data_34139 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; LysF1 sh3b domain structure ; _BMRB_accession_number 34139 _BMRB_flat_file_name bmr34139.str _Entry_type original _Submission_date 2017-05-19 _Accession_date 2017-05-19 _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 Benesik M. . . 2 Novacek J. . . 3 Janda L. . . 4 Dopitova R. . . 5 Pernisova M. . . 6 Melkova K. . . 7 Tisakova L. . . 8 Doskar J. . . 9 Zidek L. . . 10 Hejatko J. . . 11 Pantucek R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 583 "13C chemical shifts" 439 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-26 update BMRB 'update entry citation' 2017-09-15 original author 'original release' stop_ _Original_release_date 2017-09-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Role of SH3b binding domain in a natural deletion mutant of Kayvirus endolysin LysF1 with a broad range of lytic activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28852930 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Benesik M. . . 2 Novacek J. . . 3 Janda L. . . 4 Dopitova R. . . 5 Pernisova M. . . 6 Melkova K. . . 7 Tisakova L. . . 8 Doskar J. . . 9 Zidek L. . . 10 Hejatko J. . . 11 Pantucek R. . . stop_ _Journal_abbreviation 'Virus Genes' _Journal_volume 54 _Journal_issue 1 _Journal_ISSN 1572-994X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 130 _Page_last 139 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sh3b domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11530.995 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; ETPATRPVTGSWKKNQYGTW YKPENATFVNGNQPIVTRIG SPFLNAPVGGNLPAGATIVY DEVCIQAGHIWIGYNAYNGN RVYCPVRTCQGVPPNQIPGV AWGVFK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 THR 3 PRO 4 ALA 5 THR 6 ARG 7 PRO 8 VAL 9 THR 10 GLY 11 SER 12 TRP 13 LYS 14 LYS 15 ASN 16 GLN 17 TYR 18 GLY 19 THR 20 TRP 21 TYR 22 LYS 23 PRO 24 GLU 25 ASN 26 ALA 27 THR 28 PHE 29 VAL 30 ASN 31 GLY 32 ASN 33 GLN 34 PRO 35 ILE 36 VAL 37 THR 38 ARG 39 ILE 40 GLY 41 SER 42 PRO 43 PHE 44 LEU 45 ASN 46 ALA 47 PRO 48 VAL 49 GLY 50 GLY 51 ASN 52 LEU 53 PRO 54 ALA 55 GLY 56 ALA 57 THR 58 ILE 59 VAL 60 TYR 61 ASP 62 GLU 63 VAL 64 CYS 65 ILE 66 GLN 67 ALA 68 GLY 69 HIS 70 ILE 71 TRP 72 ILE 73 GLY 74 TYR 75 ASN 76 ALA 77 TYR 78 ASN 79 GLY 80 ASN 81 ARG 82 VAL 83 TYR 84 CYS 85 PRO 86 VAL 87 ARG 88 THR 89 CYS 90 GLN 91 GLY 92 VAL 93 PRO 94 PRO 95 ASN 96 GLN 97 ILE 98 PRO 99 GLY 100 VAL 101 ALA 102 TRP 103 GLY 104 VAL 105 PHE 106 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Kayvirus 1857843 Viruses . Kayvirus . