data_16955 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of calcium-bound CPV3 ; _BMRB_accession_number 16955 _BMRB_flat_file_name bmr16955.str _Entry_type original _Submission_date 2010-05-25 _Accession_date 2010-05-25 _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 Henzl Michael T . 2 Tanner John J. . 3 Tan Anmin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 642 "13C chemical shifts" 429 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-06 update BMRB 'delete the outliers of residue 95 and 102 PHE 0.00 of HE2 atoms' 2012-11-06 update BMRB 'delete the outliers of residue 91 HIS 0.00 of carbon, nitrogen, and aromatic hydrogen atoms' 2012-10-31 update BMRB 'delete the outliers residues 16, 48, 69, 75 ARG both HE and NE 0.00' 2011-05-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16945 'calcium-free CPV3' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structures of chicken parvalbumin 3 in the Ca(2+)-free and Ca(2+)-bound states.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21287610 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Henzl Michael T. . 2 Tanner John J. . 3 Tan Anmin . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 79 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 752 _Page_last 764 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calcium-bound CPV3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'calcium-bound CPV3' $ca_bound_CPV3 'calcium ion' $CA 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_ca_bound_CPV3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ca_bound_CPV3 _Molecular_mass 11972.382 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; SLTDILSPSDIAAALRDCQA PDSFSPKKFFQISGMSKKSS SQLKEIFRILDNDQSGFIEE DELKYFLQRFESGARVLTAS ETKTFLAAADHDGDGKIGAE EFQEMVQS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LEU 3 THR 4 ASP 5 ILE 6 LEU 7 SER 8 PRO 9 SER 10 ASP 11 ILE 12 ALA 13 ALA 14 ALA 15 LEU 16 ARG 17 ASP 18 CYS 19 GLN 20 ALA 21 PRO 22 ASP 23 SER 24 PHE 25 SER 26 PRO 27 LYS 28 LYS 29 PHE 30 PHE 31 GLN 32 ILE 33 SER 34 GLY 35 MET 36 SER 37 LYS 38 LYS 39 SER 40 SER 41 SER 42 GLN 43 LEU 44 LYS 45 GLU 46 ILE 47 PHE 48 ARG 49 ILE 50 LEU 51 ASP 52 ASN 53 ASP 54 GLN 55 SER 56 GLY 57 PHE 58 ILE 59 GLU 60 GLU 61 ASP 62 GLU 63 LEU 64 LYS 65 TYR 66 PHE 67 LEU 68 GLN 69 ARG 70 PHE 71 GLU 72 SER 73 GLY 74 ALA 75 ARG 76 VAL 77 LEU 78 THR 79 ALA 80 SER 81 GLU 82 THR 83 LYS 84 THR 85 PHE 86 LEU 87 ALA 88 ALA 89 ALA 90 ASP 91 HIS 92 ASP 93 GLY 94 ASP 95 GLY 96 LYS 97 ILE 98 GLY 99 ALA 100 GLU 101 GLU 102 PHE 103 GLN 104 GLU 105 MET 106 VAL 107 GLN 108 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 16945 ca-free_CPV3 100.00 108 100.00 100.00 8.41e-70 PDB 2KYC "Solution Structure Of Ca-Free Chicken Parvalbumin 3 (Cpv3)" 100.00 108 100.00 100.00 8.41e-70 PDB 2KYF "Solution Structure Of Calcium-Bound Cpv3" 100.00 108 100.00 100.00 8.41e-70 GB AAA17518 "parvalbumin 3 [Gallus gallus]" 100.00 109 99.07 99.07 4.27e-69 GB EOB00975 "Parvalbumin, thymic CPV3, partial [Anas platyrhynchos]" 92.59 101 98.00 99.00 1.10e-62 GB KFO11064 "Parvalbumin, thymic CPV3 [Balearica regulorum gibbericeps]" 100.00 109 97.22 97.22 2.58e-67 GB KFO59073 "Parvalbumin, thymic CPV3 [Corvus brachyrhynchos]" 100.00 109 97.22 98.15 4.45e-68 GB KFO79938 "Parvalbumin, thymic CPV3 [Cuculus canorus]" 100.00 109 99.07 99.07 4.27e-69 REF NP_989753 "parvalbumin, thymic CPV3 [Gallus gallus]" 100.00 109 99.07 99.07 4.27e-69 REF XP_002197013 "PREDICTED: parvalbumin, thymic CPV3 [Taeniopygia guttata]" 100.00 109 97.22 98.15 4.45e-68 REF XP_003210592 "PREDICTED: parvalbumin, thymic CPV3 [Meleagris gallopavo]" 100.00 109 99.07 99.07 4.27e-69 REF XP_005020103 "PREDICTED: parvalbumin, thymic CPV3 [Anas platyrhynchos]" 100.00 128 98.15 99.07 1.30e-68 REF XP_005145344 "PREDICTED: parvalbumin, thymic CPV3 [Melopsittacus undulatus]" 100.00 109 97.22 99.07 2.53e-68 SP P43305 "RecName: Full=Parvalbumin, thymic CPV3; AltName: Full=Parvalbumin-3" 100.00 109 99.07 99.07 4.27e-69 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ca_bound_CPV3 chicken 9031 Eukaryota Metazoa Gallus gallus 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 $ca_bound_CPV3 'recombinant technology' . Escherichia coli . pET11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.15 M NaCl, 0.01 M Mes, pH 6.0, 0.1 mM Ca2+' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ca_bound_CPV3 3.0 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' MES 10 mM 'natural abundance' $CA 0.1 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_HBCBCGCDHD_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 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' 0.165 . M pH 6.0 . pH pressure 1 . atm temperature 293 . 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 CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '2D HBCBCGCDHD' '2D HBCBCGCDCEHE' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'calcium-bound CPV3' _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 LEU HA H 3.996 0.020 1 2 2 2 LEU HB2 H 1.744 0.020 2 3 2 2 LEU HB3 H 1.520 0.020 2 4 2 2 LEU HD1 H 0.371 0.020 1 5 2 2 LEU HD2 H 0.685 0.020 1 6 2 2 LEU HG H 1.598 0.020 1 7 2 2 LEU C C 178.700 0.400 1 8 2 2 LEU CA C 58.788 0.400 1 9 2 2 LEU CB C 41.750 0.400 1 10 2 2 LEU CD1 C 25.260 0.400 1 11 2 2 LEU CD2 C 24.330 0.400 1 12 2 2 LEU CG C 27.200 0.400 1 13 3 3 THR H H 7.774 0.020 1 14 3 3 THR HA H 4.530 0.020 1 15 3 3 THR HB H 4.760 0.020 1 16 3 3 THR HG2 H 1.259 0.020 1 17 3 3 THR C C 174.800 0.400 1 18 3 3 THR CA C 63.200 0.400 1 19 3 3 THR CB C 68.100 0.400 1 20 3 3 THR CG2 C 22.300 0.400 1 21 3 3 THR N N 106.583 0.400 1 22 4 4 ASP H H 7.570 0.020 1 23 4 4 ASP HA H 4.730 0.020 1 24 