data_18811 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Characterization of Minor Ampullate Spidroin Domains and their Distinct Roles in Fibroin Solubility and Fiber Formation ; _BMRB_accession_number 18811 _BMRB_flat_file_name bmr18811.str _Entry_type original _Submission_date 2012-10-30 _Accession_date 2012-10-30 _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 Yang Daiwen . . 2 Gao Zhenwei . . 3 Lin Zhi . . 4 Huang Weidong . . 5 Lai 'Chong Cheong' . . 6 Fan Jing-song . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 514 "13C chemical shifts" 313 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-21 original author . stop_ _Original_release_date 2013-02-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of minor ampullate spidroin domains and their distinct roles in fibroin solubility and fiber formation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23418525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gao Zhenwei . . 2 Lin Zhi . . 3 Huang Weidong . . 4 Lai 'Chong Cheong' . . 5 Fan Jing-Song . . 6 Yang Daiwen . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e56142 _Page_last e56142 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Spidroin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Spidroin_1 $Spidroin Spidroin_2 $Spidroin 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_Spidroin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Spidroin _Molecular_mass 10505.787 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; VGTTVASTTSRLSTAEASSR ISTAASTLVSGGYLNTAALP SVIADLFAQVGASSPGVSDS EVLIQVLLEIVSSLIHILSS SSVGQVDFSSVGSSAAAVGQ SMQVVMG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 VAL 2 18 GLY 3 19 THR 4 20 THR 5 21 VAL 6 22 ALA 7 23 SER 8 24 THR 9 25 THR 10 26 SER 11 27 ARG 12 28 LEU 13 29 SER 14 30 THR 15 31 ALA 16 32 GLU 17 33 ALA 18 34 SER 19 35 SER 20 36 ARG 21 37 ILE 22 38 SER 23 39 THR 24 40 ALA 25 41 ALA 26 42 SER 27 43 THR 28 44 LEU 29 45 VAL 30 46 SER 31 47 GLY 32 48 GLY 33 49 TYR 34 50 LEU 35 51 ASN 36 52 THR 37 53 ALA 38 54 ALA 39 55 LEU 40 56 PRO 41 57 SER 42 58 VAL 43 59 ILE 44 60 ALA 45 61 ASP 46 62 LEU 47 63 PHE 48 64 ALA 49 65 GLN 50 66 VAL 51 67 GLY 52 68 ALA 53 69 SER 54 70 SER 55 71 PRO 56 72 GLY 57 73 VAL 58 74 SER 59 75 ASP 60 76 SER 61 77 GLU 62 78 VAL 63 79 LEU 64 80 ILE 65 81 GLN 66 82 VAL 67 83 LEU 68 84 LEU 69 85 GLU 70 86 ILE 71 87 VAL 72 88 SER 73 89 SER 74 90 LEU 75 91 ILE 76 92 HIS 77 93 ILE 78 94 LEU 79 95 SER 80 96 SER 81 97 SER 82 98 SER 83 99 VAL 84 100 GLY 85 101 GLN 86 102 VAL 87 103 ASP 88 104 PHE 89 105 SER 90 106 SER 91 107 VAL 92 108 GLY 93 109 SER 94 110 SER 95 111 ALA 96 112 ALA 97 113 ALA 98 114 VAL 99 115 GLY 100 116 GLN 101 117 SER 102 118 MET 103 119 GLN 104 120 VAL 105 121 VAL 106 122 MET 107 123 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M0M "Structural Characterization Of Minor Ampullate Spidroin Domains And Their Distinct Roles In Fibroin Solubility And Fiber Format" 100.00 107 100.00 100.00 2.13e-53 GB AAC14589 "minor ampullate silk protein MiSp1 [Nephila clavipes]" 97.20 988 97.12 100.00 3.05e-36 GB ABC72645 "minor ampullate fibroin 1 [Nephila antipodiana]" 100.00 356 100.00 100.00 6.98e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Spidroin Spiders 171624 Eukaryota Metazoa Nephila antipodiana 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 $Spidroin 'recombinant technology' . Escherichia coli . 'pET-32a derived' 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 CTD 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' EDTA 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '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_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_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRspy _Saveframe_category software _Name NMRspy _Version . loop_ _Vendor _Address _Electronic_address 'Daiwen Yang, Yu Zheng' . . stop_ loop_ _Task 'chemical shift assignment' 'NOE assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_MQ-CCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D MQ-CCH-TOCSY' _Sample_label $sample_1 save_ save_4D_13C,_15N-edited_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C, 15N-edited NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.06 . M pH 6.8 . pH pressure 1 . atm temperature 307 . 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 carbon' ppm 0 external direct . . . 0.04 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl carbon' ppm 0 external indirect . . . 