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM Na-phosphate, 0.25 mM [U-99% 13C; U-99% 15N] sh3b domain, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Na-phosphate 20 mM 'natural abundance' $entity_1 0.25 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNH_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNH NOESY' _Sample_label $sample_1 save_ save_3D_HCH_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCH NOESY' _Sample_label $sample_1 save_ save_3D_HCH_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCH NOESY' _Sample_label $sample_1 save_ save_1D_H_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1D H' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HNH NOESY' '3D HCH NOESY' '1D H' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLU HA H 4.416 0.006 . 2 1 1 GLU HB2 H 2.033 0.001 . 3 1 1 GLU HB3 H 1.933 0.002 . 4 1 1 GLU HG2 H 2.263 0.002 . 5 1 1 GLU HG3 H 2.263 0.002 . 6 1 1 GLU C C 176.077 0.000 . 7 1 1 GLU CA C 56.306 0.044 . 8 1 1 GLU CB C 30.552 0.023 . 9 1 1 GLU CG C 36.190 0.013 . 10 2 2 THR H H 8.465 0.002 . 11 2 2 THR HA H 4.600 0.000 . 12 2 2 THR HB H 4.160 0.002 . 13 2 2 THR HG2 H 1.245 0.001 . 14 2 2 THR C C 172.816 0.000 . 15 2 2 THR CA C 59.867 0.047 . 16 2 2 THR CB C 69.742 0.047 . 17 2 2 THR CG2 C 21.384 0.053 . 18 2 2 THR N N 118.977 0.016 . 19 3 3 PRO HA H 4.398 0.004 . 20 3 3 PRO HB2 H 2.315 0.004 . 21 3 3 PRO HB3 H 1.914 0.002 . 22 3 3 PRO HG2 H 2.049 0.004 . 23 3 3 PRO HG3 H 1.991 0.005 . 24 3 3 PRO HD2 H 3.875 0.002 . 25 3 3 PRO HD3 H 3.716 0.001 . 26 3 3 PRO C C 176.692 0.006 . 27 3 3 PRO CA C 63.340 0.038 . 28 3 3 PRO CB C 32.143 0.036 . 29 3 3 PRO CG C 27.461 0.052 . 30 3 3 PRO CD C 51.112 0.075 . 31 4 4 ALA H H 8.413 0.002 . 32 4 4 ALA HA H 4.326 0.006 . 33 4 4 ALA HB H 1.410 0.002 . 34 4 4 ALA C C 178.038 0.004 . 35 4 4 ALA CA C 52.689 0.042 . 36 4 4 ALA CB C 19.235 0.033 . 37 4 4 ALA N N 124.116 0.019 . 38 5 5 THR H H 8.072 0.003 . 39 5 5 THR HA H 4.266 0.003 . 40 5 5 THR HB H 4.162 0.002 . 41 5 5 THR HG2 H 1.171 0.001 . 42 5 5 THR C C 174.300 0.003 . 43 5 5 THR CA C 61.636 0.059 . 44 5 5 THR CB C 69.811 0.025 . 45 5 5 THR CG2 C 21.771 0.010 . 46 5 5 THR N N 113.124 0.021 . 47 6 6 ARG H H 8.280 0.002 . 48 6 6 ARG HA H 4.647 0.000 . 49 6 6 ARG HB2 H 1.847 0.002 . 50 6 6 ARG HB3 H 1.742 0.003 . 51 6 6 ARG HG2 H 1.679 0.003 . 52 6 6 ARG HG3 H 1.679 0.003 . 53 6 6 ARG HD2 H 3.210 0.001 . 54 6 6 ARG HD3 H 3.210 0.001 . 55 6 6 ARG C C 174.095 0.000 . 56 6 6 ARG CA C 53.967 0.014 . 57 6 6 ARG CB C 30.327 0.040 . 58 6 6 ARG CG C 26.816 0.045 . 59 6 6 ARG CD C 43.399 0.012 . 