data_19340 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Untangling the Solution Structure of C-Terminal Domain of AciniformSpidroin ; _BMRB_accession_number 19340 _BMRB_flat_file_name bmr19340.str _Entry_type original _Submission_date 2013-07-09 _Accession_date 2013-07-09 _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 Wang Shujing . . 2 Yang Daiwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 575 "13C chemical shifts" 330 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and function of C-terminal domain of aciniform spidroin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24422432 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Shujing . . 2 Huang Weidong . . 3 Yang Daiwen . . stop_ _Journal_abbreviation Biomacromolecules _Journal_name_full Biomacromolecules _Journal_volume 15 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 468 _Page_last 477 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-Terminal Domain of AciniformSpidroin' _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 10887.300 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; PSFGLVLNSPNGLRSPQAKA RINNLASALSTAVGRNGVDV NAFTSGLRATLSNLGDSGMS PNEAKVEVLLEALTAALQLL SSSTLGAVDTTSIGLTSNSV SKAVAQALA ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 SER 3 PHE 4 GLY 5 LEU 6 VAL 7 LEU 8 ASN 9 SER 10 PRO 11 ASN 12 GLY 13 LEU 14 ARG 15 SER 16 PRO 17 GLN 18 ALA 19 LYS 20 ALA 21 ARG 22 ILE 23 ASN 24 ASN 25 LEU 26 ALA 27 SER 28 ALA 29 LEU 30 SER 31 THR 32 ALA 33 VAL 34 GLY 35 ARG 36 ASN 37 GLY 38 VAL 39 ASP 40 VAL 41 ASN 42 ALA 43 PHE 44 THR 45 SER 46 GLY 47 LEU 48 ARG 49 ALA 50 THR 51 LEU 52 SER 53 ASN 54 LEU 55 GLY 56 ASP 57 SER 58 GLY 59 MET 60 SER 61 PRO 62 ASN 63 GLU 64 ALA 65 LYS 66 VAL 67 GLU 68 VAL 69 LEU 70 LEU 71 GLU 72 ALA 73 LEU 74 THR 75 ALA 76 ALA 77 LEU 78 GLN 79 LEU 80 LEU 81 SER 82 SER 83 SER 84 THR 85 LEU 86 GLY 87 ALA 88 VAL 89 ASP 90 THR 91 THR 92 SER 93 ILE 94 GLY 95 LEU 96 THR 97 SER 98 ASN 99 SER 100 VAL 101 SER 102 LYS 103 ALA 104 VAL 105 ALA 106 GLN 107 ALA 108 LEU 109 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-31 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 2MAB "Untangling The Solution Structure Of C-terminal Domain Of Aciniform Spidroin" 100.00 109 100.00 100.00 4.84e-66 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 'Batik golden web spider' 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 $entity 'recombinant technology' . Escherichia coli . Pet-32a 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 2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % '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 1 mM 'natural abundance' $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRspy _Saveframe_category software _Name NMRspy _Version . loop_ _Vendor _Address _Electronic_address 'Xu, Yingqi; Zheng, Yu; Fan, Jing-song; Yang, Daiwen.' . . stop_ loop_ _Task 'data analysis' 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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_MQ-(H)CCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D MQ-(H)CCH-TOCSY' _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(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_13C,15N-filtered_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-filtered NOESY' _Sample_label $sample_2 save_ save_4D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 10 . mM pH 6.0 . 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 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 external direct . . . . DSS N 15 'methyl protons' ppm 0 external indirect . . . . 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 aliphatic' '4D 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 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 PRO HA H 4.478 0.01 . 2 1 1 PRO HB2 H 1.802293 0.01 . 3 1 1 PRO HB3 H 2.087155 0.01 . 4 1 1 PRO HG2 H 1.874905 0.01 . 5 1 1 PRO HG3 H 1.874905 0.01 . 6 1 1 PRO HD2 H 3.539389 0.01 . 7 1 1 PRO HD3 H 3.539389 0.01 . 8 1 1 PRO CA C 63.05 0.3 . 9 1 1 PRO CB C 32.294814 0.3 . 10 1 1 PRO CG C 27.281999 0.3 . 11 1 1 PRO CD C 50.452346 0.3 . 12 2 2 SER H H 8.748 0.01 . 13 2 2 SER HA H 4.5 0.01 . 14 2 2 SER HB2 H 3.847449 0.01 . 15 2 2 SER HB3 H 3.847449 0.01 . 16 2 2 SER CA C 58.547 0.3 . 17 2 2 SER CB C 63.819853 0.3 . 18 2 2 SER N N 117.112 0.3 . 19 3 3 PHE H H 8.398 0.01 . 20 3 3 PHE HA H 4.220822 0.01 . 21 3 3 PHE HB2 H 2.897055 0.01 . 22 3 3 PHE HB3 H 3.153988 0.01 . 23 3 3 PHE HD1 H 7.108394 0.01 . 24 3 3 PHE HD2 H 7.108394 0.01 . 25 3 3 PHE HE1 H 7.108394 0.01 . 26 3 3 PHE HE2 H 7.108394 0.01 . 27 3 3 PHE HZ H 6.915347 0.01 . 28 3 3 PHE CA C 61.090654 0.3 . 29 3 3 PHE CB C 38.867172 0.3 . 30 3 3 PHE CD2 C 131.174109 0.3 . 31 3 3 PHE CE2 C 131.147602 0.3 . 32 3 3 PHE CZ C 129.265616 0.3 . 33 3 3 PHE N N 123.783 0.3 . 34 4 4 GLY H H 8.699 0.01 . 35 4 4 GLY HA2 H 3.92479 0.01 . 