0.1 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 '4D 13C, 15N-edited NOESY' 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 Spidroin_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 17 1 VAL HA H 4.05791 0.03 1 2 17 1 VAL HB H 2.147487 0.03 1 3 17 1 VAL HG1 H 0.973685 0.03 1 4 17 1 VAL HG2 H 0.877864 0.03 1 5 17 1 VAL H H 8.547 0.03 1 6 17 1 VAL CA C 64.431531 0.3 1 7 17 1 VAL CB C 32.233229 0.3 1 8 17 1 VAL CG1 C 22.602371 0.3 1 9 17 1 VAL CG2 C 21.237772 0.3 1 10 17 1 VAL N N 121.456692 0.3 1 11 18 2 GLY H H 8.462713 0.03 1 12 18 2 GLY HA2 H 3.740505 0.03 1 13 18 2 GLY HA3 H 4.027967 0.03 1 14 18 2 GLY CA C 47.610751 0.3 1 15 18 2 GLY N N 109.816 0.3 1 16 19 3 THR H H 8.029 0.03 1 17 19 3 THR HA H 4.063899 0.03 1 18 19 3 THR HB H 4.279496 0.03 1 19 19 3 THR HG2 H 1.261147 0.03 1 20 19 3 THR CA C 65.907527 0.3 1 21 19 3 THR CB C 68.469633 0.3 1 22 19 3 THR CG2 C 22.323882 0.3 1 23 19 3 THR N N 116.547 0.3 1 24 20 4 THR H H 7.786 0.03 1 25 20 4 THR HA H 4.045933 0.03 1 26 20 4 THR HB H 4.153731 0.03 1 27 20 4 THR HG2 H 1.09945 0.03 1 28 20 4 THR CA C 66.353111 0.3 1 29 20 4 THR CB C 68.386086 0.3 1 30 20 4 THR CG2 C 22.825163 0.3 1 31 20 4 THR N N 120.442 0.3 1 32 21 5 VAL H H 8.731 0.03 1 33 21 5 VAL HA H 3.41711 0.03 1 34 21 5 VAL HB H 2.129521 0.03 1 35 21 5 VAL HG1 H 0.823965 0.03 1 36 21 5 VAL HG2 H 0.734133 0.03 1 37 21 5 VAL CA C 67.272127 0.3 1 38 21 5 VAL CB C 31.458345 0.3 1 39 21 5 VAL CG1 C 23.966971 0.3 1 40 21 5 VAL CG2 C 22.184637 0.3 1 41 21 5 VAL N N 123.898 0.3 1 42 22 6 ALA H H 8.386 0.03 1 43 22 6 ALA HA H 4.045933 0.03 1 44 22 6 ALA HB H 1.470754 0.03 1 45 22 6 ALA CA C 55.965443 0.3 1 46 22 6 ALA CB C 18.174384 0.3 1 47 22 6 ALA N N 125.683 0.3 1 48 23 7 SER H H 8.043886 0.03 1 49 23 7 SER HA H 4.189664 0.03 1 50 23 7 SER HB2 H 3.980056 0.03 1 51 23 7 SER HB3 H 3.980056 0.03 1 52 23 7 SER CA C 61.522 0.3 1 53 23 7 SER CB C 62.983385 0.3 1 54 23 7 SER N N 112.71304 0.3 1 55 24 8 THR H H 8.269 0.03 1 56 24 8 THR HA H 4.471137 0.03 1 57 24 8 THR HB H 3.806381 0.03 1 58 24 8 THR HG2 H 1.321035 0.03 1 59 24 8 THR CA C 64.542927 0.3 1 60 24 8 THR CB C 69.332951 0.3 1 61 24 8 THR CG2 C 23.688481 0.3 1 62 24 8 THR N N 112.668 0.3 1 63 25 9 THR H H 8.317 0.03 1 64 25 9 THR HA H 3.950112 0.03 1 65 25 9 THR HB H 4.117798 0.03 1 66 25 9 THR HG2 H 1.267136 0.03 1 67 25 9 THR CA C 66.575902 0.3 1 68 25 9 THR CB C 68.413935 0.3 1 69 25 9 THR CG2 C 23.215049 0.3 1 70 25 9 THR N N 114.255 0.3 1 71 26 10 SER H H 7.622 0.03 1 72 26 10 SER HA H 4.321417 0.03 1 73 26 10 SER HB2 H 3.992034 0.03 1 74 26 10 SER HB3 H 3.992034 0.03 1 75 26 10 SER CA C 61.925124 0.3 1 76 26 10 SER CB C 62.816291 0.3 1 77 26 10 SER N N 118.135 0.3 1 78 27 11 ARG H H 7.822 0.03 1 79 27 11 ARG HA H 4.081866 0.03 1 80 27 11 ARG HB2 H 2.081611 0.03 1 81 27 11 ARG HB3 H 1.877992 0.03 1 82 27 11 ARG HG3 H 1.368945 0.03 1 83 27 11 ARG HD2 H 3.261402 0.03 1 84 27 11 ARG HD3 H 2.782299 0.03 1 85 27 11 ARG CA C 59.474414 0.3 1 86 27 11 ARG CB C 29.007636 0.3 1 87 27 11 ARG CG C 29.508917 0.3 1 88 27 11 ARG CD C 42.542237 0.3 1 89 27 11 ARG N N 123.397 0.3 1 90 28 12 LEU H H 8.098 0.03 1 91 28 12 LEU HA H 3.818359 0.03 1 92 28 12 LEU HB2 H 1.74025 0.03 1 93 28 12 LEU HB3 H 1.74025 0.03 1 94 28 12 LEU HG H 1.794149 0.03 1 95 28 12 LEU HD1 H 0.817977 0.03 1 96 28 12 LEU CA C 56.57812 0.3 1 97 28 12 LEU CB C 43.377707 0.3 1 98 28 12 LEU CG C 26.668322 0.3 1 99 28 12 LEU CD1 C 25.053081 0.3 1 100 28 12 LEU N N 119.406 0.3 1 101 29 13 SER H H 7.121 0.03 1 102 29 13 SER HA H 4.50707 0.03 1 103 29 13 SER HB2 H 3.992034 0.03 1 104 29 13 SER HB3 H 3.992034 0.03 1 105 29 13 SER CA C 58.611096 0.3 1 106 29 13 SER CB C 64.320135 0.3 1 107 29 13 SER N N 109.586 0.3 1 108 30 14 THR H H 7.399 0.03 1 109 30 14 THR HA H 4.465148 0.03 1 110 30 14 THR HB H 4.770576 0.03 1 111 30 14 THR HG2 H 1.452788 0.03 1 112 30 14 THR CA C 61.312446 0.3 1 113 30 14 THR CB C 73.14826 0.3 1 114 30 14 THR CG2 C 22.42586 0.3 1 115 30 14 THR N N 111.114 0.3 1 116 31 15 ALA H H 9.066076 0.03 1 117 31 15 ALA HA H 4.117798 0.03 1 118 31 15 ALA HB H 1.416855 0.03 1 119 31 15 ALA CA C 55.129974 0.3 1 120 31 15 ALA CB C 18.230082 0.3 1 121 31 15 ALA N N 125.939902 0.3 1 122 32 16 GLU H H 9.041 0.03 1 123 32 16 GLU HA H 3.986045 0.03 1 124 32 16 GLU HB2 H 2.081611 0.03 1 125 32 16 GLU HB3 H 1.883981 0.03 1 126 32 16 GLU HG2 H 2.476871 0.03 1 127 32 16 GLU HG3 H 2.261274 0.03 1 128 32 16 GLU CA C 60.659 0.3 1 129 32 16 GLU CB C 28.673448 0.3 1 130 32 16 GLU CG C 37.390177 0.3 1 131 32 16 GLU N N 118.148 0.3 1 132 33 17 ALA H H 7.392898 0.03 1 133 33 17 ALA HA H 3.992 0.03 1 134 33 17 ALA HB H 1.38425 0.03 1 135 33 17 ALA CA C 55.547708 0.3 1 136 33 17 ALA CB C 19.538984 0.3 1 137 33 17 ALA N N 122.626225 0.3 1 138 34 18 SER H H 7.924 0.03 1 139 34 18 SER HA H 3.986 0.03 1 140 34 18 SER CA C 63.23 0.3 1 141 34 18 