60 6 6 ARG N N 124.599 0.012 . 61 7 7 PRO HA H 4.496 0.005 . 62 7 7 PRO HB2 H 2.298 0.003 . 63 7 7 PRO HB3 H 1.915 0.002 . 64 7 7 PRO HG2 H 2.034 0.002 . 65 7 7 PRO HG3 H 2.034 0.002 . 66 7 7 PRO HD2 H 3.839 0.003 . 67 7 7 PRO HD3 H 3.636 0.002 . 68 7 7 PRO C C 177.056 0.000 . 69 7 7 PRO CA C 63.022 0.035 . 70 7 7 PRO CB C 32.123 0.048 . 71 7 7 PRO CG C 27.511 0.025 . 72 7 7 PRO CD C 50.677 0.031 . 73 8 8 VAL H H 8.437 0.004 . 74 8 8 VAL HA H 4.199 0.001 . 75 8 8 VAL HB H 2.138 0.001 . 76 8 8 VAL HG1 H 0.981 0.003 . 77 8 8 VAL HG2 H 0.981 0.003 . 78 8 8 VAL C C 176.636 0.001 . 79 8 8 VAL CA C 62.551 0.067 . 80 8 8 VAL CB C 32.761 0.043 . 81 8 8 VAL CG1 C 21.026 0.157 . 82 8 8 VAL CG2 C 21.026 0.157 . 83 8 8 VAL N N 120.904 0.019 . 84 9 9 THR H H 8.204 0.002 . 85 9 9 THR HA H 4.368 0.001 . 86 9 9 THR HB H 4.284 0.001 . 87 9 9 THR HG2 H 1.158 0.000 . 88 9 9 THR C C 174.821 0.000 . 89 9 9 THR CA C 61.695 0.041 . 90 9 9 THR CB C 69.620 0.000 . 91 9 9 THR CG2 C 21.439 0.003 . 92 9 9 THR N N 116.591 0.030 . 93 10 10 GLY H H 8.354 0.000 . 94 10 10 GLY N N 111.147 0.000 . 95 11 11 SER HA H 4.505 0.007 . 96 11 11 SER HB2 H 3.884 0.018 . 97 11 11 SER HB3 H 3.765 0.008 . 98 11 11 SER C C 173.844 0.000 . 99 11 11 SER CA C 58.000 0.064 . 100 11 11 SER CB C 64.211 0.031 . 101 12 12 TRP H H 8.178 0.003 . 102 12 12 TRP HA H 4.555 0.008 . 103 12 12 TRP HB2 H 3.395 0.003 . 104 12 12 TRP HB3 H 3.184 0.008 . 105 12 12 TRP HD1 H 7.375 0.002 . 106 12 12 TRP HE1 H 10.104 0.000 . 107 12 12 TRP HE3 H 7.474 0.003 . 108 12 12 TRP HZ2 H 7.280 0.002 . 109 12 12 TRP HZ3 H 6.955 0.002 . 110 12 12 TRP HH2 H 6.854 0.001 . 111 12 12 TRP C C 176.505 0.004 . 112 12 12 TRP CA C 58.068 0.065 . 113 12 12 TRP CB C 30.942 0.050 . 114 12 12 TRP CD1 C 127.851 0.053 . 115 12 12 TRP CE3 C 119.763 0.101 . 116 12 12 TRP CZ2 C 114.090 0.049 . 117 12 12 TRP CZ3 C 121.914 0.076 . 118 12 12 TRP CH2 C 124.601 0.042 . 119 12 12 TRP N N 121.726 0.014 . 120 12 12 TRP NE1 N 128.710 0.000 . 121 13 13 LYS H H 8.754 0.005 . 122 13 13 LYS HA H 4.627 0.008 . 123 13 13 LYS HB2 H 1.593 0.017 . 124 13 13 LYS HB3 H 0.996 0.008 . 125 13 13 LYS HG2 H 1.335 0.005 . 126 13 13 LYS HG3 H 1.335 0.005 . 127 13 13 LYS HD2 H 1.672 0.012 . 128 13 13 LYS HD3 H 1.672 0.012 . 129 13 13 LYS HE2 H 2.986 0.001 . 130 13 13 LYS HE3 H 2.986 0.001 . 131 13 13 LYS C C 172.856 0.004 . 132 13 13 LYS CA C 55.151 0.049 . 133 13 13 LYS CB C 36.764 0.036 . 134 13 13 LYS CG C 25.472 0.068 . 135 13 13 LYS CD C 29.303 0.023 . 136 13 13 LYS CE C 42.318 0.022 . 137 13 13 LYS N N 123.186 0.013 . 138 14 14 LYS H H 8.112 0.003 . 