data_7107 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignments for human Keratinocyte Fatty-acid binding protein with potent small molecule inhibitor (BMS-480404) ; _BMRB_accession_number 7107 _BMRB_flat_file_name bmr7107.str _Entry_type original _Submission_date 2006-05-11 _Accession_date 2006-05-11 _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 McDonnell Patricia A. . 2 Constantine Keith C. . 3 Metzler William J. . 4 Mueller Luciano . . 5 Farmer Bennett T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 722 "13C chemical shifts" 524 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-09-11 original author . stop_ _Original_release_date 2006-09-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H,13C and 15N assigned chemical shifts for human keratinocyte fatty acid-binding protein with a small molecule inhibitor (BMS-480404)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16884313 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McDonnell Patricia . . 2 Constantine K. . . 3 Goldfarb V. . . 4 Johnson S. . . 5 Sulsky R. . . 6 Magnin D. . . 7 Robl J. . . 8 Caulfield T. . . 9 Parker R. . . 10 Taylor D. . . 11 Adam L. . . 12 Metzler W. . . 13 Mueller L. . . 14 Farmer B. . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 49 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5013 _Page_last 5017 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name kFABP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label kFABP $human_keratinocyte_fatty-acid_binding_protein BMS4 $BMS4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-inhibitor complex' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_human_keratinocyte_fatty-acid_binding_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human keratinocyte fatty-acid binding protein' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MATVQQLEGRWRLVDSKGFD EYMKELGVGIALRKMGAMAK PDCIITCDGKNLTIKTESTL KTTQFSCTLGEKFEETTADG RKTQTVCNFTDGALVQHQEW DGKESTITRKLKDGKLVVEC VMNNVTCTRIYEKVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 MET 2 -1 ALA 3 1 THR 4 2 VAL 5 3 GLN 6 4 GLN 7 5 LEU 8 6 GLU 9 7 GLY 10 8 ARG 11 9 TRP 12 10 ARG 13 11 LEU 14 12 VAL 15 13 ASP 16 14 SER 17 15 LYS 18 16 GLY 19 17 PHE 20 18 ASP 21 19 GLU 22 20 TYR 23 21 MET 24 22 LYS 25 23 GLU 26 24 LEU 27 25 GLY 28 26 VAL 29 27 GLY 30 28 ILE 31 29 ALA 32 30 LEU 33 31 ARG 34 32 LYS 35 33 MET 36 34 GLY 37 35 ALA 38 36 MET 39 37 ALA 40 38 LYS 41 39 PRO 42 40 ASP 43 41 CYS 44 42 ILE 45 43 ILE 46 44 THR 47 45 CYS 48 46 ASP 49 47 GLY 50 48 LYS 51 49 ASN 52 50 LEU 53 51 THR 54 52 ILE 55 53 LYS 56 54 THR 57 55 GLU 58 56 SER 59 57 THR 60 58 LEU 61 59 LYS 62 60 THR 63 61 THR 64 62 GLN 65 63 PHE 66 64 SER 67 65 CYS 68 66 THR 69 67 LEU 70 68 GLY 71 69 GLU 72 70 LYS 73 71 PHE 74 72 GLU 75 73 GLU 76 74 THR 77 75 THR 78 76 ALA 79 77 ASP 80 78 GLY 81 79 ARG 82 80 LYS 83 81 THR 84 82 GLN 85 83 THR 86 84 VAL 87 85 CYS 88 86 ASN 89 87 PHE 90 88 THR 91 89 ASP 92 90 GLY 93 91 ALA 94 92 LEU 95 93 VAL 96 94 GLN 97 95 HIS 98 96 GLN 99 97 GLU 100 98 TRP 101 99 ASP 102 100 GLY 103 101 LYS 104 102 GLU 105 103 SER 106 104 THR 107 105 ILE 108 106 THR 109 107 ARG 110 108 LYS 111 109 LEU 112 110 LYS 113 111 ASP 114 112 GLY 115 113 LYS 116 114 LEU 117 115 VAL 118 116 VAL 119 117 GLU 120 118 CYS 121 119 VAL 122 120 MET 123 121 ASN 124 122 ASN 125 123 VAL 126 124 THR 127 125 CYS 128 126 THR 129 127 ARG 130 128 ILE 131 129 TYR 132 130 GLU 133 131 LYS 134 132 VAL 135 133 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 5083 E-FABP 100.00 135 100.00 100.00 1.15e-92 PDB 1B56 "Human Recombinant Epidermal Fatty Acid Binding Protein" 100.00 135 100.00 100.00 1.15e-92 PDB 1JJJ "Solution Structure Of Recombinant Human Epidermal-Type Fatty Acid Binding Protein" 100.00 135 100.00 100.00 1.15e-92 PDB 4AZM "Human Epidermal Fatty Acid-binding Protein (fabp5) In Complex With The Inhibitor Bms-309413" 100.00 138 100.00 100.00 1.52e-92 PDB 4AZR "Human Epidermal Fatty Acid-binding Protein (fabp5) In Complex With The Endocannabinoid Anandamide" 100.00 138 99.26 100.00 4.85e-92 PDB 4LKP "Crystal Structure Of Apo Human Epidermal Fatty Acid Binding Protein (fabp5)" 100.00 138 100.00 100.00 7.41e-93 PDB 4LKT "Crystal Structure Of Human Epidermal Fatty Acid Binding Protein (fabp5) In Complex With Linoleic Acid" 100.00 138 100.00 100.00 7.41e-93 DBJ BAG34797 "unnamed protein product [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAA58467 "fatty acid binding protein homologue [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAH19385 "Fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAH70303 "Fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAP36117 "fatty acid binding protein 5 (psoriasis-associated) [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAX41860 "fatty acid binding protein 5 [synthetic construct]" 100.00 135 100.00 100.00 1.15e-92 REF NP_001247718 "fatty acid-binding protein, epidermal [Macaca mulatta]" 100.00 135 98.52 100.00 2.81e-91 REF NP_001435 "fatty acid-binding protein, epidermal [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 REF XP_002819257 "PREDICTED: fatty acid-binding protein, epidermal [Pongo abelii]" 100.00 135 98.52 99.26 8.01e-92 REF XP_003831319 "PREDICTED: fatty acid-binding protein, epidermal [Pan paniscus]" 100.00 135 100.00 100.00 1.15e-92 REF XP_003902954 "PREDICTED: fatty acid-binding protein, epidermal [Papio anubis]" 100.00 135 98.52 100.00 2.81e-91 SP Q01469 "RecName: Full=Fatty acid-binding protein, epidermal; AltName: Full=Epidermal-type fatty acid-binding protein; Short=E-FABP; Alt" 100.00 135 100.00 100.00 1.15e-92 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $human_keratinocyte_fatty-acid_binding_protein Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_line _Cell_type _Vector_name $human_keratinocyte_fatty-acid_binding_protein 'recombinant technology' E.coli . . . BL21 DE3 . 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 $human_keratinocyte_fatty-acid_binding_protein 1.4 mM '[U-13C; U-15N]' $BMS4 . