data_18319 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N full assignment of transmembrane domain TM12 from human Y4 receptor ; _BMRB_accession_number 18319 _BMRB_flat_file_name bmr18319.str _Entry_type original _Submission_date 2012-03-09 _Accession_date 2012-03-09 _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 Shao Xuan . . 2 Zou Chao . . 3 Naider Fred . . 4 Zerbe Oliver . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 669 "13C chemical shifts" 479 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-14 original author . stop_ _Original_release_date 2012-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Comparison of fragments comprising the first two helices of the human y4 and the yeast ste2p g-protein-coupled receptors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22947943 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shao Xuan . . 2 Zou Chao . . 3 Naider Fred . . 4 Zerbe Oliver . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 103 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 817 _Page_last 826 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Y4_TM1-TM2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Y4_TM1-TM2 $Y4_TM1-TM2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Y4_TM1-TM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Y4_TM1-TM2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MNTSHLLALLLPKSPQGENR SKPLGTPYNFSEHCQDSVDV MVFIVTSYSIETVVGVLGNL CLMCVTVRQKEKANVTNLLI ANLAFSDFLMCLLCQPLTAV YTIMDYWIFGETLCKHHHHH H ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASN 3 3 THR 4 4 SER 5 5 HIS 6 6 LEU 7 7 LEU 8 8 ALA 9 9 LEU 10 10 LEU 11 11 LEU 12 12 PRO 13 13 LYS 14 14 SER 15 15 PRO 16 16 GLN 17 17 GLY 18 18 GLU 19 19 ASN 20 20 ARG 21 21 SER 22 22 LYS 23 23 PRO 24 24 LEU 25 25 GLY 26 26 THR 27 27 PRO 28 28 TYR 29 29 ASN 30 30 PHE 31 31 SER 32 32 GLU 33 33 HIS 34 34 CYS 35 35 GLN 36 36 ASP 37 37 SER 38 38 VAL 39 39 ASP 40 40 VAL 41 41 MET 42 42 VAL 43 43 PHE 44 44 ILE 45 45 VAL 46 46 THR 47 47 SER 48 48 TYR 49 49 SER 50 50 ILE 51 51 GLU 52 52 THR 53 53 VAL 54 54 VAL 55 55 GLY 56 56 VAL 57 57 LEU 58 58 GLY 59 59 ASN 60 60 LEU 61 61 CYS 62 62 LEU 63 63 MET 64 64 CYS 65 65 VAL 66 66 THR 67 67 VAL 68 68 ARG 69 69 GLN 70 70 LYS 71 71 GLU 72 72 LYS 73 73 ALA 74 74 ASN 75 75 VAL 76 76 THR 77 77 ASN 78 78 LEU 79 79 LEU 80 80 ILE 81 81 ALA 82 82 ASN 83 83 LEU 84 84 ALA 85 85 PHE 86 86 SER 87 87 ASP 88 88 PHE 89 89 LEU 90 90 MET 91 91 CYS 92 92 LEU 93 93 LEU 94 94 CYS 95 95 GLN 96 96 PRO 97 97 LEU 98 98 THR 99 99 ALA 100 100 VAL 101 101 TYR 102 102 THR 103 103 ILE 104 104 MET 105 105 ASP 106 106 TYR 107 107 TRP 108 108 ILE 109 109 PHE 110 110 GLY 111 111 GLU 112 112 THR 113 113 LEU 114 114 CYS 115 115 LYS 116 116 HIS 117 117 HIS 118 118 HIS 119 119 HIS 120 120 HIS 121 121 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 15921 N-TM1-TM2 100.00 121 100.00 100.00 1.57e-83 DBJ BAG74162 "pancreatic polypeptide receptor 1 [synthetic construct]" 95.04 375 100.00 100.00 7.19e-75 EMBL CAA91433 "pancreatic polypeptide receptor PP1 [Homo sapiens]" 95.04 375 100.00 100.00 7.19e-75 EMBL CAG46748 "PPYR1 [Homo sapiens]" 95.04 375 100.00 100.00 7.83e-75 EMBL CAI13318 "pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 100.00 100.00 7.19e-75 GB AAB07759 "pancreatic polypeptide receptor [Homo sapiens]" 95.04 375 99.13 100.00 2.11e-74 GB AAC50280 "neuropeptide Y4 receptor protein [Homo sapiens]" 95.04 375 100.00 100.00 7.19e-75 GB AAH96238 "Pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 99.13 100.00 2.11e-74 GB AAH99637 "Pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 100.00 100.00 6.38e-75 GB AAP23199 "pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 100.00 100.00 7.19e-75 REF NP_001265723 "neuropeptide Y receptor type 4 [Homo sapiens]" 95.04 375 100.00 100.00 7.83e-75 REF NP_001265724 "neuropeptide Y receptor type 4-like [Homo sapiens]" 95.04 375 100.00 100.00 7.19e-75 REF NP_005963 "neuropeptide Y receptor type 4 [Homo sapiens]" 95.04 375 100.00 100.00 7.83e-75 REF XP_003804406 "PREDICTED: neuropeptide Y receptor type 4 [Pan paniscus]" 95.04 375 99.13 100.00 2.11e-74 REF XP_003804407 "PREDICTED: neuropeptide Y receptor type 4 [Pan paniscus]" 95.04 375 99.13 100.00 2.11e-74 SP P50391 "RecName: Full=Neuropeptide Y receptor type 4; Short=NPY4-R; AltName: Full=Pancreatic polypeptide receptor 1; Short=PP1" 95.04 375 100.00 100.00 7.19e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Y4_TM1-TM2 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Y4_TM1-TM2 'recombinant technology' . Escherichia coli . pLC01 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 $Y4_TM1-TM2 0.5 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Y4_TM1-TM2 0.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Y4_TM1-TM2 0.5 mM '[U-13C; U-15N; U-2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 40 . mM pH 6.0 . pH pressure 1 . atm temperature 320 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Y4_TM1-TM2 _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 2 2 ASN HA H 4.868 0.04 1 2 2 2 ASN HB2 H 2.848 0.04 2 3 2 2 ASN HB3 H 2.777 0.04 2 4 2 2 ASN HD21 H 6.801 0.04 2 5 2 2 ASN HD22 H 7.571 0.04 2 6 2 2 ASN CA C 52.684 0.03 1 7 2 2 ASN CB C 38.693 0.03 1 8 2 2 ASN ND2 N 112.670 0.45 1 9 3 3 THR H H 8.491 0.04 1 10 3 3 THR HA H 3.852 0.04 1 11 3 3 THR HB H 4.125 0.04 1 12 3 3 THR HG2 H 1.132 0.04 1 13 3 3 THR C C 175.956 0.03 1 14 3 3 THR CA C 65.067 0.03 1 15 3 3 THR CB C 68.512 0.03 1 16 3 3 THR CG2 C 22.598 0.03 1 17 3 3 THR N N 116.694 0.45 1 18 4 4 SER H H 8.295 0.04 1 19 4 4 SER HA H 4.051 0.04 1 20 4 4 SER HB2 H 3.850 0.04 1 21 4 4 SER HB3 H 3.850 0.04 1 22 4 4 SER CA C 61.581 0.03 1 23 4 4 SER CB C 62.551 0.03 1 24 4 4 SER N N 117.139 0.45 1 25 5 5 HIS HA H 4.412 0.04 1 26 5 5 HIS HB2 H 3.172 0.04 1 27 5 5 HIS HB3 H 3.172 0.04 1 28 5 5 HIS CA C 57.394 0.03 1 29 5 5 HIS CB C 28.704 0.03 1 30 6 