SER N N 113.076 0.3 1 142 35 19 SER H H 7.862 0.03 1 143 35 19 SER HA H 4.196 0.03 1 144 35 19 SER HB2 H 3.96209 0.03 1 145 35 19 SER HB3 H 3.96209 0.03 1 146 35 19 SER CA C 62.008671 0.3 1 147 35 19 SER CB C 62.927687 0.3 1 148 35 19 SER N N 116.04 0.3 1 149 36 20 ARG H H 7.672 0.03 1 150 36 20 ARG HA H 3.974 0.03 1 151 36 20 ARG HB2 H 2.261274 0.03 1 152 36 20 ARG HB3 H 1.614485 0.03 1 153 36 20 ARG HG2 H 1.83607 0.03 1 154 36 20 ARG HG3 H 1.315046 0.03 1 155 36 20 ARG HD2 H 3.125108 0.03 1 156 36 20 ARG HD3 H 2.830209 0.03 1 157 36 20 ARG HE H 11.666801 0.03 1 158 36 20 ARG CA C 60.922561 0.3 1 159 36 20 ARG CB C 31.152007 0.3 1 160 36 20 ARG CG C 29.810111 0.3 1 161 36 20 ARG CD C 44.036435 0.3 1 162 36 20 ARG N N 122.686 0.3 1 163 36 20 ARG NE N 89.01127 0.3 1 164 37 21 ILE H H 8.765 0.03 1 165 37 21 ILE HA H 3.507 0.03 1 166 37 21 ILE HB H 1.734261 0.03 1 167 37 21 ILE HG12 H 1.93788 0.03 1 168 37 21 ILE HG13 H 1.165326 0.03 1 169 37 21 ILE HG2 H 0.7521 0.03 1 170 37 21 ILE HD1 H 0.80001 0.03 1 171 37 21 ILE CA C 65.350547 0.3 1 172 37 21 ILE CB C 39.005418 0.3 1 173 37 21 ILE CG1 C 29.063334 0.3 1 174 37 21 ILE CG2 C 16.809785 0.3 1 175 37 21 ILE CD1 C 15.083148 0.3 1 176 37 21 ILE N N 120.723 0.3 1 177 38 22 SER H H 8.497 0.03 1 178 38 22 SER HA H 4.046 0.03 1 179 38 22 SER CA C 62.824 0.3 1 180 38 22 SER N N 115.092 0.3 1 181 39 23 THR H H 7.993689 0.03 1 182 39 23 THR HA H 3.83 0.03 1 183 39 23 THR HB H 4.249552 0.03 1 184 39 23 THR HG2 H 1.153349 0.03 1 185 39 23 THR CA C 66.826543 0.3 1 186 39 23 THR CB C 68.608878 0.3 1 187 39 23 THR CG2 C 22.045392 0.3 1 188 39 23 THR N N 117.669633 0.3 1 189 40 24 ALA H H 8.582 0.03 1 190 40 24 ALA HA H 3.974067 0.03 1 191 40 24 ALA HB H 1.416855 0.03 1 192 40 24 ALA CA C 55.965443 0.3 1 193 40 24 ALA CB C 18.174384 0.3 1 194 40 24 ALA N N 126.493 0.3 1 195 41 25 ALA H H 8.569 0.03 1 196 41 25 ALA HA H 3.992034 0.03 1 197 41 25 ALA HB H 1.644429 0.03 1 198 41 25 ALA CA C 55.659104 0.3 1 199 41 25 ALA CB C 18.090838 0.3 1 200 41 25 ALA N N 117.43 0.3 1 201 42 26 SER H H 7.819 0.03 1 202 42 26 SER HA H 3.530897 0.03 1 203 42 26 SER HB2 H 3.339256 0.03 1 204 42 26 SER HB3 H 3.153604 0.03 1 205 42 26 SER CA C 61.061805 0.3 1 206 42 26 SER CB C 62.509952 0.3 1 207 42 26 SER N N 109.526 0.3 1 208 43 27 THR H H 7.928 0.03 1 209 43 27 THR HA H 3.920168 0.03 1 210 43 27 THR HB H 4.15972 0.03 1 211 43 27 THR HG2 H 1.117416 0.03 1 212 43 27 THR CA C 66.38096 0.3 1 213 43 27 THR CB C 68.692424 0.3 1 214 43 27 THR CG2 C 22.10109 0.3 1 215 43 27 THR N N 117.562 0.3 1 216 44 28 LEU H H 7.859 0.03 1 217 44 28 LEU HA H 4.01 0.03 1 218 44 28 LEU HB2 H 1.93788 0.03 1 219 44 28 LEU HB3 H 1.285102 0.03 1 220 44 28 LEU HG H 1.919913 0.03 1 221 44 28 LEU HD1 H 0.656279 0.03 1 222 44 28 LEU HD2 H 0.680469 0.03 1 223 44 28 LEU CA C 57.775626 0.3 1 224 44 28 LEU CB C 42.848576 0.3 1 225 44 28 LEU CG C 26.835416 0.3 1 226 44 28 LEU CD1 C 25.136628 0.3 1 227 44 28 LEU CD2 C 22.843001 0.3 1 228 44 28 LEU N N 119.551 0.3 1 229 45 29 VAL H H 7.091 0.03 1 230 45 29 VAL HA H 5.052049 0.03 1 231 45 29 VAL HB H 2.285229 0.03 1 232 45 29 VAL HG1 H 0.817977 0.03 1 233 45 29 VAL HG2 H 1.039562 0.03 1 234 45 29 VAL CA C 60.003544 0.3 1 235 45 29 VAL CB C 32.238117 0.3 1 236 45 29 VAL CG1 C 22.073241 0.3 1 237 45 29 VAL CG2 C 19.761776 0.3 1 238 45 29 VAL N N 108.675366 0.3 1 239 46 30 SER H H 7.683 0.03 1 240 46 30 SER HA H 4.399271 0.03 1 241 46 30 SER HB2 H 3.938135 0.03 1 242 46 30 SER HB3 H 3.938135 0.03 1 243 46 30 SER CA C 60.087091 0.3 1 244 46 30 SER CB C 63.568213 0.3 1 245 46 30 SER N N 119.6467 0.3 1 246 47 31 GLY H H 9.021 0.03 1 247 47 31 GLY HA2 H 3.884236 0.03 1 248 47 31 GLY HA3 H 4.087854 0.03 1 249 47 31 GLY CA C 45.967661 0.3 1 250 47 31 GLY N N 113.261 0.3 1 251 48 32 GLY H H 8.377 0.03 1 252 48 32 GLY HA2 H 3.734516 0.03 1 253 48 32 GLY HA3 H 4.243563 0.03 1 254 48 32 GLY CA C 45.18789 0.3 1 255 48 32 GLY N N 106.767 0.3 1 256 49 33 TYR H H 7.172 0.03 1 257 49 33 TYR HA H 4.782554 0.03 1 258 49 33 TYR HB2 H 3.153604 0.03 1 259 49 33 TYR HB3 H 2.884108 0.03 1 260 49 33 TYR HD1 H 7.046315 0.03 1 261 49 33 TYR HE1 H 6.812753 0.03 1 262 49 33 TYR CA C 55.49201 0.3 1 263 49 33 TYR CB C 40.982695 0.3 1 264 49 33 TYR CD1 C 134.248911 0.3 1 265 49 33 TYR CE1 C 117.901563 0.3 1 266 49 33 TYR N N 115.928 0.3 1 267 50 34 LEU H H 8.778011 0.03 1 268 50 34 LEU HA H 4.411249 0.03 1 269 50 34 LEU HB2 H 1.895958 0.03 1 270 50 34 LEU HB3 H 1.138044 0.03 1 271 50 34 LEU HG H 0.883853 0.03 1 272 50 34 LEU HD1 H 0.788033 0.03 1 273 50 34 LEU HD2 H 0.793765 0.03 1 274 50 34 LEU CA C 55.408464 0.3 1 275 50 34 LEU CB C 41.92683 0.3 1 276 50 34 LEU CG C 27.225301 