data_18994 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for the N-terminal domain of the KCNH channel from Zebrafish ; _BMRB_accession_number 18994 _BMRB_flat_file_name bmr18994.str _Entry_type original _Submission_date 2013-01-31 _Accession_date 2013-01-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'the N-terminal PAS domain of KCNH channel from Zebrafish (zNTD)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Young Mee' . . 2 NG 'Hui Qi' . . 3 Kang Congbao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 768 "13C chemical shifts" 538 "15N chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2014-02-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Entry_Citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N chemical shift assignments for the cyclic-nucleotide binding homology domain of a KCNH channel.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24414223 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Qingxin . . 2 Ng 'Hui Qi' . . 3 Kang Congbao . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . loop_ _Keyword NMR 'PAS domain' 'resonance assignment' 'Voltage gated potassium channel' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name zNTD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label zNTD $zNTD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'a single polypeptide chain containing 1-139 of the KCNH channel from Zebrafish' save_ ######################## # Monomeric polymers # ######################## save_zNTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common zNTD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; MPVMRGLLAPQNTFLDTIAT RFDGTHSNFVLGNAQVQSLY PIVYCSDGFCELTGYARAEL MQKSCACHFLYGPETSDRLM AQIQGALDERREFKTELVFY KKGGTQFWCLLDIVPIKNEK GEVVLFLVSHKDITDNKKDL EHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PRO 3 3 VAL 4 4 MET 5 5 ARG 6 6 GLY 7 7 LEU 8 8 LEU 9 9 ALA 10 10 PRO 11 11 GLN 12 12 ASN 13 13 THR 14 14 PHE 15 15 LEU 16 16 ASP 17 17 THR 18 18 ILE 19 19 ALA 20 20 THR 21 21 ARG 22 22 PHE 23 23 ASP 24 24 GLY 25 25 THR 26 26 HIS 27 27 SER 28 28 ASN 29 29 PHE 30 30 VAL 31 31 LEU 32 32 GLY 33 33 ASN 34 34 ALA 35 35 GLN 36 36 VAL 37 37 GLN 38 38 SER 39 39 LEU 40 40 TYR 41 41 PRO 42 42 ILE 43 43 VAL 44 44 TYR 45 45 CYS 46 46 SER 47 47 ASP 48 48 GLY 49 49 PHE 50 50 CYS 51 51 GLU 52 52 LEU 53 53 THR 54 54 GLY 55 55 TYR 56 56 ALA 57 57 ARG 58 58 ALA 59 59 GLU 60 60 LEU 61 61 MET 62 62 GLN 63 63 LYS 64 64 SER 65 65 CYS 66 66 ALA 67 67 CYS 68 68 HIS 69 69 PHE 70 70 LEU 71 71 TYR 72 72 GLY 73 73 PRO 74 74 GLU 75 75 THR 76 76 SER 77 77 ASP 78 78 ARG 79 79 LEU 80 80 MET 81 81 ALA 82 82 GLN 83 83 ILE 84 84 GLN 85 85 GLY 86 86 ALA 87 87 LEU 88 88 ASP 89 89 GLU 90 90 ARG 91 91 ARG 92 92 GLU 93 93 PHE 94 94 LYS 95 95 THR 96 96 GLU 97 97 LEU 98 98 VAL 99 99 PHE 100 100 TYR 101 101 LYS 102 102 LYS 103 103 GLY 104 104 GLY 105 105 THR 106 106 GLN 107 107 PHE 108 108 TRP 109 109 CYS 110 110 LEU 111 111 LEU 112 112 ASP 113 113 ILE 114 114 VAL 115 115 PRO 116 116 ILE 117 117 LYS 118 118 ASN 119 119 GLU 120 120 LYS 121 121 GLY 122 122 GLU 123 123 VAL 124 124 VAL 125 125 LEU 126 126 PHE 127 127 LEU 128 128 VAL 129 129 SER 130 130 HIS 131 131 LYS 132 132 ASP 133 133 ILE 134 134 THR 135 135 ASP 136 136 ASN 137 137 LYS 138 138 LYS 139 139 ASP 140 140 LEU 141 141 GLU 142 142 HIS 143 143 HIS 144 144 HIS 145 145 HIS 146 146 HIS 147 147 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 REF XP_001919436 "PREDICTED: potassium voltage-gated channel subfamily H member 3 [Danio rerio]" 94.56 1192 100.00 100.00 7.95e-94 REF XP_007260506 "PREDICTED: potassium voltage-gated channel subfamily H member 3-like [Astyanax mexicanus]" 70.07 172 97.09 97.09 6.98e-68 REF XP_008326080 "PREDICTED: potassium voltage-gated channel subfamily H member 4-like [Cynoglossus semilaevis]" 94.56 1243 97.12 97.84 2.68e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $zNTD Zebrafish 7955 Eukaryota Metazoa Danio rerio gi159570347 embCAP19539.1 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 $zNTD 'recombinant technology' . Escherichia coli 'E.coli BL21 (DE3)' 'pET29 b' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 15N labeled 20 mM phosphate at a pH of 6.5, 150 mM NaCl, 1 mM DTT and 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $zNTD 0.5 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 13C/15N labeled 20 mM phosphate at a pH of 6.5, 150 mM NaCl, 1 mM DTT and 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $zNTD 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 170 . mM pH 6.5 . 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 internal direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal direct . . . 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 1H-15N NOESY' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D HNCO' '3D HCACO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name zNTD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.424 0.020 1 2 2 2 PRO HB2 H 2.331 0.020 2 3 2 2 PRO HB3 H 1.924 0.020 2 4 2 2 PRO HG2 H 2.025 0.020 2 5 2 2 PRO HG3 H 2.025 0.020 2 6 2 2 PRO HD2 H 3.795 0.020 2 7 2 2 PRO HD3 H 3.660 0.020 2 8 2 2 PRO CA C 63.459 0.400 1 9 2 2 PRO CB C 32.066 0.400 1 10 2 2 PRO CG C 27.643 0.400 1 11 2 2 PRO CD C 50.519 0.400 1 12 3 3 VAL HA H 4.112 0.020 1 13 3 3 VAL HB H 2.032 0.020 1 14 3 3 VAL HG1 H 0.936 0.020 2 15 3 3 VAL HG2 H 0.936 0.020 2 16 3 3 VAL C C 175.850 0.400 1 17 3 3 VAL CA C 62.753 0.400 1 18 3 3 VAL CB C 32.719 0.400 1 19 3 3 VAL CG1 C 20.986 0.400 1 20 4 4 MET H H 8.605 0.020 1 21 4 4 MET HA H 4.522 0.020 1 22 4 4 MET HB2 H 2.026 0.020 2 23 4 4 MET HB3 H 2.026 0.020 2 24 4 4 MET HG2 H 2.568 0.020 2 25 4 4 MET HG3 H 2.568 0.020 2 26 4 4 MET HE H 1.889 0.020 1 27 4 4 MET C C 175.792 0.400 1 28 4 4 MET CA C 55.239 0.400 1 29 4 4 MET CB C 32.762 0.400 1 30 4 4 MET CG C 31.990 0.400 1 31 4 4 MET CE C 16.181 0.400 1 32 4 4 MET N N 125.361 0.400 1 33 5 5 ARG H H 8.459 0.020 1 34 5 5 ARG HA H 4.334 0.020 1 35 5 5 ARG HB2 H 1.785 0.020 2 36 5 5 ARG HB3 H 1.785 0.020 2 37 5 5 ARG HG2 H 1.656 0.020 2 38 5 5 ARG HG3 H 1.656 0.020 2 39 5 5 ARG HD2 H 3.194 0.020 2 40 5 5 ARG HD3 H 3.194 0.020 2 41 5 5 ARG C C 176.590 0.400 1 42 5 5 ARG CA C 56.252 0.400 1 43 5 5 ARG CB C 30.956 0.400 1 44 5 5 ARG CG C 27.243 0.400 1 45 5 5 ARG CD C 43.272 0.400 1 46 5 5 ARG N N 123.246 0.400 1 47 6 6 GLY H H 8.492 0.020 1 48 6 6 GLY HA2 H 3.926 0.020 2 49 6 6 GLY HA3 H 3.926 0.020 2 50 6 6 GLY C C 173.980 0.400 1 51 6 6 GLY CA C 45.289 0.400 1 52 6 6 GLY N N 110.061 0.400 1 53 7 7 LEU H H 8.132 0.020 1 54 7 7 LEU HA H 4.325 0.020 1 55 7 7 LEU HB2 H 1.617 0.020 2 56 7 7 LEU HB3 H 1.617 0.020 2 57 7 7 LEU HG H 1.591 0.020 1 58 7 7 LEU HD1 H 0.899 0.020 2 59 7 7 LEU HD2 H 0.854 0.020 2 60 7 7 LEU C C 177.192 0.400 1 61 7 7 LEU CA C 55.363 0.400 1 62 7 7 LEU CB C 42.445 0.400 1 63 7 7 LEU CG C 27.143 0.400 1 64 7 7 LEU CD1 C 