6 LEU H H 7.549 0.04 1 31 6 6 LEU HA H 3.949 0.04 1 32 6 6 LEU HB2 H 1.709 0.04 2 33 6 6 LEU HB3 H 1.517 0.04 2 34 6 6 LEU HG H 1.607 0.04 1 35 6 6 LEU HD1 H 0.784 0.04 2 36 6 6 LEU HD2 H 0.771 0.04 2 37 6 6 LEU C C 178.007 0.03 1 38 6 6 LEU CA C 57.703 0.03 1 39 6 6 LEU CB C 41.934 0.03 1 40 6 6 LEU CG C 26.959 0.03 1 41 6 6 LEU CD1 C 25.305 0.03 1 42 6 6 LEU CD2 C 23.920 0.03 1 43 6 6 LEU N N 118.694 0.45 1 44 7 7 LEU H H 7.821 0.04 1 45 7 7 LEU HA H 3.860 0.04 1 46 7 7 LEU HB2 H 1.676 0.04 2 47 7 7 LEU HB3 H 1.502 0.04 2 48 7 7 LEU HG H 1.701 0.04 1 49 7 7 LEU HD1 H 0.823 0.04 2 50 7 7 LEU HD2 H 0.765 0.04 2 51 7 7 LEU C C 178.092 0.03 1 52 7 7 LEU CA C 57.689 0.03 1 53 7 7 LEU CB C 41.340 0.03 1 54 7 7 LEU CG C 27.123 0.03 1 55 7 7 LEU CD1 C 25.053 0.03 1 56 7 7 LEU CD2 C 23.710 0.03 1 57 7 7 LEU N N 116.449 0.45 1 58 8 8 ALA H H 7.437 0.04 1 59 8 8 ALA HA H 3.962 0.04 1 60 8 8 ALA HB H 1.380 0.04 1 61 8 8 ALA C C 179.231 0.03 1 62 8 8 ALA CA C 54.145 0.03 1 63 8 8 ALA CB C 18.206 0.03 1 64 8 8 ALA N N 118.519 0.45 1 65 9 9 LEU H H 7.328 0.04 1 66 9 9 LEU HA H 4.030 0.04 1 67 9 9 LEU HB2 H 1.800 0.04 2 68 9 9 LEU HB3 H 1.438 0.04 2 69 9 9 LEU HG H 1.669 0.04 1 70 9 9 LEU HD1 H 0.786 0.04 2 71 9 9 LEU HD2 H 0.747 0.04 2 72 9 9 LEU C C 177.463 0.03 1 73 9 9 LEU CA C 56.545 0.03 1 74 9 9 LEU CB C 42.383 0.03 1 75 9 9 LEU CG C 26.660 0.03 1 76 9 9 LEU CD1 C 25.340 0.03 1 77 9 9 LEU CD2 C 23.231 0.03 1 78 9 9 LEU N N 116.242 0.45 1 79 10 10 LEU H H 7.356 0.04 1 80 10 10 LEU HA H 4.143 0.04 1 81 10 10 LEU HB2 H 1.648 0.04 2 82 10 10 LEU HB3 H 1.495 0.04 2 83 10 10 LEU HG H 1.724 0.04 1 84 10 10 LEU HD1 H 0.779 0.04 2 85 10 10 LEU HD2 H 0.736 0.04 2 86 10 10 LEU C C 175.882 0.03 1 87 10 10 LEU CA C 55.678 0.03 1 88 10 10 LEU CB C 43.514 0.03 1 89 10 10 LEU CG C 26.807 0.03 1 90 10 10 LEU CD1 C 25.383 0.03 1 91 10 10 LEU CD2 C 23.340 0.03 1 92 10 10 LEU N N 115.870 0.45 1 93 11 11 LEU H H 7.345 0.04 1 94 11 11 LEU HA H 4.457 0.04 1 95 11 11 LEU HB2 H 1.426 0.04 2 96 11 11 LEU HB3 H 1.584 0.04 2 97 11 11 LEU HG H 1.651 0.04 1 98 11 11 LEU HD1 H 0.809 0.04 2 99 11 11 LEU HD2 H 0.793 0.04 2 100 11 11 LEU C C 174.681 0.03 1 101 11 11 LEU CA C 52.755 0.03 1 102 11 11 LEU CB C 41.694 0.03 1 103 11 11 LEU CG C 26.853 0.03 1 104 11 11 LEU CD1 C 25.300 0.03 1 105 11 11 LEU CD2 C 23.630 0.03 1 106 11 11 LEU N N 117.105 0.45 1 107 12 12 PRO HA H 4.374 0.04 1 108 12 12 PRO HB2 H 2.219 0.04 2 109 12 12 PRO HB3 H 1.787 0.04 2 110 12 12 PRO HG2 H 1.908 0.04 1 111 12 12 PRO HG3 H 1.908 0.04 1 112 12 12 PRO HD2 H 3.626 0.04 1 113 12 12 PRO HD3 H 3.626 0.04 1 114 12 12 PRO CA C 63.131 0.03 1 115 12 12 PRO CB C 31.963 0.03 1 116 12 12 PRO CG C 27.498 0.03 1 117 12 12 PRO CD C 50.698 0.03 1 118 13 13 LYS H H 8.194 0.04 1 119 13 13 LYS HA H 4.289 0.04 1 120 13 13 LYS HB2 H 1.749 0.04 2 121 13 13 LYS HB3 H 1.643 0.04 2 122 13 13 LYS HG2 H 1.386 0.04 1 123 13 13 LYS HG3 H 1.386 0.04 1 124 13 13 LYS HD2 H 1.592 0.04 1 125 13 13 LYS HD3 H 1.592 0.04 1 126 13 13 LYS HE2 H 2.920 0.04 1 127 13 13 LYS HE3 H 2.920 0.04 1 128 13 13 LYS C C 176.350 0.03 1 129 13 13 LYS CA C 55.560 0.03 1 130 13 13 LYS CB C 33.116 0.03 1 131 13 13 LYS CG C 24.613 0.03 1 132 13 13 LYS CD C 28.777 0.03 1 133 13 13 LYS CE C 42.169 0.03 1 134 13 13 LYS N N 120.565 0.45 1 135 14 14 SER H H 8.152 0.04 1 136 14 14 SER HA H 4.617 0.04 1 137 14 14 SER HB2 H 3.754 0.04 1 138 14 14 SER HB3 H 3.754 0.04 1 139 14 14 SER C C 173.046 0.03 1 140 14 14 SER CA C 56.318 0.03 1 141 14 14 SER CB C 63.387 0.03 1 142 14 14 SER N N 117.371 0.45 1 143 15 15 PRO HA H 4.352 0.04 1 144 15 15 PRO HB2 H 2.223 0.04 2 145 15 15 PRO HB3 H 1.793 0.04 2 146 15 15 PRO HG2 H 1.920 0.04 1 147 15 15 PRO HG3 H 1.920 0.04 1 148 15 15 PRO HD2 H 3.629 0.04 1 149 15 15 PRO HD3 H 3.629 0.04 1 150 15 15 PRO CA C 63.450 0.03 1 151 15 15 PRO CB C 32.011 0.03 1 152 15 15 PRO CG C 27.261 0.03 1 153 15 15 PRO CD C 50.653 0.03 1 154 16 16 GLN H H 8.226 0.04 1 155 16 16 GLN HA H 4.220 0.04 1 156 16 16 GLN HB2 H 1.871 0.04 2 157 16 16 GLN HB3 H 2.033 0.04 2 158 16 16 GLN HG2 H 2.285 0.04 1 159 16 16 GLN HG3 H 2.285 0.04 1 160 16 16 GLN HE21 H 7.344 0.04 2 161 16 16 GLN HE22 H 6.665 0.04 2 162 16 16 GLN C C 176.399 0.03 1 163 16 16 GLN CA C 55.931 0.03 1 164 16 16 GLN CB C 29.332 0.03 1 165 16 16 GLN CG C 33.815 0.03 1 166 16 16 GLN N N 119.395 0.45 1 167 16 16 GLN NE2 N 111.967 0.45 1 168 17 17 GLY H H 8.134 0.04 1 169 17 17 GLY HA2 H 3.831 0.04 2 170 17 17 GLY HA3 H 3.880 0.04 2 171 17 17 GLY C C 174.064 0.03 1 172 17 17 GLY CA C 45.397 0.03 1 173 17 17 GLY N N 109.490 0.45 1 174 18 18 GLU H H 8.114 0.04 1 175 18 18 GLU HA H 4.179 0.04 1 176 18 18 GLU HB2 H 1.823 0.04 2 177 18 18 GLU HB3 H 1.947 0.04 2 178 18 18 GLU HG2 H 2.136 0.04 1 179 18 18 GLU HG3 H 2.136 0.04 1 180 18 18 GLU C C 176.105 0.03 1 181 18 18 GLU CA C 56.559 0.03 1 182 18 18 GLU CB C 30.208 0.03 1 183 18 18 GLU CG C 35.909 0.03 1 184 18 18 GLU N N 120.268 0.45 1 185 19 19 ASN H H 8.294 0.04 1 186 19 19 ASN HA H 4.586 0.04 1 187 19 19 ASN HB2 H 2.748 0.04 2 188 19 19 ASN HB3 H 2.652 0.04 2 189 19 19 ASN HD21 H 6.764 0.04 2 190 19 19 ASN HD22 H 7.427 0.04 2 191 19 19 ASN C C 174.891 0.03 1 192 19 19 ASN CA C 53.396 0.03 1 193 19 19 ASN CB C 38.781 0.03 1 194 19 19 ASN N N 119.091 0.45 1 195 20 20 ARG H H 8.081 0.04 1 196 20 20 ARG HA H 4.248 0.04 1 197 20 20 ARG HB2 H 1.789 0.04 2 198 20 20 ARG HB3 H 1.653 0.04 2 199 20 20 ARG HG2 H 1.520 0.04 1 200 20 20 ARG HG3 H 1.520 0.04 1 201 20 20 ARG HD2 H 3.111 0.04 1 202 20 20 ARG HD3 H 3.111 0.04 1 203 20 20 ARG HE H 7.235 0.04 1 204 20 20 ARG C C 175.979 0.03 1 205 20 20 ARG CA C 55.954 0.03 1 206 20 20 ARG CB C 30.697 0.03 1 207 20 20 ARG CG C 27.246 0.03 1 208 20 20 ARG CD C 43.312 0.03 1 209 20 20 ARG N N 121.059 0.45 1 210 21 21 SER H H 8.134 0.04 1 211 21 21 SER HA H 4.324 0.04 1 212 21 21 SER HB2 H 3.751 0.04 1 213 21 21 SER HB3 H 3.751 0.04 1 214 21 21 SER C