data_27435 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of Decorator, a phage-cementing 15 KDa monomer ; _BMRB_accession_number 27435 _BMRB_flat_file_name bmr27435.str _Entry_type original _Submission_date 2018-03-28 _Accession_date 2018-03-28 _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 Newcomer Rebecca L. . 2 Belato Helen . . 3 Teschke Carolyn M. . 4 Alexandrescu Andrei T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 611 "13C chemical shifts" 460 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-19 original BMRB . stop_ _Original_release_date 2018-03-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR assignments for monomeric phage L decoration protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30109462 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Newcomer Rebecca L. . 2 Belato Helen . . 3 Teschke Carolyn M. . 4 Alexandrescu Andrei T. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 339 _Page_last 343 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Decorator monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Decorator monomer' $Decorator stop_ _System_molecular_weight 15000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Decorator _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Decorator _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Stabilize Phage L capsid shell against internal DNA pressure' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 137 _Mol_residue_sequence ; GSHMANPNFTPSWPLYKDAD GVYVSALPIKAIKYANDGSA NAEFDGPYADQYMSAQTVAV FKPEVGGYLFRSQYGELLYM SKTAFEANYTSASGSVANAE TADKLSTARTITLTGAVTGS ASFDGSANVTIETTSGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 ASN 7 4 PRO 8 5 ASN 9 6 PHE 10 7 THR 11 8 PRO 12 9 SER 13 10 TRP 14 11 PRO 15 12 LEU 16 13 TYR 17 14 LYS 18 15 ASP 19 16 ALA 20 17 ASP 21 18 GLY 22 19 VAL 23 20 TYR 24 21 VAL 25 22 SER 26 23 ALA 27 24 LEU 28 25 PRO 29 26 ILE 30 27 LYS 31 28 ALA 32 29 ILE 33 30 LYS 34 31 TYR 35 32 ALA 36 33 ASN 37 34 ASP 38 35 GLY 39 36 SER 40 37 ALA 41 38 ASN 42 39 ALA 43 40 GLU 44 41 PHE 45 42 ASP 46 43 GLY 47 44 PRO 48 45 TYR 49 46 ALA 50 47 ASP 51 48 GLN 52 49 TYR 53 50 MET 54 51 SER 55 52 ALA 56 53 GLN 57 54 THR 58 55 VAL 59 56 ALA 60 57 VAL 61 58 PHE 62 59 LYS 63 60 PRO 64 61 GLU 65 62 VAL 66 63 GLY 67 64 GLY 68 65 TYR 69 66 LEU 70 67 PHE 71 68 ARG 72 69 SER 73 70 GLN 74 71 TYR 75 72 GLY 76 73 GLU 77 74 LEU 78 75 LEU 79 76 TYR 80 77 MET 81 78 SER 82 79 LYS 83 80 THR 84 81 ALA 85 82 PHE 86 83 GLU 87 84 ALA 88 85 ASN 89 86 TYR 90 87 THR 91 88 SER 92 89 ALA 93 90 SER 94 91 GLY 95 92 SER 96 93 VAL 97 94 ALA 98 95 ASN 99 96 ALA 100 97 GLU 101 98 THR 102 99 ALA 103 100 ASP 104 101 LYS 105 102 LEU 106 103 SER 107 104 THR 108 105 ALA 109 106 ARG 110 107 THR 111 108 ILE 112 109 THR 113 110 LEU 114 111 THR 115 112 GLY 116 113 ALA 117 114 VAL 118 115 THR 119 116 GLY 120 117 SER 121 118 ALA 122 119 SER 123 120 PHE 124 121 ASP 125 122 GLY 126 123 SER 127 124 ALA 128 125 ASN 129 126 VAL 130 127 THR 131 128 ILE 132 129 GLU 133 130 THR 134 131 THR 135 132 SER 136 133 GLY 137 134 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB AY795968.1 Dec . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Decorator 'Enterobacteria phage L' 45441 Viruses . . . LT2 dec 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 $Decorator 'recombinant technology' . Escherichia coli BL21 pet15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The pH of the sample was lowered to 2 for a brief period, before being raised to pH 4.02.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' $Decorator 0.08 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; Two separate samples had their pH lowered to 2 for a period of 5 minutes before being raised to 4. The two samples were pooled together and lyophilized. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 40 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 2 mM 'natural abundance' $Decorator 1 mM '[U-10% 13C; U-100% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'pH was raised to 4.05 after being unfolded at pH 1.97 for 2 minutes.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' $Decorator 0.15 mM '[U-100% 15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'The sample was unfolded to pH 2 for a period of time before being refolded at pH 4.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Decorator 0.2 mM '[U-100% 13C; U-100% 15N; U-50% 2H]' 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name CcpNMR_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_UCONN_Health_Center_800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_UCONN_Chemistry_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_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_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 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' 0.05 . M pH 4 . pH pressure 1 . atm temperature 273 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D CCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Decorator monomer' _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 -2 1 GLY HA2 H 4.323 0.000 1 2 -2 1 GLY C C 174.200 0.000 1 3 -2 1 GLY CA C 45.127 0.000 1 4 -1 2 SER H H 8.161 0.005 1 5 -1 2 SER HA H 4.418 0.010 1 6 -1 2 SER HB2 H 3.871 0.009 1 7 -1 2 SER C C 174.236 0.000 1 8 -1 2 SER CA C 58.057 0.000 1 9 -1 2 SER CB C 63.244 0.000 1 10 -1 2 SER N N 115.499 0.009 1 11 0 3 HIS H H 8.615 0.005 1 12 0 3 HIS HA H 4.684 0.004 1 13 0 3 HIS HB2 H 3.116 0.004 2 14 0 3 HIS HB3 H 3.210 0.001 2 15 0 3 HIS HD2 H 7.310 0.000 1 16 0 3 HIS C C 174.240 0.000 1 17 0 3 HIS CA C 55.160 0.000 1 18 0 3 HIS CB C 28.529 0.000 1 19 0 3 HIS N N 120.244 0.059 1 20 1 4 MET H H 8.324 0.002 1 21 1 4 MET HA H 4.403 0.010 1 22 1 4 MET HB2 H 1.910 0.005 2 23 1 4 MET HB3 H 2.008 0.024 2 24 1 4 MET HG2 H 2.477 0.021 2 25 1 4 MET HG3 H 