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 597.76 _Details 'triple resonance {1H,15N,13C} probe' save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCAHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCAHA _Sample_label $sample_1 save_ save_HNCB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCB _Sample_label $sample_1 save_ save_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_HBHACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $sample_1 save_ save_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_4D(CN)NOE_9 _Saveframe_category NMR_applied_experiment _Experiment_name 4D(CN)NOE _Sample_label $sample_1 save_ save_4D(CC)NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name 4D(CC)NOE _Sample_label $sample_1 save_ save_CH-HCQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name CH-HCQC _Sample_label $sample_1 save_ save_3D_13C_edited_13C/15N_filtered_HSQC-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C edited 13C/15N filtered HSQC-NOESY' _Sample_label $sample_1 save_ save_2D_F1_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1' _Sample_label $sample_1 save_ save_F2-13C/15N_filtered_NOE_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'F2-13C/15N filtered NOE' _Sample_label $sample_1 save_ save_2D_13C/15N_double_reverse_filtered_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C/15N double reverse filtered TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm . external indirect . . . 0.25144952 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm . internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm . external indirect . . . 0.10132905 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name kFABP _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 3 THR HA H 4.569 0.03 1 2 1 3 THR HB H 4.455 0.03 1 3 1 3 THR HG2 H 1.202 0.03 1 4 1 3 THR C C 175.700 0.4 1 5 1 3 THR CA C 59.624 0.4 1 6 1 3 THR CB C 71.836 0.4 1 7 1 3 THR CG2 C 21.874 0.4 1 8 2 4 VAL H H 8.197 0.03 1 9 2 4 VAL HA H 3.120 0.03 1 10 2 4 VAL HB H 1.064 0.03 1 11 2 4 VAL HG1 H 0.788 0.03 2 12 2 4 VAL HG2 H 0.641 0.03 2 13 2 4 VAL C C 175.700 0.4 1 14 2 4 VAL CA C 64.10 0.4 1 15 2 4 VAL CB C 30.962 0.4 1 16 2 4 VAL CG1 C 22.139 0.4 2 17 2 4 VAL CG2 C 20.095 0.4 2 18 2 4 VAL N N 123.100 0.4 1 19 3 5 GLN H H 8.132 0.03 1 20 3 5 GLN HA H 3.957 0.03 1 21 3 5 GLN HB2 H 1.940 0.03 2 22 3 5 GLN HB3 H 2.079 0.03 2 23 3 5 GLN HG2 H 2.301 0.03 2 24 3 5 GLN HG3 H 2.644 0.03 2 25 3 5 GLN HE21 H 7.492 0.03 1 26 3 5 GLN HE22 H 6.754 0.03 1 27 3 5 GLN C C 178.600 0.4 1 28 3 5 GLN CA C 59.44 0.4 1 29 3 5 GLN CB C 27.528 0.4 1 30 3 5 GLN CG C 35.160 0.4 1 31 3 5 GLN N N 119.100 0.4 1 32 3 5 GLN NE2 N 111.300 0.4 1 33 4 6 GLN H H 7.500 0.03 1 34 4 6 GLN HA H 4.182 0.03 1 35 4 6 GLN HB2 H 2.211 0.03 2 36 4 6 GLN HB3 H 2.292 0.03 2 37 4 6 GLN HG2 H 2.474 0.03 2 38 4 6 GLN HG3 H 2.547 0.03 2 39 4 6 GLN HE21 H 7.666 0.03 1 40 4 6 GLN HE22 H 7.037 0.03 1 41 4 6 GLN C C 176.400 0.4 1 42 4 6 GLN CA C 57.941 0.4 1 43 4 6 GLN CB C 29.152 0.4 1 44 4 6 GLN CG C 35.057 0.4 1 45 4 6 GLN N N 116.800 0.4 1 46 4 6 GLN NE2 N 112.400 0.4 1 47 5 7 LEU H H 7.676 0.03 1 48 5 7 LEU HA H 4.327 0.03 1 49 5 7 LEU HB2 H 1.490 0.03 2 50 5 7 LEU HB3 H 1.756 0.03 2 51 5 7 LEU HG H 1.652 0.03 1 52 5 7 LEU HD1 H 0.895 0.03 1 53 5 7 LEU HD2 H 0.607 0.03 1 54 5 7 LEU C C 176.200 0.4 1 55 5 7 LEU CA C 55.758 0.4 1 56 5 7 LEU CB C 41.700 0.4 1 57 5 7 LEU CG C 27.987 0.4 1 58 5 7 LEU CD1 C 26.812 0.4 1 59 5 7 LEU CD2 C 23.609 0.4 1 60 5 7 LEU N N 116.400 0.4 1 61 6 8 GLU H H 7.222 0.03 1 62 6 8 GLU HA H 4.041 0.03 1 63 6 8 GLU HB2 H 2.051 0.03 2 64 6 8 GLU HB3 H 2.206 0.03 2 65 6 8 GLU HG2 H 2.036 0.03 2 66 6 8 GLU HG3 H 2.803 0.03 2 67 6 8 GLU C C 176.500 0.4 1 68 6 8 GLU CA C 58.236 0.4 1 69 6 8 GLU CB C 31.113 0.4 1 70 6 8 GLU CG C 38.204 0.4 1 71 6 8 GLU N N 115.300 0.4 1 72 7 9 GLY H H 8.689 0.03 1 73 7 9 GLY HA2 H 3.680 0.03 2 74 7 9 GLY HA3 H 4.030 0.03 2 75 7 9 GLY C C 170.300 0.4 1 76 7 9 GLY CA C 43.800 0.4 1 77 7 9 GLY N N 109.900 0.4 1 78 8 10 ARG H H 8.220 0.03 1 79 8 10 ARG HA H 4.933 0.03 1 80 8 10 ARG HB2 H 1.656 0.03 1 81 8 10 ARG HB3 H 1.656 0.03 1 82 8 10 ARG HD2 H 2.874 0.03 2 83 8 10 ARG HD3 H 3.376 0.03 2 84 8 10 ARG C C 173.400 0.4 1 85 8 10 ARG CA C 55.313 0.4 1 86 8 10 ARG CB C 32.200 0.4 1 87 8 10 ARG CD C 43.054 0.4 1 88 8 10 ARG N N 119.800 0.4 1 89 9 11 TRP H H 9.298 0.03 1 90 9 11 TRP HA H 5.305 0.03 1 91 9 11 TRP HB2 H 2.849 0.03 2 92 9 11 TRP HB3 H 3.212 0.03 2 93 9 11 TRP HD1 H 7.055 0.03 1 94 9 11 TRP C C 175.200 0.4 1 95 9 11 TRP CA C 55.063 0.4 1 96 9 11 TRP CB C 31.083 0.4 1 97 9 11 TRP CD1 C 128.500 0.4 1 98 9 11 TRP N N 128.200 0.4 1 99 10 12 ARG H H 10.228 0.03 1 100 10 12 ARG HA H 5.418 0.03 1 101 10 12 ARG HB2 H 1.740 0.03 2 102 10 12 ARG HB3 H 1.792 0.03 2 103 10 12 ARG HG2 H 1.634 0.03 2 104 10 12 ARG HG3 H 1.711 0.03 2 105 10 12 ARG HD2 H 3.095 0.03 2 106 10 12 ARG HD3 H 3.266 0.03 2 107 10 12 ARG C C 176.200 0.4 1 108 10 12 ARG CA C 55.600 0.4 1 109 10 12 ARG CB C 34.000 0.4 1 110 10 12 ARG CD C 43.320 0.4 1 111 10 12 ARG N N 126.000 0.4 1 112 11 13 LEU H H 7.883 0.03 1 113 11 13 LEU HA H 3.395 0.03 1 114 11 13 LEU HB2 H 1.045 0.03 2 115 11 13 LEU HB3 H 1.502 0.03 2 116 11 13 LEU HG H 1.204 0.03 1 117 11 13 LEU HD1 H 0.213 0.03 1 118 11 13 LEU HD2 H 0.814 0.03 1 119 11 13 LEU C C 178.200 0.4 1 120 11 13 LEU CA C 57.512 0.4 1 121 11 13 LEU CB C 42.100 0.4 1 122 11 13 LEU CD1 C 22.900 0.4 1 123 11 13 LEU CD2 C 27.164 0.4 1 124 11 13 LEU N N 129.000 0.4 1 125 12 14 VAL H H 9.403 0.03 1 126 12 14 VAL HA H 4.572 0.03 1 127 12 14 VAL HB H 2.189 0.03 1 128 12 14 VAL HG1 H 0.984 0.03 2 129 12 14 VAL HG2 H 0.865 0.03 2 130 12 14 VAL C C 175.700 0.4 1 131 12 14 VAL CA C 61.554 0.4 1 132 12 14 VAL CB C 34.400 0.4 1 133 12 14 VAL CG1 C 21.610 0.4 2 134 12 14 VAL CG2 C 19.480 0.4 2 135 12 14 VAL N N 120.000 0.4 1 136 13 15 ASP H H 7.729 0.03 1 137 13 15 ASP HA H 4.892 0.03 1 138 13 15 ASP HB2 H 2.378 0.03 2 139 13 15 ASP HB3 H 2.639 0.03 2 140 13 15 ASP C C 173.800 0.4 1 141 13 15 ASP CA C 54.620 0.4 1 142 13 15 ASP CB C 45.176 0.4 1 143 13 15 ASP N N 119.900 0.4 1 144 14 16 SER H H 8.235 0.03 1 145 14 16 SER HA H 4.979 0.03 1 146 14 16 SER HB2 H 3.401 0.03 2 147 14 16 SER HB3 H 3.744 0.03 2 148 14 16 SER C C 173.000 0.4 1 149 14 16 SER CA C 57.322 0.4 1 150 14 16 SER CB C 64.400 0.4 1 151 14 16 SER N N 116.400 0.4 1 152 15 17 LYS H H 9.007 0.03 1 153 15 17 LYS HA H 4.886 0.03 1 154 15 17 LYS HB2 H 1.891 0.03 1 155 15 17 LYS HB3 H 1.891 0.03 1 156 15 17 LYS HG2 H 1.478 0.03 2 157 15 17 LYS HG3 H 1.502 0.03 2 158 15 17 LYS HD2 H 1.717 0.03 2 159 15 17 LYS HD3 H 1.774 0.03 2 160 15 17 LYS HE2 H 3.047 0.03 1 161 15 17 LYS HE3 H 3.047 0.03 1 162 15 17 LYS CA C 55.568 0.4 1 163 15 17 LYS CB C 35.562 0.4 1 164 15 17 LYS CG C 24.842 0.4 1 165 15 17 LYS CE C 42.260 0.4 1 166 15 17 LYS N N 129.200 0.4 1 167 16 18 GLY HA2 H 4.300 0.03 1 168 16 18 GLY HA3 H 4.300 0.03 1 169 16 18 GLY C C 175.400 0.4 1 170 16 18 GLY CA C 46.400 0.4 1 171 17 19 PHE H H 8.340 0.03 1 172 17 19 PHE HA H 4.815 0.03 1 173 17 19 PHE HB2 H 2.916 0.03 2 174 17 19 PHE HB3 H 3.049 0.03 2 175 17 19 PHE HD1 H 7.257 0.03 1 176 17 19 PHE HD2 H 7.257 0.03 1 177 17 19 PHE CA C 59.704 0.4 1 178 17 19 PHE CB C 39.493 0.4 1 179 17 19 PHE N N 122.200 0.4 1 180 18 20 ASP H H 8.828 0.03 1 181 18 20 ASP HA H 4.100 