data_19783 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the fourth constant immunoglobulin domain of nurse shark IgNAR ; _BMRB_accession_number 19783 _BMRB_flat_file_name bmr19783.str _Entry_type original _Submission_date 2014-02-10 _Accession_date 2014-02-10 _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 Hennig Janosch . . 2 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 578 "13C chemical shifts" 394 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-30 original author . stop_ _Original_release_date 2014-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structural analysis of shark IgNAR antibodies reveals evolutionary principles of immunoglobulins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24830426 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feige Matthias J. . 2 Griwert Melissa A. . 3 Marcinowski Moritz . . 4 Hennig Janosch . . 5 Behnke Julia . . 6 Auslinder David . . 7 Herold Eva M. . 8 Peschek Jirka . . 9 Castro Caitlin D. . 10 Flajnik Martin F. . 11 Hendershot Linda M. . 12 Sattler Michael . . 13 Groll Michael . . 14 Buchner Johannes . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 111 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8155 _Page_last 8160 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'fourth constant immunoglobulin domain of nurse shark IgNAR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Fourth counstant immunoglobulin domain of IgNAR' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11832.534 _Mol_thiol_state 'all disfulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MGRQTDISVSLLKPPFEEIW TQQTATIVCEIVYSDLENIK VFWQVNGVERKKGVETQNPE WSGSKSTIVSKLKVMASEWD SGTEYVCLVEDSELPTPVKA SIRKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ARG 4 GLN 5 THR 6 ASP 7 ILE 8 SER 9 VAL 10 SER 11 LEU 12 LEU 13 LYS 14 PRO 15 PRO 16 PHE 17 GLU 18 GLU 19 ILE 20 TRP 21 THR 22 GLN 23 GLN 24 THR 25 ALA 26 THR 27 ILE 28 VAL 29 CYS 30 GLU 31 ILE 32 VAL 33 TYR 34 SER 35 ASP 36 LEU 37 GLU 38 ASN 39 ILE 40 LYS 41 VAL 42 PHE 43 TRP 44 GLN 45 VAL 46 ASN 47 GLY 48 VAL 49 GLU 50 ARG 51 LYS 52 LYS 53 GLY 54 VAL 55 GLU 56 THR 57 GLN 58 ASN 59 PRO 60 GLU 61 TRP 62 SER 63 GLY 64 SER 65 LYS 66 SER 67 THR 68 ILE 69 VAL 70 SER 71 LYS 72 LEU 73 LYS 74 VAL 75 MET 76 ALA 77 SER 78 GLU 79 TRP 80 ASP 81 SER 82 GLY 83 THR 84 GLU 85 TYR 86 VAL 87 CYS 88 LEU 89 VAL 90 GLU 91 ASP 92 SER 93 GLU 94 LEU 95 PRO 96 THR 97 PRO 98 VAL 99 LYS 100 ALA 101 SER 102 ILE 103 ARG 104 LYS 105 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MKL "Solution Structure Of The Fourth Constant Immunoglobulin Domain Of Nurse Shark Ignar" 100.00 105 100.00 100.00 1.26e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Nurse shark' 7801 Eukaryota Metazoa Ginglymostoma cirratum 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 $entity 'recombinant technology' . Escherichia coli 'BL21 star DE3' pET28a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 300 500 '[U-100% 13C; U-100% 15N]' 'sodium chloride' 137 mM . . 'natural abundance' 'potassium chloride' 2.7 mM . . 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'potassium phosphate' 2 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 300 500 '[U-10% 13C]' 'sodium chloride' 137 mM . . 'natural abundance' 'potassium chloride' 2.7 mM . . 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'potassium phosphate' 2 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' 'sodium azide' 90 % . . 'natural abundance' 'sodium azide' 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . uM 300 500 '[U-100% 13C; U-100% 15N]' 'sodium chloride' 137 mM . . 'natural abundance' 'potassium chloride' 2.7 mM . . 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'potassium phosphate' 2 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' 'Pf1 phage' 10 mg/mL . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'water refinement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . pH pressure 1 . atm temperature 298 . 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 'Fourth counstant immunoglobulin domain of IgNAR' _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 GLY HA2 H 3.821 0.020 2 2 2 2 GLY HA3 H 3.799 0.020 2 3 2 2 GLY CA C 43.533 0.3 1 4 3 3 ARG HA H 4.368 0.020 1 5 3 3 ARG HB2 H 1.751 0.020 2 6 3 3 ARG HB3 H 1.751 0.020 2 7 3 3 ARG HG2 H 1.737 0.020 2 8 3 3 ARG HG3 H 1.605 0.020 2 9 3 3 ARG HD2 H 3.168 0.020 1 10 3 3 ARG HD3 H 3.168 0.020 1 11 3 3 ARG CA C 56.394 0.3 1 12 3 3 ARG CB C 31.358 0.3 1 13 3 3 ARG CG C 27.207 0.3 1 14 3 3 ARG CD C 43.391 0.3 1 15 4 4 GLN H H 8.899 0.020 1 16 4 4 GLN HA H 4.393 0.020 1 17 4 4 GLN HB2 H 2.097 0.020 2 18 4 4 GLN HB3 H 2.000 0.020 2 19 4 4 GLN HG2 H 2.327 0.020 1 20 4 4 GLN HG3 H 2.327 0.020 1 21 4 4 GLN HE21 H 7.390 0.020 1 22 4 4 GLN HE22 H 6.800 0.020 1 23 4 4 GLN C C 175.843 0.3 1 24 4 4 GLN CA C 56.155 0.3 1 25 4 4 GLN CB C 29.413 0.3 1 26 4 4 GLN CG C 33.989 0.3 1 27 4 