data_25461 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the CUE domain of yeast Cue1 ; _BMRB_accession_number 25461 _BMRB_flat_file_name bmr25461.str _Entry_type original _Submission_date 2015-02-02 _Accession_date 2015-02-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the CUE domain of yeast coupling of ubiquitin conjugation to ER degradation protein 1 (Cue1)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kniss Andreas . . 2 Rogov Vladimir V. . 3 Loehr Frank . . 4 Guentert Peter . . 5 Doetsch Volker . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 426 "13C chemical shifts" 305 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-21 original BMRB . stop_ _Original_release_date 2016-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamic binding of a ubiquitin binding domain to polyubiquitin stimulates chain elongation by an E2 enzyme ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'von Delbrueck' Maximilian . . 2 Kniss Andreas . . 3 Rogov Vladimir V. . 4 Pluska Lukas . . 5 Bagola Katrin . . 6 Loehr Frank . . 7 Guentert Peter . . 8 Sommer Thomas . . 9 Doetsch Volker . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CUE domain of yeast Cue1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 Coupling_of_ubiquitin_conjugation_to_ER_degradation_protein_1_(Cue1) _Molecular_mass 8266.121 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GAMGPQGSTQNALRRTGRVN GGHPVTTQMVETVQNLAPNL HPEQIRYSLENTGSVEETVE RYLRGDEFSFPPGFE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 41 GLY 2 42 ALA 3 43 MET 4 44 GLY 5 45 PRO 6 46 GLN 7 47 GLY 8 48 SER 9 49 THR 10 50 GLN 11 51 ASN 12 52 ALA 13 53 LEU 14 54 ARG 15 55 ARG 16 56 THR 17 57 GLY 18 58 ARG 19 59 VAL 20 60 ASN 21 61 GLY 22 62 GLY 23 63 HIS 24 64 PRO 25 65 VAL 26 66 THR 27 67 THR 28 68 GLN 29 69 MET 30 70 VAL 31 71 GLU 32 72 THR 33 73 VAL 34 74 GLN 35 75 ASN 36 76 LEU 37 77 ALA 38 78 PRO 39 79 ASN 40 80 LEU 41 81 HIS 42 82 PRO 43 83 GLU 44 84 GLN 45 85 ILE 46 86 ARG 47 87 TYR 48 88 SER 49 89 LEU 50 90 GLU 51 91 ASN 52 92 THR 53 93 GLY 54 94 SER 55 95 VAL 56 96 GLU 57 97 GLU 58 98 THR 59 99 VAL 60 100 GLU 61 101 ARG 62 102 TYR 63 103 LEU 64 104 ARG 65 105 GLY 66 106 ASP 67 107 GLU 68 108 PHE 69 109 SER 70 110 PHE 71 111 PRO 72 112 PRO 73 113 GLY 74 114 PHE 75 115 GLU 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 _Gene_mnemonic $entity "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae CUE1 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 'T7 Express (NEB)' pET39(b)+ 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 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'protease inhibitor cocktail' 4.6 mM 'natural abundance' $entity 1.2 mM '[U-98% 13C; U-98% 15N]' DSS 100 uM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.96 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_OPALp _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle constraints' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_long_range_1H-15N_TROSY_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D long range 1H-15N TROSY HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_ct_TROSY_H(C)N_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C ct TROSY H(C)N' _Sample_label $sample_1 save_ save_2D_(H)CB(CG)CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB(CG)CCH-TOCSY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH TOCSY' _Sample_label $sample_1 save_ save_3D_(H)C(C)(CO)NH_TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(C)(CO)NH TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_BEST_TROSY_H(N)N_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N BEST TROSY H(N)N' _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' 100 . mM pH 7.0 . 