0.3 1 277 50 34 LEU CD1 C 23.688481 0.3 1 278 50 34 LEU CD2 C 23.647601 0.3 1 279 50 34 LEU N N 121.178232 0.3 1 280 51 35 ASN H H 8.889 0.03 1 281 51 35 ASN HA H 5.111937 0.03 1 282 51 35 ASN HB2 H 3.093716 0.03 1 283 51 35 ASN HB3 H 2.548736 0.03 1 284 51 35 ASN HD21 H 7.522761 0.03 1 285 51 35 ASN HD22 H 7.036482 0.03 1 286 51 35 ASN CA C 50.729836 0.3 1 287 51 35 ASN CB C 37.891459 0.3 1 288 51 35 ASN N N 127.387896 0.3 1 289 51 35 ASN ND2 N 110.397499 0.3 1 290 52 36 THR H H 8.487 0.03 1 291 52 36 THR HA H 3.596462 0.03 1 292 52 36 THR HB H 4.177686 0.03 1 293 52 36 THR HG2 H 1.189281 0.03 1 294 52 36 THR CA C 66.088385 0.3 1 295 52 36 THR CB C 67.968351 0.3 1 296 52 36 THR CG2 C 23.1872 0.3 1 297 52 36 THR N N 116.91 0.3 1 298 53 37 ALA H H 8.196 0.03 1 299 53 37 ALA HA H 4.219608 0.03 1 300 53 37 ALA HB H 1.476743 0.03 1 301 53 37 ALA CA C 54.071713 0.3 1 302 53 37 ALA CB C 18.090838 0.3 1 303 53 37 ALA N N 123.549 0.3 1 304 54 38 ALA H H 7.453 0.03 1 305 54 38 ALA HA H 4.429215 0.03 1 306 54 38 ALA HB H 1.428833 0.03 1 307 54 38 ALA CA C 52.345076 0.3 1 308 54 38 ALA CB C 19.511135 0.3 1 309 54 38 ALA N N 117.819 0.3 1 310 55 39 LEU H H 7.541919 0.03 1 311 55 39 LEU HA H 4.075877 0.03 1 312 55 39 LEU HB2 H 2.063644 0.03 1 313 55 39 LEU HB3 H 1.494709 0.03 1 314 55 39 LEU HG H 1.668384 0.03 1 315 55 39 LEU HD1 H 0.811988 0.03 1 316 55 39 LEU HD2 H 0.868554 0.03 1 317 55 39 LEU CA C 60.142789 0.3 1 318 55 39 LEU CB C 40.147225 0.3 1 319 55 39 LEU CG C 27.141754 0.3 1 320 55 39 LEU CD1 C 25.025232 0.3 1 321 55 39 LEU CD2 C 23.713507 0.3 1 322 55 39 LEU N N 118.839166 0.3 1 323 56 40 PRO HA H 4.226 0.03 1 324 56 40 PRO HB2 H 2.369072 0.03 1 325 56 40 PRO HB3 H 1.98579 0.03 1 326 56 40 PRO HG2 H 2.195398 0.03 1 327 56 40 PRO HG3 H 1.98579 0.03 1 328 56 40 PRO HD2 H 3.752482 0.03 1 329 56 40 PRO HD3 H 3.752482 0.03 1 330 56 40 PRO CA C 67.18858 0.3 1 331 56 40 PRO CB C 30.455782 0.3 1 332 56 40 PRO CG C 28.422807 0.3 1 333 56 40 PRO CD C 49.309538 0.3 1 334 57 41 SER H H 7.464 0.03 1 335 57 41 SER HA H 4.177686 0.03 1 336 57 41 SER HB2 H 3.968079 0.03 1 337 57 41 SER HB3 H 3.968079 0.03 1 338 57 41 SER CA C 61.813728 0.3 1 339 57 41 SER CB C 62.899838 0.3 1 340 57 41 SER N N 111.792 0.3 1 341 58 42 VAL H H 7.947 0.03 1 342 58 42 VAL HA H 3.800393 0.03 1 343 58 42 VAL HB H 2.201386 0.03 1 344 58 42 VAL HG1 H 1.033573 0.03 1 345 58 42 VAL HG2 H 0.913797 0.03 1 346 58 42 VAL CA C 66.575902 0.3 1 347 58 42 VAL CB C 32.15457 0.3 1 348 58 42 VAL CG1 C 23.688481 0.3 1 349 58 42 VAL CG2 C 22.045392 0.3 1 350 58 42 VAL N N 123.061 0.3 1 351 59 43 ILE H H 8.373 0.03 1 352 59 43 ILE HA H 3.429088 0.03 1 353 59 43 ILE HB H 1.848048 0.03 1 354 59 43 ILE HG12 H 1.722283 0.03 1 355 59 43 ILE HG13 H 0.80001 0.03 1 356 59 43 ILE HG2 H 0.7521 0.03 1 357 59 43 ILE HD1 H 0.644302 0.03 1 358 59 43 ILE CA C 66.130319 0.3 1 359 59 43 ILE CB C 37.640818 0.3 1 360 59 43 ILE CG1 C 29.676011 0.3 1 361 59 43 ILE CG2 C 17.617405 0.3 1 362 59 43 ILE CD1 C 13.523606 0.3 1 363 59 43 ILE N N 119.546 0.3 1 364 60 44 ALA H H 8.329 0.03 1 365 60 44 ALA HA H 3.908191 0.03 1 366 60 44 ALA HB H 1.470754 0.03 1 367 60 44 ALA CA C 55.826198 0.3 1 368 60 44 ALA CB C 18.536421 0.3 1 369 60 44 ALA N N 120.585 0.3 1 370 61 45 ASP H H 8.292 0.03 1 371 61 45 ASP HA H 4.525036 0.03 1 372 61 45 ASP HB2 H 2.848175 0.03 1 373 61 45 ASP HB3 H 2.644557 0.03 1 374 61 45 ASP CA C 57.441439 0.3 1 375 61 45 ASP CB C 40.982695 0.3 1 376 61 45 ASP N N 119.393 0.3 1 377 62 46 LEU H H 8.48 0.03 1 378 62 46 LEU HA H 3.980056 0.03 1 379 62 46 LEU HB2 H 2.051667 0.03 1 380 62 46 LEU HB3 H 1.386911 0.03 1 381 62 46 LEU HG H 1.895958 0.03 1 382 62 46 LEU HD1 H 0.829954 0.03 1 383 62 46 LEU HD2 H 0.925775 0.03 1 384 62 46 LEU CA C 58.973132 0.3 1 385 62 46 LEU CB C 43.238462 0.3 1 386 62 46 LEU CG C 28.116468 0.3 1 387 62 46 LEU CD1 C 26.222738 0.3 1 388 62 46 LEU CD2 C 24.774591 0.3 1 389 62 46 LEU N N 120.124 0.3 1 390 63 47 PHE H H 8.862 0.03 1 391 63 47 PHE HA H 3.746494 0.03 1 392 63 47 PHE HB2 H 3.045805 0.03 1 393 63 47 PHE HB3 H 3.045805 0.03 1 394 63 47 PHE HD2 H 7.088237 0.03 1 395 63 47 PHE CA C 62.342858 0.3 1 396 63 47 PHE CB C 39.896585 0.3 1 397 63 47 PHE CD2 C 132.048842 0.3 1 398 63 47 PHE N N 119.683 0.3 1 399 64 48 ALA H H 7.99212 0.03 1 400 64 48 ALA HA H 4.094 0.03 1 401 64 48 ALA HB H 1.596519 0.03 1 402 64 48 ALA CA C 55.146 0.3 1 403 64 48 ALA CB C 18.536421 0.3 1 404 64 48 ALA N N 121.094694 0.3 1 405 65 49 GLN H H 8.427 0.03 1 406 65 49 GLN HA H 4.039944 0.03 1 407 65 49 GLN HB2 H 2.177431 0.03 1 408 65 49 GLN HB3 H 1.961835 0.03 1 409 65 49 GLN HG2 H 2.686478 0.03 1 410 65 49 GLN HG3 H 2.303196 0.03 1 411 65 49 