB3 H 2.87 0.02 2 481 . 46 ASN HD21 H 7.58 0.02 2 482 . 46 ASN HD22 H 6.85 0.02 2 483 . 46 ASN C C 175.71 0.20 1 484 . 46 ASN CA C 52.57 0.20 1 485 . 46 ASN CB C 39.93 0.20 1 486 . 46 ASN CG C 177.86 0.20 1 487 . 46 ASN N N 114.30 0.20 1 488 . 46 ASN ND2 N 111.67 0.20 1 489 . 47 GLY H H 8.70 0.02 1 490 . 47 GLY HA2 H 4.76 0.02 2 491 . 47 GLY HA3 H 3.46 0.02 2 492 . 47 GLY C C 174.58 0.20 1 493 . 47 GLY CA C 45.35 0.20 1 494 . 47 GLY N N 110.29 0.20 1 495 . 48 GLY H H 8.22 0.02 1 496 . 48 GLY HA2 H 4.37 0.02 2 497 . 48 GLY HA3 H 4.07 0.02 2 498 . 48 GLY CA C 44.04 0.20 1 499 . 48 GLY N N 107.04 0.20 1 500 . 49 PRO HA H 3.96 0.02 1 501 . 49 PRO HB2 H 2.26 0.02 2 502 . 49 PRO HB3 H 1.99 0.02 2 503 . 49 PRO HG2 H 2.48 0.02 2 504 . 49 PRO HG3 H 1.81 0.02 2 505 . 49 PRO HD2 H 3.72 0.02 1 506 . 49 PRO HD3 H 3.72 0.02 1 507 . 49 PRO C C 176.51 0.20 1 508 . 49 PRO CA C 64.92 0.20 1 509 . 49 PRO CB C 31.36 0.20 1 510 . 49 PRO CG C 29.04 0.20 1 511 . 49 PRO CD C 49.88 0.20 1 512 . 50 GLY H H 9.38 0.02 1 513 . 50 GLY HA2 H 4.56 0.02 2 514 . 50 GLY HA3 H 3.48 0.02 2 515 . 50 GLY C C 174.09 0.20 1 516 . 50 GLY CA C 44.90 0.20 1 517 . 50 GLY N N 114.72 0.20 1 518 . 51 THR H H 7.98 0.02 1 519 . 51 THR HA H 4.58 0.02 1 520 . 51 THR HB H 4.04 0.02 1 521 . 51 THR HG1 H 6.37 0.02 1 522 . 51 THR HG2 H 1.18 0.02 1 523 . 51 THR C C 173.40 0.20 1 524 . 51 THR CA C 64.38 0.20 1 525 . 51 THR CB C 69.85 0.20 1 526 . 51 THR CG2 C 20.18 0.20 1 527 . 51 THR N N 118.86 0.20 1 528 . 52 ILE H H 8.62 0.02 1 529 . 52 ILE HA H 5.10 0.02 1 530 . 52 ILE HB H 1.71 0.02 1 531 . 52 ILE HG12 H 1.77 0.02 2 532 . 52 ILE HG13 H 0.94 0.02 2 533 . 52 ILE HG2 H 0.79 0.02 1 534 . 52 ILE HD1 H 0.87 0.02 1 535 . 52 ILE C C 174.92 0.20 1 536 . 52 ILE CA C 60.13 0.20 1 537 . 52 ILE CB C 39.44 0.20 1 538 . 52 ILE CG1 C 27.66 0.20 1 539 . 52 ILE CG2 C 17.71 0.20 1 540 . 52 ILE CD1 C 12.68 0.20 1 541 . 52 ILE N N 126.01 0.20 1 542 . 53 LYS H H 9.76 0.02 1 543 . 53 LYS HA H 5.28 0.02 1 544 . 53 LYS HB2 H 1.72 0.02 2 545 . 53 LYS HB3 H 1.60 0.02 2 546 . 53 LYS HG2 H 1.60 0.02 1 547 . 53 LYS HG3 H 1.60 0.02 1 548 . 53 LYS HD2 H 1.59 0.02 1 549 . 53 LYS HD3 H 1.59 0.02 1 550 . 53 LYS HE2 H 2.89 0.02 2 551 . 53 LYS HE3 H 2.83 0.02 2 552 . 53 LYS C C 174.48 0.20 1 553 . 53 LYS CA C 54.55 0.20 1 554 . 53 LYS CB C 35.70 0.20 1 555 . 53 LYS CG C 24.74 0.20 1 556 . 53 LYS CD C 29.27 0.20 1 557 . 53 LYS CE C 41.43 0.20 1 558 . 53 LYS N N 127.90 0.20 1 559 . 54 LYS H H 9.38 0.02 1 560 . 54 LYS HA H 5.29 0.02 1 561 . 54 LYS HB2 H 1.73 0.02 2 562 . 54 LYS HB3 H 1.36 0.02 2 563 . 54 LYS HG2 H 1.02 0.02 2 564 . 54 LYS HG3 H 1.00 0.02 2 565 . 54 LYS HD2 H 1.23 0.02 2 566 . 54 LYS HD3 H 1.15 0.02 2 567 . 54 LYS HE2 H 2.17 0.02 2 568 . 54 LYS HE3 H 1.85 0.02 2 569 . 54 LYS C C 176.14 0.20 1 570 . 54 LYS CA C 54.79 0.20 1 571 . 54 LYS CB C 35.78 0.20 1 572 . 54 LYS CG C 25.42 0.20 1 573 . 54 LYS CD C 29.51 0.20 1 574 . 54 LYS CE C 41.07 0.20 1 575 . 54 LYS N N 123.95 0.20 1 576 . 55 ILE H H 9.09 0.02 1 577 . 55 ILE HA H 4.91 0.02 1 578 . 55 ILE HB H 1.77 0.02 1 579 . 55 ILE HG12 H 1.45 0.02 2 580 . 55 ILE HG13 H 0.93 0.02 2 581 . 55 ILE HG2 H 0.87 0.02 1 582 . 55 ILE HD1 H 0.55 0.02 1 583 . 55 ILE C C 175.29 0.20 1 584 . 55 ILE CA C 61.11 0.20 1 585 . 55 ILE CB C 39.90 0.20 1 586 . 55 ILE CG1 C 28.81 0.20 1 587 . 55 ILE CG2 C 18.11 0.20 1 588 . 55 ILE CD1 C 14.07 0.20 1 589 . 55 ILE N N 132.35 0.20 1 590 . 56 THR H H 9.09 0.02 1 591 . 56 THR HA H 5.22 0.02 1 592 . 56 THR HB H 4.00 0.02 1 593 . 56 THR HG2 H 1.13 0.02 1 594 . 56 THR C C 173.85 0.20 1 595 . 56 THR CA C 62.09 0.20 1 596 . 56 THR CB C 69.28 0.20 1 597 . 56 THR CG2 C 21.92 0.20 1 598 . 56 THR N N 123.49 0.20 1 599 . 57 PHE H H 8.95 0.02 1 600 . 57 PHE HA H 5.20 0.02 1 601 . 57 PHE HB2 H 2.85 0.02 2 602 . 57 PHE HB3 H 2.67 0.02 2 603 . 57 PHE HD1 H 6.90 0.02 1 604 . 57 PHE HD2 H 6.90 0.02 1 605 . 57 PHE HE1 H 7.10 0.02 1 606 . 57 PHE HE2 H 7.10 0.02 1 607 . 57 PHE HZ H 7.03 0.02 1 608 . 57 PHE C C 171.52 0.20 1 609 . 57 PHE CA C 55.68 0.20 1 610 . 57 PHE CB C 41.16 0.20 1 611 . 57 PHE N N 124.24 0.20 1 612 . 58 LEU H H 8.50 0.02 1 613 . 58 LEU HA H 5.08 0.02 1 614 . 58 LEU HB2 H 1.52 0.02 1 615 . 58 LEU HB3 H 1.52 0.02 1 616 . 58 LEU HG H 1.45 0.02 1 617 . 58 LEU HD1 H 0.73 0.02 2 618 . 58 LEU HD2 H 0.76 0.02 2 619 . 58 LEU C C 176.99 0.20 1 620 . 58 LEU CA C 53.56 0.20 1 621 . 58 LEU CB C 44.63 0.20 1 622 . 58 LEU CG C 27.70 0.20 1 623 . 58 LEU CD1 C 24.69 0.20 2 624 . 58 LEU CD2 C 24.67 0.20 2 625 . 58 LEU N N 120.70 0.20 1 626 . 59 GLU H H 8.94 0.02 1 627 . 59 GLU HA H 4.52 0.02 1 628 . 59 GLU HB2 H 2.01 0.02 2 629 . 59 GLU HB3 H 1.81 0.02 2 630 . 59 GLU HG2 H 2.25 0.02 2 631 . 59 GLU HG3 H 2.07 0.02 2 632 . 59 GLU C C 175.19 0.20 1 633 . 59 GLU CA C 56.04 0.20 1 634 . 59 GLU CB C 33.44 0.20 1 635 . 59 GLU CG C 36.75 0.20 1 636 . 59 GLU N N 124.23 0.20 1 637 . 60 ASP H H 9.45 0.02 1 638 . 60 ASP HA H 4.30 0.02 1 639 . 60 ASP HB2 H 3.00 0.02 2 640 . 60 ASP HB3 H 2.69 0.02 2 641 . 60 ASP C C 175.96 0.20 1 642 . 60 ASP CA C 55.79 0.20 1 643 . 60 ASP CB C 39.89 0.20 1 644 . 60 ASP N N 127.74 0.20 1 645 . 61 GLY H H 8.56 0.02 1 646 . 61 GLY HA2 H 4.20 0.02 2 647 . 61 GLY HA3 H 3.57 0.02 2 648 . 61 GLY C C 173.57 0.20 1 649 . 61 GLY CA C 45.64 0.20 1 650 . 