25.087 0.400 1 65 7 7 LEU CD2 C 23.585 0.400 1 66 7 7 LEU N N 121.573 0.400 1 67 8 8 LEU H H 8.234 0.020 1 68 8 8 LEU HA H 4.371 0.020 1 69 8 8 LEU HB2 H 1.619 0.020 2 70 8 8 LEU HB3 H 1.619 0.020 2 71 8 8 LEU HD1 H 0.879 0.020 2 72 8 8 LEU HD2 H 0.879 0.020 2 73 8 8 LEU C C 176.590 0.400 1 74 8 8 LEU CA C 54.778 0.400 1 75 8 8 LEU CB C 42.299 0.400 1 76 8 8 LEU CG C 27.112 0.400 1 77 8 8 LEU CD1 C 25.085 0.400 1 78 8 8 LEU CD2 C 23.496 0.400 1 79 8 8 LEU N N 122.224 0.400 1 80 9 9 ALA H H 8.170 0.020 1 81 9 9 ALA HA H 4.577 0.020 1 82 9 9 ALA HB H 1.363 0.020 1 83 9 9 ALA C C 175.625 0.400 1 84 9 9 ALA CA C 50.680 0.400 1 85 9 9 ALA CB C 18.286 0.400 1 86 9 9 ALA N N 125.697 0.400 1 87 10 10 PRO HA H 4.449 0.020 1 88 10 10 PRO HB2 H 2.448 0.020 2 89 10 10 PRO HB3 H 2.042 0.020 2 90 10 10 PRO HG2 H 1.997 0.020 2 91 10 10 PRO HG3 H 1.997 0.020 2 92 10 10 PRO HD2 H 3.423 0.020 2 93 10 10 PRO HD3 H 3.423 0.020 2 94 10 10 PRO C C 177.100 0.400 1 95 10 10 PRO CA C 62.442 0.400 1 96 10 10 PRO CB C 32.666 0.400 1 97 10 10 PRO CG C 26.567 0.400 1 98 10 10 PRO CD C 49.388 0.400 1 99 11 11 GLN H H 8.596 0.020 1 100 11 11 GLN HA H 4.443 0.020 1 101 11 11 GLN HB2 H 2.043 0.020 2 102 11 11 GLN HB3 H 2.043 0.020 2 103 11 11 GLN HG2 H 2.412 0.020 2 104 11 11 GLN HG3 H 2.412 0.020 2 105 11 11 GLN HE21 H 7.632 0.020 2 106 11 11 GLN HE22 H 6.901 0.020 2 107 11 11 GLN C C 176.122 0.400 1 108 11 11 GLN CA C 56.171 0.400 1 109 11 11 GLN CB C 29.332 0.400 1 110 11 11 GLN CG C 33.947 0.400 1 111 11 11 GLN N N 119.971 0.400 1 112 11 11 GLN NE2 N 112.715 0.400 1 113 12 12 ASN H H 8.594 0.020 1 114 12 12 ASN HA H 4.769 0.020 1 115 12 12 ASN HB2 H 2.945 0.020 2 116 12 12 ASN HB3 H 2.821 0.020 2 117 12 12 ASN HD21 H 7.728 0.020 2 118 12 12 ASN HD22 H 6.976 0.020 2 119 12 12 ASN C C 175.790 0.400 1 120 12 12 ASN CA C 54.026 0.400 1 121 12 12 ASN CB C 38.930 0.400 1 122 12 12 ASN N N 120.301 0.400 1 123 12 12 ASN ND2 N 112.838 0.400 1 124 13 13 THR H H 8.418 0.020 1 125 13 13 THR HA H 4.331 0.020 1 126 13 13 THR HB H 4.370 0.020 1 127 13 13 THR HG2 H 1.282 0.020 1 128 13 13 THR C C 175.861 0.400 1 129 13 13 THR CA C 63.313 0.400 1 130 13 13 THR CB C 69.798 0.400 1 131 13 13 THR CG2 C 21.806 0.400 1 132 13 13 THR N N 114.249 0.400 1 133 14 14 PHE H H 8.469 0.020 1 134 14 14 PHE HA H 4.364 0.020 1 135 14 14 PHE HB2 H 3.315 0.020 2 136 14 14 PHE HB3 H 3.035 0.020 2 137 14 14 PHE HE1 H 7.220 0.020 1 138 14 14 PHE HE2 H 7.220 0.020 1 139 14 14 PHE C C 177.092 0.400 1 140 14 14 PHE CA C 61.229 0.400 1 141 14 14 PHE CB C 39.122 0.400 1 142 14 14 PHE N N 123.668 0.400 1 143 15 15 LEU H H 8.118 0.020 1 144 15 15 LEU HA H 3.686 0.020 1 145 15 15 LEU HB2 H 1.719 0.020 2 146 15 15 LEU HB3 H 1.719 0.020 2 147 15 15 LEU HG H 1.593 0.020 1 148 15 15 LEU HD1 H 0.883 0.020 2 149 15 15 LEU HD2 H 0.883 0.020 2 150 15 15 LEU C C 177.722 0.400 1 151 15 15 LEU CA C 58.200 0.400 1 152 15 15 LEU CB C 41.648 0.400 1 153 15 15 LEU CD1 C 25.135 0.400 1 154 15 15 LEU N N 119.131 0.400 1 155 16 16 ASP H H 7.843 0.020 1 156 16 16 ASP HA H 4.266 0.020 1 157 16 16 ASP HB2 H 2.749 0.020 2 158 16 16 ASP HB3 H 2.749 0.020 2 159 16 16 ASP C C 178.914 0.400 1 160 16 16 ASP CA C 57.441 0.400 1 161 16 16 ASP CB C 40.778 0.400 1 162 16 16 ASP N N 117.312 0.400 1 163 17 17 THR H H 7.912 0.020 1 164 17 17 THR HA H 3.917 0.020 1 165 17 17 THR HB H 4.220 0.020 1 166 17 17 THR HG2 H 1.158 0.020 1 167 17 17 THR C C 176.345 0.400 1 168 17 17 THR CA C 65.850 0.400 1 169 17 17 THR CB C 68.896 0.400 1 170 17 17 THR CG2 C 21.446 0.400 1 171 17 17 THR N N 115.645 0.400 1 172 18 18 ILE H H 7.723 0.020 1 173 18 18 ILE HA H 3.591 0.020 1 174 18 18 ILE HB H 1.735 0.020 1 175 18 18 ILE HG12 H 0.907 0.020 2 176 18 18 ILE HG13 H 0.907 0.020 2 177 18 18 ILE HG2 H 0.745 0.020 1 178 18 18 ILE HD1 H 0.425 0.020 1 179 18 18 ILE C C 177.185 0.400 1 180 18 18 ILE CA C 62.024 0.400 1 181 18 18 ILE CB C 35.666 0.400 1 182 18 18 ILE CG1 C 26.868 0.400 1 183 18 18 ILE CG2 C 18.495 0.400 1 184 18 18 ILE CD1 C 9.962 0.400 1 185 18 18 ILE N N 122.657 0.400 1 186 19 19 ALA H H 8.424 0.020 1 187 19 19 ALA HA H 3.814 0.020 1 188 19 19 ALA HB H 0.938 0.020 1 189 19 19 ALA C C 179.573 0.400 1 190 19 19 ALA CA C 55.953 0.400 1 191 19 19 ALA CB C 17.255 0.400 1 192 19 19 ALA N N 122.140 0.400 1 193 20 20 THR H H 7.759 0.020 1 194 20 20 THR HA H 4.103 0.020 1 195 20 20 THR HB H 4.220 0.020 1 196 20 20 THR HG2 H 1.282 0.020 1 197 20 20 THR C C 176.386 0.400 1 198 20 20 THR CA C 65.328 0.400 1 199 20 20 THR CB C 69.152 0.400 1 200 20 20 THR CG2 C 21.664 0.400 1 201 20 20 THR N N 110.026 0.400 1 202 21 21 ARG H H 7.592 0.020 1 203 21 21 ARG HA H 3.930 0.020 1 204 21 21 ARG HB2 H 1.605 0.020 2 205 21 21 ARG HB3 H 1.605 0.020 2 206 21 21 ARG HG2 H 1.382 0.020 2 207 21 21 ARG HG3 H 0.993 0.020 2 208 21 21 ARG HD2 H 2.818 0.020 2 209 21 21 ARG HD3 H 2.818 0.020 2 210 21 21 ARG C C 178.119 0.400 1 211 21 21 ARG CA C 58.481 0.400 1 212 21 21 ARG CB C 29.919 0.400 1 213 21 21 ARG CG C 26.439 0.400 1 214 21 21 ARG CD C 43.652 0.400 1 215 21 21 ARG N N 121.555 0.400 1 216 22 22 PHE H H 7.594 0.020 1 217 22 22 PHE HA H 4.585 0.020 1 218 22 22 PHE HB2 H 2.654 0.020 2 219 22 22 PHE HB3 H 2.300 0.020 2 220 22 22 PHE HD1 H 7.317 0.020 1 221 22 22 PHE HD2 H 7.317 0.020 1 222 22 22 PHE HE1 H 7.009 0.020 1 223 22 22 PHE HE2 H 7.009 0.020 1 224 22 22 PHE C C 176.224 0.400 1 225 22 22 PHE CA C 58.809 0.400 1 226 22 22 PHE CB C 39.417 0.400 1 227 22 22 PHE CD1 C 131.384 0.400 1 228 22 22 PHE N N 115.969 0.400 1 229 23 23 ASP H H 8.332 0.020 1 230 23 23 ASP HA H 4.895 0.020 1 231 23 23 ASP HB2 H 2.984 0.020 2 232 23 23 ASP HB3 H 2.870 0.020 2 233 23 23 ASP C C 177.620 0.400 1 234 23 23 ASP CA C 56.367 0.400 1 235 23 23 ASP CB C 41.203 0.400 1 236 23 23 ASP N N 121.869 0.400 1 237 24 24 GLY H H 8.359 0.020 1 238 24 24 GLY HA2 H 4.071 0.020 2 239 24 24 GLY HA3 H 4.071 0.020 2 240 24 24 GLY C C 174.909 0.400 1 241 24 24 GLY CA C 46.009 0.400 1 242 24 24 GLY N N 107.224 0.400 1 243 25 25 THR H H 7.925 0.020 1 244 25 25 THR HA H 4.325 0.020 1 245 25 25 THR HB H 4.112 0.020 1 246 25 25 THR HG2 H 1.035 0.020 1 247 25 25 THR C C 174.640 0.400 1 248 25 25 THR CA C 63.212 0.400 1 249 25 25 THR CB C 70.074 0.400 1 250 25 25 THR CG2 C 21.503 0.400 1 251 25 25 THR N N 111.825 0.400 1 252 26 26 HIS H H 8.503 0.020 1 253 26 26 HIS HA H 4.837 0.020 1 254 26 26 HIS HB2 H 3.042 0.020 2 255 26 26 HIS HB3 H 3.042 0.020 2 256 26 26 HIS C C 174.530 0.400 1 257 26 26 HIS CA C 56.047 0.400 1 258 26 26 HIS CB C 31.367 0.400 1 259 26 26 HIS N N 120.858 0.400 1 260 27 27 SER H H 8.500 0.020 1 261 27 27 SER HA H 4.742 0.020 1 262 27 27 SER HB2 H 4.043 0.020 2 263 27 27 SER HB3 H 3.998 0.020 2 264 27 27 SER CA C 60.137 0.400 1 265 27 27 SER CB C 63.982 0.400 1 266 27 27 SER N N 115.841 0.400 1 267 28 28 ASN HA H 4.948 0.020 1 268 28 28 ASN HB2 H 4.452 0.020 2 269 28 28 ASN HB3 