0.03 1 182 18 20 ASP HB2 H 2.477 0.03 2 183 18 20 ASP HB3 H 2.592 0.03 2 184 18 20 ASP C C 177.700 0.4 1 185 18 20 ASP CA C 58.543 0.4 1 186 18 20 ASP CB C 41.718 0.4 1 187 18 20 ASP N N 118.900 0.4 1 188 19 21 GLU H H 8.976 0.03 1 189 19 21 GLU HA H 3.783 0.03 1 190 19 21 GLU HB2 H 1.916 0.03 2 191 19 21 GLU HB3 H 2.222 0.03 2 192 19 21 GLU C C 175.200 0.4 1 193 19 21 GLU CA C 60.96 0.4 1 194 19 21 GLU CB C 27.995 0.4 1 195 19 21 GLU N N 118.600 0.4 1 196 20 22 TYR H H 8.146 0.03 1 197 20 22 TYR HA H 4.054 0.03 1 198 20 22 TYR HB2 H 2.898 0.03 2 199 20 22 TYR HB3 H 3.106 0.03 2 200 20 22 TYR HD1 H 6.810 0.03 1 201 20 22 TYR HD2 H 6.810 0.03 1 202 20 22 TYR HE1 H 6.570 0.03 1 203 20 22 TYR HE2 H 6.570 0.03 1 204 20 22 TYR C C 175.700 0.4 1 205 20 22 TYR CA C 49.616 0.4 1 206 20 22 TYR CB C 39.163 0.4 1 207 20 22 TYR CD1 C 132.700 0.4 1 208 20 22 TYR CD2 C 132.700 0.4 1 209 20 22 TYR N N 121.900 0.4 1 210 21 23 MET H H 8.308 0.03 1 211 21 23 MET HA H 3.529 0.03 1 212 21 23 MET HB2 H 1.307 0.03 2 213 21 23 MET HB3 H 2.047 0.03 2 214 21 23 MET HG2 H 1.629 0.03 2 215 21 23 MET HG3 H 1.829 0.03 2 216 21 23 MET C C 178.400 0.4 1 217 21 23 MET CA C 59.695 0.4 1 218 21 23 MET CB C 34.057 0.4 1 219 21 23 MET CG C 32.734 0.4 1 220 21 23 MET N N 116.700 0.4 1 221 22 24 LYS H H 8.571 0.03 1 222 22 24 LYS HA H 3.861 0.03 1 223 22 24 LYS HB2 H 1.718 0.03 2 224 22 24 LYS HB3 H 1.918 0.03 2 225 22 24 LYS HG2 H 1.255 0.03 2 226 22 24 LYS HG3 H 1.462 0.03 2 227 22 24 LYS HD2 H 1.620 0.03 1 228 22 24 LYS HD3 H 1.620 0.03 1 229 22 24 LYS HE2 H 2.915 0.03 1 230 22 24 LYS HE3 H 2.915 0.03 1 231 22 24 LYS CA C 60.308 0.4 1 232 22 24 LYS CB C 32.148 0.4 1 233 22 24 LYS CG C 25.470 0.4 1 234 22 24 LYS CD C 29.678 0.4 1 235 22 24 LYS CE C 41.829 0.4 1 236 22 24 LYS N N 119.800 0.4 1 237 23 25 GLU H H 7.849 0.03 1 238 23 25 GLU HA H 3.965 0.03 1 239 23 25 GLU HB2 H 2.090 0.03 1 240 23 25 GLU HB3 H 2.090 0.03 1 241 23 25 GLU HG2 H 2.476 0.03 1 242 23 25 GLU HG3 H 2.476 0.03 1 243 23 25 GLU C C 178.100 0.4 1 244 23 25 GLU CA C 58.706 0.4 1 245 23 25 GLU CB C 28.846 0.4 1 246 23 25 GLU CG C 34.990 0.4 1 247 23 25 GLU N N 124.200 0.4 1 248 24 26 LEU H H 7.438 0.03 1 249 24 26 LEU HA H 3.978 0.03 1 250 24 26 LEU HB2 H 1.133 0.03 2 251 24 26 LEU HB3 H 1.934 0.03 2 252 24 26 LEU HG H 1.185 0.03 1 253 24 26 LEU HD1 H 0.448 0.03 1 254 24 26 LEU HD2 H 0.762 0.03 1 255 24 26 LEU C C 177.800 0.4 1 256 24 26 LEU CA C 56.245 0.4 1 257 24 26 LEU CB C 44.400 0.4 1 258 24 26 LEU CG C 25.469 0.4 1 259 24 26 LEU CD1 C 26.667 0.4 1 260 24 26 LEU CD2 C 23.952 0.4 1 261 24 26 LEU N N 115.900 0.4 1 262 25 27 GLY H H 7.787 0.03 1 263 25 27 GLY HA2 H 4.190 0.03 2 264 25 27 GLY HA3 H 3.690 0.03 2 265 25 27 GLY C C 174.700 0.4 1 266 25 27 GLY CA C 44.900 0.4 1 267 25 27 GLY N N 106.700 0.4 1 268 26 28 VAL H H 7.520 0.03 1 269 26 28 VAL HA H 3.750 0.03 1 270 26 28 VAL HB H 1.565 0.03 1 271 26 28 VAL HG1 H 1.201 0.03 2 272 26 28 VAL HG2 H 0.976 0.03 2 273 26 28 VAL C C 176.800 0.4 1 274 26 28 VAL CA C 63.073 0.4 1 275 26 28 VAL CB C 32.000 0.4 1 276 26 28 VAL CG1 C 23.451 0.4 2 277 26 28 VAL CG2 C 23.390 0.4 2 278 26 28 VAL N N 121.600 0.4 1 279 27 29 GLY H H 8.860 0.03 1 280 27 29 GLY HA2 H 3.920 0.03 2 281 27 29 GLY HA3 H 4.140 0.03 2 282 27 29 GLY C C 174.400 0.4 1 283 27 29 GLY CA C 45.200 0.4 1 284 27 29 GLY N N 115.500 0.4 1 285 28 30 ILE H H 8.320 0.03 1 286 28 30 ILE HA H 3.656 0.03 1 287 28 30 ILE HG12 H 1.234 0.03 2 288 28 30 ILE HG13 H 1.522 0.03 2 289 28 30 ILE HG2 H 0.975 0.03 1 290 28 30 ILE HD1 H 0.923 0.03 1 291 28 30 ILE C C 176.600 0.4 1 292 28 30 ILE CA C 64.861 0.4 1 293 28 30 ILE CB C 38.427 0.4 1 294 28 30 ILE CG1 C 29.082 0.4 1 295 28 30 ILE CG2 C 16.938 0.4 1 296 28 30 ILE CD1 C 13.584 0.4 1 297 28 30 ILE N N 119.600 0.4 1 298 29 31 ALA H H 8.450 0.03 1 299 29 31 ALA HA H 4.123 0.03 1 300 29 31 ALA HB H 1.413 0.03 1 301 29 31 ALA C C 181.233 0.4 1 302 29 31 ALA CA C 55.570 0.4 1 303 29 31 ALA CB C 17.742 0.4 1 304 29 31 ALA N N 123.100 0.4 1 305 30 32 LEU H H 7.825 0.03 1 306 30 32 LEU HA H 4.257 0.03 1 307 30 32 LEU HB2 H 1.433 0.03 2 308 30 32 LEU HB3 H 1.704 0.03 2 309 30 32 LEU HG H 1.699 0.03 1 310 30 32 LEU HD1 H 0.959 0.03 1 311 30 32 LEU HD2 H 0.881 0.03 1 312 30 32 LEU C C 179.100 0.4 1 313 30 32 LEU CA C 57.160 0.4 1 314 30 32 LEU CB C 41.900 0.4 1 315 30 32 LEU CG C 27.820 0.4 1 316 30 32 LEU CD1 C 25.096 0.4 1 317 30 32 LEU CD2 C 24.235 0.4 1 318 30 32 LEU N N 119.300 0.4 1 319 31 33 ARG H H 8.300 0.03 1 320 31 33 ARG HA H 4.005 0.03 1 321 31 33 ARG HB2 H 1.807 0.03 1 322 31 33 ARG HB3 H 1.807 0.03 1 323 31 33 ARG HD2 H 2.763 0.03 2 324 31 33 ARG HD3 H 3.162 0.03 2 325 31 33 ARG C C 179.700 0.4 1 326 31 33 ARG CA C 59.659 0.4 1 327 31 33 ARG CB C 29.800 0.4 1 328 31 33 ARG CD C 44.250 0.4 1 329 31 33 ARG N N 119.600 0.4 1 330 32 34 LYS H H 8.202 0.03 1 331 32 34 LYS HA H 3.963 0.03 1 332 32 34 LYS HB2 H 1.850 0.03 1 333 32 34 LYS HB3 H 1.850 0.03 1 334 32 34 LYS HG2 H 1.412 0.03 2 335 32 34 LYS HG3 H 1.603 0.03 2 336 32 34 LYS HD2 H 1.607 0.03 1 337 32 34 LYS HD3 H 1.607 0.03 1 338 32 34 LYS HE2 H 2.934 0.03 1 339 32 34 LYS HE3 H 2.934 0.03 1 340 32 34 LYS C C 179.000 0.4 1 341 32 34 LYS CA C 59.485 0.4 1 342 32 34 LYS CB C 32.200 0.4 1 343 32 34 LYS CG C 25.305 0.4 1 344 32 34 LYS CD C 27.633 0.4 1 345 32 34 LYS CE C 42.007 0.4 1 346 32 34 LYS N N 119.800 0.4 1 347 33 35 MET H H 7.310 0.03 1 348 33 35 MET HA H 4.098 0.03 1 349 33 35 MET HB2 H 2.215 0.03 2 350 33 35 MET HB3 H 2.286 0.03 2 351 33 35 MET HG2 H 2.548 0.03 2 352 33 35 MET HG3 H 2.829 0.03 2 353 33 35 MET C C 179.200 0.4 1 354 33 35 MET CA C 58.900 0.4 1 355 33 35 MET CB C 32.971 0.4 1 356 33 35 MET CG C 31.892 0.4 1 357 33 35 MET N N 117.500 0.4 1 358 34 36 GLY H H 8.670 0.03 1 359 34 36 GLY HA2 H 2.940 0.03 2 360 34 36 GLY HA3 H 3.450 0.03 2 361 34 36 GLY C C 174.900 0.4 1 362 34 36 GLY CA C 47.400 0.4 1 363 34 36 GLY N N 106.100 0.4 1 364 35 37 ALA H H 8.260 0.03 1 365 35 37 ALA HA H 4.231 0.03 1 366 35 37 ALA HB H 1.485 0.03 1 367 35 37 ALA C C 179.100 0.4 1 368 35 37 ALA CA C 54.500 0.4 1 369 35 37 ALA CB C 18.684 0.4 1 370 35 37 ALA N N 121.900 0.4 1 371 36 38 MET H H 7.450 0.03 1 372 36 38 MET HA H 4.502 0.03 1 373 36 38 MET HB2 H 2.166 0.03 1 374 36 38 MET HB3 H 2.166 0.03 1 375 36 38 MET HG2 H 2.736 0.03 1 376 36 38 MET HG3 H 2.736 0.03 1 377 36 38 MET C C 176.500 0.4 1 378 36 38 MET CA C 55.699 0.4 1 379 36 38 MET CB C 33.479 0.4 1 380 36 38 MET CG C 31.785 0.4 1 381 36 38 MET N N 113.700 0.4 1 382 37 39 ALA H H 7.351 0.03 1 383 37 39 ALA HA H 4.364 0.03 1 384 37 39 ALA HB H 1.798 0.03 1 385 37 39 ALA CA C 52.875 0.4 1 386 37 39 ALA CB C 20.070 0.4 1 387 37 39 ALA N N 121.800 