data_18155 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the second immunoglobulin domain of the membrane receptor Neurolin from Carassius auratus ; _BMRB_accession_number 18155 _BMRB_flat_file_name bmr18155.str _Entry_type original _Submission_date 2011-12-20 _Accession_date 2011-12-20 _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 Moller Heiko M. . 2 Kulic Zarko . . 3 Fritz Guenter . . 4 Stuermer Claudia A.O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 476 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2012-03-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N resonance assignments of the second immunoglobulin domain of neurolin from Carassius auratus.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22446848 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kulic Zarko . . 2 Fritz Gunter . . 3 Moller Heiko M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 65 _Page_last 67 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neurolin Ig2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neurolin Ig2' $NIg2 stop_ _System_molecular_weight 12198.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'protein mediates axonal path finding of developing and regenerating axons of retinal ganglion cells in goldfish' stop_ _Database_query_date . _Details 'second immunoglobulin domain of the protein neurolin' save_ ######################## # Monomeric polymers # ######################## save_NIg2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NIg2 _Molecular_mass 12198.7 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'neuronal membrane receptor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; KPSAPVIKNNAKELENGKLT QLGECVVENANPPADLIWKK NNQTLVDDGKTIIITSTITK DKITGLSSTSSRLQYTARKE DVESQFTCTAKHVMGPDQVS EPESFPIHYPT ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 PRO 3 SER 4 ALA 5 PRO 6 VAL 7 ILE 8 LYS 9 ASN 10 ASN 11 ALA 12 LYS 13 GLU 14 LEU 15 GLU 16 ASN 17 GLY 18 LYS 19 LEU 20 THR 21 GLN 22 LEU 23 GLY 24 GLU 25 CYS 26 VAL 27 VAL 28 GLU 29 ASN 30 ALA 31 ASN 32 PRO 33 PRO 34 ALA 35 ASP 36 LEU 37 ILE 38 TRP 39 LYS 40 LYS 41 ASN 42 ASN 43 GLN 44 THR 45 LEU 46 VAL 47 ASP 48 ASP 49 GLY 50 LYS 51 THR 52 ILE 53 ILE 54 ILE 55 THR 56 SER 57 THR 58 ILE 59 THR 60 LYS 61 ASP 62 LYS 63 ILE 64 THR 65 GLY 66 LEU 67 SER 68 SER 69 THR 70 SER 71 SER 72 ARG 73 LEU 74 GLN 75 TYR 76 THR 77 ALA 78 ARG 79 LYS 80 GLU 81 ASP 82 VAL 83 GLU 84 SER 85 GLN 86 PHE 87 THR 88 CYS 89 THR 90 ALA 91 LYS 92 HIS 93 VAL 94 MET 95 GLY 96 PRO 97 ASP 98 GLN 99 VAL 100 SER 101 GLU 102 PRO 103 GLU 104 SER 105 PHE 106 PRO 107 ILE 108 HIS 109 TYR 110 PRO 111 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 GB AAC38015 "neurolin [Carassius auratus]" 100.00 555 100.00 100.00 1.55e-70 SP Q90304 "RecName: Full=CD166 antigen homolog; AltName: Full=Activated leukocyte cell adhesion molecule; AltName: Full=DM-GRASP homolog; " 100.00 555 100.00 100.00 1.55e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $NIg2 goldfish 7957 Eukaryota Metazoa Carassius auratus CD166 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $NIg2 'recombinant technology' . Escherichia coli BL21 '(DE3) Origami B' pET15b 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 $NIg2 0.90 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NIg2 0.65 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NIg2 1.54 mM '[U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details 'TCI-H/C/N triple resonance cryoprobe' 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_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CC(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCDCE)HE_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)H_aromatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)H aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH pressure 1 . atm temperature 302 0.5 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 TSP C 13 protons ppm 0.000 internal indirect . . . 0.25144954 TSP H 1 protons ppm -0.015 internal direct . . . 1 TSP N 15 protons ppm 0.000 internal 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 '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Neurolin Ig2' _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 PRO HA H 4.704 0.020 1 2 2 2 PRO HB2 H 1.922 0.020 1 3 2 2 PRO HB3 H 1.922 0.020 1 4 2 2 PRO HG2 H 1.651 0.020 2 5 2 2 PRO HG3 H 1.731 0.020 2 6 2 2 PRO HD2 H 3.654 0.020 2 7 2 2 PRO HD3 H 3.482 0.020 2 8 2 2 PRO C C 176.696 0.3 1 9 2 2 PRO CA C 62.220 0.3 1 10 2 2 PRO CB C 31.904 0.3 1 11 2 2 PRO CG C 26.539 0.3 1 12 2 2 PRO CD C 50.362 0.3 1 13 3 3 SER H H 8.692 0.020 1 14 3 3 SER HA H 4.384 0.020 1 15 3 3 SER HB2 H 3.948 0.020 2 16 3 3 SER HB3 H 4.179 0.020 2 17 3 3 SER C C 172.680 0.3 1 18 3 3 SER CA C 57.786 0.3 1 19 3 3 SER CB C 64.176 0.3 1 20 3 3 SER N N 118.407 0.3 1 21 4 4 ALA H H 8.267 0.020 1 22 4 4 ALA HA H 4.399 0.020 1 23 4 4 ALA HB H 1.360 0.020 1 24 4 4 ALA C C 175.600 0.3 1 25 4 4 ALA CA C 50.216 0.3 1 26 4 4 ALA CB C 17.051 0.3 1 27 4 4 ALA N N 123.617 0.3 1 28 5 5 PRO HA H 4.526 0.020 1 29 5 5 PRO HB2 H 1.534 0.020 1 30 5 5 PRO HB3 H 1.534 0.020 1 31 5 5 PRO HG2 H 1.908 0.020 1 32 5 5 PRO HG3 H 1.908 0.020 1 33 5 5 PRO HD2 H 3.495 0.020 1 34 5 5 PRO HD3 H 3.495 0.020 1 35 5 5 PRO C C 175.256 0.3 1 36 5 5 PRO CA C 62.526 0.3 1 37 5 5 PRO CB C 32.271 0.3 1 38 5 5 PRO CG C 27.277 0.3 1 39 5 5 PRO CD C 50.053 0.3 1 40 6 6 VAL H H 7.794 0.020 1 41 6 6 VAL HA H 4.545 0.020 1 42 6 6 VAL HB H 1.966 0.020 1 43 6 6 VAL HG1 H 0.934 0.020 1 44 6 6 VAL HG2 