4 GLN N N 122.771 0.3 1 28 4 4 GLN NE2 N 112.558 0.3 1 29 5 5 THR H H 8.063 0.020 1 30 5 5 THR HA H 4.276 0.020 1 31 5 5 THR HB H 4.116 0.020 1 32 5 5 THR HG2 H 1.183 0.020 1 33 5 5 THR C C 173.957 0.3 1 34 5 5 THR CA C 62.295 0.3 1 35 5 5 THR CB C 69.957 0.3 1 36 5 5 THR CG2 C 22.045 0.3 1 37 5 5 THR N N 115.866 0.3 1 38 6 6 ASP H H 8.499 0.020 1 39 6 6 ASP HA H 4.750 0.020 1 40 6 6 ASP HB2 H 2.773 0.020 2 41 6 6 ASP HB3 H 2.563 0.020 2 42 6 6 ASP C C 174.159 0.3 1 43 6 6 ASP CA C 54.022 0.3 1 44 6 6 ASP CB C 41.741 0.3 1 45 6 6 ASP N N 124.653 0.3 1 46 7 7 ILE H H 7.799 0.020 1 47 7 7 ILE HA H 4.992 0.020 1 48 7 7 ILE HB H 1.810 0.020 1 49 7 7 ILE HG12 H 1.471 0.020 1 50 7 7 ILE HG13 H 1.471 0.020 1 51 7 7 ILE HG2 H 0.821 0.020 1 52 7 7 ILE HD1 H 0.576 0.020 1 53 7 7 ILE C C 173.334 0.3 1 54 7 7 ILE CA C 60.213 0.3 1 55 7 7 ILE CB C 40.206 0.3 1 56 7 7 ILE CG1 C 29.345 0.3 1 57 7 7 ILE CG2 C 16.252 0.3 1 58 7 7 ILE CD1 C 15.175 0.3 1 59 7 7 ILE N N 119.741 0.3 1 60 8 8 SER H H 8.850 0.020 1 61 8 8 SER HA H 4.694 0.020 1 62 8 8 SER HB2 H 3.718 0.020 1 63 8 8 SER HB3 H 3.718 0.020 1 64 8 8 SER C C 172.508 0.3 1 65 8 8 SER CA C 56.801 0.3 1 66 8 8 SER CB C 65.356 0.3 1 67 8 8 SER N N 121.920 0.3 1 68 9 9 VAL H H 8.452 0.020 1 69 9 9 VAL HA H 4.609 0.020 1 70 9 9 VAL HB H 1.615 0.020 1 71 9 9 VAL HG1 H 0.648 0.020 1 72 9 9 VAL HG2 H 0.667 0.020 1 73 9 9 VAL C C 174.647 0.3 1 74 9 9 VAL CA C 61.730 0.3 1 75 9 9 VAL CB C 34.372 0.3 1 76 9 9 VAL CG1 C 22.136 0.3 1 77 9 9 VAL CG2 C 22.180 0.3 1 78 9 9 VAL N N 125.845 0.3 1 79 10 10 SER H H 8.624 0.020 1 80 10 10 SER HA H 4.725 0.020 1 81 10 10 SER HB2 H 3.771 0.020 2 82 10 10 SER HB3 H 3.700 0.020 2 83 10 10 SER C C 171.784 0.3 1 84 10 10 SER CA C 57.060 0.3 1 85 10 10 SER CB C 65.764 0.3 1 86 10 10 SER N N 121.312 0.3 1 87 11 11 LEU H H 8.443 0.020 1 88 11 11 LEU HA H 5.475 0.020 1 89 11 11 LEU HB2 H 1.509 0.020 2 90 11 11 LEU HB3 H 1.273 0.020 2 91 11 11 LEU HG H 1.368 0.020 1 92 11 11 LEU HD1 H 0.771 0.020 1 93 11 11 LEU HD2 H 0.906 0.020 1 94 11 11 LEU C C 175.894 0.3 1 95 11 11 LEU CA C 53.556 0.3 1 96 11 11 LEU CB C 46.405 0.3 1 97 11 11 LEU CG C 27.873 0.3 1 98 11 11 LEU CD1 C 26.112 0.3 1 99 11 11 LEU CD2 C 26.798 0.3 1 100 11 11 LEU N N 124.101 0.3 1 101 12 12 LEU H H 8.977 0.020 1 102 12 12 LEU HA H 4.579 0.020 1 103 12 12 LEU HB2 H 1.596 0.020 2 104 12 12 LEU HB3 H 1.510 0.020 2 105 12 12 LEU HG H 1.550 0.020 1 106 12 12 LEU HD1 H 0.772 0.020 1 107 12 12 LEU HD2 H 0.770 0.020 1 108 12 12 LEU C C 175.708 0.3 1 109 12 12 LEU CA C 53.664 0.3 1 110 12 12 LEU CB C 43.727 0.3 1 111 12 12 LEU CG C 27.549 0.3 1 112 12 12 LEU CD1 C 24.521 0.3 1 113 12 12 LEU CD2 C 24.120 0.3 1 114 12 12 LEU N N 124.363 0.3 1 115 13 13 LYS H H 8.151 0.020 1 116 13 13 LYS HA H 4.016 0.020 1 117 13 13 LYS HG2 H 1.759 0.020 1 118 13 13 LYS HG3 H 1.759 0.020 1 119 13 13 LYS HD2 H 2.642 0.020 2 120 13 13 LYS HD3 H 2.482 0.020 2 121 13 13 LYS CA C 54.332 0.3 1 122 13 13 LYS CB C 31.787 0.3 1 123 13 13 LYS CE C 43.933 0.3 1 124 13 13 LYS N N 121.228 0.3 1 125 14 14 PRO HG2 H 1.949 0.020 2 126 14 14 PRO HG3 H 1.807 0.020 2 127 14 14 PRO HD2 H 2.653 0.020 2 128 14 14 PRO HD3 H 2.502 0.020 2 129 14 14 PRO CG C 26.876 0.3 1 130 14 14 PRO CD C 49.710 0.3 1 131 15 15 PRO HA H 4.423 0.020 1 132 15 15 PRO HB2 H 2.249 0.020 2 133 15 15 PRO HB3 H 1.959 0.020 2 134 15 15 PRO HG2 H 1.829 0.020 1 135 15 15 PRO HG3 H 1.829 0.020 1 136 15 15 PRO HD2 H 3.807 0.020 2 137 15 15 PRO HD3 H 3.663 0.020 2 138 15 15 PRO CA C 62.405 0.3 1 139 15 15 PRO CB C 31.948 0.3 1 140 15 15 PRO CG C 27.550 0.3 1 141 15 15 PRO CD C 50.752 0.3 1 142 16 16 PHE H H 8.348 0.020 1 143 16 16 PHE HA H 4.067 0.020 1 144 16 16 PHE HB2 H 2.916 0.020 2 145 16 16 PHE HB3 H 2.536 0.020 2 146 16 16 PHE HD1 H 7.085 0.020 1 147 16 16 PHE HD2 H 7.085 0.020 1 148 16 16 PHE CA C 60.874 0.3 1 149 16 16 PHE CB C 39.063 0.3 1 150 16 16 PHE N N 123.773 0.3 1 151 19 19 ILE H H 8.268 0.020 1 152 19 19 ILE HA H 3.764 0.020 1 153 19 19 ILE HB H 1.761 0.020 1 154 19 19 ILE HG12 H 1.484 0.020 2 155 19 19 ILE HG13 H 0.531 0.020 2 156 19 19 ILE HG2 H 0.782 0.020 1 157 19 19 ILE HD1 H 0.626 0.020 1 158 19 19 ILE CA C 64.709 0.3 1 159 19 19 ILE CB C 38.630 0.3 1 160 19 19 ILE CG1 C 29.214 0.3 1 161 19 19 ILE CG2 C 17.482 0.3 1 162 19 19 ILE CD1 C 13.848 0.3 1 163 20 20 TRP H H 8.275 0.020 1 164 20 20 TRP HA H 4.942 0.020 1 165 20 20 TRP HB2 H 3.013 0.020 2 166 20 20 TRP HB3 H 3.089 0.020 2 167 20 20 TRP HD1 H 7.072 0.020 1 168 20 20 TRP HE1 H 10.028 0.020 1 169 20 20 TRP HE3 H 7.499 0.020 1 170 20 20 TRP C C 173.974 0.3 1 171 20 20 TRP CA C 55.508 0.3 1 172 20 20 TRP CB C 29.892 0.3 1 173 20 20 TRP N N 119.035 0.3 1 174 21 21 THR H H 8.470 0.020 1 175 21 21 THR HA H 4.585 0.020 1 176 21 21 THR HB H 4.185 0.020 1 177 21 21 THR HG2 H 1.186 0.020 1 178 21 21 THR CB C 70.303 0.3 1 179 21 21 THR N N 122.056 0.3 1 180 23 23 GLN H H 8.638 0.020 1 181 23 23 GLN HA H 