GLN HE21 H 6.707066 0.03 1 412 65 49 GLN HE22 H 7.416428 0.03 1 413 65 49 GLN CA C 59.363018 0.3 1 414 65 49 GLN CB C 30.121595 0.3 1 415 65 49 GLN CG C 34.772373 0.3 1 416 65 49 GLN N N 117.555 0.3 1 417 65 49 GLN NE2 N 110.954419 0.3 1 418 66 50 VAL H H 9.233 0.03 1 419 66 50 VAL HA H 3.261402 0.03 1 420 66 50 VAL HB H 1.782171 0.03 1 421 66 50 VAL HG1 H 0.82786 0.03 1 422 66 50 VAL HG2 H 0.709945 0.03 1 423 66 50 VAL CA C 67.216429 0.3 1 424 66 50 VAL CB C 30.845668 0.3 1 425 66 50 VAL CG1 C 22.959554 0.3 1 426 66 50 VAL CG2 C 22.609683 0.3 1 427 66 50 VAL N N 121.105 0.3 1 428 67 51 GLY H H 7.921 0.03 1 429 67 51 GLY HA2 H 3.453043 0.03 1 430 67 51 GLY HA3 H 3.860281 0.03 1 431 67 51 GLY CA C 47.36011 0.3 1 432 67 51 GLY N N 106.747 0.3 1 433 68 52 ALA H H 7.681 0.03 1 434 68 52 ALA HA H 4.129776 0.03 1 435 68 52 ALA HB H 1.434822 0.03 1 436 68 52 ALA CA C 54.322354 0.3 1 437 68 52 ALA CB C 18.759213 0.3 1 438 68 52 ALA N N 121.263 0.3 1 439 69 53 SER H H 7.444 0.03 1 440 69 53 SER HA H 4.489103 0.03 1 441 69 53 SER HB2 H 3.974067 0.03 1 442 69 53 SER HB3 H 3.974067 0.03 1 443 69 53 SER CA C 59.223773 0.3 1 444 69 53 SER CB C 64.626474 0.3 1 445 69 53 SER N N 110.165 0.3 1 446 70 54 SER H H 7.258 0.03 1 447 70 54 SER HA H 4.944251 0.03 1 448 70 54 SER HB2 H 3.632707 0.03 1 449 70 54 SER HB3 H 3.632707 0.03 1 450 70 54 SER CA C 55.016 0.3 1 451 70 54 SER CB C 63.596062 0.3 1 452 70 54 SER N N 116.277331 0.3 1 453 71 55 PRO HA H 4.399271 0.03 1 454 71 55 PRO HB2 H 2.189409 0.03 1 455 71 55 PRO HB3 H 1.889969 0.03 1 456 71 55 PRO HG2 H 1.955846 0.03 1 457 71 55 PRO HG3 H 1.955846 0.03 1 458 71 55 PRO HD2 H 3.572819 0.03 1 459 71 55 PRO HD3 H 3.352968 0.03 1 460 71 55 PRO CA C 63.846703 0.3 1 461 71 55 PRO CB C 31.486194 0.3 1 462 71 55 PRO CG C 27.53164 0.3 1 463 71 55 PRO CD C 50.190512 0.3 1 464 72 56 GLY H H 8.754 0.03 1 465 72 56 GLY HA2 H 3.752482 0.03 1 466 72 56 GLY HA3 H 3.986045 0.03 1 467 72 56 GLY CA C 45.967661 0.3 1 468 72 56 GLY N N 110.119 0.3 1 469 73 57 VAL H H 7.162 0.03 1 470 73 57 VAL HA H 4.177686 0.03 1 471 73 57 VAL HB H 1.98579 0.03 1 472 73 57 VAL HG1 H 0.788033 0.03 1 473 73 57 VAL HG2 H 0.87188 0.03 1 474 73 57 VAL CA C 61.702332 0.3 1 475 73 57 VAL CB C 32.321664 0.3 1 476 73 57 VAL CG1 C 21.404866 0.3 1 477 73 57 VAL CG2 C 21.73905 0.3 1 478 73 57 VAL N N 118.846 0.3 1 479 74 58 SER H H 8.819 0.03 1 480 74 58 SER HA H 4.345372 0.03 1 481 74 58 SER HB2 H 4.30944 0.03 1 482 74 58 SER HB3 H 4.075877 0.03 1 483 74 58 SER CA C 58.555398 0.3 1 484 74 58 SER CB C 65.127756 0.3 1 485 74 58 SER N N 122.172 0.3 1 486 75 59 ASP H H 8.863 0.03 1 487 75 59 ASP HA H 4.32766 0.03 1 488 75 59 ASP HB2 H 2.740377 0.03 1 489 75 59 ASP HB3 H 2.740377 0.03 1 490 75 59 ASP CA C 57.623223 0.3 1 491 75 59 ASP CB C 40.481413 0.3 1 492 75 59 ASP N N 121.814369 0.3 1 493 76 60 SER H H 8.258 0.03 1 494 76 60 SER HA H 4.045933 0.03 1 495 76 60 SER HB2 H 3.800393 0.03 1 496 76 60 SER HB3 H 3.800393 0.03 1 497 76 60 SER CA C 62.426405 0.3 1 498 76 60 SER CB C 62.677046 0.3 1 499 76 60 SER N N 113.63 0.3 1 500 77 61 GLU H H 7.58 0.03 1 501 77 61 GLU HA H 3.746494 0.03 1 502 77 61 GLU HB2 H 2.021723 0.03 1 503 77 61 GLU HB3 H 2.021723 0.03 1 504 77 61 GLU HG2 H 2.13551 0.03 1 505 77 61 GLU HG3 H 1.931891 0.03 1 506 77 61 GLU CA C 60.421279 0.3 1 507 77 61 GLU CB C 28.088619 0.3 1 508 77 61 GLU CG C 37.445875 0.3 1 509 77 61 GLU N N 122.877 0.3 1 510 78 62 VAL H H 8.16 0.03 1 511 78 62 VAL HA H 3.273379 0.03 1 512 78 62 VAL HB H 2.069633 0.03 1 513 78 62 VAL HG1 H 0.770066 0.03 1 514 78 62 VAL HG2 H 0.320907 0.03 1 515 78 62 VAL CA C 67.46707 0.3 1 516 78 62 VAL CB C 31.040611 0.3 1 517 78 62 VAL CG1 C 23.493539 0.3 1 518 78 62 VAL CG2 C 21.739053 0.3 1 519 78 62 VAL N N 119.972 0.3 1 520 79 63 LEU H H 7.971728 0.03 1 521 79 63 LEU HA H 3.998023 0.03 1 522 79 63 LEU HB2 H 1.901947 0.03 1 523 79 63 LEU HB3 H 1.716295 0.03 1 524 79 63 LEU HG H 1.662396 0.03 1 525 79 63 LEU HD1 H 0.801304 0.03 1 526 79 63 LEU HD2 H 0.88385 0.03 1 527 79 63 LEU CA C 58.4997 0.3 1 528 79 63 LEU CB C 42.180201 0.3 1 529 79 63 LEU CG C 27.280999 0.3 1 530 79 63 LEU CD1 C 25.791913 0.3 1 531 79 63 LEU CD2 C 24.068357 0.3 1 532 79 63 LEU N N 118.031631 0.3 1 533 80 64 ILE H H 8.087 0.03 1 534 80 64 ILE HA H 3.363211 0.03 1 535 80 64 ILE HB H 1.818104 0.03 1 536 80 64 ILE HG12 H 1.854037 0.03 1 537 80 64 ILE HG13 H 0.692212 0.03 1 538 80 64 ILE HG2 H 0.740122 0.03 1 539 80 64 ILE HD1 H 0.770066 0.03 1 540 80 64 ILE CA C 66.770845 0.3 1 541 80 64 ILE CB C 37.891459 0.3 1 542 80 64 ILE CG1 C 31.848231 0.3 1 543 80 64 ILE CG2 C 17.283217 0.3 1 544 80 64 ILE CD1 C 13.857793 0.3 1 545 80 64 ILE N N 118.839 