H 0.934 0.020 1 45 6 6 VAL C C 173.938 0.3 1 46 6 6 VAL CA C 59.400 0.3 1 47 6 6 VAL CB C 35.799 0.3 1 48 6 6 VAL CG1 C 20.250 0.3 1 49 6 6 VAL CG2 C 21.055 0.3 1 50 6 6 VAL N N 118.296 0.3 1 51 7 7 ILE H H 8.742 0.020 1 52 7 7 ILE HA H 4.671 0.020 1 53 7 7 ILE HB H 1.939 0.020 1 54 7 7 ILE HG2 H 1.013 0.020 1 55 7 7 ILE HD1 H 0.965 0.020 1 56 7 7 ILE C C 175.012 0.3 1 57 7 7 ILE CA C 61.012 0.3 1 58 7 7 ILE CB C 37.562 0.3 1 59 7 7 ILE CG2 C 17.078 0.3 1 60 7 7 ILE CD1 C 13.749 0.3 1 61 7 7 ILE N N 124.229 0.3 1 62 8 8 LYS H H 9.577 0.020 1 63 8 8 LYS HA H 4.872 0.020 1 64 8 8 LYS HB2 H 1.816 0.020 1 65 8 8 LYS HB3 H 1.816 0.020 1 66 8 8 LYS HE2 H 2.812 0.020 1 67 8 8 LYS HE3 H 2.812 0.020 1 68 8 8 LYS CA C 53.944 0.3 1 69 8 8 LYS CB C 35.081 0.3 1 70 8 8 LYS CE C 41.544 0.3 1 71 8 8 LYS N N 127.300 0.3 1 72 10 10 ASN HA H 4.547 0.020 9 73 10 10 ASN HB2 H 2.727 0.020 1 74 10 10 ASN HB3 H 2.727 0.020 1 75 10 10 ASN C C 175.803 0.3 1 76 10 10 ASN CA C 53.982 0.3 1 77 10 10 ASN CB C 41.175 0.3 1 78 11 11 ALA H H 8.353 0.020 1 79 11 11 ALA HA H 4.294 0.020 1 80 11 11 ALA HB H 1.403 0.020 1 81 11 11 ALA C C 176.979 0.3 1 82 11 11 ALA CA C 52.280 0.3 1 83 11 11 ALA CB C 18.969 0.3 1 84 11 11 ALA N N 122.171 0.3 1 85 12 12 LYS H H 8.764 0.020 1 86 12 12 LYS HA H 4.277 0.020 1 87 12 12 LYS HB2 H 1.880 0.020 1 88 12 12 LYS HB3 H 1.880 0.020 1 89 12 12 LYS HG2 H 1.552 0.020 1 90 12 12 LYS HG3 H 1.552 0.020 1 91 12 12 LYS HD2 H 1.703 0.020 1 92 12 12 LYS HD3 H 1.703 0.020 1 93 12 12 LYS HE2 H 3.005 0.020 1 94 12 12 LYS HE3 H 3.005 0.020 1 95 12 12 LYS C C 176.635 0.3 1 96 12 12 LYS CA C 57.525 0.3 1 97 12 12 LYS CB C 32.434 0.3 1 98 12 12 LYS CG C 24.967 0.3 1 99 12 12 LYS CD C 28.662 0.3 1 100 12 12 LYS CE C 41.813 0.3 1 101 12 12 LYS N N 119.742 0.3 1 102 13 13 GLU H H 7.434 0.020 1 103 13 13 GLU HA H 4.761 0.020 1 104 13 13 GLU HB2 H 1.712 0.020 2 105 13 13 GLU HB3 H 2.125 0.020 2 106 13 13 GLU HG2 H 1.992 0.020 1 107 13 13 GLU HG3 H 1.992 0.020 1 108 13 13 GLU C C 174.445 0.3 1 109 13 13 GLU CA C 54.320 0.3 1 110 13 13 GLU CB C 31.605 0.3 1 111 13 13 GLU CG C 33.946 0.3 1 112 13 13 GLU N N 110.427 0.3 1 113 14 14 LEU H H 8.689 0.020 1 114 14 14 LEU HA H 4.586 0.020 1 115 14 14 LEU HB2 H 1.613 0.020 1 116 14 14 LEU HB3 H 1.613 0.020 1 117 14 14 LEU HG H 1.252 0.020 1 118 14 14 LEU HD1 H 0.180 0.020 1 119 14 14 LEU HD2 H 0.573 0.020 1 120 14 14 LEU C C 175.235 0.3 1 121 14 14 LEU CA C 53.113 0.3 1 122 14 14 LEU CB C 41.987 0.3 1 123 14 14 LEU CG C 26.386 0.3 1 124 14 14 LEU CD1 C 21.173 0.3 1 125 14 14 LEU CD2 C 25.115 0.3 1 126 14 14 LEU N N 119.649 0.3 1 127 15 15 GLU H H 7.612 0.020 1 128 15 15 GLU HA H 4.736 0.020 1 129 15 15 GLU HB2 H 1.796 0.020 1 130 15 15 GLU HB3 H 1.796 0.020 1 131 15 15 GLU HG2 H 2.129 0.020 1 132 15 15 GLU HG3 H 2.129 0.020 1 133 15 15 GLU C C 176.026 0.3 1 134 15 15 GLU CA C 55.278 0.3 1 135 15 15 GLU CB C 30.955 0.3 1 136 15 15 GLU CG C 35.829 0.3 1 137 15 15 GLU N N 121.605 0.3 1 138 16 16 ASN H H 8.713 0.020 1 139 16 16 ASN HA H 3.997 0.020 1 140 16 16 ASN HB2 H 2.066 0.020 2 141 16 16 ASN HB3 H 2.562 0.020 2 142 16 16 ASN HD21 H 7.267 0.020 1 143 16 16 ASN HD22 H 6.736 0.020 1 144 16 16 ASN C C 176.189 0.3 1 145 16 16 ASN CA C 55.115 0.3 1 146 16 16 ASN CB C 39.685 0.3 1 147 16 16 ASN CG C 173.836 0.3 1 148 16 16 ASN N N 124.822 0.3 1 149 16 16 ASN ND2 N 111.461 0.3 1 150 17 17 GLY H H 8.920 0.020 1 151 17 17 GLY HA2 H 4.019 0.020 2 152 17 17 GLY HA3 H 3.542 0.020 2 153 17 17 GLY C C 172.843 0.3 1 154 17 17 GLY CA C 46.103 0.3 1 155 17 17 GLY N N 113.336 0.3 1 156 18 18 LYS H H 7.727 0.020 1 157 18 18 LYS HA H 4.646 0.020 1 158 18 18 LYS HB2 H 1.470 0.020 2 159 18 18 LYS HB3 H 1.626 0.020 2 160 18 18 LYS HG2 H 1.254 0.020 2 161 18 18 LYS HG3 H 1.333 0.020 2 162 18 18 LYS HD2 H 1.615 0.020 1 163 18 18 LYS HD3 H 1.615 0.020 1 164 18 18 LYS HE2 H 2.949 0.020 1 165 18 18 LYS HE3 H 2.949 0.020 1 166 18 18 LYS C C 174.343 0.3 1 167 18 18 LYS CA C 53.776 0.3 1 168 18 18 LYS CB C 35.408 0.3 1 169 18 18 LYS CG C 24.197 0.3 1 170 18 18 LYS CD C 28.619 0.3 1 171 18 18 LYS CE C 41.941 0.3 1 172 18 18 LYS N N 120.372 0.3 1 173 19 19 LEU H H 8.458 0.020 1 174 19 19 LEU HA H 3.867 0.020 1 175 19 19 LEU HB2 H 1.316 0.020 2 176 19 19 LEU HB3 H 1.585 0.020 2 177 19 19 LEU HG H 1.122 0.020 1 178 19 19 LEU HD1 H 0.444 0.020 1 179 19 19 LEU HD2 H 0.608 0.020 1 180 19 19 LEU C C 176.655 0.3 1 181 19 19 LEU CA C 56.277 0.3 1 182 19 19 LEU CB C 42.340 0.3 1 183 19 19 LEU CG C 26.571 0.3 1 184 19 19 LEU CD1 C 24.364 0.3 1 185 19 19 LEU CD2 C 25.920 0.3 1 186 19 19 LEU N N 128.122 0.3 1 187 20 20 THR H H 8.374 0.020 1 188 20 20 THR HA H 4.532 0.020 1 189 20 20 THR HB H 3.905 0.020 1 190 20 20 THR HG2 H 1.221 0.020 1 191 20 20 THR C C 173.066 0.3 1 192 20 20 THR CA C 61.822 0.3 1 193 20 20 THR CB C 72.154 0.3 1 194 20 20 THR CG2 C 21.180 0.3 1 195 20 20 THR N N 124.210 0.3 1 196 21 21 GLN H H 8.967 0.020 1 197 21 21 GLN HA H 4.193 0.020 1 198 21 21 GLN HB2 H 2.022 0.020 4 199 21 21 GLN HB3 H 2.022 0.020 4 200 21 21 GLN HG2 H 2.022 0.020 4 201 21 21 GLN HG3 H 2.022 0.020 4 202 21 21 GLN HE21 H 7.488 0.020 1 203 21 21 GLN HE22 H 6.833 0.020 1 204 21 21 GLN C C 172.985 0.3 1 205 21 21 GLN CA C 56.677 0.3 1 206 21 21 GLN CB C 27.610 0.3 1 207 21 21 GLN CG C 33.877 0.3 1 208 21 21 GLN CD C 179.109 0.3 1 209 21 21 GLN N N 126.013 0.3 1 210 21 21 GLN NE2 N 111.051 0.3 1 211 22 22 LEU H H 8.617 0.020 1 212 22 22 LEU HA H 3.520 0.020 1 213 22 22 LEU HB2 H 0.893 0.020 1 214 22 22 LEU HB3 H 0.893 0.020 1 215 22 22 