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 0.00 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '2D 1H-13C HSQC' '2D (H)CB(CG)CCH-TOCSY' '2D (HB)CB(CGCD)HD' '3D H(CC)(CO)NH TOCSY' '3D (H)C(C)(CO)NH TOCSY' 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 _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 42 2 ALA HA H 4.357 0.002 1 2 42 2 ALA HB H 1.402 0.000 1 3 42 2 ALA C C 177.825 0.002 1 4 42 2 ALA CA C 52.674 0.001 1 5 42 2 ALA CB C 19.452 0.001 1 6 43 3 MET H H 8.507 0.003 1 7 43 3 MET HA H 4.549 0.004 1 8 43 3 MET HB2 H 2.109 0.000 2 9 43 3 MET HB3 H 2.029 0.008 2 10 43 3 MET HG2 H 2.638 0.003 2 11 43 3 MET HG3 H 2.578 0.010 2 12 43 3 MET HE H 2.097 0.000 1 13 43 3 MET C C 176.478 0.006 1 14 43 3 MET CA C 55.344 0.008 1 15 43 3 MET CB C 33.129 0.037 1 16 43 3 MET CG C 32.019 0.016 1 17 43 3 MET CE C 16.948 0.000 1 18 43 3 MET N N 119.667 0.012 1 19 44 4 GLY H H 8.251 0.002 1 20 44 4 GLY HA2 H 4.083 0.000 2 21 44 4 GLY HA3 H 4.151 0.000 2 22 44 4 GLY C C 172.009 0.000 1 23 44 4 GLY CA C 44.642 0.005 1 24 44 4 GLY N N 110.244 0.011 1 25 45 5 PRO HA H 4.433 0.004 1 26 45 5 PRO HB2 H 2.295 0.000 2 27 45 5 PRO HB3 H 2.295 0.000 2 28 45 5 PRO HG2 H 2.022 0.000 2 29 45 5 PRO HG3 H 2.022 0.000 2 30 45 5 PRO HD2 H 3.639 0.003 2 31 45 5 PRO HD3 H 3.639 0.003 2 32 45 5 PRO C C 177.510 0.002 1 33 45 5 PRO CA C 63.405 0.018 1 34 45 5 PRO CB C 32.106 0.010 1 35 45 5 PRO CG C 27.289 0.000 1 36 45 5 PRO CD C 49.862 0.036 1 37 46 6 GLN H H 8.628 0.001 1 38 46 6 GLN HA H 4.346 0.004 1 39 46 6 GLN HB2 H 2.134 0.000 2 40 46 6 GLN HB3 H 2.134 0.000 2 41 46 6 GLN HG2 H 2.409 0.002 2 42 46 6 GLN HG3 H 2.409 0.002 2 43 46 6 GLN C C 176.687 0.006 1 44 46 6 GLN CA C 56.056 0.027 1 45 46 6 GLN CB C 29.423 0.043 1 46 46 6 GLN CG C 33.974 0.041 1 47 46 6 GLN N N 120.607 0.012 1 48 47 7 GLY H H 8.411 0.003 1 49 47 7 GLY HA2 H 3.999 0.004 2 50 47 7 GLY HA3 H 3.999 0.004 2 51 47 7 GLY C C 174.308 0.007 1 52 47 7 GLY CA C 45.434 0.028 1 53 47 7 GLY N N 110.011 0.018 1 54 48 8 SER H H 8.284 0.003 1 55 48 8 SER HA H 4.542 0.000 1 56 48 8 SER HB2 H 3.920 0.008 1 57 48 8 SER HB3 H 3.920 0.008 1 58 48 8 SER C C 175.288 0.006 1 59 48 8 SER CA C 58.437 0.024 1 60 48 8 SER CB C 63.965 0.017 1 61 48 8 SER N N 115.646 0.029 1 62 49 9 THR H H 8.282 0.002 1 63 49 9 THR HA H 4.343 0.004 1 64 49 9 THR HB H 4.278 0.001 1 65 49 9 THR HG2 H 1.226 0.000 1 66 49 9 THR C C 174.948 0.005 1 67 49 9 THR CA C 62.294 0.003 1 68 49 9 THR CB C 69.614 0.053 1 69 49 9 THR CG2 C 21.732 0.000 1 70 49 9 THR N N 115.928 0.023 1 71 50 10 GLN H H 8.401 0.005 1 72 50 10 GLN HA H 4.387 0.007 1 73 50 10 GLN HB2 H 1.985 0.000 2 74 50 10 GLN HB3 H 1.985 0.000 2 75 50 10 GLN HG2 H 2.400 0.004 2 76 50 10 GLN HG3 H 2.400 0.004 2 77 50 10 GLN C C 176.071 0.008 1 78 50 10 GLN CA C 56.390 0.058 1 79 50 10 GLN CB C 29.226 0.000 1 80 50 10 GLN CG C 33.886 0.032 1 81 50 10 GLN N N 122.155 0.024 1 82 51 11 ASN H H 8.395 0.003 1 83 51 11 ASN HA H 4.638 0.005 1 84 51 11 ASN HB2 H 2.793 0.009 2 85 51 11 ASN HB3 H 2.793 0.009 2 86 51 11 ASN C C 175.275 0.004 1 87 51 11 ASN CA C 53.650 0.049 1 88 51 11 ASN CB C 38.857 0.021 1 89 51 11 ASN N N 119.604 0.014 1 90 52 12 ALA H H 8.227 0.004 1 91 52 12 ALA HA H 4.262 0.005 1 92 52 12 ALA HB H 1.398 0.004 1 93 52 12 ALA C C 177.915 0.005 1 94 52 12 ALA CA C 53.091 0.017 1 95 52 12 ALA CB C 19.174 0.065 1 96 52 12 ALA N N 124.054 0.007 1 97 53 13 LEU H H 8.097 0.002 1 98 53 13 LEU HA H 4.292 0.006 1 99 53 13 LEU HB2 H 1.583 0.005 2 100 53 13 LEU HB3 H 1.659 0.002 2 101 53 13 LEU HG H 1.619 0.000 1 102 53 13 LEU HD1 H 0.914 0.001 2 103 53 13 LEU HD2 H 0.866 0.002 2 104 53 13 LEU C C 177.531 0.006 1 105 53 13 LEU CA C 55.443 0.001 1 106 53 13 LEU CB C 42.207 0.008 1 107 53 13 LEU CG C 27.087 0.000 1 108 53 13 LEU CD1 C 24.943 0.004 1 109 53 13 LEU CD2 C 23.522 0.001 1 110 53 13 LEU N N 120.325 0.005 1 111 54 14 ARG H H 8.155 0.003 1 112 54 14 ARG HA H 4.333 0.001 1 113 54 14 ARG HB2 H 1.799 0.004 2 114 54 14 ARG HB3 H 1.799 0.004 2 115 54 14 ARG HG2 H 1.634 0.000 2 116 54 14 ARG HG3 H 1.634 0.000 2 117 54 14 ARG HD2 H 3.196 0.000 2 118 54 14 ARG HD3 H 3.196 0.000 2 119 54 14 ARG C C 176.332 0.009 1 120 54 14 