2.514 0.016 2 26 1 4 MET C C 175.618 0.000 1 27 1 4 MET CA C 55.305 0.000 1 28 1 4 MET CB C 32.502 0.000 1 29 1 4 MET CG C 31.944 0.000 1 30 1 4 MET N N 121.655 0.040 1 31 2 5 ALA H H 8.297 0.006 1 32 2 5 ALA HA H 4.258 0.007 1 33 2 5 ALA HB H 1.348 0.038 1 34 2 5 ALA C C 177.068 0.000 1 35 2 5 ALA CA C 52.084 0.000 1 36 2 5 ALA CB C 18.582 0.000 1 37 2 5 ALA N N 125.140 0.000 1 38 3 6 ASN H H 8.291 0.002 1 39 3 6 ASN HA H 4.914 0.000 1 40 3 6 ASN HB2 H 2.778 0.014 2 41 3 6 ASN HB3 H 2.651 0.010 2 42 3 6 ASN HD21 H 7.559 0.002 1 43 3 6 ASN HD22 H 6.959 0.003 1 44 3 6 ASN C C 173.801 0.000 1 45 3 6 ASN CA C 50.826 0.000 1 46 3 6 ASN CB C 38.574 0.000 1 47 3 6 ASN N N 118.590 0.000 1 48 3 6 ASN ND2 N 112.503 0.007 1 49 4 7 PRO HA H 4.386 0.003 1 50 4 7 PRO HB2 H 2.203 0.019 2 51 4 7 PRO HB3 H 1.858 0.062 2 52 4 7 PRO HG2 H 1.950 0.032 2 53 4 7 PRO HG3 H 1.906 0.012 2 54 4 7 PRO HD2 H 3.766 0.000 1 55 4 7 PRO C C 176.703 0.000 1 56 4 7 PRO CA C 63.282 0.000 1 57 4 7 PRO CB C 31.482 0.000 1 58 4 7 PRO CG C 27.090 0.000 1 59 4 7 PRO CD C 50.615 0.000 1 60 5 8 ASN H H 8.266 0.002 1 61 5 8 ASN HA H 4.608 0.045 1 62 5 8 ASN HB2 H 2.690 0.045 2 63 5 8 ASN HB3 H 2.599 0.035 2 64 5 8 ASN HD21 H 7.495 0.005 1 65 5 8 ASN HD22 H 6.867 0.005 1 66 5 8 ASN C C 174.714 0.000 1 67 5 8 ASN CA C 53.032 0.000 1 68 5 8 ASN CB C 38.537 0.000 1 69 5 8 ASN N N 117.170 0.000 1 70 5 8 ASN ND2 N 112.742 0.044 1 71 6 9 PHE H H 7.886 0.015 1 72 6 9 PHE HA H 4.643 0.001 1 73 6 9 PHE HB2 H 3.004 0.000 1 74 6 9 PHE HB3 H 3.004 0.000 1 75 6 9 PHE C C 175.037 0.000 1 76 6 9 PHE CA C 57.090 0.000 1 77 6 9 PHE CB C 39.108 0.000 1 78 6 9 PHE N N 120.320 0.000 1 79 7 10 THR H H 8.006 0.003 1 80 7 10 THR HA H 4.488 0.000 1 81 7 10 THR HB H 4.530 0.000 1 82 7 10 THR HG2 H 1.674 0.052 1 83 7 10 THR C C 172.223 0.000 1 84 7 10 THR CA C 58.570 0.000 1 85 7 10 THR CB C 69.722 0.000 1 86 7 10 THR N N 120.010 0.000 1 87 8 11 PRO HA H 4.349 0.005 1 88 8 11 PRO C C 176.772 0.000 1 89 8 11 PRO CA C 62.717 0.000 1 90 8 11 PRO CB C 31.512 0.000 1 91 9 12 SER H H 8.380 0.004 1 92 9 12 SER HA H 4.507 0.023 1 93 9 12 SER HB2 H 3.900 0.023 1 94 9 12 SER C C 174.363 0.000 1 95 9 12 SER CA C 57.828 0.000 1 96 9 12 SER CB C 63.440 0.000 1 97 9 12 SER N N 115.973 0.000 1 98 10 13 TRP H H 8.309 0.002 1 99 10 13 TRP HA H 5.649 0.002 1 100 10 13 TRP HB2 H 3.930 0.000 2 101 10 13 TRP HB3 H 2.903 0.000 2 102 10 13 TRP HD1 H 6.836 0.009 1 103 10 13 TRP HE1 H 10.283 0.000 1 104 10 13 TRP HE3 H 7.111 0.000 1 105 10 13 TRP HZ2 H 7.420 0.000 1 106 10 13 TRP HZ3 H 7.221 0.000 1 107 10 13 TRP HH2 H 7.333 0.000 1 108 10 13 TRP C C 173.691 0.000 1 109 10 13 TRP CA C 53.870 0.000 1 110 10 13 TRP CB C 28.010 0.000 1 111 10 13 TRP N N 124.500 0.000 1 112 10 13 TRP NE1 N 128.150 0.000 1 113 11 14 PRO HA H 4.388 0.009 1 114 11 14 PRO C C 174.704 0.000 1 115 11 14 PRO CA C 63.514 0.000 1 116 11 14 PRO CB C 32.070 0.000 1 117 12 15 LEU H H 7.917 0.003 1 118 12 15 LEU HA H 5.125 0.039 1 119 12 15 LEU HB2 H 1.495 0.000 2 120 12 15 LEU HB3 H 1.451 0.001 2 121 12 15 LEU HG H 0.962 0.041 1 122 12 15 LEU HD1 H 0.833 0.035 2 123 12 15 LEU HD2 H 0.321 0.000 2 124 12 15 LEU C C 177.724 0.000 1 125 12 15 LEU CA C 54.283 0.000 1 126 12 15 LEU CB C 44.357 0.000 1 127 12 15 LEU CG C 27.609 0.000 1 128 12 15 LEU CD1 C 17.706 0.000 2 129 12 15 LEU CD2 C 21.095 0.000 2 130 12 15 LEU N N 119.190 0.000 1 131 13 16 TYR H H 9.502 0.024 1 132 13 16 TYR HA H 5.001 0.045 1 133 13 16 TYR HB2 H 2.358 0.061 1 134 13 16 TYR HD1 H 6.964 0.125 1 135 13 16 TYR HD2 H 6.964 0.125 1 136 13 16 TYR HE1 H 6.851 0.035 1 137 13 16 TYR HE2 H 6.851 0.035 1 138 13 16 TYR C C 173.711 0.000 1 139 13 16 TYR CA C 56.574 0.000 1 140 13 16 TYR CB C 42.775 0.000 1 141 13 16 TYR N N 121.620 0.000 1 142 14 17 LYS H H 9.199 0.001 1 143 14 17 LYS HA H 5.537 0.015 1 144 14 17 LYS HB2 H 1.112 0.007 1 145 14 17 LYS C C 176.384 0.000 1 146 14 17 LYS CA C 53.745 0.000 1 147 14 17 LYS CB C 35.289 0.000 1 148 14 17 LYS N N 116.230 0.000 1 149 15 18 ASP H H 8.347 0.002 1 150 15 18 ASP HA H 4.833 0.024 1 151 15 18 ASP HB2 H 2.874 0.030 2 152 15 18 ASP HB3 H 2.672 0.000 2 153 15 18 ASP C C 178.117 0.000 1 154 15 18 ASP CA C 51.019 0.000 1 155 15 18 ASP CB C 40.346 0.000 1 156 15 18 ASP N N 122.520 0.000 1 157 16 19 ALA H H 8.463 0.002 1 158 16 19 ALA HA H 3.969 0.003 1 159 16 19 ALA HB H 1.283 0.006 1 160 16 19 ALA C C 178.639 0.000 1 161 16 19 ALA CA C 54.075 0.000 1 162 16 19 ALA CB C 17.514 0.000 1 163 16 19 ALA N N 120.510 0.000 1 164 17 20 ASP H H 7.853 0.008 1 165 17 20 ASP HA H 4.715 0.002 1 166 17 20 ASP HB2 H 3.208 0.000 2 167 17 20 ASP HB3 H 2.742 0.019 2 168 17 20 ASP C C 175.856 0.000 1 169 17 20 ASP CA C 52.999 0.000 1 170 17 20 ASP CB C 39.465 0.000 1 171 17 20 ASP N N 115.110 0.000 1 172 18 21 GLY H H 8.011 0.005 1 173 18 21 GLY HA2 H 4.119 0.000 2 174 18 21 GLY HA3 H 3.300 0.007 2 175 18 21 GLY C C 173.279 0.000 1 176 18 21 GLY CA C 45.400 0.000 1 177 18 21 GLY N N 107.890 0.000 1 178 19 22 VAL H H 8.036 0.003 1 179 19 22 VAL HB H 2.174 0.085 1 180 19 22 VAL HG1 H 1.382 0.063 1 181 19 22 VAL HG2 H 0.908 0.004 1 182 19 22 VAL C C 175.633 0.000 1 183 19 22 VAL CA C 62.728 0.000 1 184 19 22 VAL CB C 31.062 0.000 1 185 19 22 VAL N N 123.037 0.000 1 186 20 23 TYR H H 8.477 0.000 1 187 20 23 TYR HA H 4.877 0.000 1 188 20 23 TYR HB2 H 3.092 0.072 2 189 20 23 TYR HB3 H 2.755 0.040 2 190 20 23 TYR HD1 H 6.733 0.000 1 191 20 23 TYR HD2 H 6.733 0.000 1 192 20 23 TYR HE1 H 6.965 0.032 1 193 20 23 TYR HE2 H 6.965 0.032 1 194 20 23 TYR C C 174.254 0.000 1 195 20 23 TYR CA C 53.001 0.000 1 196 20 23 TYR CB C 38.557 0.000 1 197 20 23 TYR N N 118.632 0.000 1 198 21 24 VAL H H 8.929 0.022 1 199 21 24 VAL HA H 3.940 0.000 1 200 21 24 VAL HB H 2.091 0.000 1 201 21 24 VAL C C 175.507 0.000 1 202 21 24 VAL CA C 58.957 0.000 1 203 21 24 VAL CB C 31.824 