4.149 0.020 1 182 23 23 GLN HB2 H 2.308 0.020 1 183 23 23 GLN HB3 H 2.308 0.020 1 184 23 23 GLN HG2 H 2.258 0.020 1 185 23 23 GLN HG3 H 2.258 0.020 1 186 23 23 GLN HE21 H 7.322 0.020 1 187 23 23 GLN HE22 H 6.651 0.020 1 188 23 23 GLN CA C 58.179 0.3 1 189 23 23 GLN CB C 26.860 0.3 1 190 23 23 GLN CG C 34.518 0.3 1 191 23 23 GLN N N 123.024 0.3 1 192 23 23 GLN NE2 N 112.505 0.3 1 193 24 24 THR H H 7.402 0.020 1 194 24 24 THR HA H 4.785 0.020 1 195 24 24 THR HB H 3.942 0.020 1 196 24 24 THR HG2 H 1.003 0.020 1 197 24 24 THR CA C 60.278 0.3 1 198 24 24 THR CB C 72.143 0.3 1 199 24 24 THR CG2 C 21.447 0.3 1 200 24 24 THR N N 110.779 0.3 1 201 25 25 ALA HA H 4.093 0.020 1 202 25 25 ALA HB H 1.313 0.020 1 203 25 25 ALA CA C 53.882 0.3 1 204 25 25 ALA CB C 19.459 0.3 1 205 26 26 THR H H 7.874 0.020 1 206 26 26 THR HB H 4.073 0.020 1 207 26 26 THR HG2 H 1.095 0.020 1 208 26 26 THR CB C 69.894 0.3 1 209 26 26 THR CG2 C 21.554 0.3 1 210 26 26 THR N N 116.103 0.3 1 211 27 27 ILE H H 8.853 0.020 1 212 27 27 ILE HA H 3.717 0.020 1 213 27 27 ILE HB H 1.437 0.020 1 214 27 27 ILE HG12 H 0.922 0.020 2 215 27 27 ILE HG13 H 0.287 0.020 2 216 27 27 ILE HG2 H 0.964 0.020 1 217 27 27 ILE HD1 H 0.043 0.020 1 218 27 27 ILE CA C 60.996 0.3 1 219 27 27 ILE CB C 39.127 0.3 1 220 27 27 ILE CG1 C 28.218 0.3 1 221 27 27 ILE CG2 C 20.035 0.3 1 222 27 27 ILE CD1 C 14.275 0.3 1 223 28 28 VAL H H 7.502 0.020 1 224 28 28 VAL HA H 4.651 0.020 1 225 28 28 VAL HB H 1.913 0.020 1 226 28 28 VAL HG1 H 0.839 0.020 1 227 28 28 VAL HG2 H 0.779 0.020 1 228 28 28 VAL C C 173.536 0.3 1 229 28 28 VAL CA C 62.257 0.3 1 230 28 28 VAL CB C 34.186 0.3 1 231 28 28 VAL CG1 C 21.840 0.3 1 232 28 28 VAL CG2 C 21.824 0.3 1 233 28 28 VAL N N 125.545 0.3 1 234 29 29 CYS H H 9.907 0.020 1 235 29 29 CYS HA H 5.182 0.020 1 236 29 29 CYS HB2 H 3.140 0.020 2 237 29 29 CYS HB3 H 2.983 0.020 2 238 29 29 CYS C C 172.070 0.3 1 239 29 29 CYS CA C 53.381 0.3 1 240 29 29 CYS CB C 43.709 0.3 1 241 29 29 CYS N N 128.977 0.3 1 242 30 30 GLU H H 9.217 0.020 1 243 30 30 GLU HA H 4.852 0.020 1 244 30 30 GLU HB2 H 1.950 0.020 2 245 30 30 GLU HB3 H 1.820 0.020 2 246 30 30 GLU CA C 55.742 0.3 1 247 30 30 GLU CB C 32.387 0.3 1 248 30 30 GLU CG C 36.393 0.3 1 249 30 30 GLU N N 126.688 0.3 1 250 31 31 ILE H H 9.119 0.020 1 251 31 31 ILE HA H 4.944 0.020 1 252 31 31 ILE HB H 1.875 0.020 1 253 31 31 ILE HG12 H 1.361 0.020 2 254 31 31 ILE HG13 H 0.857 0.020 2 255 31 31 ILE HG2 H 0.762 0.020 1 256 31 31 ILE HD1 H 0.585 0.020 1 257 31 31 ILE C C 174.580 0.3 1 258 31 31 ILE CA C 60.795 0.3 1 259 31 31 ILE CB C 40.658 0.3 1 260 31 31 ILE CG1 C 29.145 0.3 1 261 31 31 ILE CG2 C 19.513 0.3 1 262 31 31 ILE CD1 C 17.523 0.3 1 263 31 31 ILE N N 130.021 0.3 1 264 32 32 VAL H H 8.723 0.020 1 265 32 32 VAL HA H 5.224 0.020 1 266 32 32 VAL HB H 1.856 0.020 1 267 32 32 VAL HG1 H 0.818 0.020 1 268 32 32 VAL HG2 H 0.862 0.020 1 269 32 32 VAL C C 176.331 0.3 1 270 32 32 VAL CA C 61.204 0.3 1 271 32 32 VAL CB C 34.236 0.3 1 272 32 32 VAL CG1 C 21.537 0.3 1 273 32 32 VAL CG2 C 21.065 0.3 1 274 32 32 VAL N N 127.671 0.3 1 275 33 33 TYR H H 9.114 0.020 1 276 33 33 TYR HA H 5.385 0.020 1 277 33 33 TYR HB2 H 3.015 0.020 2 278 33 33 TYR HB3 H 2.764 0.020 2 279 33 33 TYR HD1 H 6.570 0.020 3 280 33 33 TYR HD2 H 6.590 0.020 3 281 33 33 TYR C C 172.424 0.3 1 282 33 33 TYR CA C 56.468 0.3 1 283 33 33 TYR CB C 41.612 0.3 1 284 33 33 TYR N N 125.563 0.3 1 285 34 34 SER H H 8.342 0.020 1 286 34 34 SER HA H 4.749 0.020 1 287 34 34 SER HB2 H 3.874 0.020 2 288 34 34 SER HB3 H 3.869 0.020 2 289 34 34 SER C C 174.108 0.3 1 290 34 34 SER CA C 57.900 0.3 1 291 34 34 SER CB C 65.956 0.3 1 292 34 34 SER N N 111.556 0.3 1 293 35 35 ASP H H 8.672 0.020 1 294 35 35 ASP HA H 4.365 0.020 1 295 35 35 ASP HB2 H 2.834 0.020 2 296 35 35 ASP HB3 H 2.751 0.020 2 297 35 35 ASP C C 175.018 0.3 1 298 35 35 ASP CA C 56.801 0.3 1 299 35 35 ASP CB C 40.357 0.3 1 300 35 35 ASP N N 118.304 0.3 1 301 36 36 LEU H H 7.357 0.020 1 302 36 36 LEU HA H 4.524 0.020 1 303 36 36 LEU HB2 H 1.451 0.020 2 304 36 36 LEU HB3 H 1.400 0.020 2 305 36 36 LEU HG H 1.460 0.020 1 306 36 36 LEU HD1 H 0.620 0.020 1 307 36 36 LEU HD2 H 0.788 0.020 1 308 36 36 LEU C C 177.157 0.3 1 309 36 36 LEU CA C 55.171 0.3 1 310 36 36 LEU CB C 43.283 0.3 1 311 36 36 LEU CG C 26.805 0.3 1 312 36 36 LEU CD1 C 26.683 0.3 1 313 36 36 LEU CD2 C 23.138 0.3 1 314 36 36 LEU N N 117.764 0.3 1 315 37 37 GLU H H 9.557 0.020 1 316 37 37 GLU HA H 4.462 0.020 1 317 37 37 GLU HB2 H 2.094 0.020 2 318 37 37 GLU HB3 H 1.854 0.020 2 319 37 37 GLU HG2 H 2.220 0.020 2 320 37 37 GLU HG3 H 2.149 0.020 2 321 37 37 GLU C C 176.584 0.3 1 322 37 37 GLU CA C 57.020 0.3 1 323 37 37 GLU CB C 32.512 0.3 1 324 37 37 GLU CG C 36.439 0.3 1 325 37 37 GLU N N 120.855 0.3 1 326 38 38 ASN H H 9.124 0.020 1 327 38 38 ASN HA H 4.934 0.020 1 328 38 38 ASN HB2 H 2.783 0.020 2 329 38 38 ASN HB3 H 2.572 0.020 2 330 38 38 ASN HD21 H 7.941 