36 4 4 GLY HA3 H 3.679027 0.01 . 37 4 4 GLY CA C 47.219 0.3 . 38 4 4 GLY N N 106.435497 0.3 . 39 5 5 LEU H H 7.59 0.01 . 40 5 5 LEU HA H 4.131 0.01 . 41 5 5 LEU HB2 H 1.612386 0.01 . 42 5 5 LEU HB3 H 1.796708 0.01 . 43 5 5 LEU HG H 1.668241 0.01 . 44 5 5 LEU HD1 H 0.914196 0.01 . 45 5 5 LEU HD2 H 0.84717 0.01 . 46 5 5 LEU CA C 57.606 0.3 . 47 5 5 LEU CB C 41.791314 0.3 . 48 5 5 LEU CG C 27.198452 0.3 . 49 5 5 LEU CD1 C 25.360419 0.3 . 50 5 5 LEU CD2 C 23.689481 0.3 . 51 5 5 LEU N N 121.041 0.3 . 52 6 6 VAL H H 7.63 0.01 . 53 6 6 VAL HA H 3.701 0.01 . 54 6 6 VAL HB H 2.036885 0.01 . 55 6 6 VAL HG1 H 0.986808 0.01 . 56 6 6 VAL HG2 H 0.869512 0.01 . 57 6 6 VAL CA C 65.768 0.3 . 58 6 6 VAL CB C 32.322663 0.3 . 59 6 6 VAL CG1 C 22.770465 0.3 . 60 6 6 VAL CG2 C 21.740053 0.3 . 61 6 6 VAL N N 118.98 0.3 . 62 7 7 LEU H H 8.171 0.01 . 63 7 7 LEU HA H 4.26 0.01 . 64 7 7 LEU HB2 H 1.785537 0.01 . 65 7 7 LEU HB3 H 1.433649 0.01 . 66 7 7 LEU HG H 1.729682 0.01 . 67 7 7 LEU HD1 H 0.891854 0.01 . 68 7 7 LEU HD2 H 0.903025 0.01 . 69 7 7 LEU CA C 57.071 0.3 . 70 7 7 LEU CB C 41.791314 0.3 . 71 7 7 LEU CG C 27.281999 0.3 . 72 7 7 LEU CD1 C 25.638909 0.3 . 73 7 7 LEU CD2 C 23.410991 0.3 . 74 7 7 LEU N N 120.127 0.3 . 75 8 8 ASN H H 7.602 0.01 . 76 8 8 ASN HA H 4.824 0.01 . 77 8 8 ASN HB2 H 2.651292 0.01 . 78 8 8 ASN HB3 H 2.913811 0.01 . 79 8 8 ASN HD21 H 7.540206 0.01 . 80 8 8 ASN HD22 H 6.863398 0.01 . 81 8 8 ASN CA C 52.723 0.3 . 82 8 8 ASN CB C 39.340605 0.3 . 83 8 8 ASN N N 114.592 0.3 . 84 8 8 ASN ND2 N 113.200669 0.3 . 85 9 9 SER H H 7.186 0.01 . 86 9 9 SER HA H 4.69 0.01 . 87 9 9 SER HB2 H 4.243164 0.01 . 88 9 9 SER HB3 H 3.595244 0.01 . 89 9 9 SER CA C 56.675 0.3 . 90 9 9 SER CB C 64.209739 0.3 . 91 9 9 SER N N 116.029 0.3 . 92 10 10 PRO HA H 4.439 0.01 . 93 10 10 PRO HB2 H 2.372016 0.01 . 94 10 10 PRO HB3 H 1.958688 0.01 . 95 10 10 PRO HG2 H 1.986809 0.01 . 96 10 10 PRO HG3 H 2.066555 0.01 . 97 10 10 PRO HD2 H 3.919204 0.01 . 98 10 10 PRO HD3 H 3.919204 0.01 . 99 10 10 PRO CA C 64.707 0.3 . 100 10 10 PRO CB C 32.044173 0.3 . 101 10 10 PRO CG C 27.305154 0.3 . 102 10 10 PRO CD C 51.482758 0.3 . 103 11 11 ASN H H 8.149721 0.01 . 104 11 11 ASN HA H 5.059 0.01 . 105 11 11 ASN HB2 H 3.019936 0.01 . 106 11 11 ASN HB3 H 2.349674 0.01 . 107 11 11 ASN HD21 H 7.378866 0.01 . 108 11 11 ASN HD22 H 6.91262 0.01 . 109 11 11 ASN CA C 52.766 0.3 . 110 11 11 ASN CB C 40.28747 0.3 . 111 11 11 ASN N N 114.702 0.3 . 112 11 11 ASN ND2 N 112.918742 0.3 . 113 12 12 GLY H H 7.324 0.01 . 114 12 12 GLY HA2 H 4.019744 0.01 . 115 12 12 GLY HA3 H 3.723711 0.01 . 116 12 12 GLY CA C 44.121 0.3 . 117 12 12 GLY N N 122.938019 0.3 . 118 13 13 LEU H H 9.253 0.01 . 119 13 13 LEU HA H 3.729 0.01 . 120 13 13 LEU HB2 H 1.791122 0.01 . 121 13 13 LEU HB3 H 1.416893 0.01 . 122 13 13 LEU HG H 1.947517 0.01 . 123 13 13 LEU HD1 H 0.886269 0.01 . 124 13 13 LEU HD2 H 0.7969 0.01 . 125 13 13 LEU CA C 58.02 0.3 . 126 13 13 LEU CB C 43.685045 0.3 . 127 13 13 LEU CG C 26.69717 0.3 . 128 13 13 LEU CD1 C 25.443966 0.3 . 129 13 13 LEU CD2 C 24.719893 0.3 . 130 13 13 LEU N N 124.662 0.3 . 131 14 14 ARG H H 8.168 0.01 . 132 14 14 ARG HA H 4.288 0.01 . 133 14 14 ARG HB2 H 1.975444 0.01 . 134 14 14 ARG HB3 H 1.70734 0.01 . 135 14 14 ARG HG2 H 1.612386 0.01 . 136 14 14 ARG HG3 H 1.612386 0.01 . 137 14 14 ARG HD2 H 3.198673 0.01 . 138 14 14 ARG HD3 H 3.198673 0.01 . 139 14 14 ARG HE H 7.116346 0.01 . 140 14 14 ARG CA C 56.39 0.3 . 141 14 14 ARG CB C 30.039047 0.3 . 142 14 14 ARG CG C 27.588337 0.3 . 143 14 14 ARG CD C 43.991383 0.3 . 144 14 14 ARG N N 113.070549 0.3 . 145 14 14 ARG NE N 84.747657 0.3 . 146 15 15 SER H H 8.264 0.01 . 147 15 15 SER HA H 4.69 0.01 . 148 15 15 SER HB2 H 4.433072 0.01 . 149 15 15 SER HB3 H 4.0365 0.01 . 150 15 15 SER CA C 57.52 0.3 . 151 15 15 SER CB C 65.462943 0.3 . 152 15 15 SER N N 118.055 0.3 . 153 16 16 PRO HA H 4.377217 0.01 . 154 16 16 PRO HB2 H 1.964273 0.01 . 155 16 16 PRO HB3 H 2.4167 0.01 . 156 16 16 PRO HG2 H 2.107879 0.01 . 157 16 16 PRO HG3 H 2.204754 0.01 . 158 16 16 PRO HD2 H 4.008573 0.01 . 159 16 16 PRO HD3 H 4.008573 0.01 . 160 16 16 PRO CA C 65.354 0.3 . 161 16 16 PRO CB C 31.765684 0.3 . 162 16 16 PRO CG C 27.916468 0.3 . 163 16 16 PRO CD C 50.730835 0.3 . 164 17 17 GLN H H 8.661 0.01 . 165 17 17 GLN HA H 4.115 0.01 . 166 17 17 GLN HB2 H 2.131839 0.01 . 167 17 17 GLN HB3 H 2.131839 0.01 . 168 17 17 GLN HG2 H 2.634535 0.01 . 169 17 17 GLN HG3 H 2.444628 0.01 . 170 17 17 GLN HE21 H 7.538839 0.01 . 171 17 17 GLN HE22 H 6.863398 0.01 . 172 17 17 GLN CA C 59.271 0.3 . 173 17 17 GLN CB C 27.893677 0.3 . 174 17 17 GLN CG C 34.745524 0.3 . 175 17 17 GLN N N 117.374 0.3 . 176 17 17 GLN NE2 N 111.856091 0.3 . 177 18 18 ALA H H 7.785 0.01 . 178 18 18 ALA HA H 3.869 0.01 . 179 18 18 ALA HB H 1.338695 0.01 . 180 18 18 ALA CA C 55.389 0.3 . 