data_17582 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignments of cataract-related variant gamma-S-G18V crystallin ; _BMRB_accession_number 17582 _BMRB_flat_file_name bmr17582.str _Entry_type original _Submission_date 2011-04-08 _Accession_date 2011-04-08 _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 Brubaker William D. . 2 Martin Rachel W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 954 "13C chemical shifts" 718 "15N chemical shifts" 191 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-12 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17576 'wild-type human (gamma)S-crystallin' stop_ _Original_release_date 2011-05-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Separating instability from aggregation propensity in S-crystallin variants.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21244846 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brubaker William D. . 2 Freites 'J. Alfredo' . . 3 Golchert Kory J. . 4 Shapiro Rebecca A. . 5 Morikis Vasilios . . 6 Tobias Douglas J. . 7 Martin Rachel W. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full 'Biophysical journal' _Journal_volume 100 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 498 _Page_last 506 _Year 2011 _Details . loop_ _Keyword cataract crystallin 'eye lens' 'protein aggregation' 'protein stability' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_biophysical_characterization _Saveframe_category citation _Citation_full . _Citation_title 'Separating instability from aggregation propensity in (gamma)S-crystallin variants.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21244846 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brubaker William D. . 2 Freites J. Alfredo . 3 Golchert Kory J. . 4 Shapiro Rebecca A. . 5 Morikis Vasilios . . 6 Tobias Douglas J. . 7 Martin Rachel W. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_name_full . _Journal_volume 100 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 498 _Page_last 506 _Year 2011 _Details . loop_ _Keyword cataract crystallin 'eye lens' 'protein aggregation' 'protein stability' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gamma-S-G18V _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gamma-S-G18V $gamma-S-G18V stop_ _System_molecular_weight 21000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gamma-S-G18V _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gamma-S-G18V _Molecular_mass 20974.6 _Mol_thiol_state 'all free' loop_ _Biological_function 'Maintain solubility and stability over many years in the eye lens. Structural protein.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 178 _Mol_residue_sequence ; GSKTGTKITFYEDKNFQVRR YDCDCDCADFHTYLSRCNSI KVEGGTWAVYERPNFAGYMY ILPQGEYPEYQRWMGLNDRL SSCRAVHLPSGGQYKIQIFE KGDFSGQMYETTEDCPSIME QFHMREIHSCKVLEGVWIFY ELPNYRGRQYLLDKKEYRKP IDWGAASPAVQSFRRIVE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 THR 5 GLY 6 THR 7 LYS 8 ILE 9 THR 10 PHE 11 TYR 12 GLU 13 ASP 14 LYS 15 ASN 16 PHE 17 GLN 18 VAL 19 ARG 20 ARG 21 TYR 22 ASP 23 CYS 24 ASP 25 CYS 26 ASP 27 CYS 28 ALA 29 ASP 30 PHE 31 HIS 32 THR 33 TYR 34 LEU 35 SER 36 ARG 37 CYS 38 ASN 39 SER 40 ILE 41 LYS 42 VAL 43 GLU 44 GLY 45 GLY 46 THR 47 TRP 48 ALA 49 VAL 50 TYR 51 GLU 52 ARG 53 PRO 54 ASN 55 PHE 56 ALA 57 GLY 58 TYR 59 MET 60 TYR 61 ILE 62 LEU 63 PRO 64 GLN 65 GLY 66 GLU 67 TYR 68 PRO 69 GLU 70 TYR 71 GLN 72 ARG 73 TRP 74 MET 75 GLY 76 LEU 77 ASN 78 ASP 79 ARG 80 LEU 81 SER 82 SER 83 CYS 84 ARG 85 ALA 86 VAL 87 HIS 88 LEU 89 PRO 90 SER 91 GLY 92 GLY 93 GLN 94 TYR 95 LYS 96 ILE 97 GLN 98 ILE 99 PHE 100 GLU 101 LYS 102 GLY 103 ASP 104 PHE 105 SER 106 GLY 107 GLN 108 MET 109 TYR 110 GLU 111 THR 112 THR 113 GLU 114 ASP 115 CYS 116 PRO 117 SER 118 ILE 119 MET 120 GLU 121 GLN 122 PHE 123 HIS 124 MET 125 ARG 126 GLU 127 ILE 128 HIS 129 SER 130 CYS 131 LYS 132 VAL 133 LEU 134 GLU 135 GLY 136 VAL 137 TRP 138 ILE 139 PHE 140 TYR 141 GLU 142 LEU 143 PRO 144 ASN 145 TYR 146 ARG 147 GLY 148 ARG 149 GLN 150 TYR 151 LEU 152 LEU 153 ASP 154 LYS 155 LYS 156 GLU 157 TYR 158 ARG 159 LYS 160 PRO 161 ILE 162 ASP 163 TRP 164 GLY 165 ALA 166 ALA 167 SER 168 PRO 169 ALA 170 VAL 171 GLN 172 SER 173 PHE 174 ARG 175 ARG 176 ILE 177 VAL 178 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 17576 gamma-S-WT 100.00 178 99.44 99.44 1.90e-129 PDB 2M3T "Solution-state Nmr Structure Of Wild-type Human Gamma(s)-crystallin" 100.00 178 99.44 99.44 1.90e-129 PDB 2M3U "Solution-state Nmr Structure Of Cataract-related Human Gamma(s)- Crystallin Point Variant G18v" 100.00 178 100.00 100.00 1.06e-130 DBJ BAG36855 "unnamed protein product [Homo sapiens]" 99.44 178 99.44 99.44 8.95e-129 GB AAD45901 "gammaS-crystallin [Homo sapiens]" 99.44 178 99.44 99.44 8.95e-129 GB AAF72490 "gammaS-crystallin [Homo sapiens]" 99.44 178 99.44 99.44 8.95e-129 GB AAH69478 "Crystallin, gamma S [Homo sapiens]" 99.44 178 99.44 99.44 8.95e-129 GB AAH70241 "Crystallin, gamma S [Homo sapiens]" 99.44 178 99.44 99.44 8.95e-129 GB ADQ32938 "crystallin, gamma S [synthetic construct]" 99.44 178 99.44 99.44 8.95e-129 REF NP_060011 "beta-crystallin S [Homo sapiens]" 99.44 178 99.44 99.44 8.95e-129 REF XP_001092090 "PREDICTED: beta-crystallin S isoform 1 [Macaca mulatta]" 99.44 178 98.31 98.87 1.46e-127 REF XP_002758251 "PREDICTED: beta-crystallin S isoform X1 [Callithrix jacchus]" 99.44 178 97.74 99.44 1.70e-127 REF XP_003256655 "PREDICTED: beta-crystallin S [Nomascus leucogenys]" 99.44 178 98.31 98.87 3.23e-127 REF XP_003894751 "PREDICTED: beta-crystallin S [Papio anubis]" 99.44 178 98.31 98.87 1.46e-127 SP P22914 "RecName: Full=Beta-crystallin S; AltName: Full=Gamma-S-crystallin; AltName: Full=Gamma-crystallin S" 99.44 178 99.44 99.44 8.95e-129 stop_ 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 _Details $gamma-S-G18V Human 9606 Eukaryota Metazoa Homo sapiens CRYGS 'Human gamma-S crystallin containing the G18V point mutation. Documented association with early onset cataracts.' 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 $gamma-S-G18V 'recombinant technology' . Escherichia coli 'Rosetta (DE3)' pET28a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_gS-G18V _Saveframe_category sample _Sample_type solution _Details 'pH 4.5 acetate buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gamma-S-G18V 1.50 mM '[U-100% 13C; U-100% 15N]' 'acetic acid' 10 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' D2O 10 % [U-2H] TSP 2 mM [2,2,3,3-d4] stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_UC_Irvine_800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $gS-G18V save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $gS-G18V save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $gS-G18V save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $gS-G18V save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $gS-G18V save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $gS-G18V save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $gS-G18V save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $gS-G18V save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $gS-G18V save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $gS-G18V save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $gS-G18V save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TMSP _Saveframe_category chemical_shift_reference _Details 'Chemical shifts were referenced to TMSP' 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 TSP C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TSP N 15 'methyl protons' ppm 0.00 . 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_g18v_assignments_primary _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $gS-G18V stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $TMSP _Mol_system_component_name gamma-S-G18V _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.895 0.002 2 2 1 1 GLY C C 170.252 0.000 1 3 1 1 GLY CA C 43.320 0.032 1 4 2 2 SER H H 8.713 0.009 1 5 2 2 SER HA H 4.531 0.004 1 6 2 2 SER HB2 H 3.902 0.007 2 7 2 2 SER HB3 H 3.847 0.004 2 8 2 2 SER C C 174.769 0.017 1 9 2 2 SER CA C 58.205 0.079 1 10 2 2 SER CB C 64.012 0.098 1 11 2 2 SER N N 115.809 0.024 1 12 3 3 LYS H H 8.694 0.013 1 13 3 3 LYS HA H 4.435 0.005 1 14 3 3 LYS HB2 H 1.903 0.004 2 15 3 3 LYS HB3 H 1.808 0.008 2 16 3 3 LYS HG2 H 1.476 0.010 2 17 3 3 LYS HG3 H 1.455 0.009 2 18 3 3 LYS HD2 H 1.692 0.008 2 19 3 3 LYS HE2 H 2.997 0.004 2 20 3 3 LYS C C 177.028 0.000 1 21 3 3 LYS CA C 56.640 0.073 1 22 3 3 LYS CB C 32.917 0.045 1 23 3 3 LYS CG C 24.710 0.069 1 24 3 3 LYS CD C 29.035 0.039 1 25 3 3 LYS CE C 42.109 0.017 1 26 3 3 LYS N N 123.712 0.035 1 27 4 4 THR H H 8.234 0.002 1 28 4 4 THR HA H 4.379 0.013 1 29 4 4 THR HB H 4.310 0.004 1 30 4 4 THR HG2 H 1.219 0.005 1 31 4 4 THR C C 175.163 0.000 1 32 4 4 THR CA C 61.761 0.087 1 33 4 4 THR CB C 69.910 0.060 1 34 4 4 THR CG2 C 21.679 0.071 1 35 4 4 THR N N 113.982 0.044 1 36 5 5 GLY H H 8.290 0.019 1 37 5 5 GLY HA2 H 4.000 0.008 2 38 5 5 GLY C C 173.260 0.000 1 39 5 5 GLY CA C 45.149 0.052 1 40 5 5 GLY N N 110.854 0.042 1 41 6 6 THR H H 8.152 0.003 1 42 6 6 THR HA H 4.809 0.013 1 43 6 6 THR HB H 4.072 0.009 1 44 6 6 THR HG2 H 1.039 0.005 1 45 6 6 THR C C 