data_25158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Doc48S ; _BMRB_accession_number 25158 _BMRB_flat_file_name bmr25158.str _Entry_type original _Submission_date 2014-08-18 _Accession_date 2014-08-18 _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 Chen Chao . . 2 Feng Yingang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 398 "13C chemical shifts" 299 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-28 update BMRB 'update entry citation' 2014-10-13 original author 'original release' stop_ _Original_release_date 2016-09-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Revisiting the NMR solution structure of the Cel48S type-I dockerin module from Clostridium thermocellum reveals a cohesin-primed conformation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25270376 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Chao . . 2 Cui Zhenling . . 3 Xiao Yan . . 4 Cui Qiu . . 5 Smith Steven P. . 6 Lamed Raphael . . 7 Bayer Edward A. . 8 Feng Yingang . . stop_ _Journal_abbreviation 'J. Struct. Biol.' _Journal_volume 188 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 188 _Page_last 193 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Doc48S monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7670.590 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; STKLYGDVNDDGKVNSTDAV ALKRYVLRSGISINTDNADL NEDGRVNSTDLGILKRYILK EIDTLPYKN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 THR 3 3 LYS 4 4 LEU 5 5 TYR 6 6 GLY 7 7 ASP 8 8 VAL 9 9 ASN 10 10 ASP 11 11 ASP 12 12 GLY 13 13 LYS 14 14 VAL 15 15 ASN 16 16 SER 17 17 THR 18 18 ASP 19 19 ALA 20 20 VAL 21 21 ALA 22 22 LEU 23 23 LYS 24 24 ARG 25 25 TYR 26 26 VAL 27 27 LEU 28 28 ARG 29 29 SER 30 30 GLY 31 31 ILE 32 32 SER 33 33 ILE 34 34 ASN 35 35 THR 36 36 ASP 37 37 ASN 38 38 ALA 39 39 ASP 40 40 LEU 41 41 ASN 42 42 GLU 43 43 ASP 44 44 GLY 45 45 ARG 46 46 VAL 47 47 ASN 48 48 SER 49 49 THR 50 50 ASP 51 51 LEU 52 52 GLY 53 53 ILE 54 54 LEU 55 55 LYS 56 56 ARG 57 57 TYR 58 58 ILE 59 59 LEU 60 60 LYS 61 61 GLU 62 62 ILE 63 63 ASP 64 64 THR 65 65 LEU 66 66 PRO 67 67 TYR 68 68 LYS 69 69 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 firmicutes 1515 Bacteria . Clostridium thermocellum 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_1 'recombinant technology' . Escherichia coli . pET28a-SMT3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.3 0.5 '[U-13C; U-15N]' Bis-Tris 50 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' CaCl2 20 mM . . 'natural abundance' DSS 0.02 '% w/v' . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SANE _Saveframe_category software _Name SANE _Version . loop_ _Vendor _Address _Electronic_address 'Duggan, Legge, Dyson & Wright' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . 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 Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D HBHANH' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 1 1 SER HA H 4.1890 0.02 1 2 1 1 SER HB2 H 3.9700 0.02 2 3 1 1 SER HB3 H 3.9700 0.02 2 4 1 1 SER C C 170.9740 0.3 1 5 1 1 SER CA C 57.4177 0.3 1 6 1 1 SER CB C 63.2600 0.3 1 7 2 2 THR H H 8.6570 0.02 1 8 2 2 THR HA H 4.3130 0.02 1 9 2 2 THR HB H 4.0860 0.02 1 10 2 2 THR HG2 H 1.1330 0.02 1 11 2 2 THR C C 173.9680 0.3 1 12 2 2 THR CA C 62.3260 0.3 1 13 2 2 THR CB C 70.1540 0.3 1 14 2 2 THR CG2 C 21.4380 0.3 1 15 2 2 THR N N 116.7000 0.2 1 16 3 3 LYS H H 8.3180 0.02 1 17 3 3 LYS HA H 4.0650 0.02 1 18 3 3 LYS HB2 H 1.3370 0.02 1 19 3 3 LYS HB3 H 1.3370 0.02 1 20 3 3 LYS HG2 H 0.8700 0.02 1 21 3 3 LYS HG3 H 1.0600 0.02 1 22 3 3 LYS