C 173.757 0.03 1 215 21 21 SER CA C 58.385 0.03 1 216 21 21 SER CB C 63.816 0.03 1 217 21 21 SER N N 116.577 0.45 1 218 22 22 LYS H H 7.976 0.04 1 219 22 22 LYS HA H 4.526 0.04 1 220 22 22 LYS HB2 H 1.614 0.04 2 221 22 22 LYS HB3 H 1.712 0.04 2 222 22 22 LYS HG2 H 1.337 0.04 1 223 22 22 LYS HG3 H 1.337 0.04 1 224 22 22 LYS HD2 H 1.592 0.04 1 225 22 22 LYS HD3 H 1.592 0.04 1 226 22 22 LYS HE2 H 2.895 0.04 1 227 22 22 LYS HE3 H 2.895 0.04 1 228 22 22 LYS C C 174.260 0.03 1 229 22 22 LYS CA C 54.171 0.03 1 230 22 22 LYS CB C 32.662 0.03 1 231 22 22 LYS CG C 24.369 0.03 1 232 22 22 LYS CD C 29.125 0.03 1 233 22 22 LYS CE C 42.078 0.03 1 234 22 22 LYS N N 123.102 0.45 1 235 23 23 PRO HA H 4.323 0.04 1 236 23 23 PRO HB2 H 2.170 0.04 1 237 23 23 PRO HB3 H 2.170 0.04 1 238 23 23 PRO HG2 H 1.891 0.04 1 239 23 23 PRO HG3 H 1.891 0.04 1 240 23 23 PRO HD2 H 3.689 0.04 2 241 23 23 PRO HD3 H 3.531 0.04 2 242 23 23 PRO CA C 63.194 0.03 1 243 23 23 PRO CB C 31.446 0.03 1 244 23 23 PRO CG C 27.386 0.03 1 245 23 23 PRO CD C 50.369 0.03 1 246 24 24 LEU H H 8.085 0.04 1 247 24 24 LEU HA H 4.210 0.04 1 248 24 24 LEU HB2 H 1.564 0.04 2 249 24 24 LEU HB3 H 1.508 0.04 2 250 24 24 LEU HG H 1.575 0.04 1 251 24 24 LEU HD1 H 0.809 0.04 2 252 24 24 LEU HD2 H 0.773 0.04 2 253 24 24 LEU C C 177.019 0.03 1 254 24 24 LEU CA C 55.316 0.03 1 255 24 24 LEU CB C 42.496 0.03 1 256 24 24 LEU CG C 27.324 0.03 1 257 24 24 LEU CD1 C 25.112 0.03 1 258 24 24 LEU CD2 C 23.799 0.03 1 259 24 24 LEU N N 120.877 0.45 1 260 25 25 GLY H H 8.056 0.04 1 261 25 25 GLY HA2 H 3.899 0.04 2 262 25 25 GLY HA3 H 3.831 0.04 2 263 25 25 GLY C C 173.293 0.03 1 264 25 25 GLY CA C 45.205 0.03 1 265 25 25 GLY N N 108.317 0.45 1 266 26 26 THR H H 7.818 0.04 1 267 26 26 THR HA H 4.485 0.04 1 268 26 26 THR HB H 4.029 0.04 1 269 26 26 THR HG2 H 1.096 0.04 1 270 26 26 THR C C 173.156 0.03 1 271 26 26 THR CA C 59.659 0.03 1 272 26 26 THR CB C 69.575 0.03 1 273 26 26 THR CG2 C 21.580 0.03 1 274 26 26 THR N N 114.260 0.45 1 275 27 27 PRO HA H 4.308 0.04 1 276 27 27 PRO HB2 H 2.175 0.04 1 277 27 27 PRO HB3 H 2.175 0.04 1 278 27 27 PRO HG2 H 1.873 0.04 1 279 27 27 PRO HG3 H 1.873 0.04 1 280 27 27 PRO HD2 H 3.685 0.04 2 281 27 27 PRO HD3 H 3.516 0.04 2 282 27 27 PRO CA C 63.412 0.03 1 283 27 27 PRO CB C 31.762 0.03 1 284 27 27 PRO CG C 27.261 0.03 1 285 27 27 PRO CD C 50.414 0.03 1 286 28 28 TYR H H 7.724 0.04 1 287 28 28 TYR HA H 4.272 0.04 1 288 28 28 TYR HB2 H 2.710 0.04 1 289 28 28 TYR HB3 H 2.710 0.04 1 290 28 28 TYR HD1 H 7.023 0.04 1 291 28 28 TYR HD2 H 7.023 0.04 1 292 28 28 TYR HE1 H 6.802 0.04 1 293 28 28 TYR HE2 H 6.802 0.04 1 294 28 28 TYR C C 174.899 0.03 1 295 28 28 TYR CA C 58.018 0.03 1 296 28 28 TYR CB C 38.725 0.03 1 297 28 28 TYR N N 118.811 0.45 1 298 29 29 ASN H H 8.070 0.04 1 299 29 29 ASN HA H 4.588 0.04 1 300 29 29 ASN HB2 H 2.748 0.04 2 301 29 29 ASN HB3 H 2.570 0.04 2 302 29 29 ASN HD21 H 6.749 0.04 2 303 29 29 ASN HD22 H 7.417 0.04 2 304 29 29 ASN C C 175.384 0.03 1 305 29 29 ASN CA C 52.644 0.03 1 306 29 29 ASN CB C 38.195 0.03 1 307 29 29 ASN N N 119.885 0.45 1 308 29 29 ASN ND2 N 112.593 0.45 1 309 30 30 PHE H H 8.094 0.04 1 310 30 30 PHE HA H 4.286 0.04 1 311 30 30 PHE HB2 H 3.059 0.04 1 312 30 30 PHE HB3 H 3.059 0.04 1 313 30 30 PHE HD1 H 7.164 0.04 1 314 30 30 PHE HD2 H 7.164 0.04 1 315 30 30 PHE C C 176.702 0.03 1 316 30 30 PHE CA C 60.144 0.03 1 317 30 30 PHE CB C 39.355 0.03 1 318 30 30 PHE N N 121.318 0.45 1 319 31 31 SER H H 8.203 0.04 1 320 31 31 SER HA H 4.072 0.04 1 321 31 31 SER HB2 H 3.881 0.04 2 322 31 31 SER HB3 H 3.777 0.04 2 323 31 31 SER C C 175.609 0.03 1 324 31 31 SER CA C 60.521 0.03 1 325 31 31 SER CB C 63.097 0.03 1 326 31 31 SER N N 114.741 0.45 1 327 32 32 GLU H H 7.862 0.04 1 328 32 32 GLU HA H 4.027 0.04 1 329 32 32 GLU HB2 H 1.772 0.04 1 330 32 32 GLU HB3 H 1.772 0.04 1 331 32 32 GLU HG2 H 2.034 0.04 1 332 32 32 GLU HG3 H 2.034 0.04 1 333 32 32 GLU C C 177.125 0.03 1 334 32 32 GLU CA C 57.955 0.03 1 335 32 32 GLU CB C 29.405 0.03 1 336 32 32 GLU CG C 35.737 0.03 1 337 32 32 GLU N N 120.934 0.45 1 338 33 33 HIS H H 7.850 0.04 1 339 33 33 HIS HA H 4.659 0.04 1 340 33 33 HIS HB2 H 3.277 0.04 2 341 33 33 HIS HB3 H 2.961 0.04 2 342 33 33 HIS C C 175.614 0.03 1 343 33 33 HIS CA C 56.334 0.03 1 344 33 33 HIS CB C 29.079 0.03 1 345 33 33 HIS N N 115.491 0.45 1 346 34 34 CYS H H 7.956 0.04 1 347 34 34 CYS HA H 4.207 0.04 1 348 34 34 CYS HB2 H 2.826 0.04 2 349 34 34 CYS HB3 H 2.735 0.04 2 350 34 34 CYS C C 175.257 0.03 1 351 34 34 CYS CA C 60.958 0.03 1 352 34 34 CYS CB C 27.465 0.03 1 353 34 34 CYS N N 118.719 0.45 1 354 35 35 GLN H H 8.262 0.04 1 355 35 35 GLN HA H 3.953 0.04 1 356 35 35 GLN HB2 H 2.039 0.04 1 357 35 35 GLN HB3 H 2.039 0.04 1 358 35 35 GLN HG2 H 2.295 0.04 1 359 35 35 GLN HG3 H 2.295 0.04 1 360 35 35 GLN HE21 H 7.413 0.04 2 361 35 35 GLN HE22 H 6.596 0.04 2 362 35 35 GLN C C 176.773 0.03 1 363 35 35 GLN CA C 58.322 0.03 1 364 35 35 GLN CB C 28.535 0.03 1 365 35 35 GLN CG C 33.859 0.03 1 366 35 35 GLN N N 120.596 0.45 1 367 35 35 GLN NE2 N 112.091 0.45 1 368 36 36 ASP H H 8.105 0.04 1 369 36 36 ASP HA H 4.449 0.04 1 370 36 36 ASP HB2 H 2.694 0.04 1 371 36 36 ASP C C 177.393 0.03 1 372 36 36 ASP CA C 55.881 0.03 1 373 36 36 ASP CB C 40.282 0.03 1 374 36 36 ASP N N 118.367 0.45 1 375 37 37 SER H H 7.825 0.04 1 376 37 37 SER HA H 4.164 0.04 1 377 37 37 SER HB2 H 3.883 0.04 2 378 37 37 SER HB3 H 3.756 0.04 2 379 37 37 SER C C 175.333 0.03 1 380 37 37 SER CA C 61.723 0.03 1 381 37 37 SER CB C 63.268 0.03 1 382 37 37 SER N N 114.830 0.45 1 383 38 38 VAL H H 7.808 0.04 1 384 38 38 VAL HA H 3.603 0.04 1 385 38 38 VAL HB H 2.118 0.04 1 386 38 38 VAL HG1 H 0.986 0.04 2 387 38 38 VAL HG2 H 0.878 0.04 2 388 38 38 VAL C C 176.829 0.03 1 389 38 38 VAL CA C 66.271 0.03 1 390 38 38 VAL CB C 31.567 0.03 1 391 38 38 VAL CG1 C 22.687 0.03 1 392 38 38 VAL CG2 C 21.388 0.03 1 393 38 38 VAL N N 121.898 