ARG CA C 56.187 0.058 1 121 54 14 ARG CB C 30.736 0.027 1 122 54 14 ARG CG C 27.245 0.000 1 123 54 14 ARG CD C 43.390 0.000 1 124 54 14 ARG N N 121.409 0.005 1 125 55 15 ARG H H 8.389 0.006 1 126 55 15 ARG HA H 4.418 0.004 1 127 55 15 ARG HB2 H 1.880 0.000 1 128 55 15 ARG HB3 H 1.821 0.000 2 129 55 15 ARG HG2 H 1.650 0.000 2 130 55 15 ARG HG3 H 1.650 0.000 2 131 55 15 ARG HD2 H 3.205 0.000 2 132 55 15 ARG HD3 H 3.205 0.000 2 133 55 15 ARG C C 176.563 0.010 1 134 55 15 ARG CA C 56.289 0.016 1 135 55 15 ARG CB C 30.838 0.018 1 136 55 15 ARG CG C 27.223 0.000 1 137 55 15 ARG CD C 43.410 0.000 1 138 55 15 ARG N N 122.380 0.037 1 139 56 16 THR H H 8.204 0.005 1 140 56 16 THR HA H 4.372 0.002 1 141 56 16 THR HB H 4.263 0.000 1 142 56 16 THR HG2 H 1.222 0.000 1 143 56 16 THR C C 175.062 0.005 1 144 56 16 THR CA C 61.926 0.027 1 145 56 16 THR CB C 70.016 0.005 1 146 56 16 THR CG2 C 21.616 0.000 1 147 56 16 THR N N 114.693 0.010 1 148 57 17 GLY H H 8.424 0.002 1 149 57 17 GLY HA2 H 3.989 0.007 2 150 57 17 GLY HA3 H 3.989 0.007 2 151 57 17 GLY C C 173.868 0.012 1 152 57 17 GLY CA C 45.291 0.048 1 153 57 17 GLY N N 111.042 0.014 1 154 58 18 ARG H H 8.232 0.005 1 155 58 18 ARG HA H 4.386 0.004 1 156 58 18 ARG HB2 H 1.826 0.000 2 157 58 18 ARG HB3 H 1.757 0.000 2 158 58 18 ARG HG2 H 1.611 0.006 2 159 58 18 ARG HG3 H 1.611 0.006 2 160 58 18 ARG HD2 H 3.186 0.003 2 161 58 18 ARG HD3 H 3.186 0.003 2 162 58 18 ARG C C 176.522 0.004 1 163 58 18 ARG CA C 56.111 0.027 1 164 58 18 ARG CB C 31.074 0.012 1 165 58 18 ARG CG C 27.175 0.035 1 166 58 18 ARG CD C 43.409 0.009 1 167 58 18 ARG N N 120.824 0.007 1 168 59 19 VAL H H 8.307 0.001 1 169 59 19 VAL HA H 4.120 0.004 1 170 59 19 VAL HB H 2.065 0.002 1 171 59 19 VAL HG1 H 0.912 0.005 2 172 59 19 VAL HG2 H 0.912 0.005 2 173 59 19 VAL C C 176.022 0.006 1 174 59 19 VAL CA C 62.413 0.012 1 175 59 19 VAL CB C 32.815 0.008 1 176 59 19 VAL CG1 C 20.886 0.029 1 177 59 19 VAL N N 121.437 0.015 1 178 60 20 ASN H H 8.593 0.003 1 179 60 20 ASN HA H 4.737 0.004 1 180 60 20 ASN HB2 H 2.866 0.005 2 181 60 20 ASN HB3 H 2.768 0.009 2 182 60 20 ASN HD21 H 6.926 0.004 2 183 60 20 ASN HD22 H 7.647 0.003 2 184 60 20 ASN C C 175.521 0.005 1 185 60 20 ASN CA C 53.375 0.053 1 186 60 20 ASN CB C 39.098 0.009 1 187 60 20 ASN N N 122.487 0.010 1 188 60 20 ASN ND2 N 113.326 0.003 1 189 61 21 GLY H H 8.407 0.002 1 190 61 21 GLY HA2 H 3.940 0.004 2 191 61 21 GLY HA3 H 3.940 0.004 2 192 61 21 GLY C C 174.361 0.009 1 193 61 21 GLY CA C 45.499 0.027 1 194 61 21 GLY N N 109.681 0.026 1 195 62 22 GLY H H 8.209 0.004 1 196 62 22 GLY HA2 H 3.915 0.000 2 197 62 22 GLY HA3 H 3.857 0.006 2 198 62 22 GLY C C 173.866 0.009 1 199 62 22 GLY CA C 45.112 0.009 1 200 62 22 GLY N N 108.197 0.010 1 201 63 23 HIS H H 8.587 0.002 1 202 63 23 HIS HA H 4.799 0.000 1 203 63 23 HIS HB2 H 3.076 0.000 2 204 63 23 HIS HB3 H 2.978 0.000 2 205 63 23 HIS HD2 H 6.963 0.003 1 206 63 23 HIS HE1 H 7.925 0.001 1 207 63 23 HIS C C 173.562 0.000 1 208 63 23 HIS CA C 54.846 0.007 1 209 63 23 HIS CB C 30.172 0.024 1 210 63 23 HIS CD2 C 120.656 0.062 1 211 63 23 HIS CE1 C 138.456 0.106 1 212 63 23 HIS N N 121.370 0.021 1 213 63 23 HIS ND1 N 216.642 0.000 1 214 63 23 HIS NE2 N 178.911 0.011 1 215 64 24 PRO HA H 4.461 0.004 1 216 64 24 PRO HB2 H 2.270 0.000 2 217 64 24 PRO HB3 H 1.890 0.000 2 218 64 24 PRO HG2 H 2.131 0.000 2 219 64 24 PRO HG3 H 2.060 0.000 2 220 64 24 PRO HD2 H 3.893 0.002 2 221 64 24 PRO HD3 H 3.771 0.002 2 222 64 24 PRO C C 176.406 0.001 1 223 64 24 PRO CA C 63.088 0.060 1 224 64 24 PRO CB C 32.003 0.008 1 225 64 24 PRO CG C 27.515 0.000 1 226 64 24 PRO CD C 50.682 0.014 1 227 65 25 VAL H H 8.436 0.002 1 228 65 25 VAL HA H 4.354 0.004 1 229 65 25 VAL HB H 2.014 0.004 1 230 65 25 VAL HG1 H 0.960 0.005 2 231 65 25 VAL HG2 H 0.959 0.003 2 232 65 25 VAL C C 176.217 0.009 1 233 65 25 VAL CA C 62.233 0.042 1 234 65 25 VAL CB C 34.354 0.017 1 235 65 25 VAL CG1 C 23.561 0.014 1 236 65 25 VAL CG2 C 22.231 