172.748 0.000 1 46 6 6 THR CA C 59.698 0.074 1 47 6 6 THR CB C 70.277 0.076 1 48 6 6 THR CG2 C 20.029 0.093 1 49 6 6 THR N N 114.625 0.060 1 50 7 7 LYS H H 8.547 0.003 1 51 7 7 LYS HA H 5.065 0.010 1 52 7 7 LYS HB2 H 1.676 0.006 2 53 7 7 LYS HB3 H 1.576 0.005 2 54 7 7 LYS HG2 H 1.212 0.010 2 55 7 7 LYS HG3 H 1.166 0.012 2 56 7 7 LYS HD2 H 1.454 0.006 2 57 7 7 LYS HE2 H 2.710 0.007 2 58 7 7 LYS C C 172.482 0.000 1 59 7 7 LYS CA C 56.298 0.052 1 60 7 7 LYS CB C 36.080 0.059 1 61 7 7 LYS CG C 24.001 0.055 1 62 7 7 LYS CD C 29.050 0.083 1 63 7 7 LYS CE C 41.685 0.079 1 64 7 7 LYS N N 125.207 0.028 1 65 8 8 ILE H H 8.304 0.004 1 66 8 8 ILE HA H 4.569 0.011 1 67 8 8 ILE HB H -0.361 0.017 1 68 8 8 ILE HG12 H -0.468 0.010 2 69 8 8 ILE HG13 H -0.752 0.012 2 70 8 8 ILE HG2 H -0.451 0.025 1 71 8 8 ILE HD1 H -0.645 0.044 1 72 8 8 ILE C C 171.509 0.000 1 73 8 8 ILE CA C 59.058 0.066 1 74 8 8 ILE CB C 41.285 0.089 1 75 8 8 ILE CG1 C 24.354 0.063 1 76 8 8 ILE CG2 C 13.868 0.080 1 77 8 8 ILE CD1 C 12.604 0.057 1 78 8 8 ILE N N 125.378 0.044 1 79 9 9 THR H H 8.091 0.003 1 80 9 9 THR HA H 4.440 0.012 1 81 9 9 THR HB H 3.601 0.006 1 82 9 9 THR HG2 H 0.704 0.001 1 83 9 9 THR C C 171.980 0.000 1 84 9 9 THR CA C 61.852 0.081 1 85 9 9 THR CB C 70.801 0.107 1 86 9 9 THR CG2 C 21.529 0.007 1 87 9 9 THR N N 120.998 0.062 1 88 10 10 PHE H H 8.880 0.005 1 89 10 10 PHE HA H 4.630 0.009 1 90 10 10 PHE HB2 H 3.118 0.011 2 91 10 10 PHE HB3 H 2.543 0.007 2 92 10 10 PHE C C 174.710 0.000 1 93 10 10 PHE CA C 57.757 0.090 1 94 10 10 PHE CB C 42.047 0.088 1 95 10 10 PHE N N 122.831 0.056 1 96 11 11 TYR H H 8.816 0.006 1 97 11 11 TYR HA H 5.050 0.007 1 98 11 11 TYR HB2 H 3.432 0.009 2 99 11 11 TYR HB3 H 3.056 0.007 2 100 11 11 TYR C C 176.306 0.000 1 101 11 11 TYR CA C 56.179 0.051 1 102 11 11 TYR CB C 38.050 0.066 1 103 11 11 TYR N N 121.951 0.030 1 104 12 12 GLU H H 9.315 0.004 1 105 12 12 GLU HA H 4.884 0.008 1 106 12 12 GLU HB2 H 2.323 0.009 2 107 12 12 GLU HB3 H 2.194 0.004 2 108 12 12 GLU HG2 H 2.587 0.005 2 109 12 12 GLU HG3 H 2.456 0.005 2 110 12 12 GLU C C 176.098 0.000 1 111 12 12 GLU CA C 58.641 0.090 1 112 12 12 GLU CB C 32.233 0.066 1 113 12 12 GLU CG C 37.589 0.031 1 114 12 12 GLU N N 122.888 0.048 1 115 13 13 ASP H H 7.983 0.003 1 116 13 13 ASP HA H 5.285 0.004 1 117 13 13 ASP HB2 H 2.842 0.009 2 118 13 13 ASP HB3 H 2.576 0.006 2 119 13 13 ASP C C 175.846 0.000 1 120 13 13 ASP CA C 51.914 0.041 1 121 13 13 ASP CB C 43.795 0.053 1 122 13 13 ASP N N 116.161 0.041 1 123 14 14 LYS H H 8.706 0.004 1 124 14 14 LYS HA H 3.932 0.008 1 125 14 14 LYS HB2 H 1.845 0.008 2 126 14 14 LYS HB3 H 1.666 0.008 2 127 14 14 LYS HG2 H 1.758 0.006 2 128 14 14 LYS HG3 H 1.442 0.012 2 129 14 14 LYS HD2 H 1.691 0.009 2 130 14 14 LYS HE2 H 2.990 0.005 2 131 14 14 LYS C C 177.000 0.000 1 132 14 14 LYS CA C 56.476 0.122 1 133 14 14 LYS CB C 34.265 0.116 1 134 14 14 LYS CG C 26.018 0.077 1 135 14 14 LYS CD C 30.010 0.000 1 136 14 14 LYS N N 117.779 0.036 1 137 15 15 ASN H H 9.281 0.004 1 138 15 15 ASN HA H 3.195 0.005 1 139 15 15 ASN HB2 H 2.822 0.007 2 140 15 15 ASN HB3 H 2.537 0.007 2 141 15 15 ASN HD21 H 7.519 0.004 2 142 15 15 ASN HD22 H 6.799 0.002 2 143 15 15 ASN C C 173.769 0.000 1 144 15 15 ASN CA C 54.429 0.052 1 145 15 15 ASN CB C 36.611 0.050 1 146 15 15 ASN CG C 177.839 0.008 1 147 15 15 ASN N N 112.504 0.027 1 148 15 15 ASN ND2 N 113.025 0.090 1 149 16 16 PHE H H 7.868 0.006 1 150 16 16 PHE HA H 2.562 0.006 1 151 16 16 PHE HB2 H 2.953 0.013 2 152 16 16 PHE HB3 H 2.068 0.008 2 153 16 16 PHE HD1 H 6.639 0.003 3 154 16 16 PHE HE1 H 7.272 0.005 3 155 16 16 PHE HZ H 6.863 0.002 1 156 16 16 PHE C C 174.419 0.000 1 157 16 16 PHE CA C 56.305 0.094 1 158 16 16 PHE CB C 34.989 0.102 1 159 16 16 PHE CD1 C 131.538 0.047 3 160 16 16 PHE CE1 C 131.472 0.010 3 161 16 16 PHE CZ C 128.106 0.018 1 162 16 16 PHE N N 111.276 0.047 1 163 17 17 GLN H H 6.156 0.011 1 164 17 17 GLN HA H 4.579 0.006 1 165 17 17 GLN HB2 H 2.191 0.005 2 166 17 17 GLN HB3 H 1.851 0.011 2 167 17 17 GLN HG2 H 2.396 0.004 2 168 17 17 GLN HG3 H 2.239 0.009 2 169 17 17 GLN HE21 H 7.277 0.003 2 170 17 17 GLN HE22 H 6.910 0.003 2 171 17 17 GLN C C 174.008 0.000 1 172 17 17 GLN CA C 53.737 0.099 1 173 17 17 GLN CB C 30.924 0.073 1 174 17 17 GLN CG C 33.587 0.072 1 175 17 17 GLN CD C 180.863 0.011 1 176 17 17 GLN N N 116.520 0.018 1 177 17 17 GLN NE2 N 113.004 0.059 1 178 18 18 VAL H H 8.853 0.005 1 179 18 18 VAL HA H 3.402 0.006 1 180 18 18 VAL HB H 2.873 0.011 1 181 18 18 VAL HG1 H 0.956 0.006 2 182 18 18 VAL HG2 H 0.905 0.003 2 183 18 18 VAL C C 174.453 0.000 1 184 18 18 VAL CA C 64.016 0.084 1 185 18 18 VAL CB C 27.833 0.100 1 186 18 18 VAL CG1 C 21.006 0.080 2 187 18 18 VAL N N 119.495 0.037 1 188 19 19 ARG H H 8.727 0.003 1 189 19 19 ARG HA H 3.637 0.008 1 190 19 19 ARG HB2 H 1.695 0.006 2 191 19 19 ARG HG2 H 1.121 0.007 2 192 19 19 ARG HG3 H 0.775 0.018 2 193 19 19 ARG HD2 H 3.043 0.005 2 194 19 19 ARG HD3 H 2.925 0.003 2 195 19 19 ARG HE H 7.438 0.003 1 196 19 19 ARG C C 177.443 0.000 1 197 19 19 ARG CA C 58.085 0.055 1 198 19 19 ARG CB C 30.408 0.100 1 199 19 19 ARG CG C 26.025 0.063 1 200 19 19 ARG CD C 43.496 0.018 1 201 19 19 ARG N N 127.408 0.045 1 202 19 19 ARG NE N 84.123 0.006 1 203 20 20 ARG H H 8.540 0.002 1 204 20 20 ARG HA H 4.904 0.010 1 205 20 20 ARG HB2 H 2.208 0.010 2 206 20 20 ARG HB3 H 1.716 0.008 2 207 20 20 ARG HG2 H 2.099 0.016 2 208 20 20 ARG HG3 H 2.038 0.005 2 209 20 20 ARG HD2 H 3.529 0.012 2 210 20 20 ARG HD3 H 3.447 0.010 2 211 20 20 ARG HE H 7.238 0.003 1 212 20 20 ARG C C 175.457 0.000 1 213 20 20 ARG CA C 54.545 0.043 1 214 20 20 ARG CB C 35.688 0.065 1 215 20 20 ARG CG C 26.300 0.055 1 216 20 20 ARG CD C 42.942 0.064 1 217 20 20 ARG N N 124.129 0.065 1 218 20 20 ARG NE N 85.127 0.008 1 219 21 21 TYR H H 7.612 0.003 1 220 21 21 TYR HA H 4.592 0.009 1 221 21 21 TYR HB2 H 2.867 0.021 2 222 21 21 TYR HB3 H 2.057 0.010 2 223 21 21 TYR HD1 H 6.337 0.003 3 224 21 21 TYR HE1 H 6.433 0.003 3 225 21 21 TYR C C 171.550 0.000 1 226 21 21 TYR CA C 58.738 0.053 1 227 21 21 TYR CB C 41.696 0.099 1 228 21 21 TYR CD1 C 131.761 0.031 3 229 21 21 TYR CE1 C 118.945 0.028 3 230 21 21 TYR N N 117.734 0.032 1 231 22 22 ASP H H 6.868 0.003 1 232 22 22 ASP HA H 5.128 0.006 1 233 22 22 ASP HB2 H 2.361 0.005 2 234 22 22 ASP HB3 H 2.255 0.004 2 235 22 22 ASP C C 172.528 0.000 1 236 22 22 ASP CA C 52.601 0.061 1 237 22 22 ASP CB C 45.032 0.061 1 238 22 22 ASP N N 123.811 0.023 1 239 23 23 CYS H H 8.514 0.002 1 240 23 23 CYS HA H 4.657 0.007 1 241 23 23 CYS HB2 H 3.102 0.008 2 242 23 23 CYS HB3 H 2.834 0.009 2 243 23 23 CYS C C 172.562 0.000 1 244 23 23 CYS CA C 57.438 0.068 1 245 23 23 CYS CB C 30.689 0.079 1 246 23 23 CYS N N 114.435 0.021 1 247 24 24 ASP H H 8.426 0.002 1 248 24 24 ASP HA H 5.343 0.020 1 249 24 24 ASP HB2 H 3.352 0.008 2 250 24 24 ASP HB3 H 2.597 0.007 2 251 24 24 ASP C C 175.575 0.000 1 252 24 24 ASP CA C 52.591 0.103 1 253 24 24 ASP CB C 41.887 0.064 1 254 24 24 ASP N N 119.155 0.024 1 255 25 25 CYS H H 8.184 0.002 1 256 25 25 CYS HA H 4.903 0.005 1 257 25 25 CYS HB2 H 3.265 0.005 2 258 25 25 CYS HB3 H 3.121 0.006 2 259 25 25 CYS C C 171.746 0.000 1 260 25 25 CYS CA C 55.625 0.037 1 261 25 25 CYS CB C 30.422 0.103 1 262 25 25 CYS N N 115.784 0.038 1 263 26 26 ASP H H 8.130 0.002 1 264 26 26 ASP HA H 4.858 0.007 1 265 26 26 ASP HB2 H 2.893 0.005 2 266 26 26 ASP C C 176.353 0.000 1 267 26 26 ASP CA C 56.228 0.076 1 268 26 26 ASP CB C 40.714 0.102 1 269 26 26 ASP N N 118.182 0.019 1 270 27 27 CYS H H 9.460 0.003 1 271 27 27 CYS HA H 5.021 0.001 1 272 27 27 CYS HB2 H 3.495 0.002 2 273 27 27 CYS C C 173.986 0.000 1 274 27 27 CYS CA C 58.806 0.050 1 275 27 27 CYS CB C 29.568 0.053 1 276 27 27 CYS N N 122.289 0.028 1 277 28 28 ALA H H 9.231 0.002 1 278 28 28 ALA HA H 3.639 0.005 1 279 28 28 ALA HB H 1.368 0.006 1 280 28 28 ALA C C 176.077 0.000 1 281 28 28 ALA CA C 54.162 0.102 1 282 28 28 ALA CB C 18.762 0.043 1 283 28 28 ALA N N 130.625 0.016 1 284 29 29 ASP H H 7.661 0.002 1 285 29 29 ASP HA H 4.775 0.005 1 286 29 29 ASP HB2 H 2.973 0.009 2 287 29 29 ASP HB3 H 2.694 0.008 2 288 29 29 ASP C C 175.729 0.000 1 289 29 29 ASP CA C 54.546 0.035 1 290 29 29 ASP CB C 40.801 0.056 1 291 29 29 ASP N N 113.526 0.023 1 292 30 30 PHE H H 8.513 0.003 1 293 30 30 PHE HA H 5.046 0.004 1 294 30 30 PHE HB2 H 2.852 0.008 2 295 30 30 PHE HB3 H 2.454 0.008 2 296 30 30 PHE HD1 H 6.857 0.003 3 297 30 30 PHE HE1 H 6.128 0.008 3 298 30 30 PHE HZ H 6.562 0.003 1 299 30 30 PHE C C 178.073 0.000 1 300 30 30 PHE CA C 55.694 0.113 1 301 30 30 PHE CB C 36.336 0.120 1 302 30 30 PHE CD1 C 131.300 0.025 3 303 30 30 PHE CE1 C 129.171 0.000 3 304 30 30 PHE CZ C 130.110 0.026 1 305 30 30 PHE N N 124.419 0.042 1 306 31 31 HIS H H 8.828 0.002 1 307 31 31 HIS HA H 4.875 0.015 1 308 31 31 HIS HB2 H 3.650 0.025 2 309 31 31 HIS HB3 H 3.080 0.006 2 310 31 31 HIS HD2 H 7.136 0.002 1 311 31 31 HIS HE1 H 8.453 0.004 1 312 31 31 HIS C C 175.201 0.000 1 313 31 31 HIS CA C 59.183 0.081 1 314 31 31 HIS CB C 27.241 0.057 1 315 31 31 HIS CD2 C 120.477 0.021 1 316 31 31 HIS CE1 C 136.094 0.006 1 317 31 31 HIS N N 121.801 0.059 1 318 32 32 THR H H 7.704 0.003 1 319 32 32 THR HA H 3.661 0.010 1 320 32 