0.3 1 546 81 65 GLN H H 8.539577 0.03 1 547 81 65 GLN HA H 3.572819 0.03 1 548 81 65 GLN HB2 H 2.285229 0.03 1 549 81 65 GLN HB3 H 2.285229 0.03 1 550 81 65 GLN HG2 H 2.375061 0.03 1 551 81 65 GLN HG3 H 1.949857 0.03 1 552 81 65 GLN HE21 H 9.712118 0.03 1 553 81 65 GLN HE22 H 5.640388 0.03 1 554 81 65 GLN CA C 59.836451 0.3 1 555 81 65 GLN CB C 28.450656 0.3 1 556 81 65 GLN CG C 33.24068 0.3 1 557 81 65 GLN N N 120.370697 0.3 1 558 81 65 GLN NE2 N 111.382031 0.3 1 559 82 66 VAL H H 8.54238 0.03 1 560 82 66 VAL HA H 3.327278 0.03 1 561 82 66 VAL HB H 2.434949 0.03 1 562 82 66 VAL HG1 H 0.92577 0.03 1 563 82 66 VAL HG2 H 0.92577 0.03 1 564 82 66 VAL CA C 67.105033 0.3 1 565 82 66 VAL CB C 31.681137 0.3 1 566 82 66 VAL CG1 C 23.96697 0.3 1 567 82 66 VAL CG2 C 21.265621 0.3 1 568 82 66 VAL N N 117.586095 0.3 1 569 83 67 LEU H H 8.29 0.03 1 570 83 67 LEU HA H 3.980056 0.03 1 571 83 67 LEU HB2 H 2.081611 0.03 1 572 83 67 LEU HB3 H 1.159337 0.03 1 573 83 67 LEU HG H 0.84792 0.03 1 574 83 67 LEU HD1 H 0.764077 0.03 1 575 83 67 LEU CA C 58.360455 0.3 1 576 83 67 LEU CB C 42.625784 0.3 1 577 83 67 LEU CG C 27.169603 0.3 1 578 83 67 LEU CD1 C 22.546674 0.3 1 579 83 67 LEU N N 117.549 0.3 1 580 84 68 LEU H H 8.842325 0.03 1 581 84 68 LEU HA H 3.91418 0.03 1 582 84 68 LEU HB2 H 2.105566 0.03 1 583 84 68 LEU HB3 H 1.249169 0.03 1 584 84 68 LEU HG H 1.877992 0.03 1 585 84 68 LEU HD1 H 0.698201 0.03 1 586 84 68 LEU CA C 58.444002 0.3 1 587 84 68 LEU CB C 42.792878 0.3 1 588 84 68 LEU CG C 26.16704 0.3 1 589 84 68 LEU CD1 C 23.966971 0.3 1 590 84 68 LEU N N 119.869469 0.3 1 591 85 69 GLU H H 8.559 0.03 1 592 85 69 GLU HA H 3.752482 0.03 1 593 85 69 GLU HB2 H 2.099577 0.03 1 594 85 69 GLU HB3 H 1.883981 0.03 1 595 85 69 GLU HG2 H 2.620602 0.03 1 596 85 69 GLU HG3 H 1.824093 0.03 1 597 85 69 GLU CA C 61.590936 0.3 1 598 85 69 GLU CB C 28.61775 0.3 1 599 85 69 GLU CG C 39.20036 0.3 1 600 85 69 GLU N N 124.649 0.3 1 601 86 70 ILE H H 8.721 0.03 1 602 86 70 ILE HA H 3.740505 0.03 1 603 86 70 ILE HB H 2.009745 0.03 1 604 86 70 ILE HG12 H 1.668384 0.03 1 605 86 70 ILE HG13 H 0.985663 0.03 1 606 86 70 ILE HG2 H 0.817977 0.03 1 607 86 70 ILE HD1 H 0.674246 0.03 1 608 86 70 ILE CA C 65.099907 0.3 1 609 86 70 ILE CB C 36.805349 0.3 1 610 86 70 ILE CG1 C 29.091183 0.3 1 611 86 70 ILE CG2 C 18.090838 0.3 1 612 86 70 ILE CD1 C 13.6907 0.3 1 613 86 70 ILE N N 122.1 0.3 1 614 87 71 VAL H H 9.057 0.03 1 615 87 71 VAL HA H 3.333267 0.03 1 616 87 71 VAL HB H 2.255285 0.03 1 617 87 71 VAL HG1 H 1.039562 0.03 1 618 87 71 VAL HG2 H 0.80001 0.03 1 619 87 71 VAL CA C 68.497482 0.3 1 620 87 71 VAL CB C 31.486194 0.3 1 621 87 71 VAL CG1 C 25.860701 0.3 1 622 87 71 VAL CG2 C 22.351731 0.3 1 623 87 71 VAL N N 121.777 0.3 1 624 88 72 SER H H 8.231 0.03 1 625 88 72 SER HA H 3.992034 0.03 1 626 88 72 SER CA C 63.985948 0.3 1 627 88 72 SER N N 114.46 0.3 1 628 89 73 SER H H 8.345065 0.03 1 629 89 73 SER HA H 4.05791 0.03 1 630 89 73 SER HB2 H 3.866269 0.03 1 631 89 73 SER HB3 H 3.866269 0.03 1 632 89 73 SER CA C 63.735307 0.3 1 633 89 73 SER CB C 63.735307 0.3 1 634 89 73 SER N N 119.006242 0.3 1 635 90 74 LEU H H 8.107 0.03 1 636 90 74 LEU HA H 4.004011 0.03 1 637 90 74 LEU HB2 H 2.051667 0.03 1 638 90 74 LEU HB3 H 1.165326 0.03 1 639 90 74 LEU HG H 0.865887 0.03 1 640 90 74 LEU HD1 H 1.93788 0.03 1 641 90 74 LEU HD2 H 0.674246 0.03 1 642 90 74 LEU CA C 57.998418 0.3 1 643 90 74 LEU CB C 43.043519 0.3 1 644 90 74 LEU CG C 28.450656 0.3 1 645 90 74 LEU CD1 C 26.72402 0.3 1 646 90 74 LEU CD2 C 23.437841 0.3 1 647 90 74 LEU N N 120.763 0.3 1 648 91 75 ILE H H 8.848 0.03 1 649 91 75 ILE HA H 3.692594 0.03 1 650 91 75 ILE HB H 2.165454 0.03 1 651 91 75 ILE HG12 H 1.54262 0.03 1 652 91 75 ILE HG13 H 1.410866 0.03 1 653 91 75 ILE HG2 H 0.865887 0.03 1 654 91 75 ILE HD1 H 0.716167 0.03 1 655 91 75 ILE CA C 63.484666 0.3 1 656 91 75 ILE CB C 36.387614 0.3 1 657 91 75 ILE CG1 C 28.088619 0.3 1 658 91 75 ILE CG2 C 16.39205 0.3 1 659 91 75 ILE CD1 C 11.936214 0.3 1 660 91 75 ILE N N 119.966 0.3 1 661 92 76 HIS H H 8.449 0.03 1 662 92 76 HIS HA H 4.177686 0.03 1 663 92 76 HIS HB2 H 3.12366 0.03 1 664 92 76 HIS HB3 H 3.12366 0.03 1 665 92 76 HIS HD2 H 6.165964 0.03 1 666 92 76 HIS HE1 H 7.76497 0.03 1 667 92 76 HIS CA C 61.618785 0.3 1 668 92 76 HIS CB C 31.179856 0.3 1 669 92 76 HIS CD2 C 115.116665 0.3 1 670 92 76 HIS CE1 C 140.904816 0.3 1 671 92 76 HIS N N 122.35 0.3 1 672 93 77 ILE H H 8.027 0.03 1 673 93 77 ILE HA H 3.435077 0.03 1 674 93 77 ILE HB H 1.746239 0.03 1 675 93 77 ILE HG12 H 2.087599 0.03 1 676 93 77 ILE HG13 H 0.919786 0.03 1 677 93 77 ILE HG2 H 0.805999 0.03 1 678 93 77 ILE HD1 H 0.967696 0.03 1 679 93 77 ILE CA