0.000 1 204 21 24 VAL N N 131.17 0.000 1 205 22 25 SER H H 8.008 0.004 1 206 22 25 SER HA H 4.226 0.000 1 207 22 25 SER HB2 H 3.900 0.057 2 208 22 25 SER HB3 H 4.083 0.000 2 209 22 25 SER C C 172.042 0.000 1 210 22 25 SER CA C 58.186 0.000 1 211 22 25 SER CB C 63.306 0.000 1 212 22 25 SER N N 115.330 0.000 1 213 23 26 ALA H H 8.648 0.009 1 214 23 26 ALA HA H 4.875 0.027 1 215 23 26 ALA HB H 0.704 0.005 1 216 23 26 ALA C C 174.730 0.000 1 217 23 26 ALA CA C 50.836 0.000 1 218 23 26 ALA CB C 23.306 0.000 1 219 23 26 ALA N N 117.637 0.000 1 220 24 27 LEU H H 8.249 0.023 1 221 24 27 LEU HA H 5.88 0.065 1 222 24 27 LEU HB2 H 1.236 0.003 2 223 24 27 LEU HB3 H 1.119 0.000 2 224 24 27 LEU HG H 1.495 0.001 1 225 24 27 LEU HD1 H -0.046 0.036 2 226 24 27 LEU HD2 H -1.922 0.004 2 227 24 27 LEU C C 174.546 0.000 1 228 24 27 LEU CA C 56.077 0.000 1 229 24 27 LEU CB C 41.336 0.000 1 230 24 27 LEU CG C 27.077 0.000 1 231 24 27 LEU CD1 C 22.726 0.000 2 232 24 27 LEU CD2 C 23.694 0.000 2 233 24 27 LEU N N 115.997 0.026 1 234 25 28 PRO HA H 4.611 0.056 1 235 25 28 PRO HD2 H 4.104 0.020 1 236 25 28 PRO C C 175.497 0.000 1 237 25 28 PRO CA C 61.717 0.000 1 238 25 28 PRO CB C 32.027 0.000 1 239 26 29 ILE H H 8.751 0.003 1 240 26 29 ILE HA H 4.746 0.079 1 241 26 29 ILE HB H 1.158 0.076 1 242 26 29 ILE HG12 H 1.723 0.018 1 243 26 29 ILE HG2 H 0.558 0.004 1 244 26 29 ILE HD1 H 0.134 0.069 1 245 26 29 ILE C C 177.234 0.000 1 246 26 29 ILE CA C 60.027 0.000 1 247 26 29 ILE CB C 38.645 0.000 1 248 26 29 ILE CG1 C 26.815 0.000 1 249 26 29 ILE CG2 C 21.639 0.000 1 250 26 29 ILE CD1 C 12.267 0.000 1 251 26 29 ILE N N 118.035 0.000 1 252 27 30 LYS H H 9.022 0.003 1 253 27 30 LYS HA H 4.300 0.010 1 254 27 30 LYS HB2 H 1.846 0.022 2 255 27 30 LYS HB3 H 1.785 0.000 2 256 27 30 LYS HG2 H 1.465 0.042 2 257 27 30 LYS HG3 H 1.468 0.042 2 258 27 30 LYS HD2 H 1.746 0.000 2 259 27 30 LYS HD3 H 1.583 0.049 2 260 27 30 LYS HE2 H 2.962 0.048 2 261 27 30 LYS HE3 H 2.969 0.056 2 262 27 30 LYS C C 175.011 0.000 1 263 27 30 LYS CA C 57.024 0.000 1 264 27 30 LYS CB C 31.996 0.000 1 265 27 30 LYS CG C 25.296 0.000 1 266 27 30 LYS CD C 29.103 0.000 1 267 27 30 LYS CE C 42.378 0.000 1 268 27 30 LYS N N 130.93 0.000 1 269 28 31 ALA H H 7.549 0.002 1 270 28 31 ALA HA H 4.307 0.000 1 271 28 31 ALA HB H 1.178 0.005 1 272 28 31 ALA C C 173.937 0.000 1 273 28 31 ALA CA C 51.131 0.000 1 274 28 31 ALA CB C 20.963 0.000 1 275 28 31 ALA N N 118.284 0.000 1 276 29 32 ILE H H 8.382 0.002 1 277 29 32 ILE HA H 4.309 0.002 1 278 29 32 ILE HB H 1.847 0.000 1 279 29 32 ILE HG12 H 1.133 0.049 2 280 29 32 ILE HG13 H 1.501 0.035 2 281 29 32 ILE HG2 H 0.955 0.035 1 282 29 32 ILE HD1 H 0.877 0.000 1 283 29 32 ILE C C 173.804 0.000 1 284 29 32 ILE CA C 60.234 0.000 1 285 29 32 ILE CB C 40.384 0.000 1 286 29 32 ILE CG2 C 21.514 0.000 1 287 29 32 ILE CD1 C 12.811 0.000 1 288 29 32 ILE N N 118.780 0.000 1 289 30 33 LYS H H 8.271 0.001 1 290 30 33 LYS HA H 4.605 0.036 1 291 30 33 LYS HB2 H 1.676 0.010 2 292 30 33 LYS HB3 H 1.773 0.000 2 293 30 33 LYS HE2 H 2.988 0.091 1 294 30 33 LYS C C 176.393 0.000 1 295 30 33 LYS CA C 53.395 0.000 1 296 30 33 LYS CB C 32.810 0.000 1 297 30 33 LYS CE C 41.639 0.000 1 298 30 33 LYS N N 126.720 0.000 1 299 31 34 TYR H H 8.958 0.003 1 300 31 34 TYR HA H 4.605 0.017 1 301 31 34 TYR HB2 H 2.730 0.000 2 302 31 34 TYR HB3 H 2.852 0.000 2 303 31 34 TYR HD1 H 7.066 0.007 1 304 31 34 TYR HD2 H 7.066 0.007 1 305 31 34 TYR HE1 H 6.549 0.012 1 306 31 34 TYR HE2 H 6.549 0.012 1 307 31 34 TYR C C 175.795 0.000 1 308 31 34 TYR CA C 59.062 0.000 1 309 31 34 TYR CB C 38.954 0.000 1 310 31 34 TYR N N 127.120 0.000 1 311 32 35 ALA H H 8.661 0.002 1 312 32 35 ALA HA H 4.752 0.016 1 313 32 35 ALA HB H 1.500 0.017 1 314 32 35 ALA C C 179.610 0.000 1 315 32 35 ALA CA C 50.148 0.000 1 316 32 35 ALA CB C 20.841 0.000 1 317 32 35 ALA N N 125.270 0.000 1 318 33 36 ASN H H 8.814 0.001 1 319 33 36 ASN HA H 4.547 0.069 1 320 33 36 ASN HB2 H 2.878 0.018 2 321 33 36 ASN HB3 H 3.113 0.000 2 322 33 36 ASN HD21 H 7.580 0.003 1 323 33 36 ASN HD22 H 6.905 0.005 1 324 33 36 ASN C C 175.579 0.000 1 325 33 36 ASN CA C 55.139 0.000 1 326 33 36 ASN CB C 37.541 0.000 1 327 33 36 ASN N N 118.840 0.000 1 328 33 36 ASN ND2 N 111.801 0.034 1 329 34 37 ASP H H 7.787 0.003 1 330 34 37 ASP HA H 4.593 0.000 1 331 34 37 ASP HB2 H 2.591 0.019 2 332 34 37 ASP HB3 H 2.755 0.002 2 333 34 37 ASP C C 176.758 0.000 1 334 34 37 ASP CA C 52.954 0.000 1 335 34 37 ASP CB C 39.441 0.000 1 336 34 37 ASP N N 116.186 0.000 1 337 35 38 GLY H H 7.876 0.003 1 338 35 38 GLY HA2 H 4.420 0.034 2 339 35 38 GLY HA3 H 3.833 0.061 2 340 35 38 GLY C C 174.734 0.000 1 341 35 38 GLY CA C 45.223 0.000 1 342 35 38 GLY N N 108.060 0.000 1 343 36 39 SER H H 8.620 0.007 1 344 36 39 SER HA H 5.447 0.056 1 345 36 39 SER HB2 H 3.234 0.010 1 346 36 39 SER C C 173.079 0.000 1 347 36 39 SER CA C 59.533 0.000 1 348 36 39 SER N N 112.255 0.102 1 349 37 40 ALA H H 9.431 0.029 1 350 37 40 ALA HA H 4.892 0.059 1 351 37 40 ALA HB H 1.533 0.000 1 352 37 40 ALA C C 173.872 0.000 1 353 37 40 ALA CA C 50.753 0.000 1 354 37 40 ALA CB C 21.418 0.000 1 355 37 40 ALA N N 126.577 0.000 1 356 38 41 ASN H H 8.242 0.013 1 357 38 41 ASN HA H 5.211 0.042 1 358 38 41 ASN HB2 H 2.147 0.020 2 359 38 41 ASN HB3 H 2.396 0.029 2 360 38 41 ASN HD21 H 7.212 0.005 1 361 38 41 ASN HD22 H 6.719 0.009 1 362 38 41 ASN C C 174.549 0.000 1 363 38 41 ASN CA C 51.639 0.000 1 364 38 41 ASN CB C 37.195 0.000 1 365 38 41 ASN N N 116.004 0.015 1 366 38 41 ASN ND2 N 110.766 0.011 1 367 39 42 ALA H H 8.906 0.018 1 368 39 42 ALA HA H 4.448 0.065 1 369 39 42 ALA HB H 1.125 0.079 1 370 39 42 ALA C C 174.663 0.000 1 371 39 42 ALA CA C 52.589 0.000 1 372 39 42 ALA CB C 19.448 0.000 1 373 39 42 ALA N N 125.732 0.021 1 374 40 43 GLU H H 8.370 0.004 1 375 40 43 GLU HA H 4.862 0.000 1 376 40 