61 GLY N N 103.13 0.20 1 651 . 62 GLU H H 7.94 0.02 1 652 . 62 GLU HA H 4.63 0.02 1 653 . 62 GLU HB2 H 1.99 0.02 2 654 . 62 GLU HB3 H 1.91 0.02 2 655 . 62 GLU HG2 H 2.25 0.02 2 656 . 62 GLU HG3 H 2.16 0.02 2 657 . 62 GLU C C 175.22 0.20 1 658 . 62 GLU CA C 54.52 0.20 1 659 . 62 GLU CB C 32.60 0.20 1 660 . 62 GLU CG C 36.08 0.20 1 661 . 62 GLU N N 121.15 0.20 1 662 . 63 THR H H 8.65 0.02 1 663 . 63 THR HA H 4.38 0.02 1 664 . 63 THR HB H 3.98 0.02 1 665 . 63 THR HG2 H 1.05 0.02 1 666 . 63 THR C C 174.00 0.20 1 667 . 63 THR CA C 63.57 0.20 1 668 . 63 THR CB C 68.61 0.20 1 669 . 63 THR CG2 C 22.28 0.20 1 670 . 63 THR N N 119.53 0.20 1 671 . 64 LYS H H 8.94 0.02 1 672 . 64 LYS HA H 4.55 0.02 1 673 . 64 LYS HB2 H 1.28 0.02 2 674 . 64 LYS HB3 H 0.59 0.02 2 675 . 64 LYS HG2 H 1.12 0.02 1 676 . 64 LYS HG3 H 1.12 0.02 1 677 . 64 LYS HD2 H 1.52 0.02 1 678 . 64 LYS HD3 H 1.52 0.02 1 679 . 64 LYS HE2 H 2.86 0.02 1 680 . 64 LYS HE3 H 2.86 0.02 1 681 . 64 LYS C C 173.21 0.20 1 682 . 64 LYS CA C 54.22 0.20 1 683 . 64 LYS CB C 36.71 0.20 1 684 . 64 LYS CG C 25.33 0.20 1 685 . 64 LYS CD C 29.64 0.20 1 686 . 64 LYS CE C 41.11 0.20 1 687 . 64 LYS N N 128.85 0.20 1 688 . 65 PHE H H 7.73 0.02 1 689 . 65 PHE HA H 6.03 0.02 1 690 . 65 PHE HB2 H 2.96 0.02 2 691 . 65 PHE HB3 H 2.79 0.02 2 692 . 65 PHE HD1 H 6.92 0.02 1 693 . 65 PHE HD2 H 6.92 0.02 1 694 . 65 PHE HE1 H 7.28 0.02 1 695 . 65 PHE HE2 H 7.28 0.02 1 696 . 65 PHE HZ H 7.37 0.02 1 697 . 65 PHE C C 173.81 0.20 1 698 . 65 PHE CA C 55.68 0.20 1 699 . 65 PHE CB C 42.85 0.20 1 700 . 65 PHE N N 112.26 0.20 1 701 . 66 VAL H H 9.16 0.02 1 702 . 66 VAL HA H 4.78 0.02 1 703 . 66 VAL HB H 2.20 0.02 1 704 . 66 VAL HG1 H 1.09 0.02 2 705 . 66 VAL HG2 H 1.18 0.02 2 706 . 66 VAL C C 172.78 0.20 1 707 . 66 VAL CA C 60.57 0.20 1 708 . 66 VAL CB C 36.36 0.20 1 709 . 66 VAL CG1 C 21.43 0.20 2 710 . 66 VAL CG2 C 22.20 0.20 2 711 . 66 VAL N N 116.06 0.20 1 712 . 67 LEU H H 7.74 0.02 1 713 . 67 LEU HA H 5.62 0.02 1 714 . 67 LEU HB2 H 1.62 0.02 2 715 . 67 LEU HB3 H 1.23 0.02 2 716 . 67 LEU HG H 1.59 0.02 1 717 . 67 LEU HD1 H 0.99 0.02 2 718 . 67 LEU HD2 H 0.87 0.02 2 719 . 67 LEU C C 175.96 0.20 1 720 . 67 LEU CA C 53.19 0.20 1 721 . 67 LEU CB C 44.82 0.20 1 722 . 67 LEU CG C 27.25 0.20 1 723 . 67 LEU CD1 C 25.87 0.20 2 724 . 67 LEU CD2 C 23.68 0.20 2 725 . 67 LEU N N 124.23 0.20 1 726 . 68 HIS H H 9.46 0.02 1 727 . 68 HIS HA H 6.13 0.02 1 728 . 68 HIS HB2 H 3.08 0.02 2 729 . 68 HIS HB3 H 2.94 0.02 2 730 . 68 HIS HD2 H 6.99 0.02 1 731 . 68 HIS HE1 H 7.19 0.02 1 732 . 68 HIS C C 174.27 0.20 1 733 . 68 HIS CA C 52.47 0.20 1 734 . 68 HIS CB C 34.75 0.20 1 735 . 68 HIS N N 124.85 0.20 1 736 . 69 LYS H H 10.03 0.02 1 737 . 69 LYS HA H 5.58 0.02 1 738 . 69 LYS HB2 H 1.96 0.02 2 739 . 69 LYS HB3 H 1.54 0.02 2 740 . 69 LYS HG2 H 1.09 0.02 2 741 . 69 LYS HG3 H 0.94 0.02 2 742 . 69 LYS HD2 H 1.56 0.02 1 743 . 69 LYS HD3 H 1.56 0.02 1 744 . 69 LYS HE2 H 2.85 0.02 1 745 . 69 LYS HE3 H 2.85 0.02 1 746 . 69 LYS C C 176.53 0.20 1 747 . 69 LYS CA C 53.91 0.20 1 748 . 69 LYS CB C 36.79 0.20 1 749 . 69 LYS CG C 25.31 0.20 1 750 . 69 LYS CD C 29.97 0.20 1 751 . 69 LYS CE C 42.18 0.20 1 752 . 69 LYS N N 124.22 0.20 1 753 . 70 ILE H H 9.33 0.02 1 754 . 70 ILE HA H 4.13 0.02 1 755 . 70 ILE HB H 2.24 0.02 1 756 . 70 ILE HG12 H 1.64 0.02 2 757 . 70 ILE HG13 H 1.58 0.02 2 758 . 70 ILE HG2 H 0.97 0.02 1 759 . 70 ILE HD1 H 0.93 0.02 1 760 . 70 ILE C C 175.86 0.20 1 761 . 70 ILE CA C 61.88 0.20 1 762 . 70 ILE CB C 36.36 0.20 1 763 . 70 ILE CG1 C 27.03 0.20 1 764 . 70 ILE CG2 C 17.33 0.20 1 765 . 70 ILE CD1 C 10.97 0.20 1 766 . 70 ILE N N 128.05 0.20 1 767 . 71 GLU H H 9.00 0.02 1 768 . 71 GLU HA H 4.75 0.02 1 769 . 71 GLU HB2 H 2.00 0.02 2 770 . 71 GLU HB3 H 1.68 0.02 2 771 . 71 GLU HG2 H 2.32 0.02 2 772 . 71 GLU HG3 H 2.17 0.02 2 773 . 71 GLU C C 177.29 0.20 1 774 . 71 GLU CA C 57.25 0.20 1 775 . 71 GLU CB C 29.40 0.20 1 776 . 71 GLU CG C 33.34 0.20 1 777 . 71 GLU N N 129.81 0.20 1 778 . 72 SER H H 8.12 0.02 1 779 . 72 SER HA H 4.61 0.02 1 780 . 72 SER HB2 H 3.81 0.02 1 781 . 72 SER HB3 H 3.81 0.02 1 782 . 72 SER C C 172.00 0.20 1 783 . 72 SER CA C 58.19 0.20 1 784 . 72 SER CB C 64.63 0.20 1 785 . 72 SER N N 111.24 0.20 1 786 . 73 ILE H H 8.57 0.02 1 787 . 73 ILE HA H 4.47 0.02 1 788 . 73 ILE HB H 1.90 0.02 1 789 . 73 ILE HG12 H 1.64 0.02 2 790 . 73 ILE HG13 H 1.18 0.02 2 791 . 73 ILE HG2 H 1.16 0.02 1 792 . 73 ILE HD1 H 1.02 0.02 1 793 . 73 ILE C C 174.07 0.20 1 794 . 73 ILE CA C 62.33 0.20 1 795 . 73 ILE CB C 42.62 0.20 1 796 . 73 ILE CG1 C 28.14 0.20 1 797 . 73 ILE CG2 C 17.37 0.20 1 798 . 73 ILE CD1 C 14.40 0.20 1 799 . 73 ILE N N 121.57 0.20 1 800 . 74 ASP H H 8.39 0.02 1 801 . 74 ASP HA H 5.01 0.02 1 802 . 74 ASP HB2 H 2.75 0.02 2 803 . 74 ASP HB3 H 2.56 0.02 2 804 . 74 ASP C C 176.07 0.20 1 805 . 74 ASP CA C 51.66 0.20 1 806 . 74 ASP CB C 40.80 0.20 1 807 . 74 ASP N N 127.37 0.20 1 808 . 75 GLU H H 9.13 0.02 1 809 . 75 GLU HA H 4.01 0.02 1 810 . 75 GLU HB2 H 2.11 0.02 1 811 . 75 GLU HB3 H 2.11 0.02 1 812 . 75 GLU HG2 H 2.39 0.02 2 813 . 75 GLU HG3 H 2.33 0.02 2 814 . 75 GLU C C 179.48 0.20 1 815 . 75 GLU CA C 60.17 0.20 1 816 . 75 GLU CB C 29.77 0.20 1 817 . 75 GLU CG C 36.73 0.20 1 818 . 75 GLU N N 126.35 0.20 1 819 . 76 ALA H H 8.44 0.02 1 820 . 76 ALA HA H 4.06 0.02 1 821 . 