0.45 1 394 39 39 ASP H H 8.071 0.04 1 395 39 39 ASP HA H 4.307 0.04 1 396 39 39 ASP HB2 H 2.790 0.04 2 397 39 39 ASP HB3 H 2.551 0.04 2 398 39 39 ASP C C 178.940 0.03 1 399 39 39 ASP CA C 57.029 0.03 1 400 39 39 ASP CB C 39.834 0.03 1 401 39 39 ASP N N 119.502 0.45 1 402 40 40 VAL H H 7.727 0.04 1 403 40 40 VAL HA H 3.784 0.04 1 404 40 40 VAL HB H 2.160 0.04 1 405 40 40 VAL HG1 H 1.015 0.04 2 406 40 40 VAL HG2 H 0.939 0.04 2 407 40 40 VAL C C 177.133 0.03 1 408 40 40 VAL CA C 65.998 0.03 1 409 40 40 VAL CB C 31.530 0.03 1 410 40 40 VAL CG1 C 22.737 0.03 1 411 40 40 VAL CG2 C 21.482 0.03 1 412 40 40 VAL N N 119.928 0.45 1 413 41 41 MET H H 7.838 0.04 1 414 41 41 MET HA H 4.111 0.04 1 415 41 41 MET HB2 H 2.208 0.04 2 416 41 41 MET HB3 H 2.053 0.04 2 417 41 41 MET HG2 H 2.645 0.04 2 418 41 41 MET HG3 H 2.442 0.04 2 419 41 41 MET HE H 1.911 0.04 1 420 41 41 MET C C 177.828 0.03 1 421 41 41 MET CA C 58.791 0.03 1 422 41 41 MET CB C 31.822 0.03 1 423 41 41 MET CG C 32.553 0.03 1 424 41 41 MET CE C 17.042 0.03 1 425 41 41 MET N N 118.921 0.45 1 426 42 42 VAL H H 8.374 0.04 1 427 42 42 VAL HA H 3.504 0.04 1 428 42 42 VAL HB H 2.094 0.04 1 429 42 42 VAL HG1 H 0.967 0.04 2 430 42 42 VAL HG2 H 0.869 0.04 2 431 42 42 VAL C C 178.527 0.03 1 432 42 42 VAL CA C 66.712 0.03 1 433 42 42 VAL CB C 31.554 0.03 1 434 42 42 VAL CG1 C 23.065 0.03 1 435 42 42 VAL CG2 C 21.454 0.03 1 436 42 42 VAL N N 118.029 0.45 1 437 43 43 PHE H H 7.985 0.04 1 438 43 43 PHE HA H 4.094 0.04 1 439 43 43 PHE HB2 H 3.311 0.04 2 440 43 43 PHE HB3 H 3.195 0.04 2 441 43 43 PHE HD1 H 7.108 0.04 1 442 43 43 PHE HD2 H 7.108 0.04 1 443 43 43 PHE C C 177.557 0.03 1 444 43 43 PHE CA C 61.206 0.03 1 445 43 43 PHE CB C 38.660 0.03 1 446 43 43 PHE N N 122.013 0.45 1 447 44 44 ILE H H 8.235 0.04 1 448 44 44 ILE HA H 3.504 0.04 1 449 44 44 ILE HB H 2.037 0.04 1 450 44 44 ILE HG12 H 1.148 0.04 1 451 44 44 ILE HG13 H 1.148 0.04 1 452 44 44 ILE HG2 H 0.843 0.04 1 453 44 44 ILE HD1 H 0.833 0.04 1 454 44 44 ILE C C 177.638 0.03 1 455 44 44 ILE CA C 65.020 0.03 1 456 44 44 ILE CB C 37.874 0.03 1 457 44 44 ILE CG1 C 28.965 0.03 1 458 44 44 ILE CG2 C 17.407 0.03 1 459 44 44 ILE CD1 C 13.455 0.03 1 460 44 44 ILE N N 119.899 0.45 1 461 45 45 VAL H H 8.093 0.04 1 462 45 45 VAL HA H 3.816 0.04 1 463 45 45 VAL HB H 2.160 0.04 1 464 45 45 VAL HG1 H 1.024 0.04 2 465 45 45 VAL HG2 H 0.933 0.04 2 466 45 45 VAL C C 176.856 0.03 1 467 45 45 VAL CA C 65.436 0.03 1 468 45 45 VAL CB C 31.615 0.03 1 469 45 45 VAL CG1 C 21.982 0.03 1 470 45 45 VAL CG2 C 21.761 0.03 1 471 45 45 VAL N N 115.083 0.45 1 472 46 46 THR H H 7.756 0.04 1 473 46 46 THR HA H 4.206 0.04 1 474 46 46 THR HB H 4.497 0.04 1 475 46 46 THR HG2 H 1.172 0.04 1 476 46 46 THR C C 175.815 0.03 1 477 46 46 THR CA C 63.364 0.03 1 478 46 46 THR CB C 69.657 0.03 1 479 46 46 THR CG2 C 21.707 0.03 1 480 46 46 THR N N 108.235 0.45 1 481 47 47 SER H H 7.517 0.04 1 482 47 47 SER HA H 4.106 0.04 1 483 47 47 SER HB2 H 3.265 0.04 2 484 47 47 SER HB3 H 3.178 0.04 2 485 47 47 SER C C 173.660 0.03 1 486 47 47 SER CA C 60.504 0.03 1 487 47 47 SER CB C 63.438 0.03 1 488 47 47 SER N N 116.512 0.45 1 489 48 48 TYR H H 7.537 0.04 1 490 48 48 TYR HA H 4.312 0.04 1 491 48 48 TYR HB2 H 2.606 0.04 1 492 48 48 TYR HB3 H 2.606 0.04 1 493 48 48 TYR HD1 H 7.018 0.04 1 494 48 48 TYR HD2 H 7.018 0.04 1 495 48 48 TYR HE1 H 6.800 0.04 1 496 48 48 TYR HE2 H 6.800 0.04 1 497 48 48 TYR C C 174.547 0.03 1 498 48 48 TYR CA C 57.276 0.03 1 499 48 48 TYR CB C 40.137 0.03 1 500 48 48 TYR N N 120.061 0.45 1 501 49 49 SER H H 7.984 0.04 1 502 49 49 SER HA H 4.523 0.04 1 503 49 49 SER HB2 H 3.890 0.04 1 504 49 49 SER HB3 H 3.890 0.04 1 505 49 49 SER C C 175.532 0.03 1 506 49 49 SER CA C 57.731 0.03 1 507 49 49 SER CB C 64.551 0.03 1 508 49 49 SER N N 114.708 0.45 1 509 50 50 ILE H H 8.640 0.04 1 510 50 50 ILE HA H 3.795 0.04 1 511 50 50 ILE HB H 1.890 0.04 1 512 50 50 ILE HG12 H 1.521 0.04 2 513 50 50 ILE HG13 H 1.229 0.04 2 514 50 50 ILE HG2 H 0.868 0.04 1 515 50 50 ILE HD1 H 0.818 0.04 1 516 50 50 ILE C C 176.940 0.03 1 517 50 50 ILE CA C 63.609 0.03 1 518 50 50 ILE CB C 37.586 0.03 1 519 50 50 ILE CG1 C 28.848 0.03 1 520 50 50 ILE CG2 C 17.944 0.03 1 521 50 50 ILE CD1 C 12.904 0.03 1 522 50 50 ILE N N 123.360 0.45 1 523 51 51 GLU H H 8.545 0.04 1 524 51 51 GLU HA H 3.878 0.04 1 525 51 51 GLU HB2 H 1.918 0.04 2 526 51 51 GLU HB3 H 1.983 0.04 2 527 51 51 GLU HG2 H 2.258 0.04 1 528 51 51 GLU HG3 H 2.258 0.04 1 529 51 51 GLU C C 179.185 0.03 1 530 51 51 GLU CA C 59.902 0.03 1 531 51 51 GLU CB C 28.750 0.03 1 532 51 51 GLU CG C 35.756 0.03 1 533 51 51 GLU N N 119.726 0.45 1 534 52 52 THR H H 7.743 0.04 1 535 52 52 THR HA H 3.920 0.04 1 536 52 52 THR HB H 4.198 0.04 1 537 52 52 THR HG2 H 1.153 0.04 1 538 52 52 THR C C 176.220 0.03 1 539 52 52 THR CA C 65.885 0.03 1 540 52 52 THR CB C 68.588 0.03 1 541 52 52 THR CG2 C 21.931 0.03 1 542 52 52 THR N N 116.680 0.45 1 543 53 53 VAL H H 7.681 0.04 1 544 53 53 VAL HA H 3.471 0.04 1 545 53 53 VAL HB H 2.188 0.04 1 546 53 53 VAL HG1 H 0.964 0.04 2 547 53 53 VAL HG2 H 0.827 0.04 2 548 53 53 VAL C C 177.119 0.03 1 549 53 53 VAL CA C 66.823 0.03 1 550 53 53 VAL CB C 31.492 0.03 1 551 53 53 VAL CG1 C 22.715 0.03 1 552 53 53 VAL CG2 C 21.269 0.03 1 553 53 53 VAL N N 120.878 0.45 1 554 54 54 VAL H H 8.350 0.04 1 555 54 54 VAL HA H 3.493 0.04 1 556 54 54 VAL HB H 2.057 0.04 1 557 54 54 VAL HG1 H 0.969 0.04 2 558 54 54 VAL HG2 H 0.851 0.04 2 559 54 54 VAL C C 178.266 0.03 1 560 54 54 VAL CA C 66.782 0.03 1 561 54 54 VAL CB C 31.302 0.03 1 562 54 54 VAL CG1 C 23.018 0.03 1 563 54 54 VAL CG2 C 21.351 0.03 1 564 54 54 VAL N N 118.070 0.45 1 565 55 55 GLY H H 7.865 0.04 1 566 55 55 GLY HA2 H 3.898 0.04 2 567 55 55 GLY HA3 H 3.825 0.04 2 568 55 55 GLY C C 176.326 0.03 1 569 55 55 GLY CA C 47.150 0.03 1 570 55 55 GLY N N 107.736 0.45 1 571 56 56 VAL H H 7.841 0.04 1 572 56 56 VAL HA H 3.788 0.04 1 573 56 