0.062 1 237 65 25 VAL N N 122.214 0.015 1 238 66 26 THR H H 7.765 0.004 1 239 66 26 THR HA H 4.844 0.001 1 240 66 26 THR HB H 4.772 0.000 1 241 66 26 THR HG2 H 1.286 0.000 1 242 66 26 THR C C 175.632 0.007 1 243 66 26 THR CA C 59.250 0.033 1 244 66 26 THR CB C 71.632 0.006 1 245 66 26 THR CG2 C 21.741 0.000 1 246 66 26 THR N N 118.215 0.009 1 247 67 27 THR H H 8.901 0.002 1 248 67 27 THR HA H 3.846 0.005 1 249 67 27 THR HB H 4.125 0.000 1 250 67 27 THR HG2 H 1.274 0.007 1 251 67 27 THR C C 176.323 0.004 1 252 67 27 THR CA C 66.206 0.011 1 253 67 27 THR CB C 68.417 0.022 1 254 67 27 THR CG2 C 22.075 0.279 1 255 67 27 THR N N 116.809 0.007 1 256 68 28 GLN H H 8.290 0.002 1 257 68 28 GLN HA H 4.083 0.006 1 258 68 28 GLN HB2 H 1.970 0.000 2 259 68 28 GLN HB3 H 2.121 0.000 2 260 68 28 GLN HG2 H 2.435 0.000 2 261 68 28 GLN HG3 H 2.435 0.000 2 262 68 28 GLN HE21 H 7.556 0.000 2 263 68 28 GLN HE22 H 6.852 0.000 2 264 68 28 GLN C C 179.056 0.006 1 265 68 28 GLN CA C 59.654 0.026 1 266 68 28 GLN CB C 27.931 0.021 1 267 68 28 GLN CG C 34.289 0.000 1 268 68 28 GLN N N 120.255 0.004 1 269 68 28 GLN NE2 N 112.488 0.000 1 270 69 29 MET H H 7.718 0.005 1 271 69 29 MET HA H 3.918 0.005 1 272 69 29 MET HB2 H 2.271 0.000 2 273 69 29 MET HB3 H 2.142 0.000 2 274 69 29 MET HG2 H 2.690 0.000 2 275 69 29 MET HG3 H 2.547 0.000 2 276 69 29 MET HE H 2.184 0.000 1 277 69 29 MET C C 177.390 0.006 1 278 69 29 MET CA C 59.757 0.012 1 279 69 29 MET CB C 35.178 0.011 1 280 69 29 MET CG C 31.780 0.000 1 281 69 29 MET CE C 16.582 0.000 1 282 69 29 MET N N 120.434 0.007 1 283 70 30 VAL H H 7.322 0.005 1 284 70 30 VAL HA H 3.334 0.006 1 285 70 30 VAL HB H 2.245 0.004 1 286 70 30 VAL HG1 H 0.905 0.000 2 287 70 30 VAL HG2 H 0.885 0.001 2 288 70 30 VAL C C 177.985 0.008 1 289 70 30 VAL CA C 66.374 0.022 1 290 70 30 VAL CB C 31.689 0.018 1 291 70 30 VAL CG1 C 22.827 0.000 1 292 70 30 VAL CG2 C 20.540 0.000 1 293 70 30 VAL N N 118.137 0.011 1 294 71 31 GLU H H 8.446 0.004 1 295 71 31 GLU HA H 3.932 0.004 1 296 71 31 GLU HB2 H 1.979 0.000 2 297 71 31 GLU HB3 H 1.979 0.000 2 298 71 31 GLU HG2 H 2.401 0.004 2 299 71 31 GLU HG3 H 2.188 0.005 2 300 71 31 GLU C C 178.984 0.004 1 301 71 31 GLU CA C 59.328 0.009 1 302 71 31 GLU CB C 29.582 0.048 1 303 71 31 GLU CG C 36.666 0.023 1 304 71 31 GLU N N 118.717 0.008 1 305 72 32 THR H H 8.055 0.002 1 306 72 32 THR HA H 3.885 0.006 1 307 72 32 THR HB H 4.321 0.000 1 308 72 32 THR HG2 H 1.206 0.007 1 309 72 32 THR C C 176.837 0.004 1 310 72 32 THR CA C 66.924 0.021 1 311 72 32 THR CB C 68.594 0.030 1 312 72 32 THR CG2 C 21.649 0.001 1 313 72 32 THR N N 116.413 0.007 1 314 73 33 VAL H H 7.521 0.004 1 315 73 33 VAL HA H 3.361 0.010 1 316 73 33 VAL HB H 2.115 0.002 1 317 73 33 VAL HG1 H 1.101 0.003 2 318 73 33 VAL HG2 H 0.638 0.004 2 319 73 33 VAL C C 177.119 0.007 1 320 73 33 VAL CA C 66.473 0.027 1 321 73 33 VAL CB C 30.913 0.027 1 322 73 33 VAL CG1 C 24.087 0.014 1 323 73 33 VAL CG2 C 22.267 0.002 1 324 73 33 VAL N N 119.440 0.007 1 325 74 34 GLN H H 8.884 0.002 1 326 74 34 GLN HA H 3.641 0.004 1 327 74 34 GLN HB2 H 1.953 0.002 2 328 74 34 GLN HB3 H 2.055 0.000 2 329 74 34 GLN HG2 H 2.192 0.008 2 330 74 34 GLN HG3 H 2.269 0.001 2 331 74 34 GLN HE21 H 7.066 0.000 2 332 74 34 GLN HE22 H 6.940 0.000 2 333 74 34 GLN C C 177.761 0.005 1 334 74 34 GLN CA C 58.724 0.013 1 335 74 34 GLN CB C 29.297 0.027 1 336 74 34 GLN CG C 34.452 0.018 1 337 74 34 GLN N N 120.105 0.023 1 338 74 34 GLN NE2 N 112.455 0.002 1 339 75 35 ASN H H 7.472 0.005 1 340 75 35 ASN HA H 4.362 0.005 1 341 75 35 ASN HB2 H 2.768 0.001 2 342 75 35 ASN HB3 H 2.816 0.007 2 343 75 35 ASN HD21 H 6.976 0.000 2 344 75 35 ASN HD22 H 7.545 0.000 2 345 75 35 ASN C C 176.122 0.040 1 346 75 35 ASN CA C 55.491 0.071 1 347 75 35 ASN CB C 38.972 0.019 1 348 75 35 ASN N N 113.460 0.010 1 349 75 35 ASN ND2 N 113.160 0.001 1 350 76 36 LEU H H 7.130 0.006 1 351 76 36 LEU HA H 4.307 0.009 1 352 76 36 LEU HB2 H 1.700 0.006 2 353 76 36 