76 ALA HB H 1.44 0.02 1 822 . 76 ALA C C 178.51 0.20 1 823 . 76 ALA CA C 54.71 0.20 1 824 . 76 ALA CB C 18.44 0.20 1 825 . 76 ALA N N 120.66 0.20 1 826 . 77 ASN H H 7.03 0.02 1 827 . 77 ASN HA H 4.89 0.02 1 828 . 77 ASN HB2 H 2.78 0.02 2 829 . 77 ASN HB3 H 2.37 0.02 2 830 . 77 ASN HD21 H 8.81 0.02 2 831 . 77 ASN HD22 H 6.94 0.02 2 832 . 77 ASN C C 173.16 0.20 1 833 . 77 ASN CA C 52.01 0.20 1 834 . 77 ASN CB C 39.60 0.20 1 835 . 77 ASN CG C 177.81 0.20 1 836 . 77 ASN N N 111.75 0.20 1 837 . 77 ASN ND2 N 118.59 0.20 1 838 . 78 LEU H H 7.60 0.02 1 839 . 78 LEU HA H 2.75 0.02 1 840 . 78 LEU HB2 H 2.37 0.02 2 841 . 78 LEU HB3 H 1.09 0.02 2 842 . 78 LEU HG H 1.28 0.02 1 843 . 78 LEU HD1 H 0.74 0.02 2 844 . 78 LEU HD2 H 0.42 0.02 2 845 . 78 LEU C C 175.45 0.20 1 846 . 78 LEU CA C 55.80 0.20 1 847 . 78 LEU CB C 38.79 0.20 1 848 . 78 LEU CG C 26.39 0.20 1 849 . 78 LEU CD1 C 26.24 0.20 2 850 . 78 LEU CD2 C 22.47 0.20 2 851 . 78 LEU N N 117.38 0.20 1 852 . 79 GLY H H 8.56 0.02 1 853 . 79 GLY HA2 H 5.61 0.02 2 854 . 79 GLY HA3 H 3.78 0.02 2 855 . 79 GLY C C 174.84 0.20 1 856 . 79 GLY CA C 44.56 0.20 1 857 . 79 GLY N N 103.18 0.20 1 858 . 80 TYR H H 9.11 0.02 1 859 . 80 TYR HA H 5.31 0.02 1 860 . 80 TYR HB2 H 3.28 0.02 2 861 . 80 TYR HB3 H 3.13 0.02 2 862 . 80 TYR HD1 H 7.14 0.02 1 863 . 80 TYR HD2 H 7.14 0.02 1 864 . 80 TYR HE1 H 6.66 0.02 1 865 . 80 TYR HE2 H 6.66 0.02 1 866 . 80 TYR C C 172.81 0.20 1 867 . 80 TYR CA C 57.29 0.20 1 868 . 80 TYR CB C 42.00 0.20 1 869 . 80 TYR N N 127.17 0.20 1 870 . 81 SER H H 8.80 0.02 1 871 . 81 SER HA H 5.64 0.02 1 872 . 81 SER HB2 H 3.78 0.02 1 873 . 81 SER HB3 H 3.78 0.02 1 874 . 81 SER C C 173.97 0.20 1 875 . 81 SER CA C 56.06 0.20 1 876 . 81 SER CB C 65.31 0.20 1 877 . 81 SER N N 118.65 0.20 1 878 . 82 TYR H H 8.68 0.02 1 879 . 82 TYR HA H 5.59 0.02 1 880 . 82 TYR HB2 H 2.93 0.02 2 881 . 82 TYR HB3 H 2.87 0.02 2 882 . 82 TYR HD1 H 6.60 0.02 1 883 . 82 TYR HD2 H 6.60 0.02 1 884 . 82 TYR HE1 H 6.15 0.02 1 885 . 82 TYR HE2 H 6.15 0.02 1 886 . 82 TYR C C 171.91 0.20 1 887 . 82 TYR CA C 55.88 0.20 1 888 . 82 TYR CB C 41.91 0.20 1 889 . 82 TYR N N 124.33 0.20 1 890 . 83 SER H H 9.91 0.02 1 891 . 83 SER HA H 5.83 0.02 1 892 . 83 SER HB2 H 3.58 0.02 2 893 . 83 SER HB3 H 3.54 0.02 2 894 . 83 SER C C 174.49 0.20 1 895 . 83 SER CA C 56.07 0.20 1 896 . 83 SER CB C 65.78 0.20 1 897 . 83 SER N N 115.52 0.20 1 898 . 84 VAL H H 9.64 0.02 1 899 . 84 VAL HA H 4.93 0.02 1 900 . 84 VAL HB H 2.19 0.02 1 901 . 84 VAL HG1 H 1.22 0.02 2 902 . 84 VAL HG2 H 1.37 0.02 2 903 . 84 VAL C C 176.66 0.20 1 904 . 84 VAL CA C 62.94 0.20 1 905 . 84 VAL CB C 32.62 0.20 1 906 . 84 VAL CG1 C 22.30 0.20 2 907 . 84 VAL CG2 C 22.05 0.20 2 908 . 84 VAL N N 125.82 0.20 1 909 . 85 VAL H H 8.33 0.02 1 910 . 85 VAL HA H 4.95 0.02 1 911 . 85 VAL HB H 2.67 0.02 1 912 . 85 VAL HG1 H 0.93 0.02 2 913 . 85 VAL HG2 H 0.78 0.02 2 914 . 85 VAL C C 176.02 0.20 1 915 . 85 VAL CA C 60.19 0.20 1 916 . 85 VAL CB C 32.98 0.20 1 917 . 85 VAL CG1 C 22.84 0.20 2 918 . 85 VAL CG2 C 18.65 0.20 2 919 . 85 VAL N N 115.29 0.20 1 920 . 86 GLY H H 7.80 0.02 1 921 . 86 GLY HA2 H 4.32 0.02 2 922 . 86 GLY HA3 H 4.24 0.02 2 923 . 86 GLY C C 172.18 0.20 1 924 . 86 GLY CA C 45.63 0.20 1 925 . 86 GLY N N 107.83 0.20 1 926 . 87 GLY H H 8.85 0.02 1 927 . 87 GLY HA2 H 4.22 0.02 2 928 . 87 GLY HA3 H 3.26 0.02 2 929 . 87 GLY C C 175.65 0.20 1 930 . 87 GLY CA C 44.76 0.20 1 931 . 87 GLY N N 107.54 0.20 1 932 . 88 ALA H H 8.45 0.02 1 933 . 88 ALA HA H 4.06 0.02 1 934 . 88 ALA HB H 1.43 0.02 1 935 . 88 ALA C C 177.53 0.20 1 936 . 88 ALA CA C 54.42 0.20 1 937 . 88 ALA CB C 19.19 0.20 1 938 . 88 ALA N N 120.58 0.20 1 939 . 89 ALA H H 6.93 0.02 1 940 . 89 ALA HA H 4.39 0.02 1 941 . 89 ALA HB H 1.55 0.02 1 942 . 89 ALA C C 175.08 0.20 1 943 . 89 ALA CA C 51.65 0.20 1 944 . 89 ALA CB C 20.63 0.20 1 945 . 89 ALA N N 115.49 0.20 1 946 . 90 LEU H H 7.35 0.02 1 947 . 90 LEU HA H 4.80 0.02 1 948 . 90 LEU HB2 H 1.98 0.02 2 949 . 90 LEU HB3 H 0.97 0.02 2 950 . 90 LEU HG H 1.55 0.02 1 951 . 90 LEU HD1 H 0.72 0.02 2 952 . 90 LEU HD2 H 0.65 0.02 2 953 . 90 LEU CA C 51.42 0.20 1 954 . 90 LEU CB C 43.27 0.20 1 955 . 90 LEU CG C 25.85 0.20 1 956 . 90 LEU CD1 C 25.65 0.20 2 957 . 90 LEU CD2 C 24.28 0.20 2 958 . 90 LEU N N 120.03 0.20 1 959 . 91 PRO HA H 4.52 0.02 1 960 . 91 PRO HB2 H 2.52 0.02 2 961 . 91 PRO HB3 H 1.96 0.02 2 962 . 91 PRO HG2 H 2.22 0.02 2 963 . 91 PRO HG3 H 2.01 0.02 2 964 . 91 PRO HD2 H 4.31 0.02 2 965 . 91 PRO HD3 H 3.44 0.02 2 966 . 91 PRO C C 177.21 0.20 1 967 . 91 PRO CA C 62.97 0.20 1 968 . 91 PRO CB C 32.76 0.20 1 969 . 91 PRO CG C 28.03 0.20 1 970 . 91 PRO CD C 51.22 0.20 1 971 . 92 ASP H H 8.79 0.02 1 972 . 92 ASP HA H 4.48 0.02 1 973 . 92 ASP HB2 H 2.76 0.02 1 974 . 92 ASP HB3 H 2.76 0.02 1 975 . 92 ASP C C 177.09 0.20 1 976 . 92 ASP CA C 57.03 0.20 1 977 . 92 ASP CB C 40.78 0.20 1 978 . 92 ASP N N 120.66 0.20 1 979 . 93 THR H H 7.33 0.02 1 980 . 93 THR HA H 4.25 0.02 1 981 . 93 THR HB H 4.59 0.02 1 982 . 93 THR HG2 H 1.31 0.02 1 983 . 93 THR C C 174.12 0.20 1 984 . 93 THR CA C 61.52 0.20 1 985 . 93 THR CB C 69.52 0.20 1 986 . 93 THR CG2 C 22.26 0.20 1 987 . 93 THR N N 104.24 0.20 1 988 . 94 ALA H H 8.05 0.02 1 989 . 94 ALA HA H 4.76 0.02 1 990 . 94 ALA HB H 1.08 0.02 1 991 . 94 ALA C C 175.09 0.20 1 992 . 