data_25398 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of N-terminal domain from A. ventricosus minor ampullate spidroin (MiSp) at pH 5.5 ; _BMRB_accession_number 25398 _BMRB_flat_file_name bmr25398.str _Entry_type original _Submission_date 2014-12-17 _Accession_date 2014-12-17 _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 Otikovs Martins . . 2 Jaudzems Kristaps . . 3 Chen Gefei . . 4 Nordling Kerstin . . 5 Rising Anna . . 6 Johansson Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 718 "13C chemical shifts" 469 "15N chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25397 'N-terminal domain from A. ventricosus minor ampullate spidroin (MiSp) at pH 7.2' stop_ _Original_release_date 2015-08-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of N-terminal domain from A. ventricosus minor ampullate spidroin (MiSp) at pH 5.5 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Otikovs Martins . . 2 Jaudzems Kristaps . . 3 Chen Gefei . . 4 Nordling Kerstin . . 5 Rising Anna . . 6 Johansson Jan . . stop_ _Journal_abbreviation 'To be Published' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain from A. ventricosus minor ampullate spidroin (MiSp) at pH 5.5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $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 14067.897 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; GSGNSQPIWTNPNAAMTMTN NLVQCASRSGVLTADQMDDM GMMADSVNSQMQKMGPNPPQ HRLRAMNTAMAAEVAEVVAT SPPQSYSAVLNTIGACLRES MMQATGSVDNAFTNEVMQLV KMLSADSANEVST ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 ASN 5 SER 6 GLN 7 PRO 8 ILE 9 TRP 10 THR 11 ASN 12 PRO 13 ASN 14 ALA 15 ALA 16 MET 17 THR 18 MET 19 THR 20 ASN 21 ASN 22 LEU 23 VAL 24 GLN 25 CYS 26 ALA 27 SER 28 ARG 29 SER 30 GLY 31 VAL 32 LEU 33 THR 34 ALA 35 ASP 36 GLN 37 MET 38 ASP 39 ASP 40 MET 41 GLY 42 MET 43 MET 44 ALA 45 ASP 46 SER 47 VAL 48 ASN 49 SER 50 GLN 51 MET 52 GLN 53 LYS 54 MET 55 GLY 56 PRO 57 ASN 58 PRO 59 PRO 60 GLN 61 HIS 62 ARG 63 LEU 64 ARG 65 ALA 66 MET 67 ASN 68 THR 69 ALA 70 MET 71 ALA 72 ALA 73 GLU 74 VAL 75 ALA 76 GLU 77 VAL 78 VAL 79 ALA 80 THR 81 SER 82 PRO 83 PRO 84 GLN 85 SER 86 TYR 87 SER 88 ALA 89 VAL 90 LEU 91 ASN 92 THR 93 ILE 94 GLY 95 ALA 96 CYS 97 LEU 98 ARG 99 GLU 100 SER 101 MET 102 MET 103 GLN 104 ALA 105 THR 106 GLY 107 SER 108 VAL 109 ASP 110 ASN 111 ALA 112 PHE 113 THR 114 ASN 115 GLU 116 VAL 117 MET 118 GLN 119 LEU 120 VAL 121 LYS 122 MET 123 LEU 124 SER 125 ALA 126 ASP 127 SER 128 ALA 129 ASN 130 GLU 131 VAL 132 SER 133 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 25397 entity 100.00 133 100.00 100.00 8.55e-90 PDB 2MX8 "Nmr Structure Of N-terminal Domain From A. Ventricosus Minor Ampullate Spidroin (misp) At Ph 7.2" 100.00 133 100.00 100.00 8.55e-90 PDB 2MX9 "Nmr Structure Of N-terminal Domain From A. Ventricosus Minor Ampullate Spidroin (misp) At Ph 5.5" 100.00 133 100.00 100.00 8.55e-90 GB AFV31615 "minor ampullate spidroin [Araneus ventricosus]" 96.99 1766 100.00 100.00 1.64e-96 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 spiders 182803 Eukaryota Metazoa Araneus ventricosus 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(DE3) pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 20 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' 'sodium acetate' 20 mM '[U-99% 2H]' 'protease inhibitor cocktail' 0.01 tablet/100mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 11.3 mg/mL '[U-99% 13C; U-99% 15N]' $entity 11.3 mg/mL 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' 'sodium acetate' 20 mM [U-2H] 'protease inhibitor cocktail' 0.01 tablet/100mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1b loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.9.0 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'T. Herrmann, F. Fiorito, J. Volk' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'equipped with HCN cold probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'equipped with TXI room temperature probe' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_13C,15N_filtered_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N filtered 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' 0.04 . M pH 5.5 . pH pressure 1 . atm temperature 295 . 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 water C 13 protons ppm 4.8 internal indirect . . . 0.251449530 water H 1 protons ppm 4.8 internal indirect . . . 1 water N 15 protons ppm 4.8 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D 13C,15N filtered 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 entity_1 _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 3 3 GLY H H 8.594 0.000 1 2 3 3 GLY HA2 H 3.960 0.000 2 3 3 3 GLY HA3 H 3.960 0.000 2 4 3 3 GLY C C 173.680 0.000 1 5 3 3 GLY CA C 45.386 0.000 1 6 3 3 GLY N N 110.712 0.000 1 7 4 4 ASN H H 8.330 0.000 1 8 4 4 ASN HA H 4.660 0.000 1 9 4 4 ASN HB2 H 2.716 0.000 2 10 4 4 ASN HB3 H 2.786 0.000 2 11 4 4 ASN C C 175.024 0.000 1 12 4 4 ASN CA C 53.420 0.000 1 13 4 4 ASN CB C 38.753 0.000 1 14 4 4 ASN N N 118.736 0.000 1 15 5 5 SER H H 8.291 0.000 1 16 5 5 SER HA H 4.438 0.000 1 17 5 5 SER HB2 H 3.834 0.000 2 18 5 5 SER HB3 H 3.834 0.000 2 19 5 5 SER C C 173.883 0.000 1 20 5 5 SER CA C 58.170 0.000 1 21 5 5 SER CB C 63.896 0.000 1 22 5 5 SER N N 116.188 0.000 1 23 6 6 GLN H H 8.361 0.000 1 24 6 6 GLN HA H 4.589 0.000 1 25 6 6 GLN HB2 H 2.035 0.000 2 26 6 6 GLN HB3 H 1.867 0.000 2 27 6 6 GLN HG2 H 2.315 0.000 2 28 6 6 GLN HG3 H 2.315 0.000 2 29 6 6 GLN HE21 H 7.464 0.000 2 30 6 6 GLN HE22 H 6.833 0.000 2 31 6 6 GLN CA C 53.836 0.000 1 32 6 6 GLN CB C 29.175 0.000 1 33 6 6 GLN CG C 33.595 0.000 1 34 6 6 GLN N N 122.886 0.000 1 35 6 6 GLN NE2 N 112.013 0.000 1 36 7 7 PRO HA H 4.420 0.000 1 37 7 7 PRO HB2 H 2.305 0.000 2 38 7 7 PRO HB3 H 2.305 0.000 2 39 7 7 PRO HG2 H 1.863 0.000 2 40 7 7 PRO HG3 H 1.926 0.000 2 41 7 7 PRO HD2 H 3.440 0.000 2 42 7 7 PRO HD3 H 3.779 0.000 2 43 7 7 PRO CA C 63.100 0.000 1 44 7 7 PRO CB C 33.838 0.000 1 45 7 7 PRO CG C 27.549 0.000 1 46 7 7 PRO CD C 50.749 0.000 1 47 8 8 ILE HA H 3.928 0.000 1 48 8 8 ILE HB H 1.694 0.000 1 49 8 8 ILE HG12 H 0.891 0.000 2 50 8 8 ILE HG13 H 0.934 0.000 2 51 8 8 ILE HG2 H 0.497 0.000 1 52 8 8 ILE HD1 H 0.559 0.000 1 53 8 8 ILE CA C 63.077 0.000 1 54 8 8 ILE CB C 37.947 0.000 1 55 8 8 ILE CG1 C 28.572 0.000 1 56 8 8 ILE CG2 C 17.166 