32 THR HB H 3.705 0.015 1 321 32 32 THR HG2 H 0.558 0.003 1 322 32 32 THR C C 175.029 0.000 1 323 32 32 THR CA C 63.550 0.072 1 324 32 32 THR CB C 67.876 0.082 1 325 32 32 THR CG2 C 21.056 0.045 1 326 32 32 THR N N 110.239 0.033 1 327 33 33 TYR H H 7.541 0.003 1 328 33 33 TYR HA H 4.398 0.008 1 329 33 33 TYR HB2 H 3.180 0.010 2 330 33 33 TYR HB3 H 2.569 0.006 2 331 33 33 TYR HD1 H 7.002 0.005 3 332 33 33 TYR C C 175.282 0.000 1 333 33 33 TYR CA C 59.251 0.067 1 334 33 33 TYR CB C 39.277 0.047 1 335 33 33 TYR CD1 C 131.890 0.058 3 336 33 33 TYR N N 118.823 0.036 1 337 34 34 LEU H H 7.364 0.004 1 338 34 34 LEU HA H 4.764 0.006 1 339 34 34 LEU HB2 H 1.876 0.011 2 340 34 34 LEU HB3 H 1.595 0.007 2 341 34 34 LEU HG H 1.640 0.005 1 342 34 34 LEU HD1 H 0.819 0.005 2 343 34 34 LEU HD2 H 0.642 0.005 2 344 34 34 LEU C C 173.995 0.000 1 345 34 34 LEU CA C 54.998 0.094 1 346 34 34 LEU CB C 43.368 0.091 1 347 34 34 LEU CG C 26.658 0.043 1 348 34 34 LEU CD1 C 26.263 0.043 2 349 34 34 LEU CD2 C 27.681 0.068 2 350 34 34 LEU N N 116.839 0.040 1 351 35 35 SER H H 9.142 0.002 1 352 35 35 SER HA H 4.676 0.004 1 353 35 35 SER HB2 H 3.953 0.007 2 354 35 35 SER C C 174.223 0.000 1 355 35 35 SER CA C 59.079 0.068 1 356 35 35 SER CB C 64.200 0.081 1 357 35 35 SER N N 117.960 0.016 1 358 36 36 ARG H H 7.904 0.003 1 359 36 36 ARG HA H 4.843 0.009 1 360 36 36 ARG HB2 H 1.866 0.000 2 361 36 36 ARG HB3 H 1.690 0.062 2 362 36 36 ARG HE H 7.380 0.003 1 363 36 36 ARG C C 173.224 0.000 1 364 36 36 ARG CA C 54.720 0.053 1 365 36 36 ARG CB C 32.467 0.028 1 366 36 36 ARG CG C 26.848 0.006 1 367 36 36 ARG CD C 43.684 0.014 1 368 36 36 ARG N N 119.978 0.032 1 369 36 36 ARG NE N 84.957 0.021 1 370 37 37 CYS H H 9.853 0.003 1 371 37 37 CYS HA H 5.249 0.006 1 372 37 37 CYS HB2 H 2.774 0.010 2 373 37 37 CYS HB3 H 2.647 0.005 2 374 37 37 CYS C C 172.694 0.000 1 375 37 37 CYS CA C 57.855 0.045 1 376 37 37 CYS CB C 29.094 0.094 1 377 37 37 CYS N N 120.776 0.033 1 378 38 38 ASN H H 8.098 0.005 1 379 38 38 ASN HA H 5.302 0.008 1 380 38 38 ASN HB2 H 2.794 0.010 2 381 38 38 ASN HB3 H 2.334 0.007 2 382 38 38 ASN C C 173.490 0.000 1 383 38 38 ASN CA C 53.211 0.046 1 384 38 38 ASN CB C 43.188 0.107 1 385 38 38 ASN N N 121.451 0.027 1 386 39 39 SER H H 8.207 0.003 1 387 39 39 SER HA H 4.953 0.007 1 388 39 39 SER HB2 H 4.308 0.009 2 389 39 39 SER HB3 H 3.750 0.011 2 390 39 39 SER C C 173.184 0.000 1 391 39 39 SER CA C 60.424 0.060 1 392 39 39 SER CB C 64.959 0.083 1 393 39 39 SER N N 107.722 0.028 1 394 40 40 ILE H H 8.941 0.003 1 395 40 40 ILE HA H 5.331 0.005 1 396 40 40 ILE HB H 1.164 0.009 1 397 40 40 ILE HG12 H 1.438 0.014 2 398 40 40 ILE HG13 H 0.676 0.014 2 399 40 40 ILE HG2 H 0.267 0.007 1 400 40 40 ILE HD1 H -0.563 0.007 1 401 40 40 ILE C C 176.130 0.000 1 402 40 40 ILE CA C 60.792 0.076 1 403 40 40 ILE CB C 45.573 0.091 1 404 40 40 ILE CG1 C 30.480 0.036 1 405 40 40 ILE CG2 C 18.484 0.060 1 406 40 40 ILE CD1 C 12.507 0.055 1 407 40 40 ILE N N 119.119 0.034 1 408 41 41 LYS H H 8.580 0.003 1 409 41 41 LYS HA H 5.039 0.006 1 410 41 41 LYS HB2 H 1.764 0.009 2 411 41 41 LYS HB3 H 1.679 0.009 2 412 41 41 LYS HG2 H 1.315 0.009 2 413 41 41 LYS HG3 H 0.841 0.007 2 414 41 41 LYS HD2 H 1.508 0.009 2 415 41 41 LYS HD3 H 1.368 0.004 2 416 41 41 LYS HE2 H 2.104 0.004 2 417 41 41 LYS HE3 H 1.732 0.007 2 418 41 41 LYS C C 174.480 0.000 1 419 41 41 LYS CA C 56.777 0.067 1 420 41 41 LYS CB C 36.227 0.074 1 421 41 41 LYS CG C 27.362 0.066 1 422 41 41 LYS CD C 29.508 0.085 1 423 41 41 LYS CE C 41.143 0.070 1 424 41 41 LYS N N 124.456 0.032 1 425 42 42 VAL H H 9.275 0.004 1 426 42 42 VAL HA H 4.317 0.016 1 427 42 42 VAL HB H 2.436 0.002 1 428 42 42 VAL HG1 H 1.154 0.006 2 429 42 42 VAL HG2 H 0.743 0.007 2 430 42 42 VAL C C 176.065 0.000 1 431 42 42 VAL CA C 62.421 0.101 1 432 42 42 VAL CB C 33.668 0.066 1 433 42 42 VAL CG1 C 23.962 0.030 2 434 42 42 VAL CG2 C 22.316 0.065 2 435 42 42 VAL N N 125.923 0.031 1 436 43 43 GLU H H 8.996 0.005 1 437 43 43 GLU HA H 4.681 0.006 1 438 43 43 GLU HB2 H 2.082 0.007 2 439 43 43 GLU HB3 H 1.916 0.011 2 440 43 43 GLU HG2 H 2.201 0.006 2 441 43 43 GLU HG3 H 2.088 0.006 2 442 43 43 GLU C C 177.366 0.000 1 443 43 43 GLU CA C 56.005 0.052 1 444 43 43 GLU CB C 32.349 0.116 1 445 43 43 GLU CG C 32.654 0.005 1 446 43 43 GLU N N 127.757 0.034 1 447 44 44 GLY H H 8.621 0.003 1 448 44 44 GLY HA2 H 4.355 0.009 2 449 44 44 GLY HA3 H 3.968 0.009 2 450 44 44 GLY C C 172.833 0.000 1 451 44 44 GLY CA C 46.882 0.114 1 452 44 44 GLY N N 109.997 0.028 1 453 45 45 GLY H H 7.727 0.003 1 454 45 45 GLY HA2 H 4.049 0.008 2 455 45 45 GLY HA3 H 3.950 0.007 2 456 45 45 GLY C C 169.878 0.000 1 457 45 45 GLY CA C 44.871 0.099 1 458 45 45 GLY N N 109.487 0.025 1 459 46 46 THR H H 8.163 0.003 1 460 46 46 THR HA H 4.847 0.008 1 461 46 46 THR HB H 3.677 0.006 1 462 46 46 THR HG2 H 0.904 0.005 1 463 46 46 THR C C 174.035 0.000 1 464 46 46 THR CA C 62.297 0.112 1 465 46 46 THR CB C 69.677 0.095 1 466 46 46 THR CG2 C 22.227 0.068 1 467 46 46 THR N N 113.813 0.060 1 468 47 47 TRP H H 8.598 0.002 1 469 47 47 TRP HA H 4.855 0.007 1 470 47 47 TRP HB2 H 2.953 0.005 2 471 47 47 TRP HB3 H 2.683 0.002 2 472 47 47 TRP HD1 H 7.011 0.004 1 473 47 47 TRP HE1 H 9.532 0.011 1 474 47 47 TRP HE3 H 7.215 0.004 1 475 47 47 TRP HZ2 H 7.005 0.004 1 476 47 47 TRP HZ3 H 6.866 0.002 1 477 47 47 TRP HH2 H 6.708 0.006 1 478 47 47 TRP C C 173.309 0.000 1 479 47 47 TRP CA C 56.477 0.082 1 480 47 47 TRP CB C 32.678 0.023 1 481 47 47 TRP CD1 C 126.819 0.074 1 482 47 47 TRP CE3 C 118.907 0.067 1 483 47 47 TRP CZ2 C 113.935 0.022 1 484 47 47 TRP CZ3 C 122.521 0.046 1 485 47 47 TRP CH2 C 123.576 0.008 1 486 47 47 TRP N N 126.854 0.042 1 487 47 47 TRP NE1 N 127.849 0.015 1 488 48 48 ALA H H 9.585 0.023 1 489 48 48 ALA HA H 5.254 0.004 1 490 48 48 ALA HB H 1.094 0.004 1 491 48 48 ALA C C 176.507 0.000 1 492 48 48 ALA CA C 50.347 0.033 1 493 48 48 ALA CB C 21.035 0.053 1 494 48 48 ALA N N 124.327 0.015 1 495 49 49 VAL H H 9.029 0.003 1 496 49 49 VAL HA H 5.367 0.006 1 497 49 49 VAL HB H 2.305 0.007 1 498 49 49 VAL HG1 H 1.051 0.007 2 499 49 49 VAL HG2 H 0.797 0.007 2 500 49 49 VAL C C 173.630 0.000 1 501 49 49 VAL CA C 59.173 0.064 1 502 49 49 VAL CB C 34.218 0.108 1 503 49 49 VAL CG1 C 22.741 0.097 2 504 49 49 VAL CG2 C 21.307 0.062 2 505 49 49 VAL N N 116.673 0.022 1 506 50 50 TYR H H 8.823 0.004 1 507 50 50 TYR HA H 5.601 0.005 1 508 50 50 TYR HB2 H 3.344 0.006 2 509 50 50 TYR HB3 H 3.182 0.007 2 510 50 50 TYR C C 176.553 0.000 1 511 50 50 TYR CA C 56.608 0.076 1 512 50 50 TYR CB C 40.397 0.133 1 513 50 50 TYR N N 118.921 0.034 1 514 51 51 GLU H H 9.691 0.009 1 515 51 51 GLU HA H 4.688 0.006 1 516 51 51 GLU HB2 H 2.604 0.013 2 517 51 51 GLU HB3 H 2.484 0.001 2 518 51 51 GLU HG2 H 2.706 0.008 2 519 51 51 GLU HG3 H 2.000 0.009 2 520 51 51 GLU C C 176.580 0.000 1 521 51 51 GLU CA C 58.378 0.091 1 522 51 51 GLU CB C 33.669 0.054 1 523 51 51 GLU CG C 35.047 0.055 1 524 51 51 GLU N N 124.275 0.061 1 525 52 52 ARG H H 8.257 0.002 1 526 52 52 ARG HA H 4.665 0.007 1 527 52 52 ARG HB2 H 1.810 0.005 2 528 52 52 ARG HB3 H 1.217 0.009 2 529 52 52 ARG HG2 H 1.484 0.004 2 530 52 52 ARG HG3 H 1.426 0.009 2 531 52 52 ARG HD2 H 3.089 0.008 2 532 52 52 ARG HD3 H 2.973 0.008 2 533 52 52 ARG HE H 7.014 0.001 1 534 52 52 ARG CA C 53.566 0.056 1 535 52 52 ARG CB C 30.740 0.063 1 536 52 52 ARG CG C 27.670 0.062 1 537 52 52 ARG CD C 43.442 0.044 1 538 52 52 ARG N N 114.145 0.024 1 539 52 52 ARG NE N 83.520 0.009 1 540 53 53 PRO HA H 3.893 0.010 1 541 53 53 PRO HB2 H 2.147 0.006 2 542 53 53 PRO HB3 H 1.607 0.012 2 543 53 53 PRO HG2 H 1.884 0.003 2 544 53 53 PRO HD2 H 3.648 0.000 2 545 53 53 PRO HD3 H 3.378 0.014 2 546 53 53 PRO C C 174.972 0.000 1 547 53 53 PRO CA C 62.651 0.118 1 548 53 53 PRO CB C 32.570 0.055 1 549 53 53 PRO CD C 50.826 0.039 1 550 54 54 ASN H H 9.914 0.005 1 551 54 54 ASN HA H 3.210 0.006 1 552 54 54 ASN HB2 H 2.672 0.012 2 553 54 54 ASN HB3 H 2.617 0.012 2 554 54 54 ASN HD21 H 7.387 0.002 2 555 54 54 ASN HD22 H 6.795 0.003 2 556 54 54 ASN C C 173.792 0.000 1 557 54 54 ASN CA C 54.102 0.083 1 558 54 54 ASN CB C 36.354 0.038 1 559 54 54 ASN CG C 178.106 0.015 1 560 54 54 ASN N N 113.991 0.017 1 561 54 54 ASN ND2 N 113.505 0.022 1 562 55 55 PHE H H 7.379 0.003 1 563 55 55 PHE HA H 2.976 0.010 1 564 55 55 PHE HB2 H 2.968 0.009 2 565 55 55 PHE HB3 H 1.739 0.014 2 566 55 55 PHE HD1 H 6.801 0.009 3 567 55 55 PHE HE1 H 7.381 0.004 3 568 55 55 PHE HZ H 7.180 0.005 1 569 55 55 PHE C C 173.939 0.000 1 570 55 55 PHE CA C 55.633 0.077 1 571 55 55 PHE CB C 34.706 0.045 1 572 55 55 PHE CD1 C 131.511 0.036 3 573 55 55 PHE CE1 C 131.655 0.047 3 574 55 55 PHE CZ C 128.239 0.017 1 575 55 55 PHE N N 112.195 0.024 1 576 56 56 ALA H H 6.339 0.004 1 577 56 56 ALA HA H 4.913 0.003 1 578 56 56 ALA HB H 1.258 0.003 1 579 56 56 ALA C C 176.089 0.000 1 580 56 56 ALA CA C 50.217 0.079 1 581 56 56 ALA CB C 22.393 0.032 1 582 56 56 ALA N N 121.479 0.023 1 583 57 57 GLY H H 8.431 0.004 1 584 57 57 GLY HA2 H 4.274 0.009 2 585 57 57 GLY HA3 H 3.671 0.006 2 586 57 57 GLY C C 174.301 0.000 1 587 57 57 GLY CA C 44.281 0.090 1 588 57 57 GLY N N 105.330 0.022 1 589 58 58 TYR H H 8.226 0.006 1 590 58 58 TYR HA H 4.274 