0.4 1 388 39 41 PRO HA H 4.892 0.03 1 389 39 41 PRO HB2 H 1.467 0.03 2 390 39 41 PRO HB3 H 1.765 0.03 2 391 39 41 PRO HG2 H 1.268 0.03 2 392 39 41 PRO HG3 H 1.906 0.03 2 393 39 41 PRO HD2 H 3.325 0.03 2 394 39 41 PRO HD3 H 3.678 0.03 2 395 39 41 PRO C C 175.700 0.4 1 396 39 41 PRO CA C 62.772 0.4 1 397 39 41 PRO CB C 34.100 0.4 1 398 39 41 PRO CD C 50.724 0.4 1 399 40 42 ASP H H 8.294 0.03 1 400 40 42 ASP HA H 6.058 0.03 1 401 40 42 ASP HB2 H 2.540 0.03 1 402 40 42 ASP HB3 H 2.540 0.03 1 403 40 42 ASP C C 175.800 0.4 1 404 40 42 ASP CA C 52.700 0.4 1 405 40 42 ASP CB C 42.366 0.4 1 406 40 42 ASP N N 116.800 0.4 1 407 41 43 CYS H H 9.990 0.03 1 408 41 43 CYS HA H 5.432 0.03 1 409 41 43 CYS HB2 H 2.003 0.03 2 410 41 43 CYS HB3 H 2.405 0.03 2 411 41 43 CYS C C 173.200 0.4 1 412 41 43 CYS CA C 56.997 0.4 1 413 41 43 CYS CB C 28.900 0.4 1 414 41 43 CYS N N 121.500 0.4 1 415 42 44 ILE H H 10.030 0.03 1 416 42 44 ILE HA H 5.279 0.03 1 417 42 44 ILE HG12 H 1.169 0.03 2 418 42 44 ILE HG13 H 1.348 0.03 2 419 42 44 ILE HG2 H 0.802 0.03 1 420 42 44 ILE HD1 H 0.896 0.03 1 421 42 44 ILE C C 176.200 0.4 1 422 42 44 ILE CA C 61.117 0.4 1 423 42 44 ILE CB C 40.345 0.4 1 424 42 44 ILE CG1 C 29.878 0.4 1 425 42 44 ILE CG2 C 20.156 0.4 1 426 42 44 ILE CD1 C 16.274 0.4 1 427 42 44 ILE N N 129.900 0.4 1 428 43 45 ILE H H 9.220 0.03 1 429 43 45 ILE HA H 4.841 0.03 1 430 43 45 ILE HG12 H 0.769 0.03 2 431 43 45 ILE HG13 H 1.798 0.03 2 432 43 45 ILE HG2 H 0.539 0.03 1 433 43 45 ILE HD1 H 0.573 0.03 1 434 43 45 ILE C C 176.000 0.4 1 435 43 45 ILE CA C 60.730 0.4 1 436 43 45 ILE CB C 39.804 0.4 1 437 43 45 ILE CG1 C 28.775 0.4 1 438 43 45 ILE CG2 C 16.056 0.4 1 439 43 45 ILE CD1 C 12.901 0.4 1 440 43 45 ILE N N 129.700 0.4 1 441 44 46 THR H H 8.910 0.03 1 442 44 46 THR HA H 4.795 0.03 1 443 44 46 THR HB H 3.950 0.03 1 444 44 46 THR HG2 H 1.159 0.03 1 445 44 46 THR C C 175.200 0.4 1 446 44 46 THR CA C 60.788 0.4 1 447 44 46 THR CB C 71.200 0.4 1 448 44 46 THR CG2 C 21.612 0.4 1 449 44 46 THR N N 123.000 0.4 1 450 45 47 CYS H H 10.258 0.03 1 451 45 47 CYS HA H 5.214 0.03 1 452 45 47 CYS HB2 H 2.386 0.03 2 453 45 47 CYS HB3 H 2.867 0.03 2 454 45 47 CYS C C 172.400 0.4 1 455 45 47 CYS CA C 58.506 0.4 1 456 45 47 CYS CB C 29.100 0.4 1 457 45 47 CYS N N 126.000 0.4 1 458 46 48 ASP H H 8.009 0.03 1 459 46 48 ASP HA H 4.836 0.03 1 460 46 48 ASP HB2 H 2.688 0.03 2 461 46 48 ASP HB3 H 3.099 0.03 2 462 46 48 ASP C C 176.900 0.4 1 463 46 48 ASP CA C 53.012 0.4 1 464 46 48 ASP CB C 41.084 0.4 1 465 46 48 ASP N N 126.700 0.4 1 466 47 49 GLY H H 8.305 0.03 1 467 47 49 GLY HA2 H 3.290 0.03 2 468 47 49 GLY HA3 H 4.440 0.03 2 469 47 49 GLY C C 173.100 0.4 1 470 47 49 GLY CA C 45.100 0.4 1 471 47 49 GLY N N 110.600 0.4 1 472 48 50 LYS H H 8.668 0.03 1 473 48 50 LYS HA H 4.419 0.03 1 474 48 50 LYS HB2 H 1.755 0.03 2 475 48 50 LYS HB3 H 1.889 0.03 2 476 48 50 LYS HG2 H 1.391 0.03 2 477 48 50 LYS HG3 H 1.476 0.03 2 478 48 50 LYS HD2 H 1.715 0.03 1 479 48 50 LYS HD3 H 1.715 0.03 1 480 48 50 LYS HE2 H 3.001 0.03 1 481 48 50 LYS HE3 H 3.001 0.03 1 482 48 50 LYS C C 174.200 0.4 1 483 48 50 LYS CA C 58.192 0.4 1 484 48 50 LYS CB C 35.000 0.4 1 485 48 50 LYS CG C 24.975 0.4 1 486 48 50 LYS CD C 29.233 0.4 1 487 48 50 LYS CE C 42.144 0.4 1 488 48 50 LYS N N 122.900 0.4 1 489 49 51 ASN H H 9.526 0.03 1 490 49 51 ASN HA H 5.201 0.03 1 491 49 51 ASN HB2 H 2.704 0.03 2 492 49 51 ASN HB3 H 2.782 0.03 2 493 49 51 ASN HD21 H 8.238 0.03 1 494 49 51 ASN HD22 H 6.894 0.03 1 495 49 51 ASN C C 173.600 0.4 1 496 49 51 ASN CA C 53.202 0.4 1 497 49 51 ASN CB C 39.942 0.4 1 498 49 51 ASN N N 119.900 0.4 1 499 49 51 ASN ND2 N 116.100 0.4 1 500 50 52 LEU H H 8.986 0.03 1 501 50 52 LEU HA H 5.161 0.03 1 502 50 52 LEU HB2 H 1.215 0.03 2 503 50 52 LEU HB3 H 1.879 0.03 2 504 50 52 LEU HG H 1.270 0.03 1 505 50 52 LEU HD1 H 0.849 0.03 1 506 50 52 LEU HD2 H 0.878 0.03 1 507 50 52 LEU C C 174.700 0.4 1 508 50 52 LEU CA C 53.924 0.4 1 509 50 52 LEU CB C 46.583 0.4 1 510 50 52 LEU CG C 27.927 0.4 1 511 50 52 LEU CD1 C 23.411 0.4 1 512 50 52 LEU CD2 C 28.005 0.4 1 513 50 52 LEU N N 127.400 0.4 1 514 51 53 THR H H 9.033 0.03 1 515 51 53 THR HA H 5.156 0.03 1 516 51 53 THR HB H 3.858 0.03 1 517 51 53 THR HG2 H 1.018 0.03 1 518 51 53 THR C C 173.000 0.4 1 519 51 53 THR CA C 61.516 0.4 1 520 51 53 THR CB C 72.000 0.4 1 521 51 53 THR CG2 C 20.731 0.4 1 522 51 53 THR N N 122.200 0.4 1 523 52 54 ILE H H 7.700 0.03 1 524 52 54 ILE HA H 4.513 0.03 1 525 52 54 ILE HG12 H 0.951 0.03 2 526 52 54 ILE HG13 H 1.109 0.03 2 527 52 54 ILE HG2 H 0.332 0.03 1 528 52 54 ILE HD1 H 0.622 0.03 1 529 52 54 ILE C C 174.500 0.4 1 530 52 54 ILE CA C 61.418 0.4 1 531 52 54 ILE CB C 38.276 0.4 1 532 52 54 ILE CG2 C 15.784 0.4 1 533 52 54 ILE CD1 C 12.251 0.4 1 534 52 54 ILE N N 122.200 0.4 1 535 53 55 LYS H H 8.955 0.03 1 536 53 55 LYS HA H 5.163 0.03 1 537 53 55 LYS HB2 H 1.637 0.03 2 538 53 55 LYS HB3 H 1.886 0.03 2 539 53 55 LYS HG2 H 0.743 0.03 2 540 53 55 LYS HG3 H 0.886 0.03 2 541 53 55 LYS HD2 H 1.457 0.03 1 542 53 55 LYS HD3 H 1.457 0.03 1 543 53 55 LYS HE2 H 2.835 0.03 1 544 53 55 LYS HE3 H 2.835 0.03 1 545 53 55 LYS C C 174.400 0.4 1 546 53 55 LYS CA C 54.012 0.4 1 547 53 55 LYS CB C 35.900 0.4 1 548 53 55 LYS CG C 25.225 0.4 1 549 53 55 LYS CD C 27.274 0.4 1 550 53 55 LYS CE C 42.050 0.4 1 551 53 55 LYS N N 132.300 0.4 1 552 54 56 THR H H 9.220 0.03 1 553 54 56 THR HA H 5.149 0.03 1 554 54 56 THR HB H 4.127 0.03 1 555 54 56 THR HG2 H 0.684 0.03 1 556 54 56 THR C C 172.600 0.4 1 557 54 56 THR CA C 62.504 0.4 1 558 54 56 THR CB C 68.963 0.4 1 559 54 56 THR CG2 C 22.038 0.4 1 560 54 56 THR N N 125.200 0.4 1 561 55 57 GLU H H 9.317 0.03 1 562 55 57 GLU HA H 5.276 0.03 1 563 55 57 GLU HB2 H 1.883 0.03 1 564 55 57 GLU HB3 H 1.883 0.03 1 565 55 57 GLU C C 174.400 0.4 1 566 55 57 GLU CA C 54.500 0.4 1 567 55 57 GLU CB C 34.267 0.4 1 568 55 57 GLU N N 124.500 0.4 1 569 56 58 SER H H 8.263 0.03 1 570 56 58 SER HA H 5.060 0.03 1 571 56 58 SER HB2 H 3.857 0.03 2 572 56 58 SER HB3 H 4.331 0.03 2 573 56 58 SER CA C 57.362 0.4 1 574 56 58 SER CB C 67.597 0.4 1 575 56 58 SER N N 118.600 0.4 1 576 57 59 THR HA H 4.025 0.03 1 577 57 59 THR HB H 4.236 0.03 1 578 57 59 THR HG2 H 1.328 0.03 1 579 57 59 THR C C 175.900 0.4 1 580 57 59 THR CA C 65.628 0.4 1 581 57 59 THR CB C 68.788 0.4 1 582 57 59 THR CG2 C 22.432 0.4 1 583 58 60 LEU H H 7.838 0.03 1 584 58 60 LEU HA H 4.455 0.03 1 585 58 60 LEU HB2 H 1.701 0.03 1 586 58 60 LEU HB3 H 1.701 0.03 1 587 58 60 LEU HD1 H 1.005 0.03 1 588 58 60 LEU HD2 H 0.910 0.03 1 589 58 60 LEU C C 176.600 0.4 1 590 58 60 LEU CA C 55.708 0.4 1 591 58 60 LEU CB C 43.361 0.4 1 592 58 60 LEU CD1 C 25.318 0.4 1 593 58 60 LEU CD2 