LEU HG H -0.784 0.020 1 216 22 22 LEU HD1 H 0.168 0.020 1 217 22 22 LEU HD2 H 0.437 0.020 1 218 22 22 LEU C C 175.519 0.3 1 219 22 22 LEU CA C 58.434 0.3 1 220 22 22 LEU CB C 43.617 0.3 1 221 22 22 LEU CG C 25.868 0.3 1 222 22 22 LEU CD1 C 23.684 0.3 1 223 22 22 LEU CD2 C 26.234 0.3 1 224 22 22 LEU N N 134.694 0.3 1 225 23 23 GLY H H 6.907 0.020 1 226 23 23 GLY HA2 H 4.118 0.020 2 227 23 23 GLY HA3 H 3.829 0.020 2 228 23 23 GLY C C 169.476 0.3 1 229 23 23 GLY CA C 44.726 0.3 1 230 23 23 GLY N N 99.767 0.3 1 231 24 24 GLU H H 8.872 0.020 1 232 24 24 GLU HA H 5.502 0.020 1 233 24 24 GLU HB2 H 1.773 0.020 2 234 24 24 GLU HB3 H 1.894 0.020 2 235 24 24 GLU HG2 H 1.969 0.020 1 236 24 24 GLU HG3 H 1.969 0.020 1 237 24 24 GLU C C 173.633 0.3 1 238 24 24 GLU CA C 53.852 0.3 1 239 24 24 GLU CB C 32.895 0.3 1 240 24 24 GLU CG C 35.920 0.3 1 241 24 24 GLU N N 119.854 0.3 1 242 25 25 CYS H H 9.741 0.020 1 243 25 25 CYS HA H 5.606 0.020 1 244 25 25 CYS HB2 H 2.542 0.020 1 245 25 25 CYS HB3 H 2.542 0.020 1 246 25 25 CYS C C 172.599 0.3 1 247 25 25 CYS CA C 52.288 0.3 1 248 25 25 CYS CB C 41.524 0.3 1 249 25 25 CYS N N 126.788 0.3 1 250 26 26 VAL H H 8.702 0.020 1 251 26 26 VAL HA H 5.374 0.020 1 252 26 26 VAL HB H 1.820 0.020 1 253 26 26 VAL HG1 H 0.841 0.020 4 254 26 26 VAL HG2 H 0.841 0.020 4 255 26 26 VAL C C 175.600 0.3 1 256 26 26 VAL CA C 60.300 0.3 1 257 26 26 VAL CB C 36.366 0.3 1 258 26 26 VAL CG1 C 21.014 0.3 4 259 26 26 VAL CG2 C 21.014 0.3 4 260 26 26 VAL N N 124.117 0.3 1 261 27 27 VAL H H 8.507 0.020 1 262 27 27 VAL HA H 4.061 0.020 1 263 27 27 VAL HB H 1.629 0.020 1 264 27 27 VAL HG1 H 0.841 0.020 1 265 27 27 VAL HG2 H 0.993 0.020 1 266 27 27 VAL C C 173.106 0.3 1 267 27 27 VAL CA C 61.724 0.3 1 268 27 27 VAL CB C 36.017 0.3 1 269 27 27 VAL CG1 C 23.547 0.3 1 270 27 27 VAL CG2 C 21.603 0.3 1 271 27 27 VAL N N 125.656 0.3 1 272 28 28 GLU H H 8.573 0.020 1 273 28 28 GLU HA H 4.838 0.020 1 274 28 28 GLU HB2 H 1.950 0.020 2 275 28 28 GLU HB3 H 2.267 0.020 2 276 28 28 GLU HG2 H 2.090 0.020 1 277 28 28 GLU HG3 H 2.090 0.020 1 278 28 28 GLU C C 175.256 0.3 1 279 28 28 GLU CA C 54.508 0.3 1 280 28 28 GLU CB C 33.046 0.3 1 281 28 28 GLU CG C 36.403 0.3 1 282 28 28 GLU N N 124.525 0.3 1 283 29 29 ASN H H 8.604 0.020 1 284 29 29 ASN HA H 4.076 0.020 1 285 29 29 ASN HB2 H 2.907 0.020 2 286 29 29 ASN HB3 H 3.007 0.020 2 287 29 29 ASN HD21 H 7.571 0.020 1 288 29 29 ASN HD22 H 6.937 0.020 1 289 29 29 ASN C C 172.802 0.3 1 290 29 29 ASN CA C 54.333 0.3 1 291 29 29 ASN CB C 36.669 0.3 1 292 29 29 ASN CG C 177.547 0.3 1 293 29 29 ASN N N 114.358 0.3 1 294 29 29 ASN ND2 N 114.471 0.3 1 295 30 30 ALA H H 8.660 0.020 1 296 30 30 ALA HA H 4.798 0.020 1 297 30 30 ALA HB H 1.424 0.020 1 298 30 30 ALA C C 176.716 0.3 1 299 30 30 ALA CA C 50.856 0.3 1 300 30 30 ALA CB C 22.150 0.3 1 301 30 30 ALA N N 121.058 0.3 1 302 33 33 PRO HA H 4.220 0.020 1 303 33 33 PRO HB2 H 2.136 0.020 1 304 33 33 PRO HB3 H 2.136 0.020 1 305 33 33 PRO HG2 H 1.742 0.020 1 306 33 33 PRO HG3 H 1.742 0.020 1 307 33 33 PRO HD2 H 2.788 0.020 1 308 33 33 PRO HD3 H 2.788 0.020 1 309 33 33 PRO C C 176.412 0.3 1 310 33 33 PRO CA C 63.148 0.3 1 311 33 33 PRO CB C 31.466 0.3 1 312 33 33 PRO CG C 27.598 0.3 1 313 33 33 PRO CD C 50.025 0.3 1 314 34 34 ALA H H 8.313 0.020 1 315 34 34 ALA HA H 4.247 0.020 1 316 34 34 ALA HB H 0.901 0.020 1 317 34 34 ALA C C 177.324 0.3 1 318 34 34 ALA CA C 51.162 0.3 1 319 34 34 ALA CB C 19.401 0.3 1 320 34 34 ALA N N 124.210 0.3 1 321 35 35 ASP H H 8.246 0.020 1 322 35 35 ASP HA H 4.865 0.020 1 323 35 35 ASP HB2 H 2.546 0.020 2 324 35 35 ASP HB3 H 2.422 0.020 2 325 35 35 ASP C C 174.303 0.3 1 326 35 35 ASP CA C 53.211 0.3 1 327 35 35 ASP CB C 43.094 0.3 1 328 35 35 ASP N N 121.911 0.3 1 329 36 36 LEU H H 8.409 0.020 1 330 36 36 LEU HA H 5.347 0.020 1 331 36 36 LEU HB2 H 0.900 0.020 2 332 36 36 LEU HB3 H 1.603 0.020 2 333 36 36 LEU HG H 1.335 0.020 1 334 36 36 LEU HD1 H 0.625 0.020 1 335 36 36 LEU HD2 H 0.541 0.020 1 336 36 36 LEU C C 176.554 0.3 1 337 36 36 LEU CA C 53.076 0.3 1 338 36 36 LEU CB C 42.725 0.3 1 339 36 36 LEU CG C 26.720 0.3 1 340 36 36 LEU CD1 C 26.374 0.3 1 341 36 36 LEU CD2 C 23.234 0.3 1 342 36 36 LEU N N 121.262 0.3 1 343 37 37 ILE H H 9.301 0.020 1 344 37 37 ILE HA H 4.464 0.020 1 345 37 37 ILE HB H 1.617 0.020 1 346 37 37 ILE HG12 H 1.298 0.020 2 347 37 37 ILE HG13 H 1.113 0.020 2 348 37 37 ILE HG2 H 0.924 0.020 1 349 37 37 ILE HD1 H 0.747 0.020 1 350 37 37 ILE C C 176.107 0.3 1 351 37 37 ILE CA C 59.524 0.3 1 352 37 37 ILE CB C 41.618 0.3 1 353 37 37 ILE CG1 C 27.326 0.3 1 354 37 37 ILE CG2 C 18.909 0.3 1 355 37 37 ILE CD1 C 13.262 0.3 1 356 37 37 ILE N N 123.992 0.3 1 357 38 38 TRP H H 9.714 0.020 1 358 38 38 TRP HA H 5.222 0.020 1 359 38 38 TRP HB2 H 3.145 0.020 1 360 38 38 TRP HB3 H 3.145 0.020 1 361 38 38 TRP HD1 H 7.178 0.020 1 362 38 38 TRP HE1 H 9.596 0.020 1 363 38 38 TRP HE3 H 7.420 0.020 1 364 38 38 TRP HZ2 H 7.606 0.020 1 365 38 38 TRP HZ3 H 6.627 0.020 1 366 38 38 TRP HH2 H 6.641 0.020 1 367 38 38 TRP C C 175.661 0.3 1 368 38 38 TRP CA C 56.687 0.3 1 369 38 38 TRP CB C 31.626 0.3 1 370 38 38 TRP CD1 C 131.701 0.3 1 371 38 38 TRP CE3 C 120.154 0.3 1 372 38 38 TRP CZ2 C 115.719 0.3 1 373 38 38 TRP CZ3 C 120.024 0.3 1 374 38 38 TRP CH2 C 122.873 0.3 1 375 38 38 TRP N N 130.406 0.3 1 376 38 38 TRP NE1 N 127.146 0.3 1 377 39 39 LYS H H 9.060 0.020 1 378 39 39 LYS HA H 5.147 0.020 1 379 39 39 LYS HB2 H 1.541 0.020 2 380 39 39 LYS HB3 H 1.152 0.020 2 381 39 39 LYS HG2 H 0.920 0.020 1 382 39 39 LYS HG3 H 