139 14 14 LYS HA H 4.755 0.010 . 140 14 14 LYS HB2 H 0.826 0.009 . 141 14 14 LYS HB3 H -0.544 0.007 . 142 14 14 LYS HG2 H 0.887 0.006 . 143 14 14 LYS HG3 H -0.054 0.003 . 144 14 14 LYS HD2 H 1.271 0.002 . 145 14 14 LYS HD3 H 1.100 0.003 . 146 14 14 LYS HE2 H 2.739 0.003 . 147 14 14 LYS HE3 H 2.639 0.002 . 148 14 14 LYS C C 177.536 0.000 . 149 14 14 LYS CA C 54.318 0.051 . 150 14 14 LYS CB C 33.413 0.035 . 151 14 14 LYS CG C 23.326 0.055 . 152 14 14 LYS CD C 28.983 0.043 . 153 14 14 LYS CE C 41.473 0.026 . 154 14 14 LYS N N 121.341 0.019 . 155 15 15 ASN H H 8.576 0.002 . 156 15 15 ASN HA H 5.060 0.006 . 157 15 15 ASN HB2 H 3.565 0.010 . 158 15 15 ASN HB3 H 2.939 0.007 . 159 15 15 ASN HD21 H 7.538 0.000 . 160 15 15 ASN HD22 H 7.863 0.000 . 161 15 15 ASN C C 177.539 0.000 . 162 15 15 ASN CA C 50.793 0.033 . 163 15 15 ASN CB C 39.141 0.054 . 164 15 15 ASN N N 123.951 0.023 . 165 15 15 ASN ND2 N 112.268 0.001 . 166 16 16 GLN HA H 4.064 0.006 . 167 16 16 GLN HB2 H 1.880 0.004 . 168 16 16 GLN HB3 H 1.754 0.003 . 169 16 16 GLN HG2 H 1.506 0.004 . 170 16 16 GLN HG3 H 1.506 0.004 . 171 16 16 GLN HE21 H 7.275 0.003 . 172 16 16 GLN HE22 H 6.835 0.002 . 173 16 16 GLN C C 175.859 0.000 . 174 16 16 GLN CA C 57.786 0.035 . 175 16 16 GLN CB C 27.883 0.077 . 176 16 16 GLN CG C 32.335 0.013 . 177 16 16 GLN NE2 N 112.654 0.028 . 178 17 17 TYR H H 7.598 0.003 . 179 17 17 TYR HA H 4.655 0.005 . 180 17 17 TYR HB2 H 3.487 0.010 . 181 17 17 TYR HB3 H 2.830 0.008 . 182 17 17 TYR HD1 H 6.995 0.002 . 183 17 17 TYR HE1 H 6.744 0.002 . 184 17 17 TYR C C 175.822 0.005 . 185 17 17 TYR CA C 57.113 0.030 . 186 17 17 TYR CB C 37.972 0.034 . 187 17 17 TYR CD1 C 132.833 0.119 . 188 17 17 TYR CE1 C 118.530 0.042 . 189 17 17 TYR N N 119.281 0.019 . 190 18 18 GLY H H 7.993 0.003 . 191 18 18 GLY HA2 H 4.375 0.006 . 192 18 18 GLY HA3 H 3.346 0.004 . 193 18 18 GLY C C 173.323 0.000 . 194 18 18 GLY CA C 45.133 0.018 . 195 18 18 GLY N N 106.365 0.010 . 196 19 19 THR H H 7.790 0.004 . 197 19 19 THR HA H 4.189 0.010 . 198 19 19 THR HB H 4.097 0.006 . 199 19 19 THR HG2 H 1.082 0.007 . 200 19 19 THR C C 173.969 0.009 . 201 19 19 THR CA C 62.132 0.067 . 202 19 19 THR CB C 69.062 0.025 . 203 19 19 THR CG2 C 23.717 0.024 . 204 19 19 THR N N 120.043 0.023 . 205 20 20 TRP H H 8.058 0.003 . 206 20 20 TRP HA H 5.712 0.007 . 207 20 20 TRP HB2 H 3.172 0.014 . 208 20 20 TRP HB3 H 3.025 0.012 . 209 20 20 TRP HD1 H 7.482 0.004 . 210 20 20 TRP HE1 H 10.271 0.006 . 211 20 20 TRP HE3 H 7.340 0.004 . 212 20 20 TRP HZ2 H 7.429 0.002 . 213 20 20 TRP HZ3 H 6.880 0.002 . 