C 23.490 0.4 1 594 58 60 LEU N N 117.500 0.4 1 595 59 61 LYS H H 7.315 0.03 1 596 59 61 LYS HA H 4.563 0.03 1 597 59 61 LYS HB2 H 1.562 0.03 2 598 59 61 LYS HB3 H 1.934 0.03 2 599 59 61 LYS C C 173.800 0.4 1 600 59 61 LYS CA C 55.761 0.4 1 601 59 61 LYS CB C 33.863 0.4 1 602 59 61 LYS N N 117.700 0.4 1 603 60 62 THR H H 8.842 0.03 1 604 60 62 THR HA H 5.786 0.03 1 605 60 62 THR HB H 4.065 0.03 1 606 60 62 THR HG2 H 1.286 0.03 1 607 60 62 THR C C 174.100 0.4 1 608 60 62 THR CA C 61.412 0.4 1 609 60 62 THR CB C 72.087 0.4 1 610 60 62 THR CG2 C 21.628 0.4 1 611 60 62 THR N N 125.400 0.4 1 612 61 63 THR H H 9.284 0.03 1 613 61 63 THR HA H 4.820 0.03 1 614 61 63 THR HB H 4.306 0.03 1 615 61 63 THR HG2 H 1.075 0.03 1 616 61 63 THR C C 172.800 0.4 1 617 61 63 THR CA C 59.474 0.4 1 618 61 63 THR CB C 72.168 0.4 1 619 61 63 THR N N 117.500 0.4 1 620 62 64 GLN H H 8.514 0.03 1 621 62 64 GLN HA H 5.395 0.03 1 622 62 64 GLN HB2 H 2.028 0.03 1 623 62 64 GLN HB3 H 2.028 0.03 1 624 62 64 GLN HG2 H 2.214 0.03 1 625 62 64 GLN HG3 H 2.214 0.03 1 626 62 64 GLN HE21 H 7.477 0.03 1 627 62 64 GLN HE22 H 6.797 0.03 1 628 62 64 GLN C C 174.000 0.4 1 629 62 64 GLN CA C 55.373 0.4 1 630 62 64 GLN CB C 32.328 0.4 1 631 62 64 GLN CG C 35.425 0.4 1 632 62 64 GLN N N 117.700 0.4 1 633 62 64 GLN NE2 N 111.700 0.4 1 634 63 65 PHE H H 7.968 0.03 1 635 63 65 PHE HA H 5.095 0.03 1 636 63 65 PHE HB2 H 3.314 0.03 2 637 63 65 PHE HB3 H 3.352 0.03 2 638 63 65 PHE HD1 H 6.884 0.03 1 639 63 65 PHE HD2 H 6.884 0.03 1 640 63 65 PHE HE1 H 7.134 0.03 1 641 63 65 PHE HE2 H 7.134 0.03 1 642 63 65 PHE C C 172.400 0.4 1 643 63 65 PHE CA C 56.602 0.4 1 644 63 65 PHE CB C 42.027 0.4 1 645 63 65 PHE CD1 C 133.000 0.4 1 646 63 65 PHE CD2 C 133.000 0.4 1 647 63 65 PHE N N 118.200 0.4 1 648 64 66 SER H H 8.262 0.03 1 649 64 66 SER HA H 5.619 0.03 1 650 64 66 SER HB2 H 3.530 0.03 2 651 64 66 SER HB3 H 3.817 0.03 2 652 64 66 SER C C 172.400 0.4 1 653 64 66 SER CA C 56.666 0.4 1 654 64 66 SER CB C 65.938 0.4 1 655 64 66 SER N N 114.800 0.4 1 656 65 67 CYS H H 9.311 0.03 1 657 65 67 CYS HA H 4.751 0.03 1 658 65 67 CYS HB2 H 1.530 0.03 2 659 65 67 CYS HB3 H 2.619 0.03 2 660 65 67 CYS C C 172.800 0.4 1 661 65 67 CYS CA C 55.508 0.4 1 662 65 67 CYS CB C 32.700 0.4 1 663 65 67 CYS N N 117.400 0.4 1 664 66 68 THR H H 9.149 0.03 1 665 66 68 THR HA H 4.968 0.03 1 666 66 68 THR HB H 3.849 0.03 1 667 66 68 THR HG2 H 1.267 0.03 1 668 66 68 THR C C 175.800 0.4 1 669 66 68 THR CA C 61.330 0.4 1 670 66 68 THR CB C 70.381 0.4 1 671 66 68 THR CG2 C 21.986 0.4 1 672 66 68 THR N N 118.600 0.4 1 673 67 69 LEU H H 9.142 0.03 1 674 67 69 LEU HA H 4.164 0.03 1 675 67 69 LEU HB2 H 1.652 0.03 2 676 67 69 LEU HB3 H 1.869 0.03 2 677 67 69 LEU HG H 1.653 0.03 1 678 67 69 LEU HD1 H 0.839 0.03 1 679 67 69 LEU HD2 H 0.700 0.03 1 680 67 69 LEU C C 178.100 0.4 1 681 67 69 LEU CA C 57.194 0.4 1 682 67 69 LEU CB C 40.500 0.4 1 683 67 69 LEU CG C 27.125 0.4 1 684 67 69 LEU CD1 C 25.830 0.4 1 685 67 69 LEU CD2 C 23.985 0.4 1 686 67 69 LEU N N 128.100 0.4 1 687 68 70 GLY H H 9.170 0.03 1 688 68 70 GLY HA2 H 3.770 0.03 2 689 68 70 GLY HA3 H 4.350 0.03 2 690 68 70 GLY C C 173.700 0.4 1 691 68 70 GLY CA C 45.500 0.4 1 692 68 70 GLY N N 110.100 0.4 1 693 69 71 GLU H H 7.904 0.03 1 694 69 71 GLU HA H 4.847 0.03 1 695 69 71 GLU HB2 H 2.013 0.03 2 696 69 71 GLU HB3 H 2.183 0.03 2 697 69 71 GLU HG2 H 2.270 0.03 1 698 69 71 GLU HG3 H 2.270 0.03 1 699 69 71 GLU C C 176.500 0.4 1 700 69 71 GLU CA C 54.948 0.4 1 701 69 71 GLU CB C 31.300 0.4 1 702 69 71 GLU N N 120.200 0.4 1 703 70 72 LYS H H 9.021 0.03 1 704 70 72 LYS HA H 5.025 0.03 1 705 70 72 LYS HB2 H 1.781 0.03 1 706 70 72 LYS HB3 H 1.781 0.03 1 707 70 72 LYS HG2 H 1.454 0.03 1 708 70 72 LYS HG3 H 1.454 0.03 1 709 70 72 LYS HD2 H 1.661 0.03 1 710 70 72 LYS HD3 H 1.661 0.03 1 711 70 72 LYS HE2 H 2.954 0.03 1 712 70 72 LYS HE3 H 2.954 0.03 1 713 70 72 LYS C C 175.700 0.4 1 714 70 72 LYS CA C 57.150 0.4 1 715 70 72 LYS CB C 32.900 0.4 1 716 70 72 LYS CG C 24.800 0.4 1 717 70 72 LYS CD C 29.404 0.4 1 718 70 72 LYS CE C 41.750 0.4 1 719 70 72 LYS N N 130.400 0.4 1 720 71 73 PHE H H 9.473 0.03 1 721 71 73 PHE HA H 5.095 0.03 1 722 71 73 PHE HB2 H 3.142 0.03 2 723 71 73 PHE HB3 H 3.322 0.03 2 724 71 73 PHE HD1 H 7.382 0.03 1 725 71 73 PHE HD2 H 7.382 0.03 1 726 71 73 PHE C C 171.800 0.4 1 727 71 73 PHE CA C 55.784 0.4 1 728 71 73 PHE CB C 41.886 0.4 1 729 71 73 PHE CD1 C 133.600 0.4 1 730 71 73 PHE CD2 C 133.600 0.4 1 731 71 73 PHE N N 122.900 0.4 1 732 72 74 GLU H H 8.559 0.03 1 733 72 74 GLU HA H 3.868 0.03 1 734 72 74 GLU HB2 H 1.718 0.03 2 735 72 74 GLU HB3 H 1.911 0.03 2 736 72 74 GLU HG2 H 2.921 0.03 1 737 72 74 GLU HG3 H 2.921 0.03 1 738 72 74 GLU C C 180.600 0.4 1 739 72 74 GLU CA C 60.27 0.4 1 740 72 74 GLU CB C 32.034 0.4 1 741 72 74 GLU N N 119.700 0.4 1 742 73 75 GLU H H 7.844 0.03 1 743 73 75 GLU HA H 3.969 0.03 1 744 73 75 GLU HB2 H 2.120 0.03 1 745 73 75 GLU HB3 H 2.120 0.03 1 746 73 75 GLU HG2 H 2.474 0.03 1 747 73 75 GLU HG3 H 2.474 0.03 1 748 73 75 GLU C C 178.000 0.4 1 749 73 75 GLU CA C 58.764 0.4 1 750 73 75 GLU CB C 28.800 0.4 1 751 73 75 GLU CG C 34.977 0.4 1 752 73 75 GLU N N 124.100 0.4 1 753 74 76 THR HA H 5.253 0.03 1 754 74 76 THR HB H 4.098 0.03 1 755 74 76 THR HG2 H 1.134 0.03 1 756 74 76 THR C C 176.200 0.4 1 757 74 76 THR CA C 61.735 0.4 1 758 74 76 THR CB C 68.978 0.4 1 759 74 76 THR CG2 C 20.730 0.4 1 760 75 77 THR H H 8.890 0.03 1 761 75 77 THR HA H 4.428 0.03 1 762 75 77 THR HB H 4.330 0.03 1 763 75 77 THR HG2 H 0.640 0.03 1 764 75 77 THR C C 177.300 0.4 1 765 75 77 THR CA C 61.472 0.4 1 766 75 77 THR CB C 70.422 0.4 1 767 75 77 THR CG2 C 22.316 0.4 1 768 75 77 THR N N 120.300 0.4 1 769 76 78 ALA H H 9.807 0.03 1 770 76 78 ALA HA H 3.542 0.03 1 771 76 78 ALA HB H 0.456 0.03 1 772 76 78 ALA C C 177.000 0.4 1 773 76 78 ALA CA C 54.891 0.4 1 774 76 78 ALA CB C 18.059 0.4 1 775 76 78 ALA N N 125.000 0.4 1 776 77 79 ASP H H 9.173 0.03 1 777 77 79 ASP HA H 4.202 0.03 1 778 77 79 ASP HB2 H 2.316 0.03 2 779 77 79 ASP HB3 H 2.755 0.03 2 780 77 79 ASP C C 174.800 0.4 1 781 77 79 ASP CA C 52.448 0.4 1 782 77 79 ASP CB C 39.489 0.4 1 783 77 79 ASP N N 107.500 0.4 1 784 78 80 GLY H H 7.614 0.03 1 785 78 80 GLY HA2 H 3.370 0.03 2 786 78 80 GLY HA3 H 4.040 0.03 2 787 78 80 GLY C C 175.500 0.4 1 788 78 80 GLY CA C 45.400 0.4 1 789 78 80 GLY N N 108.000 0.4 1 790 79 81 ARG H H 7.177 0.03 1 791 79 81 ARG HA H 3.984 0.03 1 792 79 81 ARG HB2 H 0.584 0.03 2 793 79 81 ARG HB3 H 1.470 0.03 2 794 79 81 ARG HD2 H 2.583 0.03 1 795 79 81 ARG HD3 H 2.583 0.03 1 796 79 81 ARG C C 175.400 0.4 1 797 79 81 ARG CA C 55.964 0.4 1 798 79 81 ARG CB C 30.900 0.4 1 799 79 81 ARG CD C 