0.020 1 331 38 38 ASN HD22 H 6.900 0.020 1 332 38 38 ASN C C 174.192 0.3 1 333 38 38 ASN CA C 52.794 0.3 1 334 38 38 ASN CB C 40.087 0.3 1 335 38 38 ASN N N 122.459 0.3 1 336 38 38 ASN ND2 N 115.842 0.3 1 337 39 39 ILE H H 7.252 0.020 1 338 39 39 ILE HA H 4.160 0.020 1 339 39 39 ILE HB H 1.342 0.020 1 340 39 39 ILE HG12 H 0.922 0.020 2 341 39 39 ILE HG13 H 0.576 0.020 2 342 39 39 ILE HG2 H 0.443 0.020 1 343 39 39 ILE HD1 H -0.154 0.020 1 344 39 39 ILE C C 176.416 0.3 1 345 39 39 ILE CA C 62.166 0.3 1 346 39 39 ILE CB C 38.218 0.3 1 347 39 39 ILE CG1 C 28.072 0.3 1 348 39 39 ILE CG2 C 17.373 0.3 1 349 39 39 ILE CD1 C 12.276 0.3 1 350 39 39 ILE N N 119.708 0.3 1 351 40 40 LYS H H 8.760 0.020 1 352 40 40 LYS HA H 4.403 0.020 1 353 40 40 LYS HB2 H 1.626 0.020 2 354 40 40 LYS HB3 H 1.589 0.020 2 355 40 40 LYS HG2 H 1.191 0.020 2 356 40 40 LYS HG3 H 1.126 0.020 2 357 40 40 LYS HD2 H 1.434 0.020 2 358 40 40 LYS HD3 H 1.332 0.020 2 359 40 40 LYS HE2 H 2.858 0.020 2 360 40 40 LYS HE3 H 2.778 0.020 2 361 40 40 LYS C C 173.755 0.3 1 362 40 40 LYS CA C 55.056 0.3 1 363 40 40 LYS CB C 36.010 0.3 1 364 40 40 LYS CG C 24.876 0.3 1 365 40 40 LYS CD C 29.313 0.3 1 366 40 40 LYS CE C 42.456 0.3 1 367 40 40 LYS N N 128.321 0.3 1 368 41 41 VAL H H 7.902 0.020 1 369 41 41 VAL HA H 4.760 0.020 1 370 41 41 VAL HB H 1.658 0.020 1 371 41 41 VAL HG1 H 0.622 0.020 1 372 41 41 VAL HG2 H 0.650 0.020 1 373 41 41 VAL C C 175.405 0.3 1 374 41 41 VAL CA C 60.873 0.3 1 375 41 41 VAL CB C 33.886 0.3 1 376 41 41 VAL CG1 C 21.178 0.3 1 377 41 41 VAL CG2 C 22.168 0.3 1 378 41 41 VAL N N 121.679 0.3 1 379 42 42 PHE H H 9.352 0.020 1 380 42 42 PHE HA H 4.869 0.020 1 381 42 42 PHE HB2 H 3.069 0.020 2 382 42 42 PHE HB3 H 2.821 0.020 2 383 42 42 PHE HD1 H 7.043 0.020 3 384 42 42 PHE HD2 H 7.080 0.020 3 385 42 42 PHE HE1 H 6.906 0.020 3 386 42 42 PHE HE2 H 7.053 0.020 3 387 42 42 PHE HZ H 7.260 0.020 1 388 42 42 PHE C C 172.340 0.3 1 389 42 42 PHE CA C 56.090 0.3 1 390 42 42 PHE CB C 41.990 0.3 1 391 42 42 PHE N N 126.800 0.3 1 392 43 43 TRP H H 8.847 0.020 1 393 43 43 TRP HA H 5.735 0.020 1 394 43 43 TRP HB2 H 2.992 0.020 2 395 43 43 TRP HB3 H 3.136 0.020 2 396 43 43 TRP HD1 H 7.121 0.020 1 397 43 43 TRP HE1 H 9.966 0.020 1 398 43 43 TRP HE3 H 7.289 0.020 1 399 43 43 TRP HZ2 H 6.589 0.020 1 400 43 43 TRP HZ3 H 6.536 0.020 1 401 43 43 TRP HH2 H 7.124 0.020 1 402 43 43 TRP C C 177.393 0.3 1 403 43 43 TRP CA C 55.896 0.3 1 404 43 43 TRP CB C 32.055 0.3 1 405 43 43 TRP N N 119.314 0.3 1 406 43 43 TRP NE1 N 127.902 0.3 1 407 44 44 GLN H H 9.376 0.020 1 408 44 44 GLN HA H 5.004 0.020 1 409 44 44 GLN HB2 H 1.869 0.020 2 410 44 44 GLN HB3 H 1.822 0.020 2 411 44 44 GLN HG2 H 2.046 0.020 1 412 44 44 GLN HG3 H 2.046 0.020 1 413 44 44 GLN C C 175.035 0.3 1 414 44 44 GLN CA C 54.163 0.3 1 415 44 44 GLN CB C 33.065 0.3 1 416 44 44 GLN N N 118.782 0.3 1 417 45 45 VAL H H 8.796 0.020 1 418 45 45 VAL HA H 4.406 0.020 1 419 45 45 VAL HB H 1.852 0.020 1 420 45 45 VAL HG1 H 0.547 0.020 1 421 45 45 VAL HG2 H 0.957 0.020 1 422 45 45 VAL C C 176.921 0.3 1 423 45 45 VAL CA C 61.827 0.3 1 424 45 45 VAL CB C 34.260 0.3 1 425 45 45 VAL CG1 C 22.479 0.3 1 426 45 45 VAL CG2 C 21.673 0.3 1 427 45 45 VAL N N 121.659 0.3 1 428 46 46 ASN H H 9.628 0.020 1 429 46 46 ASN HA H 4.383 0.020 1 430 46 46 ASN HB2 H 3.114 0.020 2 431 46 46 ASN HB3 H 2.675 0.020 2 432 46 46 ASN C C 175.523 0.3 1 433 46 46 ASN CA C 54.279 0.3 1 434 46 46 ASN CB C 37.485 0.3 1 435 46 46 ASN N N 128.796 0.3 1 436 47 47 GLY H H 8.820 0.020 1 437 47 47 GLY HA2 H 4.058 0.020 2 438 47 47 GLY HA3 H 3.489 0.020 2 439 47 47 GLY C C 173.519 0.3 1 440 47 47 GLY CA C 45.473 0.3 1 441 47 47 GLY N N 102.032 0.3 1 442 48 48 VAL H H 7.529 0.020 1 443 48 48 VAL HA H 4.255 0.020 1 444 48 48 VAL HB H 2.050 0.020 1 445 48 48 VAL HG1 H 1.026 0.020 1 446 48 48 VAL HG2 H 0.891 0.020 1 447 48 48 VAL C C 175.691 0.3 1 448 48 48 VAL CA C 61.080 0.3 1 449 48 48 VAL CB C 34.420 0.3 1 450 48 48 VAL CG1 C 21.319 0.3 1 451 48 48 VAL CG2 C 20.889 0.3 1 452 48 48 VAL N N 120.265 0.3 1 453 49 49 GLU H H 8.851 0.020 1 454 49 49 GLU HA H 4.737 0.020 1 455 49 49 GLU HB2 H 2.091 0.020 2 456 49 49 GLU HB3 H 1.955 0.020 2 457 49 49 GLU HG2 H 2.621 0.020 2 458 49 49 GLU HG3 H 2.200 0.020 2 459 49 49 GLU C C 175.927 0.3 1 460 49 49 GLU CA C 57.835 0.3 1 461 49 49 GLU CB C 29.551 0.3 1 462 49 49 GLU CG C 36.841 0.3 1 463 49 49 GLU N N 128.059 0.3 1 464 50 50 ARG H H 8.704 0.020 1 465 50 50 ARG HG2 H 1.550 0.020 2 466 50 50 ARG HG3 H 1.707 0.020 2 467 50 50 ARG HD2 H 3.405 0.020 2 468 50 50 ARG HD3 H 3.219 0.020 2 469 50 50 ARG CA C 54.280 0.3 1 470 50 50 ARG CB C 32.304 0.3 1 471 50 50 ARG CG C 27.155 0.3 1 472 50 50 ARG CD C 42.116 0.3 1 473 50 50 ARG N N 128.391 0.3 1 474 51 51 LYS H H 8.772 0.020 1 475 51 51 LYS HA H 4.529 0.020 1 476 51 51 LYS HB2 H 1.940 0.020 1 477 51 51 LYS HB3 H 1.940 0.020 1 478 51 51 LYS HG2 H 1.459 0.020 1 479 51 51 LYS HG3 H 