0.000 1 57 8 8 ILE CD1 C 14.169 0.000 1 58 9 9 TRP HA H 4.285 0.000 1 59 9 9 TRP HB2 H 3.156 0.000 2 60 9 9 TRP HB3 H 3.070 0.000 2 61 9 9 TRP HD1 H 7.031 0.000 1 62 9 9 TRP HE1 H 9.652 0.000 1 63 9 9 TRP HE3 H 7.373 0.000 1 64 9 9 TRP HZ2 H 7.316 0.000 1 65 9 9 TRP HZ3 H 6.963 0.000 1 66 9 9 TRP HH2 H 7.039 0.000 1 67 9 9 TRP CA C 57.917 0.000 1 68 9 9 TRP CB C 29.132 0.000 1 69 9 9 TRP CD1 C 127.188 0.000 1 70 9 9 TRP CE3 C 119.846 0.000 1 71 9 9 TRP CZ2 C 114.062 0.000 1 72 9 9 TRP CZ3 C 121.562 0.000 1 73 9 9 TRP CH2 C 124.221 0.000 1 74 10 10 THR H H 7.419 0.000 1 75 10 10 THR HA H 4.236 0.000 1 76 10 10 THR CA C 63.181 0.000 1 77 10 10 THR N N 107.750 0.000 1 78 11 11 ASN H H 7.701 0.000 1 79 11 11 ASN HA H 5.175 0.000 1 80 11 11 ASN HB2 H 3.073 0.000 2 81 11 11 ASN HB3 H 2.669 0.000 2 82 11 11 ASN HD21 H 7.758 0.000 2 83 11 11 ASN HD22 H 7.077 0.000 2 84 11 11 ASN CB C 39.800 0.000 1 85 11 11 ASN N N 119.554 0.000 1 86 11 11 ASN ND2 N 113.640 0.000 1 87 12 12 PRO HA H 4.079 0.000 1 88 12 12 PRO HB2 H 2.299 0.000 2 89 12 12 PRO HB3 H 2.042 0.000 2 90 12 12 PRO HG2 H 2.202 0.000 2 91 12 12 PRO HG3 H 1.967 0.000 2 92 12 12 PRO HD2 H 3.723 0.000 2 93 12 12 PRO HD3 H 4.038 0.000 2 94 12 12 PRO CA C 65.278 0.000 1 95 12 12 PRO CB C 32.466 0.000 1 96 12 12 PRO CG C 27.715 0.000 1 97 12 12 PRO CD C 50.792 0.000 1 98 13 13 ASN H H 8.082 0.000 1 99 13 13 ASN HA H 4.385 0.000 1 100 13 13 ASN HB2 H 2.773 0.000 2 101 13 13 ASN HB3 H 2.773 0.000 2 102 13 13 ASN HD21 H 7.670 0.000 2 103 13 13 ASN HD22 H 6.965 0.000 2 104 13 13 ASN C C 177.744 0.000 1 105 13 13 ASN CA C 56.539 0.000 1 106 13 13 ASN CB C 38.222 0.000 1 107 13 13 ASN N N 114.928 0.000 1 108 13 13 ASN ND2 N 113.218 0.000 1 109 14 14 ALA H H 7.663 0.000 1 110 14 14 ALA HA H 4.100 0.000 1 111 14 14 ALA HB H 1.339 0.000 1 112 14 14 ALA C C 178.964 0.000 1 113 14 14 ALA CA C 54.623 0.000 1 114 14 14 ALA CB C 18.502 0.000 1 115 14 14 ALA N N 123.796 0.000 1 116 15 15 ALA H H 7.867 0.000 1 117 15 15 ALA HA H 3.337 0.000 1 118 15 15 ALA HB H 0.748 0.000 1 119 15 15 ALA CA C 55.448 0.000 1 120 15 15 ALA CB C 17.173 0.000 1 121 15 15 ALA N N 120.002 0.000 1 122 16 16 MET H H 8.168 0.000 1 123 16 16 MET HA H 3.984 0.000 1 124 16 16 MET HB2 H 2.160 0.000 2 125 16 16 MET HB3 H 2.120 0.000 2 126 16 16 MET HG2 H 2.570 0.000 2 127 16 16 MET HG3 H 2.494 0.000 2 128 16 16 MET HE H 2.047 0.000 1 129 16 16 MET CA C 59.260 0.000 1 130 16 16 MET CB C 33.585 0.000 1 131 16 16 MET CG C 32.187 0.000 1 132 16 16 MET CE C 17.180 0.000 1 133 16 16 MET N N 119.113 0.000 1 134 17 17 THR H H 8.128 0.000 1 135 17 17 THR HA H 4.177 0.000 1 136 17 17 THR HB H 3.953 0.000 1 137 17 17 THR HG2 H 1.201 0.000 1 138 17 17 THR CA C 67.073 0.000 1 139 17 17 THR CB C 66.818 0.000 1 140 17 17 THR CG2 C 21.530 0.000 1 141 17 17 THR N N 117.768 0.000 1 142 18 18 MET H H 8.533 0.000 1 143 18 18 MET HA H 3.751 0.000 1 144 18 18 MET HB2 H 1.781 0.000 2 145 18 18 MET HB3 H 1.684 0.000 2 146 18 18 MET HG2 H 2.143 0.000 2 147 18 18 MET HG3 H 2.244 0.000 2 148 18 18 MET HE H 2.284 0.000 1 149 18 18 MET CA C 59.822 0.000 1 150 18 18 MET CB C 31.631 0.000 1 151 18 18 MET CG C 31.657 0.000 1 152 18 18 MET CE C 19.125 0.000 1 153 18 18 MET N N 121.262 0.000 1 154 19 19 THR H H 7.988 0.000 1 155 19 19 THR HA H 3.570 0.000 1 156 19 19 THR HB H 4.237 0.000 1 157 19 19 THR HG1 H 4.355 0.000 1 158 19 19 THR HG2 H 1.148 0.000 1 159 19 19 THR CA C 68.295 0.000 1 160 19 19 THR CB C 69.635 0.000 1 161 19 19 THR CG2 C 21.529 0.000 1 162 19 19 THR N N 115.934 0.000 1 163 20 20 ASN H H 8.228 0.000 1 164 20 20 ASN HA H 4.385 0.000 1 165 20 20 ASN HB2 H 2.816 0.000 2 166 20 20 ASN HB3 H 2.708 0.000 2 167 20 20 ASN HD21 H 7.488 0.000 2 168 20 20 ASN HD22 H 7.320 0.000 2 169 20 20 ASN CA C 56.747 0.000 1 170 20 20 ASN CB C 38.236 0.000 1 171 20 20 ASN N N 118.717 0.000 1 172 20 20 ASN ND2 N 113.232 0.000 1 173 21 21 ASN H H 8.450 0.000 1 174 21 21 ASN HA H 4.348 0.000 1 175 21 21 ASN HB2 H 2.943 0.000 2 176 21 21 ASN HB3 H 2.812 0.000 2 177 21 21 ASN HD21 H 7.352 0.000 2 178 21 21 ASN HD22 H 6.899 0.000 2 179 21 21 ASN C C 175.556 0.000 1 180 21 21 ASN CA C 56.531 0.000 1 181 21 21 ASN CB C 37.719 0.000 1 182 21 21 ASN N N 119.958 0.000 1 183 21 21 ASN ND2 N 110.274 0.000 1 184 22 22 LEU H H 8.736 0.000 1 185 22 22 LEU HA H 3.860 0.000 1 186 22 22 LEU HB2 H 2.287 0.000 2 187 22 22 LEU HB3 H 1.681 0.000 2 188 22 22 LEU HG H 1.392 0.000 1 189 22 22 LEU HD1 H 0.907 0.000 2 190 22 22 LEU HD2 H 0.828 0.000 2 191 22 22 LEU C C 177.948 0.000 1 192 22 22 LEU CA C 59.288 0.000 1 193 22 22 LEU CB C 41.478 0.000 1 194 22 22 LEU CG C 27.594 0.000 1 195 22 22 LEU CD1 C 27.008 0.000 2 196 22 22 LEU CD2 C 23.842 0.000 2 197 22 22 LEU N N 124.346 0.000 1 198 23 23 VAL H H 7.755 0.000 1 199 23 23 VAL HA H 3.359 0.000 1 200 23 23 VAL HB H 2.181 0.000 1 201 23 23 VAL HG1 H 1.073 0.000 2 202 23 23 VAL HG2 H 0.873 0.000 2 203 23 23 VAL CA C 67.709 0.000 1 204 23 23 VAL CB C 31.657 0.000 1 205 23 23 VAL CG1 C 23.973 0.000 2 206 23 23 VAL CG2 C 21.502 0.000 2 207 23 23 VAL N N 118.323 0.000 1 208 24 24 GLN H H 7.757 0.000 1 209 24 24 GLN HA H 4.043 0.000 1 210 24 24 GLN HB2 H 2.108 0.000 2 211 24 24 GLN HB3 H 2.108 0.000 2 212 24 24 GLN HG2 H 2.457 0.000 2 213 24 24 GLN HG3 H 2.400 0.000 2 214 24 24 GLN HE21 H 6.847 0.000 2 215 24 24 GLN HE22 H 7.457 0.000 2 216 24 24 GLN C C 177.756 0.000 1 217 24 24 GLN CA C 59.004 0.000 1 218 24 24 GLN CB C 28.471 0.000 1 219 24 24 GLN CG C 33.861 0.000 1 220 24 24 GLN N N 119.130 0.000 1 221 24 24 GLN NE2 N 111.901 0.000 1 222 25 25 CYS H H 8.652 0.000 1 223 25 25 CYS HA H 4.106 0.000 1 224 25 25 CYS HB2 H 3.165 0.000 2 225 25 25 CYS HB3 H 3.199 0.000 2 226 25 25 CYS C C 176.952 0.000 1 227 25 25 CYS CA C 59.813 0.000 1 228 25 25 CYS CB C 36.590 0.000 1 229 25 25 CYS N N 119.999 0.000 1 230 26 26 ALA H H 8.644 0.000 1 231 26 26 ALA HA H 3.767 0.000 1 232 26 26 ALA HB H 1.375 0.000 1 233 26 26 ALA C C 180.809 0.000 1 234 26 26 ALA CA C 55.132 0.000 1 235 26 26 ALA CB C 17.974 0.000 1 236 26 26 ALA N N 122.924 0.000 1 237 27 27 SER H H 8.698 0.000 1 238 27 27 SER HA H 4.181 0.000 1 239 27 27 SER HB2 H 4.078 0.000 2 240 27 27 SER HB3 H 4.048 0.000 2 241 27 27 SER C C 176.572 0.000 1 242 27 27 SER CA C 61.944 0.000 1 243 27 27 SER CB C 63.100 0.000 1 244 27 27 SER N N 116.635 0.000 