0.006 1 591 58 58 TYR HB2 H 2.885 0.011 2 592 58 58 TYR HD1 H 7.212 0.007 3 593 58 58 TYR HD2 H 7.184 0.007 3 594 58 58 TYR HE1 H 6.831 0.001 3 595 58 58 TYR HE2 H 6.828 0.000 3 596 58 58 TYR CA C 59.018 0.056 1 597 58 58 TYR CB C 39.470 0.091 1 598 58 58 TYR CD1 C 132.710 0.056 3 599 58 58 TYR CD2 C 132.689 0.007 3 600 58 58 TYR CE1 C 118.265 0.050 3 601 58 58 TYR N N 121.156 0.050 1 602 60 60 TYR HA H 4.688 0.011 1 603 60 60 TYR HB2 H 3.263 0.005 2 604 60 60 TYR HB3 H 2.351 0.011 2 605 60 60 TYR C C 174.538 0.000 1 606 60 60 TYR CA C 55.173 0.045 1 607 60 60 TYR CB C 40.822 0.061 1 608 61 61 ILE H H 8.226 0.005 1 609 61 61 ILE HA H 4.852 0.005 1 610 61 61 ILE HB H 2.060 0.007 1 611 61 61 ILE HG12 H 1.513 0.005 2 612 61 61 ILE HG13 H 1.164 0.004 2 613 61 61 ILE HG2 H 0.689 0.009 1 614 61 61 ILE HD1 H 0.664 0.006 1 615 61 61 ILE C C 175.771 0.000 1 616 61 61 ILE CA C 59.242 0.020 1 617 61 61 ILE CB C 36.301 0.074 1 618 61 61 ILE CG1 C 27.710 0.000 1 619 61 61 ILE CG2 C 18.565 0.080 1 620 61 61 ILE CD1 C 12.046 0.043 1 621 61 61 ILE N N 122.975 0.029 1 622 62 62 LEU H H 9.655 0.005 1 623 62 62 LEU HA H 5.031 0.005 1 624 62 62 LEU HB2 H 1.380 0.009 2 625 62 62 LEU HG H 1.048 0.006 1 626 62 62 LEU HD1 H 0.330 0.013 2 627 62 62 LEU HD2 H -0.260 0.009 2 628 62 62 LEU CA C 53.326 0.036 1 629 62 62 LEU CB C 44.650 0.062 1 630 62 62 LEU CG C 29.765 0.067 1 631 62 62 LEU CD1 C 26.468 0.054 2 632 62 62 LEU CD2 C 26.672 0.046 2 633 62 62 LEU N N 131.716 0.055 1 634 63 63 PRO HA H 4.968 0.008 1 635 63 63 PRO HB2 H 2.476 0.008 2 636 63 63 PRO HB3 H 2.020 0.007 2 637 63 63 PRO HG2 H 2.005 0.012 2 638 63 63 PRO HD2 H 4.163 0.007 2 639 63 63 PRO HD3 H 3.653 0.006 2 640 63 63 PRO C C 176.502 0.000 1 641 63 63 PRO CA C 61.456 0.067 1 642 63 63 PRO CB C 33.390 0.022 1 643 63 63 PRO CG C 27.428 0.091 1 644 63 63 PRO CD C 51.106 0.043 1 645 64 64 GLN H H 8.614 0.006 1 646 64 64 GLN HA H 4.008 0.006 1 647 64 64 GLN HB2 H 2.140 0.008 2 648 64 64 GLN HB3 H 2.019 0.005 2 649 64 64 GLN HG2 H 2.440 0.006 2 650 64 64 GLN HG3 H 2.342 0.005 2 651 64 64 GLN HE21 H 7.596 0.003 2 652 64 64 GLN HE22 H 6.905 0.004 2 653 64 64 GLN C C 175.279 0.000 1 654 64 64 GLN CA C 57.434 0.052 1 655 64 64 GLN CB C 29.147 0.073 1 656 64 64 GLN CG C 33.637 0.049 1 657 64 64 GLN CD C 180.336 0.008 1 658 64 64 GLN N N 120.990 0.065 1 659 64 64 GLN NE2 N 112.086 0.022 1 660 65 65 GLY H H 8.799 0.003 1 661 65 65 GLY HA2 H 4.232 0.012 2 662 65 65 GLY HA3 H 3.893 0.009 2 663 65 65 GLY C C 170.919 0.000 1 664 65 65 GLY CA C 44.606 0.104 1 665 65 65 GLY N N 111.579 0.040 1 666 66 66 GLU H H 8.335 0.004 1 667 66 66 GLU HA H 4.794 0.006 1 668 66 66 GLU HB2 H 1.957 0.009 2 669 66 66 GLU HG2 H 2.244 0.008 2 670 66 66 GLU HG3 H 1.843 0.004 2 671 66 66 GLU C C 175.587 0.000 1 672 66 66 GLU CA C 55.736 0.094 1 673 66 66 GLU CB C 31.618 0.058 1 674 66 66 GLU CG C 35.988 0.081 1 675 66 66 GLU N N 117.521 0.040 1 676 67 67 TYR H H 9.161 0.042 1 677 67 67 TYR HA H 5.138 0.006 1 678 67 67 TYR HB2 H 3.783 0.010 2 679 67 67 TYR HB3 H 3.235 0.008 2 680 67 67 TYR HD1 H 7.057 0.004 3 681 67 67 TYR HE1 H 6.860 0.007 3 682 67 67 TYR CA C 55.603 0.031 1 683 67 67 TYR CB C 40.201 0.163 1 684 67 67 TYR CD1 C 133.688 0.060 3 685 67 67 TYR CE1 C 117.682 0.078 3 686 67 67 TYR N N 119.500 0.026 1 687 68 68 PRO HA H 3.640 0.008 1 688 68 68 PRO HB2 H 2.126 0.008 2 689 68 68 PRO HB3 H 2.072 0.003 2 690 68 68 PRO HG2 H 2.203 0.008 2 691 68 68 PRO HG3 H 1.928 0.007 2 692 68 68 PRO HD2 H 3.925 0.011 2 693 68 68 PRO HD3 H 3.844 0.007 2 694 68 68 PRO C C 173.438 0.000 1 695 68 68 PRO CA C 65.185 0.084 1 696 68 68 PRO CB C 32.472 0.021 1 697 68 68 PRO CG C 27.173 0.117 1 698 68 68 PRO CD C 51.749 0.058 1 699 69 69 GLU H H 6.918 0.002 1 700 69 69 GLU HA H 5.390 0.009 1 701 69 69 GLU HB2 H 2.187 0.004 2 702 69 69 GLU HB3 H 1.768 0.014 2 703 69 69 GLU HG2 H 2.079 0.008 2 704 69 69 GLU HG3 H 1.940 0.009 2 705 69 69 GLU C C 177.590 0.000 1 706 69 69 GLU CA C 54.511 0.075 1 707 69 69 GLU CB C 32.834 0.077 1 708 69 69 GLU CG C 35.986 0.066 1 709 69 69 GLU N N 112.813 0.026 1 710 70 70 TYR H H 8.603 0.003 1 711 70 70 TYR HA H 1.192 0.011 1 712 70 70 TYR HB2 H 2.336 0.006 2 713 70 70 TYR HB3 H 2.204 0.014 2 714 70 70 TYR C C 178.480 0.000 1 715 70 70 TYR CA C 58.165 0.049 1 716 70 70 TYR CB C 38.278 0.064 1 717 70 70 TYR N N 122.032 0.032 1 718 71 71 GLN H H 8.506 0.004 1 719 71 71 GLN HA H 3.790 0.007 1 720 71 71 GLN HB2 H 1.744 0.021 2 721 71 71 GLN HB3 H 1.753 0.028 2 722 71 71 GLN HG2 H 2.426 0.006 2 723 71 71 GLN HG3 H 2.058 0.008 2 724 71 71 GLN HE21 H 7.148 0.002 2 725 71 71 GLN HE22 H 6.218 0.006 2 726 71 71 GLN C C 179.994 0.000 1 727 71 71 GLN CA C 59.370 0.095 1 728 71 71 GLN CB C 26.915 0.067 1 729 71 71 GLN CG C 34.289 0.104 1 730 71 71 GLN CD C 179.625 0.009 1 731 71 71 GLN N N 123.441 0.040 1 732 71 71 GLN NE2 N 109.360 0.032 1 733 72 72 ARG H H 8.009 0.004 1 734 72 72 ARG HA H 4.381 0.005 1 735 72 72 ARG HB2 H 2.545 0.011 2 736 72 72 ARG HB3 H 2.422 0.008 2 737 72 72 ARG HG2 H 1.887 0.010 2 738 72 72 ARG HD2 H 3.414 0.006 2 739 72 72 ARG HE H 7.711 0.003 1 740 72 72 ARG C C 177.386 0.000 1 741 72 72 ARG CA C 56.207 0.050 1 742 72 72 ARG CB C 29.221 0.068 1 743 72 72 ARG CG C 27.821 0.085 1 744 72 72 ARG CD C 41.260 0.024 1 745 72 72 ARG N N 117.808 0.041 1 746 72 72 ARG NE N 83.134 0.006 1 747 73 73 TRP H H 7.278 0.003 1 748 73 73 TRP HA H 5.310 0.008 1 749 73 73 TRP HB2 H 3.457 0.005 2 750 73 73 TRP HB3 H 2.560 0.007 2 751 73 73 TRP HD1 H 6.046 0.004 1 752 73 73 TRP HE1 H 10.012 0.013 1 753 73 73 TRP HZ2 H 7.292 0.005 1 754 73 73 TRP HH2 H 6.700 0.005 1 755 73 73 TRP C C 174.707 0.000 1 756 73 73 TRP CA C 56.788 0.059 1 757 73 73 TRP CB C 27.501 0.083 1 758 73 73 TRP CD1 C 128.545 0.042 1 759 73 73 TRP CZ2 C 115.478 0.074 1 760 73 73 TRP CH2 C 123.102 0.028 1 761 73 73 TRP N N 116.548 0.021 1 762 73 73 TRP NE1 N 130.129 0.026 1 763 74 74 MET H H 7.640 0.004 1 764 74 74 MET HA H 4.008 0.005 1 765 74 74 MET HB2 H 2.786 0.008 2 766 74 74 MET HB3 H 2.363 0.010 2 767 74 74 MET HG2 H 2.875 0.009 2 768 74 74 MET HG3 H 2.598 0.006 2 769 74 74 MET HE H 2.404 0.004 1 770 74 74 MET C C 176.312 0.000 1 771 74 74 MET CA C 56.403 0.073 1 772 74 74 MET CB C 29.395 0.055 1 773 74 74 MET CG C 32.642 0.048 1 774 74 74 MET CE C 16.991 0.057 1 775 74 74 MET N N 113.086 0.045 1 776 75 75 GLY H H 7.568 0.004 1 777 75 75 GLY HA2 H 3.636 0.007 2 778 75 75 GLY HA3 H 2.838 0.007 2 779 75 75 GLY CA C 45.971 0.100 1 780 75 75 GLY N N 105.405 0.027 1 781 76 76 LEU HA H 4.312 0.006 1 782 76 76 LEU HB2 H 1.456 0.006 2 783 76 76 LEU HB3 H 1.289 0.006 2 784 76 76 LEU HG H 1.636 0.009 1 785 76 76 LEU HD1 H 0.731 0.007 2 786 76 76 LEU HD2 H 0.594 0.005 2 787 76 76 LEU C C 177.059 0.000 1 788 76 76 LEU CA C 55.870 0.089 1 789 76 76 LEU CB C 42.637 0.070 1 790 76 76 LEU CG C 28.322 0.076 1 791 76 76 LEU CD1 C 23.542 0.054 2 792 76 76 LEU CD2 C 24.133 0.052 2 793 77 77 ASN H H 7.455 0.002 1 794 77 77 ASN HA H 3.660 0.007 1 795 77 77 ASN HB2 H 3.272 0.012 2 796 77 77 ASN HB3 H 2.915 0.012 2 797 77 77 ASN HD21 H 7.899 0.002 2 798 77 77 ASN HD22 H 7.282 0.002 2 799 77 77 ASN C C 171.538 0.000 1 800 77 77 ASN CA C 51.214 0.061 1 801 77 77 ASN CB C 37.654 0.069 1 802 77 77 ASN N N 111.940 0.029 1 803 77 77 ASN ND2 N 115.558 0.056 1 804 78 78 ASP H H 7.703 0.004 1 805 78 78 ASP HA H 4.480 0.007 1 806 78 78 ASP HB2 H 3.168 0.010 2 807 78 78 ASP HB3 H 2.499 0.011 2 808 78 78 ASP C C 175.520 0.000 1 809 78 78 ASP CA C 52.370 0.065 1 810 78 78 ASP CB C 39.536 0.094 1 811 78 78 ASP N N 114.279 0.052 1 812 79 79 ARG H H 7.923 0.003 1 813 79 79 ARG HA H 4.682 0.009 1 814 79 79 ARG HB2 H 1.882 0.010 2 815 79 79 ARG HG2 H 1.667 0.005 2 816 79 79 ARG HD2 H 3.226 0.002 2 817 79 79 ARG HD3 H 3.188 0.003 2 818 79 79 ARG HE H 7.304 0.002 1 819 79 79 ARG C C 175.349 0.000 1 820 79 79 ARG CA C 55.778 0.087 1 821 79 79 ARG CB C 30.636 0.084 1 822 79 79 ARG CG C 26.933 0.100 1 823 79 79 ARG CD C 43.428 0.002 1 824 79 79 ARG N N 119.044 0.019 1 825 79 79 ARG NE N 85.255 0.012 1 826 80 80 LEU H H 7.476 0.005 1 827 80 80 LEU HA H 5.033 0.018 1 828 80 80 LEU HB2 H 1.549 0.011 2 829 80 80 LEU HB3 H 1.332 0.004 2 830 80 80 LEU HG H 1.776 0.007 1 831 80 80 LEU HD1 H 1.187 0.008 2 832 80 80 LEU HD2 H 0.860 0.006 2 833 80 80 LEU C C 176.558 0.000 1 834 80 80 LEU CA C 54.690 0.083 1 835 80 80 LEU CB C 48.331 0.095 1 836 80 80 LEU CG C 27.218 0.071 1 837 80 80 LEU CD1 C 23.830 0.090 2 838 80 80 LEU CD2 C 27.862 0.081 2 839 80 80 LEU N N 122.674 0.042 1 840 81 81 SER H H 8.881 0.005 1 841 81 81 SER HA H 3.828 0.008 1 842 81 81 SER HB2 H 3.362 0.006 2 843 81 81 SER HB3 H 2.882 0.006 2 844 81 81 SER C C 170.803 0.000 1 845 81 81 SER CA C 58.186 0.042 1 846 81 81 SER CB C 67.037 0.093 1 847 81 81 SER N N 109.238 0.032 1 848 82 82 SER H H 7.553 0.003 1 849 82 82 SER HA H 4.287 0.007 1 850 82 82 SER HB2 H 4.062 0.002 2 851 82 82 SER C C 174.065 0.000 1 852 82 82 SER CA C 59.084 0.052 1 853 82 82 SER CB C 65.783 0.060 1 854 82 82 SER N N 109.806 0.031 1 855 83 83 CYS H H 9.706 0.003 1 856 83 83 CYS HA H 6.429 0.015 1 857 83 83 CYS HB2 H 3.737 0.004 2 858 83 83 CYS HB3 H 3.648 0.015 2 859 83 83 CYS C C 171.808 0.000 1 860 83 83 CYS CA C 56.630 