181 18 18 ALA CB C 19.317192 0.3 . 182 18 18 ALA N N 122.904 0.3 . 183 19 19 LYS H H 7.41 0.01 . 184 19 19 LYS HA H 3.752 0.01 . 185 19 19 LYS HB2 H 1.872488 0.01 . 186 19 19 LYS HB3 H 1.934087 0.01 . 187 19 19 LYS HG2 H 1.455991 0.01 . 188 19 19 LYS HG3 H 1.317198 0.01 . 189 19 19 LYS HD2 H 1.679412 0.01 . 190 19 19 LYS HD3 H 1.679412 0.01 . 191 19 19 LYS HE2 H 2.958495 0.01 . 192 19 19 LYS HE3 H 2.958495 0.01 . 193 19 19 LYS CA C 60.73 0.3 . 194 19 19 LYS CB C 31.59859 0.3 . 195 19 19 LYS CG C 25.358916 0.3 . 196 19 19 LYS CD C 29.704859 0.3 . 197 19 19 LYS CE C 42.376143 0.3 . 198 19 19 LYS N N 116.947 0.3 . 199 20 20 ALA H H 7.362 0.01 . 200 20 20 ALA HA H 4.171 0.01 . 201 20 20 ALA HB H 1.467162 0.01 . 202 20 20 ALA CA C 55.009 0.3 . 203 20 20 ALA CB C 18.28678 0.3 . 204 20 20 ALA N N 119.887 0.3 . 205 21 21 ARG H H 7.502 0.01 . 206 21 21 ARG HA H 4.048 0.01 . 207 21 21 ARG HB2 H 2.277062 0.01 . 208 21 21 ARG HB3 H 1.785537 0.01 . 209 21 21 ARG HG2 H 1.863734 0.01 . 210 21 21 ARG HG3 H 1.467162 0.01 . 211 21 21 ARG HD2 H 3.494705 0.01 . 212 21 21 ARG HD3 H 3.081377 0.01 . 213 21 21 ARG HE H 10.091568 0.01 . 214 21 21 ARG CA C 60.592 0.3 . 215 21 21 ARG CB C 32.016324 0.3 . 216 21 21 ARG CG C 29.509917 0.3 . 217 21 21 ARG CD C 43.629347 0.3 . 218 21 21 ARG N N 118.182 0.3 . 219 21 21 ARG NE N 85.007898 0.3 . 220 22 22 ILE H H 9.258 0.01 . 221 22 22 ILE HA H 3.545 0.01 . 222 22 22 ILE HB H 1.802293 0.01 . 223 22 22 ILE HG12 H 1.858149 0.01 . 224 22 22 ILE HG13 H 1.020321 0.01 . 225 22 22 ILE HG2 H 0.741045 0.01 . 226 22 22 ILE HD1 H 0.791315 0.01 . 227 22 22 ILE CA C 66.01 0.3 . 228 22 22 ILE CB C 38.003854 0.3 . 229 22 22 ILE CG1 C 30.122594 0.3 . 230 22 22 ILE CG2 C 17.646253 0.3 . 231 22 22 ILE CD1 C 14.722111 0.3 . 232 22 22 ILE N N 122.484 0.3 . 233 23 23 ASN H H 8.395 0.01 . 234 23 23 ASN HA H 4.277 0.01 . 235 23 23 ASN HB2 H 2.919397 0.01 . 236 23 23 ASN HB3 H 2.707147 0.01 . 237 23 23 ASN HD21 H 7.397426 0.01 . 238 23 23 ASN HD22 H 6.680271 0.01 . 239 23 23 ASN CA C 57.158 0.3 . 240 23 23 ASN CB C 38.950719 0.3 . 241 23 23 ASN N N 119.721 0.3 . 242 23 23 ASN ND2 N 111.241141 0.3 . 243 24 24 ASN H H 8.002 0.01 . 244 24 24 ASN HA H 4.495 0.01 . 245 24 24 ASN HB2 H 2.854747 0.01 . 246 24 24 ASN HB3 H 2.78104 0.01 . 247 24 24 ASN HD21 H 7.627712 0.01 . 248 24 24 ASN HD22 H 6.939966 0.01 . 249 24 24 ASN CA C 56.459 0.3 . 250 24 24 ASN CB C 37.953539 0.3 . 251 24 24 ASN N N 117.554 0.3 . 252 24 24 ASN ND2 N 111.791031 0.3 . 253 25 25 LEU H H 8.235 0.01 . 254 25 25 LEU HA H 4.154 0.01 . 255 25 25 LEU HB2 H 1.355452 0.01 . 256 25 25 LEU HB3 H 1.846978 0.01 . 257 25 25 LEU HG H 1.562116 0.01 . 258 25 25 LEU HD1 H 0.869512 0.01 . 259 25 25 LEU HD2 H 0.785729 0.01 . 260 25 25 LEU CA C 57.917 0.3 . 261 25 25 LEU CB C 42.933122 0.3 . 262 25 25 LEU CG C 27.644035 0.3 . 263 25 25 LEU CD1 C 25.833852 0.3 . 264 25 25 LEU CD2 C 23.967971 0.3 . 265 25 25 LEU N N 123.367 0.3 . 266 26 26 ALA H H 9.068 0.01 . 267 26 26 ALA HA H 3.869 0.01 . 268 26 26 ALA HB H 1.44482 0.01 . 269 26 26 ALA CA C 55.708 0.3 . 270 26 26 ALA CB C 16.950029 0.3 . 271 26 26 ALA N N 123.137 0.3 . 272 27 27 SER H H 8.004 0.01 . 273 27 27 SER HA H 4.182 0.01 . 274 27 27 SER HB2 H 4.033115 0.01 . 275 27 27 SER HB3 H 3.87452 0.01 . 276 27 27 SER CA C 62.075 0.3 . 277 27 27 SER CB C 62.928686 0.3 . 278 27 27 SER N N 113.809 0.3 . 279 28 28 ALA H H 7.97 0.01 . 280 28 28 ALA HA H 4.204 0.01 . 281 28 28 ALA HB H 1.517432 0.01 . 282 28 28 ALA CA C 55.26 0.3 . 283 28 28 ALA CB C 17.701951 0.3 . 284 28 28 ALA N N 124.782 0.3 . 285 29 29 LEU H H 8.960334 0.01 . 286 29 29 LEU HA H 3.824 0.01 . 287 29 29 LEU HB2 H 1.903601 0.01 . 288 29 29 LEU HB3 H 1.020321 0.01 . 289 29 29 LEU HG H 1.796708 0.01 . 290 29 29 LEU HD1 H 0.629335 0.01 . 291 29 29 LEU HD2 H 0.433842 0.01 . 292 29 29 LEU CA C 57.995 0.3 . 293 29 29 LEU CB C 42.52601 0.3 . 294 29 29 LEU CG C 26.892113 0.3 . 295 29 29 LEU CD1 C 25.360419 0.3 . 296 29 29 LEU CD2 C 23.383142 0.3 . 297 29 29 LEU N N 117.907 0.3 . 298 30 30 SER H H 7.951 0.01 . 299 30 30 SER HA H 4.076 0.01 . 300 30 30 SER HB2 H 4.019744 0.01 . 301 30 30 SER HB3 H 4.019744 0.01 . 302 30 30 SER CA C 61.998 0.3 . 303 30 30 SER CB C 63.012233 0.3 . 304 30 30 SER N N 112.859 0.3 . 305 31 31 THR H H 7.164 0.01 . 306 31 31 THR HA H 4.472 0.01 . 307 31 31 THR HB H 4.332533 0.01 . 308 31 31 THR HG2 H 1.199058 0.01 . 309 31 31 THR CA C 62.731 0.3 . 310 31 31 THR CB C 69.361799 0.3 . 311 31 31 THR CG2 C 22.018542 0.3 . 312 31 31 THR N N 109.8204 0.3 . 313 32 32 ALA H H 7.997 0.01 . 314 32 32 ALA HA H 4.427 0.01 . 315 32 32 ALA HB H 1.428064 0.01 . 316 32 32 ALA CA C 53.085 0.3 . 317 32 32 ALA CB C 20.626094 0.3 . 318 32 32 ALA N N 122.926 0.3 . 319 33 33 VAL H H 7.55 0.01 . 320 33 33 VAL HA H 4.461 0.01 . 321 33 33 VAL HB H 1.964273 0.01 . 322 33 33 VAL HG1 H 0.763387 0.01 . 