56 VAL HB H 2.143 0.04 1 574 56 56 VAL HG1 H 0.992 0.04 2 575 56 56 VAL HG2 H 0.876 0.04 2 576 56 56 VAL C C 178.171 0.03 1 577 56 56 VAL CA C 66.098 0.03 1 578 56 56 VAL CB C 31.155 0.03 1 579 56 56 VAL CG1 C 22.243 0.03 1 580 56 56 VAL CG2 C 21.341 0.03 1 581 56 56 VAL N N 121.858 0.45 1 582 57 57 LEU H H 8.173 0.04 1 583 57 57 LEU HA H 4.110 0.04 1 584 57 57 LEU HB2 H 1.437 0.04 1 585 57 57 LEU HB3 H 1.437 0.04 1 586 57 57 LEU HG H 1.584 0.04 1 587 57 57 LEU HD1 H 0.777 0.04 2 588 57 57 LEU HD2 H 0.761 0.04 2 589 57 57 LEU C C 179.287 0.03 1 590 57 57 LEU CA C 57.858 0.03 1 591 57 57 LEU CB C 41.046 0.03 1 592 57 57 LEU CG C 26.957 0.03 1 593 57 57 LEU CD1 C 25.194 0.03 1 594 57 57 LEU CD2 C 23.718 0.03 1 595 57 57 LEU N N 119.239 0.45 1 596 58 58 GLY H H 8.628 0.04 1 597 58 58 GLY HA2 H 3.955 0.04 2 598 58 58 GLY HA3 H 3.619 0.04 2 599 58 58 GLY C C 175.710 0.03 1 600 58 58 GLY CA C 47.667 0.03 1 601 58 58 GLY N N 106.733 0.45 1 602 59 59 ASN H H 7.768 0.04 1 603 59 59 ASN HA H 4.453 0.04 1 604 59 59 ASN HB2 H 2.709 0.04 2 605 59 59 ASN HB3 H 2.904 0.04 2 606 59 59 ASN HD21 H 7.385 0.04 2 607 59 59 ASN HD22 H 6.781 0.04 2 608 59 59 ASN C C 177.852 0.03 1 609 59 59 ASN CA C 56.012 0.03 1 610 59 59 ASN CB C 38.606 0.03 1 611 59 59 ASN N N 120.145 0.45 1 612 59 59 ASN ND2 N 111.897 0.45 1 613 60 60 LEU H H 8.224 0.04 1 614 60 60 LEU HA H 4.091 0.04 1 615 60 60 LEU HB2 H 1.874 0.04 2 616 60 60 LEU HB3 H 1.611 0.04 2 617 60 60 LEU HG H 1.801 0.04 1 618 60 60 LEU HD1 H 0.809 0.04 2 619 60 60 LEU HD2 H 0.800 0.04 2 620 60 60 LEU C C 178.842 0.03 1 621 60 60 LEU CA C 58.191 0.03 1 622 60 60 LEU CB C 41.725 0.03 1 623 60 60 LEU CG C 26.925 0.03 1 624 60 60 LEU CD1 C 25.248 0.03 1 625 60 60 LEU CD2 C 23.940 0.03 1 626 60 60 LEU N N 120.940 0.45 1 627 61 61 CYS H H 8.243 0.04 1 628 61 61 CYS HA H 3.951 0.04 1 629 61 61 CYS HB2 H 3.084 0.04 2 630 61 61 CYS HB3 H 2.767 0.04 2 631 61 61 CYS C C 176.421 0.03 1 632 61 61 CYS CA C 64.098 0.03 1 633 61 61 CYS CB C 26.624 0.03 1 634 61 61 CYS N N 117.581 0.45 1 635 62 62 LEU H H 7.798 0.04 1 636 62 62 LEU HA H 4.017 0.04 1 637 62 62 LEU HB2 H 1.766 0.04 1 638 62 62 LEU HB3 H 1.766 0.04 1 639 62 62 LEU HG H 1.664 0.04 1 640 62 62 LEU HD1 H 0.843 0.04 2 641 62 62 LEU HD2 H 0.805 0.04 2 642 62 62 LEU C C 179.732 0.03 1 643 62 62 LEU CA C 57.723 0.03 1 644 62 62 LEU CB C 41.432 0.03 1 645 62 62 LEU CG C 27.026 0.03 1 646 62 62 LEU CD1 C 24.399 0.03 1 647 62 62 LEU CD2 C 23.802 0.03 1 648 62 62 LEU N N 118.773 0.45 1 649 63 63 MET H H 8.032 0.04 1 650 63 63 MET HA H 4.111 0.04 1 651 63 63 MET HB2 H 2.251 0.04 2 652 63 63 MET HB3 H 2.112 0.04 2 653 63 63 MET HG2 H 2.663 0.04 2 654 63 63 MET HG3 H 2.474 0.04 2 655 63 63 MET HE H 1.970 0.04 1 656 63 63 MET C C 177.828 0.03 1 657 63 63 MET CA C 58.746 0.03 1 658 63 63 MET CB C 32.149 0.03 1 659 63 63 MET CG C 32.270 0.03 1 660 63 63 MET CE C 17.230 0.03 1 661 63 63 MET N N 119.498 0.45 1 662 64 64 CYS H H 7.877 0.04 1 663 64 64 CYS HA H 4.027 0.04 1 664 64 64 CYS HB2 H 3.093 0.04 2 665 64 64 CYS HB3 H 2.688 0.04 2 666 64 64 CYS C C 175.883 0.03 1 667 64 64 CYS CA C 63.299 0.03 1 668 64 64 CYS CB C 27.134 0.03 1 669 64 64 CYS N N 116.494 0.45 1 670 65 65 VAL H H 7.782 0.04 1 671 65 65 VAL HA H 3.707 0.04 1 672 65 65 VAL HB H 2.195 0.04 1 673 65 65 VAL HG1 H 1.002 0.04 2 674 65 65 VAL HG2 H 0.891 0.04 2 675 65 65 VAL C C 177.477 0.03 1 676 65 65 VAL CA C 65.564 0.03 1 677 65 65 VAL CB C 31.801 0.03 1 678 65 65 VAL CG1 C 22.161 0.03 1 679 65 65 VAL CG2 C 21.432 0.03 1 680 65 65 VAL N N 116.650 0.45 1 681 66 66 THR H H 7.812 0.04 1 682 66 66 THR HA H 4.015 0.04 1 683 66 66 THR HB H 4.249 0.04 1 684 66 66 THR HG2 H 1.176 0.04 1 685 66 66 THR C C 176.237 0.03 1 686 66 66 THR CA C 65.476 0.03 1 687 66 66 THR CB C 68.791 0.03 1 688 66 66 THR CG2 C 21.696 0.03 1 689 66 66 THR N N 114.669 0.45 1 690 67 67 VAL H H 7.845 0.04 1 691 67 67 VAL HA H 3.778 0.04 1 692 67 67 VAL HB H 2.122 0.04 1 693 67 67 VAL HG1 H 0.963 0.04 2 694 67 67 VAL HG2 H 0.879 0.04 2 695 67 67 VAL C C 176.854 0.03 1 696 67 67 VAL CA C 65.167 0.03 1 697 67 67 VAL CB C 31.575 0.03 1 698 67 67 VAL CG1 C 22.946 0.03 1 699 67 67 VAL CG2 C 21.416 0.03 1 700 67 67 VAL N N 120.172 0.45 1 701 68 68 ARG H H 7.833 0.04 1 702 68 68 ARG HA H 4.010 0.04 1 703 68 68 ARG HB2 H 1.587 0.04 2 704 68 68 ARG HB3 H 1.517 0.04 2 705 68 68 ARG HG2 H 1.360 0.04 1 706 68 68 ARG HG3 H 1.360 0.04 1 707 68 68 ARG HD2 H 2.886 0.04 1 708 68 68 ARG HD3 H 2.886 0.04 1 709 68 68 ARG HE H 7.150 0.04 1 710 68 68 ARG C C 177.026 0.03 1 711 68 68 ARG CA C 57.879 0.03 1 712 68 68 ARG CB C 29.137 0.03 1 713 68 68 ARG CG C 24.723 0.03 1 714 68 68 ARG CD C 42.219 0.03 1 715 68 68 ARG N N 119.734 0.45 1 716 69 69 GLN H H 7.867 0.04 1 717 69 69 GLN HA H 4.076 0.04 1 718 69 69 GLN HB2 H 2.075 0.04 1 719 69 69 GLN HB3 H 2.075 0.04 1 720 69 69 GLN HG2 H 2.343 0.04 1 721 69 69 GLN HG3 H 2.343 0.04 1 722 69 69 GLN HE21 H 7.287 0.04 2 723 69 69 GLN HE22 H 6.694 0.04 2 724 69 69 GLN C C 177.340 0.03 1 725 69 69 GLN CA C 57.701 0.03 1 726 69 69 GLN CB C 28.695 0.03 1 727 69 69 GLN CG C 33.759 0.03 1 728 69 69 GLN N N 117.349 0.45 1 729 69 69 GLN NE2 N 111.004 0.45 1 730 70 70 LYS H H 7.910 0.04 1 731 70 70 LYS HA H 4.101 0.04 1 732 70 70 LYS HB2 H 1.809 0.04 1 733 70 70 LYS HB3 H 1.809 0.04 1 734 70 70 LYS HG2 H 1.451 0.04 1 735 70 70 LYS HG3 H 1.451 0.04 1 736 70 70 LYS HD2 H 1.606 0.04 1 737 70 70 LYS HD3 H 1.606 0.04 1 738 70 70 LYS HE2 H 2.821 0.04 1 739 70 70 LYS HE3 H 2.821 0.04 1 740 70 70 LYS C C 177.399 0.03 1 741 70 70 LYS CA C 57.635 0.03 1 742 70 70 LYS CB C 32.816 0.03 1 743 70 70 LYS CG C 24.950 0.03 1 744 70 70 LYS CD C 28.842 0.03 1 745 70 70 LYS CE C 42.098 0.03 1 746 70 70 LYS N N 119.213 0.45 1 747 71 71 GLU H H 8.136 0.04 1 748 71 71 GLU HA H 4.294 0.04 1 749 71 71 GLU HB2 H 2.074 0.04 1 750 71 71 GLU HB3 H 2.074 0.04 1 751 71 71 GLU HG2 H 2.292 0.04 1 752 71 71 GLU