LEU HB3 H 1.535 0.004 2 354 76 36 LEU HG H 1.785 0.001 1 355 76 36 LEU HD1 H 0.906 0.000 2 356 76 36 LEU HD2 H 0.884 0.001 2 357 76 36 LEU C C 175.358 0.013 1 358 76 36 LEU CA C 55.378 0.026 1 359 76 36 LEU CB C 43.436 0.015 1 360 76 36 LEU CG C 26.782 0.053 1 361 76 36 LEU CD1 C 23.140 0.000 1 362 76 36 LEU CD2 C 26.083 0.034 1 363 76 36 LEU N N 118.225 0.008 1 364 77 37 ALA H H 7.784 0.005 1 365 77 37 ALA HA H 4.446 0.000 1 366 77 37 ALA HB H 0.008 0.000 1 367 77 37 ALA C C 173.976 0.008 1 368 77 37 ALA CA C 49.422 0.001 1 369 77 37 ALA CB C 17.383 0.004 1 370 77 37 ALA N N 122.753 0.009 1 371 78 38 PRO HA H 4.386 0.004 1 372 78 38 PRO HB2 H 1.899 0.002 2 373 78 38 PRO HB3 H 2.355 0.004 2 374 78 38 PRO HG2 H 1.910 0.011 2 375 78 38 PRO HG3 H 1.910 0.011 2 376 78 38 PRO HD2 H 3.636 0.000 2 377 78 38 PRO HD3 H 3.282 0.003 2 378 78 38 PRO C C 177.311 0.002 1 379 78 38 PRO CA C 64.598 0.003 1 380 78 38 PRO CB C 32.141 0.007 1 381 78 38 PRO CG C 27.334 0.009 1 382 78 38 PRO CD C 50.428 0.026 1 383 79 39 ASN H H 7.868 0.005 1 384 79 39 ASN HA H 4.754 0.004 1 385 79 39 ASN HB2 H 2.966 0.004 2 386 79 39 ASN HB3 H 2.966 0.004 2 387 79 39 ASN HD21 H 7.116 0.000 2 388 79 39 ASN HD22 H 7.692 0.000 2 389 79 39 ASN C C 175.765 0.007 1 390 79 39 ASN CA C 53.162 0.048 1 391 79 39 ASN CB C 37.882 0.014 1 392 79 39 ASN N N 111.571 0.014 1 393 79 39 ASN ND2 N 113.639 0.000 1 394 80 40 LEU H H 7.176 0.005 1 395 80 40 LEU HA H 4.368 0.006 1 396 80 40 LEU HB2 H 1.473 0.002 2 397 80 40 LEU HB3 H 0.876 0.005 2 398 80 40 LEU HG H 1.072 0.000 1 399 80 40 LEU HD1 H -0.241 0.004 2 400 80 40 LEU HD2 H 0.401 0.003 2 401 80 40 LEU C C 175.715 0.000 1 402 80 40 LEU CA C 53.849 0.038 1 403 80 40 LEU CB C 43.172 0.009 1 404 80 40 LEU CG C 25.780 0.000 1 405 80 40 LEU CD1 C 25.111 0.038 1 406 80 40 LEU CD2 C 22.470 0.001 1 407 80 40 LEU N N 119.219 0.013 1 408 81 41 HIS H H 9.023 0.003 1 409 81 41 HIS HA H 4.742 0.003 1 410 81 41 HIS HB2 H 3.426 0.006 2 411 81 41 HIS HB3 H 2.942 0.004 2 412 81 41 HIS HD2 H 7.441 0.002 1 413 81 41 HIS HE1 H 8.036 0.004 1 414 81 41 HIS C C 176.185 0.000 1 415 81 41 HIS CA C 55.492 0.035 1 416 81 41 HIS CB C 33.176 0.006 1 417 81 41 HIS CD2 C 119.332 0.059 1 418 81 41 HIS CE1 C 138.823 0.093 1 419 81 41 HIS N N 123.894 0.014 1 420 81 41 HIS ND1 N 248.403 0.005 1 421 81 41 HIS NE2 N 167.145 0.008 1 422 82 42 PRO HA H 4.013 0.005 1 423 82 42 PRO HB2 H 2.276 0.003 2 424 82 42 PRO HB3 H 2.276 0.003 2 425 82 42 PRO HG2 H 1.970 0.006 2 426 82 42 PRO HG3 H 1.970 0.006 2 427 82 42 PRO HD2 H 3.649 0.002 2 428 82 42 PRO HD3 H 2.538 0.004 2 429 82 42 PRO C C 178.774 0.023 1 430 82 42 PRO CA C 66.395 0.051 1 431 82 42 PRO CB C 32.035 0.048 1 432 82 42 PRO CG C 27.712 0.033 1 433 82 42 PRO CD C 50.558 0.030 1 434 83 43 GLU H H 11.938 0.002 1 435 83 43 GLU HA H 4.410 0.006 1 436 83 43 GLU HB2 H 1.938 0.009 2 437 83 43 GLU HB3 H 2.061 0.010 2 438 83 43 GLU HG2 H 2.467 0.005 2 439 83 43 GLU HG3 H 2.467 0.005 2 440 83 43 GLU C C 181.651 0.035 1 441 83 43 GLU CA C 59.229 0.013 1 442 83 43 GLU CB C 29.296 0.016 1 443 83 43 GLU CG C 36.806 0.010 1 444 83 43 GLU N N 120.128 0.016 1 445 84 44 GLN H H 7.467 0.005 1 446 84 44 GLN HA H 3.981 0.001 1 447 84 44 GLN HB2 H 2.583 0.001 2 448 84 44 GLN HB3 H 1.724 0.000 2 449 84 44 GLN HG2 H 1.254 0.000 2 450 84 44 GLN HG3 H 0.756 0.002 2 451 84 44 GLN HE21 H 7.247 0.000 2 452 84 44 GLN HE22 H 7.609 0.000 2 453 84 44 GLN C C 179.958 0.008 1 454 84 44 GLN CA C 58.950 0.037 1 455 84 44 GLN CB C 30.670 0.009 1 456 84 44 GLN CG C 34.281 0.006 1 457 84 44 GLN N N 117.052 0.011 1 458 84 44 GLN NE2 N 115.816 0.000 1 459 85 45 ILE H H 7.750 0.006 1 460 85 45 ILE HA H 3.333 0.007 1 461 85 45 ILE HB H 1.970 0.003 1 462 85 45 ILE HG12 H 0.462 0.006 2 463 85 45 ILE HG13 H 1.534 0.004 2 464 85 45 ILE HG2 H 0.960 0.003 1 465 85 45 ILE HD1 H 0.613 0.003 1 466 85 45 ILE C C 176.960 0.015 1 467 85 45 ILE CA C 66.528 0.006 1 468 85 45 ILE CB C 37.812 0.007 1 469 85 45 ILE