323 33 33 VAL HG2 H 0.763387 0.01 . 324 33 33 VAL CA C 61.601 0.3 . 325 33 33 VAL CB C 32.629002 0.3 . 326 33 33 VAL CG1 C 21.990693 0.3 . 327 33 33 VAL N N 116.339 0.3 . 328 34 34 GLY H H 7.886 0.01 . 329 34 34 GLY HA2 H 4.433072 0.01 . 330 34 34 GLY HA3 H 4.047671 0.01 . 331 34 34 GLY CA C 45.269 0.3 . 332 34 34 GLY N N 113.113923 0.3 . 333 35 35 ARG H H 8.773 0.01 . 334 35 35 ARG HA H 4.383 0.01 . 335 35 35 ARG HB2 H 1.841392 0.01 . 336 35 35 ARG HB3 H 1.841392 0.01 . 337 35 35 ARG HG2 H 1.724096 0.01 . 338 35 35 ARG HG3 H 1.724096 0.01 . 339 35 35 ARG HD2 H 3.28587 0.01 . 340 35 35 ARG HD3 H 3.230562 0.01 . 341 35 35 ARG HE H 7.188813 0.01 . 342 35 35 ARG CA C 57.9 0.3 . 343 35 35 ARG CB C 29.871953 0.3 . 344 35 35 ARG CG C 26.836415 0.3 . 345 35 35 ARG CD C 43.152089 0.3 . 346 35 35 ARG N N 120.709 0.3 . 347 35 35 ARG NE N 84.704283 0.3 . 348 36 36 ASN H H 8.628 0.01 . 349 36 36 ASN HA H 4.824 0.01 . 350 36 36 ASN HB2 H 2.919397 0.01 . 351 36 36 ASN HB3 H 2.712733 0.01 . 352 36 36 ASN HD21 H 7.556613 0.01 . 353 36 36 ASN HD22 H 6.857929 0.01 . 354 36 36 ASN CA C 53.094 0.3 . 355 36 36 ASN CB C 38.616531 0.3 . 356 36 36 ASN N N 114.578 0.3 . 357 36 36 ASN ND2 N 112.831995 0.3 . 358 37 37 GLY H H 7.88 0.01 . 359 37 37 GLY HA2 H 4.433072 0.01 . 360 37 37 GLY HA3 H 3.746053 0.01 . 361 37 37 GLY CA C 44.717 0.3 . 362 37 37 GLY N N 108.462 0.3 . 363 38 38 VAL H H 8.565 0.01 . 364 38 38 VAL HA H 4.377 0.01 . 365 38 38 VAL HB H 1.925175 0.01 . 366 38 38 VAL HG1 H 0.802486 0.01 . 367 38 38 VAL HG2 H 0.551138 0.01 . 368 38 38 VAL CA C 61.066 0.3 . 369 38 38 VAL CB C 33.77081 0.3 . 370 38 38 VAL CG1 C 22.134572 0.3 . 371 38 38 VAL CG2 C 20.542547 0.3 . 372 38 38 VAL N N 121.761 0.3 . 373 39 39 ASP H H 9.007 0.01 . 374 39 39 ASP HA H 4.651 0.01 . 375 39 39 ASP HB2 H 2.690391 0.01 . 376 39 39 ASP HB3 H 2.964081 0.01 . 377 39 39 ASP CA C 53.845 0.3 . 378 39 39 ASP CB C 41.429278 0.3 . 379 39 39 ASP N N 127.584603 0.3 . 380 40 40 VAL H H 8.632 0.01 . 381 40 40 VAL HA H 3.495 0.01 . 382 40 40 VAL HB H 2.098326 0.01 . 383 40 40 VAL HG1 H 1.271669 0.01 . 384 40 40 VAL HG2 H 0.886269 0.01 . 385 40 40 VAL CA C 67.399 0.3 . 386 40 40 VAL CB C 32.350512 0.3 . 387 40 40 VAL CG1 C 23.967971 0.3 . 388 40 40 VAL CG2 C 21.461563 0.3 . 389 40 40 VAL N N 129.021103 0.3 . 390 41 41 ASN H H 8.673 0.01 . 391 41 41 ASN HA H 4.45 0.01 . 392 41 41 ASN HB2 H 2.848444 0.01 . 393 41 41 ASN HB3 H 2.975252 0.01 . 394 41 41 ASN HD21 H 7.864254 0.01 . 395 41 41 ASN HD22 H 6.99329 0.01 . 396 41 41 ASN CA C 57.011 0.3 . 397 41 41 ASN CB C 37.83676 0.3 . 398 41 41 ASN N N 122.301 0.3 . 399 41 41 ASN ND2 N 113.786212 0.3 . 400 42 42 ALA H H 8.42 0.01 . 401 42 42 ALA HA H 4.198 0.01 . 402 42 42 ALA HB H 1.433649 0.01 . 403 42 42 ALA CA C 54.871 0.3 . 404 42 42 ALA CB C 18.676665 0.3 . 405 42 42 ALA N N 124.313 0.3 . 406 43 43 PHE H H 8.611 0.01 . 407 43 43 PHE HA H 4.483 0.01 . 408 43 43 PHE HB2 H 3.042278 0.01 . 409 43 43 PHE HB3 H 3.042278 0.01 . 410 43 43 PHE HD1 H 6.978757 0.01 . 411 43 43 PHE HD2 H 6.978757 0.01 . 412 43 43 PHE HE1 H 6.995666 0.01 . 413 43 43 PHE HE2 H 6.995666 0.01 . 414 43 43 PHE HZ H 7.00241 0.01 . 415 43 43 PHE CA C 58.167 0.3 . 416 43 43 PHE CB C 39.173511 0.3 . 417 43 43 PHE CD1 C 130.962054 0.3 . 418 43 43 PHE CE1 C 130.352397 0.3 . 419 43 43 PHE CZ C 128.512022 0.3 . 420 43 43 PHE N N 119.198 0.3 . 421 44 44 THR H H 8.881 0.01 . 422 44 44 THR HA H 4.349 0.01 . 423 44 44 THR HB H 3.427679 0.01 . 424 44 44 THR HG2 H 1.137617 0.01 . 425 44 44 THR CA C 68.443 0.3 . 426 44 44 THR CB C 68.24784 0.3 . 427 44 44 THR CG2 C 21.8236 0.3 . 428 44 44 THR N N 116.7 0.3 . 429 45 45 SER H H 8.02 0.01 . 430 45 45 SER HA H 4.117 0.01 . 431 45 45 SER HB2 H 3.963888 0.01 . 432 45 45 SER HB3 H 3.963888 0.01 . 433 45 45 SER CA C 62.507 0.3 . 434 45 45 SER CB C 62.705894 0.3 . 435 45 45 SER N N 116.018 0.3 . 436 46 46 GLY H H 7.871 0.01 . 437 46 46 GLY HA2 H 3.986231 0.01 . 438 46 46 GLY HA3 H 3.360653 0.01 . 439 46 46 GLY CA C 47.106 0.3 . 440 46 46 GLY N N 108.46 0.3 . 441 47 47 LEU H H 8.221 0.01 . 442 47 47 LEU HA H 3.83 0.01 . 443 47 47 LEU HB2 H 0.830413 0.01 . 444 47 47 LEU HB3 H 1.790051 0.01 . 445 47 47 LEU HG H 1.266084 0.01 . 446 47 47 LEU HD1 H -0.018585 0.01 . 447 47 47 LEU HD2 H 0.461769 0.01 . 448 47 47 LEU CA C 58.34 0.3 . 449 47 47 LEU CB C 42.431841 0.3 . 450 47 47 LEU CG C 25.471815 0.3 . 451 47 47 LEU CD1 C 25.638909 0.3 . 452 47 47 LEU CD2 C 22.018542 0.3 . 453 47 47 LEU N N 123.148 0.3 . 454 48 48 ARG H H 8.646 0.01 . 455 48 48 ARG HA H 3.847 0.01 . 456 48 48 ARG HB2 H 1.86932 0.01 . 457 48 48 ARG HB3 H 1.86932 0.01 . 458 48 48 ARG HG2 H 1.807879 0.01 . 459 48 48 ARG HG3 H 1.673826 0.01 . 460 48 48 ARG HD2 H 3.187502 0.01 . 461 48 48 ARG HD3 H 3.187502 0.01 . 462 48 48 ARG HE H 7.243504 0.01 . 463 48 48 ARG CA C 60.238 0.3 . 464 48 48 ARG CB C 30.345386 0.3 . 