H 2.241 0.020 2 270 28 28 ASN C C 171.626 0.400 1 271 28 28 ASN CA C 51.378 0.400 1 272 28 28 ASN CB C 38.664 0.400 1 273 29 29 PHE H H 8.548 0.020 1 274 29 29 PHE HA H 6.090 0.020 1 275 29 29 PHE HB2 H 3.025 0.020 2 276 29 29 PHE HB3 H 3.025 0.020 2 277 29 29 PHE HD1 H 6.864 0.020 1 278 29 29 PHE HD2 H 6.864 0.020 1 279 29 29 PHE HE1 H 7.073 0.020 1 280 29 29 PHE HE2 H 7.073 0.020 1 281 29 29 PHE C C 172.713 0.400 1 282 29 29 PHE CA C 56.620 0.400 1 283 29 29 PHE CB C 41.849 0.400 1 284 29 29 PHE N N 119.457 0.400 1 285 30 30 VAL H H 8.993 0.020 1 286 30 30 VAL HA H 5.025 0.020 1 287 30 30 VAL HB H 2.199 0.020 1 288 30 30 VAL HG1 H -0.005 0.020 2 289 30 30 VAL HG2 H 0.669 0.020 2 290 30 30 VAL C C 174.895 0.400 1 291 30 30 VAL CA C 58.336 0.400 1 292 30 30 VAL CB C 34.556 0.400 1 293 30 30 VAL CG1 C 21.199 0.400 1 294 30 30 VAL CG2 C 18.739 0.400 1 295 30 30 VAL N N 109.782 0.400 1 296 31 31 LEU H H 8.631 0.020 1 297 31 31 LEU HA H 6.007 0.020 1 298 31 31 LEU HB2 H 1.945 0.020 2 299 31 31 LEU HB3 H 1.265 0.020 2 300 31 31 LEU HD1 H 0.879 0.020 2 301 31 31 LEU HD2 H 0.879 0.020 2 302 31 31 LEU C C 176.808 0.400 1 303 31 31 LEU CA C 52.620 0.400 1 304 31 31 LEU CB C 44.406 0.400 1 305 31 31 LEU CG C 26.571 0.400 1 306 31 31 LEU CD1 C 24.788 0.400 1 307 31 31 LEU N N 118.068 0.400 1 308 32 32 GLY H H 9.715 0.020 1 309 32 32 GLY HA2 H 5.284 0.020 2 310 32 32 GLY HA3 H 3.835 0.020 2 311 32 32 GLY C C 173.057 0.400 1 312 32 32 GLY CA C 42.894 0.400 1 313 32 32 GLY N N 108.816 0.400 1 314 33 33 ASN H H 9.068 0.020 1 315 33 33 ASN HA H 4.743 0.020 1 316 33 33 ASN HB2 H 3.102 0.020 2 317 33 33 ASN HB3 H 2.814 0.020 2 318 33 33 ASN C C 175.430 0.400 1 319 33 33 ASN CA C 53.486 0.400 1 320 33 33 ASN CB C 38.186 0.400 1 321 33 33 ASN N N 120.566 0.400 1 322 34 34 ALA H H 7.627 0.020 1 323 34 34 ALA HA H 4.366 0.020 1 324 34 34 ALA HB H 0.475 0.020 1 325 34 34 ALA C C 176.718 0.400 1 326 34 34 ALA CA C 53.278 0.400 1 327 34 34 ALA CB C 19.965 0.400 1 328 34 34 ALA N N 127.307 0.400 1 329 35 35 GLN H H 8.323 0.020 1 330 35 35 GLN HA H 4.366 0.020 1 331 35 35 GLN HB3 H 2.204 0.020 2 332 35 35 GLN HG2 H 2.549 0.020 2 333 35 35 GLN HG3 H 2.331 0.020 2 334 35 35 GLN HE21 H 7.527 0.020 2 335 35 35 GLN HE22 H 6.991 0.020 2 336 35 35 GLN C C 175.722 0.400 1 337 35 35 GLN CA C 56.455 0.400 1 338 35 35 GLN CB C 29.116 0.400 1 339 35 35 GLN CG C 35.161 0.400 1 340 35 35 GLN N N 113.100 0.400 1 341 35 35 GLN NE2 N 112.456 0.400 1 342 36 36 VAL H H 6.800 0.020 1 343 36 36 VAL HA H 4.202 0.020 1 344 36 36 VAL HB H 1.972 0.020 1 345 36 36 VAL HG1 H 0.901 0.020 2 346 36 36 VAL HG2 H 0.859 0.020 2 347 36 36 VAL C C 174.165 0.400 1 348 36 36 VAL CA C 61.278 0.400 1 349 36 36 VAL CB C 31.758 0.400 1 350 36 36 VAL CG1 C 21.653 0.400 1 351 36 36 VAL CG2 C 19.985 0.400 1 352 36 36 VAL N N 119.645 0.400 1 353 37 37 GLN H H 8.241 0.020 1 354 37 37 GLN HA H 3.876 0.020 1 355 37 37 GLN HB2 H 2.094 0.020 2 356 37 37 GLN HB3 H 1.963 0.020 2 357 37 37 GLN HG2 H 2.507 0.020 2 358 37 37 GLN HG3 H 2.507 0.020 2 359 37 37 GLN HE21 H 7.526 0.020 2 360 37 37 GLN HE22 H 7.035 0.020 2 361 37 37 GLN C C 177.045 0.400 1 362 37 37 GLN CA C 57.831 0.400 1 363 37 37 GLN CB C 28.393 0.400 1 364 37 37 GLN CG C 32.917 0.400 1 365 37 37 GLN N N 123.989 0.400 1 366 37 37 GLN NE2 N 112.369 0.400 1 367 38 38 SER H H 6.910 0.020 1 368 38 38 SER HA H 3.903 0.020 1 369 38 38 SER HB2 H 3.703 0.020 2 370 38 38 SER HB3 H 3.703 0.020 2 371 38 38 SER C C 174.013 0.400 1 372 38 38 SER CA C 62.386 0.400 1 373 38 38 SER CB C 62.885 0.400 1 374 38 38 SER N N 113.894 0.400 1 375 39 39 LEU H H 7.907 0.020 1 376 39 39 LEU HA H 4.037 0.020 1 377 39 39 LEU HB2 H 1.460 0.020 2 378 39 39 LEU HB3 H 1.460 0.020 2 379 39 39 LEU HG H 1.359 0.020 1 380 39 39 LEU HD1 H 0.921 0.020 2 381 39 39 LEU C C 175.755 0.400 1 382 39 39 LEU CA C 57.131 0.400 1 383 39 39 LEU CB C 43.665 0.400 1 384 39 39 LEU CG C 27.588 0.400 1 385 39 39 LEU CD1 C 23.805 0.400 1 386 39 39 LEU N N 123.152 0.400 1 387 40 40 TYR H H 7.385 0.020 1 388 40 40 TYR HA H 5.114 0.020 1 389 40 40 TYR HB2 H 3.353 0.020 2 390 40 40 TYR HB3 H 2.786 0.020 2 391 40 40 TYR HD1 H 7.137 0.020 1 392 40 40 TYR HD2 H 7.137 0.020 1 393 40 40 TYR HE1 H 6.588 0.020 1 394 40 40 TYR HE2 H 6.588 0.020 1 395 40 40 TYR CA C 56.703 0.400 1 396 40 40 TYR CB C 37.969 0.400 1 397 40 40 TYR CE2 C 119.018 0.400 1 398 40 40 TYR N N 110.057 0.400 1 399 41 41 PRO HA H 4.170 0.020 1 400 41 41 PRO HB2 H 2.157 0.020 2 401 41 41 PRO HB3 H 2.157 0.020 2 402 41 41 PRO HG2 H 1.970 0.020 2 403 41 41 PRO HG3 H 1.970 0.020 2 404 41 41 PRO HD2 H 3.524 0.020 2 405 41 41 PRO HD3 H 3.524 0.020 2 406 41 41 PRO C C 177.770 0.400 1 407 41 41 PRO CA C 62.216 0.400 1 408 41 41 PRO CB C 32.699 0.400 1 409 42 42 ILE H H 9.298 0.020 1 410 42 42 ILE HA H 4.294 0.020 1 411 42 42 ILE HB H 2.052 0.020 1 412 42 42 ILE HG2 H 0.842 0.020 1 413 42 42 ILE HD1 H 0.946 0.020 1 414 42 42 ILE C C 177.296 0.400 1 415 42 42 ILE CA C 63.744 0.400 1 416 42 42 ILE CB C 38.522 0.400 1 417 42 42 ILE CG1 C 30.721 0.400 1 418 42 42 ILE CG2 C 18.157 0.400 1 419 42 42 ILE CD1 C 14.542 0.400 1 420 42 42 ILE N N 121.204 0.400 1 421 43 43 VAL H H 9.050 0.020 1 422 43 43 VAL HA H 4.731 0.020 1 423 43 43 VAL HB H 2.553 0.020 1 424 43 43 VAL HG1 H 1.117 0.020 2 425 43 43 VAL HG2 H 0.782 0.020 2 426 43 43 VAL C C 175.296 0.400 1 427 43 43 VAL CA C 60.501 0.400 1 428 43 43 VAL CB C 33.062 0.400 1 429 43 43 VAL CG1 C 22.667 0.400 1 430 43 43 VAL CG2 C 18.697 0.400 1 431 43 43 VAL N N 118.849 0.400 1 432 44 44 TYR H H 7.709 0.020 1 433 44 44 TYR HA H 4.506 0.020 1 434 44 44 TYR HB2 H 3.286 0.020 2 435 44 44 TYR HB3 H 2.588 0.020 2 436 44 44 TYR HD1 H 7.186 0.020 1 437 44 44 TYR HD2 H 7.186 0.020 1 438 44 44 TYR HE1 H 6.857 0.020 1 439 44 44 TYR HE2 H 6.857 0.020 1 440 44 44 TYR C C 173.380 0.400 1 441 44 44 TYR CA C 58.965 0.400 1 442 44 44 TYR CB C 43.259 0.400 1 443 44 44 TYR CE2 C 117.818 0.400 1 444 44 44 TYR N N 121.345 0.400 1 445 45 45 CYS H H 8.376 0.020 1 446 45 45 CYS HA H 4.822 0.020 1 447 45 45 CYS HB2 H 2.503 0.020 2 448 45 45 CYS HB3 H 2.503 0.020 2 449 45 45 CYS C C 171.943 0.400 1 450 45 45 CYS CA C 55.418 0.400 1 451 45 45 CYS CB C 31.385 0.400 1 452 45 45 CYS N N 125.013 0.400 1 453 46 46 SER H H 8.678 0.020 1 454 46 46 SER HA H 4.326 0.020 1 455 46 46 SER HB2 H 4.574 0.020 2 456 46 46 SER HB3 H 2.843 0.020 2 457 46 46 SER C C 174.898 0.400 1 458 46 46 SER CA C 57.347 0.400 1 459 46 46 SER CB C 65.273 0.400 1 460 46 46 SER N N 120.945 0.400 1 461 47 47 ASP H H 9.429 0.020 1 462 47 47 ASP HA H 4.317 0.020 1 463 47 47 ASP HB2 H 2.716 0.020 2 464 47 47 ASP HB3 H 2.716 0.020 2 465 47 47 ASP C C 180.245 0.400 1 466 47 47 ASP CA C 57.938 0.400 1 467 47 47 ASP CB C 40.149 0.400 1 468 47 47 ASP N N 123.949 0.400 1 469 48 48 GLY H H 9.197 0.020 1 470 48 48 GLY HA2 H 4.265 0.020 2 471 48 48 GLY HA3 H 3.837 0.020 