CG1 C 29.995 0.015 1 470 85 45 ILE CG2 C 19.092 0.014 1 471 85 45 ILE CD1 C 12.884 0.003 1 472 85 45 ILE N N 120.448 0.007 1 473 86 46 ARG H H 8.868 0.004 1 474 86 46 ARG HA H 3.723 0.004 1 475 86 46 ARG HB2 H 1.927 0.000 2 476 86 46 ARG HB3 H 1.927 0.000 2 477 86 46 ARG HG2 H 1.590 0.000 2 478 86 46 ARG HG3 H 1.590 0.000 2 479 86 46 ARG HD2 H 3.276 0.000 2 480 86 46 ARG HD3 H 3.276 0.000 2 481 86 46 ARG HE H 7.872 0.000 1 482 86 46 ARG C C 177.115 0.010 1 483 86 46 ARG CA C 60.819 0.016 1 484 86 46 ARG CB C 30.226 0.008 1 485 86 46 ARG CG C 27.799 0.019 1 486 86 46 ARG CD C 42.939 0.014 1 487 86 46 ARG N N 119.593 0.024 1 488 86 46 ARG NE N 83.375 0.000 1 489 87 47 TYR H H 7.684 0.005 1 490 87 47 TYR HA H 4.500 0.004 1 491 87 47 TYR HB2 H 3.196 0.005 2 492 87 47 TYR HB3 H 3.014 0.001 2 493 87 47 TYR HD1 H 7.222 0.002 1 494 87 47 TYR HD2 H 7.222 0.002 1 495 87 47 TYR HE1 H 6.796 0.004 1 496 87 47 TYR HE2 H 6.796 0.004 1 497 87 47 TYR C C 177.597 0.013 1 498 87 47 TYR CA C 60.123 0.024 1 499 87 47 TYR CB C 38.435 0.010 1 500 87 47 TYR CD2 C 133.296 0.008 1 501 87 47 TYR CE2 C 118.028 0.000 1 502 87 47 TYR N N 116.869 0.009 1 503 88 48 SER H H 7.510 0.005 1 504 88 48 SER HA H 4.155 0.005 1 505 88 48 SER HB2 H 4.097 0.005 2 506 88 48 SER HB3 H 4.059 0.006 2 507 88 48 SER C C 177.666 0.030 1 508 88 48 SER CA C 61.207 0.030 1 509 88 48 SER CB C 62.880 0.027 1 510 88 48 SER N N 110.655 0.013 1 511 89 49 LEU H H 8.522 0.004 1 512 89 49 LEU HA H 4.193 0.006 1 513 89 49 LEU HB2 H 2.019 0.003 2 514 89 49 LEU HB3 H 1.272 0.003 2 515 89 49 LEU HG H 1.893 0.001 1 516 89 49 LEU HD1 H 0.782 0.001 2 517 89 49 LEU HD2 H 0.763 0.002 2 518 89 49 LEU C C 180.057 0.006 1 519 89 49 LEU CA C 57.377 0.081 1 520 89 49 LEU CB C 43.345 0.011 1 521 89 49 LEU CG C 27.134 0.032 1 522 89 49 LEU CD1 C 22.904 0.005 1 523 89 49 LEU CD2 C 28.315 0.018 1 524 89 49 LEU N N 119.356 0.011 1 525 90 50 GLU H H 8.511 0.005 1 526 90 50 GLU HA H 4.116 0.003 1 527 90 50 GLU HB2 H 2.229 0.004 2 528 90 50 GLU HB3 H 2.037 0.002 2 529 90 50 GLU HG2 H 2.614 0.003 2 530 90 50 GLU HG3 H 2.336 0.002 2 531 90 50 GLU C C 177.812 0.006 1 532 90 50 GLU CA C 59.042 0.015 1 533 90 50 GLU CB C 29.992 0.025 1 534 90 50 GLU CG C 37.281 0.035 1 535 90 50 GLU N N 120.190 0.006 1 536 91 51 ASN H H 7.465 0.006 1 537 91 51 ASN HA H 4.686 0.003 1 538 91 51 ASN HB2 H 2.790 0.006 2 539 91 51 ASN HB3 H 2.671 0.003 2 540 91 51 ASN HD21 H 5.646 0.000 2 541 91 51 ASN HD22 H 7.111 0.000 2 542 91 51 ASN C C 177.109 0.009 1 543 91 51 ASN CA C 55.690 0.041 1 544 91 51 ASN CB C 40.486 0.022 1 545 91 51 ASN N N 115.736 0.013 1 546 91 51 ASN ND2 N 112.371 0.002 1 547 92 52 THR H H 9.251 0.002 1 548 92 52 THR HA H 4.142 0.009 1 549 92 52 THR HB H 4.144 0.005 1 550 92 52 THR HG2 H 1.123 0.003 1 551 92 52 THR C C 176.599 0.012 1 552 92 52 THR CA C 62.581 0.039 1 553 92 52 THR CB C 70.198 0.056 1 554 92 52 THR CG2 C 20.892 0.002 1 555 92 52 THR N N 110.330 0.009 1 556 93 53 GLY H H 8.682 0.001 1 557 93 53 GLY HA2 H 3.566 0.004 2 558 93 53 GLY HA3 H 3.255 0.007 2 559 93 53 GLY C C 174.132 0.008 1 560 93 53 GLY CA C 45.671 0.017 1 561 93 53 GLY N N 112.211 0.011 1 562 94 54 SER H H 8.058 0.003 1 563 94 54 SER HA H 4.784 0.004 1 564 94 54 SER HB2 H 3.877 0.003 2 565 94 54 SER HB3 H 3.484 0.004 2 566 94 54 SER C C 173.862 0.005 1 567 94 54 SER CA C 56.221 0.017 1 568 94 54 SER CB C 64.454 0.053 1 569 94 54 SER N N 111.808 0.011 1 570 95 55 VAL H H 8.983 0.003 1 571 95 55 VAL HA H 3.357 0.006 1 572 95 55 VAL HB H 1.994 0.000 1 573 95 55 VAL HG1 H 1.108 0.003 2 574 95 55 VAL HG2 H 0.849 0.001 2 575 95 55 VAL C C 176.909 0.010 1 576 95 55 VAL CA C 66.806 0.016 1 577 95 55 VAL CB C 32.319 0.028 1 578 95 55 VAL CG1 C 22.759 0.005 1 579 95 55 VAL CG2 C 20.830 0.024 1 580 95 55 VAL N N 129.818 0.005 1 581 96 56 GLU H H 8.673 0.005 1 582 96 56 GLU HA H 3.824 0.004 1 583 96 56 GLU HB2 H 1.949 0.000 2 584 96 56 GLU HB3 H 1.949 0.000 2 585 96 56 GLU HG2 H 2.407 0.004 