465 48 48 ARG CG C 28.563051 0.3 . 466 48 48 ARG CD C 43.740743 0.3 . 467 48 48 ARG N N 118.694 0.3 . 468 48 48 ARG NE N 84.162114 0.3 . 469 49 49 ALA H H 8.078 0.01 . 470 49 49 ALA HA H 4.159 0.01 . 471 49 49 ALA HB H 1.49509 0.01 . 472 49 49 ALA CA C 55.208 0.3 . 473 49 49 ALA CB C 18.091837 0.3 . 474 49 49 ALA N N 122.114 0.3 . 475 50 50 THR H H 7.577 0.01 . 476 50 50 THR HA H 3.696 0.01 . 477 50 50 THR HB H 4.301277 0.01 . 478 50 50 THR HG2 H 1.266084 0.01 . 479 50 50 THR CA C 67.692 0.3 . 480 50 50 THR CB C 68.599326 0.3 . 481 50 50 THR CG2 C 23.689481 0.3 . 482 50 50 THR N N 115.708 0.3 . 483 51 51 LEU H H 8.014 0.01 . 484 51 51 LEU HA H 3.791 0.01 . 485 51 51 LEU HB2 H 1.316353 0.01 . 486 51 51 LEU HB3 H 1.958688 0.01 . 487 51 51 LEU HG H 1.511846 0.01 . 488 51 51 LEU HD1 H 0.886269 0.01 . 489 51 51 LEU HD2 H 0.718703 0.01 . 490 51 51 LEU CA C 58.253 0.3 . 491 51 51 LEU CB C 41.986257 0.3 . 492 51 51 LEU CG C 26.725019 0.3 . 493 51 51 LEU CD1 C 25.88955 0.3 . 494 51 51 LEU CD2 C 23.967971 0.3 . 495 51 51 LEU N N 121.108 0.3 . 496 52 52 SER H H 8.442 0.01 . 497 52 52 SER HA H 4.154 0.01 . 498 52 52 SER HB2 H 3.97506 0.01 . 499 52 52 SER HB3 H 3.97506 0.01 . 500 52 52 SER CA C 61.765 0.3 . 501 52 52 SER CB C 62.900837 0.3 . 502 52 52 SER N N 115.122 0.3 . 503 53 53 ASN H H 7.705 0.01 . 504 53 53 ASN HA H 4.64 0.01 . 505 53 53 ASN HB2 H 2.916832 0.01 . 506 53 53 ASN HB3 H 2.815403 0.01 . 507 53 53 ASN HD21 H 7.605836 0.01 . 508 53 53 ASN HD22 H 6.935864 0.01 . 509 53 53 ASN CA C 55.993 0.3 . 510 53 53 ASN CB C 39.507698 0.3 . 511 53 53 ASN N N 119.438 0.3 . 512 53 53 ASN ND2 N 112.159705 0.3 . 513 54 54 LEU H H 7.811 0.01 . 514 54 54 LEU HA H 4.193 0.01 . 515 54 54 LEU HB2 H 1.908418 0.01 . 516 54 54 LEU HB3 H 1.461577 0.01 . 517 54 54 LEU HG H 1.556531 0.01 . 518 54 54 LEU HD1 H 0.791315 0.01 . 519 54 54 LEU HD2 H 0.919782 0.01 . 520 54 54 LEU CA C 57.115 0.3 . 521 54 54 LEU CB C 42.98882 0.3 . 522 54 54 LEU CG C 27.922525 0.3 . 523 54 54 LEU CD1 C 27.25415 0.3 . 524 54 54 LEU CD2 C 23.689481 0.3 . 525 54 54 LEU N N 120.042 0.3 . 526 55 55 GLY H H 8.074 0.01 . 527 55 55 GLY HA2 H 3.975 0.01 . 528 55 55 GLY CA C 47.676 0.3 . 529 55 55 GLY N N 109.45 0.3 . 530 56 56 ASP H H 8.144 0.01 . 531 56 56 ASP HA H 4.757 0.01 . 532 56 56 ASP HB2 H 2.735075 0.01 . 533 56 56 ASP HB3 H 2.735075 0.01 . 534 56 56 ASP CA C 54.811 0.3 . 535 56 56 ASP CB C 40.538111 0.3 . 536 56 56 ASP N N 121.016 0.3 . 537 57 57 SER H H 7.742 0.01 . 538 57 57 SER HA H 4.305 0.01 . 539 57 57 SER HB2 H 3.980645 0.01 . 540 57 57 SER HB3 H 3.980645 0.01 . 541 57 57 SER CA C 60.031 0.3 . 542 57 57 SER CB C 65.212302 0.3 . 543 57 57 SER N N 113.978 0.3 . 544 58 58 GLY H H 8.306 0.01 . 545 58 58 GLY HA2 H 4.24875 0.01 . 546 58 58 GLY HA3 H 3.695784 0.01 . 547 58 58 GLY CA C 45.690171 0.3 . 548 58 58 GLY N N 110.315 0.3 . 549 59 59 MET H H 7.686 0.01 . 550 59 59 MET HA H 4.416 0.01 . 551 59 59 MET HB2 H 1.740853 0.01 . 552 59 59 MET HB3 H 1.865509 0.01 . 553 59 59 MET HG2 H 2.530576 0.01 . 554 59 59 MET HG3 H 2.445903 0.01 . 555 59 59 MET HE H 1.852563 0.01 . 556 59 59 MET CA C 56.597 0.3 . 557 59 59 MET CB C 34.327789 0.3 . 558 59 59 MET CG C 33.755479 0.3 . 559 59 59 MET CE C 17.813347 0.3 . 560 59 59 MET N N 120.024 0.3 . 561 60 60 SER H H 9.088 0.01 . 562 60 60 SER HA H 4.601 0.01 . 563 60 60 SER HB2 H 4.215237 0.01 . 564 60 60 SER HB3 H 3.947132 0.01 . 565 60 60 SER CA C 57.598 0.3 . 566 60 60 SER CB C 62.510952 0.3 . 567 60 60 SER N N 122.795 0.3 . 568 61 61 PRO HA H 4.215 0.01 . 569 61 61 PRO HB2 H 2.30499 0.01 . 570 61 61 PRO HB3 H 1.813464 0.01 . 571 61 61 PRO HG2 H 2.036885 0.01 . 572 61 61 PRO HG3 H 2.036885 0.01 . 573 61 61 PRO HD2 H 3.790737 0.01 . 574 61 61 PRO HD3 H 3.790737 0.01 . 575 61 61 PRO CA C 66.622 0.3 . 576 61 61 PRO CB C 31.960626 0.3 . 577 61 61 PRO CG C 27.978223 0.3 . 578 61 61 PRO CD C 50.118158 0.3 . 579 62 62 ASN H H 8.389 0.01 . 580 62 62 ASN HA H 4.377 0.01 . 581 62 62 ASN HB2 H 2.663318 0.01 . 582 62 62 ASN HB3 H 2.542493 0.01 . 583 62 62 ASN HD21 H 7.600367 0.01 . 584 62 62 ASN HD22 H 7.063022 0.01 . 585 62 62 ASN CA C 56.416 0.3 . 586 62 62 ASN CB C 38.003854 0.3 . 587 62 62 ASN N N 113.17 0.3 . 588 62 62 ASN ND2 N 112.983802 0.3 . 589 63 63 GLU H H 7.428 0.01 . 590 63 63 GLU HA H 3.752 0.01 . 591 63 63 GLU HB2 H 2.19328 0.01 . 592 63 63 GLU HB3 H 2.19328 0.01 . 593 63 63 GLU HG2 H 2.210036 0.01 . 594 63 63 GLU HG3 H 1.964273 0.01 . 595 63 63 GLU CA C 59.668 0.3 . 596 63 63 GLU CB C 37.83676 0.3 . 597 63 63 GLU CG C 30.122594 0.3 . 598 63 63 GLU N N 120.222 0.3 . 599 64 64 ALA H H 8.64 0.01 . 600 64 64 ALA HA H 4.076 0.01 . 601 64 64 ALA HB H 1.215814 0.01 . 602 64 64 ALA CA C 54.82 0.3 . 603 64 64 ALA CB C 18.342478 0.3 . 604 64 64 ALA N N 120.568 0.3 . 605 65 65 LYS H H 7.472 0.01 . 606 65 65 LYS HA H 3.623 0.01 . 607 65 65 LYS HB2 H 1.539774 0.01 . 