2 472 48 48 GLY C C 176.416 0.400 1 473 48 48 GLY CA C 47.367 0.400 1 474 48 48 GLY N N 107.536 0.400 1 475 49 49 PHE H H 7.981 0.020 1 476 49 49 PHE HA H 3.847 0.020 1 477 49 49 PHE HB2 H 3.134 0.020 2 478 49 49 PHE HB3 H 3.134 0.020 2 479 49 49 PHE HD1 H 7.282 0.020 1 480 49 49 PHE HD2 H 7.282 0.020 1 481 49 49 PHE HE1 H 6.695 0.020 1 482 49 49 PHE HE2 H 6.695 0.020 1 483 49 49 PHE C C 178.264 0.400 1 484 49 49 PHE CA C 63.381 0.400 1 485 49 49 PHE CB C 39.815 0.400 1 486 49 49 PHE N N 122.132 0.400 1 487 50 50 CYS H H 7.608 0.020 1 488 50 50 CYS HA H 4.096 0.020 1 489 50 50 CYS HB2 H 3.251 0.020 2 490 50 50 CYS HB3 H 3.024 0.020 2 491 50 50 CYS C C 176.894 0.400 1 492 50 50 CYS CA C 63.228 0.400 1 493 50 50 CYS CB C 27.417 0.400 1 494 50 50 CYS N N 120.958 0.400 1 495 51 51 GLU H H 8.004 0.020 1 496 51 51 GLU HA H 3.872 0.020 1 497 51 51 GLU HB2 H 2.025 0.020 2 498 51 51 GLU HB3 H 2.025 0.020 2 499 51 51 GLU HG2 H 2.259 0.020 2 500 51 51 GLU HG3 H 2.259 0.020 2 501 51 51 GLU C C 178.520 0.400 1 502 51 51 GLU CA C 58.868 0.400 1 503 51 51 GLU CB C 29.512 0.400 1 504 51 51 GLU CG C 36.075 0.400 1 505 51 51 GLU N N 120.406 0.400 1 506 52 52 LEU H H 8.457 0.020 1 507 52 52 LEU HA H 3.887 0.020 1 508 52 52 LEU HB2 H 1.504 0.020 2 509 52 52 LEU HB3 H 1.504 0.020 2 510 52 52 LEU HG H 1.461 0.020 1 511 52 52 LEU HD1 H 0.496 0.020 2 512 52 52 LEU HD2 H 0.738 0.020 2 513 52 52 LEU C C 177.296 0.400 1 514 52 52 LEU CA C 57.837 0.400 1 515 52 52 LEU CB C 42.034 0.400 1 516 52 52 LEU CG C 25.873 0.400 1 517 52 52 LEU CD1 C 22.652 0.400 1 518 52 52 LEU N N 119.468 0.400 1 519 53 53 THR H H 7.318 0.020 1 520 53 53 THR HA H 4.314 0.020 1 521 53 53 THR HB H 3.763 0.020 1 522 53 53 THR HG2 H 0.505 0.020 1 523 53 53 THR C C 174.667 0.400 1 524 53 53 THR CA C 63.831 0.400 1 525 53 53 THR CB C 70.398 0.400 1 526 53 53 THR CG2 C 21.878 0.400 1 527 53 53 THR N N 101.175 0.400 1 528 54 54 GLY H H 7.821 0.020 1 529 54 54 GLY HA2 H 4.105 0.020 2 530 54 54 GLY HA3 H 3.617 0.020 2 531 54 54 GLY C C 173.451 0.400 1 532 54 54 GLY CA C 45.375 0.400 1 533 54 54 GLY N N 108.920 0.400 1 534 55 55 TYR H H 7.304 0.020 1 535 55 55 TYR HA H 4.260 0.020 1 536 55 55 TYR HB2 H 2.586 0.020 2 537 55 55 TYR HB3 H 2.586 0.020 2 538 55 55 TYR HD1 H 7.219 0.020 1 539 55 55 TYR HD2 H 7.219 0.020 1 540 55 55 TYR HE1 H 6.941 0.020 1 541 55 55 TYR HE2 H 6.941 0.020 1 542 55 55 TYR C C 174.153 0.400 1 543 55 55 TYR CA C 58.420 0.400 1 544 55 55 TYR CB C 40.629 0.400 1 545 55 55 TYR CE2 C 117.787 0.400 1 546 55 55 TYR N N 118.561 0.400 1 547 56 56 ALA H H 8.838 0.020 1 548 56 56 ALA HA H 4.456 0.020 1 549 56 56 ALA HB H 1.461 0.020 1 550 56 56 ALA C C 179.123 0.400 1 551 56 56 ALA CA C 50.313 0.400 1 552 56 56 ALA CB C 19.839 0.400 1 553 56 56 ALA N N 122.482 0.400 1 554 57 57 ARG H H 8.781 0.020 1 555 57 57 ARG HA H 3.682 0.020 1 556 57 57 ARG HB2 H 1.461 0.020 2 557 57 57 ARG HB3 H 1.429 0.020 2 558 57 57 ARG HG2 H 1.744 0.020 2 559 57 57 ARG HG3 H 1.744 0.020 2 560 57 57 ARG HD2 H 3.203 0.020 2 561 57 57 ARG HD3 H 3.203 0.020 2 562 57 57 ARG C C 178.529 0.400 1 563 57 57 ARG CA C 60.856 0.400 1 564 57 57 ARG CB C 29.695 0.400 1 565 57 57 ARG CD C 42.779 0.400 1 566 57 57 ARG N N 122.979 0.400 1 567 58 58 ALA H H 8.574 0.020 1 568 58 58 ALA HA H 4.020 0.020 1 569 58 58 ALA HB H 1.379 0.020 1 570 58 58 ALA C C 179.880 0.400 1 571 58 58 ALA CA C 54.776 0.400 1 572 58 58 ALA CB C 18.531 0.400 1 573 58 58 ALA N N 116.882 0.400 1 574 59 59 GLU H H 7.481 0.020 1 575 59 59 GLU HA H 4.195 0.020 1 576 59 59 GLU HB2 H 2.394 0.020 2 577 59 59 GLU HB3 H 2.078 0.020 2 578 59 59 GLU HG2 H 2.411 0.020 2 579 59 59 GLU HG3 H 2.218 0.020 2 580 59 59 GLU C C 175.854 0.400 1 581 59 59 GLU CA C 57.068 0.400 1 582 59 59 GLU CB C 30.577 0.400 1 583 59 59 GLU CG C 37.349 0.400 1 584 59 59 GLU N N 113.926 0.400 1 585 60 60 LEU H H 7.242 0.020 1 586 60 60 LEU HA H 3.768 0.020 1 587 60 60 LEU HB2 H 1.726 0.020 2 588 60 60 LEU HB3 H 0.882 0.020 2 589 60 60 LEU HG H 1.463 0.020 1 590 60 60 LEU HD1 H 0.782 0.020 2 591 60 60 LEU HD2 H -0.316 0.020 2 592 60 60 LEU C C 176.688 0.400 1 593 60 60 LEU CA C 54.949 0.400 1 594 60 60 LEU CB C 44.743 0.400 1 595 60 60 LEU CG C 27.571 0.400 1 596 60 60 LEU CD1 C 25.654 0.400 1 597 60 60 LEU CD2 C 23.016 0.400 1 598 60 60 LEU N N 118.067 0.400 1 599 61 61 MET H H 7.107 0.020 1 600 61 61 MET HA H 3.996 0.020 1 601 61 61 MET HB2 H 1.998 0.020 2 602 61 61 MET HB3 H 1.998 0.020 2 603 61 61 MET HG2 H 2.726 0.020 2 604 61 61 MET HG3 H 2.726 0.020 2 605 61 61 MET HE H 1.889 0.020 1 606 61 61 MET C C 177.618 0.400 1 607 61 61 MET CA C 55.956 0.400 1 608 61 61 MET CB C 31.113 0.400 1 609 61 61 MET CG C 32.742 0.400 1 610 61 61 MET CE C 16.181 0.400 1 611 61 61 MET N N 114.999 0.400 1 612 62 62 GLN H H 8.989 0.020 1 613 62 62 GLN HA H 3.751 0.020 1 614 62 62 GLN HB2 H 2.380 0.020 2 615 62 62 GLN HB3 H 2.380 0.020 2 616 62 62 GLN HG2 H 2.484 0.020 2 617 62 62 GLN HG3 H 2.484 0.020 2 618 62 62 GLN HE21 H 7.584 0.020 2 619 62 62 GLN HE22 H 6.758 0.020 2 620 62 62 GLN C C 175.524 0.400 1 621 62 62 GLN CA C 58.483 0.400 1 622 62 62 GLN CB C 26.919 0.400 1 623 62 62 GLN CG C 34.394 0.400 1 624 62 62 GLN N N 112.713 0.400 1 625 62 62 GLN NE2 N 111.939 0.400 1 626 63 63 LYS H H 7.849 0.020 1 627 63 63 LYS HA H 4.465 0.020 1 628 63 63 LYS HB2 H 2.052 0.020 2 629 63 63 LYS HB3 H 2.052 0.020 2 630 63 63 LYS HG2 H 1.300 0.020 2 631 63 63 LYS HG3 H 1.300 0.020 2 632 63 63 LYS HE2 H 2.934 0.020 2 633 63 63 LYS HE3 H 2.934 0.020 2 634 63 63 LYS C C 176.768 0.400 1 635 63 63 LYS CA C 55.736 0.400 1 636 63 63 LYS CB C 33.030 0.400 1 637 63 63 LYS CG C 26.345 0.400 1 638 63 63 LYS CE C 43.056 0.400 1 639 63 63 LYS N N 119.190 0.400 1 640 64 64 SER H H 8.786 0.020 1 641 64 64 SER HA H 5.754 0.020 1 642 64 64 SER C C 179.265 0.400 1 643 64 64 SER CA C 59.082 0.400 1 644 64 64 SER CB C 63.389 0.400 1 645 64 64 SER N N 113.539 0.400 1 646 65 65 CYS H H 8.967 0.020 1 647 65 65 CYS HA H 4.535 0.020 1 648 65 65 CYS HB2 H 3.058 0.020 2 649 65 65 CYS HB3 H 2.812 0.020 2 650 65 65 CYS C C 172.245 0.400 1 651 65 65 CYS CA C 60.527 0.400 1 652 65 65 CYS CB C 26.128 0.400 1 653 65 65 CYS N N 124.227 0.400 1 654 66 66 ALA H H 8.413 0.020 1 655 66 66 ALA HA H 3.909 0.020 1 656 66 66 ALA HB H 1.096 0.020 1 657 66 66 ALA C C 176.650 0.400 1 658 66 66 ALA CA C 53.180 0.400 1 659 66 66 ALA CB C 17.664 0.400 1 660 66 66 ALA N N 122.329 0.400 1 661 67 67 CYS H H 7.991 0.020 1 662 67 67 CYS HA H 2.974 0.020 1 663 67 67 CYS HB2 H 3.266 0.020 2 664 67 67 CYS HB3 H 1.760 0.020 2 665 67 67 CYS CA C 59.987 0.400 1 666 67 67 CYS CB C 23.629 0.400 1 667 67 67 CYS N N 105.372 0.400 1 668 68 68 HIS HB2 H 2.907 0.020 2 669 68 68 HIS HB3 H 2.907 0.020 2 670 68 68 HIS C C 177.196 0.400 1 671 68 68 HIS CA C 57.603 0.400 1 672 68 68 HIS CB C 30.070 0.400 1 673 69 69 PHE H H 6.411 0.020 1 674 69 69 PHE HA H 4.470 0.020 