0.920 0.020 1 383 39 39 LYS HE2 H 3.140 0.020 1 384 39 39 LYS HE3 H 3.140 0.020 1 385 39 39 LYS C C 174.384 0.3 1 386 39 39 LYS CA C 54.790 0.3 1 387 39 39 LYS CB C 37.669 0.3 1 388 39 39 LYS CG C 27.178 0.3 1 389 39 39 LYS CE C 42.158 0.3 1 390 39 39 LYS N N 119.230 0.3 1 391 40 40 LYS H H 8.585 0.020 1 392 40 40 LYS HA H 4.568 0.020 1 393 40 40 LYS HB2 H 1.658 0.020 2 394 40 40 LYS HB3 H 1.094 0.020 2 395 40 40 LYS HG2 H 1.053 0.020 1 396 40 40 LYS HG3 H 1.053 0.020 1 397 40 40 LYS HD2 H 1.269 0.020 1 398 40 40 LYS HD3 H 1.269 0.020 1 399 40 40 LYS C C 176.371 0.3 1 400 40 40 LYS CA C 53.746 0.3 1 401 40 40 LYS CB C 35.324 0.3 1 402 40 40 LYS CG C 23.468 0.3 1 403 40 40 LYS CD C 28.700 0.3 1 404 40 40 LYS CE C 41.261 0.3 1 405 40 40 LYS N N 120.465 0.3 1 406 41 41 ASN H H 9.629 0.020 1 407 41 41 ASN HA H 4.330 0.020 1 408 41 41 ASN HB2 H 2.942 0.020 2 409 41 41 ASN HB3 H 3.051 0.020 2 410 41 41 ASN HD21 H 7.728 0.020 1 411 41 41 ASN HD22 H 6.821 0.020 1 412 41 41 ASN C C 174.729 0.3 1 413 41 41 ASN CA C 54.326 0.3 1 414 41 41 ASN CB C 36.184 0.3 1 415 41 41 ASN CG C 177.344 0.3 1 416 41 41 ASN N N 128.853 0.3 1 417 41 41 ASN ND2 N 113.741 0.3 1 418 42 42 ASN H H 8.733 0.020 1 419 42 42 ASN HA H 4.118 0.020 1 420 42 42 ASN HB2 H 3.083 0.020 2 421 42 42 ASN HB3 H 2.898 0.020 2 422 42 42 ASN HD21 H 7.552 0.020 1 423 42 42 ASN HD22 H 6.924 0.020 1 424 42 42 ASN C C 173.633 0.3 1 425 42 42 ASN CA C 54.630 0.3 1 426 42 42 ASN CB C 37.906 0.3 1 427 42 42 ASN CG C 177.912 0.3 1 428 42 42 ASN N N 109.318 0.3 1 429 42 42 ASN ND2 N 113.123 0.3 1 430 43 43 GLN H H 8.105 0.020 1 431 43 43 GLN HA H 4.696 0.020 1 432 43 43 GLN HB2 H 2.164 0.020 1 433 43 43 GLN HB3 H 2.164 0.020 1 434 43 43 GLN HG2 H 2.405 0.020 1 435 43 43 GLN HG3 H 2.405 0.020 1 436 43 43 GLN HE21 H 7.810 0.020 1 437 43 43 GLN HE22 H 6.848 0.020 1 438 43 43 GLN C C 175.317 0.3 1 439 43 43 GLN CA C 54.323 0.3 1 440 43 43 GLN CB C 30.009 0.3 1 441 43 43 GLN CG C 33.307 0.3 1 442 43 43 GLN CD C 180.690 0.3 1 443 43 43 GLN N N 120.780 0.3 1 444 43 43 GLN NE2 N 112.393 0.3 1 445 44 44 THR H H 8.788 0.020 1 446 44 44 THR HA H 4.169 0.020 1 447 44 44 THR HB H 3.984 0.020 1 448 44 44 THR HG2 H 1.199 0.020 1 449 44 44 THR C C 174.262 0.3 1 450 44 44 THR CA C 65.035 0.3 1 451 44 44 THR CB C 69.168 0.3 1 452 44 44 THR CG2 C 21.941 0.3 1 453 44 44 THR N N 122.824 0.3 1 454 45 45 LEU H H 8.679 0.020 1 455 45 45 LEU HA H 4.582 0.020 1 456 45 45 LEU HB2 H 1.279 0.020 2 457 45 45 LEU HB3 H 1.839 0.020 2 458 45 45 LEU HG H 0.921 0.020 1 459 45 45 LEU C C 174.769 0.3 1 460 45 45 LEU CA C 54.052 0.3 1 461 45 45 LEU CB C 42.833 0.3 1 462 45 45 LEU N N 128.956 0.3 1 463 46 46 VAL H H 8.273 0.020 1 464 46 46 VAL HA H 4.124 0.020 1 465 46 46 VAL HB H 1.906 0.020 1 466 46 46 VAL HG1 H 0.960 0.020 1 467 46 46 VAL HG2 H 0.898 0.020 1 468 46 46 VAL C C 177.547 0.3 1 469 46 46 VAL CA C 60.877 0.3 1 470 46 46 VAL CB C 33.751 0.3 1 471 46 46 VAL CG1 C 20.889 0.3 1 472 46 46 VAL CG2 C 21.057 0.3 1 473 46 46 VAL N N 123.005 0.3 1 474 47 47 ASP H H 8.423 0.020 1 475 47 47 ASP HA H 4.336 0.020 1 476 47 47 ASP HB2 H 2.876 0.020 2 477 47 47 ASP HB3 H 2.462 0.020 2 478 47 47 ASP C C 176.554 0.3 1 479 47 47 ASP CA C 54.459 0.3 1 480 47 47 ASP CB C 42.841 0.3 1 481 47 47 ASP N N 127.510 0.3 1 482 48 48 ASP H H 9.107 0.020 1 483 48 48 ASP HA H 4.920 0.020 1 484 48 48 ASP HB2 H 3.281 0.020 2 485 48 48 ASP HB3 H 2.688 0.020 2 486 48 48 ASP C C 178.176 0.3 1 487 48 48 ASP CA C 52.135 0.3 1 488 48 48 ASP CB C 41.701 0.3 1 489 48 48 ASP N N 126.575 0.3 1 490 49 49 GLY H H 8.972 0.020 1 491 49 49 GLY HA2 H 4.132 0.020 2 492 49 49 GLY HA3 H 3.796 0.020 2 493 49 49 GLY C C 173.552 0.3 1 494 49 49 GLY CA C 46.278 0.3 1 495 49 49 GLY N N 109.855 0.3 1 496 50 50 LYS H H 8.431 0.020 1 497 50 50 LYS HA H 4.461 0.020 1 498 50 50 LYS HB2 H 1.693 0.020 2 499 50 50 LYS HB3 H 1.639 0.020 2 500 50 50 LYS HG2 H 1.417 0.020 2 501 50 50 LYS HG3 H 1.293 0.020 2 502 50 50 LYS HD2 H 1.678 0.020 1 503 50 50 LYS HD3 H 1.678 0.020 1 504 50 50 LYS HE2 H 2.979 0.020 1 505 50 50 LYS HE3 H 2.979 0.020 1 506 50 50 LYS C C 174.465 0.3 1 507 50 50 LYS CA C 58.528 0.3 1 508 50 50 LYS CB C 37.113 0.3 1 509 50 50 LYS CG C 24.643 0.3 1 510 50 50 LYS CD C 28.850 0.3 1 511 50 50 LYS CE C 41.951 0.3 1 512 50 50 LYS N N 119.334 0.3 1 513 51 51 THR H H 10.509 0.020 1 514 51 51 THR HA H 4.363 0.020 1 515 51 51 THR HB H 4.040 0.020 1 516 51 51 THR HG2 H 1.135 0.020 1 517 51 51 THR C C 174.100 0.3 1 518 51 51 THR CA C 61.893 0.3 1 519 51 51 THR CB C 70.236 0.3 1 520 51 51 THR CG2 C 21.643 0.3 1 521 51 51 THR N N 115.813 0.3 1 522 52 52 ILE H H 7.969 0.020 1 523 52 52 ILE HA H 4.561 0.020 1 524 52 52 ILE HB H 1.879 0.020 1 525 52 52 ILE HG12 H 1.068 0.020 1 526 52 52 ILE HG13 H 1.068 0.020 1 527 52 52 ILE HG2 H 0.718 0.020 1 528 52 52 ILE HD1 H 1.068 0.020 1 529 52 52 ILE C C 174.343 0.3 1 530 52 52 ILE CA C 61.263 0.3 1 531 52 52 ILE CB C 41.218 0.3 1 532 52 52 ILE CG1 C 28.208 0.3 1 533 52 52 ILE CG2 C 18.182 0.3 1 534 52 52 ILE CD1 C 15.019 0.3 1 535 52 52 ILE N N 126.157 0.3 1 536 53 53 ILE H H 8.581 0.020 1 537 53 53 ILE HA H 4.699 0.020 1 538 53 53 ILE HB H 1.487 0.020 1 539 53 53 ILE HG12 H 1.197 0.020 2 540 53 53 ILE HG13 H 1.487 0.020 2 541 53 53 ILE HG2 H 0.843 0.020 1 542 53 53 ILE HD1 H 0.588 0.020 1 543 53 53 ILE C C 175.256 0.3 1 544 53 53 ILE CA C 59.612 0.3 1 545 53 53 ILE CB C 41.342 0.3 1 546 53 53 ILE CG1 C 27.183 0.3 1 547 53 53 ILE CG2 C 17.040 0.3 1 548 53 53 ILE CD1 C 13.106 0.3 1 549 53 53 ILE N N 125.230 