94 ALA CA C 51.13 0.20 1 993 . 94 ALA CB C 20.71 0.20 1 994 . 94 ALA N N 125.35 0.20 1 995 . 95 GLU H H 9.03 0.02 1 996 . 95 GLU HA H 4.31 0.02 1 997 . 95 GLU HB2 H 1.75 0.02 2 998 . 95 GLU HB3 H 1.69 0.02 2 999 . 95 GLU HG2 H 2.18 0.02 2 1000 . 95 GLU HG3 H 2.09 0.02 2 1001 . 95 GLU C C 176.32 0.20 1 1002 . 95 GLU CA C 57.12 0.20 1 1003 . 95 GLU CB C 31.77 0.20 1 1004 . 95 GLU CG C 35.19 0.20 1 1005 . 95 GLU N N 121.09 0.20 1 1006 . 96 LYS H H 7.44 0.02 1 1007 . 96 LYS HA H 4.65 0.02 1 1008 . 96 LYS HB2 H 1.94 0.02 2 1009 . 96 LYS HB3 H 1.70 0.02 2 1010 . 96 LYS HG2 H 1.28 0.02 1 1011 . 96 LYS HG3 H 1.28 0.02 1 1012 . 96 LYS HD2 H 1.54 0.02 1 1013 . 96 LYS HD3 H 1.54 0.02 1 1014 . 96 LYS HE2 H 2.78 0.02 1 1015 . 96 LYS HE3 H 2.78 0.02 1 1016 . 96 LYS C C 173.54 0.20 1 1017 . 96 LYS CA C 56.21 0.20 1 1018 . 96 LYS CB C 35.26 0.20 1 1019 . 96 LYS CG C 23.78 0.20 1 1020 . 96 LYS CD C 29.62 0.20 1 1021 . 96 LYS CE C 41.83 0.20 1 1022 . 96 LYS N N 112.51 0.20 1 1023 . 97 ILE H H 7.55 0.02 1 1024 . 97 ILE HA H 4.72 0.02 1 1025 . 97 ILE HB H 1.43 0.02 1 1026 . 97 ILE HG12 H 1.17 0.02 2 1027 . 97 ILE HG13 H 0.31 0.02 2 1028 . 97 ILE HG2 H 0.32 0.02 1 1029 . 97 ILE HD1 H 0.75 0.02 1 1030 . 97 ILE C C 174.74 0.20 1 1031 . 97 ILE CA C 60.73 0.20 1 1032 . 97 ILE CB C 41.39 0.20 1 1033 . 97 ILE CG1 C 26.69 0.20 1 1034 . 97 ILE CG2 C 18.85 0.20 1 1035 . 97 ILE CD1 C 15.22 0.20 1 1036 . 97 ILE N N 119.80 0.20 1 1037 . 98 THR H H 9.01 0.02 1 1038 . 98 THR HA H 4.76 0.02 1 1039 . 98 THR HB H 3.65 0.02 1 1040 . 98 THR HG2 H 1.03 0.02 1 1041 . 98 THR C C 171.67 0.20 1 1042 . 98 THR CA C 62.42 0.20 1 1043 . 98 THR CB C 71.09 0.20 1 1044 . 98 THR CG2 C 21.52 0.20 1 1045 . 98 THR N N 124.87 0.20 1 1046 . 99 PHE H H 9.21 0.02 1 1047 . 99 PHE HA H 4.80 0.02 1 1048 . 99 PHE HB2 H 2.54 0.02 2 1049 . 99 PHE HB3 H 2.23 0.02 2 1050 . 99 PHE HD1 H 6.71 0.02 1 1051 . 99 PHE HD2 H 6.71 0.02 1 1052 . 99 PHE HE1 H 7.05 0.02 1 1053 . 99 PHE HE2 H 7.05 0.02 1 1054 . 99 PHE C C 174.39 0.20 1 1055 . 99 PHE CA C 56.79 0.20 1 1056 . 99 PHE CB C 40.80 0.20 1 1057 . 99 PHE N N 126.29 0.20 1 1058 . 100 ASP H H 9.12 0.02 1 1059 . 100 ASP HA H 5.21 0.02 1 1060 . 100 ASP HB2 H 2.73 0.02 2 1061 . 100 ASP HB3 H 2.43 0.02 2 1062 . 100 ASP C C 174.83 0.20 1 1063 . 100 ASP CA C 53.46 0.20 1 1064 . 100 ASP CB C 43.65 0.20 1 1065 . 100 ASP N N 126.77 0.20 1 1066 . 101 SER H H 9.05 0.02 1 1067 . 101 SER HA H 5.49 0.02 1 1068 . 101 SER HB2 H 3.68 0.02 1 1069 . 101 SER HB3 H 3.68 0.02 1 1070 . 101 SER C C 174.06 0.20 1 1071 . 101 SER CA C 57.58 0.20 1 1072 . 101 SER CB C 66.74 0.20 1 1073 . 101 SER N N 119.18 0.20 1 1074 . 102 LYS H H 8.10 0.02 1 1075 . 102 LYS HA H 5.13 0.02 1 1076 . 102 LYS HB2 H 1.87 0.02 2 1077 . 102 LYS HB3 H 1.83 0.02 2 1078 . 102 LYS HG2 H 1.50 0.02 2 1079 . 102 LYS HG3 H 1.39 0.02 2 1080 . 102 LYS HD2 H 1.67 0.02 1 1081 . 102 LYS HD3 H 1.67 0.02 1 1082 . 102 LYS HE2 H 2.96 0.02 1 1083 . 102 LYS HE3 H 2.96 0.02 1 1084 . 102 LYS C C 175.30 0.20 1 1085 . 102 LYS CA C 56.21 0.20 1 1086 . 102 LYS CB C 35.33 0.20 1 1087 . 102 LYS CG C 25.15 0.20 1 1088 . 102 LYS CD C 29.26 0.20 1 1089 . 102 LYS CE C 42.18 0.20 1 1090 . 102 LYS N N 124.75 0.20 1 1091 . 103 LEU H H 8.11 0.02 1 1092 . 103 LEU HA H 5.28 0.02 1 1093 . 103 LEU HB2 H 2.10 0.02 2 1094 . 103 LEU HB3 H 1.48 0.02 2 1095 . 103 LEU HG H 2.03 0.02 1 1096 . 103 LEU HD1 H 1.18 0.02 2 1097 . 103 LEU HD2 H 1.03 0.02 2 1098 . 103 LEU C C 175.65 0.20 1 1099 . 103 LEU CA C 54.24 0.20 1 1100 . 103 LEU CB C 45.10 0.20 1 1101 . 103 LEU CG C 27.71 0.20 1 1102 . 103 LEU CD1 C 26.74 0.20 2 1103 . 103 LEU CD2 C 24.14 0.20 2 1104 . 103 LEU N N 124.46 0.20 1 1105 . 104 VAL H H 8.51 0.02 1 1106 . 104 VAL HA H 4.56 0.02 1 1107 . 104 VAL HB H 2.20 0.02 1 1108 . 104 VAL HG1 H 0.91 0.02 2 1109 . 104 VAL HG2 H 0.75 0.02 2 1110 . 104 VAL C C 174.68 0.20 1 1111 . 104 VAL CA C 59.14 0.20 1 1112 . 104 VAL CB C 36.16 0.20 1 1113 . 104 VAL CG1 C 21.97 0.20 2 1114 . 104 VAL CG2 C 19.35 0.20 2 1115 . 104 VAL N N 114.82 0.20 1 1116 . 105 ALA H H 8.47 0.02 1 1117 . 105 ALA HA H 4.43 0.02 1 1118 . 105 ALA HB H 1.49 0.02 1 1119 . 105 ALA C C 178.36 0.20 1 1120 . 105 ALA CA C 53.48 0.20 1 1121 . 105 ALA CB C 18.58 0.20 1 1122 . 105 ALA N N 123.92 0.20 1 1123 . 106 GLY H H 8.33 0.02 1 1124 . 106 GLY HA2 H 4.39 0.02 2 1125 . 106 GLY HA3 H 3.56 0.02 2 1126 . 106 GLY CA C 43.69 0.20 1 1127 . 106 GLY N N 110.97 0.20 1 1128 . 107 PRO HA H 4.39 0.02 1 1129 . 107 PRO HB2 H 2.31 0.02 2 1130 . 107 PRO HB3 H 1.91 0.02 2 1131 . 107 PRO HG2 H 2.05 0.02 1 1132 . 107 PRO HG3 H 2.05 0.02 1 1133 . 107 PRO HD2 H 3.72 0.02 2 1134 . 107 PRO HD3 H 3.62 0.02 2 1135 . 107 PRO C C 177.74 0.20 1 1136 . 107 PRO CA C 64.27 0.20 1 1137 . 107 PRO CB C 32.05 0.20 1 1138 . 107 PRO CG C 27.35 0.20 1 1139 . 107 PRO CD C 49.82 0.20 1 1140 . 108 ASN H H 8.84 0.02 1 1141 . 108 ASN HA H 4.79 0.02 1 1142 . 108 ASN HB2 H 3.01 0.02 2 1143 . 108 ASN HB3 H 2.70 0.02 2 1144 . 108 ASN HD21 H 7.66 0.02 2 1145 . 108 ASN HD22 H 6.93 0.02 2 1146 . 108 ASN C C 175.39 0.20 1 1147 . 108 ASN CA C 53.00 0.20 1 1148 . 108 ASN CB C 38.46 0.20 1 1149 . 108 ASN CG C 178.24 0.20 1 1150 . 108 ASN N N 116.92 0.20 1 1151 . 108 ASN ND2 N 113.34 0.20 1 1152 . 109 GLY H H 7.83 0.02 1 1153 . 109 GLY HA2 H 4.38 0.02 2 1154 . 