214 20 20 TRP HH2 H 7.135 0.004 . 215 20 20 TRP C C 176.008 0.006 . 216 20 20 TRP CA C 56.565 0.048 . 217 20 20 TRP CB C 30.619 0.052 . 218 20 20 TRP CD1 C 127.047 0.134 . 219 20 20 TRP CE3 C 119.672 0.055 . 220 20 20 TRP CZ2 C 114.964 0.051 . 221 20 20 TRP CZ3 C 121.370 0.065 . 222 20 20 TRP CH2 C 124.783 0.144 . 223 20 20 TRP N N 129.726 0.027 . 224 20 20 TRP NE1 N 129.146 0.018 . 225 21 21 TYR H H 10.349 0.002 . 226 21 21 TYR HA H 6.351 0.007 . 227 21 21 TYR HB2 H 3.256 0.009 . 228 21 21 TYR HB3 H 2.889 0.011 . 229 21 21 TYR HD1 H 7.047 0.004 . 230 21 21 TYR HE1 H 6.562 0.003 . 231 21 21 TYR C C 173.622 0.004 . 232 21 21 TYR CA C 56.336 0.085 . 233 21 21 TYR CB C 44.046 0.041 . 234 21 21 TYR CD1 C 133.902 0.054 . 235 21 21 TYR CE1 C 117.649 0.043 . 236 21 21 TYR N N 123.162 0.017 . 237 22 22 LYS H H 8.916 0.005 . 238 22 22 LYS HA H 4.764 0.002 . 239 22 22 LYS HB2 H 0.839 0.004 . 240 22 22 LYS HB3 H 0.733 0.003 . 241 22 22 LYS HG2 H 0.560 0.005 . 242 22 22 LYS HG3 H 0.368 0.004 . 243 22 22 LYS HD2 H 0.676 0.002 . 244 22 22 LYS HD3 H 0.000 0.002 . 245 22 22 LYS HE2 H 2.168 0.005 . 246 22 22 LYS HE3 H 2.168 0.005 . 247 22 22 LYS C C 172.546 0.000 . 248 22 22 LYS CA C 53.741 0.055 . 249 22 22 LYS CB C 34.008 0.020 . 250 22 22 LYS CG C 22.360 0.035 . 251 22 22 LYS CD C 28.698 0.021 . 252 22 22 LYS CE C 41.507 0.009 . 253 22 22 LYS N N 119.223 0.046 . 254 23 23 PRO HA H 4.789 0.005 . 255 23 23 PRO HB2 H 2.401 0.003 . 256 23 23 PRO HB3 H 1.959 0.005 . 257 23 23 PRO HG2 H 2.135 0.003 . 258 23 23 PRO HG3 H 2.135 0.003 . 259 23 23 PRO HD2 H 3.832 0.005 . 260 23 23 PRO HD3 H 3.602 0.003 . 261 23 23 PRO C C 176.823 0.000 . 262 23 23 PRO CA C 62.716 0.060 . 263 23 23 PRO CB C 32.038 0.048 . 264 23 23 PRO CG C 27.629 0.072 . 265 23 23 PRO CD C 51.003 0.056 . 266 24 24 GLU H H 7.783 0.002 . 267 24 24 GLU HA H 3.980 0.006 . 268 24 24 GLU HB2 H 1.953 0.007 . 269 24 24 GLU HB3 H 1.953 0.007 . 270 24 24 GLU HG2 H 2.044 0.004 . 271 24 24 GLU HG3 H 1.815 0.007 . 272 24 24 GLU C C 170.882 0.001 . 273 24 24 GLU CA C 58.037 0.051 . 274 24 24 GLU CB C 33.285 0.074 . 275 24 24 GLU CG C 37.485 0.018 . 276 24 24 GLU N N 125.443 0.014 . 277 25 25 ASN H H 8.122 0.005 . 278 25 25 ASN HA H 5.397 0.009 . 279 25 25 ASN HB2 H 2.627 0.005 . 280 25 25 ASN HB3 H 2.627 0.005 . 281 25 25 ASN HD21 H 6.863 0.000 . 282 25 25 ASN HD22 H 7.643 0.000 . 283 25 25 ASN C C 173.665 0.005 . 284 25 25 ASN CA C 51.755 0.031 . 285 25 25 ASN CB C 39.528 0.028 . 286 25 25 ASN N N 122.345 0.033 . 287 25 25 ASN ND2 N 112.513 0.002 . 288 26 26 ALA H H 7.078 0.005 . 289 26 26 ALA HA H 4.440 0.008 . 