0.3 1 550 54 54 ILE H H 9.769 0.020 1 551 54 54 ILE HA H 5.028 0.020 1 552 54 54 ILE HB H 1.786 0.020 1 553 54 54 ILE HG12 H 1.445 0.020 1 554 54 54 ILE HG13 H 1.445 0.020 1 555 54 54 ILE HG2 H 1.064 0.020 1 556 54 54 ILE HD1 H 0.952 0.020 1 557 54 54 ILE C C 175.824 0.3 1 558 54 54 ILE CA C 60.319 0.3 1 559 54 54 ILE CB C 41.053 0.3 1 560 54 54 ILE CG1 C 29.222 0.3 1 561 54 54 ILE CG2 C 18.199 0.3 1 562 54 54 ILE CD1 C 14.115 0.3 1 563 54 54 ILE N N 131.456 0.3 1 564 55 55 THR H H 8.730 0.020 1 565 55 55 THR HA H 4.818 0.020 1 566 55 55 THR HB H 4.090 0.020 1 567 55 55 THR HG2 H 1.234 0.020 1 568 55 55 THR C C 174.019 0.3 1 569 55 55 THR CA C 60.480 0.3 1 570 55 55 THR CB C 70.738 0.3 1 571 55 55 THR CG2 C 21.387 0.3 1 572 55 55 THR N N 121.930 0.3 1 573 56 56 SER H H 9.253 0.020 1 574 56 56 SER HA H 5.893 0.020 1 575 56 56 SER HB2 H 3.863 0.020 1 576 56 56 SER HB3 H 3.863 0.020 1 577 56 56 SER C C 173.775 0.3 1 578 56 56 SER CA C 56.839 0.3 1 579 56 56 SER CB C 65.068 0.3 1 580 56 56 SER N N 123.185 0.3 1 581 57 57 THR H H 9.265 0.020 1 582 57 57 THR HA H 4.687 0.020 1 583 57 57 THR HB H 4.016 0.020 1 584 57 57 THR HG2 H 1.195 0.020 1 585 57 57 THR C C 172.924 0.3 1 586 57 57 THR CA C 61.583 0.3 1 587 57 57 THR CB C 71.996 0.3 1 588 57 57 THR CG2 C 21.249 0.3 1 589 57 57 THR N N 119.552 0.3 1 590 58 58 ILE H H 8.862 0.020 1 591 58 58 ILE HA H 5.174 0.020 1 592 58 58 ILE HB H 1.710 0.020 1 593 58 58 ILE HG12 H 1.254 0.020 1 594 58 58 ILE HG13 H 1.254 0.020 1 595 58 58 ILE HG2 H 0.880 0.020 1 596 58 58 ILE HD1 H 0.900 0.020 1 597 58 58 ILE C C 176.107 0.3 1 598 58 58 ILE CA C 60.162 0.3 1 599 58 58 ILE CB C 40.478 0.3 1 600 58 58 ILE CG1 C 28.121 0.3 1 601 58 58 ILE CG2 C 18.041 0.3 1 602 58 58 ILE CD1 C 13.919 0.3 1 603 58 58 ILE N N 127.900 0.3 1 604 59 59 THR H H 9.058 0.020 1 605 59 59 THR HA H 4.611 0.020 1 606 59 59 THR HB H 4.032 0.020 1 607 59 59 THR HG2 H 1.182 0.020 1 608 59 59 THR C C 172.964 0.3 1 609 59 59 THR CA C 60.809 0.3 1 610 59 59 THR CB C 70.582 0.3 1 611 59 59 THR CG2 C 21.249 0.3 1 612 59 59 THR N N 122.955 0.3 1 613 60 60 LYS H H 8.967 0.020 1 614 60 60 LYS HA H 4.746 0.020 1 615 60 60 LYS HB2 H 1.672 0.020 2 616 60 60 LYS HB3 H 1.607 0.020 2 617 60 60 LYS HG2 H 1.109 0.020 1 618 60 60 LYS HG3 H 1.109 0.020 1 619 60 60 LYS HD2 H 1.607 0.020 1 620 60 60 LYS HD3 H 1.607 0.020 1 621 60 60 LYS HE2 H 2.895 0.020 1 622 60 60 LYS HE3 H 2.895 0.020 1 623 60 60 LYS C C 175.337 0.3 1 624 60 60 LYS CA C 55.162 0.3 1 625 60 60 LYS CB C 34.296 0.3 1 626 60 60 LYS CG C 24.626 0.3 1 627 60 60 LYS CD C 29.185 0.3 1 628 60 60 LYS CE C 41.675 0.3 1 629 60 60 LYS N N 128.450 0.3 1 630 61 61 ASP H H 8.791 0.020 1 631 61 61 ASP HA H 4.646 0.020 1 632 61 61 ASP HB2 H 3.156 0.020 2 633 61 61 ASP HB3 H 2.552 0.020 2 634 61 61 ASP C C 177.365 0.3 1 635 61 61 ASP CA C 53.983 0.3 1 636 61 61 ASP CB C 42.757 0.3 1 637 61 61 ASP N N 128.233 0.3 1 638 62 62 LYS H H 8.922 0.020 1 639 62 62 LYS HA H 3.998 0.020 1 640 62 62 LYS HB2 H 1.884 0.020 1 641 62 62 LYS HB3 H 1.884 0.020 1 642 62 62 LYS HG2 H 1.517 0.020 1 643 62 62 LYS HG3 H 1.517 0.020 1 644 62 62 LYS HD2 H 1.709 0.020 1 645 62 62 LYS HD3 H 1.709 0.020 1 646 62 62 LYS HE2 H 3.008 0.020 1 647 62 62 LYS HE3 H 3.008 0.020 1 648 62 62 LYS C C 176.939 0.3 1 649 62 62 LYS CA C 58.568 0.3 1 650 62 62 LYS CB C 32.540 0.3 1 651 62 62 LYS CG C 25.057 0.3 1 652 62 62 LYS CD C 28.974 0.3 1 653 62 62 LYS CE C 41.712 0.3 1 654 62 62 LYS N N 126.916 0.3 1 655 63 63 ILE H H 8.592 0.020 1 656 63 63 ILE HA H 4.023 0.020 1 657 63 63 ILE HB H 2.210 0.020 1 658 63 63 ILE HG12 H 1.550 0.020 2 659 63 63 ILE HG13 H 1.292 0.020 2 660 63 63 ILE HG2 H 0.880 0.020 1 661 63 63 ILE HD1 H 0.851 0.020 1 662 63 63 ILE C C 178.277 0.3 1 663 63 63 ILE CA C 62.691 0.3 1 664 63 63 ILE CB C 36.804 0.3 1 665 63 63 ILE CG1 C 27.819 0.3 1 666 63 63 ILE CG2 C 17.156 0.3 1 667 63 63 ILE CD1 C 11.210 0.3 1 668 63 63 ILE N N 119.149 0.3 1 669 64 64 THR H H 8.362 0.020 1 670 64 64 THR HA H 4.225 0.020 1 671 64 64 THR HB H 4.275 0.020 1 672 64 64 THR HG2 H 1.249 0.020 1 673 64 64 THR C C 176.797 0.3 1 674 64 64 THR CA C 62.361 0.3 1 675 64 64 THR CB C 70.289 0.3 1 676 64 64 THR CG2 C 20.922 0.3 1 677 64 64 THR N N 109.017 0.3 1 678 65 65 GLY H H 8.151 0.020 1 679 65 65 GLY HA2 H 4.158 0.020 2 680 65 65 GLY HA3 H 3.686 0.020 2 681 65 65 GLY C C 173.431 0.3 1 682 65 65 GLY CA C 45.623 0.3 1 683 65 65 GLY N N 109.809 0.3 1 684 66 66 LEU H H 7.877 0.020 1 685 66 66 LEU HA H 4.355 0.020 1 686 66 66 LEU HB2 H 1.121 0.020 2 687 66 66 LEU HB3 H 1.830 0.020 2 688 66 66 LEU HG H 1.477 0.020 1 689 66 66 LEU HD1 H 0.777 0.020 1 690 66 66 LEU HD2 H 0.647 0.020 1 691 66 66 LEU C C 176.189 0.3 1 692 66 66 LEU CA C 54.335 0.3 1 693 66 66 LEU CB C 42.772 0.3 1 694 66 66 LEU CG C 26.242 0.3 1 695 66 66 LEU CD1 C 24.832 0.3 1 696 66 66 LEU CD2 C 22.750 0.3 1 697 66 66 LEU N N 120.261 0.3 1 698 67 67 SER H H 9.265 0.020 1 699 67 67 SER HA H 5.579 0.020 1 700 67 67 SER HB2 H 3.605 0.020 1 701 67 67 SER HB3 H 3.605 0.020 1 702 67 67 SER C C 173.694 0.3 1 703 67 67 SER CA C 58.900 0.3 1 704 67 67 SER CB C 66.480 0.3 1 705 67 67 SER N N 115.917 0.3 1 706 68 68 SER H H 9.082 0.020 1 707 68 68 SER HA H 5.566 0.020 1 708 68 68 SER HB2 H 3.865 0.020 1 709 68 68 SER HB3 H 3.865 0.020 1 710 68 68 SER C C 173.674 0.3 1 711 68 68 SER CA C 55.613 0.3 1 712 68 68 SER CB C 65.210 0.3 1 713 68 68 SER N N 118.716 0.3 1 714 69 69 THR H H 8.966 0.020 1 715 69 69 THR HA H 5.110 0.020 1 716 69 69 THR HB H 3.701 0.020 1 717 69 69 THR HG2 