43.024 0.4 1 800 79 81 ARG N N 119.000 0.4 1 801 80 82 LYS H H 7.996 0.03 1 802 80 82 LYS HA H 5.370 0.03 1 803 80 82 LYS HB2 H 1.550 0.03 2 804 80 82 LYS HB3 H 1.689 0.03 2 805 80 82 LYS HG2 H 1.315 0.03 2 806 80 82 LYS HG3 H 1.393 0.03 2 807 80 82 LYS HD2 H 1.573 0.03 2 808 80 82 LYS HD3 H 1.678 0.03 2 809 80 82 LYS HE2 H 2.942 0.03 1 810 80 82 LYS HE3 H 2.942 0.03 1 811 80 82 LYS C C 176.900 0.4 1 812 80 82 LYS CA C 54.388 0.4 1 813 80 82 LYS CB C 32.211 0.4 1 814 80 82 LYS CG C 24.636 0.4 1 815 80 82 LYS CD C 29.122 0.4 1 816 80 82 LYS CE C 42.093 0.4 1 817 80 82 LYS N N 121.200 0.4 1 818 81 83 THR H H 9.120 0.03 1 819 81 83 THR HA H 4.872 0.03 1 820 81 83 THR HB H 4.016 0.03 1 821 81 83 THR HG2 H 0.376 0.03 1 822 81 83 THR C C 173.900 0.4 1 823 81 83 THR CA C 59.880 0.4 1 824 81 83 THR CB C 70.000 0.4 1 825 81 83 THR CG2 C 21.722 0.4 1 826 81 83 THR N N 115.300 0.4 1 827 82 84 GLN H H 9.017 0.03 1 828 82 84 GLN HA H 4.784 0.03 1 829 82 84 GLN HB2 H 1.944 0.03 2 830 82 84 GLN HB3 H 2.160 0.03 2 831 82 84 GLN HG2 H 2.406 0.03 1 832 82 84 GLN HG3 H 2.406 0.03 1 833 82 84 GLN HE21 H 7.720 0.03 1 834 82 84 GLN HE22 H 6.912 0.03 1 835 82 84 GLN C C 176.000 0.4 1 836 82 84 GLN CA C 54.778 0.4 1 837 82 84 GLN CB C 29.210 0.4 1 838 82 84 GLN CG C 33.871 0.4 1 839 82 84 GLN N N 119.900 0.4 1 840 82 84 GLN NE2 N 112.800 0.4 1 841 83 85 THR H H 9.250 0.03 1 842 83 85 THR HA H 5.721 0.03 1 843 83 85 THR HB H 2.289 0.03 1 844 83 85 THR HG2 H 0.878 0.03 1 845 83 85 THR C C 171.700 0.4 1 846 83 85 THR CA C 60.028 0.4 1 847 83 85 THR CB C 70.398 0.4 1 848 83 85 THR CG2 C 25.590 0.4 1 849 83 85 THR N N 127.000 0.4 1 850 84 86 VAL H H 8.373 0.03 1 851 84 86 VAL HA H 4.547 0.03 1 852 84 86 VAL HB H 1.990 0.03 1 853 84 86 VAL HG1 H 0.998 0.03 2 854 84 86 VAL HG2 H 0.926 0.03 2 855 84 86 VAL C C 174.400 0.4 1 856 84 86 VAL CA C 61.302 0.4 1 857 84 86 VAL CB C 35.879 0.4 1 858 84 86 VAL CG1 C 19.900 0.4 2 859 84 86 VAL CG2 C 21.299 0.4 2 860 84 86 VAL N N 121.200 0.4 1 861 85 87 CYS H H 9.800 0.03 1 862 85 87 CYS HA H 6.019 0.03 1 863 85 87 CYS HB2 H 2.530 0.03 2 864 85 87 CYS HB3 H 2.940 0.03 2 865 85 87 CYS C C 173.500 0.4 1 866 85 87 CYS CA C 56.533 0.4 1 867 85 87 CYS CB C 30.400 0.4 1 868 85 87 CYS N N 125.900 0.4 1 869 86 88 ASN H H 9.138 0.03 1 870 86 88 ASN HA H 5.054 0.03 1 871 86 88 ASN HB2 H 2.570 0.03 1 872 86 88 ASN HB3 H 2.570 0.03 1 873 86 88 ASN HD21 H 7.864 0.03 1 874 86 88 ASN HD22 H 6.993 0.03 1 875 86 88 ASN C C 172.700 0.4 1 876 86 88 ASN CA C 52.679 0.4 1 877 86 88 ASN CB C 43.688 0.4 1 878 86 88 ASN N N 120.500 0.4 1 879 86 88 ASN ND2 N 114.600 0.4 1 880 87 89 PHE H H 9.475 0.03 1 881 87 89 PHE HA H 5.594 0.03 1 882 87 89 PHE HB2 H 2.518 0.03 2 883 87 89 PHE HB3 H 3.311 0.03 2 884 87 89 PHE HD1 H 7.032 0.03 1 885 87 89 PHE HD2 H 7.032 0.03 1 886 87 89 PHE HE1 H 7.083 0.03 1 887 87 89 PHE HE2 H 7.083 0.03 1 888 87 89 PHE C C 174.200 0.4 1 889 87 89 PHE CA C 57.196 0.4 1 890 87 89 PHE CB C 40.313 0.4 1 891 87 89 PHE CD1 C 131.900 0.4 1 892 87 89 PHE CD2 C 131.900 0.4 1 893 87 89 PHE N N 125.300 0.4 1 894 88 90 THR H H 8.712 0.03 1 895 88 90 THR HA H 4.445 0.03 1 896 88 90 THR HB H 3.777 0.03 1 897 88 90 THR HG2 H 1.101 0.03 1 898 88 90 THR CA C 60.572 0.4 1 899 88 90 THR CB C 70.991 0.4 1 900 88 90 THR CG2 C 21.009 0.4 1 901 88 90 THR N N 123.900 0.4 1 902 89 91 ASP HA H 4.200 0.03 1 903 89 91 ASP HB2 H 2.440 0.03 2 904 89 91 ASP HB3 H 2.858 0.03 2 905 89 91 ASP C C 175.900 0.4 1 906 89 91 ASP CA C 55.123 0.4 1 907 89 91 ASP CB C 39.625 0.4 1 908 90 92 GLY H H 7.950 0.03 1 909 90 92 GLY HA2 H 3.340 0.03 2 910 90 92 GLY HA3 H 3.950 0.03 2 911 90 92 GLY C C 172.000 0.4 1 912 90 92 GLY CA C 46.200 0.4 1 913 90 92 GLY N N 101.800 0.4 1 914 91 93 ALA H H 7.170 0.03 1 915 91 93 ALA HA H 4.644 0.03 1 916 91 93 ALA HB H 1.094 0.03 1 917 91 93 ALA C C 174.200 0.4 1 918 91 93 ALA CA C 49.931 0.4 1 919 91 93 ALA CB C 22.417 0.4 1 920 91 93 ALA N N 121.900 0.4 1 921 92 94 LEU H H 8.843 0.03 1 922 92 94 LEU HA H 5.060 0.03 1 923 92 94 LEU HB2 H 1.462 0.03 2 924 92 94 LEU HB3 H 1.987 0.03 2 925 92 94 LEU HG H 1.592 0.03 1 926 92 94 LEU HD1 H 0.884 0.03 1 927 92 94 LEU HD2 H 0.904 0.03 1 928 92 94 LEU C C 176.100 0.4 1 929 92 94 LEU CA C 53.751 0.4 1 930 92 94 LEU CB C 44.200 0.4 1 931 92 94 LEU CG C 27.400 0.4 1 932 92 94 LEU CD1 C 23.773 0.4 1 933 92 94 LEU CD2 C 26.396 0.4 1 934 92 94 LEU N N 120.400 0.4 1 935 93 95 VAL H H 9.956 0.03 1 936 93 95 VAL HA H 4.436 0.03 1 937 93 95 VAL HB H 2.106 0.03 1 938 93 95 VAL HG1 H 0.899 0.03 2 939 93 95 VAL HG2 H 0.871 0.03 2 940 93 95 VAL C C 173.500 0.4 1 941 93 95 VAL CA C 63.142 0.4 1 942 93 95 VAL CB C 33.396 0.4 1 943 93 95 VAL CG1 C 21.177 0.4 2 944 93 95 VAL CG2 C 21.370 0.4 2 945 93 95 VAL N N 133.600 0.4 1 946 94 96 GLN H H 9.230 0.03 1 947 94 96 GLN HA H 5.260 0.03 1 948 94 96 GLN HB2 H 1.842 0.03 2 949 94 96 GLN HB3 H 2.527 0.03 2 950 94 96 GLN HE21 H 6.818 0.03 1 951 94 96 GLN HE22 H 6.381 0.03 1 952 94 96 GLN C C 173.200 0.4 1 953 94 96 GLN CA C 54.066 0.4 1 954 94 96 GLN CB C 29.800 0.4 1 955 94 96 GLN N N 131.300 0.4 1 956 94 96 GLN NE2 N 113.800 0.4 1 957 95 97 HIS H H 9.265 0.03 1 958 95 97 HIS HA H 5.375 0.03 1 959 95 97 HIS HB2 H 2.940 0.03 2 960 95 97 HIS HB3 H 3.263 0.03 2 961 95 97 HIS HD2 H 7.165 0.03 1 962 95 97 HIS C C 173.800 0.4 1 963 95 97 HIS CA C 55.656 0.4 1 964 95 97 HIS CB C 33.151 0.4 1 965 95 97 HIS N N 128.700 0.4 1 966 96 98 GLN H H 8.978 0.03 1 967 96 98 GLN HA H 4.917 0.03 1 968 96 98 GLN HB2 H 2.349 0.03 2 969 96 98 GLN HB3 H 2.908 0.03 2 970 96 98 GLN HE21 H 7.523 0.03 1 971 96 98 GLN HE22 H 6.798 0.03 1 972 96 98 GLN C C 175.700 0.4 1 973 96 98 GLN CA C 54.400 0.4 1 974 96 98 GLN CB C 32.500 0.4 1 975 96 98 GLN CG C 33.099 0.4 1 976 96 98 GLN N N 124.400 0.4 1 977 96 98 GLN NE2 N 111.800 0.4 1 978 97 99 GLU H H 8.836 0.03 1 979 97 99 GLU HA H 5.394 0.03 1 980 97 99 GLU HB2 H 2.053 0.03 1 981 97 99 GLU HB3 H 2.053 0.03 1 982 97 99 GLU HG2 H 2.205 0.03 1 983 97 99 GLU HG3 H 2.205 0.03 1 984 97 99 GLU C C 176.100 0.4 1 985 97 99 GLU CA C 55.276 0.4 1 986 97 99 GLU CB C 33.700 0.4 1 987 97 99 GLU CG C 36.700 0.4 1 988 97 99 GLU N N 119.000 0.4 1 989 98 100 TRP H H 8.284 0.03 1 990 98 100 TRP HA H 4.852 0.03 1 991 98 100 TRP HB2 H 3.103 0.03 2 992 98 100 TRP HB3 H 3.490 0.03 2 993 98 100 TRP HD1 H 7.158 0.03 1 994 98 100 TRP C C 172.400 0.4 1 995 98 100 TRP CA C 57.806 0.4 1 996 98 100 TRP CB C 31.711 0.4 1 997 98 100 TRP CD1 C 128.500 0.4 1 998 98 100 TRP N N 126.800 0.4 1 999 99 101 ASP H H 9.181 0.03 1 1000 99 101 ASP HA H 4.249 0.03 1 1001 99 101 ASP HB2 H 2.441 0.03 2 1002 99 101 ASP HB3 H 2.782 0.03 2 1003 99 101 ASP C C 175.200 0.4 1 1004 99 101 ASP CA C 55.274 