608 65 65 LYS HB3 H 1.210229 0.01 . 609 65 65 LYS HG2 H 1.020321 0.01 . 610 65 65 LYS HG3 H 1.752024 0.01 . 611 65 65 LYS HD2 H 1.335814 0.01 . 612 65 65 LYS HD3 H 1.444458 0.01 . 613 65 65 LYS HE2 H 2.74066 0.01 . 614 65 65 LYS HE3 H 2.74066 0.01 . 615 65 65 LYS CA C 60.876 0.3 . 616 65 65 LYS CB C 32.851794 0.3 . 617 65 65 LYS CG C 27.031358 0.3 . 618 65 65 LYS CD C 29.766395 0.3 . 619 65 65 LYS CE C 42.960971 0.3 . 620 65 65 LYS N N 115.104 0.3 . 621 66 66 VAL H H 7.045 0.01 . 622 66 66 VAL HA H 3.551 0.01 . 623 66 66 VAL HB H 2.187694 0.01 . 624 66 66 VAL HG1 H 1.070591 0.01 . 625 66 66 VAL HG2 H 0.601407 0.01 . 626 66 66 VAL CA C 67.304 0.3 . 627 66 66 VAL CB C 31.542892 0.3 . 628 66 66 VAL CG1 C 23.689481 0.3 . 629 66 66 VAL CG2 C 21.740053 0.3 . 630 66 66 VAL N N 116.911 0.3 . 631 67 67 GLU H H 8.439 0.01 . 632 67 67 GLU HA H 4.042 0.01 . 633 67 67 GLU HB2 H 2.277062 0.01 . 634 67 67 GLU HB3 H 2.165278 0.01 . 635 67 67 GLU HG2 H 2.087155 0.01 . 636 67 67 GLU HG3 H 2.087155 0.01 . 637 67 67 GLU CA C 58.409 0.3 . 638 67 67 GLU CB C 32.93534 0.3 . 639 67 67 GLU CG C 26.641472 0.3 . 640 67 67 GLU N N 120.755 0.3 . 641 68 68 VAL H H 8.473 0.01 . 642 68 68 VAL HA H 3.355 0.01 . 643 68 68 VAL HB H 2.232378 0.01 . 644 68 68 VAL HG1 H 0.942124 0.01 . 645 68 68 VAL HG2 H 0.907833 0.01 . 646 68 68 VAL CA C 67.433 0.3 . 647 68 68 VAL CB C 30.651725 0.3 . 648 68 68 VAL CG1 C 23.953879 0.3 . 649 68 68 VAL CG2 C 23.936462 0.3 . 650 68 68 VAL N N 119.28 0.3 . 651 69 69 LEU H H 7.292 0.01 . 652 69 69 LEU HA H 3.958 0.01 . 653 69 69 LEU HB2 H 1.349866 0.01 . 654 69 69 LEU HB3 H 2.260306 0.01 . 655 69 69 LEU HG H 2.064813 0.01 . 656 69 69 LEU HD1 H 0.89744 0.01 . 657 69 69 LEU HD2 H 0.73546 0.01 . 658 69 69 LEU CA C 58.357 0.3 . 659 69 69 LEU CB C 42.097653 0.3 . 660 69 69 LEU CG C 26.140191 0.3 . 661 69 69 LEU CD1 C 26.585774 0.3 . 662 69 69 LEU CD2 C 23.076803 0.3 . 663 69 69 LEU N N 117.578 0.3 . 664 70 70 LEU H H 8.237 0.01 . 665 70 70 LEU HA H 3.981 0.01 . 666 70 70 LEU HB2 H 1.338695 0.01 . 667 70 70 LEU HB3 H 2.087155 0.01 . 668 70 70 LEU HG H 1.746438 0.01 . 669 70 70 LEU HD1 H 0.7969 0.01 . 670 70 70 LEU HD2 H 0.7969 0.01 . 671 70 70 LEU CA C 58.374 0.3 . 672 70 70 LEU CB C 42.1812 0.3 . 673 70 70 LEU CG C 26.725019 0.3 . 674 70 70 LEU CD1 C 26.112342 0.3 . 675 70 70 LEU CD2 C 24.80344 0.3 . 676 70 70 LEU N N 118.482 0.3 . 677 71 71 GLU H H 8.915 0.01 . 678 71 71 GLU HA H 3.724 0.01 . 679 71 71 GLU HB2 H 2.718318 0.01 . 680 71 71 GLU HB3 H 1.897247 0.01 . 681 71 71 GLU HG2 H 1.934425 0.01 . 682 71 71 GLU HG3 H 1.836794 0.01 . 683 71 71 GLU CA C 61.083 0.3 . 684 71 71 GLU CB C 37.30763 0.3 . 685 71 71 GLU CG C 27.959246 0.3 . 686 71 71 GLU N N 123.582 0.3 . 687 72 72 ALA H H 8.994 0.01 . 688 72 72 ALA HA H 4.064 0.01 . 689 72 72 ALA HB H 1.467162 0.01 . 690 72 72 ALA CA C 55.7 0.3 . 691 72 72 ALA CB C 17.841196 0.3 . 692 72 72 ALA N N 123.321 0.3 . 693 73 73 LEU H H 8.544 0.01 . 694 73 73 LEU HA H 3.958 0.01 . 695 73 73 LEU HB2 H 2.19328 0.01 . 696 73 73 LEU HB3 H 1.539774 0.01 . 697 73 73 LEU HG H 1.578873 0.01 . 698 73 73 LEU HD1 H 0.992393 0.01 . 699 73 73 LEU HD2 H 0.841584 0.01 . 700 73 73 LEU CA C 58.236 0.3 . 701 73 73 LEU CB C 42.348294 0.3 . 702 73 73 LEU CG C 27.226301 0.3 . 703 73 73 LEU CD1 C 26.056644 0.3 . 704 73 73 LEU CD2 C 22.881861 0.3 . 705 73 73 LEU N N 118.574 0.3 . 706 74 74 THR H H 8.137 0.01 . 707 74 74 THR HA H 3.578 0.01 . 708 74 74 THR HB H 4.181724 0.01 . 709 74 74 THR HG2 H 1.098518 0.01 . 710 74 74 THR CA C 68.727 0.3 . 711 74 74 THR CB C 67.690861 0.3 . 712 74 74 THR CG2 C 22.408428 0.3 . 713 74 74 THR N N 115.785 0.3 . 714 75 75 ALA H H 8.585 0.01 . 715 75 75 ALA HA H 3.696 0.01 . 716 75 75 ALA HB H 1.428064 0.01 . 717 75 75 ALA CA C 55.562 0.3 . 718 75 75 ALA CB C 19.37289 0.3 . 719 75 75 ALA N N 123.543 0.3 . 720 76 76 ALA H H 8.199 0.01 . 721 76 76 ALA HA H 3.774 0.01 . 722 76 76 ALA HB H 1.249327 0.01 . 723 76 76 ALA CA C 55.441 0.3 . 724 76 76 ALA CB C 18.147535 0.3 . 725 76 76 ALA N N 118.729 0.3 . 726 77 77 LEU H H 8.26487 0.01 . 727 77 77 LEU HA H 3.875 0.01 . 728 77 77 LEU HB2 H 1.712925 0.01 . 729 77 77 LEU HB3 H 1.070591 0.01 . 730 77 77 LEU HG H 1.746438 0.01 . 731 77 77 LEU HD1 H 0.417085 0.01 . 732 77 77 LEU HD2 H 0.456184 0.01 . 733 77 77 LEU CA C 58.202 0.3 . 734 77 77 LEU CB C 40.621657 0.3 . 735 77 77 LEU CG C 27.449092 0.3 . 736 77 77 LEU CD1 C 25.861701 0.3 . 737 77 77 LEU CD2 C 23.689481 0.3 . 738 77 77 LEU N N 117.321152 0.3 . 739 78 78 GLN H H 8.776 0.01 . 740 78 78 GLN HA H 3.813 0.01 . 741 78 78 GLN HB2 H 1.953647 0.01 . 742 78 78 GLN HB3 H 2.060747 0.01 . 743 78 78 GLN HG2 H 2.215622 0.01 . 744 78 78 GLN HG3 H 2.098326 0.01 . 745 78 78 GLN HE21 H 7.065757 0.01 . 746 78 78 GLN HE22 H 6.872969 0.01 . 747 78 78 GLN CA C 58.633 0.3 . 748 78 78 GLN CB C 32.439497 0.3 . 