1 245 28 28 ARG H H 8.046 0.000 1 246 28 28 ARG HA H 4.132 0.000 1 247 28 28 ARG HB2 H 1.905 0.000 2 248 28 28 ARG HB3 H 1.905 0.000 2 249 28 28 ARG HG2 H 1.750 0.000 2 250 28 28 ARG HG3 H 1.750 0.000 2 251 28 28 ARG HD2 H 3.131 0.000 2 252 28 28 ARG HD3 H 3.192 0.000 2 253 28 28 ARG HE H 7.201 0.000 1 254 28 28 ARG C C 177.729 0.000 1 255 28 28 ARG CA C 58.195 0.000 1 256 28 28 ARG CB C 30.304 0.000 1 257 28 28 ARG CG C 27.805 0.000 1 258 28 28 ARG CD C 43.682 0.000 1 259 28 28 ARG N N 118.687 0.000 1 260 28 28 ARG NE N 84.537 0.000 1 261 29 29 SER H H 7.375 0.000 1 262 29 29 SER HA H 4.161 0.000 1 263 29 29 SER HB2 H 3.934 0.000 2 264 29 29 SER HB3 H 4.016 0.000 2 265 29 29 SER HG H 5.482 0.000 1 266 29 29 SER C C 175.487 0.000 1 267 29 29 SER CA C 61.086 0.000 1 268 29 29 SER CB C 64.085 0.000 1 269 29 29 SER N N 113.678 0.000 1 270 30 30 GLY H H 7.342 0.000 1 271 30 30 GLY HA2 H 3.966 0.000 2 272 30 30 GLY HA3 H 4.117 0.000 2 273 30 30 GLY C C 174.680 0.000 1 274 30 30 GLY CA C 46.509 0.000 1 275 30 30 GLY N N 109.875 0.000 1 276 31 31 VAL H H 7.748 0.000 1 277 31 31 VAL HA H 4.153 0.000 1 278 31 31 VAL HB H 2.105 0.000 1 279 31 31 VAL HG1 H 0.847 0.000 2 280 31 31 VAL HG2 H 0.876 0.000 2 281 31 31 VAL C C 175.813 0.000 1 282 31 31 VAL CA C 62.155 0.000 1 283 31 31 VAL CB C 33.138 0.000 1 284 31 31 VAL CG1 C 21.541 0.000 2 285 31 31 VAL CG2 C 20.706 0.000 2 286 31 31 VAL N N 115.318 0.000 1 287 32 32 LEU H H 8.174 0.000 1 288 32 32 LEU HA H 4.362 0.000 1 289 32 32 LEU HB2 H 1.607 0.000 2 290 32 32 LEU HB3 H 1.665 0.000 2 291 32 32 LEU HG H 1.526 0.000 1 292 32 32 LEU HD1 H 0.812 0.000 2 293 32 32 LEU HD2 H 0.670 0.000 2 294 32 32 LEU CA C 55.953 0.000 1 295 32 32 LEU CB C 41.773 0.000 1 296 32 32 LEU CG C 30.280 0.000 1 297 32 32 LEU CD1 C 25.624 0.000 2 298 32 32 LEU CD2 C 26.294 0.000 2 299 32 32 LEU N N 121.693 0.000 1 300 33 33 THR H H 9.183 0.000 1 301 33 33 THR HA H 4.285 0.000 1 302 33 33 THR HB H 4.751 0.000 1 303 33 33 THR HG2 H 1.344 0.000 1 304 33 33 THR C C 174.962 0.000 1 305 33 33 THR CA C 60.838 0.000 1 306 33 33 THR CB C 69.633 0.000 1 307 33 33 THR CG2 C 22.063 0.000 1 308 33 33 THR N N 112.806 0.000 1 309 34 34 ALA H H 8.878 0.000 1 310 34 34 ALA HA H 4.054 0.000 1 311 34 34 ALA HB H 1.441 0.000 1 312 34 34 ALA CA C 55.686 0.000 1 313 34 34 ALA CB C 17.699 0.000 1 314 34 34 ALA N N 123.035 0.000 1 315 35 35 ASP H H 8.250 0.000 1 316 35 35 ASP HA H 3.844 0.000 1 317 35 35 ASP HB2 H 1.294 0.000 2 318 35 35 ASP HB3 H 2.265 0.000 2 319 35 35 ASP CA C 57.277 0.000 1 320 35 35 ASP CB C 39.559 0.000 1 321 35 35 ASP N N 118.729 0.000 1 322 36 36 GLN H H 7.514 0.000 1 323 36 36 GLN HA H 3.954 0.000 1 324 36 36 GLN HB2 H 1.636 0.000 2 325 36 36 GLN HB3 H 2.418 0.000 2 326 36 36 GLN HG2 H 2.214 0.000 2 327 36 36 GLN HG3 H 2.536 0.000 2 328 36 36 GLN HE21 H 7.659 0.000 2 329 36 36 GLN HE22 H 6.559 0.000 2 330 36 36 GLN C C 179.167 0.000 1 331 36 36 GLN CA C 59.219 0.000 1 332 36 36 GLN CB C 30.820 0.000 1 333 36 36 GLN CG C 36.045 0.000 1 334 36 36 GLN N N 118.285 0.000 1 335 36 36 GLN NE2 N 116.535 0.000 1 336 37 37 MET H H 8.586 0.000 1 337 37 37 MET HA H 4.234 0.000 1 338 37 37 MET HB2 H 2.014 0.000 2 339 37 37 MET HB3 H 2.164 0.000 2 340 37 37 MET HG2 H 2.731 0.000 2 341 37 37 MET HG3 H 2.328 0.000 2 342 37 37 MET HE H 2.036 0.000 1 343 37 37 MET CA C 56.587 0.000 1 344 37 37 MET CB C 30.387 0.000 1 345 37 37 MET CG C 31.338 0.000 1 346 37 37 MET CE C 15.407 0.000 1 347 37 37 MET N N 117.463 0.000 1 348 38 38 ASP H H 8.298 0.000 1 349 38 38 ASP HA H 4.474 0.000 1 350 38 38 ASP HB2 H 2.904 0.000 2 351 38 38 ASP HB3 H 2.904 0.000 2 352 38 38 ASP CA C 57.673 0.000 1 353 38 38 ASP CB C 41.777 0.000 1 354 38 38 ASP N N 123.766 0.000 1 355 39 39 ASP H H 8.228 0.000 1 356 39 39 ASP HA H 4.461 0.000 1 357 39 39 ASP HB2 H 2.472 0.000 2 358 39 39 ASP HB3 H 2.880 0.000 2 359 39 39 ASP CA C 57.884 0.000 1 360 39 39 ASP CB C 39.897 0.000 1 361 39 39 ASP N N 121.620 0.000 1 362 40 40 MET H H 8.423 0.000 1 363 40 40 MET HA H 4.240 0.000 1 364 40 40 MET HB2 H 2.715 0.000 2 365 40 40 MET HB3 H 2.488 0.000 2 366 40 40 MET HG2 H 2.026 0.000 2 367 40 40 MET HG3 H 2.115 0.000 2 368 40 40 MET HE H 1.797 0.000 1 369 40 40 MET CA C 57.686 0.000 1 370 40 40 MET CB C 33.852 0.000 1 371 40 40 MET CG C 30.551 0.000 1 372 40 40 MET CE C 17.402 0.000 1 373 40 40 MET N N 120.838 0.000 1 374 41 41 GLY H H 8.375 0.000 1 375 41 41 GLY HA2 H 4.068 0.000 2 376 41 41 GLY HA3 H 3.826 0.000 2 377 41 41 GLY C C 174.321 0.000 1 378 41 41 GLY CA C 47.232 0.000 1 379 41 41 GLY N N 107.745 0.000 1 380 42 42 MET H H 8.383 0.000 1 381 42 42 MET HA H 4.228 0.000 1 382 42 42 MET HB2 H 2.639 0.000 2 383 42 42 MET HB3 H 2.467 0.000 2 384 42 42 MET HG2 H 2.419 0.000 2 385 42 42 MET HG3 H 2.300 0.000 2 386 42 42 MET HE H 2.116 0.000 1 387 42 42 MET CA C 58.484 0.000 1 388 42 42 MET CB C 31.941 0.000 1 389 42 42 MET CG C 31.393 0.000 1 390 42 42 MET CE C 17.445 0.000 1 391 42 42 MET N N 122.924 0.000 1 392 43 43 MET H H 7.956 0.000 1 393 43 43 MET HA H 4.017 0.000 1 394 43 43 MET HB2 H 2.004 0.000 2 395 43 43 MET HB3 H 2.004 0.000 2 396 43 43 MET HG2 H 2.621 0.000 2 397 43 43 MET HG3 H 2.621 0.000 2 398 43 43 MET HE H 2.001 0.000 1 399 43 43 MET CA C 58.645 0.000 1 400 43 43 MET CB C 30.930 0.000 1 401 43 43 MET CG C 31.569 0.000 1 402 43 43 MET CE C 16.814 0.000 1 403 43 43 MET N N 122.077 0.000 1 404 44 44 ALA H H 8.074 0.000 1 405 44 44 ALA HA H 3.834 0.000 1 406 44 44 ALA HB H 1.466 0.000 1 407 44 44 ALA CA C 55.517 0.000 1 408 44 44 ALA CB C 18.020 0.000 1 409 44 44 ALA N N 121.676 0.000 1 410 45 45 ASP H H 8.415 0.000 1 411 45 45 ASP HA H 4.414 0.000 1 412 45 45 ASP HB2 H 2.737 0.000 2 413 45 45 ASP HB3 H 2.795 0.000 2 414 45 45 ASP CA C 57.645 0.000 1 415 45 45 ASP CB C 41.790 0.000 1 416 45 45 ASP N N 118.696 0.000 1 417 46 46 SER H H 8.322 0.000 1 418 46 46 SER HA H 4.168 0.000 1 419 46 46 SER HB2 H 4.036 0.000 2 420 46 46 SER HB3 H 3.971 0.000 2 421 46 46 SER CA C 61.429 0.000 1 422 46 46 SER CB C 63.111 0.000 1 423 46 46 SER N N 115.766 0.000 1 424 47 47 VAL H H 8.161 0.000 1 425 47 47 VAL HA H 3.693 0.000 1 426 47 47 VAL HB H 2.160 0.000 1 427 47 47 VAL HG1 H 1.133 0.000 2 428 47 47 VAL HG2 H 0.950 0.000 2 429 47 47 VAL C C 175.868 0.000 1 430 47 47 VAL CA C 66.923 0.000 1 431 47 47 VAL CB C 32.219 0.000 1 