1 675 69 69 PHE HB2 H 2.965 0.020 2 676 69 69 PHE HB3 H 2.965 0.020 2 677 69 69 PHE HD1 H 6.891 0.020 1 678 69 69 PHE HD2 H 6.891 0.020 1 679 69 69 PHE HE1 H 7.168 0.020 1 680 69 69 PHE HE2 H 7.168 0.020 1 681 69 69 PHE C C 175.367 0.400 1 682 69 69 PHE CA C 56.653 0.400 1 683 69 69 PHE CB C 36.865 0.400 1 684 69 69 PHE N N 110.902 0.400 1 685 70 70 LEU H H 6.991 0.020 1 686 70 70 LEU HA H 4.792 0.020 1 687 70 70 LEU HB2 H 1.179 0.020 2 688 70 70 LEU HB3 H 0.830 0.020 2 689 70 70 LEU HD1 H 1.019 0.020 2 690 70 70 LEU HD2 H 0.504 0.020 2 691 70 70 LEU C C 175.773 0.400 1 692 70 70 LEU CA C 54.037 0.400 1 693 70 70 LEU CB C 40.622 0.400 1 694 70 70 LEU CG C 26.512 0.400 1 695 70 70 LEU CD1 C 23.221 0.400 1 696 70 70 LEU N N 119.404 0.400 1 697 71 71 TYR H H 7.370 0.020 1 698 71 71 TYR HA H 5.000 0.020 1 699 71 71 TYR HB2 H 3.252 0.020 2 700 71 71 TYR HB3 H 3.252 0.020 2 701 71 71 TYR HD1 H 7.152 0.020 1 702 71 71 TYR HD2 H 7.152 0.020 1 703 71 71 TYR HE1 H 6.686 0.020 1 704 71 71 TYR HE2 H 6.686 0.020 1 705 71 71 TYR CA C 56.317 0.400 1 706 71 71 TYR CB C 37.876 0.400 1 707 71 71 TYR CE2 C 119.334 0.400 1 708 71 71 TYR N N 119.227 0.400 1 709 73 73 PRO HA H 4.146 0.020 1 710 73 73 PRO HB2 H 2.251 0.020 2 711 73 73 PRO HB3 H 1.886 0.020 2 712 73 73 PRO HG2 H 2.407 0.020 2 713 73 73 PRO C C 178.099 0.400 1 714 73 73 PRO CA C 66.372 0.400 1 715 73 73 PRO CB C 32.648 0.400 1 716 74 74 GLU H H 8.381 0.020 1 717 74 74 GLU HA H 4.364 0.020 1 718 74 74 GLU HB2 H 2.220 0.020 2 719 74 74 GLU HB3 H 1.712 0.020 2 720 74 74 GLU HG2 H 2.240 0.020 2 721 74 74 GLU HG3 H 2.240 0.020 2 722 74 74 GLU C C 176.945 0.400 1 723 74 74 GLU CA C 55.889 0.400 1 724 74 74 GLU CB C 28.971 0.400 1 725 74 74 GLU CG C 36.751 0.400 1 726 74 74 GLU N N 111.114 0.400 1 727 75 75 THR H H 8.389 0.020 1 728 75 75 THR HA H 4.011 0.020 1 729 75 75 THR HB H 4.021 0.020 1 730 75 75 THR HG2 H 1.112 0.020 1 731 75 75 THR C C 174.141 0.400 1 732 75 75 THR CA C 63.719 0.400 1 733 75 75 THR CB C 68.079 0.400 1 734 75 75 THR CG2 C 23.260 0.400 1 735 75 75 THR N N 122.290 0.400 1 736 76 76 SER H H 7.861 0.020 1 737 76 76 SER HA H 4.326 0.020 1 738 76 76 SER HB2 H 4.244 0.020 2 739 76 76 SER HB3 H 3.772 0.020 2 740 76 76 SER C C 175.787 0.400 1 741 76 76 SER CA C 58.198 0.400 1 742 76 76 SER CB C 63.817 0.400 1 743 76 76 SER N N 120.788 0.400 1 744 77 77 ASP H H 9.005 0.020 1 745 77 77 ASP HA H 4.543 0.020 1 746 77 77 ASP HB2 H 2.729 0.020 2 747 77 77 ASP HB3 H 2.729 0.020 2 748 77 77 ASP C C 179.237 0.400 1 749 77 77 ASP CA C 57.303 0.400 1 750 77 77 ASP CB C 40.217 0.400 1 751 77 77 ASP N N 130.310 0.400 1 752 78 78 ARG H H 8.266 0.020 1 753 78 78 ARG HA H 4.154 0.020 1 754 78 78 ARG HB2 H 1.869 0.020 2 755 78 78 ARG HB3 H 1.869 0.020 2 756 78 78 ARG HG2 H 1.737 0.020 2 757 78 78 ARG HG3 H 1.737 0.020 2 758 78 78 ARG HD2 H 3.254 0.020 2 759 78 78 ARG HD3 H 3.254 0.020 2 760 78 78 ARG C C 179.272 0.400 1 761 78 78 ARG CA C 58.785 0.400 1 762 78 78 ARG CB C 30.166 0.400 1 763 78 78 ARG CG C 27.434 0.400 1 764 78 78 ARG CD C 43.345 0.400 1 765 78 78 ARG N N 121.701 0.400 1 766 79 79 LEU H H 7.507 0.020 1 767 79 79 LEU HA H 4.229 0.020 1 768 79 79 LEU HB2 H 1.882 0.020 2 769 79 79 LEU HB3 H 1.356 0.020 2 770 79 79 LEU HG H 1.802 0.020 1 771 79 79 LEU HD1 H 1.175 0.020 2 772 79 79 LEU HD2 H 0.993 0.020 2 773 79 79 LEU C C 179.377 0.400 1 774 79 79 LEU CA C 57.331 0.400 1 775 79 79 LEU CB C 41.363 0.400 1 776 79 79 LEU CG C 26.595 0.400 1 777 79 79 LEU CD2 C 22.350 0.400 1 778 79 79 LEU N N 118.903 0.400 1 779 80 80 MET H H 8.173 0.020 1 780 80 80 MET HA H 3.995 0.020 1 781 80 80 MET HB2 H 1.981 0.020 2 782 80 80 MET HB3 H 1.793 0.020 2 783 80 80 MET HG2 H 2.428 0.020 2 784 80 80 MET HG3 H 2.191 0.020 2 785 80 80 MET HE H 1.970 0.020 1 786 80 80 MET C C 179.536 0.400 1 787 80 80 MET CA C 59.355 0.400 1 788 80 80 MET CB C 31.462 0.400 1 789 80 80 MET CE C 17.305 0.400 1 790 80 80 MET N N 118.610 0.400 1 791 81 81 ALA H H 7.656 0.020 1 792 81 81 ALA HA H 4.212 0.020 1 793 81 81 ALA HB H 1.508 0.020 1 794 81 81 ALA C C 180.960 0.400 1 795 81 81 ALA CA C 55.112 0.400 1 796 81 81 ALA CB C 17.873 0.400 1 797 81 81 ALA N N 121.483 0.400 1 798 82 82 GLN H H 7.705 0.020 1 799 82 82 GLN HA H 3.884 0.020 1 800 82 82 GLN HB2 H 2.127 0.020 2 801 82 82 GLN HG2 H 2.622 0.020 2 802 82 82 GLN HG3 H 2.318 0.020 2 803 82 82 GLN HE21 H 7.237 0.020 2 804 82 82 GLN HE22 H 6.760 0.020 2 805 82 82 GLN C C 178.654 0.400 1 806 82 82 GLN CA C 58.786 0.400 1 807 82 82 GLN CB C 28.913 0.400 1 808 82 82 GLN CG C 34.630 0.400 1 809 82 82 GLN N N 119.523 0.400 1 810 82 82 GLN NE2 N 109.921 0.400 1 811 83 83 ILE H H 8.143 0.020 1 812 83 83 ILE HA H 3.069 0.020 1 813 83 83 ILE HB H 1.954 0.020 1 814 83 83 ILE HG12 H 1.162 0.020 2 815 83 83 ILE HG13 H 1.162 0.020 2 816 83 83 ILE HG2 H 0.821 0.020 1 817 83 83 ILE HD1 H 0.857 0.020 1 818 83 83 ILE C C 176.002 0.400 1 819 83 83 ILE CA C 65.961 0.400 1 820 83 83 ILE CB C 38.468 0.400 1 821 83 83 ILE CG1 C 30.015 0.400 1 822 83 83 ILE CG2 C 16.004 0.400 1 823 83 83 ILE CD1 C 14.736 0.400 1 824 83 83 ILE N N 122.172 0.400 1 825 84 84 GLN H H 7.172 0.020 1 826 84 84 GLN HA H 3.696 0.020 1 827 84 84 GLN HB2 H 2.246 0.020 2 828 84 84 GLN HB3 H 1.988 0.020 2 829 84 84 GLN HG2 H 2.480 0.020 2 830 84 84 GLN HG3 H 2.480 0.020 2 831 84 84 GLN C C 177.764 0.400 1 832 84 84 GLN CA C 58.524 0.400 1 833 84 84 GLN CB C 27.555 0.400 1 834 84 84 GLN CG C 32.610 0.400 1 835 84 84 GLN N N 116.867 0.400 1 836 85 85 GLY H H 8.134 0.020 1 837 85 85 GLY HA2 H 3.856 0.020 2 838 85 85 GLY HA3 H 3.660 0.020 2 839 85 85 GLY C C 174.819 0.400 1 840 85 85 GLY CA C 47.177 0.400 1 841 85 85 GLY N N 104.601 0.400 1 842 86 86 ALA H H 7.662 0.020 1 843 86 86 ALA HA H 3.801 0.020 1 844 86 86 ALA HB H 1.163 0.020 1 845 86 86 ALA C C 179.724 0.400 1 846 86 86 ALA CA C 55.538 0.400 1 847 86 86 ALA CB C 17.590 0.400 1 848 86 86 ALA N N 123.919 0.400 1 849 87 87 LEU H H 7.247 0.020 1 850 87 87 LEU HA H 3.279 0.020 1 851 87 87 LEU HB2 H 1.489 0.020 2 852 87 87 LEU HB3 H 1.489 0.020 2 853 87 87 LEU HG H 1.434 0.020 1 854 87 87 LEU HD1 H -0.709 0.020 2 855 87 87 LEU HD2 H 0.461 0.020 2 856 87 87 LEU C C 179.643 0.400 1 857 87 87 LEU CA C 56.746 0.400 1 858 87 87 LEU CB C 40.491 0.400 1 859 87 87 LEU CD1 C 26.699 0.400 1 860 87 87 LEU CD2 C 21.204 0.400 1 861 87 87 LEU N N 116.420 0.400 1 862 88 88 ASP H H 8.592 0.020 1 863 88 88 ASP HA H 4.543 0.020 1 864 88 88 ASP HB2 H 2.814 0.020 2 865 88 88 ASP HB3 H 2.814 0.020 2 866 88 88 ASP C C 178.923 0.400 1 867 88 88 ASP CA C 57.537 0.400 1 868 88 88 ASP CB C 40.325 0.400 1 869 88 88 ASP N N 118.461 0.400 1 870 89 89 GLU H H 8.278 0.020 1 871 89 89 GLU HA H 4.292 0.020 1 872 89 89 GLU HB2 H 2.188 0.020 2 873 89 89 GLU HB3 H 1.862 0.020 2 874 89 89 GLU HG2 H 2.496 0.020 2 875 89 89 GLU HG3 H 2.267 0.020 2 876 89 89 GLU C C 175.276 0.400 1 877 89 89 GLU CA