749 78 78 GLN CG C 27.50479 0.3 . 750 78 78 GLN N N 121.687 0.3 . 751 78 78 GLN NE2 N 112.52838 0.3 . 752 79 79 LEU H H 7.99 0.01 . 753 79 79 LEU HA H 4.008 0.01 . 754 79 79 LEU HB2 H 1.874905 0.01 . 755 79 79 LEU HB3 H 1.344281 0.01 . 756 79 79 LEU HG H 1.70734 0.01 . 757 79 79 LEU HD1 H 0.886269 0.01 . 758 79 79 LEU HD2 H 0.780144 0.01 . 759 79 79 LEU CA C 57.736 0.3 . 760 79 79 LEU CB C 42.543237 0.3 . 761 79 79 LEU CG C 26.947811 0.3 . 762 79 79 LEU CD1 C 25.806003 0.3 . 763 79 79 LEU CD2 C 23.967971 0.3 . 764 79 79 LEU N N 120.042 0.3 . 765 80 80 LEU H H 8.454 0.01 . 766 80 80 LEU HA H 3.824 0.01 . 767 80 80 LEU HB2 H 1.835806 0.01 . 768 80 80 LEU HB3 H 1.411307 0.01 . 769 80 80 LEU HG H 1.640313 0.01 . 770 80 80 LEU HD1 H 0.791315 0.01 . 771 80 80 LEU HD2 H 0.668433 0.01 . 772 80 80 LEU CA C 58.089 0.3 . 773 80 80 LEU CB C 42.403992 0.3 . 774 80 80 LEU CG C 26.947811 0.3 . 775 80 80 LEU CD1 C 25.026232 0.3 . 776 80 80 LEU CD2 C 24.24646 0.3 . 777 80 80 LEU N N 122.157 0.3 . 778 81 81 SER H H 8.006 0.01 . 779 81 81 SER HA H 3.897 0.01 . 780 81 81 SER HB2 H 3.852178 0.01 . 781 81 81 SER HB3 H 4.017644 0.01 . 782 81 81 SER CA C 61.756 0.3 . 783 81 81 SER CB C 63.485666 0.3 . 784 81 81 SER N N 114.179 0.3 . 785 82 82 SER H H 7.16 0.01 . 786 82 82 SER HA H 4.718 0.01 . 787 82 82 SER HB2 H 3.97506 0.01 . 788 82 82 SER HB3 H 3.97506 0.01 . 789 82 82 SER CA C 57.718 0.3 . 790 82 82 SER CB C 64.376833 0.3 . 791 82 82 SER N N 113.392 0.3 . 792 83 83 SER H H 7.369 0.01 . 793 83 83 SER HA H 4.885 0.01 . 794 83 83 SER HB2 H 3.695784 0.01 . 795 83 83 SER HB3 H 3.695784 0.01 . 796 83 83 SER CA C 59.263 0.3 . 797 83 83 SER CB C 65.351547 0.3 . 798 83 83 SER N N 117.607 0.3 . 799 84 84 THR H H 8.488 0.01 . 800 84 84 THR HA H 4.545 0.01 . 801 84 84 THR HB H 3.997402 0.01 . 802 84 84 THR HG2 H 1.210229 0.01 . 803 84 84 THR CA C 62.006 0.3 . 804 84 84 THR CB C 69.723836 0.3 . 805 84 84 THR CG2 C 21.712204 0.3 . 806 84 84 THR N N 117.656 0.3 . 807 85 85 LEU H H 8.878 0.01 . 808 85 85 LEU HA H 4.288 0.01 . 809 85 85 LEU HB2 H 1.635392 0.01 . 810 85 85 LEU HB3 H 1.554047 0.01 . 811 85 85 LEU HG H 1.785537 0.01 . 812 85 85 LEU HD1 H 0.880683 0.01 . 813 85 85 LEU HD2 H 0.780144 0.01 . 814 85 85 LEU CA C 56.295 0.3 . 815 85 85 LEU CB C 42.389935 0.3 . 816 85 85 LEU CG C 27.365546 0.3 . 817 85 85 LEU CD1 C 25.88955 0.3 . 818 85 85 LEU CD2 C 24.859138 0.3 . 819 85 85 LEU N N 130.429403 0.3 . 820 86 86 GLY H H 7.901 0.01 . 821 86 86 GLY HA2 H 3.695784 0.01 . 822 86 86 GLY HA3 H 4.405144 0.01 . 823 86 86 GLY CA C 43.802 0.3 . 824 86 86 GLY N N 112.15 0.3 . 825 87 87 ALA H H 8.113 0.01 . 826 87 87 ALA HA H 4.284 0.01 . 827 87 87 ALA HB H 1.299597 0.01 . 828 87 87 ALA CA C 51.955 0.3 . 829 87 87 ALA CB C 19.345041 0.3 . 830 87 87 ALA N N 122.559 0.3 . 831 88 88 VAL H H 8.447 0.01 . 832 88 88 VAL HA H 3.807 0.01 . 833 88 88 VAL HB H 1.964273 0.01 . 834 88 88 VAL HG1 H 0.886269 0.01 . 835 88 88 VAL HG2 H 0.729874 0.01 . 836 88 88 VAL CA C 62.964 0.3 . 837 88 88 VAL CB C 32.629002 0.3 . 838 88 88 VAL CG1 C 22.320248 0.3 . 839 88 88 VAL CG2 C 21.183073 0.3 . 840 88 88 VAL N N 122.375 0.3 . 841 89 89 ASP H H 8.57 0.01 . 842 89 89 ASP HA H 4.858 0.01 . 843 89 89 ASP HB2 H 2.830029 0.01 . 844 89 89 ASP HB3 H 2.595437 0.01 . 845 89 89 ASP CA C 52.602 0.3 . 846 89 89 ASP CB C 40.8166 0.3 . 847 89 89 ASP N N 127.408103 0.3 . 848 90 90 THR H H 8.539 0.01 . 849 90 90 THR HA H 3.953 0.01 . 850 90 90 THR HB H 4.293434 0.01 . 851 90 90 THR HG2 H 1.199058 0.01 . 852 90 90 THR CA C 63.879 0.3 . 853 90 90 THR CB C 68.832669 0.3 . 854 90 90 THR CG2 C 22.046391 0.3 . 855 90 90 THR N N 116.481 0.3 . 856 91 91 THR H H 8.335 0.01 . 857 91 91 THR HA H 4.182 0.01 . 858 91 91 THR HB H 4.276677 0.01 . 859 91 91 THR HG2 H 1.271669 0.01 . 860 91 91 THR CA C 64.75 0.3 . 861 91 91 THR CB C 69.055461 0.3 . 862 91 91 THR CG2 C 21.990693 0.3 . 863 91 91 THR N N 114.681 0.3 . 864 92 92 SER H H 7.642 0.01 . 865 92 92 SER HA H 4.668 0.01 . 866 92 92 SER HB2 H 4.241809 0.01 . 867 92 92 SER HB3 H 3.868935 0.01 . 868 92 92 SER CA C 58.46 0.3 . 869 92 92 SER CB C 64.432531 0.3 . 870 92 92 SER N N 114.236 0.3 . 871 93 93 ILE H H 7.276 0.01 . 872 93 93 ILE HA H 3.813 0.01 . 873 93 93 ILE HB H 1.690583 0.01 . 874 93 93 ILE HG12 H 1.690583 0.01 . 875 93 93 ILE HG13 H 0.7969 0.01 . 876 93 93 ILE HG2 H 0.863927 0.01 . 877 93 93 ILE HD1 H 0.852755 0.01 . 878 93 93 ILE CA C 65.13 0.3 . 879 93 93 ILE CB C 38.198797 0.3 . 880 93 93 ILE CG1 C 30.011198 0.3 . 881 93 93 ILE CG2 C 18.147535 0.3 . 882 93 93 ILE CD1 C 13.858793 0.3 . 883 93 93 ILE N N 122.128 0.3 . 884 94 94 GLY H H 8.756 0.01 . 885 94 94 GLY HA2 H 3.908557 0.01 . 886 94 94 GLY HA3 H 3.797687 0.01 . 887 94 94 GLY CA C 46.999073 0.3 . 888 94 94 GLY N N 108.426 0.3 . 889 95 95 LEU H H 7.568 0.01 . 890 95 95 LEU HA H 4.282 0.01 . 891 95 95 LEU HB2 H 1.964273 0.01 . 