0.084 1 861 83 83 CYS CB C 32.563 0.063 1 862 83 83 CYS N N 112.819 0.043 1 863 84 84 ARG H H 10.108 0.003 1 864 84 84 ARG HA H 4.935 0.005 1 865 84 84 ARG HB2 H 1.668 0.008 2 866 84 84 ARG HB3 H 1.575 0.003 2 867 84 84 ARG HG2 H 1.297 0.012 2 868 84 84 ARG HD2 H 2.333 0.006 2 869 84 84 ARG HE H 6.573 0.001 1 870 84 84 ARG C C 173.198 0.000 1 871 84 84 ARG CA C 55.061 0.067 1 872 84 84 ARG CB C 34.240 0.055 1 873 84 84 ARG CG C 27.355 0.108 1 874 84 84 ARG CD C 43.267 0.043 1 875 84 84 ARG N N 119.637 0.029 1 876 84 84 ARG NE N 83.418 0.015 1 877 85 85 ALA H H 8.176 0.006 1 878 85 85 ALA HA H 3.112 0.007 1 879 85 85 ALA HB H 0.139 0.007 1 880 85 85 ALA C C 176.809 0.000 1 881 85 85 ALA CA C 51.456 0.092 1 882 85 85 ALA CB C 17.409 0.070 1 883 85 85 ALA N N 127.609 0.090 1 884 86 86 VAL H H 7.939 0.003 1 885 86 86 VAL HA H 3.676 0.004 1 886 86 86 VAL HB H 1.538 0.008 1 887 86 86 VAL HG1 H 0.699 0.019 2 888 86 86 VAL HG2 H 0.614 0.006 2 889 86 86 VAL C C 174.717 0.000 1 890 86 86 VAL CA C 62.021 0.099 1 891 86 86 VAL CB C 31.660 0.098 1 892 86 86 VAL CG1 C 21.443 0.091 2 893 86 86 VAL CG2 C 21.337 0.024 2 894 86 86 VAL N N 122.951 0.041 1 895 87 87 HIS H H 8.623 0.005 1 896 87 87 HIS HA H 4.667 0.005 1 897 87 87 HIS HB2 H 3.056 0.004 2 898 87 87 HIS HD2 H 7.176 0.006 1 899 87 87 HIS HE1 H 8.488 0.002 1 900 87 87 HIS C C 173.784 0.000 1 901 87 87 HIS CA C 54.092 0.079 1 902 87 87 HIS CB C 28.498 0.031 1 903 87 87 HIS CD2 C 119.990 0.071 1 904 87 87 HIS CE1 C 136.206 0.059 1 905 87 87 HIS N N 126.087 0.021 1 906 88 88 LEU H H 8.708 0.002 1 907 88 88 LEU HA H 4.552 0.006 1 908 88 88 LEU HB2 H 1.600 0.010 2 909 88 88 LEU HB3 H 1.474 0.009 2 910 88 88 LEU HG H 1.593 0.007 1 911 88 88 LEU HD1 H 0.798 0.010 2 912 88 88 LEU HD2 H 0.728 0.005 2 913 88 88 LEU CA C 52.434 0.045 1 914 88 88 LEU CB C 41.228 0.081 1 915 88 88 LEU CG C 27.265 0.090 1 916 88 88 LEU CD1 C 25.124 0.028 2 917 88 88 LEU CD2 C 23.497 0.059 2 918 88 88 LEU N N 126.519 0.017 1 919 89 89 PRO HA H 4.525 0.004 1 920 89 89 PRO HB2 H 2.270 0.004 2 921 89 89 PRO HB3 H 2.007 0.005 2 922 89 89 PRO HG2 H 1.904 0.006 2 923 89 89 PRO HG3 H 1.822 0.007 2 924 89 89 PRO HD2 H 3.674 0.005 2 925 89 89 PRO HD3 H 3.618 0.004 2 926 89 89 PRO C C 174.734 0.000 1 927 89 89 PRO CA C 62.188 0.081 1 928 89 89 PRO CB C 32.179 0.078 1 929 89 89 PRO CG C 27.401 0.029 1 930 89 89 PRO CD C 49.942 0.022 1 931 90 90 SER H H 8.688 0.009 1 932 90 90 SER HA H 4.384 0.008 1 933 90 90 SER HB2 H 3.901 0.008 2 934 90 90 SER HB3 H 3.853 0.006 2 935 90 90 SER C C 176.005 0.000 1 936 90 90 SER CA C 59.092 0.049 1 937 90 90 SER CB C 63.498 0.045 1 938 90 90 SER N N 117.587 0.065 1 939 91 91 GLY H H 8.643 0.003 1 940 91 91 GLY HA2 H 4.169 0.005 2 941 91 91 GLY HA3 H 3.890 0.011 2 942 91 91 GLY C C 175.548 0.000 1 943 91 91 GLY CA C 45.758 0.077 1 944 91 91 GLY N N 111.321 0.025 1 945 92 92 GLY H H 8.071 0.006 1 946 92 92 GLY HA2 H 3.914 0.004 2 947 92 92 GLY C C 173.357 0.000 1 948 92 92 GLY CA C 46.100 0.081 1 949 92 92 GLY N N 107.421 0.030 1 950 93 93 GLN H H 7.815 0.003 1 951 93 93 GLN HA H 4.480 0.004 1 952 93 93 GLN HB2 H 1.966 0.008 2 953 93 93 GLN HB3 H 1.789 0.012 2 954 93 93 GLN HG2 H 2.285 0.009 2 955 93 93 GLN HG3 H 2.236 0.006 2 956 93 93 GLN HE21 H 7.514 0.002 2 957 93 93 GLN HE22 H 6.873 0.003 2 958 93 93 GLN C C 174.285 0.000 1 959 93 93 GLN CA C 54.923 0.074 1 960 93 93 GLN CB C 30.234 0.094 1 961 93 93 GLN CG C 33.918 0.018 1 962 93 93 GLN CD C 180.510 0.011 1 963 93 93 GLN N N 117.981 0.015 1 964 93 93 GLN NE2 N 112.853 0.028 1 965 94 94 TYR H H 8.349 0.008 1 966 94 94 TYR HA H 4.498 0.010 1 967 94 94 TYR HB2 H 2.778 0.002 2 968 94 94 TYR HB3 H 2.699 0.012 2 969 94 94 TYR HD1 H 6.646 0.003 3 970 94 94 TYR HE1 H 6.836 0.003 3 971 94 94 TYR CA C 56.401 0.054 1 972 94 94 TYR CB C 40.819 0.082 1 973 94 94 TYR CD1 C 133.165 0.047 3 974 94 94 TYR CE1 C 118.908 0.063 3 975 94 94 TYR N N 118.625 0.070 1 976 95 95 LYS HA H 5.003 0.008 1 977 95 95 LYS HB2 H 2.075 0.005 2 978 95 95 LYS HB3 H 1.550 0.010 2 979 95 95 LYS HG2 H 1.271 0.009 2 980 95 95 LYS HD2 H 1.686 0.002 2 981 95 95 LYS HD3 H 1.541 0.004 2 982 95 95 LYS HE2 H 2.925 0.007 2 983 95 95 LYS HE3 H 2.759 0.006 2 984 95 95 LYS C C 172.959 0.000 1 985 95 95 LYS CA C 57.988 0.088 1 986 95 95 LYS CB C 35.081 0.052 1 987 95 95 LYS CG C 25.212 0.060 1 988 95 95 LYS CD C 29.151 0.070 1 989 95 95 LYS CE C 41.540 0.088 1 990 96 96 ILE H H 9.036 0.004 1 991 96 96 ILE HA H 4.835 0.010 1 992 96 96 ILE HB H 0.043 0.008 1 993 96 96 ILE HG12 H 0.895 0.004 2 994 96 96 ILE HG13 H 0.148 0.009 2 995 96 96 ILE HG2 H -0.435 0.009 1 996 96 96 ILE HD1 H -0.561 0.004 1 997 96 96 ILE CA C 59.333 0.057 1 998 96 96 ILE CB C 42.864 0.108 1 999 96 96 ILE CG1 C 28.654 0.054 1 1000 96 96 ILE CG2 C 15.069 0.022 1 1001 96 96 ILE CD1 C 13.085 0.066 1 1002 96 96 ILE N N 128.724 0.031 1 1003 97 97 GLN HA H 5.147 0.005 1 1004 97 97 GLN HB2 H 2.014 0.010 2 1005 97 97 GLN HB3 H 1.483 0.007 2 1006 97 97 GLN HG2 H 2.164 0.012 2 1007 97 97 GLN HE21 H 7.901 0.005 2 1008 97 97 GLN HE22 H 6.401 0.007 2 1009 97 97 GLN CA C 53.513 0.039 1 1010 97 97 GLN CB C 31.036 0.083 1 1011 97 97 GLN CG C 33.776 0.059 1 1012 97 97 GLN NE2 N 109.334 0.078 1 1013 98 98 ILE HA H 4.762 0.003 1 1014 98 98 ILE HB H 1.705 0.013 1 1015 98 98 ILE HG12 H 1.364 0.016 2 1016 98 98 ILE HG13 H 0.723 0.011 2 1017 98 98 ILE HG2 H 0.418 0.003 1 1018 98 98 ILE HD1 H 0.302 0.008 1 1019 98 98 ILE C C 173.271 0.000 1 1020 98 98 ILE CA C 59.633 0.052 1 1021 98 98 ILE CB C 40.701 0.089 1 1022 98 98 ILE CG1 C 25.430 0.078 1 1023 98 98 ILE CG2 C 18.167 0.016 1 1024 98 98 ILE CD1 C 12.863 0.027 1 1025 99 99 PHE H H 8.081 0.004 1 1026 99 99 PHE HA H 5.497 0.004 1 1027 99 99 PHE HB2 H 3.382 0.006 2 1028 99 99 PHE HD1 H 6.685 0.002 3 1029 99 99 PHE HE1 H 6.411 0.007 3 1030 99 99 PHE HZ H 5.573 0.004 1 1031 99 99 PHE C C 176.536 0.000 1 1032 99 99 PHE CA C 56.808 0.069 1 1033 99 99 PHE CB C 41.399 0.058 1 1034 99 99 PHE CD1 C 131.581 0.034 3 1035 99 99 PHE CZ C 128.445 0.049 1 1036 99 99 PHE N N 117.168 0.038 1 1037 100 100 GLU H H 8.932 0.003 1 1038 100 100 GLU HA H 4.357 0.006 1 1039 100 100 GLU HB2 H 2.449 0.006 2 1040 100 100 GLU HB3 H 2.309 0.012 2 1041 100 100 GLU HG2 H 2.686 0.008 2 1042 100 100 GLU HG3 H 2.346 0.008 2 1043 100 100 GLU C C 176.201 0.000 1 1044 100 100 GLU CA C 58.002 0.079 1 1045 100 100 GLU CB C 33.113 0.059 1 1046 100 100 GLU CG C 35.843 0.068 1 1047 100 100 GLU N N 121.272 0.020 1 1048 101 101 LYS H H 7.868 0.002 1 1049 101 101 LYS HA H 4.499 0.008 1 1050 101 101 LYS HB2 H 1.782 0.011 2 1051 101 101 LYS HB3 H 1.472 0.018 2 1052 101 101 LYS HG2 H 1.294 0.006 2 1053 101 101 LYS HG3 H 1.182 0.008 2 1054 101 101 LYS HD2 H 1.609 0.011 2 1055 101 101 LYS HD3 H 1.452 0.009 2 1056 101 101 LYS HE2 H 2.910 0.002 2 1057 101 101 LYS C C 176.135 0.000 1 1058 101 101 LYS CA C 54.142 0.053 1 1059 101 101 LYS CB C 35.732 0.095 1 1060 101 101 LYS CG C 25.838 0.087 1 1061 101 101 LYS CD C 29.173 0.083 1 1062 101 101 LYS N N 112.876 0.024 1 1063 102 102 GLY H H 8.596 0.003 1 1064 102 102 GLY HA2 H 3.833 0.007 2 1065 102 102 GLY HA3 H 3.784 0.007 2 1066 102 102 GLY CA C 44.843 0.058 1 1067 102 102 GLY N N 106.332 0.033 1 1068 103 103 ASP H H 7.887 0.004 1 1069 103 103 ASP HA H 3.075 0.004 1 1070 103 103 ASP HB2 H 2.607 0.010 2 1071 103 103 ASP HB3 H 2.391 0.013 2 1072 103 103 ASP C C 173.930 0.000 1 1073 103 103 ASP CA C 55.929 0.032 1 1074 103 103 ASP CB C 38.956 0.069 1 1075 104 104 PHE H H 7.913 0.009 1 1076 104 104 PHE HA H 2.574 0.011 1 1077 104 104 PHE HB2 H 2.954 0.003 2 1078 104 104 PHE HB3 H 2.070 0.003 2 1079 104 104 PHE HD1 H 6.605 0.004 3 1080 104 104 PHE HE1 H 7.231 0.007 3 1081 104 104 PHE HZ H 6.889 0.001 1 1082 104 104 PHE C C 174.965 0.000 1 1083 104 104 PHE CA C 55.149 0.097 1 1084 104 104 PHE CB C 35.453 0.024 1 1085 104 104 PHE CD1 C 131.341 0.034 3 1086 104 104 PHE CE1 C 131.554 0.030 3 1087 104 104 PHE CZ C 128.110 0.000 1 1088 104 104 PHE N N 111.416 0.045 1 1089 105 105 SER H H 6.474 0.002 1 1090 105 105 SER HA H 4.892 0.006 1 1091 105 105 SER HB2 H 3.775 0.008 2 1092 105 105 SER HB3 H 3.742 0.003 2 1093 105 105 SER C C 173.011 0.000 1 1094 105 105 SER CA C 56.953 0.089 1 1095 105 105 SER CB C 65.617 0.079 1 1096 105 105 SER N N 113.343 0.017 1 1097 106 106 GLY H H 8.372 0.002 1 1098 106 106 GLY HA2 H 4.102 0.009 2 1099 106 106 GLY HA3 H 3.857 0.010 2 1100 106 106 GLY C C 173.076 0.000 1 1101 106 106 GLY CA C 44.224 0.090 1 1102 106 106 GLY N N 106.215 0.043 1 1103 107 107 GLN H H 8.768 0.003 1 1104 107 107 GLN HA H 3.864 0.006 1 1105 107 107 GLN HB2 H 2.044 0.005 2 1106 107 107 GLN HB3 H 1.855 0.008 2 1107 107 107 GLN HG2 H 2.358 0.005 2 1108 107 107 GLN HG3 H 1.849 0.005 2 1109 107 107 GLN HE21 H 6.920 0.003 2 1110 107 107 GLN C C 173.404 0.000 1 1111 107 107 GLN CA C 57.185 0.092 1 1112 107 107 GLN CB C 29.460 0.055 1 1113 107 107 GLN CG C 33.761 0.042 1 1114 107 107 GLN CD C 180.060 0.000 1 1115 107 107 GLN N N 120.522 0.034 1 1116 107 107 GLN NE2 N 114.430 0.038 1 1117 108 108 MET H H 7.743 0.002 1 1118 108 108 MET HA H 4.956 0.006 1 1119 108 108 MET HB2 H 1.516 0.006 2 1120 108 108 MET HG2 H 1.459 0.007 2 1121 108 108 MET HG3 H 1.407 0.004 2 1122 108 