4 4 ASP HB2 H 2.799 0.020 2 25 4 4 ASP HB3 H 2.794 0.020 2 26 4 4 ASP C C 176.400 0.400 1 27 4 4 ASP CA C 55.620 0.400 1 28 4 4 ASP CB C 41.520 0.400 1 29 4 4 ASP N N 118.498 0.400 1 30 5 5 ILE H H 7.448 0.020 1 31 5 5 ILE HA H 3.975 0.020 1 32 5 5 ILE HB H 1.818 0.020 1 33 5 5 ILE HD1 H 0.879 0.020 1 34 5 5 ILE HG12 H 1.040 0.020 2 35 5 5 ILE HG13 H 1.730 0.020 2 36 5 5 ILE HG2 H 0.927 0.020 1 37 5 5 ILE C C 174.400 0.400 1 38 5 5 ILE CA C 63.320 0.400 1 39 5 5 ILE CB C 41.140 0.400 1 40 5 5 ILE CD1 C 14.100 0.400 1 41 5 5 ILE CG1 C 27.770 0.400 1 42 5 5 ILE CG2 C 18.100 0.400 1 43 5 5 ILE N N 119.244 0.400 1 44 6 6 LEU H H 8.041 0.020 1 45 6 6 LEU HA H 4.705 0.020 1 46 6 6 LEU HB2 H 1.590 0.020 2 47 6 6 LEU HB3 H 1.590 0.020 2 48 6 6 LEU HD1 H 1.122 0.020 1 49 6 6 LEU HD2 H 0.859 0.020 1 50 6 6 LEU HG H 1.740 0.020 1 51 6 6 LEU C C 175.400 0.400 1 52 6 6 LEU CA C 51.830 0.400 1 53 6 6 LEU CB C 43.380 0.400 1 54 6 6 LEU CD1 C 26.600 0.400 1 55 6 6 LEU CD2 C 22.000 0.400 1 56 6 6 LEU CG C 27.400 0.400 1 57 6 6 LEU N N 117.174 0.400 1 58 7 7 SER H H 8.702 0.020 1 59 7 7 SER HA H 4.890 0.020 1 60 7 7 SER HB2 H 4.070 0.020 2 61 7 7 SER HB3 H 3.913 0.020 2 62 7 7 SER C C 175.400 0.400 1 63 7 7 SER CA C 55.180 0.400 1 64 7 7 SER CB C 63.610 0.400 1 65 7 7 SER N N 115.268 0.400 1 66 8 8 PRO HA H 4.248 0.020 1 67 8 8 PRO HB2 H 2.084 0.020 2 68 8 8 PRO HB3 H 2.493 0.020 2 69 8 8 PRO HD2 H 4.320 0.020 2 70 8 8 PRO HD3 H 4.040 0.020 2 71 8 8 PRO HG2 H 2.320 0.020 2 72 8 8 PRO HG3 H 2.320 0.020 2 73 8 8 PRO C C 179.300 0.400 1 74 8 8 PRO CA C 65.590 0.400 1 75 8 8 PRO CB C 32.410 0.400 1 76 8 8 PRO CD C 51.270 0.400 1 77 8 8 PRO CG C 27.770 0.400 1 78 9 9 SER H H 8.212 0.020 1 79 9 9 SER HA H 4.261 0.020 1 80 9 9 SER HB2 H 3.845 0.020 2 81 9 9 SER HB3 H 3.845 0.020 2 82 9 9 SER C C 177.100 0.400 1 83 9 9 SER CA C 61.310 0.400 1 84 9 9 SER CB C 62.250 0.400 1 85 9 9 SER N N 113.019 0.400 1 86 10 10 ASP H H 7.340 0.020 1 87 10 10 ASP HA H 4.475 0.020 1 88 10 10 ASP HB2 H 2.821 0.020 2 89 10 10 ASP HB3 H 3.129 0.020 2 90 10 10 ASP C C 178.400 0.400 1 91 10 10 ASP CA C 57.120 0.400 1 92 10 10 ASP CB C 39.560 0.400 1 93 10 10 ASP N N 125.331 0.400 1 94 11 11 ILE H H 8.064 0.020 1 95 11 11 ILE HA H 3.156 0.020 1 96 11 11 ILE HB H 1.927 0.020 1 97 11 11 ILE HD1 H 0.958 0.020 1 98 11 11 ILE HG12 H 0.906 0.020 2 99 11 11 ILE HG13 H 1.852 0.020 2 100 11 11 ILE HG2 H 1.044 0.020 1 101 11 11 ILE C C 177.200 0.400 1 102 11 11 ILE CA C 66.230 0.400 1 103 11 11 ILE CB C 38.520 0.400 1 104 11 11 ILE CD1 C 14.100 0.400 1 105 11 11 ILE CG1 C 29.540 0.400 1 106 11 11 ILE CG2 C 18.200 0.400 1 107 11 11 ILE N N 120.463 0.400 1 108 12 12 ALA H H 8.075 0.020 1 109 12 12 ALA HA H 4.023 0.020 1 110 12 12 ALA HB H 1.470 0.020 1 111 12 12 ALA C C 180.800 0.400 1 112 12 12 ALA CA C 55.310 0.400 1 113 12 12 ALA CB C 17.830 0.400 1 114 12 12 ALA N N 119.742 0.400 1 115 13 13 ALA H H 7.738 0.020 1 116 13 13 ALA HA H 3.975 0.020 1 117 13 13 ALA HB H 1.422 0.020 1 118 13 13 ALA C C 180.100 0.400 1 119 13 13 ALA CA C 54.990 0.400 1 120 13 13 ALA CB C 17.880 0.400 1 121 13 13 ALA N N 120.669 0.400 1 122 14 14 ALA H H 8.079 0.020 1 123 14 14 ALA HA H 3.681 0.020 1 124 14 14 ALA HB H 0.644 0.020 1 125 14 14 ALA C C 180.100 0.400 1 126 14 14 ALA CA C 55.010 0.400 1 127 14 14 ALA CB C 17.720 0.400 1 128 14 14 ALA N N 124.507 0.400 1 129 15 15 LEU H H 8.352 0.020 1 130 15 15 LEU HA H 4.227 0.020 1 131 15 15 LEU HB2 H 1.921 0.020 2 132 15 15 LEU HB3 H 1.538 0.020 2 133 15 15 LEU HD1 H 0.934 0.020 1 134 15 15 LEU HD2 H 1.027 0.020 1 135 15 15 LEU HG H 1.860 0.020 1 136 15 15 LEU C C 180.300 0.400 1 137 15 15 LEU CA C 57.470 0.400 1 138 15 15 LEU CB C 41.580 0.400 1 139 15 15 LEU CD1 C 27.600 0.400 1 140 15 15 LEU CD2 C 24.800 0.400 1 141 15 15 LEU CG C 27.510 0.400 1 142 15 15 LEU N N 118.859 0.400 1 143 16 16 ARG H H 8.237 0.020 1 144 16 16 ARG HA H 4.084 0.020 1 145 16 16 ARG HB2 H 1.893 0.020 2 146 16 16 ARG HB3 H 1.893 0.020 2 147 16 16 ARG HD2 H 3.217 0.020 2 148 16 16 ARG HD3 H 3.217 0.020 2 149 16 16 ARG HG2 H 1.770 0.020 2 150 16 16 ARG HG3 H 1.601 0.020 2 151 16 16 ARG HH11 H 7.341 0.020 2 152 16 16 ARG HH12 H 7.341 0.020 2 153 16 16 ARG HH21 H 7.202 0.020 2 154 16 16 ARG HH22 H 7.202 0.020 2 155 16 16 ARG C C 179.200 0.400 1 156 16 16 ARG CA C 59.270 0.400 1 157 16 16 ARG CB C 30.110 0.400 1 158 16 16 ARG CD C 43.400 0.400 1 159 16 16 ARG CG C 27.560 0.400 1 160 16 16 ARG N N 120.716 0.400 1 161 16 16 ARG NH1 N 114.200 0.400 1 162 16 16 ARG NH2 N 114.200 0.400 1 163 17 17 ASP H H 7.497 0.020 1 164 17 17 ASP HA H 4.446 0.020 1 165 17 17 ASP HB2 H 2.668 0.020 2 166 17 17 ASP HB3 H 2.552 0.020 2 167 17 17 ASP C C 175.900 0.400 1 168 17 17 ASP CA C 56.730 0.400 1 169 17 17 ASP CB C 43.110 0.400 1 170 17 17 ASP N N 116.941 0.400 1 171 18 18 CYS H H 7.312 0.020 1 172 18 18 CYS HA H 5.695 0.020 1 173 18 18 CYS HB2 H 3.238 0.020 2 174 18 18 CYS HB3 H 2.944 0.020 2 175 18 18 CYS C C 175.001 0.400 1 176 18 18 CYS CA C 55.100 0.400 1 177 18 18 CYS CB C 27.980 0.400 1 178 18 18 CYS N N 110.205 0.400 1 179 19 19 GLN H H 7.128 0.020 1 180 19 19 GLN HA H 4.152 0.020 1 181 19 19 GLN HB2 H 2.091 0.020 2 182 19 19 GLN HB3 H 2.276 0.020 2 183 19 19 GLN HE21 H 7.599 0.020 2 184 19 19 GLN HE22 H 6.867 0.020 2 185 19 19 GLN HG2 H 2.446 0.020 2 186 19 19 GLN HG3 H 2.552 0.020 2 187 19 19 GLN C C 176.800 0.400 1 188 19 19 GLN CA C 59.460 0.400 1 189 19 19 GLN CB C 29.190 0.400 1 190 19 19 GLN CG C 33.970 0.400 1 191 19 19 GLN N N 122.548 0.400 1 192 19 19 GLN NE2 N 111.500 0.400 1 193 20 20 ALA H H 8.319 0.020 1 194 20 20 ALA HA H 4.630 0.020 1 195 20 20 ALA HB H 1.300 0.020 1 196 20 20 ALA C C 176.300 0.400 1 197 20 20 ALA CA