892 95 95 LEU HB3 H 1.757609 0.01 . 893 95 95 LEU HG H 1.735267 0.01 . 894 95 95 LEU HD1 H 0.964466 0.01 . 895 95 95 LEU HD2 H 0.908611 0.01 . 896 95 95 LEU CA C 58.029 0.3 . 897 95 95 LEU CB C 41.262184 0.3 . 898 95 95 LEU CG C 27.170603 0.3 . 899 95 95 LEU CD1 C 24.831289 0.3 . 900 95 95 LEU CD2 C 23.774132 0.3 . 901 95 95 LEU N N 123.674 0.3 . 902 96 96 THR H H 8.43 0.01 . 903 96 96 THR HA H 3.837 0.01 . 904 96 96 THR HB H 4.181724 0.01 . 905 96 96 THR HG2 H 1.12086 0.01 . 906 96 96 THR CA C 66.683 0.3 . 907 96 96 THR CB C 67.969351 0.3 . 908 96 96 THR CG2 C 23.466689 0.3 . 909 96 96 THR N N 119.717 0.3 . 910 97 97 SER H H 9 0.01 . 911 97 97 SER HA H 4.094 0.01 . 912 97 97 SER HB2 H 4.008573 0.01 . 913 97 97 SER HB3 H 4.008573 0.01 . 914 97 97 SER CA C 62.507 0.3 . 915 97 97 SER CB C 62.845139 0.3 . 916 97 97 SER N N 117.285 0.3 . 917 98 98 ASN H H 7.939 0.01 . 918 98 98 ASN HA H 4.388 0.01 . 919 98 98 ASN HB2 H 3.01956 0.01 . 920 98 98 ASN HB3 H 2.898532 0.01 . 921 98 98 ASN HD21 H 7.723423 0.01 . 922 98 98 ASN HD22 H 6.898947 0.01 . 923 98 98 ASN CA C 56.882 0.3 . 924 98 98 ASN CB C 38.834233 0.3 . 925 98 98 ASN N N 121.846 0.3 . 926 98 98 ASN ND2 N 111.986211 0.3 . 927 99 99 SER H H 8.369604 0.01 . 928 99 99 SER HA H 4.204 0.01 . 929 99 99 SER HB2 H 3.796323 0.01 . 930 99 99 SER HB3 H 3.796323 0.01 . 931 99 99 SER CA C 62.886 0.3 . 932 99 99 SER CB C 62.984384 0.3 . 933 99 99 SER N N 117.585 0.3 . 934 100 100 VAL H H 8.565 0.01 . 935 100 100 VAL HA H 3.551 0.01 . 936 100 100 VAL HB H 2.159766 0.01 . 937 100 100 VAL HG1 H 1.079187 0.01 . 938 100 100 VAL HG2 H 0.863799 0.01 . 939 100 100 VAL CA C 67.951 0.3 . 940 100 100 VAL CB C 31.654288 0.3 . 941 100 100 VAL CG1 C 24.536579 0.3 . 942 100 100 VAL CG2 C 21.38712 0.3 . 943 100 100 VAL N N 121.524 0.3 . 944 101 101 SER H H 8.272 0.01 . 945 101 101 SER HA H 3.875 0.01 . 946 101 101 SER HB2 H 4.030915 0.01 . 947 101 101 SER HB3 H 4.030915 0.01 . 948 101 101 SER CA C 62.326 0.3 . 949 101 101 SER CB C 63.262874 0.3 . 950 101 101 SER N N 113.005489 0.3 . 951 102 102 LYS H H 7.953 0.01 . 952 102 102 LYS HA H 4.02 0.01 . 953 102 102 LYS HB2 H 1.919316 0.01 . 954 102 102 LYS HB3 H 1.820904 0.01 . 955 102 102 LYS HG2 H 1.366623 0.01 . 956 102 102 LYS HG3 H 1.573287 0.01 . 957 102 102 LYS HD2 H 1.684998 0.01 . 958 102 102 LYS HD3 H 1.684998 0.01 . 959 102 102 LYS HE2 H 2.964081 0.01 . 960 102 102 LYS HE3 H 2.964081 0.01 . 961 102 102 LYS CA C 59.599 0.3 . 962 102 102 LYS CB C 33.143407 0.3 . 963 102 102 LYS CG C 25.360419 0.3 . 964 102 102 LYS CD C 29.509917 0.3 . 965 102 102 LYS CE C 42.320445 0.3 . 966 102 102 LYS N N 119.357 0.3 . 967 103 103 ALA H H 8.049 0.01 . 968 103 103 ALA HA H 4.243164 0.01 . 969 103 103 ALA HB H 1.232571 0.01 . 970 103 103 ALA CA C 54.587 0.3 . 971 103 103 ALA CB C 20.626094 0.3 . 972 103 103 ALA N N 120.882 0.3 . 973 104 104 VAL H H 8.572 0.01 . 974 104 104 VAL HA H 3.249 0.01 . 975 104 104 VAL HB H 2.09274 0.01 . 976 104 104 VAL HG1 H 0.830413 0.01 . 977 104 104 VAL HG2 H 0.911859 0.01 . 978 104 104 VAL CA C 67.114 0.3 . 979 104 104 VAL CB C 31.013761 0.3 . 980 104 104 VAL CG1 C 23.281014 0.3 . 981 104 104 VAL CG2 C 22.756479 0.3 . 982 104 104 VAL N N 116.191 0.3 . 983 105 105 ALA H H 8.347 0.01 . 984 105 105 ALA HA H 3.891 0.01 . 985 105 105 ALA HB H 1.467162 0.01 . 986 105 105 ALA CA C 55.303 0.3 . 987 105 105 ALA CB C 18.481723 0.3 . 988 105 105 ALA N N 121.884 0.3 . 989 106 106 GLN H H 7.838 0.01 . 990 106 106 GLN HA H 4.031 0.01 . 991 106 106 GLN HB2 H 2.656877 0.01 . 992 106 106 GLN HB3 H 2.316161 0.01 . 993 106 106 GLN HG2 H 1.98103 0.01 . 994 106 106 GLN HG3 H 2.115082 0.01 . 995 106 106 GLN HE21 H 7.012432 0.01 . 996 106 106 GLN HE22 H 6.879805 0.01 . 997 106 106 GLN CA C 58.348 0.3 . 998 106 106 GLN CB C 35.246805 0.3 . 999 106 106 GLN CG C 29.621313 0.3 . 1000 106 106 GLN N N 113.657 0.3 . 1001 106 106 GLN NE2 N 110.099464 0.3 . 1002 107 107 ALA H H 8.145 0.01 . 1003 107 107 ALA HA H 4.254 0.01 . 1004 107 107 ALA HB H 1.338695 0.01 . 1005 107 107 ALA CA C 54.155 0.3 . 1006 107 107 ALA CB C 22.157787 0.3 . 1007 107 107 ALA N N 117.818 0.3 . 1008 108 108 LEU H H 8.341 0.01 . 1009 108 108 LEU HA H 4.422 0.01 . 1010 108 108 LEU HB2 H 1.310768 0.01 . 1011 108 108 LEU HB3 H 1.774366 0.01 . 1012 108 108 LEU HG H 1.562116 0.01 . 1013 108 108 LEU HD1 H 0.791315 0.01 . 1014 108 108 LEU HD2 H 0.696361 0.01 . 1015 108 108 LEU CA C 54.405 0.3 . 1016 108 108 LEU CB C 42.654633 0.3 . 1017 108 108 LEU CG C 27.421244 0.3 . 1018 108 108 LEU CD1 C 25.778154 0.3 . 1019 108 108 LEU CD2 C 23.967971 0.3 . 1020 108 108 LEU N N 113.428 0.3 . 1021 109 109 ALA H H 7.152 0.01 . 1022 109 109 ALA HA H 4.081 0.01 . 1023 109 109 ALA HB H 1.400136 0.01 . 1024 109 109 ALA CA C 54.906 0.3 . 1025 109 109 ALA CB C 19.957718 0.3 . 1026 109 109 ALA N N 126.317503 0.3 . stop_ save_