HG3 H 2.292 0.04 1 753 71 71 GLU C C 176.762 0.03 1 754 71 71 GLU CA C 56.855 0.03 1 755 71 71 GLU CB C 29.070 0.03 1 756 71 71 GLU CG C 33.866 0.03 1 757 71 71 GLU N N 118.080 0.45 1 758 72 72 LYS H H 7.937 0.04 1 759 72 72 LYS HA H 4.017 0.04 1 760 72 72 LYS HB2 H 1.807 0.04 1 761 72 72 LYS HB3 H 1.807 0.04 1 762 72 72 LYS HG2 H 1.394 0.04 1 763 72 72 LYS HG3 H 1.394 0.04 1 764 72 72 LYS HD2 H 1.594 0.04 1 765 72 72 LYS HD3 H 1.594 0.04 1 766 72 72 LYS HE2 H 2.895 0.04 1 767 72 72 LYS HE3 H 2.895 0.04 1 768 72 72 LYS C C 176.943 0.03 1 769 72 72 LYS CA C 57.857 0.03 1 770 72 72 LYS CB C 32.382 0.03 1 771 72 72 LYS CG C 24.929 0.03 1 772 72 72 LYS CD C 29.232 0.03 1 773 72 72 LYS CE C 42.196 0.03 1 774 72 72 LYS N N 120.080 0.45 1 775 73 73 ALA H H 7.997 0.04 1 776 73 73 ALA HA H 4.167 0.04 1 777 73 73 ALA HB H 1.317 0.04 1 778 73 73 ALA C C 177.742 0.03 1 779 73 73 ALA CA C 53.398 0.03 1 780 73 73 ALA CB C 18.760 0.03 1 781 73 73 ALA N N 122.294 0.45 1 782 74 74 ASN H H 8.018 0.04 1 783 74 74 ASN HA H 4.588 0.04 1 784 74 74 ASN HB2 H 2.762 0.04 1 785 74 74 ASN HB3 H 2.762 0.04 1 786 74 74 ASN HD21 H 7.493 0.04 2 787 74 74 ASN HD22 H 6.795 0.04 2 788 74 74 ASN C C 176.590 0.03 1 789 74 74 ASN CA C 54.314 0.03 1 790 74 74 ASN CB C 38.621 0.03 1 791 74 74 ASN N N 116.798 0.45 1 792 74 74 ASN ND2 N 112.344 0.45 1 793 75 75 VAL H H 8.089 0.04 1 794 75 75 VAL HA H 3.792 0.04 1 795 75 75 VAL HB H 2.117 0.04 1 796 75 75 VAL HG1 H 0.935 0.04 2 797 75 75 VAL HG2 H 0.868 0.04 2 798 75 75 VAL C C 176.585 0.03 1 799 75 75 VAL CA C 65.294 0.03 1 800 75 75 VAL CB C 31.723 0.03 1 801 75 75 VAL CG1 C 22.707 0.03 1 802 75 75 VAL CG2 C 21.364 0.03 1 803 75 75 VAL N N 119.114 0.45 1 804 76 76 THR H H 7.933 0.04 1 805 76 76 THR HA H 3.825 0.04 1 806 76 76 THR HB H 4.128 0.04 1 807 76 76 THR HG2 H 1.130 0.04 1 808 76 76 THR C C 175.438 0.03 1 809 76 76 THR CA C 65.753 0.03 1 810 76 76 THR CB C 68.531 0.03 1 811 76 76 THR CG2 C 21.964 0.03 1 812 76 76 THR N N 114.400 0.45 1 813 77 77 ASN H H 7.927 0.04 1 814 77 77 ASN HA H 4.399 0.04 1 815 77 77 ASN HB2 H 2.725 0.04 1 816 77 77 ASN HB3 H 2.725 0.04 1 817 77 77 ASN HD21 H 6.728 0.04 2 818 77 77 ASN HD22 H 7.491 0.04 2 819 77 77 ASN C C 176.631 0.03 1 820 77 77 ASN CA C 55.267 0.03 1 821 77 77 ASN CB C 38.387 0.03 1 822 77 77 ASN N N 118.684 0.45 1 823 77 77 ASN ND2 N 111.587 0.45 1 824 78 78 LEU H H 7.662 0.04 1 825 78 78 LEU HA H 4.067 0.04 1 826 78 78 LEU HB2 H 1.718 0.04 2 827 78 78 LEU HB3 H 1.525 0.04 2 828 78 78 LEU HG H 1.624 0.04 1 829 78 78 LEU HD1 H 0.809 0.04 2 830 78 78 LEU HD2 H 0.761 0.04 2 831 78 78 LEU C C 177.914 0.03 1 832 78 78 LEU CA C 57.049 0.03 1 833 78 78 LEU CB C 42.313 0.03 1 834 78 78 LEU CG C 26.877 0.03 1 835 78 78 LEU CD1 C 24.964 0.03 1 836 78 78 LEU CD2 C 23.862 0.03 1 837 78 78 LEU N N 120.146 0.45 1 838 79 79 LEU H H 7.751 0.04 1 839 79 79 LEU HA H 4.068 0.04 1 840 79 79 LEU HB2 H 1.733 0.04 2 841 79 79 LEU HB3 H 1.506 0.04 2 842 79 79 LEU HG H 1.671 0.04 1 843 79 79 LEU HD1 H 0.805 0.04 2 844 79 79 LEU HD2 H 0.763 0.04 2 845 79 79 LEU C C 177.916 0.03 1 846 79 79 LEU CA C 57.151 0.03 1 847 79 79 LEU CB C 42.004 0.03 1 848 79 79 LEU CG C 26.988 0.03 1 849 79 79 LEU CD1 C 25.192 0.03 1 850 79 79 LEU CD2 C 23.824 0.03 1 851 79 79 LEU N N 118.803 0.45 1 852 80 80 ILE H H 7.733 0.04 1 853 80 80 ILE HA H 3.805 0.04 1 854 80 80 ILE HB H 1.862 0.04 1 855 80 80 ILE HG12 H 1.496 0.04 2 856 80 80 ILE HG13 H 1.137 0.04 2 857 80 80 ILE HG2 H 0.812 0.04 1 858 80 80 ILE HD1 H 0.753 0.04 1 859 80 80 ILE C C 176.982 0.03 1 860 80 80 ILE CA C 63.009 0.03 1 861 80 80 ILE CB C 37.995 0.03 1 862 80 80 ILE CG1 C 28.268 0.03 1 863 80 80 ILE CG2 C 17.627 0.03 1 864 80 80 ILE CD1 C 13.146 0.03 1 865 80 80 ILE N N 115.998 0.45 1 866 81 81 ALA H H 7.735 0.04 1 867 81 81 ALA HA H 4.098 0.04 1 868 81 81 ALA HB H 1.358 0.04 1 869 81 81 ALA C C 178.009 0.03 1 870 81 81 ALA CA C 53.718 0.03 1 871 81 81 ALA CB C 18.814 0.03 1 872 81 81 ALA N N 121.516 0.45 1 873 82 82 ASN H H 7.667 0.04 1 874 82 82 ASN HA H 4.649 0.04 1 875 82 82 ASN HB2 H 2.769 0.04 2 876 82 82 ASN HB3 H 2.598 0.04 2 877 82 82 ASN HD21 H 6.720 0.04 2 878 82 82 ASN HD22 H 7.480 0.04 2 879 82 82 ASN C C 174.909 0.03 1 880 82 82 ASN CA C 53.962 0.03 1 881 82 82 ASN CB C 39.676 0.03 1 882 82 82 ASN N N 114.389 0.45 1 883 82 82 ASN ND2 N 111.734 0.45 1 884 83 83 LEU H H 7.704 0.04 1 885 83 83 LEU HA H 4.179 0.04 1 886 83 83 LEU HB2 H 1.619 0.04 2 887 83 83 LEU HB3 H 1.393 0.04 2 888 83 83 LEU HG H 1.671 0.04 1 889 83 83 LEU HD1 H 0.807 0.04 2 890 83 83 LEU HD2 H 0.760 0.04 2 891 83 83 LEU C C 177.014 0.03 1 892 83 83 LEU CA C 55.924 0.03 1 893 83 83 LEU CB C 42.383 0.03 1 894 83 83 LEU CG C 26.768 0.03 1 895 83 83 LEU CD1 C 25.097 0.03 1 896 83 83 LEU CD2 C 23.867 0.03 1 897 83 83 LEU N N 121.070 0.45 1 898 84 84 ALA H H 8.025 0.04 1 899 84 84 ALA HA H 4.210 0.04 1 900 84 84 ALA HB H 1.269 0.04 1 901 84 84 ALA C C 178.085 0.03 1 902 84 84 ALA CA C 53.306 0.03 1 903 84 84 ALA CB C 18.471 0.03 1 904 84 84 ALA N N 122.790 0.45 1 905 85 85 PHE H H 7.842 0.04 1 906 85 85 PHE HA H 4.454 0.04 1 907 85 85 PHE HB2 H 3.117 0.04 1 908 85 85 PHE HB3 H 3.117 0.04 1 909 85 85 PHE HD1 H 7.165 0.04 1 910 85 85 PHE HD2 H 7.165 0.04 1 911 85 85 PHE C C 176.416 0.03 1 912 85 85 PHE CA C 59.064 0.03 1 913 85 85 PHE CB C 38.958 0.03 1 914 85 85 PHE N N 117.088 0.45 1 915 86 86 SER H H 8.013 0.04 1 916 86 86 SER HA H 4.009 0.04 1 917 86 86 SER HB2 H 3.881 0.04 1 918 86 86 SER HB3 H 3.881 0.04 1 919 86 86 SER C C 175.522 0.03 1 920 86 86 SER CA C 61.059 0.03 1 921 86 86 SER CB C 62.994 0.03 1 922 86 86 SER N N 114.770 0.45 1 923 87 87 ASP H H 8.093 0.04 1 924 87 87 ASP HA H 4.327 0.04 1 925 87 87 ASP HB2 H 2.631 0.04 1 926 87 87 ASP HB3 H 2.631 0.04 1 927 87 87 ASP C C 178.197 0.03 1 928 87 87 ASP CA C 57.252 0.03 1 929 87 87 ASP CB C 40.055 0.03 1 930 87 87 ASP N N 122.013 0.45 1 931 88 88 PHE H H 