432 47 47 VAL CG1 C 22.818 0.000 2 433 47 47 VAL CG2 C 20.979 0.000 2 434 47 47 VAL N N 122.021 0.000 1 435 48 48 ASN H H 8.590 0.000 1 436 48 48 ASN HA H 4.335 0.000 1 437 48 48 ASN HB2 H 2.907 0.000 2 438 48 48 ASN HB3 H 2.730 0.000 2 439 48 48 ASN HD21 H 7.056 0.000 2 440 48 48 ASN HD22 H 7.464 0.000 2 441 48 48 ASN C C 178.057 0.000 1 442 48 48 ASN CA C 57.108 0.000 1 443 48 48 ASN CB C 38.740 0.000 1 444 48 48 ASN N N 117.937 0.000 1 445 48 48 ASN ND2 N 111.138 0.000 1 446 49 49 SER H H 8.452 0.000 1 447 49 49 SER HA H 4.158 0.000 1 448 49 49 SER HB2 H 4.001 0.000 2 449 49 49 SER HB3 H 3.947 0.000 2 450 49 49 SER C C 172.554 0.000 1 451 49 49 SER CA C 62.155 0.000 1 452 49 49 SER CB C 62.868 0.000 1 453 49 49 SER N N 114.096 0.000 1 454 50 50 GLN H H 8.018 0.000 1 455 50 50 GLN HA H 4.042 0.000 1 456 50 50 GLN HB2 H 2.221 0.000 2 457 50 50 GLN HB3 H 2.106 0.000 2 458 50 50 GLN HG2 H 2.548 0.000 2 459 50 50 GLN HG3 H 2.421 0.000 2 460 50 50 GLN HE21 H 7.072 0.000 2 461 50 50 GLN HE22 H 7.154 0.000 2 462 50 50 GLN CA C 58.923 0.000 1 463 50 50 GLN CB C 29.183 0.000 1 464 50 50 GLN CG C 34.920 0.000 1 465 50 50 GLN N N 120.023 0.000 1 466 50 50 GLN NE2 N 111.115 0.000 1 467 51 51 MET H H 8.679 0.000 1 468 51 51 MET HA H 4.263 0.000 1 469 51 51 MET HB2 H 2.371 0.000 2 470 51 51 MET HB3 H 2.012 0.000 2 471 51 51 MET HG2 H 2.725 0.000 2 472 51 51 MET HG3 H 2.654 0.000 2 473 51 51 MET HE H 1.971 0.000 1 474 51 51 MET C C 179.542 0.000 1 475 51 51 MET CA C 58.187 0.000 1 476 51 51 MET CB C 31.430 0.000 1 477 51 51 MET CG C 33.530 0.000 1 478 51 51 MET CE C 18.008 0.000 1 479 51 51 MET N N 118.698 0.000 1 480 52 52 GLN H H 7.932 0.000 1 481 52 52 GLN HA H 4.027 0.000 1 482 52 52 GLN HB2 H 2.153 0.000 2 483 52 52 GLN HB3 H 2.153 0.000 2 484 52 52 GLN HG2 H 2.552 0.000 2 485 52 52 GLN HG3 H 2.413 0.000 2 486 52 52 GLN HE21 H 6.796 0.000 2 487 52 52 GLN HE22 H 7.296 0.000 2 488 52 52 GLN C C 177.932 0.000 1 489 52 52 GLN CA C 58.564 0.000 1 490 52 52 GLN CB C 28.380 0.000 1 491 52 52 GLN CG C 33.923 0.000 1 492 52 52 GLN N N 117.852 0.000 1 493 52 52 GLN NE2 N 111.465 0.000 1 494 53 53 LYS H H 7.445 0.000 1 495 53 53 LYS HA H 4.203 0.000 1 496 53 53 LYS HB2 H 1.934 0.000 2 497 53 53 LYS HB3 H 1.853 0.000 2 498 53 53 LYS HG2 H 1.556 0.000 2 499 53 53 LYS HG3 H 1.453 0.000 2 500 53 53 LYS HD2 H 1.655 0.000 2 501 53 53 LYS HD3 H 1.655 0.000 2 502 53 53 LYS HE2 H 2.913 0.000 2 503 53 53 LYS HE3 H 2.913 0.000 2 504 53 53 LYS C C 177.651 0.000 1 505 53 53 LYS CA C 57.612 0.000 1 506 53 53 LYS CB C 33.024 0.000 1 507 53 53 LYS CG C 25.346 0.000 1 508 53 53 LYS CD C 29.453 0.000 1 509 53 53 LYS CE C 42.024 0.000 1 510 53 53 LYS N N 117.026 0.000 1 511 54 54 MET H H 7.655 0.000 1 512 54 54 MET HA H 4.215 0.000 1 513 54 54 MET HB2 H 2.283 0.000 2 514 54 54 MET HB3 H 1.988 0.000 2 515 54 54 MET HG2 H 2.659 0.000 2 516 54 54 MET HG3 H 2.884 0.000 2 517 54 54 MET HE H 1.996 0.000 1 518 54 54 MET C C 176.806 0.000 1 519 54 54 MET CA C 57.633 0.000 1 520 54 54 MET CB C 34.367 0.000 1 521 54 54 MET CG C 32.221 0.000 1 522 54 54 MET CE C 17.987 0.000 1 523 54 54 MET N N 116.552 0.000 1 524 55 55 GLY H H 7.573 0.000 1 525 55 55 GLY HA2 H 4.209 0.000 2 526 55 55 GLY HA3 H 3.896 0.000 2 527 55 55 GLY C C 171.006 0.000 1 528 55 55 GLY CA C 44.915 0.000 1 529 55 55 GLY N N 106.349 0.000 1 530 56 56 PRO HA H 4.354 0.000 1 531 56 56 PRO HB2 H 2.253 0.000 2 532 56 56 PRO HB3 H 1.910 0.000 2 533 56 56 PRO HG2 H 1.987 0.000 2 534 56 56 PRO HG3 H 1.987 0.000 2 535 56 56 PRO HD2 H 3.499 0.000 2 536 56 56 PRO HD3 H 3.673 0.000 2 537 56 56 PRO CA C 63.643 0.000 1 538 56 56 PRO CB C 32.419 0.000 1 539 56 56 PRO CG C 26.992 0.000 1 540 56 56 PRO CD C 49.431 0.000 1 541 57 57 ASN H H 8.831 0.000 1 542 57 57 ASN HA H 4.925 0.000 1 543 57 57 ASN HB2 H 2.760 0.000 2 544 57 57 ASN HB3 H 2.599 0.000 2 545 57 57 ASN HD21 H 6.877 0.000 2 546 57 57 ASN HD22 H 7.650 0.000 2 547 57 57 ASN C C 171.178 0.000 1 548 57 57 ASN CA C 52.228 0.000 1 549 57 57 ASN CB C 39.168 0.000 1 550 57 57 ASN N N 116.962 0.000 1 551 57 57 ASN ND2 N 113.176 0.000 1 552 58 58 PRO HA H 4.641 0.000 1 553 58 58 PRO HB2 H 1.677 0.000 2 554 58 58 PRO HB3 H 2.203 0.000 2 555 58 58 PRO HG2 H 1.972 0.000 2 556 58 58 PRO HG3 H 1.922 0.000 2 557 58 58 PRO HD2 H 3.499 0.000 2 558 58 58 PRO HD3 H 3.747 0.000 2 559 58 58 PRO CA C 63.648 0.000 1 560 58 58 PRO CB C 31.490 0.000 1 561 58 58 PRO CG C 27.579 0.000 1 562 58 58 PRO CD C 49.823 0.000 1 563 59 59 PRO HA H 4.539 0.000 1 564 59 59 PRO HB2 H 1.324 0.000 2 565 59 59 PRO HB3 H 2.391 0.000 2 566 59 59 PRO HG2 H 2.146 0.000 2 567 59 59 PRO HG3 H 1.678 0.000 2 568 59 59 PRO HD2 H 3.928 0.000 2 569 59 59 PRO HD3 H 3.418 0.000 2 570 59 59 PRO CA C 62.008 0.000 1 571 59 59 PRO CB C 32.486 0.000 1 572 59 59 PRO CG C 27.788 0.000 1 573 59 59 PRO CD C 50.533 0.000 1 574 60 60 GLN H H 9.110 0.000 1 575 60 60 GLN HA H 3.928 0.000 1 576 60 60 GLN HB2 H 2.253 0.000 2 577 60 60 GLN HB3 H 2.253 0.000 2 578 60 60 GLN HG2 H 2.512 0.000 2 579 60 60 GLN HG3 H 2.608 0.000 2 580 60 60 GLN HE21 H 7.684 0.000 2 581 60 60 GLN HE22 H 7.018 0.000 2 582 60 60 GLN C C 178.949 0.000 1 583 60 60 GLN CA C 60.113 0.000 1 584 60 60 GLN CB C 28.006 0.000 1 585 60 60 GLN CG C 34.559 0.000 1 586 60 60 GLN N N 124.193 0.000 1 587 60 60 GLN NE2 N 112.007 0.000 1 588 61 61 HIS H H 8.710 0.000 1 589 61 61 HIS HA H 4.325 0.000 1 590 61 61 HIS HB2 H 3.704 0.000 2 591 61 61 HIS HB3 H 3.352 0.000 2 592 61 61 HIS HD2 H 7.600 0.000 1 593 61 61 HIS HE1 H 9.423 0.000 1 594 61 61 HIS CA C 58.450 0.000 1 595 61 61 HIS CB C 26.746 0.000 1 596 61 61 HIS CD2 C 120.618 0.000 1 597 61 61 HIS CE1 C 138.444 0.000 1 598 61 61 HIS N N 113.960 0.000 1 599 62 62 ARG H H 6.599 0.000 1 600 62 62 ARG HA H 4.150 0.000 1 601 62 62 ARG HB2 H 1.713 0.000 2 602 62 62 ARG HB3 H 1.713 0.000 2 603 62 62 ARG HG2 H 1.382 0.000 2 604 62 62 ARG HG3 H 1.328 0.000 2 605 62 62 ARG HD2 H 2.975 0.000 2 606 62 62 ARG HD3 H 3.025 0.000 2 607 62 62 ARG HE H 7.305 0.000 1 608 62 62 ARG C C 178.066 0.000 1 609 62 62 ARG CA C 58.984 0.000 1 610 62 62 ARG CB C 30.843 0.000 1 611 62 62 ARG CG C 26.989 0.000 1 612 62 62 ARG CD C 43.513 0.000 1 613 62 62 ARG N N 119.603 0.000 1 614 62 62 ARG NE N 84.873 0.000 1 615 63 63 LEU H H 7.031 0.000 1 616 63 63 LEU HA H 3.949 0.000 1 617 63 63 LEU HB2 H 1.961 