43 GLU HB2 H 1.827 0.015 1 377 40 43 GLU HB3 H 1.827 0.015 1 378 40 43 GLU C C 174.780 0.000 1 379 40 43 GLU CA C 52.807 0.000 1 380 40 43 GLU CB C 30.539 0.000 1 381 40 43 GLU N N 124.891 0.172 1 382 41 44 PHE H H 8.916 0.003 1 383 41 44 PHE HA H 4.239 0.058 1 384 41 44 PHE HB2 H 2.512 0.010 2 385 41 44 PHE HB3 H 3.226 0.023 2 386 41 44 PHE HD1 H 7.109 0.000 1 387 41 44 PHE HD2 H 7.109 0.000 1 388 41 44 PHE C C 175.225 0.000 1 389 41 44 PHE CA C 56.082 0.000 1 390 41 44 PHE CB C 42.748 0.000 1 391 41 44 PHE N N 121.020 0.000 1 392 42 45 ASP H H 9.042 0.003 1 393 42 45 ASP HA H 4.869 0.010 1 394 42 45 ASP HB2 H 2.815 0.002 2 395 42 45 ASP HB3 H 2.936 0.022 2 396 42 45 ASP C C 176.254 0.000 1 397 42 45 ASP CA C 53.850 0.000 1 398 42 45 ASP CB C 41.315 0.000 1 399 42 45 ASP N N 119.877 0.000 1 400 43 46 GLY H H 8.186 0.003 1 401 43 46 GLY HA2 H 4.475 0.000 2 402 43 46 GLY HA3 H 3.816 0.048 2 403 43 46 GLY C C 173.620 0.000 1 404 43 46 GLY CA C 44.124 0.000 1 405 43 46 GLY N N 108.706 0.016 1 406 44 47 PRO HA H 4.572 0.000 1 407 44 47 PRO HB2 H 1.741 0.000 2 408 44 47 PRO HB3 H 1.675 0.000 2 409 44 47 PRO HG2 H 1.326 0.000 2 410 44 47 PRO HG3 H 1.260 0.000 2 411 44 47 PRO HD2 H 3.078 0.000 1 412 44 47 PRO C C 174.874 0.000 1 413 44 47 PRO CA C 62.641 0.000 1 414 44 47 PRO CB C 28.970 0.000 1 415 44 47 PRO CG C 24.451 0.000 1 416 45 48 TYR H H 7.459 0.002 1 417 45 48 TYR HA H 4.561 0.031 1 418 45 48 TYR HB2 H 2.378 0.000 2 419 45 48 TYR HB3 H 2.296 0.000 2 420 45 48 TYR HD1 H 7.077 0.015 1 421 45 48 TYR HD2 H 7.077 0.015 1 422 45 48 TYR HE1 H 6.858 0.035 1 423 45 48 TYR HE2 H 6.858 0.035 1 424 45 48 TYR C C 175.674 0.000 1 425 45 48 TYR CA C 56.657 0.000 1 426 45 48 TYR CB C 40.421 0.000 1 427 45 48 TYR N N 120.290 0.000 1 428 46 49 ALA H H 8.509 0.000 1 429 46 49 ALA HA H 4.346 0.020 1 430 46 49 ALA HB H 1.546 0.011 1 431 46 49 ALA C C 177.075 0.000 1 432 46 49 ALA CA C 51.532 0.000 1 433 46 49 ALA CB C 18.934 0.000 1 434 46 49 ALA N N 127.230 0.000 1 435 47 50 ASP H H 8.374 0.005 1 436 47 50 ASP HA H 4.701 0.036 1 437 47 50 ASP HB2 H 2.579 0.000 1 438 47 50 ASP HB3 H 2.579 0.000 1 439 47 50 ASP C C 176.070 0.000 1 440 47 50 ASP CA C 53.801 0.000 1 441 47 50 ASP CB C 39.517 0.000 1 442 47 50 ASP N N 117.612 0.000 1 443 48 51 GLN H H 8.730 0.003 1 444 48 51 GLN HA H 4.934 0.026 1 445 48 51 GLN HB2 H 2.162 0.026 1 446 48 51 GLN HG2 H 2.557 0.038 1 447 48 51 GLN HE21 H 6.971 0.002 1 448 48 51 GLN HE22 H 6.880 0.002 1 449 48 51 GLN C C 174.198 0.000 1 450 48 51 GLN CA C 56.331 0.000 1 451 48 51 GLN CB C 31.979 0.000 1 452 48 51 GLN CG C 33.364 0.000 1 453 48 51 GLN N N 120.374 0.105 1 454 48 51 GLN NE2 N 114.104 0.062 1 455 49 52 TYR H H 8.069 0.003 1 456 49 52 TYR HA H 4.406 0.069 1 457 49 52 TYR HB2 H 1.704 0.000 2 458 49 52 TYR HB3 H 1.652 0.000 2 459 49 52 TYR C C 177.838 0.000 1 460 49 52 TYR CA C 55.030 0.000 1 461 49 52 TYR CB C 41.328 0.000 1 462 49 52 TYR N N 121.463 0.000 1 463 50 53 MET H H 8.167 0.003 1 464 50 53 MET HA H 4.287 0.024 1 465 50 53 MET C C 172.844 0.000 1 466 50 53 MET CA C 58.154 0.000 1 467 50 53 MET CB C 29.618 0.000 1 468 50 53 MET N N 115.880 0.000 1 469 51 54 SER H H 8.554 0.003 1 470 51 54 SER HA H 4.424 0.001 1 471 51 54 SER HB2 H 4.091 0.030 2 472 51 54 SER HB3 H 3.906 0.018 2 473 51 54 SER C C 173.517 0.000 1 474 51 54 SER CA C 56.986 0.000 1 475 51 54 SER CB C 64.202 0.000 1 476 51 54 SER N N 117.637 0.000 1 477 52 55 ALA H H 8.957 0.002 1 478 52 55 ALA HA H 4.570 0.000 1 479 52 55 ALA HB H 1.369 0.005 1 480 52 55 ALA C C 170.941 0.000 1 481 52 55 ALA CA C 54.858 0.000 1 482 52 55 ALA CB C 17.097 0.000 1 483 52 55 ALA N N 122.080 0.000 1 484 53 56 GLN H H 8.258 0.006 1 485 53 56 GLN HA H 4.107 0.049 1 486 53 56 GLN HB2 H 2.148 0.000 2 487 53 56 GLN HB3 H 2.029 0.060 2 488 53 56 GLN HG2 H 2.382 0.026 1 489 53 56 GLN HE21 H 7.396 0.001 1 490 53 56 GLN HE22 H 6.820 0.003 1 491 53 56 GLN C C 177.638 0.000 1 492 53 56 GLN CA C 58.600 0.000 1 493 53 56 GLN CB C 27.396 0.000 1 494 53 56 GLN CG C 33.564 0.000 1 495 53 56 GLN N N 116.693 0.000 1 496 53 56 GLN NE2 N 111.577 0.030 1 497 54 57 THR H H 7.640 0.005 1 498 54 57 THR HA H 3.639 0.023 1 499 54 57 THR HB H 4.101 0.004 1 500 54 57 THR HG2 H 0.863 0.000 1 501 54 57 THR C C 176.145 0.000 1 502 54 57 THR CA C 66.048 0.000 1 503 54 57 THR CB C 67.502 0.000 1 504 54 57 THR N N 118.870 0.000 1 505 55 58 VAL H H 8.403 0.005 1 506 55 58 VAL HA H 3.144 0.000 1 507 55 58 VAL HB H 2.101 0.004 1 508 55 58 VAL HG1 H 0.862 0.025 2 509 55 58 VAL HG2 H 0.135 0.089 2 510 55 58 VAL C C 178.466 0.000 1 511 55 58 VAL CA C 66.770 0.000 1 512 55 58 VAL CB C 31.114 0.000 1 513 55 58 VAL CG1 C 18.375 0.000 2 514 55 58 VAL CG2 C 21.609 0.000 2 515 55 58 VAL N N 121.160 0.000 1 516 56 59 ALA H H 7.725 0.003 1 517 56 59 ALA HA H 4.079 0.032 1 518 56 59 ALA HB H 1.440 0.000 1 519 56 59 ALA C C 179.384 0.000 1 520 56 59 ALA CA C 54.390 0.000 1 521 56 59 ALA CB C 17.588 0.000 1 522 56 59 ALA N N 120.520 0.000 1 523 57 60 VAL H H 7.618 0.007 1 524 57 60 VAL HA H 3.802 0.000 1 525 57 60 VAL HB H 1.842 0.000 1 526 57 60 VAL HG1 H 0.956 0.039 2 527 57 60 VAL HG2 H 0.655 0.018 2 528 57 60 VAL C C 178.307 0.000 1 529 57 60 VAL CA C 64.303 0.000 1 530 57 60 VAL CB C 31.599 0.000 1 531 57 60 VAL CG1 C 20.459 0.000 2 532 57 60 VAL CG2 C 22.091 0.000 2 533 57 60 VAL N N 115.140 0.000 1 534 58 61 PHE H H 8.224 0.007 1 535 58 61 PHE HA H 4.570 0.006 1 536 58 61 PHE HB2 H 2.745 0.031 2 537 58 61 PHE HB3 H 3.446 0.000 2 538 58 61 PHE C C 175.351 0.000 1 539 58 61 PHE CA C 57.639 0.000 1 540 58 61 PHE CB C 38.560 0.000 1 541 58 61 PHE N N 116.750 0.000 1 542 59 62 LYS H H 8.174 0.005 1 543 59 62 LYS HA H 3.911 0.000 1 544 59 62 LYS HB2 H 1.940 0.000 2 545 59 62 LYS HB3 H 2.125 0.000 2 546 59 62 LYS HG2 H 1.294 0.000 2 547 59 62 LYS HG3 H 1.674 0.000 2 548 59 62 LYS C C 