290 26 26 ALA HB H 1.431 0.007 . 291 26 26 ALA C C 172.875 0.007 . 292 26 26 ALA CA C 51.590 0.032 . 293 26 26 ALA CB C 19.669 0.034 . 294 26 26 ALA N N 126.524 0.013 . 295 27 27 THR H H 8.025 0.002 . 296 27 27 THR HA H 5.168 0.012 . 297 27 27 THR HB H 3.822 0.004 . 298 27 27 THR HG2 H 1.008 0.006 . 299 27 27 THR C C 172.863 0.007 . 300 27 27 THR CA C 62.265 0.076 . 301 27 27 THR CB C 71.088 0.050 . 302 27 27 THR CG2 C 21.987 0.053 . 303 27 27 THR N N 112.816 0.014 . 304 28 28 PHE H H 9.700 0.003 . 305 28 28 PHE HA H 5.327 0.006 . 306 28 28 PHE HB2 H 2.973 0.021 . 307 28 28 PHE HB3 H 2.783 0.006 . 308 28 28 PHE C C 172.943 0.013 . 309 28 28 PHE CA C 55.358 0.061 . 310 28 28 PHE CB C 43.189 0.037 . 311 28 28 PHE N N 127.876 0.017 . 312 29 29 VAL H H 8.562 0.003 . 313 29 29 VAL HA H 4.314 0.005 . 314 29 29 VAL HB H 1.626 0.003 . 315 29 29 VAL HG1 H 0.693 0.001 . 316 29 29 VAL HG2 H 0.586 0.005 . 317 29 29 VAL C C 175.834 0.002 . 318 29 29 VAL CA C 60.157 0.055 . 319 29 29 VAL CB C 31.868 0.077 . 320 29 29 VAL CG1 C 19.987 0.047 . 321 29 29 VAL CG2 C 20.192 0.008 . 322 29 29 VAL N N 127.283 0.021 . 323 30 30 ASN H H 8.963 0.004 . 324 30 30 ASN HA H 4.149 0.005 . 325 30 30 ASN HB2 H 2.873 0.004 . 326 30 30 ASN HB3 H 2.619 0.010 . 327 30 30 ASN HD21 H 6.647 0.000 . 328 30 30 ASN HD22 H 6.738 0.000 . 329 30 30 ASN C C 176.364 0.002 . 330 30 30 ASN CA C 53.557 0.039 . 331 30 30 ASN CB C 38.572 0.027 . 332 30 30 ASN N N 125.721 0.022 . 333 30 30 ASN ND2 N 108.398 0.002 . 334 31 31 GLY H H 8.350 0.002 . 335 31 31 GLY HA2 H 4.187 0.011 . 336 31 31 GLY HA3 H 3.777 0.007 . 337 31 31 GLY C C 173.933 0.000 . 338 31 31 GLY CA C 44.684 0.078 . 339 31 31 GLY N N 114.386 0.006 . 340 32 32 ASN H H 8.138 0.002 . 341 32 32 ASN HA H 4.511 0.009 . 342 32 32 ASN HB2 H 2.828 0.002 . 343 32 32 ASN HB3 H 2.828 0.002 . 344 32 32 ASN HD21 H 7.543 0.001 . 345 32 32 ASN HD22 H 6.852 0.001 . 346 32 32 ASN C C 174.782 0.001 . 347 32 32 ASN CA C 54.227 0.055 . 348 32 32 ASN CB C 38.534 0.035 . 349 32 32 ASN N N 115.517 0.018 . 350 32 32 ASN ND2 N 111.852 0.009 . 351 33 33 GLN H H 7.692 0.005 . 352 33 33 GLN HA H 4.964 0.003 . 353 33 33 GLN HB2 H 1.994 0.000 . 354 33 33 GLN HB3 H 1.817 0.002 . 355 33 33 GLN HG2 H 2.227 0.006 . 356 33 33 GLN HG3 H 2.227 0.006 . 357 33 33 GLN HE21 H 7.351 0.000 . 358 33 33 GLN HE22 H 6.819 0.002 . 359 33 33 GLN C C 172.670 0.000 . 360 33 33 GLN CA C 52.470 0.101 . 361 33 33 GLN CB C 30.377 0.018 . 362 33 33 GLN CG C 33.185 0.028 . 363 33 33 GLN N N 118.106 0.024 . 364 33 33 GLN NE2 N 112.646 0.019 . 