0.000 2 618 63 63 LEU HB3 H 1.806 0.000 2 619 63 63 LEU HG H 1.541 0.000 1 620 63 63 LEU HD1 H 0.858 0.000 2 621 63 63 LEU HD2 H 0.795 0.000 2 622 63 63 LEU C C 178.677 0.000 1 623 63 63 LEU CA C 57.861 0.000 1 624 63 63 LEU CB C 41.258 0.000 1 625 63 63 LEU CG C 27.096 0.000 1 626 63 63 LEU CD1 C 25.697 0.000 2 627 63 63 LEU CD2 C 23.179 0.000 2 628 63 63 LEU N N 119.184 0.000 1 629 64 64 ARG H H 8.304 0.000 1 630 64 64 ARG HA H 4.313 0.000 1 631 64 64 ARG HB2 H 1.772 0.000 2 632 64 64 ARG HB3 H 1.965 0.000 2 633 64 64 ARG HG2 H 1.688 0.000 2 634 64 64 ARG HG3 H 1.548 0.000 2 635 64 64 ARG C C 178.826 0.000 1 636 64 64 ARG CA C 59.111 0.000 1 637 64 64 ARG CB C 30.049 0.000 1 638 64 64 ARG CD C 45.360 0.000 1 639 64 64 ARG N N 119.504 0.000 1 640 65 65 ALA H H 7.494 0.000 1 641 65 65 ALA HA H 3.869 0.000 1 642 65 65 ALA HB H 1.491 0.000 1 643 65 65 ALA C C 179.073 0.000 1 644 65 65 ALA CA C 56.024 0.000 1 645 65 65 ALA CB C 18.048 0.000 1 646 65 65 ALA N N 123.363 0.000 1 647 66 66 MET H H 7.831 0.000 1 648 66 66 MET HA H 4.002 0.000 1 649 66 66 MET HB2 H 1.980 0.000 2 650 66 66 MET HB3 H 2.107 0.000 2 651 66 66 MET HG2 H 2.391 0.000 2 652 66 66 MET HG3 H 2.480 0.000 2 653 66 66 MET HE H 2.028 0.000 1 654 66 66 MET CA C 58.305 0.000 1 655 66 66 MET CB C 33.522 0.000 1 656 66 66 MET CG C 33.765 0.000 1 657 66 66 MET CE C 17.732 0.000 1 658 66 66 MET N N 116.603 0.000 1 659 67 67 ASN H H 8.085 0.000 1 660 67 67 ASN HA H 3.702 0.000 1 661 67 67 ASN HB2 H 2.503 0.000 2 662 67 67 ASN HB3 H 2.459 0.000 2 663 67 67 ASN HD21 H 6.841 0.000 2 664 67 67 ASN HD22 H 7.452 0.000 2 665 67 67 ASN CA C 56.518 0.000 1 666 67 67 ASN CB C 39.339 0.000 1 667 67 67 ASN N N 118.713 0.000 1 668 67 67 ASN ND2 N 111.797 0.000 1 669 68 68 THR H H 7.767 0.000 1 670 68 68 THR HA H 3.780 0.000 1 671 68 68 THR HB H 4.104 0.000 1 672 68 68 THR HG2 H 1.115 0.000 1 673 68 68 THR CA C 66.936 0.000 1 674 68 68 THR CB C 68.570 0.000 1 675 68 68 THR CG2 C 22.065 0.000 1 676 68 68 THR N N 116.218 0.000 1 677 69 69 ALA H H 7.752 0.000 1 678 69 69 ALA HA H 3.877 0.000 1 679 69 69 ALA HB H 1.414 0.000 1 680 69 69 ALA C C 178.510 0.000 1 681 69 69 ALA CA C 55.930 0.000 1 682 69 69 ALA CB C 18.230 0.000 1 683 69 69 ALA N N 122.930 0.000 1 684 70 70 MET H H 8.044 0.000 1 685 70 70 MET HA H 3.950 0.000 1 686 70 70 MET HB2 H 2.124 0.000 2 687 70 70 MET HB3 H 2.147 0.000 2 688 70 70 MET HG2 H 2.881 0.000 2 689 70 70 MET HG3 H 2.652 0.000 2 690 70 70 MET HE H 2.036 0.000 1 691 70 70 MET C C 177.385 0.000 1 692 70 70 MET CA C 59.768 0.000 1 693 70 70 MET CB C 32.200 0.000 1 694 70 70 MET CG C 32.456 0.000 1 695 70 70 MET CE C 18.485 0.000 1 696 70 70 MET N N 116.149 0.000 1 697 71 71 ALA H H 8.399 0.000 1 698 71 71 ALA HA H 3.692 0.000 1 699 71 71 ALA HB H 1.204 0.000 1 700 71 71 ALA CA C 55.395 0.000 1 701 71 71 ALA CB C 18.189 0.000 1 702 71 71 ALA N N 120.837 0.000 1 703 72 72 ALA H H 8.012 0.000 1 704 72 72 ALA HA H 3.829 0.000 1 705 72 72 ALA HB H 1.266 0.000 1 706 72 72 ALA C C 178.417 0.000 1 707 72 72 ALA CA C 55.186 0.000 1 708 72 72 ALA CB C 18.260 0.000 1 709 72 72 ALA N N 117.487 0.000 1 710 73 73 GLU H H 8.355 0.000 1 711 73 73 GLU HA H 3.938 0.000 1 712 73 73 GLU HB2 H 2.030 0.000 2 713 73 73 GLU HB3 H 2.262 0.000 2 714 73 73 GLU HG2 H 2.631 0.000 2 715 73 73 GLU HG3 H 2.181 0.000 2 716 73 73 GLU CA C 59.854 0.000 1 717 73 73 GLU CB C 28.927 0.000 1 718 73 73 GLU CG C 35.462 0.000 1 719 73 73 GLU N N 117.436 0.000 1 720 74 74 VAL H H 8.683 0.000 1 721 74 74 VAL HA H 3.464 0.000 1 722 74 74 VAL HB H 2.140 0.000 1 723 74 74 VAL HG1 H 1.073 0.000 2 724 74 74 VAL HG2 H 0.775 0.000 2 725 74 74 VAL CA C 66.943 0.000 1 726 74 74 VAL CB C 31.393 0.000 1 727 74 74 VAL CG1 C 24.793 0.000 2 728 74 74 VAL CG2 C 22.628 0.000 2 729 74 74 VAL N N 120.397 0.000 1 730 75 75 ALA H H 8.267 0.000 1 731 75 75 ALA HA H 3.794 0.000 1 732 75 75 ALA HB H 1.383 0.000 1 733 75 75 ALA CA C 54.920 0.000 1 734 75 75 ALA CB C 20.452 0.000 1 735 75 75 ALA N N 120.493 0.000 1 736 76 76 GLU H H 8.437 0.000 1 737 76 76 GLU HA H 4.093 0.000 1 738 76 76 GLU HB2 H 2.144 0.000 2 739 76 76 GLU HB3 H 2.042 0.000 2 740 76 76 GLU HG2 H 2.379 0.000 2 741 76 76 GLU HG3 H 2.516 0.000 2 742 76 76 GLU CA C 58.476 0.000 1 743 76 76 GLU CB C 30.559 0.000 1 744 76 76 GLU CG C 32.176 0.000 1 745 76 76 GLU N N 118.686 0.000 1 746 77 77 VAL H H 7.664 0.000 1 747 77 77 VAL HA H 3.580 0.000 1 748 77 77 VAL HB H 2.432 0.000 1 749 77 77 VAL HG1 H 1.102 0.000 2 750 77 77 VAL HG2 H 0.780 0.000 2 751 77 77 VAL C C 178.245 0.000 1 752 77 77 VAL CA C 66.934 0.000 1 753 77 77 VAL CB C 31.138 0.000 1 754 77 77 VAL CG1 C 23.839 0.000 2 755 77 77 VAL CG2 C 21.513 0.000 2 756 77 77 VAL N N 121.197 0.000 1 757 78 78 VAL H H 7.470 0.000 1 758 78 78 VAL HA H 3.197 0.000 1 759 78 78 VAL HB H 2.234 0.000 1 760 78 78 VAL HG1 H 0.796 0.000 2 761 78 78 VAL HG2 H 0.571 0.000 2 762 78 78 VAL C C 179.198 0.000 1 763 78 78 VAL CA C 66.509 0.000 1 764 78 78 VAL CB C 31.329 0.000 1 765 78 78 VAL CG1 C 21.901 0.000 2 766 78 78 VAL CG2 C 22.356 0.000 2 767 78 78 VAL N N 117.874 0.000 1 768 79 79 ALA H H 8.857 0.000 1 769 79 79 ALA HA H 4.291 0.000 1 770 79 79 ALA HB H 1.453 0.000 1 771 79 79 ALA C C 178.198 0.000 1 772 79 79 ALA CA C 54.916 0.000 1 773 79 79 ALA CB C 19.625 0.000 1 774 79 79 ALA N N 119.957 0.000 1 775 80 80 THR H H 7.507 0.000 1 776 80 80 THR HA H 4.469 0.000 1 777 80 80 THR HB H 4.486 0.000 1 778 80 80 THR HG2 H 1.261 0.000 1 779 80 80 THR C C 174.336 0.000 1 780 80 80 THR CA C 61.159 0.000 1 781 80 80 THR CB C 70.214 0.000 1 782 80 80 THR CG2 C 21.780 0.000 1 783 80 80 THR N N 106.022 0.000 1 784 81 81 SER H H 7.694 0.000 1 785 81 81 SER HA H 4.568 0.000 1 786 81 81 SER HB2 H 3.822 0.000 2 787 81 81 SER HB3 H 3.822 0.000 2 788 81 81 SER HG H 5.716 0.000 1 789 81 81 SER C C 171.194 0.000 1 790 81 81 SER CA C 58.175 0.000 1 791 81 81 SER CB C 63.337 0.000 1 792 81 81 SER N N 119.147 0.000 1 793 82 82 PRO HA H 4.778 0.000 1 794 82 82 PRO HB2 H 2.482 0.000 2 795 82 82 PRO HB3 H 1.921 0.000 2 796 82 82 PRO HG2 H 2.182 0.000 2 797 82 82 PRO HG3 H 2.104 0.000 2 798 82 82 PRO HD2 H 3.789 0.000 2 799 82 82 PRO HD3 H 3.617 0.000 2 800 82 82 PRO CA C 59.767 0.000 1 801 82 82 PRO CB C 31.073 0.000 1 802 82 82 PRO CG C 28.106 0.000 1 803 82 82 PRO CD C 50.512 0.000 1 804 83 83 PRO HA H 4.247 