1.459 0.020 1 480 51 51 LYS HD2 H 1.697 0.020 1 481 51 51 LYS HD3 H 1.697 0.020 1 482 51 51 LYS HE2 H 2.998 0.020 1 483 51 51 LYS HE3 H 2.998 0.020 1 484 51 51 LYS CA C 56.868 0.3 1 485 51 51 LYS CB C 34.604 0.3 1 486 51 51 LYS CG C 25.745 0.3 1 487 51 51 LYS CD C 29.421 0.3 1 488 51 51 LYS CE C 42.255 0.3 1 489 51 51 LYS N N 124.441 0.3 1 490 52 52 LYS H H 7.752 0.020 1 491 52 52 LYS HA H 4.197 0.020 1 492 52 52 LYS HB2 H 1.770 0.020 2 493 52 52 LYS HB3 H 1.725 0.020 2 494 52 52 LYS HG2 H 1.404 0.020 2 495 52 52 LYS HG3 H 1.382 0.020 2 496 52 52 LYS HD2 H 1.685 0.020 2 497 52 52 LYS HD3 H 1.608 0.020 2 498 52 52 LYS HE2 H 2.972 0.020 1 499 52 52 LYS HE3 H 2.972 0.020 1 500 52 52 LYS C C 176.921 0.3 1 501 52 52 LYS CA C 57.479 0.3 1 502 52 52 LYS CB C 33.042 0.3 1 503 52 52 LYS CG C 24.931 0.3 1 504 52 52 LYS CD C 29.345 0.3 1 505 52 52 LYS CE C 42.362 0.3 1 506 52 52 LYS N N 122.374 0.3 1 507 53 53 GLY H H 8.832 0.020 1 508 53 53 GLY HA2 H 4.093 0.020 2 509 53 53 GLY HA3 H 3.633 0.020 2 510 53 53 GLY C C 173.872 0.3 1 511 53 53 GLY CA C 45.656 0.3 1 512 53 53 GLY N N 112.970 0.3 1 513 54 54 VAL H H 7.004 0.020 1 514 54 54 VAL HA H 4.483 0.020 1 515 54 54 VAL HB H 1.941 0.020 1 516 54 54 VAL HG1 H 0.578 0.020 1 517 54 54 VAL HG2 H 0.941 0.020 1 518 54 54 VAL C C 176.870 0.3 1 519 54 54 VAL CA C 62.101 0.3 1 520 54 54 VAL CB C 33.587 0.3 1 521 54 54 VAL CG1 C 21.779 0.3 1 522 54 54 VAL CG2 C 21.667 0.3 1 523 54 54 VAL N N 120.474 0.3 1 524 55 55 GLU H H 9.091 0.020 1 525 55 55 GLU HA H 4.717 0.020 1 526 55 55 GLU HB2 H 1.946 0.020 2 527 55 55 GLU HB3 H 1.819 0.020 2 528 55 55 GLU HG2 H 2.166 0.020 2 529 55 55 GLU HG3 H 2.259 0.020 2 530 55 55 GLU C C 175.068 0.3 1 531 55 55 GLU CA C 55.831 0.3 1 532 55 55 GLU CB C 32.917 0.3 1 533 55 55 GLU CG C 36.372 0.3 1 534 55 55 GLU N N 129.276 0.3 1 535 56 56 THR H H 9.162 0.020 1 536 56 56 THR HA H 4.881 0.020 1 537 56 56 THR HB H 3.970 0.020 1 538 56 56 THR HG2 H 1.180 0.020 1 539 56 56 THR CA C 62.268 0.3 1 540 56 56 THR CB C 69.679 0.3 1 541 56 56 THR CG2 C 23.943 0.3 1 542 56 56 THR N N 126.675 0.3 1 543 57 57 GLN H H 8.638 0.020 1 544 57 57 GLN HA H 4.389 0.020 1 545 57 57 GLN HB2 H 2.349 0.020 2 546 57 57 GLN HB3 H 2.219 0.020 2 547 57 57 GLN HG2 H 2.475 0.020 1 548 57 57 GLN HG3 H 2.475 0.020 1 549 57 57 GLN HE21 H 7.557 0.020 1 550 57 57 GLN HE22 H 6.896 0.020 1 551 57 57 GLN C C 175.254 0.3 1 552 57 57 GLN CA C 55.285 0.3 1 553 57 57 GLN CB C 30.505 0.3 1 554 57 57 GLN CG C 34.492 0.3 1 555 57 57 GLN N N 127.368 0.3 1 556 57 57 GLN NE2 N 111.875 0.3 1 557 58 58 ASN H H 8.398 0.020 1 558 58 58 ASN HA H 4.840 0.020 1 559 58 58 ASN HB2 H 2.873 0.020 2 560 58 58 ASN HB3 H 2.665 0.020 2 561 58 58 ASN HD21 H 7.317 0.020 1 562 58 58 ASN HD22 H 6.553 0.020 1 563 58 58 ASN CA C 52.081 0.3 1 564 58 58 ASN CB C 37.293 0.3 1 565 58 58 ASN N N 118.031 0.3 1 566 58 58 ASN ND2 N 109.463 0.3 1 567 59 59 PRO HA H 4.615 0.020 1 568 59 59 PRO HB2 H 2.317 0.020 2 569 59 59 PRO HB3 H 1.733 0.020 2 570 59 59 PRO HG2 H 2.103 0.020 2 571 59 59 PRO HG3 H 1.990 0.020 2 572 59 59 PRO HD2 H 3.880 0.020 2 573 59 59 PRO HD3 H 3.666 0.020 2 574 59 59 PRO CA C 63.453 0.3 1 575 59 59 PRO CB C 32.262 0.3 1 576 59 59 PRO CG C 27.617 0.3 1 577 59 59 PRO CD C 50.677 0.3 1 578 60 60 GLU H H 8.704 0.020 1 579 60 60 GLU HA H 4.638 0.020 1 580 60 60 GLU HB2 H 2.083 0.020 2 581 60 60 GLU HB3 H 1.824 0.020 2 582 60 60 GLU HG2 H 2.160 0.020 2 583 60 60 GLU HG3 H 2.311 0.020 2 584 60 60 GLU C C 175.574 0.3 1 585 60 60 GLU CA C 54.797 0.3 1 586 60 60 GLU CB C 32.614 0.3 1 587 60 60 GLU CG C 36.393 0.3 1 588 60 60 GLU N N 122.445 0.3 1 589 61 61 TRP H H 8.817 0.020 1 590 61 61 TRP HA H 5.060 0.020 1 591 61 61 TRP HB2 H 3.119 0.020 2 592 61 61 TRP HB3 H 3.213 0.020 2 593 61 61 TRP HD1 H 7.122 0.020 1 594 61 61 TRP HE1 H 9.976 0.020 1 595 61 61 TRP HE3 H 7.525 0.020 1 596 61 61 TRP C C 176.651 0.3 1 597 61 61 TRP CA C 57.163 0.3 1 598 61 61 TRP CB C 30.886 0.3 1 599 61 61 TRP N N 125.833 0.3 1 600 62 62 SER H H 8.551 0.020 1 601 62 62 SER HA H 4.424 0.020 1 602 62 62 SER HB2 H 3.748 0.020 2 603 62 62 SER HB3 H 3.664 0.020 2 604 62 62 SER C C 174.614 0.3 1 605 62 62 SER CA C 57.422 0.3 1 606 62 62 SER CB C 64.113 0.3 1 607 62 62 SER N N 120.682 0.3 1 608 63 63 GLY H H 6.895 0.020 1 609 63 63 GLY HA2 H 4.092 0.020 2 610 63 63 GLY HA3 H 3.318 0.020 2 611 63 63 GLY CA C 46.488 0.3 1 612 63 63 GLY N N 112.655 0.3 1 613 64 64 SER HA H 4.347 0.020 1 614 64 64 SER HB2 H 3.811 0.020 2 615 64 64 SER HB3 H 3.746 0.020 2 616 64 64 SER CA C 59.027 0.3 1 617 64 64 SER CB C 63.975 0.3 1 618 65 65 LYS H H 7.441 0.020 1 619 65 65 LYS HA H 4.483 0.020 1 620 65 65 LYS HB2 H 1.619 0.020 2 621 65 65 LYS HB3 H 1.506 0.020 2 622 65 65 LYS HG2 H 1.140 0.020 2 623 65 65 LYS HG3 H 1.118 0.020 2 624 65 65 LYS HD2 H 1.472 0.020 2 625 65 65 LYS HD3 H 1.333 0.020 2 626 65 65 LYS HE2 H 2.776 0.020 1 627 65 65 LYS HE3 H 2.776 0.020 1 628 65 65 