173.360 0.000 1 549 59 62 LYS CA C 55.843 0.000 1 550 59 62 LYS CB C 29.305 0.000 1 551 59 62 LYS N N 112.283 0.000 1 552 60 63 PRO C C 175.203 0.000 1 553 60 63 PRO CA C 62.236 0.000 1 554 60 63 PRO CB C 31.581 0.000 1 555 61 64 GLU H H 7.270 0.001 1 556 61 64 GLU HA H 4.550 0.017 1 557 61 64 GLU HB2 H 1.820 0.036 1 558 61 64 GLU HG2 H 2.386 0.065 1 559 61 64 GLU C C 175.705 0.000 1 560 61 64 GLU CA C 52.951 0.000 1 561 61 64 GLU CB C 32.493 0.000 1 562 61 64 GLU N N 115.053 0.000 1 563 62 65 VAL H H 8.461 0.007 1 564 62 65 VAL HA H 3.170 0.018 1 565 62 65 VAL HB H 2.072 0.003 1 566 62 65 VAL HG1 H 0.898 0.012 1 567 62 65 VAL C C 177.488 0.000 1 568 62 65 VAL CA C 65.183 0.000 1 569 62 65 VAL CB C 30.781 0.000 1 570 62 65 VAL N N 120.930 0.000 1 571 63 66 GLY H H 8.925 0.006 1 572 63 66 GLY HA2 H 3.422 0.008 2 573 63 66 GLY HA3 H 4.349 0.013 2 574 63 66 GLY C C 174.393 0.000 1 575 63 66 GLY CA C 44.559 0.000 1 576 63 66 GLY N N 117.505 0.013 1 577 64 67 GLY H H 7.899 0.003 1 578 64 67 GLY HA2 H 4.193 0.032 2 579 64 67 GLY HA3 H 4.262 0.021 2 580 64 67 GLY C C 170.972 0.000 1 581 64 67 GLY CA C 44.117 0.000 1 582 64 67 GLY N N 103.953 0.000 1 583 65 68 TYR H H 8.412 0.004 1 584 65 68 TYR HA H 4.702 0.004 1 585 65 68 TYR HB2 H 2.552 0.000 2 586 65 68 TYR HB3 H 3.613 0.047 2 587 65 68 TYR HD1 H 6.092 0.040 1 588 65 68 TYR HD2 H 6.092 0.040 1 589 65 68 TYR HE1 H 5.836 0.054 1 590 65 68 TYR HE2 H 5.836 0.054 1 591 65 68 TYR C C 175.946 0.000 1 592 65 68 TYR CA C 57.214 0.000 1 593 65 68 TYR CB C 39.033 0.000 1 594 65 68 TYR N N 115.282 0.127 1 595 66 69 LEU H H 7.995 0.018 1 596 66 69 LEU HA H 5.236 0.058 1 597 66 69 LEU HB2 H 1.635 0.014 2 598 66 69 LEU HB3 H 1.795 0.000 2 599 66 69 LEU HD1 H 1.088 0.066 2 600 66 69 LEU HD2 H 0.967 0.000 2 601 66 69 LEU C C 175.779 0.000 1 602 66 69 LEU CA C 58.665 0.000 1 603 66 69 LEU CB C 45.032 0.000 1 604 66 69 LEU N N 120.333 0.169 1 605 67 70 PHE H H 8.936 0.005 1 606 67 70 PHE HA H 5.977 0.042 1 607 67 70 PHE HB2 H 2.118 0.000 2 608 67 70 PHE HB3 H 3.823 0.042 2 609 67 70 PHE HD1 H 6.596 0.021 1 610 67 70 PHE HD2 H 6.596 0.021 1 611 67 70 PHE C C 172.668 0.000 1 612 67 70 PHE CA C 55.267 0.000 1 613 67 70 PHE CB C 41.986 0.000 1 614 67 70 PHE N N 116.140 0.000 1 615 68 71 ARG H H 9.195 0.002 1 616 68 71 ARG HA H 5.394 0.034 1 617 68 71 ARG HB2 H 2.139 0.000 2 618 68 71 ARG HB3 H 2.008 0.062 2 619 68 71 ARG HG2 H 1.769 0.000 2 620 68 71 ARG HG3 H 1.930 0.051 2 621 68 71 ARG HD2 H 3.200 0.000 1 622 68 71 ARG C C 177.715 0.000 1 623 68 71 ARG CA C 52.895 0.000 1 624 68 71 ARG CB C 31.990 0.000 1 625 68 71 ARG CG C 30.336 0.000 1 626 68 71 ARG CD C 43.551 0.000 1 627 68 71 ARG N N 117.753 0.000 1 628 69 72 SER H H 8.749 0.003 1 629 69 72 SER HA H 4.813 0.007 1 630 69 72 SER HB2 H 4.061 0.082 2 631 69 72 SER HB3 H 4.056 0.067 2 632 69 72 SER C C 176.189 0.000 1 633 69 72 SER CA C 56.351 0.000 1 634 69 72 SER CB C 65.497 0.000 1 635 69 72 SER N N 118.080 0.000 1 636 70 73 GLN H H 9.487 0.002 1 637 70 73 GLN HA H 3.996 0.017 1 638 70 73 GLN HB2 H 1.860 0.000 1 639 70 73 GLN HE21 H 6.407 0.000 1 640 70 73 GLN HE22 H 6.305 0.001 1 641 70 73 GLN C C 175.947 0.000 1 642 70 73 GLN CA C 57.674 0.000 1 643 70 73 GLN CB C 27.568 0.000 1 644 70 73 GLN N N 120.271 0.029 1 645 70 73 GLN NE2 N 112.743 0.028 1 646 71 74 TYR H H 7.599 0.008 1 647 71 74 TYR HA H 4.704 0.020 1 648 71 74 TYR HB2 H 2.665 0.000 1 649 71 74 TYR HB3 H 2.665 0.000 1 650 71 74 TYR C C 176.353 0.000 1 651 71 74 TYR CA C 56.664 0.000 1 652 71 74 TYR CB C 37.297 0.000 1 653 71 74 TYR N N 116.268 0.087 1 654 72 75 GLY H H 7.912 0.006 1 655 72 75 GLY HA2 H 4.036 0.000 2 656 72 75 GLY HA3 H 3.366 0.038 2 657 72 75 GLY C C 174.076 0.000 1 658 72 75 GLY CA C 45.026 0.000 1 659 72 75 GLY N N 107.904 0.111 1 660 73 76 GLU H H 7.392 0.009 1 661 73 76 GLU HA H 4.224 0.000 1 662 73 76 GLU HB2 H 1.931 0.000 2 663 73 76 GLU HB3 H 1.914 0.022 2 664 73 76 GLU HG2 H 2.279 0.000 2 665 73 76 GLU HG3 H 2.407 0.000 2 666 73 76 GLU C C 174.703 0.000 1 667 73 76 GLU CA C 55.459 0.000 1 668 73 76 GLU CB C 29.659 0.000 1 669 73 76 GLU CG C 34.193 0.000 1 670 73 76 GLU N N 120.750 0.000 1 671 74 77 LEU H H 8.405 0.022 1 672 74 77 LEU HA H 4.588 0.058 1 673 74 77 LEU HB2 H 1.991 0.000 2 674 74 77 LEU HB3 H 1.876 0.000 2 675 74 77 LEU HG H 1.493 0.061 1 676 74 77 LEU HD1 H 0.489 0.063 2 677 74 77 LEU HD2 H 1.176 0.029 2 678 74 77 LEU C C 174.396 0.000 1 679 74 77 LEU CA C 54.396 0.000 1 680 74 77 LEU CB C 41.969 0.000 1 681 74 77 LEU CG C 28.782 0.000 1 682 74 77 LEU CD1 C 25.446 0.000 1 683 74 77 LEU N N 126.100 0.000 1 684 75 78 LEU H H 9.005 0.001 1 685 75 78 LEU HA H 4.233 0.001 1 686 75 78 LEU HB2 H 1.343 0.038 1 687 75 78 LEU HG H 1.388 0.001 1 688 75 78 LEU HD1 H 1.403 0.014 2 689 75 78 LEU HD2 H 0.737 0.005 2 690 75 78 LEU C C 173.073 0.000 1 691 75 78 LEU CA C 53.221 0.000 1 692 75 78 LEU CB C 44.522 0.000 1 693 75 78 LEU CG C 25.179 0.000 1 694 75 78 LEU CD1 C 19.213 0.000 1 695 75 78 LEU N N 128.807 0.000 1 696 76 79 TYR H H 6.076 0.048 1 697 76 79 TYR HA H 5.493 0.036 1 698 76 79 TYR HB2 H 3.111 0.000 2 699 76 79 TYR HB3 H 2.800 0.011 2 700 76 79 TYR HD1 H 6.838 0.000 1 701 76 79 TYR HD2 H 6.838 0.000 1 702 76 79 TYR C C 175.025 0.000 1 703 76 79 TYR CA C 55.337 0.000 1 704 76 79 TYR CB C 41.662 0.000 1 705 76 79 TYR N N 115.560 0.098 1 706 77 80 MET H H 8.193 0.003 1 707 77 80 MET HA H 4.223 0.067 1 708 77 80 MET HB2 H 2.440 0.000 2 709 77 80 MET HB3 H 2.463 0.000 2 710 77 80 MET HE H 2.099 0.020 1 711 77 80 MET C C 172.571 0.000 1 712 77 80 MET CA C 54.889 0.000 1 713 77 80 MET CB C 38.547 0.000 1 714 77 80 MET N N 127.440 0.000 1 715 78 81 SER H H 8.449 0.003 1 716 78 81 SER HA H 4.469 0.000 1 717 78 81 SER HB2 H 3.903 0.000 2 718 78 81 SER HB3 H 3.854 0.000 2 719 78 81 SER C C 173.168 0.000 1 720 78 81 SER CA C 57.358 0.000 1 