C 50.240 0.400 1 198 20 20 ALA CB C 17.700 0.400 1 199 20 20 ALA N N 120.944 0.400 1 200 21 21 PRO HA H 4.002 0.020 1 201 21 21 PRO HB2 H 2.207 0.020 2 202 21 21 PRO HB3 H 1.880 0.020 2 203 21 21 PRO HD2 H 3.630 0.020 2 204 21 21 PRO HD3 H 3.997 0.020 2 205 21 21 PRO HG2 H 1.990 0.020 2 206 21 21 PRO HG3 H 2.200 0.020 2 207 21 21 PRO C C 176.300 0.400 1 208 21 21 PRO CA C 64.401 0.400 1 209 21 21 PRO CB C 31.480 0.400 1 210 21 21 PRO CD C 50.490 0.400 1 211 21 21 PRO CG C 27.980 0.400 1 212 22 22 ASP H H 7.292 0.020 1 213 22 22 ASP HA H 4.507 0.020 1 214 22 22 ASP HB2 H 2.937 0.020 2 215 22 22 ASP HB3 H 2.937 0.020 2 216 22 22 ASP C C 175.300 0.400 1 217 22 22 ASP CA C 58.890 0.400 1 218 22 22 ASP CB C 38.440 0.400 1 219 22 22 ASP N N 116.024 0.400 1 220 23 23 SER H H 7.730 0.020 1 221 23 23 SER HA H 4.528 0.020 1 222 23 23 SER HB2 H 4.159 0.020 2 223 23 23 SER HB3 H 3.593 0.020 2 224 23 23 SER C C 175.500 0.400 1 225 23 23 SER CA C 59.110 0.400 1 226 23 23 SER CB C 65.240 0.400 1 227 23 23 SER N N 111.906 0.400 1 228 24 24 PHE H H 9.072 0.020 1 229 24 24 PHE HA H 4.384 0.020 1 230 24 24 PHE HB2 H 2.876 0.020 2 231 24 24 PHE HB3 H 2.876 0.020 2 232 24 24 PHE HD1 H 7.220 0.020 1 233 24 24 PHE HD2 H 7.220 0.020 1 234 24 24 PHE HE1 H 6.370 0.020 1 235 24 24 PHE HE2 H 6.370 0.020 1 236 24 24 PHE C C 174.500 0.400 1 237 24 24 PHE CA C 59.350 0.400 1 238 24 24 PHE CB C 40.170 0.400 1 239 24 24 PHE N N 124.502 0.400 1 240 25 25 SER H H 8.012 0.020 1 241 25 25 SER HA H 4.499 0.020 1 242 25 25 SER HB2 H 3.624 0.020 2 243 25 25 SER HB3 H 3.494 0.020 2 244 25 25 SER C C 172.300 0.400 1 245 25 25 SER CA C 53.180 0.400 1 246 25 25 SER CB C 63.830 0.400 1 247 25 25 SER N N 123.400 0.400 1 248 26 26 PRO HA H 2.637 0.020 1 249 26 26 PRO HB2 H 0.924 0.020 2 250 26 26 PRO HB3 H 1.252 0.020 2 251 26 26 PRO HD2 H 3.156 0.020 2 252 26 26 PRO HD3 H 3.579 0.020 2 253 26 26 PRO HG2 H 1.641 0.020 2 254 26 26 PRO HG3 H 1.102 0.020 2 255 26 26 PRO C C 175.300 0.400 1 256 26 26 PRO CA C 65.090 0.400 1 257 26 26 PRO CB C 31.480 0.400 1 258 26 26 PRO CD C 50.180 0.400 1 259 26 26 PRO CG C 26.570 0.400 1 260 27 27 LYS H H 7.784 0.020 1 261 27 27 LYS HA H 3.729 0.020 1 262 27 27 LYS HB2 H 1.655 0.020 2 263 27 27 LYS HB3 H 1.655 0.020 2 264 27 27 LYS HD2 H 1.680 0.020 2 265 27 27 LYS HD3 H 1.680 0.020 2 266 27 27 LYS HE2 H 2.965 0.020 2 267 27 27 LYS HE3 H 2.965 0.020 2 268 27 27 LYS HG2 H 1.330 0.020 2 269 27 27 LYS HG3 H 1.440 0.020 2 270 27 27 LYS C C 179.400 0.400 1 271 27 27 LYS CA C 59.570 0.400 1 272 27 27 LYS CB C 31.420 0.400 1 273 27 27 LYS CD C 28.860 0.400 1 274 27 27 LYS CE C 42.100 0.400 1 275 27 27 LYS CG C 24.900 0.400 1 276 27 27 LYS N N 112.664 0.400 1 277 28 28 LYS H H 6.902 0.020 1 278 28 28 LYS HA H 4.009 0.020 1 279 28 28 LYS HB2 H 1.705 0.020 2 280 28 28 LYS HB3 H 1.705 0.020 2 281 28 28 LYS HD2 H 1.710 0.020 2 282 28 28 LYS HD3 H 1.710 0.020 2 283 28 28 LYS HE2 H 2.950 0.020 2 284 28 28 LYS HE3 H 2.950 0.020 2 285 28 28 LYS HG2 H 1.380 0.020 2 286 28 28 LYS HG3 H 1.380 0.020 2 287 28 28 LYS C C 178.001 0.400 1 288 28 28 LYS CA C 59.080 0.400 1 289 28 28 LYS CB C 31.910 0.400 1 290 28 28 LYS CD C 28.970 0.400 1 291 28 28 LYS CE C 41.470 0.400 1 292 28 28 LYS CG C 24.540 0.400 1 293 28 28 LYS N N 118.648 0.400 1 294 29 29 PHE H H 7.735 0.020 1 295 29 29 PHE HA H 3.920 0.020 1 296 29 29 PHE HB2 H 2.685 0.020 2 297 29 29 PHE HB3 H 2.685 0.020 2 298 29 29 PHE HD1 H 6.820 0.020 1 299 29 29 PHE HD2 H 6.820 0.020 1 300 29 29 PHE HE1 H 7.169 0.020 1 301 29 29 PHE HE2 H 7.169 0.020 1 302 29 29 PHE C C 180.800 0.400 1 303 29 29 PHE CA C 61.970 0.400 1 304 29 29 PHE CB C 39.750 0.400 1 305 29 29 PHE N N 120.075 0.400 1 306 30 30 PHE H H 8.994 0.020 1 307 30 30 PHE HA H 4.657 0.020 1 308 30 30 PHE HB2 H 3.300 0.020 2 309 30 30 PHE HB3 H 3.380 0.020 2 310 30 30 PHE HD1 H 7.582 0.020 1 311 30 30 PHE HD2 H 7.582 0.020 1 312 30 30 PHE HE1 H 7.148 0.020 1 313 30 30 PHE HE2 H 7.148 0.020 1 314 30 30 PHE C C 177.400 0.400 1 315 30 30 PHE CA C 58.210 0.400 1 316 30 30 PHE CB C 37.150 0.400 1 317 30 30 PHE N N 119.851 0.400 1 318 31 31 GLN H H 7.890 0.020 1 319 31 31 GLN HA H 4.220 0.020 1 320 31 31 GLN HB2 H 2.230 0.020 2 321 31 31 GLN HB3 H 2.230 0.020 2 322 31 31 GLN HE21 H 7.493 0.020 2 323 31 31 GLN HE22 H 6.769 0.020 2 324 31 31 GLN HG2 H 2.292 0.020 2 325 31 31 GLN HG3 H 2.501 0.020 2 326 31 31 GLN C C 179.400 0.400 1 327 31 31 GLN CA C 58.670 0.400 1 328 31 31 GLN CB C 33.450 0.400 1 329 31 31 GLN CG C 33.450 0.400 1 330 31 31 GLN N N 119.213 0.400 1 331 31 31 GLN NE2 N 111.800 0.400 1 332 32 32 ILE H H 8.746 0.020 1 333 32 32 ILE HA H 3.531 0.020 1 334 32 32 ILE HB H 1.341 0.020 1 335 32 32 ILE HD1 H 0.713 0.020 1 336 32 32 ILE HG12 H 0.990 0.020 2 337 32 32 ILE HG13 H 1.770 0.020 2 338 32 32 ILE HG2 H 0.700 0.020 1 339 32 32 ILE C C 177.800 0.400 1 340 32 32 ILE CA C 65.140 0.400 1 341 32 32 ILE CB C 38.740 0.400 1 342 32 32 ILE CD1 C 13.590 0.400 1 343 32 32 ILE CG1 C 28.600 0.400 1 344 32 32 ILE CG2 C 17.350 0.400 1 345 32 32 ILE N N 121.257 0.400 1 346 33 33 SER H H 7.970 0.020 1 347 33 33 SER HA H 3.511 0.020 1 348 33 33 SER HB2 H 2.924 0.020 2 349 33 33 SER HB3 H 3.567 0.020 2 350 33 33 SER C C 173.800 0.400 1 351 33 33 SER CA C 61.050 0.400 1 352 33 33 SER CB C 63.880 0.400 1 353 33 33 SER N N 108.765 0.400 1 354 34 34 GLY H H 7.130 0.020 1 355 34 34 GLY HA2 H 3.975 0.020 2 356 34 34 GLY HA3 H 4.350 0.020 2 357 34 34 GLY C C 175.400 0.400 1 358 34 34 GLY CA C 45.300 0.400 1 359 34 34 GLY N N 107.198 0.400 1 360 35 35 MET H H 8.111 0.020 1 361 35 35 MET HA H 3.668 0.020 1 362 35 35 MET HB2 H 2.110 0.020 2 363 35 35 MET HB3 H 2.460 0.020 2 364 35 35 MET HE H 2.318 0.020 1 365 35 