LYS C C 174.816 0.3 1 629 65 65 LYS CA C 54.862 0.3 1 630 65 65 LYS CB C 35.788 0.3 1 631 65 65 LYS CG C 24.971 0.3 1 632 65 65 LYS CD C 29.345 0.3 1 633 65 65 LYS CE C 42.362 0.3 1 634 65 65 LYS N N 120.463 0.3 1 635 66 66 SER H H 8.522 0.020 1 636 66 66 SER HA H 4.999 0.020 1 637 66 66 SER HB2 H 2.938 0.020 2 638 66 66 SER HB3 H 2.208 0.020 2 639 66 66 SER C C 172.205 0.3 1 640 66 66 SER CA C 57.739 0.3 1 641 66 66 SER CB C 64.876 0.3 1 642 66 66 SER N N 117.984 0.3 1 643 67 67 THR H H 8.354 0.020 1 644 67 67 THR HA H 5.608 0.020 1 645 67 67 THR HB H 3.830 0.020 1 646 67 67 THR HG2 H 0.980 0.020 1 647 67 67 THR C C 175.102 0.3 1 648 67 67 THR CA C 60.739 0.3 1 649 67 67 THR CB C 72.013 0.3 1 650 67 67 THR CG2 C 21.366 0.3 1 651 67 67 THR N N 115.663 0.3 1 652 68 68 ILE H H 9.529 0.020 1 653 68 68 ILE HA H 4.303 0.020 1 654 68 68 ILE HB H 1.439 0.020 1 655 68 68 ILE HG12 H 1.772 0.020 1 656 68 68 ILE HG13 H 1.772 0.020 1 657 68 68 ILE HG2 H 0.817 0.020 1 658 68 68 ILE HD1 H 0.804 0.020 1 659 68 68 ILE C C 173.519 0.3 1 660 68 68 ILE CA C 61.276 0.3 1 661 68 68 ILE CB C 43.127 0.3 1 662 68 68 ILE CG1 C 29.413 0.3 1 663 68 68 ILE CG2 C 17.608 0.3 1 664 68 68 ILE CD1 C 15.050 0.3 1 665 68 68 ILE N N 127.394 0.3 1 666 69 69 VAL H H 7.253 0.020 1 667 69 69 VAL HA H 4.857 0.020 1 668 69 69 VAL HB H 1.766 0.020 1 669 69 69 VAL HG1 H 0.811 0.020 1 670 69 69 VAL HG2 H 0.857 0.020 1 671 69 69 VAL C C 174.917 0.3 1 672 69 69 VAL CA C 61.241 0.3 1 673 69 69 VAL CB C 34.136 0.3 1 674 69 69 VAL CG1 C 21.896 0.3 1 675 69 69 VAL CG2 C 21.775 0.3 1 676 69 69 VAL N N 125.903 0.3 1 677 70 70 SER H H 9.302 0.020 1 678 70 70 SER HA H 5.397 0.020 1 679 70 70 SER HB2 H 3.743 0.020 2 680 70 70 SER HB3 H 3.631 0.020 2 681 70 70 SER C C 173.047 0.3 1 682 70 70 SER CA C 56.407 0.3 1 683 70 70 SER CB C 64.832 0.3 1 684 70 70 SER N N 121.681 0.3 1 685 71 71 LYS H H 9.029 0.020 1 686 71 71 LYS HA H 5.360 0.020 1 687 71 71 LYS HB2 H 1.663 0.020 2 688 71 71 LYS HB3 H 1.375 0.020 2 689 71 71 LYS HG2 H 1.207 0.020 1 690 71 71 LYS HG3 H 1.207 0.020 1 691 71 71 LYS HD2 H 1.465 0.020 2 692 71 71 LYS HD3 H 1.506 0.020 2 693 71 71 LYS HE2 H 2.726 0.020 1 694 71 71 LYS HE3 H 2.726 0.020 1 695 71 71 LYS C C 173.603 0.3 1 696 71 71 LYS CA C 54.771 0.3 1 697 71 71 LYS CB C 36.108 0.3 1 698 71 71 LYS CG C 26.149 0.3 1 699 71 71 LYS CD C 29.504 0.3 1 700 71 71 LYS CE C 42.389 0.3 1 701 71 71 LYS N N 127.421 0.3 1 702 72 72 LEU H H 8.407 0.020 1 703 72 72 LEU HA H 4.282 0.020 1 704 72 72 LEU HB2 H 0.215 0.020 2 705 72 72 LEU HB3 H -1.216 0.020 2 706 72 72 LEU HG H 0.239 0.020 1 707 72 72 LEU HD1 H 0.165 0.020 1 708 72 72 LEU HD2 H 0.598 0.020 1 709 72 72 LEU C C 174.075 0.3 1 710 72 72 LEU CA C 53.000 0.3 1 711 72 72 LEU CB C 41.516 0.3 1 712 72 72 LEU CG C 27.403 0.3 1 713 72 72 LEU CD1 C 24.054 0.3 1 714 72 72 LEU CD2 C 23.499 0.3 1 715 72 72 LEU N N 124.252 0.3 1 716 73 73 LYS H H 8.090 0.020 1 717 73 73 LYS HA H 4.778 0.020 1 718 73 73 LYS HB2 H 1.545 0.020 2 719 73 73 LYS HB3 H 1.468 0.020 2 720 73 73 LYS HG2 H 1.105 0.020 2 721 73 73 LYS HG3 H 1.103 0.020 2 722 73 73 LYS HD2 H 1.537 0.020 2 723 73 73 LYS HD3 H 1.132 0.020 2 724 73 73 LYS HE2 H 2.730 0.020 1 725 73 73 LYS HE3 H 2.730 0.020 1 726 73 73 LYS C C 176.331 0.3 1 727 73 73 LYS CA C 55.250 0.3 1 728 73 73 LYS CB C 33.333 0.3 1 729 73 73 LYS CG C 24.876 0.3 1 730 73 73 LYS CD C 30.912 0.3 1 731 73 73 LYS CE C 41.960 0.3 1 732 73 73 LYS N N 128.141 0.3 1 733 74 74 VAL H H 8.730 0.020 1 734 74 74 VAL HA H 4.632 0.020 1 735 74 74 VAL HB H 2.380 0.020 1 736 74 74 VAL HG1 H 0.660 0.020 1 737 74 74 VAL HG2 H 0.708 0.020 1 738 74 74 VAL C C 175.590 0.3 1 739 74 74 VAL CA C 58.455 0.3 1 740 74 74 VAL CB C 35.744 0.3 1 741 74 74 VAL CG1 C 22.183 0.3 1 742 74 74 VAL CG2 C 18.136 0.3 1 743 74 74 VAL N N 121.453 0.3 1 744 75 75 MET H H 8.724 0.020 1 745 75 75 MET HA H 4.560 0.020 1 746 75 75 MET HB2 H 2.304 0.020 2 747 75 75 MET HB3 H 2.000 0.020 2 748 75 75 MET HG2 H 2.792 0.020 2 749 75 75 MET HG3 H 2.635 0.020 2 750 75 75 MET HE H 2.077 0.020 1 751 75 75 MET CA C 55.753 0.3 1 752 75 75 MET CB C 32.563 0.3 1 753 75 75 MET CG C 32.366 0.3 1 754 75 75 MET CE C 16.852 0.3 1 755 75 75 MET N N 119.151 0.3 1 756 76 76 ALA H H 8.460 0.020 1 757 76 76 ALA HA H 3.742 0.020 1 758 76 76 ALA HB H 1.191 0.020 1 759 76 76 ALA C C 178.487 0.3 1 760 76 76 ALA CA C 55.953 0.3 1 761 76 76 ALA CB C 17.994 0.3 1 762 76 76 ALA N N 127.351 0.3 1 763 77 77 SER H H 8.460 0.020 1 764 77 77 SER HA H 4.149 0.020 1 765 77 77 SER HB2 H 3.882 0.020 1 766 77 77 SER HB3 H 3.882 0.020 1 767 77 77 SER C C 176.550 0.3 1 768 77 77 SER CA C 60.894 0.3 1 769 77 77 SER CB C 61.996 0.3 1 770 77 77 SER N N 110.202 0.3 1 771 78 78 GLU H H 7.336 0.020 1 772 78 78 GLU HA H 4.150 0.020 1 773 78 78 GLU HB2 H 2.418 0.020 1 774 78 78 GLU HB3 H 2.418 0.020 1 775 78 78 GLU HG2 H 2.248 0.020 2 776 78 78 GLU HG3 H 2.510 0.020 2 777 78 78 GLU C C 179.599 