HD2 H 1.3450 0.02 1 23 3 3 LYS HD3 H 1.3450 0.02 1 24 3 3 LYS HE2 H 2.6270 0.02 1 25 3 3 LYS HE3 H 2.7150 0.02 1 26 3 3 LYS C C 174.9260 0.3 1 27 3 3 LYS CA C 56.8390 0.3 1 28 3 3 LYS CB C 32.7770 0.3 1 29 3 3 LYS CG C 24.5300 0.3 1 30 3 3 LYS CD C 29.1900 0.3 1 31 3 3 LYS CE C 42.0000 0.3 1 32 3 3 LYS N N 125.5000 0.2 1 33 4 4 LEU H H 7.7260 0.02 1 34 4 4 LEU HA H 4.4830 0.02 1 35 4 4 LEU HB2 H 1.2080 0.02 1 36 4 4 LEU HB3 H 1.8180 0.02 1 37 4 4 LEU HG H 1.2180 0.02 1 38 4 4 LEU HD1 H 0.7120 0.02 1 39 4 4 LEU HD2 H 0.8740 0.02 1 40 4 4 LEU C C 174.7340 0.3 1 41 4 4 LEU CA C 53.2590 0.3 1 42 4 4 LEU CB C 40.9290 0.3 1 43 4 4 LEU CG C 26.9300 0.3 1 44 4 4 LEU CD1 C 25.0300 0.3 2 45 4 4 LEU CD2 C 23.3400 0.3 2 46 4 4 LEU N N 127.4730 0.2 1 47 5 5 TYR H H 7.8160 0.02 1 48 5 5 TYR HA H 3.6230 0.02 1 49 5 5 TYR HB2 H 2.4460 0.02 1 50 5 5 TYR HB3 H 2.4460 0.02 1 51 5 5 TYR HD1 H 6.9990 0.02 3 52 5 5 TYR HD2 H 6.9990 0.02 3 53 5 5 TYR HE1 H 6.9310 0.02 3 54 5 5 TYR HE2 H 6.9310 0.02 3 55 5 5 TYR C C 175.4060 0.3 1 56 5 5 TYR CA C 61.8120 0.3 1 57 5 5 TYR CB C 39.1100 0.3 1 58 5 5 TYR CD1 C 132.6410 0.3 3 59 5 5 TYR CD2 C 132.6410 0.3 3 60 5 5 TYR CE1 C 119.2780 0.3 3 61 5 5 TYR CE2 C 119.2780 0.3 3 62 5 5 TYR N N 123.0740 0.2 1 63 6 6 GLY H H 8.9150 0.02 1 64 6 6 GLY HA2 H 4.2120 0.02 1 65 6 6 GLY HA3 H 3.1680 0.02 1 66 6 6 GLY C C 172.5850 0.3 1 67 6 6 GLY CA C 45.3870 0.3 1 68 6 6 GLY N N 108.6140 0.2 1 69 7 7 ASP H H 7.9760 0.02 1 70 7 7 ASP HA H 4.9840 0.02 1 71 7 7 ASP HB2 H 2.9980 0.02 1 72 7 7 ASP HB3 H 2.0240 0.02 1 73 7 7 ASP C C 177.8060 0.3 1 74 7 7 ASP CA C 52.1920 0.3 1 75 7 7 ASP CB C 39.1500 0.3 1 76 7 7 ASP N N 118.0230 0.2 1 77 8 8 VAL H H 8.1560 0.02 1 78 8 8 VAL HA H 3.9830 0.02 1 79 8 8 VAL HB H 2.2710 0.02 1 80 8 8 VAL HG1 H 0.7880 0.02 1 81 8 8 VAL HG2 H 1.0540 0.02 1 82 8 8 VAL C C 175.7170 0.3 1 83 8 8 VAL CA C 63.4460 0.3 1 84 8 8 VAL CB C 31.2710 0.3 1 85 8 8 VAL CG1 C 22.0090 0.3 2 86 8 8 VAL CG2 C 21.0630 0.3 2 87 8 8 VAL N N 120.2930 0.2 1 88 9 9 ASN H H 8.0080 0.02 1 89 9 9 ASN HA H 4.9890 0.02 1 90 9 9 ASN HB2 H 3.3610 0.02 1 91 9 9 ASN HB3 H 2.2470 0.02 1 92 9 9 ASN HD21 H 6.6380 0.02 1 93 9 9 ASN HD22 H 8.1220 0.02 1 94 9 9 ASN C C 174.6260 0.3 1 95 9 9 ASN CA C 50.9500 0.3 1 96 9 9 ASN CB C 37.7010 0.3 1 97 9 9 ASN N N 115.2260 0.2 1 98 9 9 ASN ND2 N 111.7970 0.2 1 99 10 10 ASP H H 7.3740 0.02 1 100 10 10 ASP HA H 4.4360 0.02 1 101 10 10 ASP HB2 H 3.1090 0.02 1 102 10 10 ASP HB3 H 2.4500 0.02 1 103 10 10 ASP C C 175.1250 0.3 1 104 10 10 ASP CA C 56.2350 0.3 1 105 10 10 ASP CB C 40.2000 0.3 1 106 10 10 ASP N N 115.6000 0.2 1 107 11 11 ASP H H 8.8010 0.02 1 108 11 11 ASP HA H 4.8170 0.02 1 109 11 11 ASP HB2 H 3.1040 0.02 1 110 11 11 ASP HB3 H 2.3500 0.02 1 111 11 11 ASP C C 178.2990 0.3 1 112 11 11 ASP CA C 52.8210 0.3 1 113 11 11 ASP CB C 41.1140 0.3 1 114 11 11 ASP N N 118.4020 0.2 1 115 12 12 GLY H H 10.2930 0.02 1 116 12 12 GLY HA2 H 3.4030 0.02 1 117 12 12 GLY HA3 H 4.1030 0.02 1 118 12 12 GLY C C 173.2840 0.3 1 119 12 12 GLY CA C 45.6240 0.3 1 120 12 12 GLY N N 112.3530 0.2 1 121 13 13 LYS H H 7.8480 0.02 1 122 13 13 LYS HA H 4.6590 0.02 1 123 13 13 LYS HB2 H 1.6600 0.02 1 124 13 13 LYS HB3 H 1.6600 0.02 1 125 13 13 LYS HG2 H 1.2220 0.02 1 126 13 13 LYS HG3 H 1.2870 0.02 1 127 13 13 LYS HD2 H 1.6240 0.02 1 128 13 13 LYS HD3 H 1.6240 0.02 1 129 13 13 LYS HE2 H 2.9280 0.02 1 130 13 13 LYS HE3 H 2.9280 0.02 1 131 13 13 LYS C C 175.5950 0.3 1 132 13 13 LYS CA C 53.7580 0.3 1 133 13 13 LYS CB C 36.3390 0.3 1 134 13 13 LYS CG C 24.3660 0.3 1 135 13 13 LYS CD C 29.0300 0.3 