0.4 1 1005 99 101 ASP CB C 41.242 0.4 1 1006 99 101 ASP N N 122.000 0.4 1 1007 100 102 GLY H H 8.494 0.03 1 1008 100 102 GLY HA2 H 3.560 0.03 2 1009 100 102 GLY HA3 H 3.940 0.03 2 1010 100 102 GLY C C 173.900 0.4 1 1011 100 102 GLY CA C 45.900 0.4 1 1012 100 102 GLY N N 104.400 0.4 1 1013 101 103 LYS H H 8.328 0.03 1 1014 101 103 LYS HA H 4.233 0.03 1 1015 101 103 LYS HB2 H 0.143 0.03 2 1016 101 103 LYS HB3 H 0.858 0.03 2 1017 101 103 LYS HG2 H 1.095 0.03 1 1018 101 103 LYS HG3 H 1.095 0.03 1 1019 101 103 LYS HD2 H 1.245 0.03 1 1020 101 103 LYS HD3 H 1.245 0.03 1 1021 101 103 LYS HE2 H 2.821 0.03 2 1022 101 103 LYS HE3 H 2.874 0.03 2 1023 101 103 LYS C C 175.000 0.4 1 1024 101 103 LYS CA C 54.483 0.4 1 1025 101 103 LYS CB C 33.800 0.4 1 1026 101 103 LYS CG C 24.632 0.4 1 1027 101 103 LYS CD C 29.070 0.4 1 1028 101 103 LYS N N 122.800 0.4 1 1029 102 104 GLU H H 7.989 0.03 1 1030 102 104 GLU HA H 5.594 0.03 1 1031 102 104 GLU HB2 H 1.901 0.03 2 1032 102 104 GLU HB3 H 2.076 0.03 2 1033 102 104 GLU HG2 H 2.093 0.03 2 1034 102 104 GLU HG3 H 2.223 0.03 2 1035 102 104 GLU C C 175.100 0.4 1 1036 102 104 GLU CA C 54.644 0.4 1 1037 102 104 GLU CB C 33.827 0.4 1 1038 102 104 GLU CG C 35.465 0.4 1 1039 102 104 GLU N N 115.400 0.4 1 1040 103 105 SER H H 8.799 0.03 1 1041 103 105 SER HA H 5.260 0.03 1 1042 103 105 SER HB2 H 3.955 0.03 2 1043 103 105 SER HB3 H 4.479 0.03 2 1044 103 105 SER C C 172.800 0.4 1 1045 103 105 SER CA C 56.853 0.4 1 1046 103 105 SER CB C 66.188 0.4 1 1047 103 105 SER N N 112.700 0.4 1 1048 104 106 THR H H 8.028 0.03 1 1049 104 106 THR HA H 5.499 0.03 1 1050 104 106 THR HB H 3.941 0.03 1 1051 104 106 THR HG2 H 1.215 0.03 1 1052 104 106 THR C C 173.200 0.4 1 1053 104 106 THR CA C 62.058 0.4 1 1054 104 106 THR CB C 71.047 0.4 1 1055 104 106 THR CG2 C 22.567 0.4 1 1056 104 106 THR N N 120.600 0.4 1 1057 105 107 ILE H H 9.680 0.03 1 1058 105 107 ILE HA H 5.181 0.03 1 1059 105 107 ILE HG12 H 1.374 0.03 2 1060 105 107 ILE HG13 H 1.582 0.03 2 1061 105 107 ILE HG2 H 0.949 0.03 1 1062 105 107 ILE HD1 H 0.897 0.03 1 1063 105 107 ILE C C 176.600 0.4 1 1064 105 107 ILE CA C 60.640 0.4 1 1065 105 107 ILE CB C 41.836 0.4 1 1066 105 107 ILE CG2 C 18.832 0.4 1 1067 105 107 ILE CD1 C 15.417 0.4 1 1068 105 107 ILE N N 129.100 0.4 1 1069 106 108 THR H H 9.979 0.03 1 1070 106 108 THR HA H 5.239 0.03 1 1071 106 108 THR HB H 4.037 0.03 1 1072 106 108 THR HG2 H 1.133 0.03 1 1073 106 108 THR C C 173.200 0.4 1 1074 106 108 THR CA C 61.876 0.4 1 1075 106 108 THR CB C 70.192 0.4 1 1076 106 108 THR CG2 C 21.898 0.4 1 1077 106 108 THR N N 128.000 0.4 1 1078 107 109 ARG H H 9.191 0.03 1 1079 107 109 ARG HA H 5.451 0.03 1 1080 107 109 ARG HB2 H 1.296 0.03 2 1081 107 109 ARG HB3 H 1.599 0.03 2 1082 107 109 ARG HD2 H 2.638 0.03 2 1083 107 109 ARG HD3 H 2.783 0.03 2 1084 107 109 ARG C C 173.400 0.4 1 1085 107 109 ARG CA C 54.624 0.4 1 1086 107 109 ARG CB C 32.800 0.4 1 1087 107 109 ARG CD C 43.371 0.4 1 1088 107 109 ARG N N 125.000 0.4 1 1089 108 110 LYS H H 8.720 0.03 1 1090 108 110 LYS HA H 4.878 0.03 1 1091 108 110 LYS HB2 H 1.726 0.03 1 1092 108 110 LYS HB3 H 1.726 0.03 1 1093 108 110 LYS HG2 H 1.147 0.03 2 1094 108 110 LYS HG3 H 1.416 0.03 2 1095 108 110 LYS HD2 H 1.519 0.03 2 1096 108 110 LYS HD3 H 1.565 0.03 2 1097 108 110 LYS HE2 H 2.756 0.03 1 1098 108 110 LYS HE3 H 2.756 0.03 1 1099 108 110 LYS C C 173.200 0.4 1 1100 108 110 LYS CA C 54.280 0.4 1 1101 108 110 LYS CB C 36.400 0.4 1 1102 108 110 LYS CG C 23.937 0.4 1 1103 108 110 LYS CD C 29.681 0.4 1 1104 108 110 LYS CE C 42.039 0.4 1 1105 108 110 LYS N N 121.000 0.4 1 1106 109 111 LEU H H 8.621 0.03 1 1107 109 111 LEU HA H 5.182 0.03 1 1108 109 111 LEU HB2 H 1.494 0.03 1 1109 109 111 LEU HB3 H 1.494 0.03 1 1110 109 111 LEU HG H 1.458 0.03 1 1111 109 111 LEU HD1 H 0.886 0.03 1 1112 109 111 LEU HD2 H 0.743 0.03 1 1113 109 111 LEU C C 177.800 0.4 1 1114 109 111 LEU CA C 53.606 0.4 1 1115 109 111 LEU CB C 43.100 0.4 1 1116 109 111 LEU CG C 27.274 0.4 1 1117 109 111 LEU CD1 C 25.399 0.4 1 1118 109 111 LEU CD2 C 25.225 0.4 1 1119 109 111 LEU N N 122.100 0.4 1 1120 110 112 LYS H H 9.315 0.03 1 1121 110 112 LYS HA H 4.519 0.03 1 1122 110 112 LYS HB2 H 1.540 0.03 2 1123 110 112 LYS HB3 H 1.721 0.03 2 1124 110 112 LYS HG2 H 1.264 0.03 2 1125 110 112 LYS HG3 H 1.346 0.03 2 1126 110 112 LYS HD2 H 1.612 0.03 2 1127 110 112 LYS HD3 H 1.680 0.03 2 1128 110 112 LYS HE2 H 2.962 0.03 1 1129 110 112 LYS HE3 H 2.962 0.03 1 1130 110 112 LYS CA C 56.040 0.4 1 1131 110 112 LYS CB C 35.167 0.4 1 1132 110 112 LYS CG C 24.802 0.4 1 1133 110 112 LYS CD C 29.259 0.4 1 1134 110 112 LYS N N 125.700 0.4 1 1135 111 113 ASP HA H 4.362 0.03 1 1136 111 113 ASP HB2 H 2.691 0.03 2 1137 111 113 ASP HB3 H 2.989 0.03 2 1138 111 113 ASP C C 175.800 0.4 1 1139 111 113 ASP CA C 55.600 0.4 1 1140 111 113 ASP CB C 39.818 0.4 1 1141 112 114 GLY H H 8.640 0.03 1 1142 112 114 GLY HA2 H 3.720 0.03 2 1143 112 114 GLY HA3 H 4.320 0.03 2 1144 112 114 GLY C C 173.900 0.4 1 1145 112 114 GLY CA C 45.600 0.4 1 1146 112 114 GLY N N 103.000 0.4 1 1147 113 115 LYS H H 8.004 0.03 1 1148 113 115 LYS HA H 4.998 0.03 1 1149 113 115 LYS HB2 H 1.828 0.03 2 1150 113 115 LYS HB3 H 1.995 0.03 2 1151 113 115 LYS HG2 H 1.571 0.03 1 1152 113 115 LYS HG3 H 1.571 0.03 1 1153 113 115 LYS HD2 H 1.622 0.03 2 1154 113 115 LYS HD3 H 1.725 0.03 2 1155 113 115 LYS HE2 H 3.058 0.03 2 1156 113 115 LYS HE3 H 3.111 0.03 2 1157 113 115 LYS C C 173.600 0.4 1 1158 113 115 LYS CA C 54.982 0.4 1 1159 113 115 LYS CB C 34.100 0.4 1 1160 113 115 LYS CG C 25.837 0.4 1 1161 113 115 LYS CD C 29.035 0.4 1 1162 113 115 LYS CE C 42.541 0.4 1 1163 113 115 LYS N N 121.500 0.4 1 1164 114 116 LEU H H 8.329 0.03 1 1165 114 116 LEU HA H 4.260 0.03 1 1166 114 116 LEU HB2 H -0.827 0.03 2 1167 114 116 LEU HB3 H 1.111 0.03 2 1168 114 116 LEU HG H 0.770 0.03 1 1169 114 116 LEU HD1 H 0.029 0.03 1 1170 114 116 LEU HD2 H -0.474 0.03 1 1171 114 116 LEU C C 174.300 0.4 1 1172 114 116 LEU CA C 54.288 0.4 1 1173 114 116 LEU CB C 42.200 0.4 1 1174 114 116 LEU CG C 26.208 0.4 1 1175 114 116 LEU CD1 C 23.890 0.4 1 1176 114 116 LEU CD2 C 24.724 0.4 1 1177 114 116 LEU N N 123.900 0.4 1 1178 115 117 VAL H H 9.199 0.03 1 1179 115 117 VAL HA H 4.495 0.03 1 1180 115 117 VAL HB H 1.916 0.03 1 1181 115 117 VAL HG1 H 0.928 0.03 2 1182 115 117 VAL HG2 H 0.826 0.03 2 1183 115 117 VAL C C 175.300 0.4 1 1184 115 117 VAL CA C 62.075 0.4 1 1185 115 117 VAL CB C 32.539 0.4 1 1186 115 117 VAL CG1 C 21.826 0.4 2 1187 115 117 VAL CG2 C 21.216 0.4 2 1188 115 117 VAL N N 129.100 0.4 1 1189 116 118 VAL H H 9.608 0.03 1 1190 116 118 VAL HA H 4.963 0.03 1 1191 116 118 VAL HB H 2.269 0.03 1 1192 116 118 VAL HG1 H 0.830 0.03 2 1193 