H 1.255 0.020 1 718 69 69 THR C C 171.849 0.3 1 719 69 69 THR CA C 60.951 0.3 1 720 69 69 THR CB C 70.157 0.3 1 721 69 69 THR CG2 C 22.613 0.3 1 722 69 69 THR N N 120.871 0.3 1 723 70 70 SER H H 8.819 0.020 1 724 70 70 SER HA H 5.621 0.020 1 725 70 70 SER HB2 H 3.674 0.020 2 726 70 70 SER HB3 H 3.775 0.020 2 727 70 70 SER C C 174.161 0.3 1 728 70 70 SER CA C 55.419 0.3 1 729 70 70 SER CB C 64.259 0.3 1 730 70 70 SER N N 120.579 0.3 1 731 71 71 SER H H 9.551 0.020 1 732 71 71 SER HA H 5.548 0.020 1 733 71 71 SER HB2 H 3.667 0.020 2 734 71 71 SER HB3 H 3.848 0.020 2 735 71 71 SER C C 174.566 0.3 1 736 71 71 SER CA C 55.911 0.3 1 737 71 71 SER CB C 64.761 0.3 1 738 71 71 SER N N 120.166 0.3 1 739 72 72 ARG H H 9.346 0.020 1 740 72 72 ARG HA H 5.111 0.020 1 741 72 72 ARG HB2 H 1.868 0.020 1 742 72 72 ARG HB3 H 1.868 0.020 1 743 72 72 ARG HG2 H 1.420 0.020 1 744 72 72 ARG HG3 H 1.420 0.020 1 745 72 72 ARG HD2 H 3.151 0.020 1 746 72 72 ARG HD3 H 3.151 0.020 1 747 72 72 ARG C C 173.877 0.3 1 748 72 72 ARG CA C 55.575 0.3 1 749 72 72 ARG CB C 32.289 0.3 1 750 72 72 ARG CG C 27.667 0.3 1 751 72 72 ARG CD C 43.368 0.3 1 752 72 72 ARG N N 130.517 0.3 1 753 73 73 LEU H H 7.901 0.020 1 754 73 73 LEU HA H 4.663 0.020 1 755 73 73 LEU HB2 H -0.789 0.020 2 756 73 73 LEU HB3 H 0.316 0.020 2 757 73 73 LEU HG H -0.155 0.020 1 758 73 73 LEU HD1 H 0.481 0.020 1 759 73 73 LEU HD2 H 0.668 0.020 1 760 73 73 LEU C C 174.891 0.3 1 761 73 73 LEU CA C 53.054 0.3 1 762 73 73 LEU CB C 41.855 0.3 1 763 73 73 LEU CG C 26.856 0.3 1 764 73 73 LEU CD1 C 24.249 0.3 1 765 73 73 LEU CD2 C 26.870 0.3 1 766 73 73 LEU N N 125.638 0.3 1 767 74 74 GLN H H 9.211 0.020 1 768 74 74 GLN HA H 4.956 0.020 1 769 74 74 GLN HB2 H 1.972 0.020 2 770 74 74 GLN HB3 H 1.645 0.020 2 771 74 74 GLN HG2 H 1.919 0.020 2 772 74 74 GLN HG3 H 2.169 0.020 2 773 74 74 GLN HE21 H 7.643 0.020 1 774 74 74 GLN HE22 H 6.771 0.020 1 775 74 74 GLN C C 172.985 0.3 1 776 74 74 GLN CA C 54.345 0.3 1 777 74 74 GLN CB C 31.141 0.3 1 778 74 74 GLN CG C 34.498 0.3 1 779 74 74 GLN CD C 179.048 0.3 1 780 74 74 GLN N N 127.095 0.3 1 781 74 74 GLN NE2 N 111.157 0.3 1 782 75 75 TYR H H 8.924 0.020 1 783 75 75 TYR HA H 4.919 0.020 1 784 75 75 TYR HB2 H 2.475 0.020 2 785 75 75 TYR HB3 H 2.169 0.020 2 786 75 75 TYR HD1 H 6.727 0.020 3 787 75 75 TYR HD2 H 6.727 0.020 3 788 75 75 TYR HE1 H 6.832 0.020 3 789 75 75 TYR HE2 H 6.832 0.020 3 790 75 75 TYR C C 173.451 0.3 1 791 75 75 TYR CA C 57.479 0.3 1 792 75 75 TYR CB C 44.988 0.3 1 793 75 75 TYR CD1 C 131.936 0.3 3 794 75 75 TYR CD2 C 131.936 0.3 3 795 75 75 TYR CE1 C 118.212 0.3 3 796 75 75 TYR CE2 C 118.212 0.3 3 797 75 75 TYR N N 122.854 0.3 1 798 76 76 THR H H 6.090 0.020 1 799 76 76 THR HA H 4.260 0.020 1 800 76 76 THR HB H 3.667 0.020 1 801 76 76 THR HG2 H 0.806 0.020 1 802 76 76 THR C C 171.241 0.3 1 803 76 76 THR CA C 61.077 0.3 1 804 76 76 THR CB C 68.275 0.3 1 805 76 76 THR CG2 C 19.595 0.3 1 806 76 76 THR N N 127.198 0.3 1 807 77 77 ALA H H 8.913 0.020 1 808 77 77 ALA HA H 4.600 0.020 1 809 77 77 ALA HB H 1.447 0.020 1 810 77 77 ALA C C 176.249 0.3 1 811 77 77 ALA CA C 51.472 0.3 1 812 77 77 ALA CB C 21.013 0.3 1 813 77 77 ALA N N 128.752 0.3 1 814 78 78 ARG H H 8.665 0.020 1 815 78 78 ARG HA H 4.956 0.020 1 816 78 78 ARG HB2 H 1.684 0.020 2 817 78 78 ARG HB3 H 2.130 0.020 2 818 78 78 ARG HG2 H 1.721 0.020 2 819 78 78 ARG HG3 H 1.634 0.020 2 820 78 78 ARG HD2 H 3.218 0.020 1 821 78 78 ARG HD3 H 3.218 0.020 1 822 78 78 ARG C C 177.750 0.3 1 823 78 78 ARG CA C 53.521 0.3 1 824 78 78 ARG CB C 33.470 0.3 1 825 78 78 ARG CG C 27.203 0.3 1 826 78 78 ARG CD C 43.312 0.3 1 827 78 78 ARG N N 118.611 0.3 1 828 79 79 LYS H H 8.606 0.020 1 829 79 79 LYS HA H 4.000 0.020 1 830 79 79 LYS HB2 H 1.913 0.020 2 831 79 79 LYS HB3 H 1.794 0.020 2 832 79 79 LYS HG2 H 1.403 0.020 1 833 79 79 LYS HG3 H 1.403 0.020 1 834 79 79 LYS HD2 H 1.610 0.020 1 835 79 79 LYS HD3 H 1.610 0.020 1 836 79 79 LYS HE2 H 3.018 0.020 1 837 79 79 LYS HE3 H 3.018 0.020 1 838 79 79 LYS C C 178.399 0.3 1 839 79 79 LYS CA C 60.163 0.3 1 840 79 79 LYS CB C 32.014 0.3 1 841 79 79 LYS CG C 24.634 0.3 1 842 79 79 LYS CD C 29.323 0.3 1 843 79 79 LYS CE C 41.645 0.3 1 844 79 79 LYS N N 121.411 0.3 1 845 80 80 GLU H H 9.186 0.020 1 846 80 80 GLU HA H 4.292 0.020 1 847 80 80 GLU HB2 H 2.155 0.020 2 848 80 80 GLU HB3 H 2.001 0.020 2 849 80 80 GLU HG2 H 2.343 0.020 1 850 80 80 GLU HG3 H 2.343 0.020 1 851 80 80 GLU C C 177.568 0.3 1 852 80 80 GLU CA C 58.427 0.3 1 853 80 80 GLU CB C 27.674 0.3 1 854 80 80 GLU CG C 36.495 0.3 1 855 80 80 GLU N N 116.541 0.3 1 856 81 81 ASP H H 8.514 0.020 1 857 81 81 ASP HA H 5.002 0.020 1 858 81 81 ASP HB2 H 3.356 0.020 2 859 81 81 ASP HB3 H 3.068 0.020 2 860 81 81 ASP C C 176.797 0.3 1 861 81 81 ASP CA C 56.217 0.3 1 862 81 81 ASP CB C 40.720 0.3 1 863 81 81 ASP N N 118.518 0.3 1 864 82 82 VAL H H 7.549 0.020 1 865 82 82 VAL HA H 4.268 0.020 1 866 82 82 VAL HB H 2.311 0.020 1 867 82 82 VAL HG1 H 1.182 0.020 1 868 82 82 VAL HG2 H 1.264 0.020 1 869 82 82 VAL C C 176.229 0.3 1 870 82 82 VAL CA C 64.741 0.3 1 871 82 82 VAL CB C 31.600 0.3 1 872 82 82 VAL CG1 C 21.068 0.3 1 873 82 82 VAL CG2 C 21.509 0.3 1 874 82 82 VAL N N 121.614 0.3 1 875 83 83 GLU H H 7.856 0.020 1 876 83 83 GLU HA H 4.539 0.020 1 877 83 83 GLU HB2 H 2.390 0.020 2 878 83 83 GLU HB3 H 1.894 0.020 2 879 83 83 GLU HG2 H 2.299 0.020 1 880 83 83 GLU HG3 H 2.299 0.020 1 881 83 83 GLU C C 176.533 0.3 1 882 83 83 GLU CA C 55.745 0.3 1 883 83 83 GLU CB C 29.710 0.3 1 884 83 83 GLU CG C 36.631 0.3 