C 56.202 0.400 1 878 89 89 GLU CB C 29.572 0.400 1 879 89 89 GLU CG C 36.983 0.400 1 880 89 89 GLU N N 116.198 0.400 1 881 90 90 ARG H H 8.002 0.020 1 882 90 90 ARG HA H 3.842 0.020 1 883 90 90 ARG HB2 H 2.357 0.020 2 884 90 90 ARG HB3 H 1.852 0.020 2 885 90 90 ARG HG2 H 1.772 0.020 2 886 90 90 ARG HG3 H 1.772 0.020 2 887 90 90 ARG HD2 H 3.293 0.020 2 888 90 90 ARG HD3 H 3.293 0.020 2 889 90 90 ARG C C 173.904 0.400 1 890 90 90 ARG CA C 57.181 0.400 1 891 90 90 ARG CB C 27.002 0.400 1 892 90 90 ARG CD C 43.768 0.400 1 893 90 90 ARG N N 118.576 0.400 1 894 91 91 ARG H H 8.610 0.020 1 895 91 91 ARG HA H 4.721 0.020 1 896 91 91 ARG HB2 H 1.848 0.020 2 897 91 91 ARG HB3 H 1.604 0.020 2 898 91 91 ARG HG2 H 1.634 0.020 2 899 91 91 ARG HG3 H 1.634 0.020 2 900 91 91 ARG HD2 H 3.259 0.020 2 901 91 91 ARG HD3 H 3.259 0.020 2 902 91 91 ARG C C 174.392 0.400 1 903 91 91 ARG CA C 54.543 0.400 1 904 91 91 ARG CB C 34.078 0.400 1 905 91 91 ARG CG C 27.983 0.400 1 906 91 91 ARG CD C 43.314 0.400 1 907 91 91 ARG N N 118.134 0.400 1 908 92 92 GLU H H 8.200 0.020 1 909 92 92 GLU HA H 4.540 0.020 1 910 92 92 GLU HB2 H 2.099 0.020 2 911 92 92 GLU HB3 H 2.099 0.020 2 912 92 92 GLU HG2 H 2.505 0.020 2 913 92 92 GLU HG3 H 2.505 0.020 2 914 92 92 GLU C C 176.671 0.400 1 915 92 92 GLU CA C 56.192 0.400 1 916 92 92 GLU CB C 30.248 0.400 1 917 92 92 GLU CG C 36.939 0.400 1 918 92 92 GLU N N 117.875 0.400 1 919 93 93 PHE H H 8.459 0.020 1 920 93 93 PHE HA H 4.806 0.020 1 921 93 93 PHE HB2 H 3.091 0.020 2 922 93 93 PHE HB3 H 2.385 0.020 2 923 93 93 PHE HD1 H 7.026 0.020 1 924 93 93 PHE HD2 H 7.026 0.020 1 925 93 93 PHE HE1 H 7.202 0.020 1 926 93 93 PHE HE2 H 7.202 0.020 1 927 93 93 PHE C C 171.254 0.400 1 928 93 93 PHE CA C 57.953 0.400 1 929 93 93 PHE CB C 44.032 0.400 1 930 93 93 PHE N N 123.846 0.400 1 931 94 94 LYS H H 7.225 0.020 1 932 94 94 LYS HA H 5.371 0.020 1 933 94 94 LYS HB2 H 1.670 0.020 2 934 94 94 LYS HB3 H 1.527 0.020 2 935 94 94 LYS HG2 H 1.310 0.020 2 936 94 94 LYS HG3 H 1.136 0.020 2 937 94 94 LYS HD2 H 1.547 0.020 2 938 94 94 LYS HD3 H 1.547 0.020 2 939 94 94 LYS HE2 H 2.886 0.020 2 940 94 94 LYS HE3 H 2.886 0.020 2 941 94 94 LYS C C 174.849 0.400 1 942 94 94 LYS CA C 54.141 0.400 1 943 94 94 LYS CB C 35.831 0.400 1 944 94 94 LYS CG C 23.507 0.400 1 945 94 94 LYS CD C 29.464 0.400 1 946 94 94 LYS CE C 41.361 0.400 1 947 94 94 LYS N N 127.256 0.400 1 948 95 95 THR H H 8.643 0.020 1 949 95 95 THR HA H 4.360 0.020 1 950 95 95 THR HB H 3.701 0.020 1 951 95 95 THR HG2 H 0.920 0.020 1 952 95 95 THR C C 170.838 0.400 1 953 95 95 THR CA C 61.327 0.400 1 954 95 95 THR CB C 68.474 0.400 1 955 95 95 THR CG2 C 20.053 0.400 1 956 95 95 THR N N 117.583 0.400 1 957 96 96 GLU H H 7.739 0.020 1 958 96 96 GLU HA H 5.718 0.020 1 959 96 96 GLU HB2 H 1.909 0.020 2 960 96 96 GLU HB3 H 1.909 0.020 2 961 96 96 GLU HG2 H 2.131 0.020 2 962 96 96 GLU HG3 H 2.131 0.020 2 963 96 96 GLU C C 175.599 0.400 1 964 96 96 GLU CA C 54.301 0.400 1 965 96 96 GLU CB C 32.285 0.400 1 966 96 96 GLU CG C 36.320 0.400 1 967 96 96 GLU N N 120.967 0.400 1 968 97 97 LEU H H 8.973 0.020 1 969 97 97 LEU HA H 4.487 0.020 1 970 97 97 LEU HB2 H 1.570 0.020 2 971 97 97 LEU HB3 H 1.570 0.020 2 972 97 97 LEU HG H 0.351 0.020 1 973 97 97 LEU HD1 H 0.252 0.020 2 974 97 97 LEU HD2 H 0.252 0.020 2 975 97 97 LEU C C 171.987 0.400 1 976 97 97 LEU CA C 55.294 0.400 1 977 97 97 LEU CB C 43.181 0.400 1 978 97 97 LEU CG C 27.390 0.400 1 979 97 97 LEU CD1 C 24.362 0.400 1 980 97 97 LEU CD2 C 20.706 0.400 1 981 97 97 LEU N N 123.540 0.400 1 982 98 98 VAL H H 7.716 0.020 1 983 98 98 VAL HA H 3.545 0.020 1 984 98 98 VAL HB H 1.054 0.020 1 985 98 98 VAL HG1 H 0.108 0.020 2 986 98 98 VAL HG2 H -0.560 0.020 2 987 98 98 VAL C C 173.853 0.400 1 988 98 98 VAL CA C 62.124 0.400 1 989 98 98 VAL CB C 31.248 0.400 1 990 98 98 VAL CG1 C 21.659 0.400 1 991 98 98 VAL CG2 C 19.760 0.400 1 992 98 98 VAL N N 119.860 0.400 1 993 99 99 PHE H H 8.123 0.020 1 994 99 99 PHE HA H 5.363 0.020 1 995 99 99 PHE HB2 H 2.982 0.020 2 996 99 99 PHE HB3 H 1.741 0.020 2 997 99 99 PHE HD1 H 7.252 0.020 1 998 99 99 PHE HD2 H 7.252 0.020 1 999 99 99 PHE C C 173.766 0.400 1 1000 99 99 PHE CA C 51.206 0.400 1 1001 99 99 PHE CB C 45.268 0.400 1 1002 99 99 PHE N N 127.379 0.400 1 1003 100 100 TYR H H 9.076 0.020 1 1004 100 100 TYR HA H 4.920 0.020 1 1005 100 100 TYR HB2 H 2.594 0.020 2 1006 100 100 TYR HB3 H 2.481 0.020 2 1007 100 100 TYR HD1 H 7.132 0.020 1 1008 100 100 TYR HD2 H 7.132 0.020 1 1009 100 100 TYR HE1 H 6.542 0.020 1 1010 100 100 TYR HE2 H 6.542 0.020 1 1011 100 100 TYR C C 177.047 0.400 1 1012 100 100 TYR CA C 57.401 0.400 1 1013 100 100 TYR CB C 40.284 0.400 1 1014 100 100 TYR CE2 C 117.208 0.400 1 1015 100 100 TYR N N 116.293 0.400 1 1016 101 101 LYS H H 8.998 0.020 1 1017 101 101 LYS HA H 4.411 0.020 1 1018 101 101 LYS HG2 H 1.654 0.020 2 1019 101 101 LYS HG3 H 1.654 0.020 2 1020 101 101 LYS HD2 H 1.269 0.020 2 1021 101 101 LYS HD3 H 1.269 0.020 2 1022 101 101 LYS HE2 H 2.864 0.020 2 1023 101 101 LYS HE3 H 2.864 0.020 2 1024 101 101 LYS C C 177.167 0.400 1 1025 101 101 LYS CA C 56.292 0.400 1 1026 101 101 LYS CB C 34.514 0.400 1 1027 101 101 LYS N N 121.770 0.400 1 1028 102 102 LYS H H 8.664 0.020 1 1029 102 102 LYS HA H 3.914 0.020 1 1030 102 102 LYS HB2 H 2.275 0.020 2 1031 102 102 LYS HB3 H 2.275 0.020 2 1032 102 102 LYS HD2 H 1.967 0.020 2 1033 102 102 LYS HD3 H 1.967 0.020 2 1034 102 102 LYS C C 176.141 0.400 1 1035 102 102 LYS CA C 59.338 0.400 1 1036 102 102 LYS CB C 31.114 0.400 1 1037 102 102 LYS N N 122.568 0.400 1 1038 103 103 GLY H H 8.591 0.020 1 1039 103 103 GLY HA2 H 4.218 0.020 2 1040 103 103 GLY HA3 H 3.855 0.020 2 1041 103 103 GLY C C 175.784 0.400 1 1042 103 103 GLY CA C 45.438 0.400 1 1043 103 103 GLY N N 112.842 0.400 1 1044 104 104 GLY H H 8.582 0.020 1 1045 104 104 GLY HA2 H 4.470 0.020 2 1046 104 104 GLY HA3 H 3.942 0.020 2 1047 104 104 GLY C C 174.671 0.400 1 1048 104 104 GLY CA C 45.838 0.400 1 1049 104 104 GLY N N 107.948 0.400 1 1050 105 105 THR H H 7.445 0.020 1 1051 105 105 THR HA H 4.297 0.020 1 1052 105 105 THR HB H 4.023 0.020 1 1053 105 105 THR HG2 H 1.304 0.020 1 1054 105 105 THR C C 173.504 0.400 1 1055 105 105 THR CA C 63.283 0.400 1 1056 105 105 THR CB C 69.516 0.400 1 1057 105 105 THR CG2 C 21.947 0.400 1 1058 105 105 THR N N 115.493 0.400 1 1059 106 106 GLN H H 8.704 0.020 1 1060 106 106 GLN HA H 4.610 0.020 1 1061 106 106 GLN HB2 H 1.488 0.020 2 1062 106 106 GLN HB3 H 1.488 0.020 2 1063 106 106 GLN HG2 H 1.754 0.020 2 1064 106 106 GLN HG3 H 1.754 0.020 2 1065 106 106 GLN HE21 H 6.931 0.020 2 1066 106 106 GLN HE22 H 6.889 0.020 2 1067 106 106 GLN C C 175.797 0.400 1 1068 106 106 GLN CA C 55.093 0.400 1 1069 106 106 GLN CB C 30.858 0.400 1 1070 106 106 GLN CG C 33.739 0.400 1 1071 106 106 GLN N N 125.808 0.400 1 1072 106 106 GLN NE2 N 111.335 0.400 1 1073 107 107 PHE H H 9.207 