116 118 VAL HG2 H 0.830 0.03 2 1194 116 118 VAL C C 175.100 0.4 1 1195 116 118 VAL CA C 60.824 0.4 1 1196 116 118 VAL CB C 32.800 0.4 1 1197 116 118 VAL CG1 C 21.067 0.4 1 1198 116 118 VAL CG2 C 21.067 0.4 1 1199 116 118 VAL N N 130.300 0.4 1 1200 117 119 GLU H H 9.330 0.03 1 1201 117 119 GLU HA H 5.514 0.03 1 1202 117 119 GLU HB2 H 1.900 0.03 1 1203 117 119 GLU HB3 H 1.900 0.03 1 1204 117 119 GLU HG2 H 2.030 0.03 2 1205 117 119 GLU HG3 H 2.148 0.03 2 1206 117 119 GLU C C 176.100 0.4 1 1207 117 119 GLU CA C 54.163 0.4 1 1208 117 119 GLU CB C 32.700 0.4 1 1209 117 119 GLU CG C 37.077 0.4 1 1210 117 119 GLU N N 127.400 0.4 1 1211 118 120 CYS H H 9.090 0.03 1 1212 118 120 CYS HA H 5.183 0.03 1 1213 118 120 CYS HB2 H 1.874 0.03 1 1214 118 120 CYS HB3 H 1.874 0.03 1 1215 118 120 CYS C C 173.500 0.4 1 1216 118 120 CYS CA C 55.440 0.4 1 1217 118 120 CYS CB C 28.300 0.4 1 1218 118 120 CYS N N 124.500 0.4 1 1219 119 121 VAL H H 8.901 0.03 1 1220 119 121 VAL HA H 5.422 0.03 1 1221 119 121 VAL HB H 2.071 0.03 1 1222 119 121 VAL HG1 H 0.977 0.03 2 1223 119 121 VAL HG2 H 0.981 0.03 2 1224 119 121 VAL C C 177.500 0.4 1 1225 119 121 VAL CA C 60.329 0.4 1 1226 119 121 VAL CB C 35.392 0.4 1 1227 119 121 VAL CG1 C 21.503 0.4 2 1228 119 121 VAL CG2 C 20.713 0.4 2 1229 119 121 VAL N N 121.300 0.4 1 1230 120 122 MET H H 9.144 0.03 1 1231 120 122 MET HA H 4.988 0.03 1 1232 120 122 MET HB2 H 1.893 0.03 2 1233 120 122 MET HB3 H 2.123 0.03 2 1234 120 122 MET HG2 H 2.432 0.03 2 1235 120 122 MET HG3 H 2.960 0.03 2 1236 120 122 MET C C 174.200 0.4 1 1237 120 122 MET CA C 56.532 0.4 1 1238 120 122 MET CB C 34.900 0.4 1 1239 120 122 MET CG C 32.743 0.4 1 1240 120 122 MET N N 129.900 0.4 1 1241 121 123 ASN H H 10.018 0.03 1 1242 121 123 ASN HA H 4.333 0.03 1 1243 121 123 ASN HB2 H 2.960 0.03 2 1244 121 123 ASN HB3 H 3.244 0.03 2 1245 121 123 ASN HD21 H 8.936 0.03 1 1246 121 123 ASN HD22 H 6.960 0.03 1 1247 121 123 ASN CA C 55.092 0.4 1 1248 121 123 ASN CB C 36.330 0.4 1 1249 121 123 ASN N N 127.400 0.4 1 1250 121 123 ASN ND2 N 115.400 0.4 1 1251 122 124 ASN HA H 4.680 0.03 1 1252 122 124 ASN HB2 H 2.882 0.03 2 1253 122 124 ASN HB3 H 3.018 0.03 2 1254 122 124 ASN HD21 H 7.612 0.03 1 1255 122 124 ASN HD22 H 6.938 0.03 1 1256 122 124 ASN C C 174.300 0.4 1 1257 122 124 ASN CA C 54.070 0.4 1 1258 122 124 ASN CB C 38.160 0.4 1 1259 122 124 ASN ND2 N 113.100 0.4 1 1260 123 125 VAL H H 8.571 0.03 1 1261 123 125 VAL HA H 4.231 0.03 1 1262 123 125 VAL HB H 2.420 0.03 1 1263 123 125 VAL HG1 H 1.017 0.03 2 1264 123 125 VAL HG2 H 0.940 0.03 2 1265 123 125 VAL C C 174.700 0.4 1 1266 123 125 VAL CA C 63.079 0.4 1 1267 123 125 VAL CB C 33.048 0.4 1 1268 123 125 VAL CG1 C 21.364 0.4 2 1269 123 125 VAL CG2 C 21.179 0.4 2 1270 123 125 VAL N N 124.000 0.4 1 1271 124 126 THR H H 8.350 0.03 1 1272 124 126 THR HA H 5.341 0.03 1 1273 124 126 THR HB H 3.957 0.03 1 1274 124 126 THR HG2 H 1.046 0.03 1 1275 124 126 THR C C 173.700 0.4 1 1276 124 126 THR CA C 60.763 0.4 1 1277 124 126 THR CB C 71.000 0.4 1 1278 124 126 THR CG2 C 21.202 0.4 1 1279 124 126 THR N N 120.600 0.4 1 1280 125 127 CYS H H 9.019 0.03 1 1281 125 127 CYS HA H 5.288 0.03 1 1282 125 127 CYS HB2 H 2.284 0.03 2 1283 125 127 CYS HB3 H 3.232 0.03 2 1284 125 127 CYS C C 173.100 0.4 1 1285 125 127 CYS CA C 55.295 0.4 1 1286 125 127 CYS CB C 29.700 0.4 1 1287 125 127 CYS N N 125.000 0.4 1 1288 126 128 THR H H 8.667 0.03 1 1289 126 128 THR HA H 5.314 0.03 1 1290 126 128 THR HB H 3.778 0.03 1 1291 126 128 THR HG2 H 1.104 0.03 1 1292 126 128 THR C C 173.800 0.4 1 1293 126 128 THR CA C 61.985 0.4 1 1294 126 128 THR CB C 70.976 0.4 1 1295 126 128 THR CG2 C 20.816 0.4 1 1296 126 128 THR N N 122.100 0.4 1 1297 127 129 ARG H H 9.893 0.03 1 1298 127 129 ARG HA H 4.912 0.03 1 1299 127 129 ARG HB2 H 1.523 0.03 2 1300 127 129 ARG HB3 H 1.717 0.03 2 1301 127 129 ARG C C 173.200 0.4 1 1302 127 129 ARG CA C 54.381 0.4 1 1303 127 129 ARG CB C 34.000 0.4 1 1304 127 129 ARG N N 130.500 0.4 1 1305 128 130 ILE H H 8.692 0.03 1 1306 128 130 ILE HA H 5.112 0.03 1 1307 128 130 ILE HG12 H 1.172 0.03 1 1308 128 130 ILE HG13 H 1.172 0.03 1 1309 128 130 ILE HG2 H 0.880 0.03 1 1310 128 130 ILE HD1 H 0.842 0.03 1 1311 128 130 ILE C C 174.700 0.4 1 1312 128 130 ILE CA C 59.717 0.4 1 1313 128 130 ILE CB C 39.915 0.4 1 1314 128 130 ILE CG1 C 27.624 0.4 1 1315 128 130 ILE CG2 C 18.185 0.4 1 1316 128 130 ILE CD1 C 12.819 0.4 1 1317 128 130 ILE N N 122.300 0.4 1 1318 129 131 TYR H H 9.873 0.03 1 1319 129 131 TYR HA H 5.482 0.03 1 1320 129 131 TYR HB2 H 3.128 0.03 1 1321 129 131 TYR HB3 H 3.128 0.03 1 1322 129 131 TYR HD1 H 6.901 0.03 1 1323 129 131 TYR HD2 H 6.901 0.03 1 1324 129 131 TYR HE1 H 6.516 0.03 1 1325 129 131 TYR HE2 H 6.516 0.03 1 1326 129 131 TYR C C 175.000 0.4 1 1327 129 131 TYR CA C 56.222 0.4 1 1328 129 131 TYR CB C 42.940 0.4 1 1329 129 131 TYR CD1 C 133.100 0.4 1 1330 129 131 TYR CD2 C 133.100 0.4 1 1331 129 131 TYR N N 127.200 0.4 1 1332 130 132 GLU H H 9.400 0.03 1 1333 130 132 GLU HA H 5.381 0.03 1 1334 130 132 GLU HB2 H 2.064 0.03 1 1335 130 132 GLU HB3 H 2.064 0.03 1 1336 130 132 GLU HG2 H 2.310 0.03 2 1337 130 132 GLU HG3 H 2.438 0.03 2 1338 130 132 GLU C C 176.100 0.4 1 1339 130 132 GLU CA C 53.710 0.4 1 1340 130 132 GLU CB C 33.194 0.4 1 1341 130 132 GLU CG C 36.538 0.4 1 1342 130 132 GLU N N 120.100 0.4 1 1343 131 133 LYS H H 9.504 0.03 1 1344 131 133 LYS HA H 3.691 0.03 1 1345 131 133 LYS HB2 H 1.220 0.03 2 1346 131 133 LYS HB3 H 1.523 0.03 2 1347 131 133 LYS HG2 H 0.176 0.03 2 1348 131 133 LYS HG3 H 0.877 0.03 2 1349 131 133 LYS HD2 H 1.031 0.03 2 1350 131 133 LYS HD3 H 1.110 0.03 2 1351 131 133 LYS HE2 H 2.529 0.03 2 1352 131 133 LYS HE3 H 2.543 0.03 2 1353 131 133 LYS C C 176.900 0.4 1 1354 131 133 LYS CA C 57.537 0.4 1 1355 131 133 LYS CB C 32.700 0.4 1 1356 131 133 LYS CG C 24.657 0.4 1 1357 131 133 LYS CD C 28.292 0.4 1 1358 131 133 LYS CE C 42.137 0.4 1 1359 131 133 LYS N N 127.400 0.4 1 1360 132 134 VAL H H 8.776 0.03 1 1361 132 134 VAL HA H 4.058 0.03 1 1362 132 134 VAL HB H 1.727 0.03 1 1363 132 134 VAL HG1 H 0.866 0.03 2 1364 132 134 VAL HG2 H 0.826 0.03 2 1365 132 134 VAL C C 175.100 0.4 1 1366 132 134 VAL CA C 62.364 0.4 1 1367 132 134 VAL CB C 32.644 0.4 1 1368 132 134 VAL CG1 C 21.245 0.4 2 1369 132 134 VAL CG2 C 21.606 0.4 2 1370 132 134 VAL N N 127.500 0.4 1 1371 133 135 GLU H H 7.965 0.03 1 1372 133 135 GLU HA H 4.093 0.03 1 1373 133 135 GLU HB2 H 1.826 0.03 2 1374 133 135 GLU HB3 H 1.998 0.03 2 1375 133 135 GLU HG2 H 2.098 0.03 1 1376 133 135 GLU HG3 H 2.098 0.03 1 1377 133 135 GLU CA C 57.780 0.4 1 1378 133 135 GLU CB C 31.405 0.4 1 1379 133 135 GLU CG C 36.474 0.4 1 1380 133 135 GLU N N 129.300 0.4 1 stop_ save_