1 136 13 13 LYS CE C 42.3880 0.3 1 137 13 13 LYS N N 118.1180 0.2 1 138 14 14 VAL H H 9.1090 0.02 1 139 14 14 VAL HA H 4.7550 0.02 1 140 14 14 VAL HB H 2.1560 0.02 1 141 14 14 VAL HG1 H 0.9060 0.02 1 142 14 14 VAL HG2 H 0.7320 0.02 1 143 14 14 VAL C C 175.0520 0.3 1 144 14 14 VAL CA C 62.0700 0.3 1 145 14 14 VAL CB C 31.4550 0.3 1 146 14 14 VAL CG1 C 21.0380 0.3 2 147 14 14 VAL CG2 C 20.8040 0.3 2 148 14 14 VAL N N 126.5910 0.2 1 149 15 15 ASN H H 10.0710 0.02 1 150 15 15 ASN HA H 4.8150 0.02 1 151 15 15 ASN HB2 H 3.4820 0.02 1 152 15 15 ASN HB3 H 3.1560 0.02 1 153 15 15 ASN HD21 H 7.9790 0.02 1 154 15 15 ASN HD22 H 7.5310 0.02 1 155 15 15 ASN C C 176.3400 0.3 1 156 15 15 ASN CA C 52.2750 0.3 1 157 15 15 ASN CB C 39.2200 0.3 1 158 15 15 ASN N N 126.2870 0.2 1 159 15 15 ASN ND2 N 113.4480 0.2 1 160 16 16 SER H H 8.8250 0.02 1 161 16 16 SER HA H 4.0470 0.02 1 162 16 16 SER HB2 H 4.0470 0.02 1 163 16 16 SER HB3 H 4.0470 0.02 1 164 16 16 SER C C 176.1970 0.3 1 165 16 16 SER CA C 62.6810 0.3 1 166 16 16 SER CB C 62.6810 0.3 1 167 16 16 SER N N 113.1680 0.2 1 168 17 17 THR H H 7.9460 0.02 1 169 17 17 THR HA H 3.9830 0.02 1 170 17 17 THR HB H 4.3250 0.02 1 171 17 17 THR HG2 H 1.2200 0.02 1 172 17 17 THR C C 177.1490 0.3 1 173 17 17 THR CA C 66.7910 0.3 1 174 17 17 THR CB C 67.7570 0.3 1 175 17 17 THR CG2 C 22.4240 0.3 1 176 17 17 THR N N 119.3910 0.2 1 177 18 18 ASP H H 7.9950 0.02 1 178 18 18 ASP HA H 4.3700 0.02 1 179 18 18 ASP HB2 H 3.3420 0.02 1 180 18 18 ASP HB3 H 3.0830 0.02 1 181 18 18 ASP C C 177.1680 0.3 1 182 18 18 ASP CA C 58.9140 0.3 1 183 18 18 ASP CB C 42.1620 0.3 1 184 18 18 ASP N N 120.3180 0.2 1 185 19 19 ALA H H 7.0850 0.02 1 186 19 19 ALA HA H 4.0480 0.02 1 187 19 19 ALA HB H 1.4700 0.02 1 188 19 19 ALA C C 179.5490 0.3 1 189 19 19 ALA CA C 55.4130 0.3 1 190 19 19 ALA CB C 17.3130 0.3 1 191 19 19 ALA N N 120.1910 0.2 1 192 20 20 VAL H H 7.8350 0.02 1 193 20 20 VAL HA H 3.6110 0.02 1 194 20 20 VAL HB H 2.1900 0.02 1 195 20 20 VAL HG1 H 1.1140 0.02 1 196 20 20 VAL HG2 H 0.9640 0.02 1 197 20 20 VAL C C 178.1530 0.3 1 198 20 20 VAL CA C 66.7670 0.3 1 199 20 20 VAL CB C 31.8680 0.3 1 200 20 20 VAL CG1 C 22.4940 0.3 2 201 20 20 VAL CG2 C 21.0150 0.3 2 202 20 20 VAL N N 120.6130 0.2 1 203 21 21 ALA H H 7.8040 0.02 1 204 21 21 ALA HA H 4.0620 0.02 1 205 21 21 ALA HB H 1.4020 0.02 1 206 21 21 ALA C C 179.2980 0.3 1 207 21 21 ALA CA C 55.2440 0.3 1 208 21 21 ALA CB C 17.7890 0.3 1 209 21 21 ALA N N 121.7670 0.2 1 210 22 22 LEU H H 8.6190 0.02 1 211 22 22 LEU HA H 4.1460 0.02 1 212 22 22 LEU HB2 H 2.0140 0.02 1 213 22 22 LEU HB3 H 1.5530 0.02 1 214 22 22 LEU HG H 1.6100 0.02 1 215 22 22 LEU HD1 H 0.8830 0.02 1 216 22 22 LEU HD2 H 0.9430 0.02 1 217 22 22 LEU C C 177.9140 0.3 1 218 22 22 LEU CA C 57.6930 0.3 1 219 22 22 LEU CB C 41.5150 0.3 1 220 22 22 LEU CG C 28.0390 0.3 1 221 22 22 LEU CD1 C 26.1310 0.3 2 222 22 22 LEU CD2 C 24.2460 0.3 2 223 22 22 LEU N N 117.5550 0.2 1 224 23 23 LYS H H 8.2300 0.02 1 225 23 23 LYS HA H 3.9190 0.02 1 226 23 23 LYS HB2 H 2.1700 0.02 1 227 23 23 LYS HB3 H 1.9200 0.02 1 228 23 23 LYS HG2 H 1.7350 0.02 1 229 23 23 LYS HG3 H 1.3850 0.02 1 230 23 23 LYS HD2 H 1.6830 0.02 1 231 23 23 LYS HD3 H 1.7410 0.02 1 232 23 23 LYS HE2 H 2.9490 0.02 1 233 23 23 LYS HE3 H 2.9490 0.02 1 234 23 23 LYS C C 177.7310 0.3 1 235 23 23 LYS CA C 60.3370 0.3 1 236 23 23 LYS CB C 32.0980 0.3 1 237 23 23 LYS CG C 25.6640 0.3 1 238 23 23 LYS CD C 29.5380 0.3 1 239 23 23 LYS CE C 41.9360 0.3 1 240 23 23 LYS N N 120.3350 0.2 1 241 24 24 ARG H H 7.9270 0.02 1 242 24 24 ARG HA H 3.9590 0.02 1 243 