35 MET HG2 H 2.450 0.020 2 366 35 35 MET HG3 H 3.050 0.020 2 367 35 35 MET C C 177.001 0.400 1 368 35 35 MET CA C 60.340 0.400 1 369 35 35 MET CB C 34.810 0.400 1 370 35 35 MET CE C 17.400 0.400 1 371 35 35 MET CG C 34.590 0.400 1 372 35 35 MET N N 120.909 0.400 1 373 36 36 SER H H 7.871 0.020 1 374 36 36 SER HA H 4.060 0.020 1 375 36 36 SER HB2 H 3.700 0.020 2 376 36 36 SER HB3 H 4.120 0.020 2 377 36 36 SER C C 174.700 0.400 1 378 36 36 SER CA C 60.830 0.400 1 379 36 36 SER CB C 63.250 0.400 1 380 36 36 SER N N 108.736 0.400 1 381 37 37 LYS H H 7.017 0.020 1 382 37 37 LYS HA H 4.575 0.020 1 383 37 37 LYS HB2 H 1.720 0.020 2 384 37 37 LYS HB3 H 2.105 0.020 2 385 37 37 LYS HD2 H 1.660 0.020 2 386 37 37 LYS HD3 H 1.660 0.020 2 387 37 37 LYS HE2 H 2.994 0.020 2 388 37 37 LYS HE3 H 2.994 0.020 2 389 37 37 LYS HG2 H 1.428 0.020 2 390 37 37 LYS HG3 H 1.428 0.020 2 391 37 37 LYS C C 177.001 0.400 1 392 37 37 LYS CA C 55.200 0.400 1 393 37 37 LYS CB C 32.900 0.400 1 394 37 37 LYS CD C 28.760 0.400 1 395 37 37 LYS CE C 42.100 0.400 1 396 37 37 LYS CG C 24.640 0.400 1 397 37 37 LYS N N 118.271 0.400 1 398 38 38 LYS H H 7.351 0.020 1 399 38 38 LYS HA H 4.514 0.020 1 400 38 38 LYS HB2 H 1.968 0.020 2 401 38 38 LYS HB3 H 1.968 0.020 2 402 38 38 LYS HD2 H 1.630 0.020 2 403 38 38 LYS HD3 H 1.630 0.020 2 404 38 38 LYS HE2 H 2.820 0.020 2 405 38 38 LYS HE3 H 3.010 0.020 2 406 38 38 LYS HG2 H 1.076 0.020 2 407 38 38 LYS HG3 H 1.898 0.020 2 408 38 38 LYS C C 175.700 0.400 1 409 38 38 LYS CA C 53.650 0.400 1 410 38 38 LYS CB C 31.260 0.400 1 411 38 38 LYS CD C 26.730 0.400 1 412 38 38 LYS CE C 42.510 0.400 1 413 38 38 LYS CG C 24.120 0.400 1 414 38 38 LYS N N 118.269 0.400 1 415 39 39 SER H H 8.850 0.020 1 416 39 39 SER HA H 4.466 0.020 1 417 39 39 SER HB2 H 3.975 0.020 2 418 39 39 SER HB3 H 4.393 0.020 2 419 39 39 SER C C 175.100 0.400 1 420 39 39 SER CA C 57.090 0.400 1 421 39 39 SER CB C 65.820 0.400 1 422 39 39 SER N N 115.752 0.400 1 423 40 40 SER H H 9.050 0.020 1 424 40 40 SER HA H 3.950 0.020 1 425 40 40 SER HB2 H 3.920 0.020 2 426 40 40 SER HB3 H 3.920 0.020 2 427 40 40 SER C C 177.200 0.400 1 428 40 40 SER CA C 62.170 0.400 1 429 40 40 SER CB C 62.270 0.400 1 430 40 40 SER N N 115.670 0.400 1 431 41 41 SER H H 8.449 0.020 1 432 41 41 SER HA H 4.159 0.020 1 433 41 41 SER HB2 H 3.872 0.020 2 434 41 41 SER HB3 H 3.872 0.020 2 435 41 41 SER C C 177.600 0.400 1 436 41 41 SER CA C 61.890 0.400 1 437 41 41 SER CB C 62.210 0.400 1 438 41 41 SER N N 116.300 0.400 1 439 42 42 GLN H H 7.659 0.020 1 440 42 42 GLN HA H 4.214 0.020 1 441 42 42 GLN HB2 H 1.764 0.020 2 442 42 42 GLN HB3 H 2.521 0.020 2 443 42 42 GLN HE21 H 7.121 0.020 2 444 42 42 GLN HE22 H 7.889 0.020 2 445 42 42 GLN HG2 H 2.380 0.020 2 446 42 42 GLN HG3 H 2.380 0.020 2 447 42 42 GLN C C 178.800 0.400 1 448 42 42 GLN CA C 58.970 0.400 1 449 42 42 GLN CB C 29.350 0.400 1 450 42 42 GLN CG C 35.220 0.400 1 451 42 42 GLN N N 122.888 0.400 1 452 42 42 GLN NE2 N 113.800 0.400 1 453 43 43 LEU H H 8.738 0.020 1 454 43 43 LEU HA H 4.159 0.020 1 455 43 43 LEU HB2 H 1.293 0.020 2 456 43 43 LEU HB3 H 2.064 0.020 2 457 43 43 LEU HD1 H 0.696 0.020 1 458 43 43 LEU HD2 H 0.868 0.020 1 459 43 43 LEU HG H 1.820 0.020 1 460 43 43 LEU C C 179.200 0.400 1 461 43 43 LEU CA C 57.930 0.400 1 462 43 43 LEU CB C 41.410 0.400 1 463 43 43 LEU CD1 C 26.400 0.400 1 464 43 43 LEU CD2 C 22.820 0.400 1 465 43 43 LEU CG C 26.310 0.400 1 466 43 43 LEU N N 118.186 0.400 1 467 44 44 LYS H H 8.093 0.020 1 468 44 44 LYS HA H 4.186 0.020 1 469 44 44 LYS HB2 H 1.941 0.020 2 470 44 44 LYS HB3 H 1.941 0.020 2 471 44 44 LYS HD2 H 1.600 0.020 2 472 44 44 LYS HD3 H 1.600 0.020 2 473 44 44 LYS HE2 H 2.810 0.020 2 474 44 44 LYS HE3 H 2.810 0.020 2 475 44 44 LYS HG2 H 1.410 0.020 2 476 44 44 LYS HG3 H 1.570 0.020 2 477 44 44 LYS C C 178.700 0.400 1 478 44 44 LYS CA C 59.240 0.400 1 479 44 44 LYS CB C 31.750 0.400 1 480 44 44 LYS CD C 28.970 0.400 1 481 44 44 LYS CE C 41.790 0.400 1 482 44 44 LYS CG C 25.370 0.400 1 483 44 44 LYS N N 120.532 0.400 1 484 45 45 GLU H H 7.392 0.020 1 485 45 45 GLU HA H 4.152 0.020 1 486 45 45 GLU HB2 H 2.269 0.020 2 487 45 45 GLU HB3 H 2.098 0.020 2 488 45 45 GLU HG2 H 2.385 0.020 2 489 45 45 GLU HG3 H 2.248 0.020 2 490 45 45 GLU C C 179.200 0.400 1 491 45 45 GLU CA C 59.440 0.400 1 492 45 45 GLU CB C 28.800 0.400 1 493 45 45 GLU CG C 35.980 0.400 1 494 45 45 GLU N N 119.125 0.400 1 495 46 46 ILE H H 7.632 0.020 1 496 46 46 ILE HA H 3.531 0.020 1 497 46 46 ILE HB H 2.248 0.020 1 498 46 46 ILE HD1 H 1.046 0.020 1 499 46 46 ILE HG12 H 2.136 0.020 2 500 46 46 ILE HG13 H 0.951 0.020 2 501 46 46 ILE HG2 H 1.049 0.020 1 502 46 46 ILE C C 177.100 0.400 1 503 46 46 ILE CA C 65.770 0.400 1 504 46 46 ILE CB C 37.820 0.400 1 505 46 46 ILE CD1 C 13.590 0.400 1 506 46 46 ILE CG1 C 28.970 0.400 1 507 46 46 ILE CG2 C 16.820 0.400 1 508 46 46 ILE N N 118.798 0.400 1 509 47 47 PHE H H 8.860 0.020 1 510 47 47 PHE HA H 3.060 0.020 1 511 47 47 PHE HB2 H 2.958 0.020 2 512 47 47 PHE HB3 H 3.306 0.020 2 513 47 47 PHE HD1 H 7.260 0.020 1 514 47 47 PHE HD2 H 7.260 0.020 1 515 47 47 PHE HE1 H 6.600 0.020 1 516 47 47 PHE HE2 H 6.600 0.020 1 517 47 47 PHE C C 175.800 0.400 1 518 47 47 PHE CA C 62.630 0.400 1 519 47 47 PHE CB C 38.790 0.400 1 520 47 47 PHE N N 121.864 0.400 1 521 48 48 ARG H H 7.849 0.020 1 522 48 48 ARG HA H 3.866 0.020 1 523 48 48 ARG HB2 H 1.921 0.020 2 524 48 48 ARG HB3 H 1.921 0.020 2 525 48 48 ARG HD2 H 3.204 0.020 2 526 48 48 ARG HD3 H 3.204 0.020 2 527 48 48 ARG HG2 H 1.689 0.020 2 528 48 48 ARG HG3 H 1.689 0.020 2 529 48 48 ARG HH11 H 7.474 0.020 2 530 48 48 ARG HH12 H 7.474 0.020 2 531 48 48 ARG HH21 H 7.352 0.020 2 532 48 48 ARG HH22 H 