7.935 0.04 1 932 88 88 PHE HA H 4.204 0.04 1 933 88 88 PHE HB2 H 3.194 0.04 2 934 88 88 PHE HB3 H 2.991 0.04 2 935 88 88 PHE HD1 H 7.069 0.04 1 936 88 88 PHE HD2 H 7.069 0.04 1 937 88 88 PHE C C 176.854 0.03 1 938 88 88 PHE CA C 60.748 0.03 1 939 88 88 PHE CB C 39.025 0.03 1 940 88 88 PHE N N 120.198 0.45 1 941 89 89 LEU H H 7.876 0.04 1 942 89 89 LEU HA H 4.077 0.04 1 943 89 89 LEU HB2 H 1.500 0.04 2 944 89 89 LEU HB3 H 1.625 0.04 2 945 89 89 LEU HG H 1.624 0.04 1 946 89 89 LEU HD1 H 0.712 0.04 2 947 89 89 LEU HD2 H 0.693 0.04 2 948 89 89 LEU C C 178.230 0.03 1 949 89 89 LEU CA C 57.760 0.03 1 950 89 89 LEU CB C 42.096 0.03 1 951 89 89 LEU CG C 27.308 0.03 1 952 89 89 LEU CD1 C 25.141 0.03 1 953 89 89 LEU CD2 C 23.778 0.03 1 954 89 89 LEU N N 118.322 0.45 1 955 90 90 MET H H 7.937 0.04 1 956 90 90 MET HA H 4.107 0.04 1 957 90 90 MET HB2 H 2.118 0.04 2 958 90 90 MET HB3 H 2.013 0.04 2 959 90 90 MET HG2 H 2.640 0.04 2 960 90 90 MET HG3 H 2.538 0.04 2 961 90 90 MET HE H 1.942 0.04 1 962 90 90 MET C C 178.358 0.03 1 963 90 90 MET CA C 57.845 0.03 1 964 90 90 MET CB C 31.465 0.03 1 965 90 90 MET CG C 32.552 0.03 1 966 90 90 MET CE C 17.044 0.03 1 967 90 90 MET N N 115.761 0.45 1 968 91 91 CYS H H 7.684 0.04 1 969 91 91 CYS HA H 4.053 0.04 1 970 91 91 CYS HB2 H 2.936 0.04 2 971 91 91 CYS HB3 H 2.812 0.04 2 972 91 91 CYS C C 176.489 0.03 1 973 91 91 CYS CA C 62.257 0.03 1 974 91 91 CYS CB C 26.357 0.03 1 975 91 91 CYS N N 117.535 0.45 1 976 92 92 LEU H H 7.530 0.04 1 977 92 92 LEU HA H 3.811 0.04 1 978 92 92 LEU HB2 H 1.718 0.04 2 979 92 92 LEU HB3 H 1.437 0.04 2 980 92 92 LEU HG H 1.456 0.04 1 981 92 92 LEU HD1 H 0.785 0.04 2 982 92 92 LEU HD2 H 0.762 0.04 2 983 92 92 LEU C C 176.955 0.03 1 984 92 92 LEU CA C 57.500 0.03 1 985 92 92 LEU CB C 42.050 0.03 1 986 92 92 LEU CG C 26.546 0.03 1 987 92 92 LEU CD1 C 25.253 0.03 1 988 92 92 LEU CD2 C 23.959 0.03 1 989 92 92 LEU N N 119.597 0.45 1 990 93 93 LEU H H 7.547 0.04 1 991 93 93 LEU HA H 4.006 0.04 1 992 93 93 LEU HB2 H 1.707 0.04 1 993 93 93 LEU HB3 H 1.707 0.04 1 994 93 93 LEU HG H 1.612 0.04 1 995 93 93 LEU HD1 H 0.798 0.04 2 996 93 93 LEU HD2 H 0.763 0.04 2 997 93 93 LEU C C 177.303 0.03 1 998 93 93 LEU CA C 56.277 0.03 1 999 93 93 LEU CB C 42.158 0.03 1 1000 93 93 LEU CG C 26.957 0.03 1 1001 93 93 LEU CD1 C 25.133 0.03 1 1002 93 93 LEU CD2 C 23.942 0.03 1 1003 93 93 LEU N N 113.463 0.45 1 1004 94 94 CYS H H 7.477 0.04 1 1005 94 94 CYS HA H 4.299 0.04 1 1006 94 94 CYS HB2 H 2.935 0.04 1 1007 94 94 CYS HB3 H 2.935 0.04 1 1008 94 94 CYS C C 175.267 0.03 1 1009 94 94 CYS CA C 60.459 0.03 1 1010 94 94 CYS CB C 27.955 0.03 1 1011 94 94 CYS N N 113.323 0.45 1 1012 95 95 GLN H H 7.937 0.04 1 1013 95 95 GLN HA H 4.115 0.04 1 1014 95 95 GLN HB2 H 2.062 0.04 1 1015 95 95 GLN HB3 H 2.062 0.04 1 1016 95 95 GLN HG2 H 2.326 0.04 1 1017 95 95 GLN HG3 H 2.326 0.04 1 1018 95 95 GLN HE21 H 7.284 0.04 2 1019 95 95 GLN HE22 H 6.633 0.04 2 1020 95 95 GLN CA C 57.598 0.03 1 1021 95 95 GLN CB C 28.792 0.03 1 1022 95 95 GLN CG C 33.800 0.03 1 1023 95 95 GLN N N 119.032 0.45 1 1024 95 95 GLN NE2 N 111.142 0.45 1 1025 96 96 PRO HA H 4.357 0.04 1 1026 96 96 PRO HB2 H 2.187 0.04 2 1027 96 96 PRO HB3 H 1.785 0.04 2 1028 96 96 PRO HG2 H 1.898 0.04 1 1029 96 96 PRO HG3 H 1.898 0.04 1 1030 96 96 PRO HD2 H 3.695 0.04 2 1031 96 96 PRO HD3 H 3.471 0.04 2 1032 96 96 PRO CA C 63.238 0.03 1 1033 96 96 PRO CB C 31.894 0.03 1 1034 96 96 PRO CG C 27.364 0.03 1 1035 96 96 PRO CD C 50.316 0.03 1 1036 97 97 LEU H H 8.103 0.04 1 1037 97 97 LEU HA H 4.001 0.04 1 1038 97 97 LEU HB2 H 1.652 0.04 1 1039 97 97 LEU HB3 H 1.652 0.04 1 1040 97 97 LEU HG H 1.656 0.04 1 1041 97 97 LEU HD1 H 0.811 0.04 2 1042 97 97 LEU HD2 H 0.769 0.04 2 1043 97 97 LEU C C 178.197 0.03 1 1044 97 97 LEU CA C 57.592 0.03 1 1045 97 97 LEU CB C 41.030 0.03 1 1046 97 97 LEU CG C 27.176 0.03 1 1047 97 97 LEU CD1 C 25.060 0.03 1 1048 97 97 LEU CD2 C 23.816 0.03 1 1049 97 97 LEU N N 117.345 0.45 1 1050 98 98 THR H H 7.676 0.04 1 1051 98 98 THR HA H 3.817 0.04 1 1052 98 98 THR HB H 4.131 0.04 1 1053 98 98 THR HG2 H 1.133 0.04 1 1054 98 98 THR CA C 65.479 0.03 1 1055 98 98 THR CB C 68.799 0.03 1 1056 98 98 THR CG2 C 21.989 0.03 1 1057 98 98 THR N N 113.005 0.45 1 1058 99 99 ALA H H 7.835 0.04 1 1059 99 99 ALA HA H 4.080 0.04 1 1060 99 99 ALA HB H 1.379 0.04 1 1061 99 99 ALA C C 178.848 0.03 1 1062 99 99 ALA CA C 55.204 0.03 1 1063 99 99 ALA CB C 18.438 0.03 1 1064 99 99 ALA N N 124.519 0.45 1 1065 100 100 VAL H H 7.679 0.04 1 1066 100 100 VAL HA H 3.520 0.04 1 1067 100 100 VAL HB H 2.085 0.04 1 1068 100 100 VAL HG1 H 0.780 0.04 2 1069 100 100 VAL HG2 H 0.909 0.04 2 1070 100 100 VAL C C 177.032 0.03 1 1071 100 100 VAL CA C 66.336 0.03 1 1072 100 100 VAL CB C 31.457 0.03 1 1073 100 100 VAL CG1 C 21.340 0.03 1 1074 100 100 VAL CG2 C 22.592 0.03 1 1075 100 100 VAL N N 116.201 0.45 1 1076 101 101 TYR H H 7.943 0.04 1 1077 101 101 TYR HA H 4.241 0.04 1 1078 101 101 TYR HB2 H 3.096 0.04 2 1079 101 101 TYR HB3 H 2.978 0.04 2 1080 101 101 TYR HD1 H 7.000 0.04 1 1081 101 101 TYR HD2 H 7.000 0.04 1 1082 101 101 TYR HE1 H 6.642 0.04 1 1083 101 101 TYR HE2 H 6.642 0.04 1 1084 101 101 TYR C C 177.758 0.03 1 1085 101 101 TYR CA C 60.423 0.03 1 1086 101 101 TYR CB C 37.329 0.03 1 1087 101 101 TYR N N 118.579 0.45 1 1088 102 102 THR H H 7.907 0.04 1 1089 102 102 THR HA H 3.941 0.04 1 1090 102 102 THR HB H 4.289 0.04 1 1091 102 102 THR HG2 H 1.167 0.04 1 1092 102 102 THR C C 176.027 0.03 1 1093 102 102 THR CA C 66.333 0.03 1 1094 102 102 THR CB C 68.968 0.03 1 1095 102 102 THR CG2 C 22.011 0.03 1 1096 102 102 THR N N 114.902 0.45 1 1097 103 103 ILE H H 7.786 0.04 1 1098 103 103 ILE HA H 3.808 0.04 1 1099 103 103 ILE HB H 1.960 0.04 1 1100 103 103 ILE HG12 H 1.666 0.04 1 1101 103 103 ILE HG13 H 1.666 0.04 1 1102 103 103 ILE HG2 H 0.862 0.04 1 1103 103 103 ILE HD1 H 0.758 0.04 1 1104 103 103 ILE C C 177.296 0.03 1 1105 103 