24 24 ARG HB2 H 1.9330 0.02 1 244 24 24 ARG HB3 H 1.9970 0.02 1 245 24 24 ARG HG2 H 1.9920 0.02 1 246 24 24 ARG HG3 H 1.6560 0.02 1 247 24 24 ARG HD2 H 3.1630 0.02 1 248 24 24 ARG HD3 H 3.1630 0.02 1 249 24 24 ARG HE H 7.0940 0.02 1 250 24 24 ARG C C 178.6160 0.3 1 251 24 24 ARG CA C 59.9570 0.3 1 252 24 24 ARG CB C 29.5630 0.3 1 253 24 24 ARG CG C 28.0840 0.3 1 254 24 24 ARG CD C 43.8000 0.3 1 255 24 24 ARG N N 116.8310 0.2 1 256 24 24 ARG NE N 84.5560 0.2 1 257 25 25 TYR H H 8.3210 0.02 1 258 25 25 TYR HA H 4.2100 0.02 1 259 25 25 TYR HB2 H 3.2700 0.02 1 260 25 25 TYR HB3 H 2.9270 0.02 1 261 25 25 TYR HD1 H 6.9690 0.02 3 262 25 25 TYR HD2 H 6.9690 0.02 3 263 25 25 TYR HE1 H 6.8530 0.02 3 264 25 25 TYR HE2 H 6.8530 0.02 3 265 25 25 TYR C C 179.4650 0.3 1 266 25 25 TYR CA C 61.8450 0.3 1 267 25 25 TYR CB C 39.0650 0.3 1 268 25 25 TYR CD1 C 133.2740 0.3 3 269 25 25 TYR CD2 C 133.2740 0.3 3 270 25 25 TYR CE1 C 118.2180 0.3 3 271 25 25 TYR CE2 C 118.2180 0.3 3 272 25 25 TYR N N 120.9600 0.2 1 273 26 26 VAL H H 8.8030 0.02 1 274 26 26 VAL HA H 3.7740 0.02 1 275 26 26 VAL HB H 2.3550 0.02 1 276 26 26 VAL HG1 H 1.0130 0.02 1 277 26 26 VAL HG2 H 1.0180 0.02 1 278 26 26 VAL C C 177.8260 0.3 1 279 26 26 VAL CA C 65.4400 0.3 1 280 26 26 VAL CB C 31.5570 0.3 1 281 26 26 VAL CG1 C 21.7820 0.3 2 282 26 26 VAL CG2 C 21.7820 0.3 2 283 26 26 VAL N N 120.4050 0.2 1 284 27 27 LEU H H 7.8980 0.02 1 285 27 27 LEU HA H 4.2760 0.02 1 286 27 27 LEU HB2 H 1.8020 0.02 1 287 27 27 LEU HB3 H 1.6510 0.02 1 288 27 27 LEU HD1 H 0.8650 0.02 1 289 27 27 LEU HD2 H 0.8610 0.02 1 290 27 27 LEU C C 176.7530 0.3 1 291 27 27 LEU CA C 55.6750 0.3 1 292 27 27 LEU CB C 41.5930 0.3 1 293 27 27 LEU CG C 25.6900 0.3 1 294 27 27 LEU CD1 C 25.5300 0.3 2 295 27 27 LEU CD2 C 22.4200 0.3 2 296 27 27 LEU N N 119.2470 0.2 1 297 28 28 ARG H H 7.9930 0.02 1 298 28 28 ARG HA H 4.1140 0.02 1 299 28 28 ARG HB2 H 2.0340 0.02 1 300 28 28 ARG HB3 H 1.9090 0.02 1 301 28 28 ARG HG2 H 1.5370 0.02 1 302 28 28 ARG HG3 H 1.5370 0.02 1 303 28 28 ARG HD2 H 3.1670 0.02 1 304 28 28 ARG HD3 H 3.1670 0.02 1 305 28 28 ARG HE H 7.1410 0.02 1 306 28 28 ARG C C 176.5210 0.3 1 307 28 28 ARG CA C 56.1540 0.3 1 308 28 28 ARG CB C 27.4710 0.3 1 309 28 28 ARG CG C 26.9270 0.3 1 310 28 28 ARG CD C 43.3170 0.3 1 311 28 28 ARG N N 116.0820 0.2 1 312 28 28 ARG NE N 85.0560 0.2 1 313 29 29 SER H H 8.0940 0.02 1 314 29 29 SER HA H 4.3050 0.02 1 315 29 29 SER HB2 H 3.8960 0.02 1 316 29 29 SER HB3 H 3.8960 0.02 1 317 29 29 SER C C 175.3680 0.3 1 318 29 29 SER CA C 59.6990 0.3 1 319 29 29 SER CB C 63.9080 0.3 1 320 29 29 SER N N 113.5790 0.2 1 321 30 30 GLY H H 8.5770 0.02 1 322 30 30 GLY HA2 H 4.2040 0.02 1 323 30 30 GLY HA3 H 3.7480 0.02 1 324 30 30 GLY C C 174.1150 0.3 1 325 30 30 GLY CA C 45.7710 0.3 1 326 30 30 GLY N N 109.9200 0.2 1 327 31 31 ILE H H 7.3870 0.02 1 328 31 31 ILE HA H 4.3580 0.02 1 329 31 31 ILE HB H 1.8780 0.02 1 330 31 31 ILE HG12 H 1.1400 0.02 1 331 31 31 ILE HG13 H 1.4760 0.02 1 332 31 31 ILE HG2 H 0.9250 0.02 1 333 31 31 ILE HD1 H 0.9180 0.02 1 334 31 31 ILE C C 174.3920 0.3 1 335 31 31 ILE CA C 60.2460 0.3 1 336 31 31 ILE CB C 39.5790 0.3 1 337 31 31 ILE CG1 C 27.6090 0.3 1 338 31 31 ILE CG2 C 16.5880 0.3 1 339 31 31 ILE CD1 C 13.9280 0.3 1 340 31 31 ILE N N 119.0840 0.2 1 341 32 32 SER H H 8.3390 0.02 1 342 32 32 SER HA H 4.8450 0.02 1 343 32 32 SER HB2 H 3.8600 0.02 1 344 32 32 SER HB3 H 3.7980 0.02 1 345 32 32 SER C C 173.8910 0.3 1 346 32 32 SER CA C 57.6030 0.3 1 347 32 32 SER CB C 63.8490 0.3 1 348 32 32 SER N N 120.5820 0.2 1 349 33 33 ILE H H 7.8730 