109 GLY HA3 H 3.83 0.02 2 1155 . 109 GLY C C 174.57 0.20 1 1156 . 109 GLY CA C 45.32 0.20 1 1157 . 109 GLY N N 107.04 0.20 1 1158 . 110 GLY H H 7.89 0.02 1 1159 . 110 GLY HA2 H 4.04 0.02 2 1160 . 110 GLY HA3 H 3.90 0.02 2 1161 . 110 GLY C C 174.87 0.20 1 1162 . 110 GLY CA C 44.94 0.20 1 1163 . 110 GLY N N 107.04 0.20 1 1164 . 111 SER H H 9.43 0.02 1 1165 . 111 SER HA H 5.30 0.02 1 1166 . 111 SER HB2 H 3.78 0.02 2 1167 . 111 SER HB3 H 3.66 0.02 2 1168 . 111 SER C C 173.18 0.20 1 1169 . 111 SER CA C 59.76 0.20 1 1170 . 111 SER CB C 67.01 0.20 1 1171 . 111 SER N N 118.71 0.20 1 1172 . 112 ALA H H 9.22 0.02 1 1173 . 112 ALA HA H 5.24 0.02 1 1174 . 112 ALA HB H 1.44 0.02 1 1175 . 112 ALA C C 175.54 0.20 1 1176 . 112 ALA CA C 50.38 0.20 1 1177 . 112 ALA CB C 21.76 0.20 1 1178 . 112 ALA N N 129.39 0.20 1 1179 . 113 GLY H H 7.91 0.02 1 1180 . 113 GLY HA2 H 5.00 0.02 2 1181 . 113 GLY HA3 H 4.12 0.02 2 1182 . 113 GLY C C 173.02 0.20 1 1183 . 113 GLY CA C 45.22 0.20 1 1184 . 113 GLY N N 104.82 0.20 1 1185 . 114 LYS H H 8.40 0.02 1 1186 . 114 LYS HA H 4.92 0.02 1 1187 . 114 LYS HB2 H 1.76 0.02 1 1188 . 114 LYS HB3 H 1.76 0.02 1 1189 . 114 LYS HG2 H 1.44 0.02 2 1190 . 114 LYS HG3 H 1.36 0.02 2 1191 . 114 LYS HD2 H 1.67 0.02 2 1192 . 114 LYS HD3 H 1.59 0.02 2 1193 . 114 LYS HE2 H 2.92 0.02 1 1194 . 114 LYS HE3 H 2.92 0.02 1 1195 . 114 LYS C C 174.28 0.20 1 1196 . 114 LYS CA C 55.38 0.20 1 1197 . 114 LYS CB C 35.88 0.20 1 1198 . 114 LYS CG C 24.62 0.20 1 1199 . 114 LYS CD C 29.04 0.20 1 1200 . 114 LYS CE C 42.00 0.20 1 1201 . 114 LYS N N 120.93 0.20 1 1202 . 115 LEU H H 8.76 0.02 1 1203 . 115 LEU HA H 5.21 0.02 1 1204 . 115 LEU HB2 H 1.62 0.02 2 1205 . 115 LEU HB3 H 1.19 0.02 2 1206 . 115 LEU HG H 1.41 0.02 1 1207 . 115 LEU HD1 H 0.82 0.02 2 1208 . 115 LEU HD2 H 0.89 0.02 2 1209 . 115 LEU C C 175.13 0.20 1 1210 . 115 LEU CA C 53.45 0.20 1 1211 . 115 LEU CB C 45.04 0.20 1 1212 . 115 LEU CG C 27.60 0.20 1 1213 . 115 LEU CD1 C 26.03 0.20 2 1214 . 115 LEU CD2 C 24.00 0.20 2 1215 . 115 LEU N N 128.49 0.20 1 1216 . 116 THR H H 9.44 0.02 1 1217 . 116 THR HA H 4.90 0.02 1 1218 . 116 THR HB H 4.01 0.02 1 1219 . 116 THR HG2 H 1.12 0.02 1 1220 . 116 THR C C 173.30 0.20 1 1221 . 116 THR CA C 62.43 0.20 1 1222 . 116 THR CB C 70.21 0.20 1 1223 . 116 THR CG2 C 22.01 0.20 1 1224 . 116 THR N N 123.55 0.20 1 1225 . 117 VAL H H 9.19 0.02 1 1226 . 117 VAL HA H 4.59 0.02 1 1227 . 117 VAL HB H 1.49 0.02 1 1228 . 117 VAL HG1 H 0.74 0.02 2 1229 . 117 VAL HG2 H 0.48 0.02 2 1230 . 117 VAL C C 174.49 0.20 1 1231 . 117 VAL CA C 60.71 0.20 1 1232 . 117 VAL CB C 33.52 0.20 1 1233 . 117 VAL CG1 C 21.32 0.20 2 1234 . 117 VAL CG2 C 21.30 0.20 2 1235 . 117 VAL N N 128.31 0.20 1 1236 . 118 LYS H H 8.98 0.02 1 1237 . 118 LYS HA H 5.01 0.02 1 1238 . 118 LYS HB2 H 1.55 0.02 2 1239 . 118 LYS HB3 H 1.50 0.02 2 1240 . 118 LYS HG2 H 1.22 0.02 1 1241 . 118 LYS HG3 H 1.22 0.02 1 1242 . 118 LYS HD2 H 1.53 0.02 1 1243 . 118 LYS HD3 H 1.53 0.02 1 1244 . 118 LYS HE2 H 2.75 0.02 1 1245 . 118 LYS HE3 H 2.75 0.02 1 1246 . 118 LYS C C 174.40 0.20 1 1247 . 118 LYS CA C 54.74 0.20 1 1248 . 118 LYS CB C 34.30 0.20 1 1249 . 118 LYS CG C 25.13 0.20 1 1250 . 118 LYS CD C 29.45 0.20 1 1251 . 118 LYS CE C 41.79 0.20 1 1252 . 118 LYS N N 126.07 0.20 1 1253 . 119 TYR H H 9.87 0.02 1 1254 . 119 TYR HA H 4.64 0.02 1 1255 . 119 TYR HB2 H 3.63 0.02 2 1256 . 119 TYR HB3 H 2.57 0.02 2 1257 . 119 TYR HD1 H 6.87 0.02 1 1258 . 119 TYR HD2 H 6.87 0.02 1 1259 . 119 TYR HE1 H 6.58 0.02 1 1260 . 119 TYR HE2 H 6.58 0.02 1 1261 . 119 TYR C C 174.16 0.20 1 1262 . 119 TYR CA C 57.34 0.20 1 1263 . 119 TYR CB C 41.61 0.20 1 1264 . 119 TYR N N 131.66 0.20 1 1265 . 120 GLU H H 8.63 0.02 1 1266 . 120 GLU HA H 5.57 0.02 1 1267 . 120 GLU HB2 H 2.18 0.02 2 1268 . 120 GLU HB3 H 1.89 0.02 2 1269 . 120 GLU HG2 H 2.23 0.02 1 1270 . 120 GLU HG3 H 2.23 0.02 1 1271 . 120 GLU C C 176.57 0.20 1 1272 . 120 GLU CA C 54.91 0.20 1 1273 . 120 GLU CB C 30.92 0.20 1 1274 . 120 GLU CG C 36.23 0.20 1 1275 . 120 GLU N N 129.26 0.20 1 1276 . 121 THR H H 9.30 0.02 1 1277 . 121 THR HA H 4.92 0.02 1 1278 . 121 THR HB H 4.60 0.02 1 1279 . 121 THR HG2 H 1.39 0.02 1 1280 . 121 THR C C 174.80 0.20 1 1281 . 121 THR CA C 60.75 0.20 1 1282 . 121 THR CB C 70.61 0.20 1 1283 . 121 THR CG2 C 23.05 0.20 1 1284 . 121 THR N N 117.65 0.20 1 1285 . 122 LYS H H 8.34 0.02 1 1286 . 122 LYS HA H 4.43 0.02 1 1287 . 122 LYS HB2 H 1.81 0.02 2 1288 . 122 LYS HB3 H 1.59 0.02 2 1289 . 122 LYS HG2 H 1.40 0.02 2 1290 . 122 LYS HG3 H 1.25 0.02 2 1291 . 122 LYS HD2 H 1.65 0.02 1 1292 . 122 LYS HD3 H 1.65 0.02 1 1293 . 122 LYS HE2 H 2.92 0.02 1 1294 . 122 LYS HE3 H 2.92 0.02 1 1295 . 122 LYS C C 177.53 0.20 1 1296 . 122 LYS CA C 56.83 0.20 1 1297 . 122 LYS CB C 33.24 0.20 1 1298 . 122 LYS CG C 25.87 0.20 1 1299 . 122 LYS CD C 29.40 0.20 1 1300 . 122 LYS CE C 42.26 0.20 1 1301 . 122 LYS N N 120.67 0.20 1 1302 . 123 GLY H H 8.64 0.02 1 1303 . 123 GLY HA2 H 4.00 0.02 2 1304 . 123 GLY HA3 H 3.94 0.02 2 1305 . 123 GLY C C 174.04 0.20 1 1306 . 123 GLY CA C 45.96 0.20 1 1307 . 123 GLY N N 111.99 0.20 1 1308 . 124 ASP H H 8.52 0.02 1 1309 . 124 ASP HA H 4.78 0.02 1 1310 . 124 ASP HB2 H 2.82 0.02 2 1311 . 124 ASP HB3 H 2.66 0.02 2 1312 . 124 ASP C C 176.24 0.20 1 1313 . 124 ASP CA C 54.03 0.20 1 1314 . 