7.352 0.020 2 533 48 48 ARG C C 178.100 0.400 1 534 48 48 ARG CA C 59.320 0.400 1 535 48 48 ARG CB C 30.280 0.400 1 536 48 48 ARG CD C 43.660 0.400 1 537 48 48 ARG CG C 27.920 0.400 1 538 48 48 ARG N N 115.304 0.400 1 539 48 48 ARG NH1 N 114.500 0.400 1 540 48 48 ARG NH2 N 114.500 0.400 1 541 49 49 ILE H H 7.168 0.020 1 542 49 49 ILE HA H 3.565 0.020 1 543 49 49 ILE HB H 1.832 0.020 1 544 49 49 ILE HD1 H 0.660 0.020 1 545 49 49 ILE HG12 H 1.035 0.020 2 546 49 49 ILE HG13 H 1.660 0.020 2 547 49 49 ILE HG2 H 0.690 0.020 1 548 49 49 ILE C C 177.200 0.400 1 549 49 49 ILE CA C 63.750 0.400 1 550 49 49 ILE CB C 38.250 0.400 1 551 49 49 ILE CD1 C 13.600 0.400 1 552 49 49 ILE CG1 C 28.910 0.400 1 553 49 49 ILE CG2 C 17.200 0.400 1 554 49 49 ILE N N 117.893 0.400 1 555 50 50 LEU H H 7.419 0.020 1 556 50 50 LEU HA H 3.763 0.020 1 557 50 50 LEU HB2 H 1.436 0.020 2 558 50 50 LEU HB3 H 0.897 0.020 2 559 50 50 LEU HD1 H 0.677 0.020 1 560 50 50 LEU HD2 H 0.757 0.020 1 561 50 50 LEU HG H 1.695 0.020 1 562 50 50 LEU C C 178.400 0.400 1 563 50 50 LEU CA C 56.570 0.400 1 564 50 50 LEU CB C 41.960 0.400 1 565 50 50 LEU CD1 C 23.600 0.400 1 566 50 50 LEU CD2 C 27.800 0.400 1 567 50 50 LEU CG C 26.780 0.400 1 568 50 50 LEU N N 118.435 0.400 1 569 51 51 ASP H H 7.687 0.020 1 570 51 51 ASP HA H 4.432 0.020 1 571 51 51 ASP HB2 H 1.293 0.020 2 572 51 51 ASP HB3 H 2.330 0.020 2 573 51 51 ASP C C 176.600 0.400 1 574 51 51 ASP CA C 51.760 0.400 1 575 51 51 ASP CB C 37.920 0.400 1 576 51 51 ASP N N 117.955 0.400 1 577 52 52 ASN H H 7.369 0.020 1 578 52 52 ASN HA H 4.166 0.020 1 579 52 52 ASN HB2 H 2.644 0.020 2 580 52 52 ASN HB3 H 2.473 0.020 2 581 52 52 ASN HD21 H 6.870 0.020 2 582 52 52 ASN HD22 H 7.940 0.020 2 583 52 52 ASN C C 175.700 0.400 1 584 52 52 ASN CA C 56.840 0.400 1 585 52 52 ASN CB C 40.650 0.400 1 586 52 52 ASN N N 123.586 0.400 1 587 52 52 ASN ND2 N 113.900 0.400 1 588 53 53 ASP H H 8.289 0.020 1 589 53 53 ASP HA H 4.534 0.020 1 590 53 53 ASP HB2 H 2.665 0.020 2 591 53 53 ASP HB3 H 3.047 0.020 2 592 53 53 ASP C C 176.200 0.400 1 593 53 53 ASP CA C 52.610 0.400 1 594 53 53 ASP CB C 39.670 0.400 1 595 53 53 ASP N N 114.414 0.400 1 596 54 54 GLN H H 7.923 0.020 1 597 54 54 GLN HA H 3.818 0.020 1 598 54 54 GLN HB2 H 2.194 0.020 2 599 54 54 GLN HB3 H 2.194 0.020 2 600 54 54 GLN HE21 H 6.685 0.020 2 601 54 54 GLN HE22 H 7.499 0.020 2 602 54 54 GLN HG2 H 2.255 0.020 2 603 54 54 GLN HG3 H 2.255 0.020 2 604 54 54 GLN C C 175.800 0.400 1 605 54 54 GLN CA C 57.090 0.400 1 606 54 54 GLN CB C 26.070 0.400 1 607 54 54 GLN CG C 34.440 0.400 1 608 54 54 GLN N N 114.845 0.400 1 609 54 54 GLN NE2 N 114.700 0.400 1 610 55 55 SER H H 8.917 0.020 1 611 55 55 SER HA H 4.343 0.020 1 612 55 55 SER HB2 H 4.220 0.020 2 613 55 55 SER HB3 H 4.220 0.020 2 614 55 55 SER C C 176.100 0.400 1 615 55 55 SER CA C 59.410 0.400 1 616 55 55 SER CB C 64.400 0.400 1 617 55 55 SER N N 116.375 0.400 1 618 56 56 GLY H H 10.491 0.020 1 619 56 56 GLY HA2 H 4.084 0.020 2 620 56 56 GLY HA3 H 3.320 0.020 2 621 56 56 GLY C C 171.400 0.400 1 622 56 56 GLY CA C 44.610 0.400 1 623 56 56 GLY N N 114.988 0.400 1 624 57 57 PHE H H 7.889 0.020 1 625 57 57 PHE HA H 5.230 0.020 1 626 57 57 PHE HB2 H 2.815 0.020 2 627 57 57 PHE HB3 H 2.473 0.020 2 628 57 57 PHE HD1 H 6.965 0.020 1 629 57 57 PHE HD2 H 6.965 0.020 1 630 57 57 PHE HE1 H 7.358 0.020 1 631 57 57 PHE HE2 H 7.358 0.020 1 632 57 57 PHE C C 174.500 0.400 1 633 57 57 PHE CA C 55.780 0.400 1 634 57 57 PHE CB C 43.930 0.400 1 635 57 57 PHE N N 113.993 0.400 1 636 58 58 ILE H H 9.916 0.020 1 637 58 58 ILE HA H 4.814 0.020 1 638 58 58 ILE HB H 1.668 0.020 1 639 58 58 ILE HD1 H 0.227 0.020 1 640 58 58 ILE HG12 H 0.071 0.020 2 641 58 58 ILE HG13 H 1.006 0.020 2 642 58 58 ILE HG2 H 0.704 0.020 1 643 58 58 ILE C C 176.700 0.400 1 644 58 58 ILE CA C 60.170 0.400 1 645 58 58 ILE CB C 38.190 0.400 1 646 58 58 ILE CD1 C 15.000 0.400 1 647 58 58 ILE CG1 C 26.050 0.400 1 648 58 58 ILE CG2 C 18.130 0.400 1 649 58 58 ILE N N 125.970 0.400 1 650 59 59 GLU H H 7.846 0.020 1 651 59 59 GLU HA H 4.528 0.020 1 652 59 59 GLU HB2 H 2.040 0.020 2 653 59 59 GLU HB3 H 2.255 0.020 2 654 59 59 GLU HG2 H 1.873 0.020 2 655 59 59 GLU HG3 H 2.630 0.020 2 656 59 59 GLU C C 177.600 0.400 1 657 59 59 GLU CA C 57.310 0.400 1 658 59 59 GLU CB C 29.400 0.400 1 659 59 59 GLU CG C 37.720 0.400 1 660 59 59 GLU N N 126.612 0.400 1 661 60 60 GLU H H 9.491 0.020 1 662 60 60 GLU HA H 3.572 0.020 1 663 60 60 GLU HB2 H 2.023 0.020 2 664 60 60 GLU HB3 H 2.023 0.020 2 665 60 60 GLU HG2 H 2.206 0.020 2 666 60 60 GLU HG3 H 2.038 0.020 2 667 60 60 GLU C C 178.100 0.400 1 668 60 60 GLU CA C 61.290 0.400 1 669 60 60 GLU CB C 29.570 0.400 1 670 60 60 GLU CG C 36.520 0.400 1 671 60 60 GLU N N 123.368 0.400 1 672 61 61 ASP H H 8.704 0.020 1 673 61 61 ASP HA H 4.302 0.020 1 674 61 61 ASP HB2 H 2.644 0.020 2 675 61 61 ASP HB3 H 2.644 0.020 2 676 61 61 ASP C C 177.600 0.400 1 677 61 61 ASP CA C 57.170 0.400 1 678 61 61 ASP CB C 40.810 0.400 1 679 61 61 ASP N N 114.870 0.400 1 680 62 62 GLU H H 7.134 0.020 1 681 62 62 GLU HA H 4.275 0.020 1 682 62 62 GLU HB2 H 2.064 0.020 2 683 62 62 GLU HB3 H 2.596 0.020 2 684 62 62 GLU HG2 H 2.414 0.020 2 685 62 62 GLU HG3 H 2.596 0.020 2 686 62 62 GLU C C 180.500 0.400 1 687 62 62 GLU CA C 57.740 0.400 1 688 62 62 GLU CB C 30.550 0.400 1 689 62 62 GLU CG C 36.990 0.400 1 690 62 62 GLU N N 115.380 0.400 1 691 63 63 LEU H H 7.907 0.020 1 692 63 63 LEU HA H 3.838 0.020 1 693 63 63 LEU HB2 H 1.627 0.020 2 694 63 63 LEU HB3 H 1.429 0.020 2 695 63 63 LEU HD1 H 0.292 0.020 1 696 63 63 LEU HD2 H 0.153 0.020 1 697 63 63 LEU HG H 1.350 0.020 1 698 63 63 LEU C C 178.001 0.400 1 699 63 63 LEU CA C 56.710 0.400 1 