0.000 1 805 83 83 PRO HB2 H 2.361 0.000 2 806 83 83 PRO HB3 H 1.979 0.000 2 807 83 83 PRO HG2 H 2.098 0.000 2 808 83 83 PRO HG3 H 2.182 0.000 2 809 83 83 PRO HD2 H 3.840 0.000 2 810 83 83 PRO HD3 H 3.891 0.000 2 811 83 83 PRO CA C 65.837 0.000 1 812 83 83 PRO CB C 31.927 0.000 1 813 83 83 PRO CG C 27.776 0.000 1 814 83 83 PRO CD C 50.271 0.000 1 815 84 84 GLN H H 9.183 0.000 1 816 84 84 GLN HA H 4.286 0.000 1 817 84 84 GLN HB2 H 2.155 0.000 2 818 84 84 GLN HB3 H 2.155 0.000 2 819 84 84 GLN HG2 H 2.558 0.000 2 820 84 84 GLN HG3 H 2.481 0.000 2 821 84 84 GLN HE21 H 7.648 0.000 2 822 84 84 GLN HE22 H 6.958 0.000 2 823 84 84 GLN C C 176.713 0.000 1 824 84 84 GLN CA C 58.207 0.000 1 825 84 84 GLN CB C 27.529 0.000 1 826 84 84 GLN CG C 33.543 0.000 1 827 84 84 GLN N N 114.700 0.000 1 828 84 84 GLN NE2 N 111.946 0.000 1 829 85 85 SER H H 7.936 0.000 1 830 85 85 SER HA H 4.913 0.000 1 831 85 85 SER HB2 H 4.016 0.000 2 832 85 85 SER HB3 H 3.890 0.000 2 833 85 85 SER C C 173.132 0.000 1 834 85 85 SER CA C 58.166 0.000 1 835 85 85 SER CB C 64.688 0.000 1 836 85 85 SER N N 113.671 0.000 1 837 86 86 TYR H H 7.394 0.000 1 838 86 86 TYR HA H 3.867 0.000 1 839 86 86 TYR HB2 H 3.035 0.000 2 840 86 86 TYR HB3 H 2.991 0.000 2 841 86 86 TYR HD1 H 7.003 0.000 3 842 86 86 TYR HD2 H 7.003 0.000 3 843 86 86 TYR HE1 H 6.622 0.000 3 844 86 86 TYR HE2 H 6.622 0.000 3 845 86 86 TYR C C 175.634 0.000 1 846 86 86 TYR CA C 62.815 0.000 1 847 86 86 TYR CB C 39.296 0.000 1 848 86 86 TYR CD1 C 132.812 0.000 3 849 86 86 TYR CD2 C 132.812 0.000 3 850 86 86 TYR CE1 C 117.801 0.000 3 851 86 86 TYR CE2 C 117.801 0.000 3 852 86 86 TYR N N 123.307 0.000 1 853 87 87 SER H H 8.963 0.000 1 854 87 87 SER HA H 3.940 0.000 1 855 87 87 SER HB2 H 3.928 0.000 2 856 87 87 SER HB3 H 3.928 0.000 2 857 87 87 SER CA C 62.424 0.000 1 858 87 87 SER CB C 62.269 0.000 1 859 87 87 SER N N 113.260 0.000 1 860 88 88 ALA H H 8.009 0.000 1 861 88 88 ALA HA H 4.224 0.000 1 862 88 88 ALA HB H 1.477 0.000 1 863 88 88 ALA C C 181.186 0.000 1 864 88 88 ALA CA C 55.113 0.000 1 865 88 88 ALA CB C 18.025 0.000 1 866 88 88 ALA N N 125.030 0.000 1 867 89 89 VAL H H 8.764 0.000 1 868 89 89 VAL HA H 3.271 0.000 1 869 89 89 VAL HB H 2.146 0.000 1 870 89 89 VAL HG1 H 1.069 0.000 2 871 89 89 VAL HG2 H 0.698 0.000 2 872 89 89 VAL C C 177.432 0.000 1 873 89 89 VAL CA C 67.421 0.000 1 874 89 89 VAL CB C 31.249 0.000 1 875 89 89 VAL CG1 C 24.006 0.000 2 876 89 89 VAL CG2 C 22.376 0.000 2 877 89 89 VAL N N 122.101 0.000 1 878 90 90 LEU H H 8.584 0.000 1 879 90 90 LEU HA H 3.649 0.000 1 880 90 90 LEU HB2 H 0.957 0.000 2 881 90 90 LEU HB3 H 1.724 0.000 2 882 90 90 LEU HG H 1.403 0.000 1 883 90 90 LEU HD1 H 0.831 0.000 2 884 90 90 LEU HD2 H 0.848 0.000 2 885 90 90 LEU CA C 59.009 0.000 1 886 90 90 LEU CB C 41.240 0.000 1 887 90 90 LEU CG C 27.251 0.000 1 888 90 90 LEU CD1 C 24.010 0.000 2 889 90 90 LEU CD2 C 25.681 0.000 2 890 90 90 LEU N N 121.259 0.000 1 891 91 91 ASN H H 8.278 0.000 1 892 91 91 ASN HA H 4.364 0.000 1 893 91 91 ASN HB2 H 2.869 0.000 2 894 91 91 ASN HB3 H 2.801 0.000 2 895 91 91 ASN HD21 H 6.897 0.000 2 896 91 91 ASN HD22 H 7.598 0.000 2 897 91 91 ASN CA C 56.558 0.000 1 898 91 91 ASN CB C 38.472 0.000 1 899 91 91 ASN N N 117.398 0.000 1 900 91 91 ASN ND2 N 112.786 0.000 1 901 92 92 THR H H 8.361 0.000 1 902 92 92 THR HA H 3.959 0.000 1 903 92 92 THR HB H 4.187 0.000 1 904 92 92 THR HG1 H 5.119 0.000 1 905 92 92 THR HG2 H 1.219 0.000 1 906 92 92 THR C C 173.758 0.000 1 907 92 92 THR CA C 67.413 0.000 1 908 92 92 THR CB C 68.823 0.000 1 909 92 92 THR CG2 C 20.420 0.000 1 910 92 92 THR N N 119.126 0.000 1 911 93 93 ILE H H 9.086 0.000 1 912 93 93 ILE HA H 3.544 0.000 1 913 93 93 ILE HB H 2.040 0.000 1 914 93 93 ILE HG12 H 1.110 0.000 2 915 93 93 ILE HG13 H 1.585 0.000 2 916 93 93 ILE HG2 H 0.592 0.000 1 917 93 93 ILE HD1 H 0.589 0.000 1 918 93 93 ILE C C 177.838 0.000 1 919 93 93 ILE CA C 62.589 0.000 1 920 93 93 ILE CB C 34.380 0.000 1 921 93 93 ILE CG1 C 28.364 0.000 1 922 93 93 ILE CG2 C 16.654 0.000 1 923 93 93 ILE CD1 C 8.965 0.000 1 924 93 93 ILE N N 122.500 0.000 1 925 94 94 GLY H H 8.491 0.000 1 926 94 94 GLY HA2 H 3.571 0.000 2 927 94 94 GLY HA3 H 4.050 0.000 2 928 94 94 GLY C C 175.790 0.000 1 929 94 94 GLY CA C 47.816 0.000 1 930 94 94 GLY N N 107.378 0.000 1 931 95 95 ALA H H 8.014 0.000 1 932 95 95 ALA HA H 4.186 0.000 1 933 95 95 ALA HB H 1.514 0.000 1 934 95 95 ALA C C 178.542 0.000 1 935 95 95 ALA CA C 55.439 0.000 1 936 95 95 ALA CB C 18.001 0.000 1 937 95 95 ALA N N 124.597 0.000 1 938 96 96 CYS H H 9.036 0.000 1 939 96 96 CYS HA H 4.634 0.000 1 940 96 96 CYS HB2 H 2.890 0.000 2 941 96 96 CYS HB3 H 2.954 0.000 2 942 96 96 CYS C C 178.542 0.000 1 943 96 96 CYS CA C 56.086 0.000 1 944 96 96 CYS CB C 37.388 0.000 1 945 96 96 CYS N N 116.167 0.000 1 946 97 97 LEU H H 9.239 0.000 1 947 97 97 LEU HA H 4.005 0.000 1 948 97 97 LEU HB2 H 2.038 0.000 2 949 97 97 LEU HB3 H 1.603 0.000 2 950 97 97 LEU HG H 1.819 0.000 1 951 97 97 LEU HD1 H 0.909 0.000 2 952 97 97 LEU HD2 H 0.955 0.000 2 953 97 97 LEU C C 177.400 0.000 1 954 97 97 LEU CA C 59.008 0.000 1 955 97 97 LEU CB C 41.806 0.000 1 956 97 97 LEU CG C 27.059 0.000 1 957 97 97 LEU CD1 C 25.814 0.000 2 958 97 97 LEU CD2 C 25.343 0.000 2 959 97 97 LEU N N 126.837 0.000 1 960 98 98 ARG H H 7.384 0.000 1 961 98 98 ARG HA H 3.946 0.000 1 962 98 98 ARG HB2 H 1.928 0.000 2 963 98 98 ARG HB3 H 1.961 0.000 2 964 98 98 ARG HG2 H 1.494 0.000 2 965 98 98 ARG HG3 H 1.817 0.000 2 966 98 98 ARG HD2 H 3.240 0.000 2 967 98 98 ARG HD3 H 3.240 0.000 2 968 98 98 ARG HE H 7.397 0.000 1 969 98 98 ARG C C 177.932 0.000 1 970 98 98 ARG CA C 60.651 0.000 1 971 98 98 ARG CB C 30.071 0.000 1 972 98 98 ARG CG C 28.327 0.000 1 973 98 98 ARG CD C 43.345 0.000 1 974 98 98 ARG N N 118.714 0.000 1 975 98 98 ARG NE N 83.715 0.000 1 976 99 99 GLU H H 8.287 0.000 1 977 99 99 GLU HA H 3.970 0.000 1 978 99 99 GLU HB2 H 2.042 0.000 2 979 99 99 GLU HB3 H 2.131 0.000 2 980 99 99 GLU HG2 H 2.309 0.000 2 981 99 99 GLU HG3 H 2.159 0.000 2 982 99 99 GLU CA C 59.616 0.000 1 983 99 99 GLU CB C 30.318 0.000 1 984 99 99 GLU CG C 36.277 0.000 1 985 99 99 GLU N N 117.558 0.000 1 986 100 100 SER H H 8.451 0.000 1 987 100 100 SER HA H 4.245 0.000 1 988 100 100 SER HB2 H 4.112 0.000 2 989 100 100 SER HB3 H 4.112 0.000 2 990 100 100 SER HG H 