2 586 96 56 GLU HG3 H 2.255 0.001 2 587 96 56 GLU C C 179.126 0.005 1 588 96 56 GLU CA C 60.825 0.005 1 589 96 56 GLU CB C 29.009 0.035 1 590 96 56 GLU CG C 37.242 0.006 1 591 96 56 GLU N N 117.745 0.015 1 592 97 57 GLU H H 8.125 0.003 1 593 97 57 GLU HA H 4.146 0.007 1 594 97 57 GLU HB2 H 2.082 0.000 2 595 97 57 GLU HB3 H 1.841 0.000 2 596 97 57 GLU HG2 H 2.284 0.003 2 597 97 57 GLU HG3 H 2.284 0.003 2 598 97 57 GLU C C 178.947 0.005 1 599 97 57 GLU CA C 58.941 0.021 1 600 97 57 GLU CB C 29.744 0.046 1 601 97 57 GLU CG C 35.831 0.010 1 602 97 57 GLU N N 120.049 0.006 1 603 98 58 THR H H 8.038 0.002 1 604 98 58 THR HA H 3.805 0.005 1 605 98 58 THR HB H 4.188 0.000 1 606 98 58 THR HG2 H 1.370 0.003 1 607 98 58 THR C C 175.676 0.006 1 608 98 58 THR CA C 70.162 0.051 1 609 98 58 THR CB C 69.317 0.009 1 610 98 58 THR CG2 C 21.369 0.032 1 611 98 58 THR N N 118.623 0.005 1 612 99 59 VAL H H 8.724 0.003 1 613 99 59 VAL HA H 3.541 0.004 1 614 99 59 VAL HB H 2.200 0.005 1 615 99 59 VAL HG1 H 1.037 0.003 2 616 99 59 VAL HG2 H 1.014 0.005 2 617 99 59 VAL C C 177.456 0.006 1 618 99 59 VAL CA C 67.924 0.026 1 619 99 59 VAL CB C 31.566 0.039 1 620 99 59 VAL CG1 C 25.255 0.000 1 621 99 59 VAL CG2 C 21.675 0.026 1 622 99 59 VAL N N 120.683 0.007 1 623 100 60 GLU H H 8.324 0.004 1 624 100 60 GLU HA H 4.014 0.003 1 625 100 60 GLU HB2 H 2.213 0.002 2 626 100 60 GLU HB3 H 2.144 0.003 2 627 100 60 GLU HG2 H 2.362 0.000 2 628 100 60 GLU HG3 H 2.274 0.004 2 629 100 60 GLU C C 179.857 0.006 1 630 100 60 GLU CA C 60.220 0.007 1 631 100 60 GLU CB C 29.208 0.039 1 632 100 60 GLU CG C 36.288 0.006 1 633 100 60 GLU N N 120.914 0.009 1 634 101 61 ARG H H 8.197 0.005 1 635 101 61 ARG HA H 3.873 0.007 1 636 101 61 ARG HB2 H 1.868 0.002 2 637 101 61 ARG HB3 H 2.092 0.000 2 638 101 61 ARG HG2 H 2.033 0.000 2 639 101 61 ARG HG3 H 1.621 0.000 2 640 101 61 ARG HD2 H 2.763 0.005 2 641 101 61 ARG HD3 H 3.003 0.003 2 642 101 61 ARG HE H 7.872 0.000 1 643 101 61 ARG C C 178.078 0.006 1 644 101 61 ARG CA C 59.978 0.035 1 645 101 61 ARG CB C 29.946 0.005 1 646 101 61 ARG CG C 28.427 0.000 1 647 101 61 ARG CD C 43.746 0.005 1 648 101 61 ARG N N 118.451 0.006 1 649 101 61 ARG NE N 85.743 0.000 1 650 102 62 TYR H H 8.180 0.004 1 651 102 62 TYR HA H 4.475 0.003 1 652 102 62 TYR HB2 H 2.954 0.004 2 653 102 62 TYR HB3 H 3.329 0.003 2 654 102 62 TYR HD1 H 6.759 0.004 1 655 102 62 TYR HD2 H 6.759 0.004 1 656 102 62 TYR HE1 H 6.767 0.002 1 657 102 62 TYR HE2 H 6.767 0.002 1 658 102 62 TYR C C 180.056 0.005 1 659 102 62 TYR CA C 61.526 0.005 1 660 102 62 TYR CB C 37.516 0.017 1 661 102 62 TYR CD1 C 133.034 0.002 1 662 102 62 TYR CE1 C 118.820 0.000 1 663 102 62 TYR N N 119.888 0.024 1 664 103 63 LEU H H 9.050 0.002 1 665 103 63 LEU HA H 3.831 0.007 1 666 103 63 LEU HB2 H 1.477 0.003 2 667 103 63 LEU HB3 H 1.973 0.006 2 668 103 63 LEU HG H 0.952 0.006 1 669 103 63 LEU HD1 H 0.994 0.001 2 670 103 63 LEU HD2 H 0.994 0.001 2 671 103 63 LEU C C 178.973 0.007 1 672 103 63 LEU CA C 57.425 0.013 1 673 103 63 LEU CB C 41.622 0.008 1 674 103 63 LEU CG C 26.074 0.011 1 675 103 63 LEU CD1 C 22.106 0.020 1 676 103 63 LEU N N 122.091 0.007 1 677 104 64 ARG H H 7.888 0.005 1 678 104 64 ARG HA H 4.376 0.004 1 679 104 64 ARG HB2 H 1.871 0.008 2 680 104 64 ARG HB3 H 2.010 0.004 2 681 104 64 ARG HG2 H 1.933 0.001 2 682 104 64 ARG HG3 H 1.667 0.002 2 683 104 64 ARG HD2 H 3.159 0.003 2 684 104 64 ARG HD3 H 3.159 0.003 2 685 104 64 ARG HE H 7.883 0.000 1 686 104 64 ARG C C 176.877 0.010 1 687 104 64 ARG CA C 56.572 0.019 1 688 104 64 ARG CB C 30.478 0.016 1 689 104 64 ARG CG C 26.669 0.006 1 690 104 64 ARG CD C 44.098 0.069 1 691 104 64 ARG N N 116.388 0.009 1 692 104 64 ARG NE N 85.295 0.000 1 693 105 65 GLY H H 7.688 0.005 1 694 105 65 GLY HA2 H 4.204 0.005 2 695 105 65 GLY HA3 H 3.731 0.005 2 696 105 65 GLY C C 174.796 0.025 1 697 105 65 GLY CA C 45.332 0.006 1 698 105 65 GLY N N 107.432 0.019 1 699 106 66 ASP H H 7.878 0.004 1 700 106 66 