700 63 63 LEU CB C 41.960 0.400 1 701 63 63 LEU CD1 C 23.900 0.400 1 702 63 63 LEU CD2 C 23.800 0.400 1 703 63 63 LEU CG C 25.680 0.400 1 704 63 63 LEU N N 121.278 0.400 1 705 64 64 LYS H H 7.228 0.020 1 706 64 64 LYS HA H 3.872 0.020 1 707 64 64 LYS HB2 H 1.484 0.020 2 708 64 64 LYS HB3 H 1.620 0.020 2 709 64 64 LYS HD2 H 1.492 0.020 2 710 64 64 LYS HD3 H 1.492 0.020 2 711 64 64 LYS HE2 H 2.781 0.020 2 712 64 64 LYS HE3 H 2.781 0.020 2 713 64 64 LYS HG2 H 0.854 0.020 2 714 64 64 LYS HG3 H 0.854 0.020 2 715 64 64 LYS C C 177.600 0.400 1 716 64 64 LYS CA C 58.940 0.400 1 717 64 64 LYS CB C 31.530 0.400 1 718 64 64 LYS CD C 29.490 0.400 1 719 64 64 LYS CE C 42.100 0.400 1 720 64 64 LYS CG C 23.810 0.400 1 721 64 64 LYS N N 115.522 0.400 1 722 65 65 TYR H H 6.822 0.020 1 723 65 65 TYR HA H 4.487 0.020 1 724 65 65 TYR HB2 H 3.442 0.020 2 725 65 65 TYR HB3 H 2.508 0.020 2 726 65 65 TYR HD1 H 7.184 0.020 1 727 65 65 TYR HD2 H 7.184 0.020 1 728 65 65 TYR HE1 H 6.831 0.020 1 729 65 65 TYR HE2 H 6.831 0.020 1 730 65 65 TYR C C 174.300 0.400 1 731 65 65 TYR CA C 58.150 0.400 1 732 65 65 TYR CB C 37.970 0.400 1 733 65 65 TYR N N 116.431 0.400 1 734 66 66 PHE H H 7.682 0.020 1 735 66 66 PHE HA H 3.893 0.020 1 736 66 66 PHE HB2 H 3.558 0.020 2 737 66 66 PHE HB3 H 2.576 0.020 2 738 66 66 PHE HD1 H 6.871 0.020 1 739 66 66 PHE HD2 H 6.871 0.020 1 740 66 66 PHE HE1 H 6.590 0.020 1 741 66 66 PHE HE2 H 6.590 0.020 1 742 66 66 PHE C C 175.800 0.400 1 743 66 66 PHE CA C 62.790 0.400 1 744 66 66 PHE CB C 42.010 0.400 1 745 66 66 PHE N N 118.880 0.400 1 746 67 67 LEU H H 8.519 0.020 1 747 67 67 LEU HA H 3.886 0.020 1 748 67 67 LEU HB2 H 2.064 0.020 2 749 67 67 LEU HB3 H 1.272 0.020 2 750 67 67 LEU HD1 H 0.817 0.020 1 751 67 67 LEU HD2 H 0.632 0.020 1 752 67 67 LEU HG H 1.480 0.020 1 753 67 67 LEU C C 180.300 0.400 1 754 67 67 LEU CA C 57.510 0.400 1 755 67 67 LEU CB C 41.090 0.400 1 756 67 67 LEU CD1 C 25.700 0.400 1 757 67 67 LEU CD2 C 23.200 0.400 1 758 67 67 LEU CG C 26.500 0.400 1 759 67 67 LEU N N 112.674 0.400 1 760 68 68 GLN H H 7.328 0.020 1 761 68 68 GLN HA H 4.630 0.020 1 762 68 68 GLN HB2 H 2.068 0.020 2 763 68 68 GLN HB3 H 2.068 0.020 2 764 68 68 GLN HE21 H 7.433 0.020 2 765 68 68 GLN HE22 H 6.653 0.020 2 766 68 68 GLN HG2 H 2.378 0.020 2 767 68 68 GLN HG3 H 2.378 0.020 2 768 68 68 GLN C C 178.001 0.400 1 769 68 68 GLN CA C 56.710 0.400 1 770 68 68 GLN CB C 27.380 0.400 1 771 68 68 GLN CG C 34.800 0.400 1 772 68 68 GLN N N 116.208 0.400 1 773 68 68 GLN NE2 N 108.700 0.400 1 774 69 69 ARG H H 7.463 0.020 1 775 69 69 ARG HA H 3.893 0.020 1 776 69 69 ARG HB2 H 1.538 0.020 2 777 69 69 ARG HB3 H 1.313 0.020 2 778 69 69 ARG HD2 H 2.940 0.020 2 779 69 69 ARG HD3 H 2.940 0.020 2 780 69 69 ARG HG2 H 1.907 0.020 2 781 69 69 ARG HG3 H 1.907 0.020 2 782 69 69 ARG HH11 H 7.398 0.020 2 783 69 69 ARG HH12 H 7.398 0.020 2 784 69 69 ARG HH21 H 7.269 0.020 2 785 69 69 ARG HH22 H 7.269 0.020 2 786 69 69 ARG C C 176.200 0.400 1 787 69 69 ARG CA C 55.720 0.400 1 788 69 69 ARG CB C 27.930 0.400 1 789 69 69 ARG CD C 42.050 0.400 1 790 69 69 ARG CG C 26.050 0.400 1 791 69 69 ARG N N 117.971 0.400 1 792 69 69 ARG NH1 N 114.700 0.400 1 793 69 69 ARG NH2 N 114.700 0.400 1 794 70 70 PHE H H 7.496 0.020 1 795 70 70 PHE HA H 4.084 0.020 1 796 70 70 PHE HB2 H 3.313 0.020 2 797 70 70 PHE HB3 H 2.937 0.020 2 798 70 70 PHE HD1 H 7.300 0.020 1 799 70 70 PHE HD2 H 7.300 0.020 1 800 70 70 PHE HE1 H 6.610 0.020 1 801 70 70 PHE HE2 H 6.610 0.020 1 802 70 70 PHE C C 176.001 0.400 1 803 70 70 PHE CA C 59.760 0.400 1 804 70 70 PHE CB C 39.120 0.400 1 805 70 70 PHE N N 115.783 0.400 1 806 71 71 GLU H H 7.625 0.020 1 807 71 71 GLU HA H 4.371 0.020 1 808 71 71 GLU HB2 H 1.805 0.020 2 809 71 71 GLU HB3 H 1.941 0.020 2 810 71 71 GLU HG2 H 2.214 0.020 2 811 71 71 GLU HG3 H 2.214 0.020 2 812 71 71 GLU C C 175.700 0.400 1 813 71 71 GLU CA C 56.710 0.400 1 814 71 71 GLU CB C 33.010 0.400 1 815 71 71 GLU CG C 36.680 0.400 1 816 71 71 GLU N N 120.313 0.400 1 817 72 72 SER H H 8.774 0.020 1 818 72 72 SER HA H 4.275 0.020 1 819 72 72 SER HB2 H 3.886 0.020 2 820 72 72 SER HB3 H 3.886 0.020 2 821 72 72 SER C C 175.300 0.400 1 822 72 72 SER CA C 61.730 0.400 1 823 72 72 SER CB C 62.920 0.400 1 824 72 72 SER N N 122.457 0.400 1 825 73 73 GLY H H 8.687 0.020 1 826 73 73 GLY HA2 H 4.166 0.020 2 827 73 73 GLY HA3 H 3.722 0.020 2 828 73 73 GLY C C 174.300 0.400 1 829 73 73 GLY CA C 44.970 0.400 1 830 73 73 GLY N N 109.225 0.400 1 831 74 74 ALA H H 7.771 0.020 1 832 74 74 ALA HA H 4.323 0.020 1 833 74 74 ALA HB H 1.429 0.020 1 834 74 74 ALA C C 175.900 0.400 1 835 74 74 ALA CA C 51.820 0.400 1 836 74 74 ALA CB C 20.890 0.400 1 837 74 74 ALA N N 122.808 0.400 1 838 75 75 ARG H H 8.241 0.020 1 839 75 75 ARG HA H 4.521 0.020 1 840 75 75 ARG HB2 H 1.996 0.020 2 841 75 75 ARG HB3 H 1.798 0.020 2 842 75 75 ARG HD2 H 3.268 0.020 2 843 75 75 ARG HD3 H 3.072 0.020 2 844 75 75 ARG HE H 10.860 0.020 1 845 75 75 ARG HG2 H 1.490 0.020 2 846 75 75 ARG HG3 H 1.286 0.020 2 847 75 75 ARG HH11 H 6.550 0.020 2 848 75 75 ARG HH12 H 6.550 0.020 2 849 75 75 ARG HH21 H 6.680 0.020 2 850 75 75 ARG HH22 H 6.680 0.020 2 851 75 75 ARG C C 175.800 0.400 1 852 75 75 ARG CA C 54.820 0.400 1 853 75 75 ARG CB C 30.660 0.400 1 854 75 75 ARG CD C 42.830 0.400 1 855 75 75 ARG CG C 27.040 0.400 1 856 75 75 ARG N N 117.062 0.400 1 857 75 75 ARG NH1 N 114.800 0.400 1 858 75 75 ARG NH2 N 114.800 0.400 1 859 76 76 VAL H H 7.930 0.020 1 860 76 76 VAL HA H 4.009 0.020 1 861 76 76 VAL HB H 1.927 0.020 1 862 76 76 VAL HG1 H 0.858 0.020 1 863 76 76 VAL HG2 H 0.860 0.020 1 864 76 76 VAL C C 177.300 0.400 1 865 76 76 VAL CA C 61.650 0.400 1 866 76 76 VAL CB C 32.620 0.400 1 867 76 