124 ASP CB C 41.15 0.20 1 1315 . 124 ASP N N 121.39 0.20 1 1316 . 125 ALA H H 7.68 0.02 1 1317 . 125 ALA HA H 4.34 0.02 1 1318 . 125 ALA HB H 1.45 0.02 1 1319 . 125 ALA C C 177.32 0.20 1 1320 . 125 ALA CA C 52.56 0.20 1 1321 . 125 ALA CB C 19.77 0.20 1 1322 . 125 ALA N N 122.71 0.20 1 1323 . 126 GLU H H 8.54 0.02 1 1324 . 126 GLU HA H 4.26 0.02 1 1325 . 126 GLU HB2 H 1.83 0.02 2 1326 . 126 GLU HB3 H 1.78 0.02 2 1327 . 126 GLU HG2 H 2.20 0.02 1 1328 . 126 GLU HG3 H 2.20 0.02 1 1329 . 126 GLU CA C 53.61 0.20 1 1330 . 126 GLU CB C 30.15 0.20 1 1331 . 126 GLU CG C 35.85 0.20 1 1332 . 126 GLU N N 122.41 0.20 1 1333 . 127 PRO HA H 4.34 0.02 1 1334 . 127 PRO HB2 H 1.55 0.02 2 1335 . 127 PRO HB3 H 1.26 0.02 2 1336 . 127 PRO HG2 H 1.36 0.02 2 1337 . 127 PRO HG3 H 1.19 0.02 2 1338 . 127 PRO HD2 H 3.05 0.02 2 1339 . 127 PRO HD3 H 2.87 0.02 2 1340 . 127 PRO C C 175.81 0.20 1 1341 . 127 PRO CA C 62.05 0.20 1 1342 . 127 PRO CB C 31.46 0.20 1 1343 . 127 PRO CG C 27.18 0.20 1 1344 . 127 PRO CD C 49.86 0.20 1 1345 . 128 ASN H H 8.56 0.02 1 1346 . 128 ASN HA H 4.69 0.02 1 1347 . 128 ASN HB2 H 3.08 0.02 2 1348 . 128 ASN HB3 H 2.83 0.02 2 1349 . 128 ASN HD21 H 7.63 0.02 2 1350 . 128 ASN HD22 H 7.02 0.02 2 1351 . 128 ASN C C 175.74 0.20 1 1352 . 128 ASN CA C 51.69 0.20 1 1353 . 128 ASN CB C 39.13 0.20 1 1354 . 128 ASN CG C 176.28 0.20 1 1355 . 128 ASN N N 120.20 0.20 1 1356 . 128 ASN ND2 N 113.39 0.20 1 1357 . 129 GLN H H 8.66 0.02 1 1358 . 129 GLN HA H 3.76 0.02 1 1359 . 129 GLN HB2 H 2.01 0.02 1 1360 . 129 GLN HB3 H 2.01 0.02 1 1361 . 129 GLN HG2 H 2.39 0.02 2 1362 . 129 GLN HG3 H 2.36 0.02 2 1363 . 129 GLN HE21 H 7.58 0.02 2 1364 . 129 GLN HE22 H 6.72 0.02 2 1365 . 129 GLN C C 177.99 0.20 1 1366 . 129 GLN CA C 59.26 0.20 1 1367 . 129 GLN CB C 28.52 0.20 1 1368 . 129 GLN CG C 34.00 0.20 1 1369 . 129 GLN CD C 179.95 0.20 1 1370 . 129 GLN N N 119.53 0.20 1 1371 . 129 GLN NE2 N 112.43 0.20 1 1372 . 130 ASP H H 8.19 0.02 1 1373 . 130 ASP HA H 4.43 0.02 1 1374 . 130 ASP HB2 H 2.69 0.02 1 1375 . 130 ASP HB3 H 2.69 0.02 1 1376 . 130 ASP C C 178.73 0.20 1 1377 . 130 ASP CA C 57.65 0.20 1 1378 . 130 ASP CB C 40.39 0.20 1 1379 . 130 ASP N N 119.42 0.20 1 1380 . 131 GLU H H 8.10 0.02 1 1381 . 131 GLU HA H 4.04 0.02 1 1382 . 131 GLU HB2 H 2.12 0.02 2 1383 . 131 GLU HB3 H 1.98 0.02 2 1384 . 131 GLU HG2 H 2.32 0.02 2 1385 . 131 GLU HG3 H 2.22 0.02 2 1386 . 131 GLU C C 179.51 0.20 1 1387 . 131 GLU CA C 59.30 0.20 1 1388 . 131 GLU CB C 29.39 0.20 1 1389 . 131 GLU CG C 36.86 0.20 1 1390 . 131 GLU N N 122.11 0.20 1 1391 . 132 LEU H H 7.70 0.02 1 1392 . 132 LEU HA H 3.79 0.02 1 1393 . 132 LEU HB2 H 1.43 0.02 2 1394 . 132 LEU HB3 H 1.18 0.02 2 1395 . 132 LEU HG H 1.20 0.02 1 1396 . 132 LEU HD1 H 0.37 0.02 2 1397 . 132 LEU HD2 H 0.14 0.02 2 1398 . 132 LEU C C 178.78 0.20 1 1399 . 132 LEU CA C 58.08 0.20 1 1400 . 132 LEU CB C 41.58 0.20 1 1401 . 132 LEU CG C 26.78 0.20 1 1402 . 132 LEU CD1 C 24.90 0.20 2 1403 . 132 LEU CD2 C 23.06 0.20 2 1404 . 132 LEU N N 120.21 0.20 1 1405 . 133 LYS H H 7.91 0.02 1 1406 . 133 LYS HA H 3.92 0.02 1 1407 . 133 LYS HB2 H 1.93 0.02 1 1408 . 133 LYS HB3 H 1.93 0.02 1 1409 . 133 LYS HG2 H 1.55 0.02 2 1410 . 133 LYS HG3 H 1.36 0.02 2 1411 . 133 LYS HD2 H 1.66 0.02 1 1412 . 133 LYS HD3 H 1.66 0.02 1 1413 . 133 LYS HE2 H 2.94 0.02 1 1414 . 133 LYS HE3 H 2.94 0.02 1 1415 . 133 LYS C C 179.84 0.20 1 1416 . 133 LYS CA C 59.75 0.20 1 1417 . 133 LYS CB C 32.39 0.20 1 1418 . 133 LYS CG C 25.50 0.20 1 1419 . 133 LYS CD C 29.52 0.20 1 1420 . 133 LYS CE C 41.99 0.20 1 1421 . 133 LYS N N 118.56 0.20 1 1422 . 134 THR H H 8.37 0.02 1 1423 . 134 THR HA H 4.06 0.02 1 1424 . 134 THR HB H 4.29 0.02 1 1425 . 134 THR HG2 H 1.29 0.02 1 1426 . 134 THR C C 176.60 0.20 1 1427 . 134 THR CA C 66.34 0.20 1 1428 . 134 THR CB C 68.88 0.20 1 1429 . 134 THR CG2 C 21.89 0.20 1 1430 . 134 THR N N 116.89 0.20 1 1431 . 135 GLY H H 8.34 0.02 1 1432 . 135 GLY HA2 H 4.11 0.02 2 1433 . 135 GLY HA3 H 3.88 0.02 2 1434 . 135 GLY C C 175.28 0.20 1 1435 . 135 GLY CA C 47.45 0.20 1 1436 . 135 GLY N N 109.18 0.20 1 1437 . 136 LYS H H 8.14 0.02 1 1438 . 136 LYS HA H 4.31 0.02 1 1439 . 136 LYS HB2 H 2.06 0.02 2 1440 . 136 LYS HB3 H 1.93 0.02 2 1441 . 136 LYS HE2 H 2.92 0.02 1 1442 . 136 LYS HE3 H 2.92 0.02 1 1443 . 136 LYS C C 177.30 0.20 1 1444 . 136 LYS CA C 59.04 0.20 1 1445 . 136 LYS CB C 33.21 0.20 1 1446 . 136 LYS CG C 25.16 0.20 1 1447 . 136 LYS CD C 29.44 0.20 1 1448 . 136 LYS CE C 41.98 0.20 1 1449 . 136 LYS N N 120.72 0.20 1 1450 . 137 ALA H H 8.14 0.02 1 1451 . 137 ALA HA H 4.28 0.02 1 1452 . 137 ALA HB H 1.59 0.02 1 1453 . 137 ALA C C 181.00 0.20 1 1454 . 137 ALA CA C 55.31 0.20 1 1455 . 137 ALA CB C 18.40 0.20 1 1456 . 137 ALA N N 121.15 0.20 1 1457 . 138 LYS H H 8.11 0.02 1 1458 . 138 LYS HA H 4.17 0.02 1 1459 . 138 LYS HB2 H 2.09 0.02 2 1460 . 138 LYS HB3 H 1.90 0.02 2 1461 . 138 LYS HG2 H 1.63 0.02 1 1462 . 138 LYS HG3 H 1.63 0.02 1 1463 . 138 LYS HD2 H 1.64 0.02 1 1464 . 138 LYS HD3 H 1.64 0.02 1 1465 . 138 LYS HE2 H 2.88 0.02 1 1466 . 138 LYS HE3 H 2.88 0.02 1 1467 . 138 LYS C C 178.93 0.20 1 1468 . 138 LYS CA C 58.51 0.20 1 1469 . 138 LYS CB C 31.86 0.20 1 1470 . 138 LYS CG C 25.20 0.20 1 1471 . 138 LYS CD C 28.71 0.20 1 1472 . 138 LYS CE C 42.04 0.20 1 1473 . 138 LYS N N 117.46 0.20 1 1474 . 