0.020 1 1074 107 107 PHE HA H 4.867 0.020 1 1075 107 107 PHE HB2 H 3.031 0.020 2 1076 107 107 PHE HB3 H 2.939 0.020 2 1077 107 107 PHE HE1 H 7.093 0.020 1 1078 107 107 PHE HE2 H 7.093 0.020 1 1079 107 107 PHE C C 172.760 0.400 1 1080 107 107 PHE CA C 56.325 0.400 1 1081 107 107 PHE CB C 41.147 0.400 1 1082 107 107 PHE N N 119.843 0.400 1 1083 108 108 TRP H H 8.697 0.020 1 1084 108 108 TRP HA H 4.375 0.020 1 1085 108 108 TRP HB2 H 2.759 0.020 2 1086 108 108 TRP HB3 H 2.759 0.020 2 1087 108 108 TRP HD1 H 7.124 0.020 1 1088 108 108 TRP HE1 H 10.212 0.020 1 1089 108 108 TRP HE3 H 7.346 0.020 1 1090 108 108 TRP HZ2 H 7.066 0.020 1 1091 108 108 TRP HH2 H 7.153 0.020 1 1092 108 108 TRP C C 174.551 0.400 1 1093 108 108 TRP CA C 57.870 0.400 1 1094 108 108 TRP CB C 30.659 0.400 1 1095 108 108 TRP CD1 C 125.174 0.400 1 1096 108 108 TRP CE3 C 114.981 0.400 1 1097 108 108 TRP CZ2 C 114.882 0.400 1 1098 108 108 TRP CH2 C 125.687 0.400 1 1099 108 108 TRP N N 122.503 0.400 1 1100 108 108 TRP NE1 N 128.977 0.400 1 1101 109 109 CYS H H 9.406 0.020 1 1102 109 109 CYS HA H 5.501 0.020 1 1103 109 109 CYS HB2 H 2.604 0.020 2 1104 109 109 CYS HB3 H 2.412 0.020 2 1105 109 109 CYS C C 173.532 0.400 1 1106 109 109 CYS CA C 55.569 0.400 1 1107 109 109 CYS CB C 31.180 0.400 1 1108 109 109 CYS N N 125.300 0.400 1 1109 110 110 LEU H H 9.400 0.020 1 1110 110 110 LEU HA H 4.886 0.020 1 1111 110 110 LEU HB2 H 2.031 0.020 2 1112 110 110 LEU HB3 H 1.474 0.020 2 1113 110 110 LEU HD1 H 0.890 0.020 2 1114 110 110 LEU HD2 H 0.890 0.020 2 1115 110 110 LEU C C 174.219 0.400 1 1116 110 110 LEU CA C 54.497 0.400 1 1117 110 110 LEU CB C 43.038 0.400 1 1118 110 110 LEU CD1 C 25.788 0.400 1 1119 110 110 LEU CD2 C 23.717 0.400 1 1120 110 110 LEU N N 129.692 0.400 1 1121 111 111 LEU H H 9.027 0.020 1 1122 111 111 LEU HA H 5.039 0.020 1 1123 111 111 LEU HB2 H 1.587 0.020 2 1124 111 111 LEU HB3 H 1.175 0.020 2 1125 111 111 LEU HG H 1.440 0.020 1 1126 111 111 LEU HD1 H 0.681 0.020 2 1127 111 111 LEU HD2 H 0.681 0.020 2 1128 111 111 LEU C C 173.858 0.400 1 1129 111 111 LEU CA C 53.454 0.400 1 1130 111 111 LEU CB C 45.807 0.400 1 1131 111 111 LEU CG C 27.256 0.400 1 1132 111 111 LEU CD1 C 25.368 0.400 1 1133 111 111 LEU N N 134.636 0.400 1 1134 112 112 ASP H H 8.528 0.020 1 1135 112 112 ASP HA H 5.377 0.020 1 1136 112 112 ASP HB2 H 2.597 0.020 2 1137 112 112 ASP HB3 H 2.363 0.020 2 1138 112 112 ASP C C 174.521 0.400 1 1139 112 112 ASP CA C 53.295 0.400 1 1140 112 112 ASP CB C 44.787 0.400 1 1141 112 112 ASP N N 125.447 0.400 1 1142 113 113 ILE H H 9.292 0.020 1 1143 113 113 ILE HA H 4.944 0.020 1 1144 113 113 ILE HB H 1.964 0.020 1 1145 113 113 ILE HG12 H 1.695 0.020 2 1146 113 113 ILE HG13 H 1.695 0.020 2 1147 113 113 ILE HG2 H 0.658 0.020 1 1148 113 113 ILE HD1 H 0.840 0.020 1 1149 113 113 ILE C C 175.767 0.400 1 1150 113 113 ILE CA C 61.117 0.400 1 1151 113 113 ILE CB C 40.584 0.400 1 1152 113 113 ILE CG1 C 28.112 0.400 1 1153 113 113 ILE CG2 C 17.343 0.400 1 1154 113 113 ILE CD1 C 15.122 0.400 1 1155 113 113 ILE N N 123.542 0.400 1 1156 114 114 VAL H H 9.310 0.020 1 1157 114 114 VAL HA H 4.689 0.020 1 1158 114 114 VAL HB H 2.001 0.020 1 1159 114 114 VAL HG1 H 0.856 0.020 2 1160 114 114 VAL HG2 H 0.856 0.020 2 1161 114 114 VAL C C 174.343 0.400 1 1162 114 114 VAL CA C 59.214 0.400 1 1163 114 114 VAL CB C 36.089 0.400 1 1164 114 114 VAL CG1 C 20.868 0.400 1 1165 114 114 VAL CG2 C 21.034 0.400 1 1166 114 114 VAL N N 126.829 0.400 1 1167 115 115 PRO HA H 4.549 0.020 1 1168 115 115 PRO HB2 H 2.043 0.020 2 1169 115 115 PRO HB3 H 2.043 0.020 2 1170 115 115 PRO HG2 H 1.928 0.020 2 1171 115 115 PRO HG3 H 1.928 0.020 2 1172 115 115 PRO HD2 H 3.413 0.020 2 1173 115 115 PRO HD3 H 3.413 0.020 2 1174 115 115 PRO C C 175.347 0.400 1 1175 115 115 PRO CA C 62.534 0.400 1 1176 115 115 PRO CB C 32.576 0.400 1 1177 115 115 PRO CG C 26.976 0.400 1 1178 115 115 PRO CD C 49.404 0.400 1 1179 116 116 ILE H H 9.012 0.020 1 1180 116 116 ILE HA H 4.296 0.020 1 1181 116 116 ILE HB H 1.838 0.020 1 1182 116 116 ILE HG2 H 0.895 0.020 1 1183 116 116 ILE HD1 H 0.636 0.020 1 1184 116 116 ILE C C 175.306 0.400 1 1185 116 116 ILE CA C 59.481 0.400 1 1186 116 116 ILE CB C 37.877 0.400 1 1187 116 116 ILE CG1 C 26.264 0.400 1 1188 116 116 ILE CG2 C 17.036 0.400 1 1189 116 116 ILE CD1 C 11.939 0.400 1 1190 116 116 ILE N N 125.929 0.400 1 1191 117 117 LYS H H 8.652 0.020 1 1192 117 117 LYS HA H 5.313 0.020 1 1193 117 117 LYS HG2 H 0.975 0.020 2 1194 117 117 LYS HG3 H 0.975 0.020 2 1195 117 117 LYS HD2 H 1.652 0.020 2 1196 117 117 LYS HD3 H 1.652 0.020 2 1197 117 117 LYS HE2 H 2.897 0.020 2 1198 117 117 LYS HE3 H 2.897 0.020 2 1199 117 117 LYS C C 177.161 0.400 1 1200 117 117 LYS CA C 54.777 0.400 1 1201 117 117 LYS CB C 35.690 0.400 1 1202 117 117 LYS CG C 27.175 0.400 1 1203 117 117 LYS N N 127.019 0.400 1 1204 118 118 ASN H H 8.352 0.020 1 1205 118 118 ASN HA H 4.708 0.020 1 1206 118 118 ASN HB2 H 3.330 0.020 2 1207 118 118 ASN HB3 H 2.490 0.020 2 1208 118 118 ASN C C 177.637 0.400 1 1209 118 118 ASN CA C 50.607 0.400 1 1210 118 118 ASN CB C 38.617 0.400 1 1211 118 118 ASN N N 117.450 0.400 1 1212 119 119 GLU H H 9.327 0.020 1 1213 119 119 GLU HA H 4.136 0.020 1 1214 119 119 GLU HB2 H 2.085 0.020 2 1215 119 119 GLU HB3 H 2.085 0.020 2 1216 119 119 GLU HG2 H 2.373 0.020 2 1217 119 119 GLU HG3 H 2.373 0.020 2 1218 119 119 GLU C C 177.254 0.400 1 1219 119 119 GLU CA C 59.145 0.400 1 1220 119 119 GLU CB C 28.359 0.400 1 1221 119 119 GLU CG C 36.308 0.400 1 1222 119 119 GLU N N 118.904 0.400 1 1223 120 120 LYS H H 7.346 0.020 1 1224 120 120 LYS HA H 4.383 0.020 1 1225 120 120 LYS HB2 H 2.010 0.020 2 1226 120 120 LYS HG2 H 1.649 0.020 2 1227 120 120 LYS HG3 H 1.649 0.020 2 1228 120 120 LYS HD2 H 1.384 0.020 2 1229 120 120 LYS HD3 H 1.384 0.020 2 1230 120 120 LYS HE2 H 2.954 0.020 2 1231 120 120 LYS HE3 H 2.954 0.020 2 1232 120 120 LYS C C 176.796 0.400 1 1233 120 120 LYS CA C 55.741 0.400 1 1234 120 120 LYS CB C 32.618 0.400 1 1235 120 120 LYS CG C 25.215 0.400 1 1236 120 120 LYS CD C 29.055 0.400 1 1237 120 120 LYS CE C 41.930 0.400 1 1238 120 120 LYS N N 117.614 0.400 1 1239 121 121 GLY H H 8.028 0.020 1 1240 121 121 GLY HA2 H 4.272 0.020 2 1241 121 121 GLY HA3 H 3.610 0.020 2 1242 121 121 GLY C C 173.501 0.400 1 1243 121 121 GLY CA C 45.425 0.400 1 1244 121 121 GLY N N 107.107 0.400 1 1245 122 122 GLU H H 7.752 0.020 1 1246 122 122 GLU HA H 4.290 0.020 1 1247 122 122 GLU HB2 H 2.075 0.020 2 1248 122 122 GLU HB3 H 1.792 0.020 2 1249 122 122 GLU HG2 H 2.075 0.020 2 1250 122 122 GLU HG3 H 2.075 0.020 2 1251 122 122 GLU C C 176.484 0.400 1 1252 122 122 GLU CA C 54.583 0.400 1 1253 122 122 GLU CB C 30.170 0.400 1 1254 122 122 GLU CG C 36.021 0.400 1 1255 122 122 GLU N N 120.774 0.400 1 1256 123 123 VAL H H 8.920 0.020 1 1257 123 123 VAL HA H 3.812 0.020 1 1258 123 123 VAL HB H 1.871 0.020 1 1259 123 123 VAL