1 885 83 83 GLU N N 117.500 0.3 1 886 84 84 SER H H 7.764 0.020 1 887 84 84 SER HA H 4.885 0.020 1 888 84 84 SER HB2 H 3.193 0.020 2 889 84 84 SER HB3 H 3.963 0.020 2 890 84 84 SER C C 173.532 0.3 1 891 84 84 SER CA C 58.975 0.3 1 892 84 84 SER CB C 63.838 0.3 1 893 84 84 SER N N 116.423 0.3 1 894 85 85 GLN H H 8.272 0.020 1 895 85 85 GLN HA H 4.899 0.020 1 896 85 85 GLN HB2 H 1.846 0.020 2 897 85 85 GLN HB3 H 2.013 0.020 2 898 85 85 GLN HG2 H 2.342 0.020 1 899 85 85 GLN HG3 H 2.342 0.020 1 900 85 85 GLN HE21 H 7.465 0.020 1 901 85 85 GLN HE22 H 6.703 0.020 1 902 85 85 GLN C C 174.729 0.3 1 903 85 85 GLN CA C 54.008 0.3 1 904 85 85 GLN CB C 31.282 0.3 1 905 85 85 GLN CG C 33.233 0.3 1 906 85 85 GLN CD C 179.595 0.3 1 907 85 85 GLN N N 120.465 0.3 1 908 85 85 GLN NE2 N 111.157 0.3 1 909 86 86 PHE H H 9.870 0.020 1 910 86 86 PHE HA H 5.680 0.020 1 911 86 86 PHE HB2 H 3.126 0.020 2 912 86 86 PHE HB3 H 2.979 0.020 2 913 86 86 PHE HD1 H 7.176 0.020 3 914 86 86 PHE HD2 H 7.176 0.020 3 915 86 86 PHE HE1 H 6.683 0.020 3 916 86 86 PHE HE2 H 6.683 0.020 3 917 86 86 PHE HZ H 6.438 0.020 1 918 86 86 PHE C C 175.600 0.3 1 919 86 86 PHE CA C 56.848 0.3 1 920 86 86 PHE CB C 41.226 0.3 1 921 86 86 PHE CD1 C 132.034 0.3 3 922 86 86 PHE CD2 C 132.034 0.3 3 923 86 86 PHE CE1 C 130.587 0.3 3 924 86 86 PHE CE2 C 130.587 0.3 3 925 86 86 PHE CZ C 129.496 0.3 1 926 86 86 PHE N N 124.404 0.3 1 927 87 87 THR H H 9.074 0.020 1 928 87 87 THR HA H 4.453 0.020 1 929 87 87 THR HB H 3.983 0.020 1 930 87 87 THR HG2 H 0.978 0.020 1 931 87 87 THR C C 171.808 0.3 1 932 87 87 THR CA C 58.804 0.3 1 933 87 87 THR CB C 73.579 0.3 1 934 87 87 THR CG2 C 22.134 0.3 1 935 87 87 THR N N 108.456 0.3 1 936 88 88 CYS H H 8.398 0.020 1 937 88 88 CYS HA H 4.639 0.020 1 938 88 88 CYS HB2 H 2.069 0.020 2 939 88 88 CYS HB3 H 2.148 0.020 2 940 88 88 CYS C C 171.910 0.3 1 941 88 88 CYS CA C 52.251 0.3 1 942 88 88 CYS CB C 44.516 0.3 1 943 88 88 CYS N N 120.459 0.3 1 944 89 89 THR H H 9.190 0.020 1 945 89 89 THR HA H 5.017 0.020 1 946 89 89 THR HB H 3.810 0.020 1 947 89 89 THR HG2 H 0.975 0.020 1 948 89 89 THR CA C 61.562 0.3 1 949 89 89 THR CB C 71.059 0.3 1 950 89 89 THR CG2 C 20.523 0.3 1 951 89 89 THR N N 125.337 0.3 1 952 90 90 ALA H H 9.481 0.020 1 953 90 90 ALA HA H 4.912 0.020 1 954 90 90 ALA HB H 1.075 0.020 1 955 90 90 ALA C C 174.323 0.3 1 956 90 90 ALA CA C 49.899 0.3 1 957 90 90 ALA CB C 21.689 0.3 1 958 90 90 ALA N N 128.128 0.3 1 959 91 91 LYS HA H 4.600 0.020 1 960 91 91 LYS HB2 H 1.668 0.020 1 961 91 91 LYS HB3 H 1.668 0.020 1 962 91 91 LYS HG2 H 1.344 0.020 1 963 91 91 LYS HG3 H 1.344 0.020 1 964 91 91 LYS HD2 H 1.506 0.020 1 965 91 91 LYS HD3 H 1.506 0.020 1 966 91 91 LYS HE2 H 3.024 0.020 1 967 91 91 LYS HE3 H 3.024 0.020 1 968 91 91 LYS C C 175.459 0.3 1 969 91 91 LYS CA C 54.138 0.3 1 970 91 91 LYS CB C 33.549 0.3 1 971 91 91 LYS CG C 23.940 0.3 1 972 91 91 LYS CD C 28.564 0.3 1 973 91 91 LYS CE C 41.399 0.3 1 974 92 92 HIS H H 9.416 0.020 1 975 92 92 HIS HA H 4.901 0.020 1 976 92 92 HIS HB2 H 2.994 0.020 2 977 92 92 HIS HB3 H 2.670 0.020 2 978 92 92 HIS HD2 H 6.960 0.020 1 979 92 92 HIS HE1 H 7.340 0.020 1 980 92 92 HIS C C 175.702 0.3 1 981 92 92 HIS CA C 55.324 0.3 1 982 92 92 HIS CB C 33.942 0.3 1 983 92 92 HIS CD2 C 119.717 0.3 1 984 92 92 HIS CE1 C 136.823 0.3 1 985 92 92 HIS N N 125.960 0.3 1 986 93 93 VAL H H 8.219 0.020 1 987 93 93 VAL HA H 3.885 0.020 1 988 93 93 VAL HB H 2.020 0.020 1 989 93 93 VAL HG1 H 1.008 0.020 1 990 93 93 VAL HG2 H 0.978 0.020 1 991 93 93 VAL C C 176.614 0.3 1 992 93 93 VAL CA C 64.739 0.3 1 993 93 93 VAL CB C 31.652 0.3 1 994 93 93 VAL CG1 C 21.327 0.3 1 995 93 93 VAL CG2 C 21.076 0.3 1 996 93 93 VAL N N 120.650 0.3 1 997 94 94 MET H H 8.471 0.020 1 998 94 94 MET HA H 4.692 0.020 1 999 94 94 MET HB2 H 2.024 0.020 2 1000 94 94 MET HB3 H 2.280 0.020 2 1001 94 94 MET HG2 H 2.523 0.020 2 1002 94 94 MET HG3 H 2.614 0.020 2 1003 94 94 MET HE H 2.122 0.020 1 1004 94 94 MET C C 175.377 0.3 1 1005 94 94 MET CA C 54.499 0.3 1 1006 94 94 MET CB C 32.705 0.3 1 1007 94 94 MET CG C 32.380 0.3 1 1008 94 94 MET CE C 16.837 0.3 1 1009 94 94 MET N N 118.092 0.3 1 1010 95 95 GLY H H 7.810 0.020 1 1011 95 95 GLY HA2 H 4.069 0.020 2 1012 95 95 GLY HA3 H 4.268 0.020 2 1013 95 95 GLY C C 170.429 0.3 1 1014 95 95 GLY CA C 44.548 0.3 1 1015 95 95 GLY N N 108.668 0.3 1 1016 96 96 PRO HA H 4.560 0.020 1 1017 96 96 PRO HB2 H 2.309 0.020 1 1018 96 96 PRO HB3 H 2.309 0.020 1 1019 96 96 PRO HG2 H 1.978 0.020 1 1020 96 96 PRO HG3 H 1.978 0.020 1 1021 96 96 PRO HD2 H 3.563 0.020 1 1022 96 96 PRO HD3 H 3.563 0.020 1 1023 96 96 PRO C C 176.351 0.3 1 1024 96 96 PRO CA C 62.371 0.3 1 1025 96 96 PRO CB C 32.174 0.3 1 1026 96 96 PRO CG C 26.769 0.3 1 1027 96 96 PRO CD C 49.587 0.3 1 1028 97 97 ASP H H 8.491 0.020 1 1029 97 97 ASP HA H 4.962 0.020 1 1030 97 97 ASP HB2 H 2.370 0.020 2 1031 97 97 ASP HB3 H 2.483 0.020 2 1032 97 97 ASP C C 176.979 0.3 1 1033 97 97 ASP CA C 54.445 0.3 1 1034 97 97 ASP CB C 40.462 0.3 1 1035 97 97 ASP N N 121.003 0.3 1 1036 98 98 GLN H H 8.351 0.020 1 1037 98 98 GLN HA H 4.825 0.020 1 1038 98 98 GLN HB2 H 2.184 0.020 2 1039 98 98 GLN HB3 H 1.939 0.020 2 1040 98 98 GLN HG2 H 2.400 0.020 1 1041 98 98 GLN HG3 H 2.400 0.020 1 1042 98 98 GLN C C 173.512 0.3 1 1043 98 98 GLN CA C 54.615 0.3 1 1044 98 98 GLN CB C 33.493 0.3 1 1045 98 98 GLN CG C 34.623 0.3 1 1046 98 98 GLN N N 118.834 0.3 1 1047 99 99 VAL H H 8.907 0.020 1 1048 99 99 VAL HA H 4.745 0.020 1 1049 99 99 VAL HB H 1.886 0.020 1 1050 99 99 VAL HG1 H 1.089 