76 VAL CG1 C 21.720 0.400 1 868 76 76 VAL CG2 C 20.060 0.400 1 869 76 76 VAL N N 114.586 0.400 1 870 77 77 LEU H H 8.258 0.020 1 871 77 77 LEU HA H 4.473 0.020 1 872 77 77 LEU HB2 H 1.716 0.020 2 873 77 77 LEU HB3 H 1.470 0.020 2 874 77 77 LEU HD1 H 0.422 0.020 1 875 77 77 LEU HD2 H 0.234 0.020 1 876 77 77 LEU HG H 1.637 0.020 1 877 77 77 LEU C C 178.100 0.400 1 878 77 77 LEU CA C 55.120 0.400 1 879 77 77 LEU CB C 42.180 0.400 1 880 77 77 LEU CD1 C 25.700 0.400 1 881 77 77 LEU CD2 C 22.300 0.400 1 882 77 77 LEU CG C 27.510 0.400 1 883 77 77 LEU N N 123.954 0.400 1 884 78 78 THR H H 9.881 0.020 1 885 78 78 THR HA H 4.282 0.020 1 886 78 78 THR HB H 4.835 0.020 1 887 78 78 THR HG2 H 1.341 0.020 1 888 78 78 THR C C 176.001 0.400 1 889 78 78 THR CA C 60.690 0.400 1 890 78 78 THR CB C 71.060 0.400 1 891 78 78 THR CG2 C 21.930 0.400 1 892 78 78 THR N N 112.962 0.400 1 893 79 79 ALA H H 9.029 0.020 1 894 79 79 ALA HA H 4.220 0.020 1 895 79 79 ALA HB H 1.457 0.020 1 896 79 79 ALA C C 180.500 0.400 1 897 79 79 ALA CA C 55.400 0.400 1 898 79 79 ALA CB C 17.830 0.400 1 899 79 79 ALA N N 124.851 0.400 1 900 80 80 SER H H 8.441 0.020 1 901 80 80 SER HA H 4.248 0.020 1 902 80 80 SER HB2 H 3.913 0.020 2 903 80 80 SER HB3 H 3.913 0.020 2 904 80 80 SER C C 177.600 0.400 1 905 80 80 SER CA C 61.460 0.400 1 906 80 80 SER CB C 62.600 0.400 1 907 80 80 SER N N 112.817 0.400 1 908 81 81 GLU H H 8.047 0.020 1 909 81 81 GLU HA H 4.104 0.020 1 910 81 81 GLU HB2 H 2.610 0.020 2 911 81 81 GLU HB3 H 1.852 0.020 2 912 81 81 GLU HG2 H 2.820 0.020 2 913 81 81 GLU HG3 H 2.520 0.020 2 914 81 81 GLU C C 179.800 0.400 1 915 81 81 GLU CA C 59.300 0.400 1 916 81 81 GLU CB C 31.370 0.400 1 917 81 81 GLU CG C 38.240 0.400 1 918 81 81 GLU N N 123.054 0.400 1 919 82 82 THR H H 8.812 0.020 1 920 82 82 THR HA H 3.647 0.020 1 921 82 82 THR HB H 4.220 0.020 1 922 82 82 THR HG2 H 1.068 0.020 1 923 82 82 THR C C 176.200 0.400 1 924 82 82 THR CA C 67.760 0.400 1 925 82 82 THR CB C 67.800 0.400 1 926 82 82 THR CG2 C 22.350 0.400 1 927 82 82 THR N N 114.612 0.400 1 928 83 83 LYS H H 8.109 0.020 1 929 83 83 LYS HA H 3.961 0.020 1 930 83 83 LYS HB2 H 2.043 0.020 2 931 83 83 LYS HB3 H 1.921 0.020 2 932 83 83 LYS HD2 H 1.660 0.020 2 933 83 83 LYS HD3 H 1.660 0.020 2 934 83 83 LYS HE2 H 2.978 0.020 2 935 83 83 LYS HE3 H 2.978 0.020 2 936 83 83 LYS HG2 H 1.507 0.020 2 937 83 83 LYS HG3 H 1.559 0.020 2 938 83 83 LYS C C 179.800 0.400 1 939 83 83 LYS CA C 59.630 0.400 1 940 83 83 LYS CB C 32.350 0.400 1 941 83 83 LYS CD C 28.910 0.400 1 942 83 83 LYS CE C 42.050 0.400 1 943 83 83 LYS CG C 24.900 0.400 1 944 83 83 LYS N N 121.725 0.400 1 945 84 84 THR H H 8.203 0.020 1 946 84 84 THR HA H 3.961 0.020 1 947 84 84 THR HB H 4.289 0.020 1 948 84 84 THR HG2 H 1.272 0.020 1 949 84 84 THR C C 176.600 0.400 1 950 84 84 THR CA C 66.310 0.400 1 951 84 84 THR CB C 68.820 0.400 1 952 84 84 THR CG2 C 21.670 0.400 1 953 84 84 THR N N 116.251 0.400 1 954 85 85 PHE H H 8.042 0.020 1 955 85 85 PHE HA H 4.302 0.020 1 956 85 85 PHE HB2 H 3.374 0.020 2 957 85 85 PHE HB3 H 3.572 0.020 2 958 85 85 PHE HD1 H 7.130 0.020 1 959 85 85 PHE HD2 H 7.130 0.020 1 960 85 85 PHE C C 177.700 0.400 1 961 85 85 PHE CA C 58.590 0.400 1 962 85 85 PHE CB C 38.580 0.400 1 963 85 85 PHE N N 125.025 0.400 1 964 86 86 LEU H H 8.516 0.020 1 965 86 86 LEU HA H 3.777 0.020 1 966 86 86 LEU HB2 H 1.436 0.020 2 967 86 86 LEU HB3 H 1.846 0.020 2 968 86 86 LEU HD1 H 0.676 0.020 1 969 86 86 LEU HD2 H 0.762 0.020 1 970 86 86 LEU HG H 1.550 0.020 1 971 86 86 LEU C C 177.900 0.400 1 972 86 86 LEU CA C 58.990 0.400 1 973 86 86 LEU CB C 42.010 0.400 1 974 86 86 LEU CD1 C 25.360 0.400 1 975 86 86 LEU CD2 C 23.600 0.400 1 976 86 86 LEU CG C 27.140 0.400 1 977 86 86 LEU N N 119.476 0.400 1 978 87 87 ALA H H 8.207 0.020 1 979 87 87 ALA HA H 4.132 0.020 1 980 87 87 ALA HB H 1.491 0.020 1 981 87 87 ALA C C 179.900 0.400 1 982 87 87 ALA CA C 54.580 0.400 1 983 87 87 ALA CB C 18.210 0.400 1 984 87 87 ALA N N 117.838 0.400 1 985 88 88 ALA H H 7.588 0.020 1 986 88 88 ALA HA H 4.227 0.020 1 987 88 88 ALA HB H 1.538 0.020 1 988 88 88 ALA C C 178.500 0.400 1 989 88 88 ALA CA C 53.810 0.400 1 990 88 88 ALA CB C 18.980 0.400 1 991 88 88 ALA N N 117.605 0.400 1 992 89 89 ALA H H 7.777 0.020 1 993 89 89 ALA HA H 4.446 0.020 1 994 89 89 ALA HB H 1.538 0.020 1 995 89 89 ALA C C 178.500 0.400 1 996 89 89 ALA CA C 52.990 0.400 1 997 89 89 ALA CB C 22.470 0.400 1 998 89 89 ALA N N 117.837 0.400 1 999 90 90 ASP H H 8.351 0.020 1 1000 90 90 ASP HA H 4.657 0.020 1 1001 90 90 ASP HB2 H 2.862 0.020 2 1002 90 90 ASP HB3 H 2.310 0.020 2 1003 90 90 ASP C C 176.400 0.400 1 1004 90 90 ASP CA C 54.090 0.400 1 1005 90 90 ASP CB C 39.780 0.400 1 1006 90 90 ASP N N 116.121 0.400 1 1007 91 91 HIS H H 8.507 0.020 1 1008 91 91 HIS HA H 4.650 0.020 1 1009 91 91 HIS HB2 H 3.325 0.020 2 1010 91 91 HIS HB3 H 3.377 0.020 2 1011 91 91 HIS HD2 H 7.255 0.020 1 1012 91 91 HIS C C 176.200 0.400 1 1013 91 91 HIS CA C 56.870 0.400 1 1014 91 91 HIS CB C 30.110 0.400 1 1015 91 91 HIS N N 126.351 0.400 1 1016 92 92 ASP H H 8.590 0.020 1 1017 92 92 ASP HA H 4.630 0.020 1 1018 92 92 ASP HB2 H 3.081 0.020 2 1019 92 92 ASP HB3 H 2.630 0.020 2 1020 92 92 ASP C C 178.100 0.400 1 1021 92 92 ASP CA C 53.400 0.400 1 1022 92 92 ASP CB C 39.780 0.400 1 1023 92 92 ASP N N 116.226 0.400 1 1024 93 93 GLY H H 7.639 0.020 1 1025 93 93 GLY HA2 H 3.818 0.020 2 1026 93 93 GLY HA3 H 3.913 0.020 2 1027 93 93 GLY C C 175.001 0.400 1 1028 93 93 GLY CA C 47.450 0.400 1 1029 93 93 GLY N N 108.464 0.400 1 1030 94 94 ASP H H 8.341 0.020 1 1031 94 94 ASP HA H 4.466 0.020 1 1032 94 94 ASP HB2 H 2.842 0.020 2 1033 94 94 ASP HB3 H 2.430 0.020 2 1034 94 94 ASP C