108 MET HE H 1.789 0.002 1 1123 108 108 MET C C 175.463 0.000 1 1124 108 108 MET CA C 52.845 0.081 1 1125 108 108 MET CB C 35.308 0.073 1 1126 108 108 MET CG C 31.870 0.060 1 1127 108 108 MET CE C 17.182 0.010 1 1128 108 108 MET N N 124.763 0.020 1 1129 109 109 TYR H H 8.226 0.003 1 1130 109 109 TYR HA H 4.589 0.007 1 1131 109 109 TYR HB2 H 2.604 0.008 2 1132 109 109 TYR HB3 H 1.716 0.012 2 1133 109 109 TYR HD2 H 7.008 0.004 3 1134 109 109 TYR HE1 H 6.947 0.004 3 1135 109 109 TYR C C 173.293 0.000 1 1136 109 109 TYR CA C 57.486 0.073 1 1137 109 109 TYR CB C 41.966 0.052 1 1138 109 109 TYR CD2 C 133.613 0.056 3 1139 109 109 TYR CE1 C 118.221 0.042 3 1140 109 109 TYR N N 122.241 0.019 1 1141 110 110 GLU H H 8.801 0.004 1 1142 110 110 GLU HA H 5.445 0.004 1 1143 110 110 GLU HB2 H 2.014 0.008 2 1144 110 110 GLU HB3 H 1.894 0.006 2 1145 110 110 GLU HG2 H 2.081 0.008 2 1146 110 110 GLU HG3 H 2.010 0.008 2 1147 110 110 GLU C C 175.218 0.000 1 1148 110 110 GLU CA C 53.896 0.090 1 1149 110 110 GLU CB C 34.023 0.102 1 1150 110 110 GLU CG C 37.480 0.023 1 1151 110 110 GLU N N 122.940 0.036 1 1152 111 111 THR H H 8.864 0.005 1 1153 111 111 THR HA H 5.234 0.008 1 1154 111 111 THR HB H 4.393 0.008 1 1155 111 111 THR HG2 H 1.471 0.004 1 1156 111 111 THR C C 171.350 0.000 1 1157 111 111 THR CA C 59.644 0.073 1 1158 111 111 THR CB C 70.644 0.053 1 1159 111 111 THR CG2 C 19.954 0.094 1 1160 111 111 THR N N 118.038 0.039 1 1161 112 112 THR H H 8.162 0.003 1 1162 112 112 THR HA H 5.183 0.007 1 1163 112 112 THR HB H 4.960 0.005 1 1164 112 112 THR HG2 H 1.496 0.005 1 1165 112 112 THR C C 173.545 0.000 1 1166 112 112 THR CA C 61.099 0.080 1 1167 112 112 THR CB C 70.292 0.103 1 1168 112 112 THR CG2 C 21.264 0.072 1 1169 112 112 THR N N 114.951 0.029 1 1170 113 113 GLU H H 8.444 0.002 1 1171 113 113 GLU HA H 4.741 0.007 1 1172 113 113 GLU HB2 H 2.343 0.003 2 1173 113 113 GLU HB3 H 1.922 0.006 2 1174 113 113 GLU HG2 H 2.462 0.004 2 1175 113 113 GLU HG3 H 2.336 0.003 2 1176 113 113 GLU C C 174.860 0.000 1 1177 113 113 GLU CA C 54.438 0.096 1 1178 113 113 GLU CB C 33.732 0.031 1 1179 113 113 GLU CG C 35.715 0.065 1 1180 113 113 GLU N N 121.717 0.043 1 1181 114 114 ASP H H 8.333 0.002 1 1182 114 114 ASP HA H 4.784 0.007 1 1183 114 114 ASP HB2 H 3.310 0.006 2 1184 114 114 ASP HB3 H 2.543 0.003 2 1185 114 114 ASP C C 176.100 0.000 1 1186 114 114 ASP CA C 55.791 0.088 1 1187 114 114 ASP CB C 40.934 0.078 1 1188 114 114 ASP N N 118.774 0.019 1 1189 115 115 CYS H H 8.992 0.003 1 1190 115 115 CYS HA H 4.937 0.005 1 1191 115 115 CYS HB2 H 2.353 0.003 2 1192 115 115 CYS HB3 H 1.030 0.005 2 1193 115 115 CYS CA C 55.562 0.102 1 1194 115 115 CYS CB C 28.371 0.098 1 1195 115 115 CYS N N 121.173 0.019 1 1196 116 116 PRO HA H 3.943 0.011 1 1197 116 116 PRO HB2 H 1.888 0.011 2 1198 116 116 PRO HG2 H 1.961 0.026 2 1199 116 116 PRO HG3 H 1.897 0.007 2 1200 116 116 PRO HD2 H 3.973 0.005 2 1201 116 116 PRO HD3 H 3.463 0.006 2 1202 116 116 PRO C C 175.726 0.000 1 1203 116 116 PRO CA C 64.160 0.108 1 1204 116 116 PRO CB C 31.707 0.020 1 1205 116 116 PRO CG C 26.166 0.066 1 1206 116 116 PRO CD C 50.538 0.088 1 1207 117 117 SER H H 7.176 0.002 1 1208 117 117 SER HA H 4.911 0.005 1 1209 117 117 SER HB2 H 3.959 0.006 2 1210 117 117 SER HB3 H 3.533 0.011 2 1211 117 117 SER C C 175.187 0.000 1 1212 117 117 SER CA C 56.859 0.055 1 1213 117 117 SER CB C 62.493 0.066 1 1214 117 117 SER N N 111.722 0.015 1 1215 118 118 ILE H H 8.681 0.004 1 1216 118 118 ILE HA H 3.972 0.007 1 1217 118 118 ILE HB H 1.791 0.009 1 1218 118 118 ILE HG12 H 1.524 0.006 2 1219 118 118 ILE HG13 H 1.046 0.003 2 1220 118 118 ILE HG2 H 1.012 0.006 1 1221 118 118 ILE HD1 H 0.647 0.011 1 1222 118 118 ILE C C 178.589 0.000 1 1223 118 118 ILE CA C 64.814 0.067 1 1224 118 118 ILE CB C 38.526 0.065 1 1225 118 118 ILE CG2 C 18.180 0.108 1 1226 118 118 ILE CD1 C 14.831 0.030 1 1227 118 118 ILE N N 131.968 0.040 1 1228 119 119 MET H H 8.963 0.003 1 1229 119 119 MET HA H 4.260 0.005 1 1230 119 119 MET HB2 H 2.106 0.006 2 1231 119 119 MET HB3 H 1.914 0.008 2 1232 119 119 MET HG2 H 2.655 0.006 2 1233 119 119 MET HG3 H 2.401 0.009 2 1234 119 119 MET HE H 1.954 0.003 1 1235 119 119 MET C C 178.621 0.000 1 1236 119 119 MET CA C 58.431 0.074 1 1237 119 119 MET CB C 31.463 0.118 1 1238 119 119 MET CG C 32.715 0.027 1 1239 119 119 MET CE C 16.760 0.052 1 1240 119 119 MET N N 123.635 0.026 1 1241 120 120 GLU H H 7.669 0.002 1 1242 120 120 GLU HA H 3.883 0.011 1 1243 120 120 GLU HB2 H 1.948 0.006 2 1244 120 120 GLU HB3 H 1.848 0.004 2 1245 120 120 GLU HG2 H 2.258 0.001 2 1246 120 120 GLU HG3 H 2.210 0.003 2 1247 120 120 GLU C C 177.232 0.000 1 1248 120 120 GLU CA C 58.751 0.102 1 1249 120 120 GLU CB C 29.623 0.084 1 1250 120 120 GLU N N 117.664 0.022 1 1251 121 121 GLN H H 7.282 0.002 1 1252 121 121 GLN HA H 3.860 0.005 1 1253 121 121 GLN HB2 H 1.524 0.006 2 1254 121 121 GLN HB3 H 0.887 0.009 2 1255 121 121 GLN HG2 H 1.530 0.005 2 1256 121 121 GLN HG3 H 1.177 0.011 2 1257 121 121 GLN HE21 H 7.047 0.002 2 1258 121 121 GLN HE22 H 6.801 0.002 2 1259 121 121 GLN C C 176.310 0.000 1 1260 121 121 GLN CA C 57.775 0.084 1 1261 121 121 GLN CB C 29.711 0.071 1 1262 121 121 GLN CG C 32.952 0.046 1 1263 121 121 GLN CD C 179.153 0.008 1 1264 121 121 GLN N N 113.878 0.021 1 1265 121 121 GLN NE2 N 111.297 0.055 1 1266 122 122 PHE H H 7.841 0.003 1 1267 122 122 PHE HA H 4.370 0.009 1 1268 122 122 PHE HB2 H 2.782 0.009 2 1269 122 122 PHE HB3 H 2.378 0.007 2 1270 122 122 PHE HD1 H 6.588 0.004 3 1271 122 122 PHE HE1 H 7.344 0.005 3 1272 122 122 PHE HZ H 7.165 0.005 1 1273 122 122 PHE C C 174.168 0.000 1 1274 122 122 PHE CA C 56.234 0.092 1 1275 122 122 PHE CB C 40.353 0.070 1 1276 122 122 PHE CD1 C 131.641 0.052 3 1277 122 122 PHE CE1 C 131.512 0.045 3 1278 122 122 PHE CZ C 129.074 0.042 1 1279 122 122 PHE N N 113.646 0.033 1 1280 123 123 HIS H H 7.496 0.003 1 1281 123 123 HIS HA H 4.828 0.009 1 1282 123 123 HIS HB2 H 3.465 0.003 2 1283 123 123 HIS HD2 H 7.247 0.002 1 1284 123 123 HIS HE1 H 8.541 0.001 1 1285 123 123 HIS C C 173.936 0.000 1 1286 123 123 HIS CA C 56.225 0.067 1 1287 123 123 HIS CB C 25.960 0.043 1 1288 123 123 HIS CD2 C 119.795 0.107 1 1289 123 123 HIS CE1 C 135.916 0.009 1 1290 123 123 HIS N N 114.332 0.026 1 1291 124 124 MET H H 6.927 0.003 1 1292 124 124 MET HA H 4.792 0.006 1 1293 124 124 MET HB2 H 2.194 0.006 2 1294 124 124 MET HB3 H 1.712 0.007 2 1295 124 124 MET HG2 H 2.577 0.009 2 1296 124 124 MET HG3 H 2.539 0.010 2 1297 124 124 MET HE H 2.029 0.004 1 1298 124 124 MET C C 174.322 0.000 1 1299 124 124 MET CA C 54.847 0.067 1 1300 124 124 MET CB C 37.773 0.044 1 1301 124 124 MET CG C 31.549 0.035 1 1302 124 124 MET CE C 16.908 0.047 1 1303 124 124 MET N N 115.415 0.027 1 1304 125 125 ARG H H 8.875 0.003 1 1305 125 125 ARG HA H 4.389 0.009 1 1306 125 125 ARG HB2 H 1.917 0.008 2 1307 125 125 ARG HB3 H 1.860 0.014 2 1308 125 125 ARG HG2 H 1.710 0.006 2 1309 125 125 ARG HD2 H 3.230 0.009 2 1310 125 125 ARG HE H 7.272 0.002 1 1311 125 125 ARG C C 175.413 0.000 1 1312 125 125 ARG CA C 56.690 0.077 1 1313 125 125 ARG CB C 32.064 0.057 1 1314 125 125 ARG CG C 27.910 0.046 1 1315 125 125 ARG CD C 43.347 0.032 1 1316 125 125 ARG N N 118.516 0.027 1 1317 125 125 ARG NE N 84.582 0.014 1 1318 126 126 GLU H H 7.607 0.002 1 1319 126 126 GLU HA H 4.915 0.007 1 1320 126 126 GLU HB2 H 2.102 0.009 2 1321 126 126 GLU HB3 H 1.965 0.007 2 1322 126 126 GLU HG2 H 2.216 0.002 2 1323 126 126 GLU C C 174.597 0.000 1 1324 126 126 GLU CA C 54.312 0.090 1 1325 126 126 GLU CB C 34.637 0.093 1 1326 126 126 GLU CG C 35.841 0.000 1 1327 126 126 GLU N N 115.160 0.019 1 1328 127 127 ILE H H 8.130 0.003 1 1329 127 127 ILE HA H 4.417 0.010 1 1330 127 127 ILE HB H 1.488 0.006 1 1331 127 127 ILE HG12 H 1.284 0.006 2 1332 127 127 ILE HG13 H 0.836 0.008 2 1333 127 127 ILE HG2 H 1.012 0.007 1 1334 127 127 ILE HD1 H 0.347 0.006 1 1335 127 127 ILE CA C 61.187 0.118 1 1336 127 127 ILE CB C 40.622 0.107 1 1337 127 127 ILE CG1 C 27.364 0.032 1 1338 127 127 ILE CG2 C 18.239 0.056 1 1339 127 127 ILE CD1 C 13.981 0.033 1 1340 127 127 ILE N N 118.704 0.028 1 1341 128 128 HIS H H 7.950 0.006 1 1342 128 128 HIS HA H 4.717 0.004 1 1343 128 128 HIS HB2 H 3.150 0.007 2 1344 128 128 HIS HB3 H 2.452 0.013 2 1345 128 128 HIS HD2 H 7.244 0.004 1 1346 128 128 HIS HE1 H 8.562 0.003 1 1347 128 128 HIS C C 173.480 0.000 1 1348 128 128 HIS CA C 56.532 0.066 1 1349 128 128 HIS CB C 32.192 0.046 1 1350 128 128 HIS CD2 C 119.229 0.011 1 1351 128 128 HIS CE1 C 136.625 0.055 1 1352 128 128 HIS N N 119.246 0.089 1 1353 129 129 SER H H 8.017 0.003 1 1354 129 129 SER HA H 4.624 0.006 1 1355 129 129 SER HB2 H 4.506 0.010 2 1356 129 129 SER HB3 H 4.285 0.016 2 1357 129 129 SER C C 173.375 0.000 1 1358 129 129 SER CA C 59.615 0.042 1 1359 129 129 SER CB C 64.907 0.108 1 1360 129 129 SER N N 106.452 0.029 1 1361 130 130 CYS H H 9.948 0.006 1 1362 130 130 CYS HA H 5.811 0.006 1 1363 130 130 CYS HB2 H 3.050 0.004 2 1364 130 130 CYS HB3 H 2.818 0.007 2 1365 130 130 CYS CA C 57.764 0.083 1 1366 130 130 CYS CB C 29.995 0.051 1 1367 130 130 CYS N N 115.212 0.043 1 1368 131 131 LYS HB2 H 1.867 0.003 2 1369 131 131 LYS HB3 H 1.679 0.006 2 1370 131 131 LYS HG2 H 1.528 