0.02 1 350 33 33 ILE HA H 4.6330 0.02 1 351 33 33 ILE HB H 1.6730 0.02 1 352 33 33 ILE HG12 H 0.1870 0.02 1 353 33 33 ILE HG13 H 0.5520 0.02 1 354 33 33 ILE HG2 H 0.5920 0.02 1 355 33 33 ILE HD1 H 0.0060 0.02 1 356 33 33 ILE C C 174.1950 0.3 1 357 33 33 ILE CA C 59.1120 0.3 1 358 33 33 ILE CB C 42.5820 0.3 1 359 33 33 ILE CG1 C 24.7440 0.3 1 360 33 33 ILE CG2 C 18.2130 0.3 1 361 33 33 ILE CD1 C 14.7920 0.3 1 362 33 33 ILE N N 116.6290 0.2 1 363 34 34 ASN H H 8.8390 0.02 1 364 34 34 ASN HA H 4.7360 0.02 1 365 34 34 ASN HB2 H 2.8790 0.02 1 366 34 34 ASN HB3 H 2.7450 0.02 1 367 34 34 ASN HD21 H 8.9170 0.02 1 368 34 34 ASN HD22 H 6.7340 0.02 1 369 34 34 ASN C C 176.2170 0.3 1 370 34 34 ASN CA C 52.1860 0.3 1 371 34 34 ASN CB C 36.4990 0.3 1 372 34 34 ASN N N 118.3420 0.2 1 373 34 34 ASN ND2 N 115.4100 0.2 1 374 35 35 THR H H 7.9390 0.02 1 375 35 35 THR HA H 3.5590 0.02 1 376 35 35 THR HB H 4.2050 0.02 1 377 35 35 THR HG2 H 1.0200 0.02 1 378 35 35 THR C C 177.3470 0.3 1 379 35 35 THR CA C 64.6860 0.3 1 380 35 35 THR CB C 67.7580 0.3 1 381 35 35 THR CG2 C 22.1620 0.3 1 382 35 35 THR N N 116.1200 0.2 1 383 36 36 ASP H H 7.9800 0.02 1 384 36 36 ASP HA H 4.4200 0.02 1 385 36 36 ASP HB2 H 2.8020 0.02 1 386 36 36 ASP HB3 H 2.4350 0.02 1 387 36 36 ASP C C 177.7520 0.3 1 388 36 36 ASP CA C 57.0740 0.3 1 389 36 36 ASP CB C 39.8980 0.3 1 390 36 36 ASP N N 123.5280 0.2 1 391 37 37 ASN H H 7.2510 0.02 1 392 37 37 ASN HA H 4.2660 0.02 1 393 37 37 ASN HB2 H 2.7110 0.02 1 394 37 37 ASN HB3 H 2.1690 0.02 1 395 37 37 ASN HD21 H 6.6940 0.02 1 396 37 37 ASN HD22 H 7.6810 0.02 1 397 37 37 ASN C C 175.5890 0.3 1 398 37 37 ASN CA C 52.5600 0.3 1 399 37 37 ASN CB C 37.9630 0.3 1 400 37 37 ASN N N 115.6900 0.2 1 401 37 37 ASN ND2 N 110.0830 0.2 1 402 38 38 ALA H H 7.1420 0.02 1 403 38 38 ALA HA H 4.0800 0.02 1 404 38 38 ALA HB H 1.2810 0.02 1 405 38 38 ALA C C 173.6380 0.3 1 406 38 38 ALA CA C 52.2200 0.3 1 407 38 38 ALA CB C 22.8710 0.3 1 408 38 38 ALA N N 119.5600 0.2 1 409 39 39 ASP H H 7.0960 0.02 1 410 39 39 ASP HA H 4.9400 0.02 1 411 39 39 ASP HB2 H 3.0410 0.02 1 412 39 39 ASP HB3 H 2.3440 0.02 1 413 39 39 ASP C C 177.1630 0.3 1 414 39 39 ASP CA C 52.1710 0.3 1 415 39 39 ASP CB C 38.9460 0.3 1 416 39 39 ASP N N 115.0030 0.2 1 417 40 40 LEU H H 8.5720 0.02 1 418 40 40 LEU HA H 4.0710 0.02 1 419 40 40 LEU HB2 H 1.6960 0.02 1 420 40 40 LEU HB3 H 1.6960 0.02 1 421 40 40 LEU HG H 1.7460 0.02 1 422 40 40 LEU HD1 H 1.0110 0.02 1 423 40 40 LEU HD2 H 0.8270 0.02 1 424 40 40 LEU C C 175.8650 0.3 1 425 40 40 LEU CA C 56.5930 0.3 1 426 40 40 LEU CB C 41.9290 0.3 1 427 40 40 LEU CG C 27.1000 0.3 1 428 40 40 LEU CD1 C 27.0000 0.3 2 429 40 40 LEU CD2 C 25.0360 0.3 2 430 40 40 LEU N N 123.2450 0.2 1 431 41 41 ASN H H 8.0040 0.02 1 432 41 41 ASN HA H 4.9990 0.02 1 433 41 41 ASN HB2 H 3.3670 0.02 1 434 41 41 ASN HB3 H 2.6580 0.02 1 435 41 41 ASN HD21 H 6.6290 0.02 1 436 41 41 ASN HD22 H 8.4790 0.02 1 437 41 41 ASN C C 173.8460 0.3 1 438 41 41 ASN CA C 51.2330 0.3 1 439 41 41 ASN CB C 37.3950 0.3 1 440 41 41 ASN N N 112.7230 0.2 1 441 41 41 ASN ND2 N 113.2980 0.2 1 442 42 42 GLU H H 7.6420 0.02 1 443 42 42 GLU HA H 3.9520 0.02 1 444 42 42 GLU HB2 H 1.7820 0.02 1 445 42 42 GLU HB3 H 2.2570 0.02 1 446 42 42 GLU HG2 H 2.2400 0.02 1 447 42 42 GLU HG3 H 2.0700 0.02 1 448 42 42 GLU C C 175.1720 0.3 1 449 42 42 GLU CA C 57.3510 0.3 1 450 42 42 GLU CB C 28.2210 0.3 1 451 42 42 GLU CG C 36.3710 0.3 1 452 42 42 GLU N N 115.7980 0.2 1 453 43 43 ASP H H 8.4730 0.02 1 454 43 43 ASP HA H 4.8390 0.02 1 455 43 43 ASP HB2 H 3.1140 0.02 1 456 43 43 ASP