HG1 H 0.907 0.020 2 1260 123 123 VAL HG2 H 0.314 0.020 2 1261 123 123 VAL C C 175.798 0.400 1 1262 123 123 VAL CA C 63.964 0.400 1 1263 123 123 VAL CB C 30.531 0.400 1 1264 123 123 VAL CG1 C 22.867 0.400 1 1265 123 123 VAL CG2 C 21.693 0.400 1 1266 123 123 VAL N N 123.894 0.400 1 1267 124 124 VAL H H 8.416 0.020 1 1268 124 124 VAL HA H 4.402 0.020 1 1269 124 124 VAL HB H 2.134 0.020 1 1270 124 124 VAL HG1 H 0.823 0.020 2 1271 124 124 VAL HG2 H 0.802 0.020 2 1272 124 124 VAL C C 176.423 0.400 1 1273 124 124 VAL CA C 61.981 0.400 1 1274 124 124 VAL CB C 33.503 0.400 1 1275 124 124 VAL CG1 C 22.615 0.400 1 1276 124 124 VAL CG2 C 18.876 0.400 1 1277 124 124 VAL N N 120.217 0.400 1 1278 125 125 LEU H H 7.719 0.020 1 1279 125 125 LEU HA H 5.467 0.020 1 1280 125 125 LEU HB2 H 1.463 0.020 2 1281 125 125 LEU HB3 H 1.463 0.020 2 1282 125 125 LEU HD1 H 0.998 0.020 2 1283 125 125 LEU HD2 H 0.860 0.020 2 1284 125 125 LEU C C 174.195 0.400 1 1285 125 125 LEU CA C 52.893 0.400 1 1286 125 125 LEU CB C 49.372 0.400 1 1287 125 125 LEU CG C 27.559 0.400 1 1288 125 125 LEU CD1 C 24.224 0.400 1 1289 125 125 LEU N N 121.140 0.400 1 1290 126 126 PHE H H 9.035 0.020 1 1291 126 126 PHE HA H 4.943 0.020 1 1292 126 126 PHE HB2 H 2.528 0.020 2 1293 126 126 PHE HB3 H 2.528 0.020 2 1294 126 126 PHE HD1 H 6.627 0.020 1 1295 126 126 PHE HD2 H 6.627 0.020 1 1296 126 126 PHE HE1 H 7.280 0.020 1 1297 126 126 PHE HE2 H 7.280 0.020 1 1298 126 126 PHE C C 174.751 0.400 1 1299 126 126 PHE CA C 57.261 0.400 1 1300 126 126 PHE CB C 42.112 0.400 1 1301 126 126 PHE CD1 C 131.460 0.400 1 1302 126 126 PHE N N 115.982 0.400 1 1303 127 127 LEU H H 8.960 0.020 1 1304 127 127 LEU HA H 4.774 0.020 1 1305 127 127 LEU HB2 H 1.754 0.020 2 1306 127 127 LEU HB3 H 0.864 0.020 2 1307 127 127 LEU HG H 1.022 0.020 1 1308 127 127 LEU HD1 H -0.104 0.020 2 1309 127 127 LEU HD2 H -0.104 0.020 2 1310 127 127 LEU C C 174.541 0.400 1 1311 127 127 LEU CA C 54.887 0.400 1 1312 127 127 LEU CB C 42.550 0.400 1 1313 127 127 LEU CD1 C 24.987 0.400 1 1314 127 127 LEU N N 126.327 0.400 1 1315 128 128 VAL H H 8.701 0.020 1 1316 128 128 VAL HA H 5.036 0.020 1 1317 128 128 VAL HB H 2.179 0.020 1 1318 128 128 VAL HG1 H 0.877 0.020 2 1319 128 128 VAL HG2 H 0.787 0.020 2 1320 128 128 VAL C C 174.717 0.400 1 1321 128 128 VAL CA C 61.662 0.400 1 1322 128 128 VAL CB C 32.441 0.400 1 1323 128 128 VAL CG1 C 21.139 0.400 1 1324 128 128 VAL CG2 C 19.713 0.400 1 1325 128 128 VAL N N 129.202 0.400 1 1326 129 129 SER H H 9.411 0.020 1 1327 129 129 SER HA H 5.673 0.020 1 1328 129 129 SER HB2 H 3.953 0.020 2 1329 129 129 SER HB3 H 3.662 0.020 2 1330 129 129 SER C C 173.995 0.400 1 1331 129 129 SER CA C 57.066 0.400 1 1332 129 129 SER CB C 66.206 0.400 1 1333 129 129 SER N N 121.726 0.400 1 1334 130 130 HIS H H 8.720 0.020 1 1335 130 130 HIS HA H 5.194 0.020 1 1336 130 130 HIS HB2 H 3.082 0.020 2 1337 130 130 HIS HB3 H 3.082 0.020 2 1338 130 130 HIS C C 175.632 0.400 1 1339 130 130 HIS CA C 56.783 0.400 1 1340 130 130 HIS CB C 35.998 0.400 1 1341 130 130 HIS N N 120.471 0.400 1 1342 131 131 LYS H H 8.731 0.020 1 1343 131 131 LYS HA H 4.900 0.020 1 1344 131 131 LYS HB2 H 2.022 0.020 2 1345 131 131 LYS HB3 H 2.022 0.020 2 1346 131 131 LYS HG2 H 1.663 0.020 2 1347 131 131 LYS HG3 H 1.384 0.020 2 1348 131 131 LYS HD2 H 1.436 0.020 2 1349 131 131 LYS HD3 H 1.436 0.020 2 1350 131 131 LYS HE2 H 3.061 0.020 2 1351 131 131 LYS HE3 H 3.061 0.020 2 1352 131 131 LYS C C 175.054 0.400 1 1353 131 131 LYS CA C 55.173 0.400 1 1354 131 131 LYS CB C 35.958 0.400 1 1355 131 131 LYS CG C 25.491 0.400 1 1356 131 131 LYS CD C 29.777 0.400 1 1357 131 131 LYS CE C 42.139 0.400 1 1358 131 131 LYS N N 125.352 0.400 1 1359 132 132 ASP H H 9.365 0.020 1 1360 132 132 ASP HA H 5.380 0.020 1 1361 132 132 ASP HB2 H 3.063 0.020 2 1362 132 132 ASP HB3 H 2.435 0.020 2 1363 132 132 ASP C C 177.656 0.400 1 1364 132 132 ASP CA C 54.442 0.400 1 1365 132 132 ASP CB C 40.255 0.400 1 1366 132 132 ASP N N 125.464 0.400 1 1367 133 133 ILE H H 8.942 0.020 1 1368 133 133 ILE HA H 4.815 0.020 1 1369 133 133 ILE HB H 2.309 0.020 1 1370 133 133 ILE HG12 H 1.177 0.020 2 1371 133 133 ILE HG13 H 1.013 0.020 2 1372 133 133 ILE HG2 H 0.916 0.020 1 1373 133 133 ILE HD1 H 0.766 0.020 1 1374 133 133 ILE C C 176.443 0.400 1 1375 133 133 ILE CA C 61.107 0.400 1 1376 133 133 ILE CB C 37.816 0.400 1 1377 133 133 ILE CG1 C 26.987 0.400 1 1378 133 133 ILE CG2 C 18.329 0.400 1 1379 133 133 ILE CD1 C 14.751 0.400 1 1380 133 133 ILE N N 123.103 0.400 1 1381 134 134 THR H H 9.016 0.020 1 1382 134 134 THR HA H 4.295 0.020 1 1383 134 134 THR HB H 3.844 0.020 1 1384 134 134 THR HG2 H 1.463 0.020 1 1385 134 134 THR C C 175.971 0.400 1 1386 134 134 THR CA C 68.673 0.400 1 1387 134 134 THR CB C 68.760 0.400 1 1388 134 134 THR CG2 C 22.083 0.400 1 1389 134 134 THR N N 121.627 0.400 1 1390 135 135 ASP H H 8.800 0.020 1 1391 135 135 ASP HA H 4.436 0.020 1 1392 135 135 ASP HB2 H 2.609 0.020 2 1393 135 135 ASP HB3 H 2.609 0.020 2 1394 135 135 ASP C C 176.976 0.400 1 1395 135 135 ASP CA C 56.409 0.400 1 1396 135 135 ASP CB C 40.208 0.400 1 1397 135 135 ASP N N 119.785 0.400 1 1398 136 136 ASN H H 7.961 0.020 1 1399 136 136 ASN HA H 4.604 0.020 1 1400 136 136 ASN HB2 H 2.792 0.020 2 1401 136 136 ASN HB3 H 2.792 0.020 2 1402 136 136 ASN HD21 H 7.540 0.020 2 1403 136 136 ASN HD22 H 6.918 0.020 2 1404 136 136 ASN C C 176.099 0.400 1 1405 136 136 ASN CA C 54.295 0.400 1 1406 136 136 ASN CB C 38.782 0.400 1 1407 136 136 ASN N N 117.871 0.400 1 1408 136 136 ASN ND2 N 111.333 0.400 1 1409 137 137 LYS H H 7.785 0.020 1 1410 137 137 LYS HA H 4.056 0.020 1 1411 137 137 LYS HB2 H 1.417 0.020 2 1412 137 137 LYS HB3 H 1.417 0.020 2 1413 137 137 LYS HG2 H 0.921 0.020 2 1414 137 137 LYS HG3 H 0.617 0.020 2 1415 137 137 LYS HD2 H 1.970 0.020 2 1416 137 137 LYS HD3 H 1.970 0.020 2 1417 137 137 LYS C C 177.120 0.400 1 1418 137 137 LYS CA C 56.114 0.400 1 1419 137 137 LYS CB C 31.768 0.400 1 1420 137 137 LYS CG C 23.810 0.400 1 1421 137 137 LYS CD C 27.790 0.400 1 1422 137 137 LYS CE C 41.261 0.400 1 1423 137 137 LYS N N 119.384 0.400 1 1424 138 138 LYS H H 7.907 0.020 1 1425 138 138 LYS HA H 4.160 0.020 1 1426 138 138 LYS HB2 H 1.789 0.020 2 1427 138 138 LYS HB3 H 1.789 0.020 2 1428 138 138 LYS HG2 H 1.437 0.020 2 1429 138 138 LYS HG3 H 1.376 0.020 2 1430 138 138 LYS C C 176.764 0.400 1 1431 138 138 LYS CA C 57.199 0.400 1 1432 138 138 LYS CB C 32.714 0.400 1 1433 138 138 LYS CG C 24.879 0.400 1 1434 138 138 LYS CD C 29.170 0.400 1 1435 138 138 LYS CE C 41.928 0.400 1 1436 138 138 LYS N N 120.445 0.400 1 1437 139 139 ASP H H 8.173 0.020 1 1438 139 139 ASP HA H 4.555 0.020 1 1439 139 139 ASP HB2 H 2.708 0.020 2 1440 139 139 ASP HB3 H 2.617 0.020 2 1441 139 139 ASP C C 176.595 0.400 1 1442 139 139 ASP CA C 54.785 0.400 1 1443 139 139 ASP CB C 40.890 0.400 1 1444 139 139 ASP N N 120.059 0.400 1 stop_ save_