0.004 2 1371 131 131 LYS HD2 H 1.685 0.001 2 1372 131 131 LYS HE2 H 3.052 0.002 2 1373 131 131 LYS CB C 32.694 0.037 1 1374 131 131 LYS CG C 24.691 0.052 1 1375 131 131 LYS CD C 29.245 0.027 1 1376 131 131 LYS CE C 42.249 0.023 1 1377 133 133 LEU HA H 4.157 0.011 1 1378 133 133 LEU HB2 H 1.709 0.008 2 1379 133 133 LEU HB3 H 1.349 0.011 2 1380 133 133 LEU HG H 1.523 0.005 1 1381 133 133 LEU HD1 H 0.754 0.005 2 1382 133 133 LEU HD2 H 0.743 0.005 2 1383 133 133 LEU CA C 56.912 0.057 1 1384 133 133 LEU CB C 41.993 0.050 1 1385 133 133 LEU CG C 28.536 0.072 1 1386 133 133 LEU CD1 C 25.265 0.090 2 1387 133 133 LEU CD2 C 23.679 0.037 2 1388 134 134 GLU HA H 4.623 0.006 1 1389 134 134 GLU HB2 H 1.894 0.004 2 1390 134 134 GLU HB3 H 1.596 0.007 2 1391 134 134 GLU HG2 H 2.167 0.010 2 1392 134 134 GLU HG3 H 2.145 0.007 2 1393 134 134 GLU CA C 55.397 0.072 1 1394 134 134 GLU CB C 33.061 0.051 1 1395 134 134 GLU CG C 34.769 0.047 1 1396 135 135 GLY HA2 H 3.864 0.011 2 1397 135 135 GLY HA3 H 3.234 0.008 2 1398 135 135 GLY CA C 44.438 0.051 1 1399 136 136 VAL HA H 4.698 0.013 1 1400 136 136 VAL HB H 1.800 0.004 1 1401 136 136 VAL HG1 H 0.985 0.003 2 1402 136 136 VAL HG2 H 0.906 0.005 2 1403 136 136 VAL CA C 62.150 0.088 1 1404 136 136 VAL CB C 34.843 0.071 1 1405 136 136 VAL CG1 C 22.244 0.034 2 1406 136 136 VAL CG2 C 22.285 0.083 2 1407 137 137 TRP HA H 5.324 0.010 1 1408 137 137 TRP HB2 H 3.061 0.009 2 1409 137 137 TRP HB3 H 2.589 0.008 2 1410 137 137 TRP HD1 H 6.899 0.002 1 1411 137 137 TRP HE1 H 9.069 0.004 1 1412 137 137 TRP HE3 H 7.338 0.006 1 1413 137 137 TRP HZ2 H 7.076 0.003 1 1414 137 137 TRP HZ3 H 7.296 0.006 1 1415 137 137 TRP HH2 H 6.914 0.002 1 1416 137 137 TRP C C 173.179 0.000 1 1417 137 137 TRP CA C 55.594 0.067 1 1418 137 137 TRP CB C 32.828 0.075 1 1419 137 137 TRP CD1 C 126.574 0.069 1 1420 137 137 TRP CE3 C 119.799 0.067 1 1421 137 137 TRP CZ2 C 113.744 0.046 1 1422 137 137 TRP CZ3 C 124.037 0.034 1 1423 137 137 TRP CH2 C 125.164 0.073 1 1424 137 137 TRP NE1 N 123.651 0.066 1 1425 138 138 ILE H H 9.451 0.008 1 1426 138 138 ILE HA H 4.966 0.013 1 1427 138 138 ILE HB H 1.575 0.007 1 1428 138 138 ILE HG12 H 1.492 0.010 2 1429 138 138 ILE HG13 H 0.657 0.009 2 1430 138 138 ILE HG2 H 0.330 0.008 1 1431 138 138 ILE HD1 H 0.788 0.008 1 1432 138 138 ILE C C 176.454 0.000 1 1433 138 138 ILE CA C 53.022 0.092 1 1434 138 138 ILE CB C 41.844 0.000 1 1435 138 138 ILE CG1 C 27.682 0.000 1 1436 138 138 ILE CG2 C 17.512 0.023 1 1437 138 138 ILE CD1 C 14.688 0.055 1 1438 138 138 ILE N N 119.317 0.036 1 1439 139 139 PHE H H 8.970 0.005 1 1440 139 139 PHE HA H 5.469 0.009 1 1441 139 139 PHE HB2 H 3.039 0.016 2 1442 139 139 PHE HB3 H 2.985 0.010 2 1443 139 139 PHE HD1 H 6.165 0.004 3 1444 139 139 PHE HE1 H 5.452 0.004 3 1445 139 139 PHE HZ H 6.258 0.007 1 1446 139 139 PHE C C 174.696 0.000 1 1447 139 139 PHE CA C 52.909 0.047 1 1448 139 139 PHE CB C 41.064 0.043 1 1449 139 139 PHE CD1 C 128.939 0.051 3 1450 139 139 PHE CE1 C 130.031 0.037 3 1451 139 139 PHE CZ C 129.031 0.090 1 1452 139 139 PHE N N 125.178 0.091 1 1453 140 140 TYR H H 8.963 0.003 1 1454 140 140 TYR HA H 5.768 0.006 1 1455 140 140 TYR HB2 H 3.583 0.008 2 1456 140 140 TYR HB3 H 3.313 0.003 2 1457 140 140 TYR HE1 H 6.642 0.008 3 1458 140 140 TYR C C 177.131 0.000 1 1459 140 140 TYR CA C 56.381 0.090 1 1460 140 140 TYR CB C 39.708 0.036 1 1461 140 140 TYR CE1 C 118.163 0.013 3 1462 140 140 TYR N N 116.487 0.035 1 1463 141 141 GLU H H 9.267 0.011 1 1464 141 141 GLU HA H 4.414 0.006 1 1465 141 141 GLU HB2 H 2.531 0.007 2 1466 141 141 GLU HB3 H 2.372 0.014 2 1467 141 141 GLU HG2 H 2.649 0.015 2 1468 141 141 GLU HG3 H 2.327 0.010 2 1469 141 141 GLU C C 175.133 0.000 1 1470 141 141 GLU CA C 59.028 0.066 1 1471 141 141 GLU CB C 33.542 0.081 1 1472 141 141 GLU CG C 35.903 0.089 1 1473 141 141 GLU N N 122.475 0.073 1 1474 142 142 LEU H H 8.073 0.003 1 1475 142 142 LEU HA H 4.990 0.007 1 1476 142 142 LEU HB2 H 1.456 0.006 2 1477 142 142 LEU HG H 1.557 0.004 1 1478 142 142 LEU HD1 H 0.977 0.009 2 1479 142 142 LEU HD2 H 0.897 0.004 2 1480 142 142 LEU CA C 52.041 0.042 1 1481 142 142 LEU CB C 41.983 0.060 1 1482 142 142 LEU CG C 27.215 0.062 1 1483 142 142 LEU CD1 C 22.254 0.027 2 1484 142 142 LEU CD2 C 25.102 0.099 2 1485 142 142 LEU N N 113.384 0.029 1 1486 143 143 PRO HA H 4.159 0.009 1 1487 143 143 PRO HB2 H 2.440 0.006 2 1488 143 143 PRO HB3 H 1.818 0.007 2 1489 143 143 PRO HG2 H 2.055 0.008 2 1490 143 143 PRO HG3 H 2.011 0.005 2 1491 143 143 PRO HD2 H 3.658 0.002 2 1492 143 143 PRO HD3 H 3.605 0.007 2 1493 143 143 PRO C C 175.520 0.000 1 1494 143 143 PRO CA C 62.477 0.066 1 1495 143 143 PRO CB C 32.235 0.052 1 1496 143 143 PRO CG C 27.876 0.082 1 1497 143 143 PRO CD C 50.937 0.049 1 1498 144 144 ASN H H 9.679 0.006 1 1499 144 144 ASN HA H 3.156 0.007 1 1500 144 144 ASN HB2 H 2.712 0.005 2 1501 144 144 ASN HB3 H 2.551 0.007 2 1502 144 144 ASN HD21 H 7.384 0.002 2 1503 144 144 ASN HD22 H 6.759 0.002 2 1504 144 144 ASN C C 173.158 0.000 1 1505 144 144 ASN CA C 54.195 0.082 1 1506 144 144 ASN CB C 36.604 0.079 1 1507 144 144 ASN CG C 178.186 0.011 1 1508 144 144 ASN N N 112.877 0.020 1 1509 144 144 ASN ND2 N 112.532 0.037 1 1510 145 145 TYR H H 7.878 0.003 1 1511 145 145 TYR HA H 2.823 0.020 1 1512 145 145 TYR HB2 H 2.947 0.010 2 1513 145 145 TYR HB3 H 1.867 0.011 2 1514 145 145 TYR HD1 H 6.694 0.004 3 1515 145 145 TYR HE1 H 6.714 0.005 3 1516 145 145 TYR C C 174.804 0.000 1 1517 145 145 TYR CA C 55.044 0.083 1 1518 145 145 TYR CB C 33.819 0.048 1 1519 145 145 TYR CD1 C 132.455 0.060 3 1520 145 145 TYR CE1 C 118.012 0.050 3 1521 145 145 TYR N N 112.152 0.046 1 1522 146 146 ARG H H 6.139 0.009 1 1523 146 146 ARG HA H 4.854 0.011 1 1524 146 146 ARG HB2 H 1.911 0.008 2 1525 146 146 ARG HB3 H 1.586 0.008 2 1526 146 146 ARG HG2 H 1.609 0.005 2 1527 146 146 ARG HD2 H 3.213 0.003 2 1528 146 146 ARG HE H 7.038 0.001 1 1529 146 146 ARG C C 174.697 0.000 1 1530 146 146 ARG CA C 53.676 0.045 1 1531 146 146 ARG CB C 34.069 0.094 1 1532 146 146 ARG CG C 27.140 0.051 1 1533 146 146 ARG CD C 43.301 0.041 1 1534 146 146 ARG N N 116.510 0.027 1 1535 146 146 ARG NE N 85.175 0.005 1 1536 147 147 GLY H H 8.339 0.007 1 1537 147 147 GLY HA2 H 4.305 0.009 2 1538 147 147 GLY HA3 H 3.891 0.012 2 1539 147 147 GLY C C 173.868 0.000 1 1540 147 147 GLY CA C 44.305 0.097 1 1541 147 147 GLY N N 105.694 0.045 1 1542 148 148 ARG H H 8.623 0.003 1 1543 148 148 ARG HA H 4.089 0.010 1 1544 148 148 ARG HB2 H 1.836 0.010 2 1545 148 148 ARG HB3 H 1.676 0.007 2 1546 148 148 ARG HG2 H 1.852 0.010 2 1547 148 148 ARG HG3 H 1.522 0.009 2 1548 148 148 ARG HD2 H 3.287 0.008 2 1549 148 148 ARG HD3 H 3.170 0.009 2 1550 148 148 ARG HE H 7.612 0.002 1 1551 148 148 ARG CA C 57.553 0.076 1 1552 148 148 ARG CB C 30.925 0.091 1 1553 148 148 ARG CG C 27.501 0.059 1 1554 148 148 ARG CD C 43.390 0.059 1 1555 148 148 ARG N N 120.807 0.086 1 1556 148 148 ARG NE N 85.175 0.016 1 1557 149 149 GLN HA H 4.916 0.009 1 1558 149 149 GLN HB2 H 1.766 0.007 2 1559 149 149 GLN HB3 H 1.553 0.005 2 1560 149 149 GLN HG2 H 2.505 0.005 2 1561 149 149 GLN HG3 H 2.333 0.005 2 1562 149 149 GLN HE21 H 8.305 0.006 2 1563 149 149 GLN HE22 H 7.940 0.003 2 1564 149 149 GLN C C 175.150 0.000 1 1565 149 149 GLN CA C 53.587 0.065 1 1566 149 149 GLN CB C 32.550 0.047 1 1567 149 149 GLN CG C 34.617 0.054 1 1568 149 149 GLN CD C 178.893 0.003 1 1569 149 149 GLN NE2 N 115.036 0.014 1 1570 150 150 TYR H H 8.734 0.007 1 1571 150 150 TYR HA H 4.952 0.004 1 1572 150 150 TYR HB2 H 3.578 0.005 2 1573 150 150 TYR HB3 H 2.538 0.011 2 1574 150 150 TYR HD1 H 7.201 0.000 3 1575 150 150 TYR HE1 H 6.723 0.003 3 1576 150 150 TYR C C 174.093 0.000 1 1577 150 150 TYR CA C 56.010 0.033 1 1578 150 150 TYR CB C 41.007 0.036 1 1579 150 150 TYR CE1 C 116.906 0.035 3 1580 150 150 TYR N N 116.484 0.051 1 1581 151 151 LEU H H 8.283 0.006 1 1582 151 151 LEU HA H 4.369 0.019 1 1583 151 151 LEU HB2 H 1.920 0.012 2 1584 151 151 LEU HB3 H 1.177 0.012 2 1585 151 151 LEU HG H 1.346 0.006 1 1586 151 151 LEU HD1 H 0.749 0.007 2 1587 151 151 LEU C C 175.332 0.000 1 1588 151 151 LEU CA C 55.040 0.080 1 1589 151 151 LEU CB C 44.434 0.084 1 1590 151 151 LEU CG C 27.420 0.046 1 1591 151 151 LEU CD1 C 26.134 0.044 2 1592 151 151 LEU N N 125.691 0.058 1 1593 152 152 LEU H H 9.318 0.010 1 1594 152 152 LEU HG H 1.124 0.000 1 1595 152 152 LEU HD1 H 0.712 0.005 2 1596 152 152 LEU HD2 H -0.557 0.004 2 1597 152 152 LEU CD1 C 21.874 0.016 2 1598 152 152 LEU CD2 C 13.420 0.065 2 1599 152 152 LEU N N 131.018 0.053 1 1600 158 158 ARG HA H 3.130 0.000 1 1601 158 158 ARG HE H 7.508 0.003 1 1602 158 158 ARG CB C 36.413 0.000 1 1603 158 158 ARG CG C 30.522 0.000 1 1604 158 158 ARG CD C 43.079 0.000 1 1605 158 158 ARG NE N 85.649 0.004 1 1606 159 159 LYS H H 7.872 0.005 1 1607 159 159 LYS HA H 5.279 0.005 1 1608 159 159 LYS HB2 H 1.938 0.005 2 1609 159 159 LYS HB3 H 1.568 0.008 2 1610 159 159 LYS HG2 H 1.331 0.006 2 1611 159 159 LYS HG3 H 1.185 0.007 2 1612 159 159 LYS HD2 H 1.610 0.003 2 1613 159 159 LYS HE2 H 2.884 0.008 2 1614 159 159 LYS CA C 53.206 0.032 1 1615 159 159 LYS CB C 33.874 0.078 1 1616 159 159 LYS CG C 23.960 0.075 1 1617 159 159 LYS CD C 27.562 0.053 1 1618 159 159 LYS