HB3 H 2.3690 0.02 1 457 43 43 ASP C C 178.1290 0.3 1 458 43 43 ASP CA C 52.6380 0.3 1 459 43 43 ASP CB C 41.2140 0.3 1 460 43 43 ASP N N 117.4530 0.2 1 461 44 44 GLY H H 10.1390 0.02 1 462 44 44 GLY HA2 H 4.1990 0.02 1 463 44 44 GLY HA3 H 3.5950 0.02 1 464 44 44 GLY C C 173.7170 0.3 1 465 44 44 GLY CA C 45.3170 0.3 1 466 44 44 GLY N N 112.4900 0.2 1 467 45 45 ARG H H 7.9940 0.02 1 468 45 45 ARG HA H 4.7880 0.02 1 469 45 45 ARG HB2 H 1.7270 0.02 1 470 45 45 ARG HB3 H 1.7270 0.02 1 471 45 45 ARG HG2 H 1.5620 0.02 1 472 45 45 ARG HG3 H 1.4450 0.02 1 473 45 45 ARG HD2 H 3.0920 0.02 1 474 45 45 ARG HD3 H 3.1390 0.02 1 475 45 45 ARG HE H 6.9830 0.02 1 476 45 45 ARG C C 175.6020 0.3 1 477 45 45 ARG CA C 53.8320 0.3 1 478 45 45 ARG CB C 33.6640 0.3 1 479 45 45 ARG CG C 26.6630 0.3 1 480 45 45 ARG CD C 43.3980 0.3 1 481 45 45 ARG N N 118.1540 0.2 1 482 45 45 ARG NE N 84.9200 0.2 1 483 46 46 VAL H H 9.1150 0.02 1 484 46 46 VAL HA H 4.7900 0.02 1 485 46 46 VAL HB H 2.1690 0.02 1 486 46 46 VAL HG1 H 0.7850 0.02 1 487 46 46 VAL HG2 H 0.7780 0.02 1 488 46 46 VAL C C 174.6440 0.3 1 489 46 46 VAL CA C 61.7290 0.3 1 490 46 46 VAL CB C 31.6660 0.3 1 491 46 46 VAL CG1 C 22.2900 0.3 2 492 46 46 VAL CG2 C 21.2500 0.3 2 493 46 46 VAL N N 126.3920 0.2 1 494 47 47 ASN H H 10.0770 0.02 1 495 47 47 ASN HA H 4.8750 0.02 1 496 47 47 ASN HB2 H 3.6370 0.02 1 497 47 47 ASN HB3 H 3.1440 0.02 1 498 47 47 ASN HD21 H 7.8990 0.02 1 499 47 47 ASN HD22 H 7.5060 0.02 1 500 47 47 ASN C C 176.4670 0.3 1 501 47 47 ASN CA C 52.0400 0.3 1 502 47 47 ASN CB C 39.1870 0.3 1 503 47 47 ASN N N 126.7370 0.2 1 504 47 47 ASN ND2 N 113.9180 0.2 1 505 48 48 SER H H 8.9360 0.02 1 506 48 48 SER HA H 4.0860 0.02 1 507 48 48 SER HB2 H 4.0860 0.02 1 508 48 48 SER HB3 H 4.0860 0.02 1 509 48 48 SER C C 176.6710 0.3 1 510 48 48 SER CA C 62.3750 0.3 1 511 48 48 SER CB C 62.3750 0.3 1 512 48 48 SER N N 113.4090 0.2 1 513 49 49 THR H H 8.1240 0.02 1 514 49 49 THR HA H 4.1120 0.02 1 515 49 49 THR HB H 4.3200 0.02 1 516 49 49 THR HG2 H 1.2220 0.02 1 517 49 49 THR C C 177.3200 0.3 1 518 49 49 THR CA C 66.7130 0.3 1 519 49 49 THR CB C 67.7870 0.3 1 520 49 49 THR CG2 C 22.2830 0.3 1 521 49 49 THR N N 121.8850 0.2 1 522 50 50 ASP H H 7.5600 0.02 1 523 50 50 ASP HA H 4.3700 0.02 1 524 50 50 ASP HB2 H 3.2390 0.02 1 525 50 50 ASP HB3 H 3.1510 0.02 1 526 50 50 ASP C C 177.0330 0.3 1 527 50 50 ASP CA C 58.8200 0.3 1 528 50 50 ASP CB C 41.7080 0.3 1 529 50 50 ASP N N 120.4010 0.2 1 530 51 51 LEU H H 7.1340 0.02 1 531 51 51 LEU HA H 4.1880 0.02 1 532 51 51 LEU HB2 H 2.2770 0.02 1 533 51 51 LEU HB3 H 1.2160 0.02 1 534 51 51 LEU HG H 1.6850 0.02 1 535 51 51 LEU HD1 H 0.9720 0.02 1 536 51 51 LEU HD2 H 1.0900 0.02 1 537 51 51 LEU C C 177.4410 0.3 1 538 51 51 LEU CA C 58.1370 0.3 1 539 51 51 LEU CB C 41.8470 0.3 1 540 51 51 LEU CG C 26.7500 0.3 1 541 51 51 LEU CD1 C 26.3500 0.3 2 542 51 51 LEU CD2 C 23.4100 0.3 2 543 51 51 LEU N N 118.1740 0.2 1 544 52 52 GLY H H 8.0340 0.02 1 545 52 52 GLY HA2 H 4.0530 0.02 1 546 52 52 GLY HA3 H 3.8400 0.02 1 547 52 52 GLY C C 176.7640 0.3 1 548 52 52 GLY CA C 47.6420 0.3 1 549 52 52 GLY N N 105.5960 0.2 1 550 53 53 ILE H H 7.6110 0.02 1 551 53 53 ILE HA H 3.4490 0.02 1 552 53 53 ILE HB H 1.8680 0.02 1 553 53 53 ILE HG12 H 0.8140 0.02 1 554 53 53 ILE HG13 H 1.9250 0.02 1 555 53 53 ILE HG2 H 0.7650 0.02 1 556 53 53 ILE HD1 H 0.9600 0.02 1 557 53 53 ILE C C 177.1120 0.3 1 558 53 53 ILE CA C 65.3880 0.3 1 559 53 53 ILE CB C 38.2580 0.3 1 560 53 53 ILE CG1 C 29.4680 0.3 1 561 53 53 ILE CG2 C 19.3250 0.3 1 562 53 53 ILE CD1 C 15.3100 0.3 1 563 53 53 