0.3 1 778 78 78 GLU CA C 59.118 0.3 1 779 78 78 GLU CB C 31.372 0.3 1 780 78 78 GLU CG C 38.107 0.3 1 781 78 78 GLU N N 124.828 0.3 1 782 79 79 TRP H H 7.469 0.020 1 783 79 79 TRP HA H 4.634 0.020 1 784 79 79 TRP HB2 H 3.041 0.020 2 785 79 79 TRP HB3 H 3.270 0.020 2 786 79 79 TRP HD1 H 7.139 0.020 1 787 79 79 TRP HE1 H 10.504 0.020 1 788 79 79 TRP HZ2 H 7.392 0.020 1 789 79 79 TRP HZ3 H 6.627 0.020 1 790 79 79 TRP HH2 H 6.878 0.020 1 791 79 79 TRP CA C 60.794 0.3 1 792 79 79 TRP CB C 29.468 0.3 1 793 79 79 TRP N N 123.252 0.3 1 794 79 79 TRP NE1 N 129.058 0.3 1 795 80 80 ASP H H 8.816 0.020 1 796 80 80 ASP HA H 4.293 0.020 1 797 80 80 ASP HB2 H 2.677 0.020 2 798 80 80 ASP HB3 H 2.557 0.020 2 799 80 80 ASP C C 177.174 0.3 1 800 80 80 ASP CA C 56.607 0.3 1 801 80 80 ASP CB C 41.334 0.3 1 802 80 80 ASP N N 116.114 0.3 1 803 81 81 SER H H 7.393 0.020 1 804 81 81 SER HA H 4.338 0.020 1 805 81 81 SER HB2 H 4.051 0.020 2 806 81 81 SER HB3 H 4.006 0.020 2 807 81 81 SER C C 175.203 0.3 1 808 81 81 SER CA C 59.645 0.3 1 809 81 81 SER CB C 64.055 0.3 1 810 81 81 SER N N 112.692 0.3 1 811 82 82 GLY H H 7.587 0.020 1 812 82 82 GLY HA2 H 4.123 0.020 2 813 82 82 GLY HA3 H 3.716 0.020 2 814 82 82 GLY C C 173.687 0.3 1 815 82 82 GLY CA C 46.220 0.3 1 816 82 82 GLY N N 108.811 0.3 1 817 83 83 THR H H 6.788 0.020 1 818 83 83 THR HA H 3.668 0.020 1 819 83 83 THR HB H 3.684 0.020 1 820 83 83 THR HG2 H 1.204 0.020 1 821 83 83 THR C C 170.908 0.3 1 822 83 83 THR CA C 63.674 0.3 1 823 83 83 THR CB C 70.037 0.3 1 824 83 83 THR CG2 C 21.892 0.3 1 825 83 83 THR N N 116.253 0.3 1 826 84 84 GLU H H 8.006 0.020 1 827 84 84 GLU HA H 4.677 0.020 1 828 84 84 GLU HB2 H 2.010 0.020 2 829 84 84 GLU HB3 H 1.678 0.020 2 830 84 84 GLU HG2 H 2.008 0.020 2 831 84 84 GLU HG3 H 1.928 0.020 1 832 84 84 GLU C C 174.462 0.3 1 833 84 84 GLU CA C 55.508 0.3 1 834 84 84 GLU CB C 32.044 0.3 1 835 84 84 GLU CG C 37.564 0.3 1 836 84 84 GLU N N 124.967 0.3 1 837 85 85 TYR H H 8.993 0.020 1 838 85 85 TYR HA H 4.949 0.020 1 839 85 85 TYR HB2 H 2.946 0.020 2 840 85 85 TYR HB3 H 3.147 0.020 2 841 85 85 TYR HD1 H 7.021 0.020 3 842 85 85 TYR HD2 H 6.903 0.020 3 843 85 85 TYR HE1 H 6.565 0.020 3 844 85 85 TYR HE2 H 6.637 0.020 3 845 85 85 TYR C C 174.563 0.3 1 846 85 85 TYR CA C 58.449 0.3 1 847 85 85 TYR CB C 41.291 0.3 1 848 85 85 TYR CD1 C 132.019 0.3 1 849 85 85 TYR CE1 C 117.992 0.3 1 850 85 85 TYR CE2 C 118.041 0.3 1 851 85 85 TYR N N 127.327 0.3 1 852 86 86 VAL H H 8.873 0.020 1 853 86 86 VAL HA H 4.884 0.020 1 854 86 86 VAL HB H 1.938 0.020 1 855 86 86 VAL HG1 H 0.717 0.020 1 856 86 86 VAL HG2 H 0.826 0.020 1 857 86 86 VAL C C 173.822 0.3 1 858 86 86 VAL CA C 60.701 0.3 1 859 86 86 VAL CB C 35.536 0.3 1 860 86 86 VAL CG1 C 21.617 0.3 1 861 86 86 VAL CG2 C 21.827 0.3 1 862 86 86 VAL N N 121.985 0.3 1 863 87 87 CYS H H 8.312 0.020 1 864 87 87 CYS HA H 3.909 0.020 1 865 87 87 CYS HB2 H 2.212 0.020 2 866 87 87 CYS HB3 H 1.948 0.020 2 867 87 87 CYS C C 171.211 0.3 1 868 87 87 CYS CA C 52.879 0.3 1 869 87 87 CYS CB C 44.008 0.3 1 870 87 87 CYS N N 127.376 0.3 1 871 88 88 LEU H H 8.837 0.020 1 872 88 88 LEU HA H 4.946 0.020 1 873 88 88 LEU HB2 H 1.207 0.020 2 874 88 88 LEU HB3 H 0.817 0.020 2 875 88 88 LEU HG H 1.263 0.020 1 876 88 88 LEU HD1 H 0.518 0.020 1 877 88 88 LEU HD2 H 0.551 0.020 1 878 88 88 LEU C C 173.957 0.3 1 879 88 88 LEU CA C 54.504 0.3 1 880 88 88 LEU CB C 45.537 0.3 1 881 88 88 LEU CG C 27.830 0.3 1 882 88 88 LEU CD1 C 26.517 0.3 1 883 88 88 LEU CD2 C 26.495 0.3 1 884 88 88 LEU N N 127.118 0.3 1 885 89 89 VAL H H 8.687 0.020 1 886 89 89 VAL HA H 4.864 0.020 1 887 89 89 VAL HB H 1.686 0.020 1 888 89 89 VAL HG1 H 0.606 0.020 1 889 89 89 VAL HG2 H 0.659 0.020 1 890 89 89 VAL C C 174.580 0.3 1 891 89 89 VAL CA C 60.421 0.3 1 892 89 89 VAL CB C 34.505 0.3 1 893 89 89 VAL CG1 C 22.307 0.3 1 894 89 89 VAL CG2 C 22.196 0.3 1 895 89 89 VAL N N 120.421 0.3 1 896 90 90 GLU H H 8.551 0.020 1 897 90 90 GLU HA H 4.823 0.020 1 898 90 90 GLU HB2 H 1.890 0.020 2 899 90 90 GLU HB3 H 1.809 0.020 2 900 90 90 GLU HG2 H 2.125 0.020 2 901 90 90 GLU HG3 H 1.958 0.020 2 902 90 90 GLU C C 174.664 0.3 1 903 90 90 GLU CA C 54.202 0.3 1 904 90 90 GLU CB C 34.685 0.3 1 905 90 90 GLU CG C 36.838 0.3 1 906 90 90 GLU N N 122.482 0.3 1 907 91 91 ASP H H 7.980 0.020 1 908 91 91 ASP HA H 4.744 0.020 1 909 91 91 ASP HB2 H 2.491 0.020 2 910 91 91 ASP HB3 H 2.130 0.020 2 911 91 91 ASP C C 176.921 0.3 1 912 91 91 ASP CA C 54.603 0.3 1 913 91 91 ASP CB C 47.558 0.3 1 914 91 91 ASP N N 119.348 0.3 1 915 92 92 SER H H 7.973 0.020 1 916 92 92 SER HA H 4.158 0.020 1 917 92 92 SER HB2 H 3.914 0.020 2 918 92 92 SER HB3 H 3.854 0.020 2 919 92 92 SER C C 175.574 0.3 1 920 92 92 SER CA C 61.803 0.3 1 921 92 92 SER CB C 62.911 0.3 1 922 92 92 SER N N 121.504 0.3 1 923 93 93 GLU H H 9.782 0.020 1 924 93 93 GLU HA H 4.289 0.020 1 925 93 93 GLU HB2 H 1.830 0.020 2 926 93 93 GLU HB3 H 2.178 0.020 2 927 93 