C 65.434094 0.3 1 680 93 77 ILE CB C 39.47885 0.3 1 681 93 77 ILE CG1 C 28.979787 0.3 1 682 93 77 ILE CG2 C 20.318756 0.3 1 683 93 77 ILE CD1 C 14.916054 0.3 1 684 93 77 ILE N N 116.982 0.3 1 685 94 78 LEU H H 8.730952 0.03 1 686 94 78 LEU HA H 3.908191 0.03 1 687 94 78 LEU HB2 H 1.806126 0.03 1 688 94 78 LEU HB3 H 1.578553 0.03 1 689 94 78 LEU HG H 1.59053 0.03 1 690 94 78 LEU HD1 H 0.782044 0.03 1 691 94 78 LEU HD2 H 0.865887 0.03 1 692 94 78 LEU CA C 58.109814 0.3 1 693 94 78 LEU CB C 42.73718 0.3 1 694 94 78 LEU CG C 28.06077 0.3 1 695 94 78 LEU CD1 C 26.250587 0.3 1 696 94 78 LEU CD2 C 25.08093 0.3 1 697 94 78 LEU N N 121.957921 0.3 1 698 95 79 SER H H 8.324 0.03 1 699 95 79 SER HA H 4.351361 0.03 1 700 95 79 SER HB2 H 3.920168 0.03 1 701 95 79 SER HB3 H 3.920168 0.03 1 702 95 79 SER CA C 62.147915 0.3 1 703 95 79 SER CB C 63.484666 0.3 1 704 95 79 SER N N 116.1 0.3 1 705 96 80 SER H H 7.14819 0.03 1 706 96 80 SER HA H 4.776565 0.03 1 707 96 80 SER HB2 H 3.950112 0.03 1 708 96 80 SER HB3 H 3.459032 0.03 1 709 96 80 SER CA C 57.41359 0.3 1 710 96 80 SER CB C 64.431531 0.3 1 711 96 80 SER N N 115.636873 0.3 1 712 97 81 SER H H 7.22 0.03 1 713 97 81 SER HA H 5.016116 0.03 1 714 97 81 SER HB2 H 3.626718 0.03 1 715 97 81 SER HB3 H 3.626718 0.03 1 716 97 81 SER CA C 58.555398 0.3 1 717 97 81 SER CB C 65.517641 0.3 1 718 97 81 SER N N 114.673 0.3 1 719 98 82 SER H H 8.509 0.03 1 720 98 82 SER HA H 4.812498 0.03 1 721 98 82 SER HB2 H 3.788415 0.03 1 722 98 82 SER HB3 H 3.788415 0.03 1 723 98 82 SER CA C 56.605969 0.3 1 724 98 82 SER CB C 63.985948 0.3 1 725 98 82 SER N N 117.029174 0.3 1 726 99 83 VAL H H 8.816 0.03 1 727 99 83 VAL HA H 4.027967 0.03 1 728 99 83 VAL HB H 1.782171 0.03 1 729 99 83 VAL HG1 H 0.88385 0.03 1 730 99 83 VAL HG2 H 0.758089 0.03 1 731 99 83 VAL CA C 63.484666 0.3 1 732 99 83 VAL CB C 32.043174 0.3 1 733 99 83 VAL CG1 C 21.7112 0.3 1 734 99 83 VAL CG2 C 21.265621 0.3 1 735 99 83 VAL N N 129.587732 0.3 1 736 100 84 GLY H H 7.721 0.03 1 737 100 84 GLY HA2 H 3.686606 0.03 1 738 100 84 GLY HA3 H 4.399271 0.03 1 739 100 84 GLY CA C 44.575212 0.3 1 740 100 84 GLY N N 117.022 0.3 1 741 101 85 GLN H H 8.307 0.03 1 742 101 85 GLN HA H 4.243563 0.03 1 743 101 85 GLN HB2 H 1.907936 0.03 1 744 101 85 GLN HB3 H 1.907936 0.03 1 745 101 85 GLN HG2 H 2.255285 0.03 1 746 101 85 GLN HG3 H 2.255285 0.03 1 747 101 85 GLN HE21 H 7.538448 0.03 1 748 101 85 GLN CA C 55.436313 0.3 1 749 101 85 GLN CB C 27.949375 0.3 1 750 101 85 GLN CG C 33.936904 0.3 1 751 101 85 GLN N N 121.79 0.3 1 752 101 85 GLN NE2 N 112.625181 0.3 1 753 102 86 VAL H H 7.934 0.03 1 754 102 86 VAL HA H 3.512931 0.03 1 755 102 86 VAL HB H 1.327023 0.03 1 756 102 86 VAL HG1 H 0.674246 0.03 1 757 102 86 VAL HG2 H 0.087344 0.03 1 758 102 86 VAL CA C 62.120066 0.3 1 759 102 86 VAL CB C 32.767247 0.3 1 760 102 86 VAL CG1 C 22.212486 0.3 1 761 102 86 VAL CG2 C 22.518825 0.3 1 762 102 86 VAL N N 126.466 0.3 1 763 103 87 ASP H H 8.504 0.03 1 764 103 87 ASP HA H 4.7047 0.03 1 765 103 87 ASP HB2 H 2.991906 0.03 1 766 103 87 ASP HB3 H 2.512803 0.03 1 767 103 87 ASP CA C 52.094436 0.3 1 768 103 87 ASP CB C 40.425715 0.3 1 769 103 87 ASP N N 125.676 0.3 1 770 104 88 PHE H H 8.586 0.03 1 771 104 88 PHE HA H 4.195653 0.03 1 772 104 88 PHE HB2 H 3.405133 0.03 1 773 104 88 PHE HB3 H 2.878119 0.03 1 774 104 88 PHE HD1 H 7.243945 0.03 1 775 104 88 PHE HE1 H 7.21999 0.03 1 776 104 88 PHE HZ H 7.034338 0.03 1 777 104 88 PHE CA C 60.894712 0.3 1 778 104 88 PHE CB C 38.225646 0.3 1 779 104 88 PHE CD1 C 131.631107 0.3 1 780 104 88 PHE CE1 C 129.820924 0.3 1 781 104 88 PHE CZ C 132.605821 0.3 1 782 104 88 PHE N N 125.083 0.3 1 783 105 89 SER H H 8.697 0.03 1 784 105 89 SER HA H 4.483114 0.03 1 785 105 89 SER HB2 H 4.027967 0.03 1 786 105 89 SER HB3 H 4.027967 0.03 1 787 105 89 SER CA C 60.616222 0.3 1 788 105 89 SER CB C 63.958099 0.3 1 789 105 89 SER N N 115.34 0.3 1 790 106 90 SER H H 7.251 0.03 1 791 106 90 SER HA H 4.868706 0.03 1 792 106 90 SER HB2 H 4.171697 0.03 1 793 106 90 SER HB3 H 3.794404 0.03 1 794 106 90 SER CA C 57.298271 0.3 1 795 106 90 SER CB C 63.540364 0.3 1 796 106 90 SER N N 114.94 0.3 1 797 107 91 VAL H H 7.046 0.03 1 798 107 91 VAL HA H 3.153604 0.03 1 799 107 91 VAL HB H 1.860026 0.03 1 800 107 91 VAL HG1 H 0.560459 0.03 1 801 107 91 VAL HG2 H 0.835943 0.03 1 802 107 91 VAL CA C 63.512515 0.3 1 803 107 91 VAL CB C 31.681137 0.3 1 804 107 91 VAL CG1 C 20.875735 0.3 1 805 107 91 VAL CG2 C 19.399739 0.3 1 806 107 91 VAL N N 115.164 0.3 1 807 108 92 GLY H H 8.902 0.03 1 808 108 92 GLY HA2 H 3.818359 0.03 1 809 108 92 GLY HA3 H 3.932146 0.03 1 810 108 92 GLY CA C 46.942375 0.3 1 811 108 92 GLY N N 109.872745 