721 78 81 SER CB C 63.931 0.000 1 722 78 81 SER N N 116.690 0.000 1 723 79 82 LYS H H 8.989 0.003 1 724 79 82 LYS HA H 4.279 0.000 1 725 79 82 LYS HB2 H 2.037 0.065 2 726 79 82 LYS HB3 H 1.973 0.077 2 727 79 82 LYS HG2 H 1.108 0.000 2 728 79 82 LYS HG3 H 1.734 0.008 2 729 79 82 LYS C C 178.359 0.000 1 730 79 82 LYS CA C 60.555 0.000 1 731 79 82 LYS CB C 32.088 0.000 1 732 79 82 LYS CG C 27.247 0.000 1 733 79 82 LYS N N 121.540 0.000 1 734 80 83 THR H H 8.080 0.008 1 735 80 83 THR HA H 3.940 0.000 1 736 80 83 THR HB H 4.057 0.002 1 737 80 83 THR HG2 H 1.239 0.004 1 738 80 83 THR C C 177.335 0.000 1 739 80 83 THR CA C 64.701 0.000 1 740 80 83 THR CB C 68.192 0.000 1 741 80 83 THR N N 108.410 0.000 1 742 81 84 ALA H H 7.486 0.004 1 743 81 84 ALA HA H 4.082 0.011 1 744 81 84 ALA HB H 1.408 0.007 1 745 81 84 ALA C C 179.705 0.000 1 746 81 84 ALA CA C 54.295 0.000 1 747 81 84 ALA CB C 17.602 0.000 1 748 81 84 ALA N N 124.120 0.000 1 749 82 85 PHE H H 8.926 0.006 1 750 82 85 PHE HA H 4.904 0.004 1 751 82 85 PHE HB2 H 2.478 0.006 2 752 82 85 PHE HB3 H 2.870 0.000 2 753 82 85 PHE C C 178.112 0.000 1 754 82 85 PHE CA C 62.282 0.000 1 755 82 85 PHE N N 120.357 0.042 1 756 83 86 GLU H H 8.101 0.002 1 757 83 86 GLU HA H 3.958 0.000 1 758 83 86 GLU HB2 H 2.278 0.000 1 759 83 86 GLU HB3 H 2.278 0.000 1 760 83 86 GLU HG2 H 2.620 0.000 2 761 83 86 GLU HG3 H 2.472 0.002 2 762 83 86 GLU C C 177.691 0.000 1 763 83 86 GLU CA C 57.449 0.000 1 764 83 86 GLU CB C 27.778 0.000 1 765 83 86 GLU CG C 34.568 0.000 1 766 83 86 GLU N N 114.163 0.000 1 767 84 87 ALA H H 7.235 0.002 1 768 84 87 ALA HA H 4.223 0.000 1 769 84 87 ALA HB H 1.357 0.001 1 770 84 87 ALA C C 178.301 0.000 1 771 84 87 ALA CA C 52.869 0.000 1 772 84 87 ALA CB C 18.452 0.000 1 773 84 87 ALA N N 117.940 0.000 1 774 85 88 ASN H H 7.136 0.002 1 775 85 88 ASN HA H 4.452 0.039 1 776 85 88 ASN HB2 H 2.215 0.052 2 777 85 88 ASN HB3 H 1.843 0.003 2 778 85 88 ASN HD21 H 7.565 0.072 1 779 85 88 ASN HD22 H 6.836 0.009 1 780 85 88 ASN C C 173.898 0.000 1 781 85 88 ASN CA C 54.170 0.000 1 782 85 88 ASN CB C 42.195 0.000 1 783 85 88 ASN N N 114.470 0.000 1 784 85 88 ASN ND2 N 112.296 0.038 1 785 86 89 TYR H H 7.823 0.006 1 786 86 89 TYR HA H 4.497 0.025 1 787 86 89 TYR HB2 H 3.171 0.030 1 788 86 89 TYR HD1 H 6.838 0.005 1 789 86 89 TYR HD2 H 6.838 0.005 1 790 86 89 TYR HE1 H 5.982 0.042 1 791 86 89 TYR HE2 H 5.982 0.042 1 792 86 89 TYR C C 174.861 0.000 1 793 86 89 TYR CA C 57.214 0.000 1 794 86 89 TYR CB C 39.621 0.000 1 795 86 89 TYR N N 117.490 0.000 1 796 87 90 THR H H 8.581 0.003 1 797 87 90 THR HA H 4.642 0.000 1 798 87 90 THR HB H 4.483 0.000 1 799 87 90 THR HG2 H 1.141 0.026 1 800 87 90 THR C C 174.279 0.000 1 801 87 90 THR CA C 59.895 0.000 1 802 87 90 THR CB C 71.165 0.000 1 803 87 90 THR CG2 C 21.430 0.000 1 804 87 90 THR N N 113.180 0.000 1 805 88 91 SER H H 8.946 0.003 1 806 88 91 SER HA H 5.007 0.039 1 807 88 91 SER HB2 H 3.674 0.004 2 808 88 91 SER HB3 H 3.812 0.000 2 809 88 91 SER C C 175.006 0.000 1 810 88 91 SER CA C 59.492 0.000 1 811 88 91 SER CB C 62.763 0.000 1 812 88 91 SER N N 119.783 0.000 1 813 89 92 ALA H H 8.297 0.005 1 814 89 92 ALA HA H 4.484 0.008 1 815 89 92 ALA HB H 1.257 0.000 1 816 89 92 ALA C C 176.868 0.000 1 817 89 92 ALA CA C 51.450 0.000 1 818 89 92 ALA CB C 19.144 0.000 1 819 89 92 ALA N N 128.480 0.000 1 820 90 93 SER H H 8.016 0.006 1 821 90 93 SER HA H 4.435 0.000 1 822 90 93 SER HB2 H 3.863 0.000 1 823 90 93 SER HB3 H 3.863 0.000 1 824 90 93 SER C C 175.015 0.000 1 825 90 93 SER CA C 58.124 0.000 1 826 90 93 SER CB C 63.251 0.000 1 827 90 93 SER N N 114.160 0.000 1 828 91 94 GLY H H 8.316 0.002 1 829 91 94 GLY HA2 H 3.974 0.008 1 830 91 94 GLY C C 174.212 0.000 1 831 91 94 GLY CA C 45.018 0.000 1 832 91 94 GLY N N 110.173 0.051 1 833 92 95 SER H H 8.149 0.000 1 834 92 95 SER HA H 4.466 0.000 1 835 92 95 SER HB2 H 3.918 0.000 2 836 92 95 SER HB3 H 3.854 0.000 2 837 92 95 SER C C 174.690 0.000 1 838 92 95 SER CA C 58.130 0.000 1 839 92 95 SER CB C 63.246 0.000 1 840 92 95 SER N N 115.570 0.000 1 841 93 96 VAL H H 8.046 0.002 1 842 93 96 VAL HA H 4.113 0.024 1 843 93 96 VAL HB H 2.049 0.000 1 844 93 96 VAL HG1 H 0.862 0.000 2 845 93 96 VAL HG2 H 0.693 0.000 2 846 93 96 VAL C C 176.126 0.000 1 847 93 96 VAL CA C 61.966 0.000 1 848 93 96 VAL CB C 32.012 0.000 1 849 93 96 VAL CG1 C 21.025 0.000 2 850 93 96 VAL CG2 C 21.087 0.000 2 851 93 96 VAL N N 121.250 0.000 1 852 94 97 ALA H H 8.224 0.001 1 853 94 97 ALA HA H 4.232 0.000 1 854 94 97 ALA HB H 1.314 0.001 1 855 94 97 ALA C C 177.666 0.000 1 856 94 97 ALA CA C 52.386 0.000 1 857 94 97 ALA CB C 18.497 0.000 1 858 94 97 ALA N N 126.510 0.000 1 859 95 98 ASN H H 8.199 0.002 1 860 95 98 ASN HA H 4.643 0.029 1 861 95 98 ASN HB2 H 2.783 0.004 1 862 95 98 ASN HB3 H 2.783 0.004 1 863 95 98 ASN HD21 H 7.556 0.039 1 864 95 98 ASN HD22 H 6.857 0.047 1 865 95 98 ASN C C 175.178 0.000 1 866 95 98 ASN CA C 52.979 0.000 1 867 95 98 ASN CB C 38.518 0.000 1 868 95 98 ASN N N 117.400 0.000 1 869 95 98 ASN ND2 N 111.418 0.176 1 870 96 99 ALA H H 8.164 0.001 1 871 96 99 ALA HA H 4.228 0.000 1 872 96 99 ALA HB H 1.360 0.000 1 873 96 99 ALA C C 178.005 0.000 1 874 96 99 ALA CA C 52.603 0.000 1 875 96 99 ALA CB C 18.493 0.000 1 876 96 99 ALA N N 123.800 0.000 1 877 97 100 GLU H H 8.271 0.001 1 878 97 100 GLU HA H 4.390 0.000 1 879 97 100 GLU HB2 H 2.003 0.000 2 880 97 100 GLU HB3 H 1.904 0.000 2 881 97 100 GLU HG2 H 2.394 0.012 2 882 97 100 GLU HG3 H 2.407 0.020 2 883 97 100 GLU C C 176.758 0.000 1 884 97 100 GLU CA C 56.060 0.000 1 885 97 100 GLU CB C 28.467 0.000 1 886 97 100 GLU CG C 33.773 0.000 1 887 97 100 GLU N N 118.560 0.000 1 888 98 101 THR H H 7.939 0.001 1 889 98 101 THR HA H 4.258 0.000 1 890 98 101 THR HB H 3.548 0.000 1 891 98 101 THR HG2 H 0.915 0.000 1 892 98 101 THR C C 174.750 0.000 1 893 98 