139 ALA H H 7.59 0.02 1 1475 . 139 ALA HA H 4.12 0.02 1 1476 . 139 ALA HB H 1.14 0.02 1 1477 . 139 ALA C C 180.06 0.20 1 1478 . 139 ALA CA C 54.78 0.20 1 1479 . 139 ALA CB C 18.59 0.20 1 1480 . 139 ALA N N 123.51 0.20 1 1481 . 140 ASP H H 8.44 0.02 1 1482 . 140 ASP HA H 4.49 0.02 1 1483 . 140 ASP HB2 H 2.72 0.02 1 1484 . 140 ASP HB3 H 2.72 0.02 1 1485 . 140 ASP C C 177.69 0.20 1 1486 . 140 ASP CA C 56.10 0.20 1 1487 . 140 ASP CB C 40.88 0.20 1 1488 . 140 ASP N N 119.68 0.20 1 1489 . 141 ALA H H 7.86 0.02 1 1490 . 141 ALA HA H 4.11 0.02 1 1491 . 141 ALA HB H 1.50 0.02 1 1492 . 141 ALA C C 180.73 0.20 1 1493 . 141 ALA CA C 55.22 0.20 1 1494 . 141 ALA CB C 18.13 0.20 1 1495 . 141 ALA N N 121.19 0.20 1 1496 . 142 LEU H H 7.66 0.02 1 1497 . 142 LEU HA H 4.03 0.02 1 1498 . 142 LEU HB2 H 1.74 0.02 2 1499 . 142 LEU HB3 H 1.62 0.02 2 1500 . 142 LEU HG H 1.51 0.02 1 1501 . 142 LEU HD1 H 0.74 0.02 2 1502 . 142 LEU HD2 H 0.77 0.02 2 1503 . 142 LEU C C 177.46 0.20 1 1504 . 142 LEU CA C 58.41 0.20 1 1505 . 142 LEU CB C 41.62 0.20 1 1506 . 142 LEU CG C 27.25 0.20 1 1507 . 142 LEU CD1 C 24.99 0.20 2 1508 . 142 LEU CD2 C 24.06 0.20 2 1509 . 142 LEU N N 119.81 0.20 1 1510 . 143 PHE H H 7.85 0.02 1 1511 . 143 PHE HA H 3.83 0.02 1 1512 . 143 PHE HB2 H 3.28 0.02 2 1513 . 143 PHE HB3 H 3.18 0.02 2 1514 . 143 PHE HD1 H 7.18 0.02 1 1515 . 143 PHE HD2 H 7.18 0.02 1 1516 . 143 PHE HE1 H 7.26 0.02 1 1517 . 143 PHE HE2 H 7.26 0.02 1 1518 . 143 PHE HZ H 7.05 0.02 1 1519 . 143 PHE C C 177.30 0.20 1 1520 . 143 PHE CA C 62.11 0.20 1 1521 . 143 PHE CB C 39.37 0.20 1 1522 . 143 PHE N N 119.50 0.20 1 1523 . 144 LYS H H 8.68 0.02 1 1524 . 144 LYS HA H 3.99 0.02 1 1525 . 144 LYS HB2 H 2.01 0.02 2 1526 . 144 LYS HB3 H 1.88 0.02 2 1527 . 144 LYS HG2 H 1.73 0.02 1 1528 . 144 LYS HG3 H 1.73 0.02 1 1529 . 144 LYS HD2 H 1.83 0.02 2 1530 . 144 LYS HD3 H 1.73 0.02 2 1531 . 144 LYS HE2 H 3.10 0.02 2 1532 . 144 LYS HE3 H 3.04 0.02 2 1533 . 144 LYS C C 179.64 0.20 1 1534 . 144 LYS CA C 58.42 0.20 1 1535 . 144 LYS CB C 31.78 0.20 1 1536 . 144 LYS CG C 25.27 0.20 1 1537 . 144 LYS CD C 28.40 0.20 1 1538 . 144 LYS CE C 42.24 0.20 1 1539 . 144 LYS N N 116.43 0.20 1 1540 . 145 ALA H H 7.96 0.02 1 1541 . 145 ALA HA H 4.25 0.02 1 1542 . 145 ALA HB H 1.48 0.02 1 1543 . 145 ALA C C 181.10 0.20 1 1544 . 145 ALA CA C 54.96 0.20 1 1545 . 145 ALA CB C 18.11 0.20 1 1546 . 145 ALA N N 122.78 0.20 1 1547 . 146 ILE H H 8.10 0.02 1 1548 . 146 ILE HA H 3.31 0.02 1 1549 . 146 ILE HB H 1.75 0.02 1 1550 . 146 ILE HG12 H 1.46 0.02 2 1551 . 146 ILE HG13 H 0.70 0.02 2 1552 . 146 ILE HG2 H 0.51 0.02 1 1553 . 146 ILE HD1 H 0.55 0.02 1 1554 . 146 ILE C C 177.03 0.20 1 1555 . 146 ILE CA C 65.39 0.20 1 1556 . 146 ILE CB C 36.78 0.20 1 1557 . 146 ILE CG1 C 29.51 0.20 1 1558 . 146 ILE CG2 C 17.60 0.20 1 1559 . 146 ILE CD1 C 12.96 0.20 1 1560 . 146 ILE N N 122.00 0.20 1 1561 . 147 GLU H H 8.64 0.02 1 1562 . 147 GLU HA H 3.47 0.02 1 1563 . 147 GLU HB2 H 2.03 0.02 2 1564 . 147 GLU HB3 H 1.61 0.02 2 1565 . 147 GLU HG2 H 2.02 0.02 2 1566 . 147 GLU HG3 H 1.97 0.02 2 1567 . 147 GLU C C 177.44 0.20 1 1568 . 147 GLU CA C 60.58 0.20 1 1569 . 147 GLU CB C 30.37 0.20 1 1570 . 147 GLU CG C 36.89 0.20 1 1571 . 147 GLU N N 120.94 0.20 1 1572 . 148 ALA H H 8.22 0.02 1 1573 . 148 ALA HA H 4.02 0.02 1 1574 . 148 ALA HB H 1.54 0.02 1 1575 . 148 ALA C C 180.88 0.20 1 1576 . 148 ALA CA C 55.23 0.20 1 1577 . 148 ALA CB C 17.87 0.20 1 1578 . 148 ALA N N 118.89 0.20 1 1579 . 149 TYR H H 7.87 0.02 1 1580 . 149 TYR HA H 4.26 0.02 1 1581 . 149 TYR HB2 H 3.14 0.02 2 1582 . 149 TYR HB3 H 3.02 0.02 2 1583 . 149 TYR HD1 H 6.72 0.02 1 1584 . 149 TYR HD2 H 6.72 0.02 1 1585 . 149 TYR HE1 H 6.15 0.02 1 1586 . 149 TYR HE2 H 6.15 0.02 1 1587 . 149 TYR C C 178.67 0.20 1 1588 . 149 TYR CA C 62.32 0.20 1 1589 . 149 TYR CB C 38.39 0.20 1 1590 . 149 TYR N N 119.97 0.20 1 1591 . 150 LEU H H 8.33 0.02 1 1592 . 150 LEU HA H 3.79 0.02 1 1593 . 150 LEU HB2 H 1.87 0.02 2 1594 . 150 LEU HB3 H 1.51 0.02 2 1595 . 150 LEU HG H 1.84 0.02 1 1596 . 150 LEU HD1 H 0.70 0.02 2 1597 . 150 LEU HD2 H 0.51 0.02 2 1598 . 150 LEU C C 180.18 0.20 1 1599 . 150 LEU CA C 57.97 0.20 1 1600 . 150 LEU CB C 40.91 0.20 1 1601 . 150 LEU CG C 26.93 0.20 1 1602 . 150 LEU CD1 C 27.29 0.20 2 1603 . 150 LEU CD2 C 23.03 0.20 2 1604 . 150 LEU N N 122.47 0.20 1 1605 . 151 LEU H H 8.32 0.02 1 1606 . 151 LEU HA H 4.00 0.02 1 1607 . 151 LEU HB2 H 1.75 0.02 2 1608 . 151 LEU HB3 H 1.41 0.02 2 1609 . 151 LEU HG H 1.67 0.02 1 1610 . 151 LEU HD1 H 0.83 0.02 1 1611 . 151 LEU HD2 H 0.83 0.02 1 1612 . 151 LEU C C 178.83 0.20 1 1613 . 151 LEU CA C 57.36 0.20 1 1614 . 151 LEU CB C 41.59 0.20 1 1615 . 151 LEU CG C 26.68 0.20 1 1616 . 151 LEU CD1 C 25.62 0.20 2 1617 . 151 LEU CD2 C 23.34 0.20 2 1618 . 151 LEU N N 119.27 0.20 1 1619 . 152 ALA H H 7.30 0.02 1 1620 . 152 ALA HA H 4.22 0.02 1 1621 . 152 ALA HB H 1.26 0.02 1 1622 . 152 ALA C C 176.21 0.20 1 1623 . 152 ALA CA C 52.12 0.20 1 1624 . 152 ALA CB C 18.95 0.20 1 1625 . 152 ALA N N 118.03 0.20 1 1626 . 153 HIS H H 7.44 0.02 1 1627 . 153 HIS HA H 4.85 0.02 1 1628 . 153 HIS HB2 H 3.10 0.02 2 1629 . 153 HIS HB3 H 2.53 0.02 2 1630 . 153 HIS HD2 H 6.86 0.02 1 1631 . 153 HIS HE1 H 8.04 0.02 1 1632 . 153 HIS CA C 54.31 0.20 1 1633 . 153 HIS CB C 27.64 0.20 1 1634 . 