103 ILE CA C 64.866 0.03 1 1106 103 103 ILE CB C 37.834 0.03 1 1107 103 103 ILE CG1 C 29.003 0.03 1 1108 103 103 ILE CG2 C 17.755 0.03 1 1109 103 103 ILE CD1 C 13.279 0.03 1 1110 103 103 ILE N N 120.209 0.45 1 1111 104 104 MET H H 8.024 0.04 1 1112 104 104 MET HA H 4.127 0.04 1 1113 104 104 MET HB2 H 2.120 0.04 2 1114 104 104 MET HB3 H 2.044 0.04 2 1115 104 104 MET HG2 H 2.415 0.04 2 1116 104 104 MET HG3 H 2.601 0.04 2 1117 104 104 MET HE H 1.922 0.04 1 1118 104 104 MET C C 177.495 0.03 1 1119 104 104 MET CA C 58.602 0.03 1 1120 104 104 MET CB C 31.869 0.03 1 1121 104 104 MET CG C 32.618 0.03 1 1122 104 104 MET CE C 17.178 0.03 1 1123 104 104 MET N N 117.854 0.45 1 1124 105 105 ASP H H 8.003 0.04 1 1125 105 105 ASP HA H 4.443 0.04 1 1126 105 105 ASP HB2 H 2.655 0.04 2 1127 105 105 ASP HB3 H 2.560 0.04 2 1128 105 105 ASP C C 177.742 0.03 1 1129 105 105 ASP CA C 56.614 0.03 1 1130 105 105 ASP CB C 39.990 0.03 1 1131 105 105 ASP N N 118.278 0.45 1 1132 106 106 TYR H H 7.862 0.04 1 1133 106 106 TYR HA H 4.319 0.04 1 1134 106 106 TYR HB2 H 3.038 0.04 2 1135 106 106 TYR HB3 H 2.990 0.04 2 1136 106 106 TYR HD1 H 7.134 0.04 1 1137 106 106 TYR HD2 H 7.134 0.04 1 1138 106 106 TYR HE1 H 6.835 0.04 1 1139 106 106 TYR HE2 H 6.835 0.04 1 1140 106 106 TYR C C 177.029 0.03 1 1141 106 106 TYR CA C 60.491 0.03 1 1142 106 106 TYR CB C 38.471 0.03 1 1143 106 106 TYR N N 118.423 0.45 1 1144 107 107 TRP H H 8.185 0.04 1 1145 107 107 TRP HA H 4.328 0.04 1 1146 107 107 TRP HB2 H 3.341 0.04 2 1147 107 107 TRP HB3 H 3.208 0.04 2 1148 107 107 TRP HD1 H 7.097 0.04 1 1149 107 107 TRP HE1 H 9.864 0.04 1 1150 107 107 TRP HZ2 H 7.265 0.04 1 1151 107 107 TRP HH2 H 6.972 0.04 1 1152 107 107 TRP C C 176.966 0.03 1 1153 107 107 TRP CA C 59.799 0.03 1 1154 107 107 TRP CB C 29.776 0.03 1 1155 107 107 TRP N N 120.391 0.45 1 1156 107 107 TRP NE1 N 128.128 0.45 1 1157 108 108 ILE H H 7.764 0.04 1 1158 108 108 ILE HA H 3.695 0.04 1 1159 108 108 ILE HB H 1.656 0.04 1 1160 108 108 ILE HG12 H 1.319 0.04 2 1161 108 108 ILE HG13 H 0.943 0.04 2 1162 108 108 ILE HG2 H 0.466 0.04 1 1163 108 108 ILE HD1 H 0.666 0.04 1 1164 108 108 ILE C C 177.551 0.03 1 1165 108 108 ILE CA C 63.339 0.03 1 1166 108 108 ILE CB C 37.684 0.03 1 1167 108 108 ILE CG1 C 28.028 0.03 1 1168 108 108 ILE CG2 C 17.056 0.03 1 1169 108 108 ILE CD1 C 12.963 0.03 1 1170 108 108 ILE N N 117.284 0.45 1 1171 109 109 PHE H H 7.699 0.04 1 1172 109 109 PHE HA H 4.381 0.04 1 1173 109 109 PHE HB2 H 3.168 0.04 1 1174 109 109 PHE HB3 H 3.168 0.04 1 1175 109 109 PHE HD1 H 7.157 0.04 1 1176 109 109 PHE HD2 H 7.157 0.04 1 1177 109 109 PHE C C 177.289 0.03 1 1178 109 109 PHE CA C 59.804 0.03 1 1179 109 109 PHE CB C 38.513 0.03 1 1180 109 109 PHE N N 119.860 0.45 1 1181 110 110 GLY H H 8.067 0.04 1 1182 110 110 GLY HA2 H 3.668 0.04 1 1183 110 110 GLY HA3 H 3.668 0.04 1 1184 110 110 GLY C C 174.728 0.03 1 1185 110 110 GLY CA C 46.802 0.03 1 1186 110 110 GLY N N 107.841 0.45 1 1187 111 111 GLU H H 8.192 0.04 1 1188 111 111 GLU HA H 3.973 0.04 1 1189 111 111 GLU HB2 H 2.025 0.04 1 1190 111 111 GLU HB3 H 2.025 0.04 1 1191 111 111 GLU HG2 H 2.293 0.04 1 1192 111 111 GLU HG3 H 2.293 0.04 1 1193 111 111 GLU C C 177.570 0.03 1 1194 111 111 GLU CA C 58.442 0.03 1 1195 111 111 GLU CB C 28.614 0.03 1 1196 111 111 GLU CG C 33.936 0.03 1 1197 111 111 GLU N N 119.817 0.45 1 1198 112 112 THR H H 7.775 0.04 1 1199 112 112 THR HA H 3.884 0.04 1 1200 112 112 THR HB H 4.118 0.04 1 1201 112 112 THR HG2 H 1.073 0.04 1 1202 112 112 THR C C 175.617 0.03 1 1203 112 112 THR CA C 65.211 0.03 1 1204 112 112 THR CB C 68.959 0.03 1 1205 112 112 THR CG2 C 21.652 0.03 1 1206 112 112 THR N N 113.647 0.45 1 1207 113 113 LEU H H 7.887 0.04 1 1208 113 113 LEU HA H 4.016 0.04 1 1209 113 113 LEU HB2 H 1.470 0.04 1 1210 113 113 LEU HB3 H 1.470 0.04 1 1211 113 113 LEU HG H 1.614 0.04 1 1212 113 113 LEU HD1 H 0.767 0.04 2 1213 113 113 LEU HD2 H 0.692 0.04 2 1214 113 113 LEU C C 178.085 0.03 1 1215 113 113 LEU CA C 57.630 0.03 1 1216 113 113 LEU CB C 41.718 0.03 1 1217 113 113 LEU CG C 26.912 0.03 1 1218 113 113 LEU CD1 C 25.400 0.03 1 1219 113 113 LEU CD2 C 23.815 0.03 1 1220 113 113 LEU N N 121.633 0.45 1 1221 114 114 CYS H H 7.809 0.04 1 1222 114 114 CYS HA H 4.129 0.04 1 1223 114 114 CYS HB2 H 2.813 0.04 2 1224 114 114 CYS HB3 H 2.768 0.04 2 1225 114 114 CYS C C 175.433 0.03 1 1226 114 114 CYS CA C 60.928 0.03 1 1227 114 114 CYS CB C 27.284 0.03 1 1228 114 114 CYS N N 115.726 0.45 1 1229 115 115 LYS H H 7.808 0.04 1 1230 115 115 LYS HA H 4.033 0.04 1 1231 115 115 LYS HB2 H 1.618 0.04 1 1232 115 115 LYS HB3 H 1.618 0.04 1 1233 115 115 LYS HG2 H 1.307 0.04 1 1234 115 115 LYS HG3 H 1.307 0.04 1 1235 115 115 LYS HD2 H 1.530 0.04 1 1236 115 115 LYS HD3 H 1.530 0.04 1 1237 115 115 LYS HE2 H 2.821 0.04 1 1238 115 115 LYS HE3 H 2.821 0.04 1 1239 115 115 LYS C C 176.860 0.03 1 1240 115 115 LYS CA C 57.495 0.03 1 1241 115 115 LYS CB C 32.433 0.03 1 1242 115 115 LYS CG C 25.059 0.03 1 1243 115 115 LYS CD C 29.019 0.03 1 1244 115 115 LYS CE C 41.993 0.03 1 1245 115 115 LYS N N 119.396 0.45 1 1246 116 116 HIS H H 7.902 0.04 1 1247 116 116 HIS HA H 4.514 0.04 1 1248 116 116 HIS HB2 H 3.076 0.04 2 1249 116 116 HIS HB3 H 2.987 0.04 2 1250 116 116 HIS HD2 H 7.114 0.04 1 1251 116 116 HIS HE1 H 8.331 0.04 1 1252 116 116 HIS C C 173.492 0.03 1 1253 116 116 HIS CA C 55.450 0.03 1 1254 116 116 HIS CB C 29.359 0.03 1 1255 116 116 HIS CD2 C 119.698 0.03 1 1256 116 116 HIS CE1 C 136.765 0.03 1 1257 116 116 HIS N N 116.460 0.45 1 1258 117 117 HIS H H 8.070 0.04 1 1259 117 117 HIS HA H 4.333 0.04 1 1260 117 117 HIS HB2 H 2.993 0.04 2 1261 117 117 HIS HB3 H 3.128 0.04 2 1262 117 117 HIS HD2 H 7.151 0.04 1 1263 117 117 HIS HE1 H 8.390 0.04 1 1264 117 117 HIS CA C 57.145 0.03 1 1265 117 117 HIS CB C 29.764 0.03 1 1266 117 117 HIS CD2 C 120.161 0.03 1 1267 117 117 HIS CE1 C 136.148 0.03 1 1268 117 117 HIS N N 125.037 0.45 1 stop_ save_