101 THR CA C 61.636 0.000 1 894 98 101 THR CB C 69.313 0.000 1 895 98 101 THR CG2 C 21.139 0.000 1 896 98 101 THR N N 113.940 0.000 1 897 99 102 ALA H H 8.179 0.001 1 898 99 102 ALA HA H 4.246 0.011 1 899 99 102 ALA HB H 1.369 0.000 1 900 99 102 ALA C C 177.836 0.000 1 901 99 102 ALA CA C 52.795 0.000 1 902 99 102 ALA CB C 18.494 0.000 1 903 99 102 ALA N N 125.200 0.000 1 904 100 103 ASP H H 8.228 0.000 1 905 100 103 ASP HA H 4.543 0.000 1 906 100 103 ASP HB2 H 2.727 0.003 1 907 100 103 ASP HB3 H 2.727 0.003 1 908 100 103 ASP C C 176.133 0.000 1 909 100 103 ASP CA C 53.909 0.000 1 910 100 103 ASP CB C 39.214 0.000 1 911 100 103 ASP N N 117.960 0.000 1 912 101 104 LYS H H 8.065 0.003 1 913 101 104 LYS HA H 4.247 0.000 1 914 101 104 LYS HB2 H 1.762 0.014 2 915 101 104 LYS HB3 H 1.804 0.028 2 916 101 104 LYS HG2 H 1.455 0.039 1 917 101 104 LYS HD2 H 1.675 0.000 1 918 101 104 LYS HE2 H 3.001 0.000 1 919 101 104 LYS C C 176.223 0.000 1 920 101 104 LYS CA C 56.284 0.000 1 921 101 104 LYS CB C 31.941 0.000 1 922 101 104 LYS CG C 24.984 0.000 1 923 101 104 LYS CD C 28.856 0.000 1 924 101 104 LYS CE C 41.973 0.000 1 925 101 104 LYS N N 120.779 0.002 1 926 102 105 LEU H H 8.165 0.000 1 927 102 105 LEU HA H 4.262 0.000 1 928 102 105 LEU C C 177.796 0.000 1 929 102 105 LEU CA C 55.014 0.000 1 930 102 105 LEU CB C 41.350 0.000 1 931 102 105 LEU N N 115.526 0.000 1 932 103 106 SER H H 8.015 0.002 1 933 103 106 SER HA H 4.455 0.026 1 934 103 106 SER HB2 H 3.878 0.029 1 935 103 106 SER HB3 H 3.878 0.029 1 936 103 106 SER C C 175.190 0.000 1 937 103 106 SER CA C 58.477 0.000 1 938 103 106 SER CB C 63.024 0.000 1 939 103 106 SER N N 114.180 0.000 1 940 104 107 THR H H 8.010 0.005 1 941 104 107 THR HA H 4.269 0.011 1 942 104 107 THR HB H 4.134 0.000 1 943 104 107 THR HG2 H 1.237 0.020 1 944 104 107 THR C C 174.543 0.000 1 945 104 107 THR CA C 61.458 0.000 1 946 104 107 THR CB C 69.306 0.000 1 947 104 107 THR CG2 C 21.204 0.000 1 948 104 107 THR N N 115.003 0.000 1 949 105 108 ALA H H 8.092 0.000 1 950 105 108 ALA HA H 4.286 0.005 1 951 105 108 ALA HB H 1.346 0.000 1 952 105 108 ALA C C 177.792 0.000 1 953 105 108 ALA CA C 52.511 0.000 1 954 105 108 ALA CB C 18.608 0.000 1 955 105 108 ALA N N 125.590 0.000 1 956 106 109 ARG H H 8.158 0.005 1 957 106 109 ARG HA H 4.348 0.000 1 958 106 109 ARG HB2 H 1.791 0.000 2 959 106 109 ARG HB3 H 1.839 0.000 2 960 106 109 ARG HG2 H 1.668 0.000 2 961 106 109 ARG HG3 H 1.612 0.025 2 962 106 109 ARG HD2 H 3.208 0.000 1 963 106 109 ARG HD3 H 3.208 0.000 1 964 106 109 ARG C C 176.543 0.000 1 965 106 109 ARG CA C 55.789 0.000 1 966 106 109 ARG CB C 30.148 0.000 1 967 106 109 ARG CG C 27.133 0.000 1 968 106 109 ARG CD C 43.315 0.000 1 969 106 109 ARG N N 119.730 0.000 1 970 107 110 THR H H 8.090 0.001 1 971 107 110 THR HA H 4.282 0.000 1 972 107 110 THR HB H 4.134 0.000 1 973 107 110 THR HG2 H 0.919 0.000 1 974 107 110 THR C C 174.538 0.000 1 975 107 110 THR CA C 61.832 0.000 1 976 107 110 THR CB C 69.307 0.000 1 977 107 110 THR CG2 C 20.506 0.000 1 978 107 110 THR N N 115.660 0.000 1 979 108 111 ILE H H 8.145 0.000 1 980 108 111 ILE HA H 4.200 0.029 1 981 108 111 ILE HB H 1.836 0.000 1 982 108 111 ILE HG12 H 0.918 0.000 1 983 108 111 ILE HD1 H 0.794 0.000 1 984 108 111 ILE C C 176.255 0.000 1 985 108 111 ILE CA C 60.914 0.000 1 986 108 111 ILE CB C 38.067 0.000 1 987 108 111 ILE CG1 C 28.321 0.000 1 988 108 111 ILE CG2 C 18.510 0.000 1 989 108 111 ILE CD1 C 13.742 0.000 1 990 108 111 ILE N N 123.300 0.000 1 991 109 112 THR H H 8.168 0.000 1 992 109 112 THR HA H 4.319 0.000 1 993 109 112 THR HB H 4.075 0.037 1 994 109 112 THR HG2 H 1.260 0.000 1 995 109 112 THR C C 174.530 0.000 1 996 109 112 THR CA C 61.290 0.000 1 997 109 112 THR CB C 69.350 0.000 1 998 109 112 THR N N 118.660 0.000 1 999 110 113 LEU H H 8.311 0.006 1 1000 110 113 LEU HA H 4.425 0.000 1 1001 110 113 LEU HB2 H 1.682 0.000 2 1002 110 113 LEU HB3 H 1.624 0.012 2 1003 110 113 LEU HG H 1.638 0.001 1 1004 110 113 LEU HD1 H 0.919 0.000 2 1005 110 113 LEU HD2 H 0.859 0.000 2 1006 110 113 LEU C C 177.522 0.000 1 1007 110 113 LEU CA C 54.850 0.000 1 1008 110 113 LEU CB C 42.418 0.000 1 1009 110 113 LEU CG C 27.217 0.000 1 1010 110 113 LEU CD1 C 25.105 0.000 2 1011 110 113 LEU CD2 C 23.339 0.000 2 1012 110 113 LEU N N 124.702 0.231 1 1013 111 114 THR H H 8.024 0.000 1 1014 111 114 THR HA H 4.323 0.000 1 1015 111 114 THR HB H 4.235 0.000 1 1016 111 114 THR HG2 H 1.196 0.000 1 1017 111 114 THR C C 175.163 0.000 1 1018 111 114 THR CA C 61.472 0.000 1 1019 111 114 THR CB C 69.340 0.000 1 1020 111 114 THR CG2 C 21.212 0.000 1 1021 111 114 THR N N 113.800 0.000 1 1022 112 115 GLY H H 8.272 0.001 1 1023 112 115 GLY HA2 H 3.928 0.008 2 1024 112 115 GLY HA3 H 3.936 0.000 2 1025 112 115 GLY C C 173.777 0.000 1 1026 112 115 GLY CA C 45.026 0.000 1 1027 112 115 GLY N N 110.800 0.000 1 1028 113 116 ALA H H 8.025 0.010 1 1029 113 116 ALA HA H 4.362 0.028 1 1030 113 116 ALA HB H 1.348 0.000 1 1031 113 116 ALA C C 177.886 0.000 1 1032 113 116 ALA CA C 52.082 0.000 1 1033 113 116 ALA CB C 18.784 0.000 1 1034 113 116 ALA N N 123.188 0.107 1 1035 114 117 VAL H H 8.108 0.000 1 1036 114 117 VAL HA H 4.231 0.000 1 1037 114 117 VAL HB H 2.120 0.000 1 1038 114 117 VAL HG1 H 0.962 0.000 2 1039 114 117 VAL HG2 H 0.932 0.000 2 1040 114 117 VAL C C 176.581 0.000 1 1041 114 117 VAL CA C 61.860 0.000 1 1042 114 117 VAL CB C 32.003 0.000 1 1043 114 117 VAL CG1 C 21.139 0.000 2 1044 114 117 VAL CG2 C 21.247 0.000 2 1045 114 117 VAL N N 118.930 0.000 1 1046 115 118 THR H H 8.135 0.000 1 1047 115 118 THR HA H 4.330 0.000 1 1048 115 118 THR HB H 4.235 0.000 1 1049 115 118 THR HG2 H 1.196 0.000 1 1050 115 118 THR C C 175.175 0.000 1 1051 115 118 THR CA C 61.438 0.000 1 1052 115 118 THR CB C 69.516 0.000 1 1053 115 118 THR CG2 C 21.368 0.000 1 1054 115 118 THR N N 117.056 