4.610 0.000 1 991 100 100 SER CA C 62.734 0.000 1 992 100 100 SER CB C 63.101 0.000 1 993 100 100 SER N N 114.862 0.000 1 994 101 101 MET H H 8.094 0.000 1 995 101 101 MET HA H 3.950 0.000 1 996 101 101 MET HB2 H 2.296 0.000 2 997 101 101 MET HB3 H 2.296 0.000 2 998 101 101 MET HG2 H 2.544 0.000 2 999 101 101 MET HG3 H 2.939 0.000 2 1000 101 101 MET HE H 1.684 0.000 1 1001 101 101 MET CA C 60.877 0.000 1 1002 101 101 MET CB C 33.593 0.000 1 1003 101 101 MET CG C 34.690 0.000 1 1004 101 101 MET CE C 17.229 0.000 1 1005 101 101 MET N N 122.058 0.000 1 1006 102 102 MET H H 8.222 0.000 1 1007 102 102 MET HA H 4.040 0.000 1 1008 102 102 MET HB2 H 2.036 0.000 2 1009 102 102 MET HB3 H 2.149 0.000 2 1010 102 102 MET HG2 H 2.500 0.000 2 1011 102 102 MET HG3 H 2.432 0.000 2 1012 102 102 MET HE H 1.947 0.000 1 1013 102 102 MET CA C 57.926 0.000 1 1014 102 102 MET CB C 30.852 0.000 1 1015 102 102 MET CG C 31.935 0.000 1 1016 102 102 MET CE C 16.369 0.000 1 1017 102 102 MET N N 120.419 0.000 1 1018 103 103 GLN H H 8.427 0.000 1 1019 103 103 GLN HA H 3.969 0.000 1 1020 103 103 GLN HB2 H 1.954 0.000 2 1021 103 103 GLN HB3 H 2.070 0.000 2 1022 103 103 GLN HG2 H 2.471 0.000 2 1023 103 103 GLN HG3 H 2.371 0.000 2 1024 103 103 GLN HE21 H 7.344 0.000 2 1025 103 103 GLN HE22 H 6.571 0.000 2 1026 103 103 GLN C C 177.275 0.000 1 1027 103 103 GLN CA C 58.496 0.000 1 1028 103 103 GLN CB C 28.665 0.000 1 1029 103 103 GLN CG C 33.878 0.000 1 1030 103 103 GLN N N 118.702 0.000 1 1031 103 103 GLN NE2 N 110.291 0.000 1 1032 104 104 ALA H H 7.709 0.000 1 1033 104 104 ALA HA H 4.233 0.000 1 1034 104 104 ALA HB H 1.496 0.000 1 1035 104 104 ALA C C 178.714 0.000 1 1036 104 104 ALA CA C 54.661 0.000 1 1037 104 104 ALA CB C 20.728 0.000 1 1038 104 104 ALA N N 117.825 0.000 1 1039 105 105 THR H H 8.313 0.000 1 1040 105 105 THR HA H 4.718 0.000 1 1041 105 105 THR HB H 4.795 0.000 1 1042 105 105 THR HG2 H 1.120 0.000 1 1043 105 105 THR CA C 61.476 0.000 1 1044 105 105 THR CB C 68.305 0.000 1 1045 105 105 THR CG2 C 22.047 0.000 1 1046 105 105 THR N N 103.525 0.000 1 1047 106 106 GLY H H 8.290 0.000 1 1048 106 106 GLY HA2 H 4.325 0.000 2 1049 106 106 GLY HA3 H 3.894 0.000 2 1050 106 106 GLY CA C 45.878 0.000 1 1051 106 106 GLY N N 112.246 0.000 1 1052 107 107 SER H H 7.998 0.000 1 1053 107 107 SER HA H 4.621 0.000 1 1054 107 107 SER HB2 H 3.695 0.000 2 1055 107 107 SER HB3 H 3.672 0.000 2 1056 107 107 SER C C 171.116 0.000 1 1057 107 107 SER CA C 57.599 0.000 1 1058 107 107 SER CB C 65.538 0.000 1 1059 107 107 SER N N 114.908 0.000 1 1060 108 108 VAL H H 8.155 0.000 1 1061 108 108 VAL HA H 3.959 0.000 1 1062 108 108 VAL HB H 1.939 0.000 1 1063 108 108 VAL HG1 H 0.966 0.000 2 1064 108 108 VAL HG2 H 0.873 0.000 2 1065 108 108 VAL CA C 62.268 0.000 1 1066 108 108 VAL CB C 33.895 0.000 1 1067 108 108 VAL CG1 C 22.089 0.000 2 1068 108 108 VAL CG2 C 22.026 0.000 2 1069 108 108 VAL N N 117.438 0.000 1 1070 109 109 ASP H H 7.867 0.000 1 1071 109 109 ASP HA H 4.806 0.000 1 1072 109 109 ASP HB2 H 2.625 0.000 2 1073 109 109 ASP HB3 H 3.133 0.000 2 1074 109 109 ASP CA C 53.261 0.000 1 1075 109 109 ASP CB C 41.474 0.000 1 1076 109 109 ASP N N 127.104 0.000 1 1077 110 110 ASN H H 8.832 0.000 1 1078 110 110 ASN HA H 4.514 0.000 1 1079 110 110 ASN HB2 H 2.748 0.000 2 1080 110 110 ASN HB3 H 2.748 0.000 2 1081 110 110 ASN HD21 H 7.702 0.000 2 1082 110 110 ASN HD22 H 6.911 0.000 2 1083 110 110 ASN CA C 55.660 0.000 1 1084 110 110 ASN CB C 38.772 0.000 1 1085 110 110 ASN N N 125.485 0.000 1 1086 110 110 ASN ND2 N 113.218 0.000 1 1087 111 111 ALA H H 8.345 0.000 1 1088 111 111 ALA HA H 4.226 0.000 1 1089 111 111 ALA HB H 1.580 0.000 1 1090 111 111 ALA C C 174.868 0.000 1 1091 111 111 ALA CA C 55.337 0.000 1 1092 111 111 ALA CB C 17.925 0.000 1 1093 111 111 ALA N N 123.472 0.000 1 1094 112 112 PHE H H 8.285 0.000 1 1095 112 112 PHE HA H 4.453 0.000 1 1096 112 112 PHE HB2 H 2.977 0.000 2 1097 112 112 PHE HB3 H 3.321 0.000 2 1098 112 112 PHE HD1 H 7.257 0.000 3 1099 112 112 PHE HD2 H 7.257 0.000 3 1100 112 112 PHE HE1 H 7.165 0.000 3 1101 112 112 PHE HE2 H 7.165 0.000 3 1102 112 112 PHE HZ H 7.033 0.000 1 1103 112 112 PHE CA C 61.194 0.000 1 1104 112 112 PHE CB C 39.285 0.000 1 1105 112 112 PHE CD1 C 130.863 0.000 3 1106 112 112 PHE CD2 C 130.863 0.000 3 1107 112 112 PHE CE1 C 130.838 0.000 3 1108 112 112 PHE CE2 C 130.838 0.000 3 1109 112 112 PHE CZ C 128.126 0.000 1 1110 112 112 PHE N N 121.642 0.000 1 1111 113 113 THR H H 7.807 0.000 1 1112 113 113 THR HA H 3.462 0.000 1 1113 113 113 THR HB H 4.197 0.000 1 1114 113 113 THR HG1 H 4.866 0.000 1 1115 113 113 THR HG2 H 1.161 0.000 1 1116 113 113 THR CA C 67.480 0.000 1 1117 113 113 THR CB C 68.267 0.000 1 1118 113 113 THR CG2 C 22.356 0.000 1 1119 113 113 THR N N 113.295 0.000 1 1120 114 114 ASN H H 8.192 0.000 1 1121 114 114 ASN HA H 4.302 0.000 1 1122 114 114 ASN HB2 H 2.856 0.000 2 1123 114 114 ASN HB3 H 2.763 0.000 2 1124 114 114 ASN HD21 H 7.594 0.000 2 1125 114 114 ASN HD22 H 6.888 0.000 2 1126 114 114 ASN C C 176.833 0.000 1 1127 114 114 ASN CA C 56.296 0.000 1 1128 114 114 ASN CB C 38.214 0.000 1 1129 114 114 ASN N N 118.329 0.000 1 1130 114 114 ASN ND2 N 112.821 0.000 1 1131 115 115 GLU H H 7.972 0.000 1 1132 115 115 GLU HA H 3.941 0.000 1 1133 115 115 GLU HB2 H 2.140 0.000 2 1134 115 115 GLU HB3 H 2.238 0.000 2 1135 115 115 GLU HG2 H 2.269 0.000 2 1136 115 115 GLU HG3 H 1.985 0.000 2 1137 115 115 GLU C C 178.354 0.000 1 1138 115 115 GLU CA C 59.715 0.000 1 1139 115 115 GLU CB C 31.730 0.000 1 1140 115 115 GLU CG C 31.732 0.000 1 1141 115 115 GLU N N 121.695 0.000 1 1142 116 116 VAL H H 7.913 0.000 1 1143 116 116 VAL HA H 3.253 0.000 1 1144 116 116 VAL HB H 1.969 0.000 1 1145 116 116 VAL HG1 H 0.465 0.000 2 1146 116 116 VAL HG2 H 0.649 0.000 2 1147 116 116 VAL CA C 67.451 0.000 1 1148 116 116 VAL CB C 31.423 0.000 1 1149 116 116 VAL CG1 C 22.655 0.000 2 1150 116 116 VAL CG2 C 20.439 0.000 2 1151 116 116 VAL N N 117.488 0.000 1 1152 117 117 MET H H 8.138 0.000 1 1153 117 117 MET HA H 4.233 0.000 1 1154 117 117 MET HB2 H 2.224 0.000 2 1155 117 117 MET HB3 H 1.927 0.000 2 1156 117 117 MET HG2 H 2.847 0.000 2 1157 117 117 MET HG3 H 2.713 0.000 2 1158 117 117 MET HE H 1.940 0.000 1 1159 117 117 MET C C 174.946 0.000 1 1160 117 117 MET CA C 57.341 0.000 1 1161 117 117 MET CB C 30.594 0.000 1 