0.020 1 1051 99 99 VAL HG2 H 1.089 0.020 1 1052 99 99 VAL C C 175.621 0.3 1 1053 99 99 VAL CA C 61.008 0.3 1 1054 99 99 VAL CB C 33.945 0.3 1 1055 99 99 VAL CG1 C 19.910 0.3 1 1056 99 99 VAL CG2 C 20.835 0.3 1 1057 99 99 VAL N N 124.092 0.3 1 1058 100 100 SER H H 9.031 0.020 1 1059 100 100 SER HA H 4.453 0.020 1 1060 100 100 SER HB2 H 3.767 0.020 2 1061 100 100 SER HB3 H 4.399 0.020 2 1062 100 100 SER C C 173.390 0.3 1 1063 100 100 SER CA C 58.735 0.3 1 1064 100 100 SER CB C 65.701 0.3 1 1065 100 100 SER N N 124.002 0.3 1 1066 101 101 GLU H H 8.641 0.020 1 1067 101 101 GLU HA H 4.504 0.020 1 1068 101 101 GLU HB2 H 1.984 0.020 2 1069 101 101 GLU HB3 H 2.193 0.020 2 1070 101 101 GLU HG2 H 2.433 0.020 2 1071 101 101 GLU HG3 H 2.514 0.020 2 1072 101 101 GLU C C 176.472 0.3 1 1073 101 101 GLU CA C 55.579 0.3 1 1074 101 101 GLU CB C 28.452 0.3 1 1075 101 101 GLU CG C 36.458 0.3 1 1076 101 101 GLU N N 119.334 0.3 1 1077 102 102 PRO HA H 4.929 0.020 1 1078 102 102 PRO HB2 H 1.914 0.020 1 1079 102 102 PRO HB3 H 1.914 0.020 1 1080 102 102 PRO HG2 H 2.083 0.020 1 1081 102 102 PRO HG3 H 2.083 0.020 1 1082 102 102 PRO HD2 H 3.792 0.020 1 1083 102 102 PRO HD3 H 3.792 0.020 1 1084 102 102 PRO C C 176.472 0.3 1 1085 102 102 PRO CA C 62.214 0.3 1 1086 102 102 PRO CB C 32.361 0.3 1 1087 102 102 PRO CG C 26.865 0.3 1 1088 102 102 PRO CD C 49.920 0.3 1 1089 103 103 GLU H H 9.123 0.020 1 1090 103 103 GLU HA H 4.720 0.020 1 1091 103 103 GLU HB2 H 1.668 0.020 1 1092 103 103 GLU HB3 H 1.668 0.020 1 1093 103 103 GLU HG2 H 2.243 0.020 1 1094 103 103 GLU HG3 H 2.243 0.020 1 1095 103 103 GLU C C 175.276 0.3 1 1096 103 103 GLU CA C 54.289 0.3 1 1097 103 103 GLU CB C 32.909 0.3 1 1098 103 103 GLU CG C 34.981 0.3 1 1099 103 103 GLU N N 119.018 0.3 1 1100 104 104 SER H H 8.241 0.020 1 1101 104 104 SER HA H 5.081 0.020 1 1102 104 104 SER HB2 H 3.924 0.020 2 1103 104 104 SER HB3 H 3.799 0.020 2 1104 104 104 SER C C 172.457 0.3 1 1105 104 104 SER CA C 57.022 0.3 1 1106 104 104 SER CB C 66.167 0.3 1 1107 104 104 SER N N 116.738 0.3 1 1108 105 105 PHE H H 9.701 0.020 1 1109 105 105 PHE HA H 5.009 0.020 1 1110 105 105 PHE HB2 H 2.566 0.020 2 1111 105 105 PHE HB3 H 2.928 0.020 2 1112 105 105 PHE HD1 H 7.068 0.020 3 1113 105 105 PHE HD2 H 7.068 0.020 3 1114 105 105 PHE HE1 H 7.183 0.020 3 1115 105 105 PHE HE2 H 7.183 0.020 3 1116 105 105 PHE HZ H 6.956 0.020 1 1117 105 105 PHE C C 173.593 0.3 1 1118 105 105 PHE CA C 55.898 0.3 1 1119 105 105 PHE CB C 43.270 0.3 1 1120 105 105 PHE CD1 C 131.847 0.3 3 1121 105 105 PHE CD2 C 131.847 0.3 3 1122 105 105 PHE CE1 C 131.374 0.3 3 1123 105 105 PHE CE2 C 131.374 0.3 3 1124 105 105 PHE CZ C 129.248 0.3 1 1125 105 105 PHE N N 120.579 0.3 1 1126 106 106 PRO HA H 4.708 0.020 1 1127 106 106 PRO HB2 H 2.475 0.020 1 1128 106 106 PRO HB3 H 2.475 0.020 1 1129 106 106 PRO HG2 H 2.165 0.020 2 1130 106 106 PRO HG3 H 2.352 0.020 2 1131 106 106 PRO HD2 H 4.005 0.020 2 1132 106 106 PRO HD3 H 4.035 0.020 2 1133 106 106 PRO C C 175.073 0.3 1 1134 106 106 PRO CA C 62.303 0.3 1 1135 106 106 PRO CB C 32.252 0.3 1 1136 106 106 PRO CG C 27.638 0.3 1 1137 106 106 PRO CD C 51.093 0.3 1 1138 107 107 ILE H H 8.389 0.020 1 1139 107 107 ILE HA H 4.687 0.020 1 1140 107 107 ILE HB H 1.980 0.020 1 1141 107 107 ILE HG12 H 1.481 0.020 1 1142 107 107 ILE HG13 H 1.481 0.020 1 1143 107 107 ILE HG2 H 0.511 0.020 1 1144 107 107 ILE HD1 H 0.736 0.020 1 1145 107 107 ILE C C 175.398 0.3 1 1146 107 107 ILE CA C 57.795 0.3 1 1147 107 107 ILE CB C 37.514 0.3 1 1148 107 107 ILE CG1 C 27.163 0.3 1 1149 107 107 ILE CG2 C 17.078 0.3 1 1150 107 107 ILE CD1 C 11.876 0.3 1 1151 107 107 ILE N N 120.836 0.3 1 1152 108 108 HIS H H 8.889 0.020 1 1153 108 108 HIS HA H 4.759 0.020 1 1154 108 108 HIS HB2 H 2.875 0.020 2 1155 108 108 HIS HB3 H 2.948 0.020 2 1156 108 108 HIS HD2 H 7.054 0.020 1 1157 108 108 HIS HE1 H 8.128 0.020 1 1158 108 108 HIS C C 173.208 0.3 1 1159 108 108 HIS CA C 55.008 0.3 1 1160 108 108 HIS CB C 30.959 0.3 1 1161 108 108 HIS CD2 C 120.219 0.3 1 1162 108 108 HIS CE1 C 137.050 0.3 1 1163 108 108 HIS N N 126.379 0.3 1 1164 109 109 TYR H H 8.150 0.020 1 1165 109 109 TYR HA H 4.780 0.020 1 1166 109 109 TYR HB2 H 2.964 0.020 2 1167 109 109 TYR HB3 H 2.901 0.020 2 1168 109 109 TYR HD1 H 7.078 0.020 3 1169 109 109 TYR HD2 H 7.078 0.020 3 1170 109 109 TYR HE1 H 6.727 0.020 3 1171 109 109 TYR HE2 H 6.727 0.020 3 1172 109 109 TYR C C 172.741 0.3 1 1173 109 109 TYR CA C 54.951 0.3 1 1174 109 109 TYR CB C 38.046 0.3 1 1175 109 109 TYR CD1 C 133.263 0.3 3 1176 109 109 TYR CD2 C 133.263 0.3 3 1177 109 109 TYR CE1 C 118.050 0.3 3 1178 109 109 TYR CE2 C 118.050 0.3 3 1179 109 109 TYR N N 126.453 0.3 1 1180 110 110 PRO HA H 4.429 0.020 1 1181 110 110 PRO HB2 H 2.328 0.020 1 1182 110 110 PRO HB3 H 2.328 0.020 1 1183 110 110 PRO HG2 H 2.029 0.020 1 1184 110 110 PRO HG3 H 2.029 0.020 1 1185 110 110 PRO HD2 H 3.784 0.020 2 1186 110 110 PRO HD3 H 3.740 0.020 2 1187 110 110 PRO C C 176.189 0.3 1 1188 110 110 PRO CA C 63.010 0.3 1 1189 110 110 PRO CB C 31.761 0.3 1 1190 110 110 PRO CG C 27.169 0.3 1 1191 110 110 PRO CD C 51.011 0.3 1 1192 111 111 THR H H 7.875 0.020 1 1193 111 111 THR HA H 4.143 0.020 1 1194 111 111 THR HB H 4.098 0.020 1 1195 111 111 THR HG2 H 1.194 0.020 1 1196 111 111 THR C C 179.170 0.3 1 1197 111 111 THR CA C 63.069 0.3 1 1198 111 111 THR CB C 70.581 0.3 1 1199 111 111 THR CG2 C 21.482 0.3 1 1200 111 111 THR N N 119.723 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 198 '199,200,201' '253,253,253,254,254,254' '258,259' stop_ save_