C 177.600 0.400 1 1035 94 94 ASP CA C 53.400 0.400 1 1036 94 94 ASP CB C 40.210 0.400 1 1037 94 94 ASP N N 120.318 0.400 1 1038 95 95 GLY H H 10.117 0.020 1 1039 95 95 GLY HA2 H 3.456 0.020 2 1040 95 95 GLY HA3 H 4.010 0.020 2 1041 95 95 GLY C C 172.600 0.400 1 1042 95 95 GLY CA C 45.980 0.400 1 1043 95 95 GLY N N 112.269 0.400 1 1044 96 96 LYS H H 7.920 0.020 1 1045 96 96 LYS HA H 4.739 0.020 1 1046 96 96 LYS HB2 H 1.488 0.020 2 1047 96 96 LYS HB3 H 1.655 0.020 2 1048 96 96 LYS HD2 H 1.144 0.020 2 1049 96 96 LYS HD3 H 0.796 0.020 2 1050 96 96 LYS HE2 H 2.003 0.020 2 1051 96 96 LYS HE3 H 2.003 0.020 2 1052 96 96 LYS HG2 H 0.980 0.020 2 1053 96 96 LYS HG3 H 0.810 0.020 2 1054 96 96 LYS C C 174.800 0.400 1 1055 96 96 LYS CA C 53.980 0.400 1 1056 96 96 LYS CB C 36.280 0.400 1 1057 96 96 LYS CD C 29.540 0.400 1 1058 96 96 LYS CE C 41.520 0.400 1 1059 96 96 LYS CG C 23.080 0.400 1 1060 96 96 LYS N N 116.222 0.400 1 1061 97 97 ILE H H 8.848 0.020 1 1062 97 97 ILE HA H 4.985 0.020 1 1063 97 97 ILE HB H 2.071 0.020 1 1064 97 97 ILE HD1 H 0.655 0.020 1 1065 97 97 ILE HG12 H 0.749 0.020 2 1066 97 97 ILE HG13 H 1.547 0.020 2 1067 97 97 ILE HG2 H 1.238 0.020 1 1068 97 97 ILE C C 176.400 0.400 1 1069 97 97 ILE CA C 60.640 0.400 1 1070 97 97 ILE CB C 39.780 0.400 1 1071 97 97 ILE CD1 C 14.920 0.400 1 1072 97 97 ILE CG1 C 26.880 0.400 1 1073 97 97 ILE CG2 C 17.970 0.400 1 1074 97 97 ILE N N 122.534 0.400 1 1075 98 98 GLY H H 9.857 0.020 1 1076 98 98 GLY HA2 H 4.766 0.020 2 1077 98 98 GLY HA3 H 4.139 0.020 2 1078 98 98 GLY C C 174.300 0.400 1 1079 98 98 GLY CA C 44.310 0.400 1 1080 98 98 GLY N N 116.976 0.400 1 1081 99 99 ALA H H 8.545 0.020 1 1082 99 99 ALA HA H 2.630 0.020 1 1083 99 99 ALA HB H 0.651 0.020 1 1084 99 99 ALA C C 180.500 0.400 1 1085 99 99 ALA CA C 56.000 0.400 1 1086 99 99 ALA CB C 17.830 0.400 1 1087 99 99 ALA N N 123.478 0.400 1 1088 100 100 GLU H H 8.634 0.020 1 1089 100 100 GLU HA H 4.002 0.020 1 1090 100 100 GLU HB2 H 2.028 0.020 2 1091 100 100 GLU HB3 H 2.028 0.020 2 1092 100 100 GLU HG2 H 2.211 0.020 2 1093 100 100 GLU HG3 H 2.370 0.020 2 1094 100 100 GLU C C 179.200 0.400 1 1095 100 100 GLU CA C 59.860 0.400 1 1096 100 100 GLU CB C 27.910 0.400 1 1097 100 100 GLU CG C 36.850 0.400 1 1098 100 100 GLU N N 117.812 0.400 1 1099 101 101 GLU H H 7.674 0.020 1 1100 101 101 GLU HA H 4.009 0.020 1 1101 101 101 GLU HB2 H 2.023 0.020 2 1102 101 101 GLU HB3 H 2.023 0.020 2 1103 101 101 GLU HG2 H 2.220 0.020 2 1104 101 101 GLU HG3 H 2.370 0.020 2 1105 101 101 GLU C C 180.000 0.400 1 1106 101 101 GLU CA C 59.870 0.400 1 1107 101 101 GLU CB C 27.980 0.400 1 1108 101 101 GLU CG C 36.830 0.400 1 1109 101 101 GLU N N 120.408 0.400 1 1110 102 102 PHE H H 8.710 0.020 1 1111 102 102 PHE HA H 4.002 0.020 1 1112 102 102 PHE HB2 H 3.231 0.020 2 1113 102 102 PHE HB3 H 3.231 0.020 2 1114 102 102 PHE HD1 H 7.230 0.020 1 1115 102 102 PHE HD2 H 7.230 0.020 1 1116 102 102 PHE C C 175.300 0.400 1 1117 102 102 PHE CA C 62.060 0.400 1 1118 102 102 PHE CB C 39.830 0.400 1 1119 102 102 PHE N N 120.204 0.400 1 1120 103 103 GLN H H 7.969 0.020 1 1121 103 103 GLN HA H 3.415 0.020 1 1122 103 103 GLN HB2 H 2.139 0.020 2 1123 103 103 GLN HB3 H 2.139 0.020 2 1124 103 103 GLN HE21 H 6.950 0.020 2 1125 103 103 GLN HE22 H 7.346 0.020 2 1126 103 103 GLN HG2 H 2.151 0.020 2 1127 103 103 GLN HG3 H 2.151 0.020 2 1128 103 103 GLN C C 177.001 0.400 1 1129 103 103 GLN CA C 59.820 0.400 1 1130 103 103 GLN CB C 28.090 0.400 1 1131 103 103 GLN CG C 33.340 0.400 1 1132 103 103 GLN N N 117.609 0.400 1 1133 103 103 GLN NE2 N 111.300 0.400 1 1134 104 104 GLU H H 8.087 0.020 1 1135 104 104 GLU HA H 3.941 0.020 1 1136 104 104 GLU HB2 H 2.009 0.020 2 1137 104 104 GLU HB3 H 2.009 0.020 2 1138 104 104 GLU HG2 H 2.220 0.020 2 1139 104 104 GLU HG3 H 2.360 0.020 2 1140 104 104 GLU C C 178.900 0.400 1 1141 104 104 GLU CA C 58.940 0.400 1 1142 104 104 GLU CB C 29.460 0.400 1 1143 104 104 GLU CG C 36.260 0.400 1 1144 104 104 GLU N N 116.692 0.400 1 1145 105 105 MET H H 7.832 0.020 1 1146 105 105 MET HA H 4.166 0.020 1 1147 105 105 MET HB2 H 2.255 0.020 2 1148 105 105 MET HB3 H 2.125 0.020 2 1149 105 105 MET HE H 2.013 0.020 1 1150 105 105 MET HG2 H 2.632 0.020 2 1151 105 105 MET HG3 H 2.632 0.020 2 1152 105 105 MET C C 177.900 0.400 1 1153 105 105 MET CA C 58.210 0.400 1 1154 105 105 MET CB C 31.860 0.400 1 1155 105 105 MET CE C 18.700 0.400 1 1156 105 105 MET CG C 32.720 0.400 1 1157 105 105 MET N N 118.344 0.400 1 1158 106 106 VAL H H 7.625 0.020 1 1159 106 106 VAL HA H 2.965 0.020 1 1160 106 106 VAL HB H 1.347 0.020 1 1161 106 106 VAL HG1 H 0.291 0.020 1 1162 106 106 VAL HG2 H 0.688 0.020 1 1163 106 106 VAL C C 177.200 0.400 1 1164 106 106 VAL CA C 64.920 0.400 1 1165 106 106 VAL CB C 31.150 0.400 1 1166 106 106 VAL CG1 C 23.820 0.400 1 1167 106 106 VAL CG2 C 21.400 0.400 1 1168 106 106 VAL N N 118.321 0.400 1 1169 107 107 GLN H H 7.590 0.020 1 1170 107 107 GLN HA H 4.268 0.020 1 1171 107 107 GLN HB2 H 2.098 0.020 2 1172 107 107 GLN HB3 H 1.948 0.020 2 1173 107 107 GLN HE21 H 7.216 0.020 2 1174 107 107 GLN HE22 H 6.659 0.020 2 1175 107 107 GLN HG2 H 2.228 0.020 2 1176 107 107 GLN HG3 H 2.398 0.020 2 1177 107 107 GLN C C 175.900 0.400 1 1178 107 107 GLN CA C 56.730 0.400 1 1179 107 107 GLN CB C 28.970 0.400 1 1180 107 107 GLN CG C 34.800 0.400 1 1181 107 107 GLN N N 114.806 0.400 1 1182 107 107 GLN NE2 N 110.200 0.400 1 1183 108 108 SER H H 7.468 0.020 1 1184 108 108 SER HA H 4.233 0.020 1 1185 108 108 SER HB2 H 3.960 0.020 2 1186 108 108 SER HB3 H 3.960 0.020 2 1187 108 108 SER C C 179.200 0.400 1 1188 108 108 SER CA C 60.880 0.400 1 1189 108 108 SER CB C 64.980 0.400 1 1190 108 108 SER N N 120.561 0.400 1 stop_ save_