CE C 42.098 0.020 1 1619 159 159 LYS N N 115.103 0.058 1 1620 160 160 PRO HA H 1.050 0.009 1 1621 160 160 PRO HB2 H 1.506 0.009 2 1622 160 160 PRO HB3 H 1.009 0.009 2 1623 160 160 PRO HG2 H 1.739 0.010 2 1624 160 160 PRO HD2 H 4.091 0.008 2 1625 160 160 PRO HD3 H 3.412 0.008 2 1626 160 160 PRO C C 177.638 0.000 1 1627 160 160 PRO CA C 63.650 0.095 1 1628 160 160 PRO CB C 31.331 0.056 1 1629 160 160 PRO CD C 49.553 0.109 1 1630 161 161 ILE H H 7.184 0.003 1 1631 161 161 ILE HA H 4.190 0.004 1 1632 161 161 ILE HB H 1.658 0.004 1 1633 161 161 ILE HG12 H 1.332 0.009 2 1634 161 161 ILE HG13 H 1.258 0.002 2 1635 161 161 ILE HG2 H 0.736 0.006 1 1636 161 161 ILE HD1 H 0.739 0.004 1 1637 161 161 ILE C C 178.509 0.000 1 1638 161 161 ILE CA C 60.814 0.099 1 1639 161 161 ILE CB C 37.613 0.046 1 1640 161 161 ILE CG1 C 29.098 0.046 1 1641 161 161 ILE CG2 C 18.249 0.053 1 1642 161 161 ILE CD1 C 13.748 0.017 1 1643 161 161 ILE N N 113.996 0.023 1 1644 162 162 ASP H H 8.156 0.003 1 1645 162 162 ASP HA H 4.592 0.007 1 1646 162 162 ASP HB2 H 3.278 0.003 2 1647 162 162 ASP HB3 H 3.125 0.007 2 1648 162 162 ASP C C 178.561 0.000 1 1649 162 162 ASP CA C 57.284 0.063 1 1650 162 162 ASP CB C 41.253 0.060 1 1651 162 162 ASP N N 123.956 0.028 1 1652 163 163 TRP H H 7.603 0.005 1 1653 163 163 TRP HA H 5.323 0.008 1 1654 163 163 TRP HB2 H 3.282 0.005 2 1655 163 163 TRP HB3 H 2.495 0.013 2 1656 163 163 TRP HD1 H 6.214 0.009 1 1657 163 163 TRP HE1 H 9.766 0.006 1 1658 163 163 TRP HE3 H 7.098 0.007 1 1659 163 163 TRP HZ2 H 7.290 0.003 1 1660 163 163 TRP HZ3 H 6.468 0.005 1 1661 163 163 TRP HH2 H 6.507 0.004 1 1662 163 163 TRP C C 175.641 0.000 1 1663 163 163 TRP CA C 57.211 0.076 1 1664 163 163 TRP CB C 26.962 0.085 1 1665 163 163 TRP CD1 C 127.172 0.049 1 1666 163 163 TRP CE3 C 120.936 0.055 1 1667 163 163 TRP CZ2 C 114.096 0.039 1 1668 163 163 TRP CZ3 C 119.602 0.058 1 1669 163 163 TRP CH2 C 123.218 0.040 1 1670 163 163 TRP N N 116.679 0.042 1 1671 163 163 TRP NE1 N 130.648 0.012 1 1672 164 164 GLY H H 7.819 0.002 1 1673 164 164 GLY HA2 H 3.769 0.009 2 1674 164 164 GLY HA3 H 4.563 0.005 2 1675 164 164 GLY C C 174.092 0.000 1 1676 164 164 GLY CA C 45.078 0.083 1 1677 164 164 GLY N N 107.964 0.028 1 1678 165 165 ALA H H 7.113 0.002 1 1679 165 165 ALA HA H 4.512 0.007 1 1680 165 165 ALA HB H 0.821 0.005 1 1681 165 165 ALA C C 176.248 0.000 1 1682 165 165 ALA CA C 51.417 0.039 1 1683 165 165 ALA CB C 22.940 0.065 1 1684 165 165 ALA N N 123.926 0.022 1 1685 166 166 ALA H H 8.686 0.006 1 1686 166 166 ALA HA H 4.203 0.006 1 1687 166 166 ALA HB H 1.433 0.002 1 1688 166 166 ALA C C 176.100 0.000 1 1689 166 166 ALA CA C 51.712 0.085 1 1690 166 166 ALA CB C 19.337 0.027 1 1691 166 166 ALA N N 122.216 0.019 1 1692 167 167 SER H H 7.643 0.002 1 1693 167 167 SER HA H 4.925 0.004 1 1694 167 167 SER HB2 H 4.153 0.009 2 1695 167 167 SER HB3 H 3.775 0.007 2 1696 167 167 SER CA C 55.249 0.060 1 1697 167 167 SER CB C 64.918 0.093 1 1698 167 167 SER N N 114.014 0.022 1 1699 168 168 PRO HA H 4.595 0.003 1 1700 168 168 PRO HB2 H 1.661 0.003 2 1701 168 168 PRO HB3 H 1.226 0.008 2 1702 168 168 PRO HG2 H 1.674 0.007 2 1703 168 168 PRO HD2 H 3.713 0.005 2 1704 168 168 PRO HD3 H 3.657 0.008 2 1705 168 168 PRO C C 174.060 0.000 1 1706 168 168 PRO CA C 62.798 0.060 1 1707 168 168 PRO CB C 30.391 0.056 1 1708 168 168 PRO CG C 26.755 0.066 1 1709 168 168 PRO CD C 49.673 0.013 1 1710 169 169 ALA H H 7.470 0.002 1 1711 169 169 ALA HA H 4.478 0.006 1 1712 169 169 ALA HB H 1.456 0.002 1 1713 169 169 ALA C C 176.021 0.000 1 1714 169 169 ALA CA C 53.876 0.071 1 1715 169 169 ALA CB C 18.405 0.034 1 1716 169 169 ALA N N 123.220 0.024 1 1717 170 170 VAL H H 7.294 0.003 1 1718 170 170 VAL HA H 4.461 0.008 1 1719 170 170 VAL HB H 1.606 0.009 1 1720 170 170 VAL HG1 H 0.783 0.010 2 1721 170 170 VAL HG2 H 0.476 0.005 2 1722 170 170 VAL C C 175.353 0.000 1 1723 170 170 VAL CA C 62.395 0.100 1 1724 170 170 VAL CB C 35.885 0.083 1 1725 170 170 VAL CG1 C 22.048 0.056 2 1726 170 170 VAL CG2 C 20.931 0.027 2 1727 170 170 VAL N N 126.139 0.019 1 1728 171 171 GLN H H 8.546 0.003 1 1729 171 171 GLN HA H 4.756 0.004 1 1730 171 171 GLN HB2 H 2.531 0.009 2 1731 171 171 GLN HB3 H 1.485 0.005 2 1732 171 171 GLN HG2 H 2.534 0.004 2 1733 171 171 GLN HG3 H 2.337 0.007 2 1734 171 171 GLN HE21 H 7.707 0.002 2 1735 171 171 GLN HE22 H 7.108 0.003 2 1736 171 171 GLN C C 175.174 0.000 1 1737 171 171 GLN CA C 55.476 0.066 1 1738 171 171 GLN CB C 33.917 0.089 1 1739 171 171 GLN CG C 36.271 0.075 1 1740 171 171 GLN CD C 180.306 0.016 1 1741 171 171 GLN N N 118.924 0.023 1 1742 171 171 GLN NE2 N 114.487 0.058 1 1743 172 172 SER H H 8.362 0.003 1 1744 172 172 SER HA H 4.548 0.006 1 1745 172 172 SER HB2 H 4.219 0.012 2 1746 172 172 SER C C 172.626 0.000 1 1747 172 172 SER CA C 59.161 0.062 1 1748 172 172 SER CB C 65.760 0.091 1 1749 172 172 SER N N 112.085 0.032 1 1750 173 173 PHE H H 8.937 0.003 1 1751 173 173 PHE HA H 6.369 0.008 1 1752 173 173 PHE HB2 H 3.773 0.014 2 1753 173 173 PHE HB3 H 3.524 0.008 2 1754 173 173 PHE HD1 H 6.987 0.004 3 1755 173 173 PHE HE1 H 7.255 0.009 3 1756 173 173 PHE HZ H 7.048 0.001 1 1757 173 173 PHE C C 173.985 0.000 1 1758 173 173 PHE CA C 56.819 0.083 1 1759 173 173 PHE CB C 43.292 0.095 1 1760 173 173 PHE CD1 C 132.342 0.075 3 1761 173 173 PHE CE1 C 131.153 0.027 3 1762 173 173 PHE CZ C 128.940 0.050 1 1763 173 173 PHE N N 111.676 0.027 1 1764 174 174 ARG H H 9.537 0.005 1 1765 174 174 ARG HA H 5.256 0.006 1 1766 174 174 ARG HB2 H 1.735 0.010 2 1767 174 174 ARG HB3 H 1.671 0.011 2 1768 174 174 ARG HG2 H 1.548 0.008 2 1769 174 174 ARG HG3 H 1.284 0.006 2 1770 174 174 ARG HD2 H 2.368 0.006 2 1771 174 174 ARG HD3 H 2.173 0.006 2 1772 174 174 ARG HE H 6.675 0.002 1 1773 174 174 ARG C C 173.578 0.000 1 1774 174 174 ARG CA C 54.621 0.075 1 1775 174 174 ARG CB C 34.351 0.083 1 1776 174 174 ARG CG C 25.912 0.061 1 1777 174 174 ARG CD C 43.210 0.080 1 1778 174 174 ARG N N 116.005 0.019 1 1779 174 174 ARG NE N 83.959 0.001 1 1780 175 175 ARG H H 8.472 0.005 1 1781 175 175 ARG HA H 3.570 0.011 1 1782 175 175 ARG HB2 H 0.806 0.010 2 1783 175 175 ARG HB3 H 0.163 0.016 2 1784 175 175 ARG HG2 H 1.652 0.004 2 1785 175 175 ARG HG3 H -0.631 0.008 2 1786 175 175 ARG HD2 H 2.801 0.012 2 1787 175 175 ARG HD3 H 1.656 0.007 2 1788 175 175 ARG HE H 6.750 0.002 1 1789 175 175 ARG C C 177.417 0.000 1 1790 175 175 ARG CA C 54.678 0.056 1 1791 175 175 ARG CB C 30.072 0.083 1 1792 175 175 ARG CG C 23.768 0.076 1 1793 175 175 ARG CD C 43.207 0.088 1 1794 175 175 ARG N N 121.788 0.052 1 1795 175 175 ARG NE N 85.454 0.020 1 1796 176 176 ILE H H 7.886 0.004 1 1797 176 176 ILE HA H 4.048 0.004 1 1798 176 176 ILE HB H 1.635 0.010 1 1799 176 176 ILE HG12 H 1.376 0.010 2 1800 176 176 ILE HG13 H 0.888 0.007 2 1801 176 176 ILE HG2 H 0.765 0.006 1 1802 176 176 ILE HD1 H 0.658 0.007 1 1803 176 176 ILE CA C 62.225 0.135 1 1804 176 176 ILE CB C 36.194 0.075 1 1805 176 176 ILE CG1 C 27.085 0.094 1 1806 176 176 ILE CG2 C 17.974 0.052 1 1807 176 176 ILE CD1 C 13.940 0.053 1 1808 176 176 ILE N N 121.400 0.024 1 1809 177 177 VAL H H 8.067 0.006 1 1810 177 177 VAL HA H 4.187 0.003 1 1811 177 177 VAL HB H 1.986 0.002 1 1812 177 177 VAL HG1 H 0.573 0.004 2 1813 177 177 VAL HG2 H 0.581 0.005 2 1814 177 177 VAL C C 174.682 0.000 1 1815 177 177 VAL CA C 60.993 0.045 1 1816 177 177 VAL CB C 33.601 0.044 1 1817 177 177 VAL CG1 C 21.066 0.071 2 1818 177 177 VAL CG2 C 19.403 0.022 2 1819 177 177 VAL N N 124.602 0.050 1 1820 178 178 GLU H H 7.898 0.004 1 1821 178 178 GLU HA H 4.095 0.003 1 1822 178 178 GLU HB2 H 1.979 0.007 2 1823 178 178 GLU HB3 H 1.842 0.005 2 1824 178 178 GLU HG2 H 2.212 0.006 2 1825 178 178 GLU HG3 H 2.165 0.005 2 1826 178 178 GLU CA C 57.660 0.071 1 1827 178 178 GLU CB C 31.346 0.076 1 1828 178 178 GLU CG C 35.805 0.108 1 1829 178 178 GLU N N 127.814 0.035 1 stop_ save_ save_g18v_assignments_secondary _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $gS-G18V stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $TMSP _Mol_system_component_name gamma-S-G18V _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 2 SER H H 8.760 0.000 1 2 2 2 SER N N 115.914 0.000 1 3 19 19 ARG H H 8.745 0.000 1 4 19 19 ARG N N 127.695 0.000 1 5 32 32 THR H H 7.827 0.002 1 6 32 32 THR N N 109.796 0.011 1 7 33 33 TYR CB C 39.923 0.000 1 8 34 34 LEU H H 7.306 0.005 1 9 34 34 LEU CA C 54.104 0.094 1 10 34 34 LEU CB C 44.333 0.087 1 11 34 34 LEU N N 118.648 0.015 1 12 35 35 SER H H 9.192 0.005 1 13 35 35 SER CA C 59.721 0.027 1 14 35 35 SER CB C 63.778 0.009 1 15 35 35 SER N N 120.082 0.059 1 16 36 36 ARG H H 7.889 0.001 1 17 36 36 ARG CA C 54.814 0.000 1 18 36 36 ARG CB C 32.418 0.000 1 19 36 36 ARG N N 119.026 0.045 1 20 37 37 CYS H H 9.680 0.002 1 21 37 37 CYS N N 117.745 0.081 1 22 61 61 ILE H H 8.304 0.000 1 23 61 61 ILE N N 123.723 0.000 1 24 64 64 GLN H H 8.554 0.000 1 25 64 64 GLN N N 120.777 0.000 1 26 72 72 ARG H H 8.043 0.000 1 27 72 72 ARG N N 117.988 0.000 1 28 79 79 ARG H H 7.858 0.003 1 29 79 79 ARG CB C 30.968 0.000 1 30 79 79 ARG N N 119.120 0.015 1 31 87 87 HIS H H 8.659 0.000 1 32 87 87 HIS N N 126.025 0.000 1 33 88 88 LEU H H 8.677 0.000 1 34 88 88 LEU N N 126.848 0.000 1 stop_ save_