0.000 1 1055 116 119 GLY H H 8.321 0.002 1 1056 116 119 GLY HA2 H 3.996 0.000 1 1057 116 119 GLY HA3 H 3.996 0.000 1 1058 116 119 GLY C C 173.923 0.000 1 1059 116 119 GLY CA C 43.158 0.000 1 1060 116 119 GLY N N 110.883 0.066 1 1061 117 120 SER H H 8.560 0.001 1 1062 117 120 SER HA H 4.674 0.000 1 1063 117 120 SER HB2 H 4.480 0.000 2 1064 117 120 SER HB3 H 3.860 0.000 2 1065 117 120 SER C C 174.375 0.000 1 1066 117 120 SER CA C 57.776 0.000 1 1067 117 120 SER CB C 63.333 0.000 1 1068 117 120 SER N N 115.027 0.000 1 1069 118 121 ALA H H 8.309 0.000 1 1070 118 121 ALA HA H 4.316 0.000 1 1071 118 121 ALA HB H 1.321 0.000 1 1072 118 121 ALA C C 177.675 0.000 1 1073 118 121 ALA CA C 52.392 0.000 1 1074 118 121 ALA CB C 18.499 0.000 1 1075 118 121 ALA N N 125.640 0.000 1 1076 119 122 SER H H 8.079 0.001 1 1077 119 122 SER HA H 4.376 0.000 1 1078 119 122 SER HB2 H 3.701 0.000 1 1079 119 122 SER HB3 H 3.701 0.000 1 1080 119 122 SER C C 174.377 0.000 1 1081 119 122 SER CA C 57.886 0.000 1 1082 119 122 SER CB C 63.250 0.000 1 1083 119 122 SER N N 113.963 0.000 1 1084 120 123 PHE H H 8.135 0.001 1 1085 120 123 PHE HA H 4.673 0.000 1 1086 120 123 PHE HB2 H 3.113 0.000 2 1087 120 123 PHE HB3 H 3.118 0.000 2 1088 120 123 PHE HD1 H 7.268 0.003 1 1089 120 123 PHE HD2 H 7.268 0.003 1 1090 120 123 PHE C C 175.624 0.000 1 1091 120 123 PHE CA C 57.430 0.000 1 1092 120 123 PHE CB C 39.006 0.000 1 1093 120 123 PHE N N 121.687 0.113 1 1094 121 124 ASP H H 8.242 0.000 1 1095 121 124 ASP HA H 4.618 0.000 1 1096 121 124 ASP HB2 H 2.741 0.000 2 1097 121 124 ASP HB3 H 2.764 0.000 2 1098 121 124 ASP C C 176.113 0.000 1 1099 121 124 ASP CA C 53.220 0.000 1 1100 121 124 ASP CB C 39.460 0.000 1 1101 121 124 ASP N N 121.563 0.000 1 1102 122 125 GLY H H 7.880 0.001 1 1103 122 125 GLY HA2 H 3.891 0.000 1 1104 122 125 GLY HA3 H 3.891 0.000 1 1105 122 125 GLY C C 174.551 0.000 1 1106 122 125 GLY CA C 45.487 0.000 1 1107 122 125 GLY N N 108.933 0.000 1 1108 123 126 SER H H 8.109 0.000 1 1109 123 126 SER HA H 4.389 0.000 1 1110 123 126 SER HB2 H 3.860 0.000 2 1111 123 126 SER HB3 H 3.925 0.000 2 1112 123 126 SER C C 174.421 0.000 1 1113 123 126 SER CA C 58.161 0.000 1 1114 123 126 SER CB C 63.249 0.000 1 1115 123 126 SER N N 115.698 0.000 1 1116 124 127 ALA H H 8.177 0.000 1 1117 124 127 ALA HA H 4.326 0.000 1 1118 124 127 ALA HB H 1.351 0.007 1 1119 124 127 ALA C C 177.379 0.000 1 1120 124 127 ALA CA C 52.277 0.000 1 1121 124 127 ALA CB C 18.553 0.000 1 1122 124 127 ALA N N 124.890 0.000 1 1123 125 128 ASN H H 8.230 0.008 1 1124 125 128 ASN HA H 4.724 0.000 1 1125 125 128 ASN HB2 H 2.784 0.000 2 1126 125 128 ASN HB3 H 2.694 0.020 2 1127 125 128 ASN HD21 H 7.300 0.010 1 1128 125 128 ASN HD22 H 6.906 0.000 1 1129 125 128 ASN C C 175.136 0.000 1 1130 125 128 ASN CA C 52.996 0.000 1 1131 125 128 ASN CB C 38.526 0.000 1 1132 125 128 ASN N N 117.490 0.000 1 1133 125 128 ASN ND2 N 111.877 0.057 1 1134 126 129 VAL H H 7.962 0.000 1 1135 126 129 VAL HA H 4.240 0.000 1 1136 126 129 VAL HB H 2.125 0.000 1 1137 126 129 VAL HG1 H 0.943 0.000 2 1138 126 129 VAL HG2 H 0.871 0.006 2 1139 126 129 VAL C C 176.267 0.000 1 1140 126 129 VAL CA C 61.803 0.000 1 1141 126 129 VAL CB C 32.060 0.000 1 1142 126 129 VAL CG1 C 25.064 0.000 2 1143 126 129 VAL CG2 C 21.895 0.000 2 1144 126 129 VAL N N 119.807 0.000 1 1145 127 130 THR H H 8.249 0.006 1 1146 127 130 THR HA H 4.350 0.024 1 1147 127 130 THR HB H 4.159 0.000 1 1148 127 130 THR HG2 H 1.196 0.003 1 1149 127 130 THR C C 174.403 0.000 1 1150 127 130 THR CA C 61.577 0.000 1 1151 127 130 THR CB C 69.334 0.000 1 1152 127 130 THR CG2 C 21.724 0.000 1 1153 127 130 THR N N 118.460 0.000 1 1154 128 131 ILE H H 8.118 0.000 1 1155 128 131 ILE HA H 4.229 0.000 1 1156 128 131 ILE HB H 1.879 0.000 1 1157 128 131 ILE HG12 H 1.464 0.000 2 1158 128 131 ILE HG13 H 1.169 0.000 2 1159 128 131 ILE HG2 H 0.895 0.000 1 1160 128 131 ILE HD1 H 0.844 0.000 1 1161 128 131 ILE C C 176.136 0.000 1 1162 128 131 ILE CA C 60.547 0.000 1 1163 128 131 ILE CB C 38.070 0.000 1 1164 128 131 ILE CG1 C 27.311 0.000 1 1165 128 131 ILE CG2 C 17.536 0.000 1 1166 128 131 ILE CD1 C 13.024 0.000 1 1167 128 131 ILE N N 123.173 0.000 1 1168 129 132 GLU H H 8.379 0.002 1 1169 129 132 GLU HA H 4.429 0.000 1 1170 129 132 GLU HB2 H 2.142 0.000 2 1171 129 132 GLU HB3 H 2.000 0.000 2 1172 129 132 GLU HG2 H 2.435 0.000 1 1173 129 132 GLU C C 176.262 0.000 1 1174 129 132 GLU CA C 55.516 0.000 1 1175 129 132 GLU CB C 28.722 0.000 1 1176 129 132 GLU CG C 33.743 0.000 1 1177 129 132 GLU N N 124.178 0.095 1 1178 130 133 THR H H 8.203 0.000 1 1179 130 133 THR HA H 4.434 0.000 1 1180 130 133 THR HB H 4.378 0.056 1 1181 130 133 THR C C 174.853 0.000 1 1182 130 133 THR CA C 61.327 0.000 1 1183 130 133 THR CB C 69.376 0.000 1 1184 130 133 THR N N 115.450 0.000 1 1185 131 134 THR H H 8.160 0.000 1 1186 131 134 THR HA H 4.470 0.000 1 1187 131 134 THR HB H 3.895 0.000 1 1188 131 134 THR C C 174.692 0.000 1 1189 131 134 THR CA C 61.205 0.000 1 1190 131 134 THR CB C 69.310 0.000 1 1191 131 134 THR N N 115.810 0.000 1 1192 132 135 SER H H 8.329 0.000 1 1193 132 135 SER HA H 4.518 0.000 1 1194 132 135 SER HB2 H 3.896 0.000 2 1195 132 135 SER HB3 H 3.952 0.000 2 1196 132 135 SER C C 175.027 0.000 1 1197 132 135 SER CA C 58.213 0.000 1 1198 132 135 SER CB C 63.251 0.000 1 1199 132 135 SER N N 117.753 0.000 1 1200 133 136 GLY H H 8.360 0.000 1 1201 133 136 GLY HA2 H 4.080 0.000 1 1202 133 136 GLY HA3 H 4.080 0.000 1 1203 133 136 GLY C C 173.555 0.000 1 1204 133 136 GLY CA C 45.109 0.000 1 1205 133 136 GLY N N 111.214 0.000 1 1206 134 137 SER H H 7.863 0.002 1 1207 134 137 SER HA H 4.303 0.000 1 1208 134 137 SER HB2 H 3.856 0.000 1 1209 134 137 SER C C 178.296 0.000 1 1210 134 137 SER CA C 59.068 0.000 1 1211 134 137 SER CB C 64.184 0.000 1 1212 134 137 SER N N 119.977 0.000 1 stop_ save_