1162 117 117 MET CG C 32.726 0.000 1 1163 117 117 MET CE C 17.183 0.000 1 1164 117 117 MET N N 115.348 0.000 1 1165 118 118 GLN H H 8.561 0.000 1 1166 118 118 GLN HA H 4.050 0.000 1 1167 118 118 GLN HB2 H 2.104 0.000 2 1168 118 118 GLN HB3 H 2.173 0.000 2 1169 118 118 GLN HG2 H 2.466 0.000 2 1170 118 118 GLN HG3 H 2.423 0.000 2 1171 118 118 GLN HE21 H 6.908 0.000 2 1172 118 118 GLN HE22 H 7.227 0.000 2 1173 118 118 GLN CA C 58.921 0.000 1 1174 118 118 GLN CB C 28.628 0.000 1 1175 118 118 GLN CG C 34.143 0.000 1 1176 118 118 GLN N N 120.838 0.000 1 1177 118 118 GLN NE2 N 111.167 0.000 1 1178 119 119 LEU H H 8.119 0.000 1 1179 119 119 LEU HA H 3.966 0.000 1 1180 119 119 LEU HB2 H 1.001 0.000 2 1181 119 119 LEU HB3 H 2.049 0.000 2 1182 119 119 LEU HG H 1.701 0.000 1 1183 119 119 LEU HD1 H 0.622 0.000 2 1184 119 119 LEU HD2 H 0.726 0.000 2 1185 119 119 LEU CA C 58.440 0.000 1 1186 119 119 LEU CB C 42.001 0.000 1 1187 119 119 LEU CG C 27.297 0.000 1 1188 119 119 LEU CD1 C 25.932 0.000 2 1189 119 119 LEU CD2 C 24.530 0.000 2 1190 119 119 LEU N N 122.057 0.000 1 1191 120 120 VAL H H 8.787 0.000 1 1192 120 120 VAL HA H 3.348 0.000 1 1193 120 120 VAL HB H 2.326 0.000 1 1194 120 120 VAL HG1 H 0.896 0.000 2 1195 120 120 VAL HG2 H 1.093 0.000 2 1196 120 120 VAL C C 178.901 0.000 1 1197 120 120 VAL CA C 67.504 0.000 1 1198 120 120 VAL CB C 31.619 0.000 1 1199 120 120 VAL CG1 C 22.629 0.000 2 1200 120 120 VAL CG2 C 23.248 0.000 2 1201 120 120 VAL N N 120.402 0.000 1 1202 121 121 LYS H H 7.637 0.000 1 1203 121 121 LYS HA H 3.936 0.000 1 1204 121 121 LYS HB2 H 1.921 0.000 2 1205 121 121 LYS HB3 H 1.921 0.000 2 1206 121 121 LYS HG2 H 1.392 0.000 2 1207 121 121 LYS HG3 H 1.547 0.000 2 1208 121 121 LYS HD2 H 1.661 0.000 2 1209 121 121 LYS HD3 H 1.661 0.000 2 1210 121 121 LYS HE2 H 2.925 0.000 2 1211 121 121 LYS HE3 H 2.925 0.000 2 1212 121 121 LYS C C 178.808 0.000 1 1213 121 121 LYS CA C 59.798 0.000 1 1214 121 121 LYS CB C 32.180 0.000 1 1215 121 121 LYS CG C 24.994 0.000 1 1216 121 121 LYS CD C 29.203 0.000 1 1217 121 121 LYS CE C 42.071 0.000 1 1218 121 121 LYS N N 120.352 0.000 1 1219 122 122 MET H H 7.772 0.000 1 1220 122 122 MET HA H 4.095 0.000 1 1221 122 122 MET HB2 H 2.070 0.000 2 1222 122 122 MET HB3 H 2.177 0.000 2 1223 122 122 MET HG2 H 2.642 0.000 2 1224 122 122 MET HG3 H 2.379 0.000 2 1225 122 122 MET HE H 1.954 0.000 1 1226 122 122 MET CA C 58.755 0.000 1 1227 122 122 MET CB C 33.655 0.000 1 1228 122 122 MET CG C 31.923 0.000 1 1229 122 122 MET CE C 17.980 0.000 1 1230 122 122 MET N N 118.297 0.000 1 1231 123 123 LEU H H 8.455 0.000 1 1232 123 123 LEU HA H 4.176 0.000 1 1233 123 123 LEU HB2 H 1.405 0.000 2 1234 123 123 LEU HB3 H 1.633 0.000 2 1235 123 123 LEU HG H 1.818 0.000 1 1236 123 123 LEU HD1 H 0.789 0.000 2 1237 123 123 LEU HD2 H 0.731 0.000 2 1238 123 123 LEU C C 174.696 0.000 1 1239 123 123 LEU CA C 56.526 0.000 1 1240 123 123 LEU CB C 41.792 0.000 1 1241 123 123 LEU CG C 27.254 0.000 1 1242 123 123 LEU CD1 C 21.801 0.000 2 1243 123 123 LEU CD2 C 25.969 0.000 2 1244 123 123 LEU N N 117.453 0.000 1 1245 124 124 SER H H 7.802 0.000 1 1246 124 124 SER HA H 4.504 0.000 1 1247 124 124 SER HB2 H 3.959 0.000 2 1248 124 124 SER HB3 H 3.959 0.000 2 1249 124 124 SER C C 173.711 0.000 1 1250 124 124 SER CA C 59.851 0.000 1 1251 124 124 SER CB C 63.690 0.000 1 1252 124 124 SER N N 114.089 0.000 1 1253 125 125 ALA H H 7.625 0.000 1 1254 125 125 ALA HA H 4.231 0.000 1 1255 125 125 ALA HB H 1.413 0.000 1 1256 125 125 ALA C C 177.604 0.000 1 1257 125 125 ALA CA C 53.247 0.000 1 1258 125 125 ALA CB C 19.055 0.000 1 1259 125 125 ALA N N 124.618 0.000 1 1260 126 126 ASP H H 8.188 0.000 1 1261 126 126 ASP HA H 4.565 0.000 1 1262 126 126 ASP HB2 H 2.719 0.000 2 1263 126 126 ASP HB3 H 2.607 0.000 2 1264 126 126 ASP C C 176.588 0.000 1 1265 126 126 ASP CA C 54.687 0.000 1 1266 126 126 ASP CB C 40.932 0.000 1 1267 126 126 ASP N N 119.115 0.000 1 1268 127 127 SER H H 8.106 0.000 1 1269 127 127 SER HA H 4.340 0.000 1 1270 127 127 SER HB2 H 3.845 0.000 2 1271 127 127 SER HB3 H 3.890 0.000 2 1272 127 127 SER C C 174.539 0.000 1 1273 127 127 SER CA C 59.009 0.000 1 1274 127 127 SER CB C 63.654 0.000 1 1275 127 127 SER N N 116.209 0.000 1 1276 128 128 ALA H H 8.193 0.000 1 1277 128 128 ALA HA H 4.244 0.000 1 1278 128 128 ALA HB H 1.338 0.000 1 1279 128 128 ALA C C 177.385 0.000 1 1280 128 128 ALA CA C 52.987 0.000 1 1281 128 128 ALA CB C 19.000 0.000 1 1282 128 128 ALA N N 124.627 0.000 1 1283 129 129 ASN H H 8.110 0.000 1 1284 129 129 ASN HA H 4.648 0.000 1 1285 129 129 ASN HB2 H 2.746 0.000 2 1286 129 129 ASN HB3 H 2.665 0.000 2 1287 129 129 ASN HD21 H 6.882 0.000 2 1288 129 129 ASN HD22 H 7.593 0.000 2 1289 129 129 ASN C C 174.805 0.000 1 1290 129 129 ASN CA C 53.254 0.000 1 1291 129 129 ASN CB C 39.081 0.000 1 1292 129 129 ASN N N 116.595 0.000 1 1293 129 129 ASN ND2 N 113.098 0.000 1 1294 130 130 GLU H H 8.133 0.000 1 1295 130 130 GLU HA H 4.277 0.000 1 1296 130 130 GLU HB2 H 1.919 0.000 2 1297 130 130 GLU HB3 H 2.019 0.000 2 1298 130 130 GLU HG2 H 2.261 0.000 2 1299 130 130 GLU HG3 H 2.222 0.000 2 1300 130 130 GLU C C 176.040 0.000 1 1301 130 130 GLU CA C 56.475 0.000 1 1302 130 130 GLU CB C 30.261 0.000 1 1303 130 130 GLU CG C 35.831 0.000 1 1304 130 130 GLU N N 120.816 0.000 1 1305 131 131 VAL H H 8.174 0.000 1 1306 131 131 VAL HA H 4.157 0.000 1 1307 131 131 VAL HB H 2.069 0.000 1 1308 131 131 VAL HG1 H 0.911 0.000 2 1309 131 131 VAL HG2 H 0.911 0.000 2 1310 131 131 VAL C C 175.837 0.000 1 1311 131 131 VAL CA C 62.262 0.000 1 1312 131 131 VAL CB C 32.938 0.000 1 1313 131 131 VAL CG1 C 20.498 0.000 2 1314 131 131 VAL CG2 C 21.223 0.000 2 1315 131 131 VAL N N 121.229 0.000 1 1316 132 132 SER H H 8.431 0.000 1 1317 132 132 SER HA H 4.551 0.000 1 1318 132 132 SER HB2 H 3.856 0.000 2 1319 132 132 SER HB3 H 3.856 0.000 2 1320 132 132 SER C C 173.680 0.000 1 1321 132 132 SER CA C 58.194 0.000 1 1322 132 132 SER CB C 63.903 0.000 1 1323 132 132 SER N N 120.434 0.000 1 1324 133 133 THR H H 7.858 0.000 1 1325 133 133 THR HA H 4.544 0.000 1 1326 133 133 THR HB H 4.234 0.000 1 1327 133 133 THR HG2 H 1.141 0.000 1 1328 133 133 THR C C 179.042 0.000 1 1329 133 133 THR CA C 62.334 0.000 1 1330 133 133 THR CB C 70.748 0.000 1 1331 133 133 THR CG2 C 22.082 0.000 1 1332 133 133 THR N N 121.223 0.000 1 stop_ save_