0.3 1 812 109 93 SER H H 8.272 0.03 1 813 109 93 SER HA H 4.381305 0.03 1 814 109 93 SER HB2 H 4.051922 0.03 1 815 109 93 SER HB3 H 4.051922 0.03 1 816 109 93 SER CA C 61.590936 0.3 1 817 109 93 SER CB C 62.677046 0.3 1 818 109 93 SER N N 117.265 0.3 1 819 110 94 SER H H 7.388192 0.03 1 820 110 94 SER HA H 4.345372 0.03 1 821 110 94 SER HB2 H 4.105821 0.03 1 822 110 94 SER HB3 H 4.105821 0.03 1 823 110 94 SER CA C 62.983385 0.3 1 824 110 94 SER CB C 62.147915 0.3 1 825 110 94 SER N N 122.459149 0.3 1 826 111 95 ALA H H 7.955 0.03 1 827 111 95 ALA HA H 4.30944 0.03 1 828 111 95 ALA HB H 1.339001 0.03 1 829 111 95 ALA CA C 54.656541 0.3 1 830 111 95 ALA CB C 18.397176 0.3 1 831 111 95 ALA N N 124.155 0.3 1 832 112 96 ALA H H 8.086 0.03 1 833 112 96 ALA HA H 4.099832 0.03 1 834 112 96 ALA HB H 1.434822 0.03 1 835 112 96 ALA CA C 54.879333 0.3 1 836 112 96 ALA CB C 18.090838 0.3 1 837 112 96 ALA N N 118.477167 0.3 1 838 113 97 ALA H H 7.465 0.03 1 839 113 97 ALA HA H 4.177686 0.03 1 840 113 97 ALA HB H 1.524653 0.03 1 841 113 97 ALA CA C 55.129974 0.3 1 842 113 97 ALA CB C 17.561707 0.3 1 843 113 97 ALA N N 120.688 0.3 1 844 114 98 VAL H H 7.985 0.03 1 845 114 98 VAL HA H 3.339256 0.03 1 846 114 98 VAL HB H 2.267263 0.03 1 847 114 98 VAL HG1 H 0.961707 0.03 1 848 114 98 VAL HG2 H 0.722156 0.03 1 849 114 98 VAL CA C 67.689861 0.3 1 850 114 98 VAL CB C 31.207705 0.3 1 851 114 98 VAL CG1 C 24.663196 0.3 1 852 114 98 VAL CG2 C 21.571959 0.3 1 853 114 98 VAL N N 121.278 0.3 1 854 115 99 GLY H H 8.85 0.03 1 855 115 99 GLY HA2 H 3.423099 0.03 1 856 115 99 GLY HA3 H 4.11181 0.03 1 857 115 99 GLY CA C 47.722147 0.3 1 858 115 99 GLY N N 107.544 0.3 1 859 116 100 GLN H H 8.502 0.03 1 860 116 100 GLN HA H 4.069888 0.03 1 861 116 100 GLN HB2 H 2.123532 0.03 1 862 116 100 GLN HB3 H 2.123532 0.03 1 863 116 100 GLN HG2 H 2.416983 0.03 1 864 116 100 GLN HG3 H 2.416983 0.03 1 865 116 100 GLN HE21 H 6.769812 0.03 1 866 116 100 GLN HE22 H 7.396035 0.03 1 867 116 100 GLN CA C 58.666794 0.3 1 868 116 100 GLN CB C 28.450656 0.3 1 869 116 100 GLN CG C 34.187545 0.3 1 870 116 100 GLN N N 119.287 0.3 1 871 116 100 GLN NE2 N 111.23288 0.3 1 872 117 101 SER H H 7.851 0.03 1 873 117 101 SER HA H 4.129306 0.03 1 874 117 101 SER HB2 H 3.93215 0.03 1 875 117 101 SER HB3 H 3.93215 0.03 1 876 117 101 SER CA C 63.106612 0.3 1 877 117 101 SER CB C 63.20618 0.3 1 878 117 101 SER N N 116.633 0.3 1 879 118 102 MET H H 7.535645 0.03 1 880 118 102 MET HA H 4.363339 0.03 1 881 118 102 MET HB2 H 2.572691 0.03 1 882 118 102 MET HB3 H 2.405005 0.03 1 883 118 102 MET HG2 H 2.105566 0.03 1 884 118 102 MET HG3 H 1.83607 0.03 1 885 118 102 MET HE H 1.782171 0.03 1 886 118 102 MET CA C 55.102125 0.3 1 887 118 102 MET CB C 32.321664 0.3 1 888 118 102 MET CG C 30.957064 0.3 1 889 118 102 MET CE C 16.419899 0.3 1 890 118 102 MET N N 115.943179 0.3 1 891 119 103 GLN H H 7.535 0.03 1 892 119 103 GLN HA H 3.824348 0.03 1 893 119 103 GLN HB2 H 2.081611 0.03 1 894 119 103 GLN HB3 H 2.081611 0.03 1 895 119 103 GLN HG2 H 2.512803 0.03 1 896 119 103 GLN HG3 H 2.512803 0.03 1 897 119 103 GLN HE21 H 7.318837 0.03 1 898 119 103 GLN HE22 H 6.47177 0.03 1 899 119 103 GLN CA C 58.081965 0.3 1 900 119 103 GLN CB C 27.893677 0.3 1 901 119 103 GLN CG C 33.936904 0.3 1 902 119 103 GLN N N 115.309 0.3 1 903 119 103 GLN NE2 N 110.954419 0.3 1 904 120 104 VAL H H 7.434 0.03 1 905 120 104 VAL HA H 4.004011 0.03 1 906 120 104 VAL HB H 2.255285 0.03 1 907 120 104 VAL HG1 H 1.027584 0.03 1 908 120 104 VAL HG2 H 1.039562 0.03 1 909 120 104 VAL CA C 64.347984 0.3 1 910 120 104 VAL CB C 31.820382 0.3 1 911 120 104 VAL CG1 C 21.209923 0.3 1 912 120 104 VAL CG2 C 20.290907 0.3 1 913 120 104 VAL N N 114.558 0.3 1 914 121 105 VAL H H 7.097 0.03 1 915 121 105 VAL HA H 3.920168 0.03 1 916 121 105 VAL HB H 1.722283 0.03 1 917 121 105 VAL HG1 H 0.440683 0.03 1 918 121 105 VAL HG2 H 0.692212 0.03 1 919 121 105 VAL CA C 62.760593 0.3 1 920 121 105 VAL CB C 31.207705 0.3 1 921 121 105 VAL CG1 C 21.989694 0.3 1 922 121 105 VAL CG2 C 20.569396 0.3 1 923 121 105 VAL N N 114.479 0.3 1 924 122 106 MET H H 7.422 0.03 1 925 122 106 MET HA H 4.333395 0.03 1 926 122 106 MET HB2 H 2.410994 0.03 1 927 122 106 MET HB3 H 2.410994 0.03 1 928 122 106 MET HG2 H 2.015734 0.03 1 929 122 106 MET HG3 H 2.015734 0.03 1 930 122 106 MET HE H 1.883981 0.03 1 931 122 106 MET CA C 55.686953 0.3 1 932 122 106 MET CB C 32.405211 0.3 1 933 122 106 MET CG C 33.157133 0.3 1 934 122 106 MET CE C 17.032577 0.3 1 935 122 106 MET N N 117.852 0.3 1 936 123 107 GLY H H 7.622 0.03 1 937 123 107 GLY HA3 H 3.722538 0.03 1 938 123 107 GLY CA C 46.246151 0.3 1 939 123 107 GLY N N 113.882573 0.3 1 stop_ save_