ILE N N 122.0430 0.2 1 564 54 54 LEU H H 8.3230 0.02 1 565 54 54 LEU HA H 3.9410 0.02 1 566 54 54 LEU C C 175.3400 0.3 1 567 54 54 LEU CA C 58.1950 0.3 1 568 54 54 LEU CB C 41.2210 0.3 1 569 54 54 LEU N N 120.7870 0.2 1 570 55 55 LYS H H 8.3560 0.02 1 571 55 55 LYS HA H 3.8840 0.02 1 572 55 55 LYS HB2 H 1.9100 0.02 2 573 55 55 LYS HB3 H 1.9100 0.02 1 574 55 55 LYS HG2 H 1.3800 0.02 1 575 55 55 LYS HG3 H 1.3800 0.02 1 576 55 55 LYS HD2 H 1.6920 0.02 1 577 55 55 LYS HD3 H 1.7390 0.02 1 578 55 55 LYS HE2 H 2.9450 0.02 1 579 55 55 LYS HE3 H 2.9450 0.02 1 580 55 55 LYS C C 179.0670 0.3 1 581 55 55 LYS CA C 60.6510 0.3 1 582 55 55 LYS CB C 32.0090 0.3 1 583 55 55 LYS CG C 25.5230 0.3 1 584 55 55 LYS CD C 29.6090 0.3 1 585 55 55 LYS CE C 41.8650 0.3 1 586 55 55 LYS N N 116.8330 0.2 1 587 56 56 ARG H H 7.5430 0.02 1 588 56 56 ARG HA H 3.9160 0.02 1 589 56 56 ARG HB2 H 1.7330 0.02 1 590 56 56 ARG HB3 H 1.8750 0.02 1 591 56 56 ARG HG2 H 2.0430 0.02 1 592 56 56 ARG HG3 H 1.6030 0.02 1 593 56 56 ARG HD2 H 2.9500 0.02 1 594 56 56 ARG HD3 H 3.1640 0.02 1 595 56 56 ARG HE H 7.2200 0.02 1 596 56 56 ARG C C 178.2230 0.3 1 597 56 56 ARG CA C 60.3510 0.3 1 598 56 56 ARG CB C 30.7800 0.3 1 599 56 56 ARG CG C 27.7770 0.3 1 600 56 56 ARG CD C 44.3300 0.3 1 601 56 56 ARG N N 117.0920 0.2 1 602 56 56 ARG NE N 84.2590 0.2 1 603 57 57 TYR H H 8.5920 0.02 1 604 57 57 TYR HA H 4.3920 0.02 1 605 57 57 TYR HB2 H 3.2870 0.02 1 606 57 57 TYR HB3 H 2.8450 0.02 1 607 57 57 TYR HD1 H 6.7330 0.02 3 608 57 57 TYR HD2 H 6.7330 0.02 3 609 57 57 TYR HE1 H 6.6190 0.02 3 610 57 57 TYR HE2 H 6.6190 0.02 3 611 57 57 TYR C C 180.0090 0.3 1 612 57 57 TYR CA C 61.5790 0.3 1 613 57 57 TYR CB C 38.8360 0.3 1 614 57 57 TYR CD1 C 132.8960 0.3 3 615 57 57 TYR CD2 C 132.8960 0.3 3 616 57 57 TYR CE1 C 118.2920 0.3 3 617 57 57 TYR CE2 C 118.2920 0.3 3 618 57 57 TYR N N 122.1870 0.2 1 619 58 58 ILE H H 8.7790 0.02 1 620 58 58 ILE HA H 3.6800 0.02 1 621 58 58 ILE HB H 1.9700 0.02 1 622 58 58 ILE HG12 H 1.7550 0.02 1 623 58 58 ILE HG13 H 1.2020 0.02 1 624 58 58 ILE HG2 H 0.9380 0.02 1 625 58 58 ILE HD1 H 0.7880 0.02 1 626 58 58 ILE C C 178.1860 0.3 1 627 58 58 ILE CA C 64.7680 0.3 1 628 58 58 ILE CB C 37.7200 0.3 1 629 58 58 ILE CG1 C 29.6790 0.3 1 630 58 58 ILE CG2 C 17.2820 0.3 1 631 58 58 ILE CD1 C 14.1830 0.3 1 632 58 58 ILE N N 122.8250 0.2 1 633 59 59 LEU H H 7.5390 0.02 1 634 59 59 LEU HA H 4.2230 0.02 1 635 59 59 LEU HB2 H 1.7480 0.02 1 636 59 59 LEU HB3 H 1.7480 0.02 1 637 59 59 LEU HG H 1.7510 0.02 1 638 59 59 LEU HD1 H 0.8390 0.02 1 639 59 59 LEU HD2 H 0.8780 0.02 1 640 59 59 LEU C C 175.9370 0.3 1 641 59 59 LEU CA C 55.5120 0.3 1 642 59 59 LEU CB C 42.4260 0.3 1 643 59 59 LEU CG C 27.0000 0.3 1 644 59 59 LEU CD1 C 25.2370 0.3 2 645 59 59 LEU CD2 C 22.4560 0.3 2 646 59 59 LEU N N 118.5520 0.2 1 647 60 60 LYS H H 7.8150 0.02 1 648 60 60 LYS HA H 3.9950 0.02 1 649 60 60 LYS HB2 H 1.9580 0.02 1 650 60 60 LYS HB3 H 2.1250 0.02 1 651 60 60 LYS HG2 H 1.2470 0.02 1 652 60 60 LYS HG3 H 1.2860 0.02 1 653 60 60 LYS HD2 H 1.6200 0.02 1 654 60 60 LYS HD3 H 1.6200 0.02 1 655 60 60 LYS HE2 H 2.9480 0.02 1 656 60 60 LYS HE3 H 2.9480 0.02 1 657 60 60 LYS C C 176.5350 0.3 1 658 60 60 LYS CA C 57.2910 0.3 1 659 60 60 LYS CB C 28.2000 0.3 1 660 60 60 LYS CG C 24.7370 0.3 1 661 60 60 LYS CD C 28.5500 0.3 1 662 60 60 LYS CE C 42.3500 0.3 1 663 60 60 LYS N N 113.6500 0.2 1 664 61 61 GLU H H 8.4380 0.02 1 665 61 61 GLU HA H 4.1440 0.02 1 666 61 61 GLU HB2 H 1.8240 0.02 1 667 61 61 GLU HB3 H 2.1340 0.02 1 668 61 61 GLU HG2 H 2.2530 0.02 1 669 61 61 GLU HG3 H 2.2530 