153 HIS N N 116.48 0.20 1 1635 . 154 PRO HA H 4.60 0.02 1 1636 . 154 PRO HB2 H 2.35 0.02 2 1637 . 154 PRO HB3 H 2.04 0.02 2 1638 . 154 PRO HG2 H 1.98 0.02 2 1639 . 154 PRO HG3 H 1.90 0.02 2 1640 . 154 PRO HD2 H 3.57 0.02 2 1641 . 154 PRO HD3 H 3.23 0.02 2 1642 . 154 PRO C C 176.39 0.20 1 1643 . 154 PRO CA C 64.53 0.20 1 1644 . 154 PRO CB C 31.77 0.20 1 1645 . 154 PRO CG C 27.17 0.20 1 1646 . 154 PRO CD C 50.54 0.20 1 1647 . 155 ASP H H 8.71 0.02 1 1648 . 155 ASP HA H 4.48 0.02 1 1649 . 155 ASP HB2 H 2.68 0.02 1 1650 . 155 ASP HB3 H 2.68 0.02 1 1651 . 155 ASP C C 176.13 0.20 1 1652 . 155 ASP CA C 53.89 0.20 1 1653 . 155 ASP CB C 39.93 0.20 1 1654 . 155 ASP N N 116.17 0.20 1 1655 . 156 TYR H H 8.07 0.02 1 1656 . 156 TYR HA H 4.20 0.02 1 1657 . 156 TYR HB2 H 3.13 0.02 2 1658 . 156 TYR HB3 H 3.00 0.02 2 1659 . 156 TYR HD1 H 6.99 0.02 1 1660 . 156 TYR HD2 H 6.99 0.02 1 1661 . 156 TYR HE1 H 6.59 0.02 1 1662 . 156 TYR HE2 H 6.59 0.02 1 1663 . 156 TYR C C 174.24 0.20 1 1664 . 156 TYR CA C 60.08 0.20 1 1665 . 156 TYR CB C 37.81 0.20 1 1666 . 156 TYR N N 123.83 0.20 1 1667 . 157 ASN H H 7.22 0.02 1 1668 . 157 ASN HA H 4.23 0.02 1 1669 . 157 ASN HB2 H 2.67 0.02 2 1670 . 157 ASN HB3 H 2.55 0.02 2 1671 . 157 ASN HD21 H 7.28 0.02 2 1672 . 157 ASN HD22 H 6.66 0.02 2 1673 . 157 ASN CA C 54.39 0.20 1 1674 . 157 ASN CB C 41.37 0.20 1 1675 . 157 ASN CG C 177.93 0.20 1 1676 . 157 ASN N N 130.00 0.20 1 1677 . 157 ASN ND2 N 112.67 0.20 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name SAM22 _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 PHE H 3 PHE HA 9.6 . . 1.0 2 3JHNHA 4 THR H 4 THR HA 9.2 . . 1.0 3 3JHNHA 7 ASP H 7 ASP HA 8.9 . . 1.0 4 3JHNHA 13 VAL H 13 VAL HA 6.7 . . 1.0 5 3JHNHA 14 ALA H 14 ALA HA 3.0 . . 1.0 6 3JHNHA 17 THR H 17 THR HA 7.2 . . 1.0 7 3JHNHA 18 LEU H 18 LEU HA 3.7 . . 1.0 8 3JHNHA 20 LYS H 20 LYS HA 3.6 . . 1.0 9 3JHNHA 21 ALA H 21 ALA HA 4.5 . . 1.0 10 3JHNHA 22 LEU H 22 LEU HA 5.9 . . 1.0 11 3JHNHA 23 VAL H 23 VAL HA 10.2 . . 1.0 12 3JHNHA 24 THR H 24 THR HA 4.2 . . 1.0 13 3JHNHA 25 ASP H 25 ASP HA 10.1 . . 1.0 14 3JHNHA 26 ALA H 26 ALA HA 2.3 . . 1.0 15 3JHNHA 27 ASP H 27 ASP HA 3.8 . . 1.0 16 3JHNHA 32 LYS H 32 LYS HA 8.7 . . 1.0 17 3JHNHA 34 LEU H 34 LEU HA 7.5 . . 1.0 18 3JHNHA 36 SER H 36 SER HA 6.9 . . 1.0 19 3JHNHA 39 SER H 39 SER HA 6.4 . . 1.0 20 3JHNHA 40 VAL H 40 VAL HA 7.8 . . 1.0 21 3JHNHA 41 GLU H 41 GLU HA 7.6 . . 1.0 22 3JHNHA 43 VAL H 43 VAL HA 8.9 . . 1.0 23 3JHNHA 44 GLU H 44 GLU HA 7.0 . . 1.0 24 3JHNHA 46 ASN H 46 ASN HA 8.6 . . 1.0 25 3JHNHA 51 THR H 51 THR HA 3.8 . . 1.0 26 3JHNHA 52 ILE H 52 ILE HA 9.6 . . 1.0 27 3JHNHA 53 LYS H 53 LYS HA 9.5 . . 1.0 28 3JHNHA 54 LYS H 54 LYS HA 8.8 . . 1.0 29 3JHNHA 55 ILE H 55 ILE HA 9.5 . . 1.0 30 3JHNHA 58 LEU H 58 LEU HA 7.4 . . 1.0 31 3JHNHA 60 ASP H 60 ASP HA 6.4 . . 1.0 32 3JHNHA 62 GLU H 62 GLU HA 8.9 . . 1.0 33 3JHNHA 64 LYS H 64 LYS HA 9.2 . . 1.0 34 3JHNHA 65 PHE H 65 PHE HA 8.0 . . 1.0 35 3JHNHA 66 VAL H 66 VAL HA 9.0 . . 1.0 36 3JHNHA 67 LEU H 67 LEU HA 6.8 . . 1.0 37 3JHNHA 68 HIS H 68 HIS HA 8.7 . . 1.0 38 3JHNHA 69 LYS H 69 LYS HA 9.2 . . 1.0 39 3JHNHA 70 ILE H 70 ILE HA 7.5 . . 1.0 40 3JHNHA 71 GLU H 71 GLU HA 9.2 . . 1.0 41 3JHNHA 72 SER H 72 SER HA 6.7 . . 1.0 42 3JHNHA 73 ILE H 73 ILE HA 8.6 . . 1.0 43 3JHNHA 77 ASN H 77 ASN HA 9.8 . . 1.0 44 3JHNHA 78 LEU H 78 LEU HA 6.9 . . 1.0 45 3JHNHA 80 TYR H 80 TYR HA 7.0 . . 1.0 46 3JHNHA 81 SER H 81 SER HA 8.7 . . 1.0 47 3JHNHA 82 TYR H 82 TYR HA 7.5 . . 1.0 48 3JHNHA 83 SER H 83 SER HA 9.5 . . 1.0 49 3JHNHA 84 VAL H 84 VAL HA 8.3 . . 1.0 50 3JHNHA 85 VAL H 85 VAL HA 10.9 . . 1.0 51 3JHNHA 89 ALA H 89 ALA HA 8.2 . . 1.0 52 3JHNHA 90 LEU H 90 LEU HA 8.4 . . 1.0 53 3JHNHA 92 ASP H 92 ASP HA 3.4 . . 1.0 54 3JHNHA 93 THR H 93 THR HA 8.6 . . 1.0 55 3JHNHA 94 ALA H 94 ALA HA 7.5 . . 1.0 56 3JHNHA 97 ILE H 97 ILE HA 9.5 . . 1.0 57 3JHNHA 98 THR H 98 THR HA 8.5 . . 1.0 58 3JHNHA 99 PHE H 99 PHE HA 9.3 . . 1.0 59 3JHNHA 101 SER H 101 SER HA 9.3 . . 1.0 60 3JHNHA 102 LYS H 102 LYS HA 6.9 . . 1.0 61 3JHNHA 103 LEU H 103 LEU HA 6.9 . . 1.0 62 3JHNHA 104 VAL H 104 VAL HA 9.1 . . 1.0 63 3JHNHA 105 ALA H 105 ALA HA 3.7 . . 1.0 64 3JHNHA 111 SER H 111 SER HA 8.9 . . 1.0 65 3JHNHA 112 ALA H 112 ALA HA 8.6 . . 1.0 66 3JHNHA 115 LEU H 115 LEU HA 9.4 . . 1.0 67 3JHNHA 116 THR H 116 THR HA 9.3 . . 1.0 68 3JHNHA 117 VAL H 117 VAL HA 9.5 . . 1.0 69 3JHNHA 118 LYS H 118 LYS HA 9.4 . . 1.0 70 3JHNHA 119 TYR H 119 TYR HA 8.9 . . 1.0 71 3JHNHA 120 GLU H 120 GLU HA 9.3 . . 1.0 72 3JHNHA 121 THR H 121 THR HA 8.4 . . 1.0 73 3JHNHA 122 LYS H 122 LYS HA 6.3 . . 1.0 74 3JHNHA 124 ASP H 124 ASP HA 7.3 . . 1.0 75 3JHNHA 125 ALA H 125 ALA HA 5.3 . . 1.0 76 3JHNHA 126 GLU H 126 GLU HA 7.0 . . 1.0 77 3JHNHA 130 ASP H 130 ASP HA 5.8 . . 1.0 78 3JHNHA 133 LYS H 133 LYS HA 4.6 . . 1.0 79 3JHNHA 134 THR H 134 THR HA 5.4 . . 1.0 80 3JHNHA 138 LYS H 138 LYS HA 5.1 . . 1.0 81 3JHNHA 139 ALA H 139 ALA HA 5.5 . . 1.0 82 3JHNHA 140 ASP H 140 ASP HA 4.6 . . 1.0 83 3JHNHA 141 ALA H 141 ALA HA 3.7 . . 1.0 84 3JHNHA 148 ALA H 148 ALA HA 3.5 . . 1.0 85 3JHNHA 151 LEU H 151 LEU HA 4.4 . . 1.0 86 3JHNHA 152 ALA H 152 ALA HA 7.6 . . 1.0 87 3JHNHA 153 HIS H 153 HIS HA 10.1 . . 1.0 88 3JHNHA 156 TYR H 156 TYR HA 5.3 . . 1.0 89 3JHNHA 157 ASN H 157 ASN HA 7.9 . . 1.0 stop_ save_