93 GLU HG2 H 2.306 0.020 2 928 93 93 GLU HG3 H 2.126 0.020 2 929 93 93 GLU C C 176.517 0.3 1 930 93 93 GLU CA C 56.610 0.3 1 931 93 93 GLU CB C 29.975 0.3 1 932 93 93 GLU CG C 37.286 0.3 1 933 93 93 GLU N N 121.008 0.3 1 934 94 94 LEU H H 7.802 0.020 1 935 94 94 LEU HA H 4.785 0.020 1 936 94 94 LEU HB2 H 1.801 0.020 2 937 94 94 LEU HB3 H 1.595 0.020 2 938 94 94 LEU HG H 1.529 0.020 1 939 94 94 LEU HD1 H 0.789 0.020 1 940 94 94 LEU HD2 H 0.881 0.020 1 941 94 94 LEU CA C 51.759 0.3 1 942 94 94 LEU CB C 42.854 0.3 1 943 94 94 LEU CG C 26.882 0.3 1 944 94 94 LEU CD1 C 25.330 0.3 1 945 94 94 LEU CD2 C 23.775 0.3 1 946 94 94 LEU N N 121.375 0.3 1 947 95 95 PRO HA H 4.284 0.020 1 948 95 95 PRO HB2 H 2.312 0.020 2 949 95 95 PRO HB3 H 1.993 0.020 2 950 95 95 PRO HG2 H 1.986 0.020 2 951 95 95 PRO HG3 H 2.057 0.020 2 952 95 95 PRO HD2 H 3.878 0.020 2 953 95 95 PRO HD3 H 3.658 0.020 2 954 95 95 PRO CA C 64.807 0.3 1 955 95 95 PRO CB C 32.300 0.3 1 956 95 95 PRO CG C 27.793 0.3 1 957 95 95 PRO CD C 50.659 0.3 1 958 96 96 THR H H 7.094 0.020 1 959 96 96 THR HA H 4.499 0.020 1 960 96 96 THR HB H 4.113 0.020 1 961 96 96 THR HG2 H 1.171 0.020 1 962 96 96 THR CA C 58.673 0.3 1 963 96 96 THR CB C 70.994 0.3 1 964 96 96 THR CG2 C 21.367 0.3 1 965 96 96 THR N N 109.657 0.3 1 966 97 97 PRO HA H 4.746 0.020 1 967 97 97 PRO HB2 H 2.193 0.020 2 968 97 97 PRO HB3 H 1.527 0.020 2 969 97 97 PRO HG2 H 1.918 0.020 2 970 97 97 PRO HG3 H 1.899 0.020 2 971 97 97 PRO HD2 H 3.806 0.020 2 972 97 97 PRO HD3 H 3.602 0.020 2 973 97 97 PRO CA C 63.294 0.3 1 974 97 97 PRO CB C 32.969 0.3 1 975 97 97 PRO CG C 27.440 0.3 1 976 97 97 PRO CD C 51.317 0.3 1 977 98 98 VAL H H 8.358 0.020 1 978 98 98 VAL HA H 4.208 0.020 1 979 98 98 VAL HB H 1.757 0.020 1 980 98 98 VAL HG1 H 0.865 0.020 1 981 98 98 VAL HG2 H 0.909 0.020 1 982 98 98 VAL C C 173.923 0.3 1 983 98 98 VAL CA C 61.972 0.3 1 984 98 98 VAL CB C 33.468 0.3 1 985 98 98 VAL CG1 C 21.946 0.3 1 986 98 98 VAL CG2 C 21.744 0.3 1 987 98 98 VAL N N 122.997 0.3 1 988 99 99 LYS H H 8.340 0.020 1 989 99 99 LYS HA H 5.482 0.020 1 990 99 99 LYS HB2 H 1.537 0.020 2 991 99 99 LYS HB3 H 1.471 0.020 2 992 99 99 LYS HG2 H 1.167 0.020 2 993 99 99 LYS HG3 H 1.081 0.020 2 994 99 99 LYS HD2 H 1.423 0.020 1 995 99 99 LYS HD3 H 1.423 0.020 1 996 99 99 LYS HE2 H 2.774 0.020 1 997 99 99 LYS HE3 H 2.774 0.020 1 998 99 99 LYS C C 174.984 0.3 1 999 99 99 LYS CA C 54.322 0.3 1 1000 99 99 LYS CB C 37.320 0.3 1 1001 99 99 LYS CG C 23.710 0.3 1 1002 99 99 LYS CD C 29.916 0.3 1 1003 99 99 LYS CE C 42.177 0.3 1 1004 99 99 LYS N N 122.194 0.3 1 1005 100 100 ALA H H 8.600 0.020 1 1006 100 100 ALA HA H 4.638 0.020 1 1007 100 100 ALA HB H 1.250 0.020 1 1008 100 100 ALA C C 174.243 0.3 1 1009 100 100 ALA CA C 51.392 0.3 1 1010 100 100 ALA CB C 23.012 0.3 1 1011 100 100 ALA N N 123.875 0.3 1 1012 101 101 SER H H 8.367 0.020 1 1013 101 101 SER HA H 5.761 0.020 1 1014 101 101 SER HB2 H 3.614 0.020 2 1015 101 101 SER HB3 H 3.710 0.020 2 1016 101 101 SER C C 173.519 0.3 1 1017 101 101 SER CA C 56.346 0.3 1 1018 101 101 SER CB C 67.504 0.3 1 1019 101 101 SER N N 114.189 0.3 1 1020 102 102 ILE H H 9.317 0.020 1 1021 102 102 ILE HA H 4.778 0.020 1 1022 102 102 ILE HB H 1.901 0.020 1 1023 102 102 ILE HG12 H 1.978 0.020 2 1024 102 102 ILE HG13 H 1.491 0.020 2 1025 102 102 ILE HG2 H 1.196 0.020 1 1026 102 102 ILE HD1 H 0.976 0.020 1 1027 102 102 ILE C C 170.824 0.3 1 1028 102 102 ILE CA C 61.198 0.3 1 1029 102 102 ILE CB C 41.820 0.3 1 1030 102 102 ILE CG1 C 29.816 0.3 1 1031 102 102 ILE CG2 C 17.698 0.3 1 1032 102 102 ILE CD1 C 14.748 0.3 1 1033 102 102 ILE N N 121.742 0.3 1 1034 103 103 ARG H H 7.525 0.020 1 1035 103 103 ARG HA H 4.581 0.020 1 1036 103 103 ARG HB2 H 1.661 0.020 2 1037 103 103 ARG HB3 H 1.502 0.020 2 1038 103 103 ARG HG2 H 1.458 0.020 2 1039 103 103 ARG HG3 H 1.232 0.020 2 1040 103 103 ARG HD2 H 3.075 0.020 2 1041 103 103 ARG HD3 H 2.991 0.020 2 1042 103 103 ARG C C 174.411 0.3 1 1043 103 103 ARG CA C 54.474 0.3 1 1044 103 103 ARG CB C 34.589 0.3 1 1045 103 103 ARG CG C 24.900 0.3 1 1046 103 103 ARG CD C 44.169 0.3 1 1047 103 103 ARG N N 120.111 0.3 1 1048 104 104 LYS H H 9.077 0.020 1 1049 104 104 LYS HA H 3.614 0.020 1 1050 104 104 LYS HB2 H 0.959 0.020 2 1051 104 104 LYS HB3 H 0.201 0.020 2 1052 104 104 LYS HG2 H 1.255 0.020 1 1053 104 104 LYS HG3 H 1.255 0.020 1 1054 104 104 LYS HD2 H 1.527 0.020 2 1055 104 104 LYS HD3 H 1.377 0.020 2 1056 104 104 LYS HE2 H 2.915 0.020 1 1057 104 104 LYS HE3 H 2.915 0.020 1 1058 104 104 LYS C C 175.287 0.3 1 1059 104 104 LYS CA C 58.288 0.3 1 1060 104 104 LYS CB C 32.169 0.3 1 1061 104 104 LYS CG C 25.344 0.3 1 1062 104 104 LYS CD C 30.558 0.3 1 1063 104 104 LYS CE C 42.656 0.3 1 1064 104 104 LYS N N 126.177 0.3 1 1065 105 105 ALA H H 7.874 0.020 1 1066 105 105 ALA HB H 1.333 0.020 1 1067 105 105 ALA CA C 53.892 0.3 1 1068 105 105 ALA CB C 20.683 0.3 1 1069 105 105 ALA N N 133.927 0.3 1 stop_ save_