0.02 1 670 61 61 GLU C C 176.9920 0.3 1 671 61 61 GLU CA C 57.6890 0.3 1 672 61 61 GLU CB C 30.6920 0.3 1 673 61 61 GLU CG C 36.4410 0.3 1 674 61 61 GLU N N 117.5350 0.2 1 675 62 62 ILE H H 6.8670 0.02 1 676 62 62 ILE HA H 4.3830 0.02 1 677 62 62 ILE HB H 1.5440 0.02 1 678 62 62 ILE HG12 H 0.5730 0.02 1 679 62 62 ILE HG13 H 1.2120 0.02 1 680 62 62 ILE HG2 H 0.6660 0.02 1 681 62 62 ILE HD1 H 0.5090 0.02 1 682 62 62 ILE C C 175.4250 0.3 1 683 62 62 ILE CA C 59.9260 0.3 1 684 62 62 ILE CB C 41.7480 0.3 1 685 62 62 ILE CG1 C 26.1250 0.3 1 686 62 62 ILE CG2 C 17.8690 0.3 1 687 62 62 ILE CD1 C 14.3930 0.3 1 688 62 62 ILE N N 112.1020 0.2 1 689 63 63 ASP H H 8.5610 0.02 1 690 63 63 ASP HA H 4.6740 0.02 1 691 63 63 ASP HB2 H 2.8470 0.02 1 692 63 63 ASP HB3 H 2.6650 0.02 1 693 63 63 ASP C C 176.2020 0.3 1 694 63 63 ASP CA C 54.8180 0.3 1 695 63 63 ASP CB C 42.2170 0.3 1 696 63 63 ASP N N 119.7190 0.2 1 697 64 64 THR H H 7.4100 0.02 1 698 64 64 THR HA H 4.7120 0.02 1 699 64 64 THR HB H 4.0390 0.02 1 700 64 64 THR HG2 H 1.1880 0.02 1 701 64 64 THR C C 170.8540 0.3 1 702 64 64 THR CA C 61.2690 0.3 1 703 64 64 THR CB C 71.9930 0.3 1 704 64 64 THR CG2 C 20.9450 0.3 1 705 64 64 THR N N 113.2890 0.2 1 706 65 65 LEU H H 7.8770 0.02 1 707 65 65 LEU HA H 4.2290 0.02 1 708 65 65 LEU HB2 H 0.5220 0.02 1 709 65 65 LEU HB3 H 1.2980 0.02 1 710 65 65 LEU HG H 0.7860 0.02 1 711 65 65 LEU HD1 H 0.6530 0.02 1 712 65 65 LEU HD2 H 0.0110 0.02 1 713 65 65 LEU C C 174.7630 0.3 1 714 65 65 LEU CA C 51.6350 0.3 1 715 65 65 LEU CB C 44.5200 0.3 1 716 65 65 LEU CG C 26.7910 0.3 1 717 65 65 LEU CD1 C 24.3260 0.3 2 718 65 65 LEU CD2 C 25.2420 0.3 2 719 65 65 LEU N N 121.0120 0.2 1 720 66 66 PRO HA H 3.9920 0.02 1 721 66 66 PRO HB2 H 1.6410 0.02 1 722 66 66 PRO HB3 H 1.5780 0.02 1 723 66 66 PRO HG2 H 1.3370 0.02 1 724 66 66 PRO HG3 H 1.4340 0.02 1 725 66 66 PRO HD2 H 2.6270 0.02 1 726 66 66 PRO HD3 H 3.2880 0.02 1 727 66 66 PRO C C 174.4190 0.3 1 728 66 66 PRO CA C 62.3100 0.3 1 729 66 66 PRO CB C 35.2260 0.3 1 730 66 66 PRO CG C 24.2550 0.3 1 731 66 66 PRO CD C 50.1060 0.3 1 732 67 67 TYR H H 8.6620 0.02 1 733 67 67 TYR HA H 4.6560 0.02 1 734 67 67 TYR HB2 H 2.9080 0.02 1 735 67 67 TYR HB3 H 2.7650 0.02 1 736 67 67 TYR HD1 H 7.1520 0.02 3 737 67 67 TYR HD2 H 7.1520 0.02 3 738 67 67 TYR HE1 H 6.8640 0.02 3 739 67 67 TYR HE2 H 6.8640 0.02 3 740 67 67 TYR C C 174.4460 0.3 1 741 67 67 TYR CA C 58.0110 0.3 1 742 67 67 TYR CB C 41.0810 0.3 1 743 67 67 TYR CD1 C 133.4890 0.3 3 744 67 67 TYR CD2 C 133.4890 0.3 3 745 67 67 TYR CE1 C 118.4390 0.3 3 746 67 67 TYR CE2 C 118.4390 0.3 3 747 67 67 TYR N N 122.6160 0.2 1 748 68 68 LYS H H 8.1120 0.02 1 749 68 68 LYS HA H 4.2680 0.02 1 750 68 68 LYS HB2 H 1.7840 0.02 1 751 68 68 LYS HB3 H 1.4410 0.02 1 752 68 68 LYS HG2 H 1.1710 0.02 1 753 68 68 LYS HG3 H 1.1710 0.02 1 754 68 68 LYS HD2 H 1.5340 0.02 1 755 68 68 LYS HD3 H 1.5340 0.02 1 756 68 68 LYS HE2 H 2.8430 0.02 1 757 68 68 LYS HE3 H 2.8430 0.02 1 758 68 68 LYS C C 174.7480 0.3 1 759 68 68 LYS CA C 55.6030 0.3 1 760 68 68 LYS CB C 32.7700 0.3 1 761 68 68 LYS CG C 24.3800 0.3 1 762 68 68 LYS CD C 28.7640 0.3 1 763 68 68 LYS CE C 41.8660 0.3 1 764 68 68 LYS N N 126.2230 0.2 1 765 69 69 ASN H H 6.9140 0.02 1 766 69 69 ASN HA H 4.3290 0.02 1 767 69 69 ASN HB2 H 2.7060 0.02 1 768 69 69 ASN HB3 H 2.3430 0.02 1 769 69 69 ASN HD21 H 6.7270 0.02 1 770 69 69 ASN HD22 H 7.3140 0.02 1 771 69 69 ASN C C 179.0320 0.3 1 772 69 69 ASN CA C 54.7840 0.3 1 773 69 69 ASN CB C 40.2460 0.3 1 774 69 69 ASN N N 123.9640 0.2 1 775 69 69 ASN ND2 N 112.0130 0.2 1 stop_ save_