ASP HA H 4.381 0.003 1 701 106 66 ASP HB2 H 2.475 0.006 2 702 106 66 ASP HB3 H 2.475 0.006 2 703 106 66 ASP C C 175.595 0.006 1 704 106 66 ASP CA C 55.037 0.025 1 705 106 66 ASP CB C 40.571 0.001 1 706 106 66 ASP N N 121.505 0.005 1 707 107 67 GLU H H 8.394 0.002 1 708 107 67 GLU HA H 4.382 0.004 1 709 107 67 GLU HB2 H 1.965 0.003 2 710 107 67 GLU HB3 H 1.965 0.003 2 711 107 67 GLU HG2 H 2.328 0.000 2 712 107 67 GLU HG3 H 2.213 0.000 2 713 107 67 GLU C C 177.123 0.006 1 714 107 67 GLU CA C 56.475 0.030 1 715 107 67 GLU CB C 30.522 0.035 1 716 107 67 GLU CG C 36.362 0.000 1 717 107 67 GLU N N 119.581 0.006 1 718 108 68 PHE H H 9.373 0.001 1 719 108 68 PHE HA H 4.622 0.003 1 720 108 68 PHE HB2 H 3.045 0.004 2 721 108 68 PHE HB3 H 2.744 0.005 2 722 108 68 PHE HD1 H 7.358 0.002 1 723 108 68 PHE HD2 H 7.358 0.002 1 724 108 68 PHE HE1 H 7.161 0.003 1 725 108 68 PHE HE2 H 7.161 0.003 1 726 108 68 PHE HZ H 7.706 0.004 1 727 108 68 PHE C C 176.186 0.007 1 728 108 68 PHE CA C 57.230 0.025 1 729 108 68 PHE CB C 40.244 0.026 1 730 108 68 PHE CD2 C 131.861 0.014 1 731 108 68 PHE CE2 C 130.769 0.007 1 732 108 68 PHE CZ C 129.547 0.020 1 733 108 68 PHE N N 126.975 0.011 1 734 109 69 SER H H 8.694 0.001 1 735 109 69 SER HA H 4.582 0.002 1 736 109 69 SER HB2 H 4.055 0.002 1 737 109 69 SER HB3 H 3.847 0.005 1 738 109 69 SER C C 175.060 0.004 1 739 109 69 SER CA C 58.928 0.009 1 740 109 69 SER CB C 64.213 0.020 1 741 109 69 SER N N 121.198 0.012 1 742 110 70 PHE H H 8.965 0.002 1 743 110 70 PHE HA H 4.187 0.000 1 744 110 70 PHE HB2 H 2.771 0.002 2 745 110 70 PHE HB3 H 2.627 0.003 2 746 110 70 PHE HD1 H 6.765 0.009 1 747 110 70 PHE HD2 H 6.765 0.009 1 748 110 70 PHE HE1 H 7.020 0.004 1 749 110 70 PHE HE2 H 7.020 0.004 1 750 110 70 PHE HZ H 7.025 0.002 1 751 110 70 PHE C C 172.930 0.000 1 752 110 70 PHE CA C 57.749 0.012 1 753 110 70 PHE CB C 38.497 0.034 1 754 110 70 PHE CD1 C 131.396 0.029 1 755 110 70 PHE CE1 C 131.754 0.032 1 756 110 70 PHE CZ C 129.944 0.033 1 757 110 70 PHE N N 121.734 0.009 1 758 111 71 PRO HA H 3.349 0.001 1 759 111 71 PRO HB2 H 1.867 0.001 2 760 111 71 PRO HB3 H 1.767 0.006 2 761 111 71 PRO HG2 H 2.127 0.005 2 762 111 71 PRO HG3 H 2.029 0.001 2 763 111 71 PRO HD2 H 3.410 0.002 2 764 111 71 PRO HD3 H 3.242 0.002 2 765 111 71 PRO CA C 61.072 0.009 1 766 111 71 PRO CG C 27.486 0.006 1 767 111 71 PRO CD C 49.626 0.030 1 768 112 72 PRO HA H 4.318 0.003 1 769 112 72 PRO HB2 H 1.873 0.000 2 770 112 72 PRO HB3 H 2.291 0.000 2 771 112 72 PRO HG2 H 2.115 0.006 2 772 112 72 PRO HG3 H 2.059 0.000 2 773 112 72 PRO HD2 H 3.478 0.002 2 774 112 72 PRO HD3 H 3.428 0.004 2 775 112 72 PRO C C 177.703 0.002 1 776 112 72 PRO CA C 63.589 0.021 1 777 112 72 PRO CB C 31.758 0.016 1 778 112 72 PRO CG C 27.653 0.011 1 779 112 72 PRO CD C 50.683 0.009 1 780 113 73 GLY H H 8.682 0.002 1 781 113 73 GLY HA2 H 4.015 0.008 2 782 113 73 GLY HA3 H 3.771 0.000 2 783 113 73 GLY C C 174.074 0.009 1 784 113 73 GLY CA C 45.160 0.005 1 785 113 73 GLY N N 110.960 0.005 1 786 114 74 PHE H H 7.771 0.003 1 787 114 74 PHE HA H 4.310 0.005 1 788 114 74 PHE HB2 H 3.053 0.003 2 789 114 74 PHE HB3 H 2.923 0.003 2 790 114 74 PHE HD1 H 7.023 0.007 1 791 114 74 PHE HD2 H 7.023 0.007 1 792 114 74 PHE HE1 H 7.065 0.007 1 793 114 74 PHE HE2 H 7.065 0.007 1 794 114 74 PHE HZ H 7.070 0.001 1 795 114 74 PHE C C 174.567 0.006 1 796 114 74 PHE CA C 59.324 0.033 1 797 114 74 PHE CB C 40.149 0.017 1 798 114 74 PHE CD1 C 131.794 0.000 1 799 114 74 PHE CE1 C 131.465 0.024 1 800 114 74 PHE CZ C 130.095 0.057 1 801 114 74 PHE N N 120.992 0.011 1 802 115 75 GLU H H 7.484 0.005 1 803 115 75 GLU HA H 3.855 0.001 1 804 115 75 GLU HB2 H 1.860 0.000 2 805 115 75 GLU HB3 H 1.728 0.000 2 806 115 75 GLU HG2 H 2.028 0.001 2 807 115 75 GLU HG3 H 2.028 0.001 2 808 115 75 GLU C C 180.076 0.004 1 809 115 75 GLU CA C 57.811 0.039 1 810 115 75 GLU CB C 31.615 0.000 1 811 115 75 GLU CG C 36.415 0.006 1 812 115 75 GLU N N 127.874 0.018 1 stop_ save_