365 34 34 PRO HA H 4.950 0.034 . 366 34 34 PRO HB2 H 2.211 0.005 . 367 34 34 PRO HB3 H 1.713 0.006 . 368 34 34 PRO HG2 H 2.037 0.004 . 369 34 34 PRO HG3 H 1.998 0.005 . 370 34 34 PRO HD2 H 3.776 0.005 . 371 34 34 PRO HD3 H 3.723 0.011 . 372 34 34 PRO C C 176.515 0.000 . 373 34 34 PRO CA C 62.343 0.052 . 374 34 34 PRO CB C 32.590 0.063 . 375 34 34 PRO CG C 27.238 0.000 . 376 34 34 PRO CD C 50.698 0.021 . 377 35 35 ILE H H 8.122 0.002 . 378 35 35 ILE HA H 4.269 0.006 . 379 35 35 ILE HB H 1.586 0.006 . 380 35 35 ILE HG12 H 1.864 0.004 . 381 35 35 ILE HG13 H 0.965 0.005 . 382 35 35 ILE HG2 H 1.212 0.003 . 383 35 35 ILE HD1 H 1.226 0.001 . 384 35 35 ILE C C 175.160 0.003 . 385 35 35 ILE CA C 60.759 0.008 . 386 35 35 ILE CB C 42.765 0.068 . 387 35 35 ILE CG1 C 27.894 0.051 . 388 35 35 ILE CG2 C 19.878 0.006 . 389 35 35 ILE CD1 C 14.696 0.017 . 390 35 35 ILE N N 121.076 0.012 . 391 36 36 VAL H H 8.412 0.002 . 392 36 36 VAL HA H 4.108 0.005 . 393 36 36 VAL HB H 2.021 0.004 . 394 36 36 VAL HG1 H 1.107 0.001 . 395 36 36 VAL HG2 H 1.026 0.001 . 396 36 36 VAL C C 176.059 0.003 . 397 36 36 VAL CA C 64.353 0.045 . 398 36 36 VAL CB C 31.887 0.064 . 399 36 36 VAL CG1 C 22.051 0.009 . 400 36 36 VAL CG2 C 21.502 0.041 . 401 36 36 VAL N N 128.244 0.015 . 402 37 37 THR H H 7.986 0.005 . 403 37 37 THR HA H 5.020 0.006 . 404 37 37 THR HB H 4.284 0.006 . 405 37 37 THR HG2 H 1.376 0.003 . 406 37 37 THR C C 174.919 0.002 . 407 37 37 THR CA C 61.276 0.040 . 408 37 37 THR CB C 70.997 0.019 . 409 37 37 THR CG2 C 22.196 0.031 . 410 37 37 THR N N 118.482 0.016 . 411 38 38 ARG H H 9.326 0.002 . 412 38 38 ARG HA H 5.431 0.006 . 413 38 38 ARG HB2 H 2.072 0.011 . 414 38 38 ARG HB3 H 2.072 0.011 . 415 38 38 ARG HG2 H 2.386 0.006 . 416 38 38 ARG HG3 H 1.813 0.006 . 417 38 38 ARG HD2 H 3.279 0.008 . 418 38 38 ARG HD3 H 3.187 0.004 . 419 38 38 ARG C C 175.636 0.008 . 420 38 38 ARG CA C 52.574 0.068 . 421 38 38 ARG CB C 33.442 0.068 . 422 38 38 ARG CG C 26.373 0.000 . 423 38 38 ARG CD C 43.314 0.052 . 424 38 38 ARG N N 118.253 0.045 . 425 39 39 ILE H H 8.729 0.002 . 426 39 39 ILE HA H 4.464 0.010 . 427 39 39 ILE HB H 1.702 0.003 . 428 39 39 ILE HG12 H 1.427 0.004 . 429 39 39 ILE HG13 H 1.024 0.005 . 430 39 39 ILE HG2 H 0.863 0.006 . 431 39 39 ILE HD1 H 0.787 0.003 . 432 39 39 ILE C C 179.251 0.000 . 433 39 39 ILE CA C 60.196 0.042 . 434 39 39 ILE CB C 38.258 0.017 . 435 39 39 ILE CG1 C 27.170 0.036 . 436 39 39 ILE CG2 C 17.231 0.062 . 437 39 39 ILE CD1 C 12.209 0.013 . 438 39 39 ILE N N 119.759 0.015 . 439 40 40 GLY H H 9.304 0.005 . 440 40 40 GLY HA2 H 4.360 0.007 . 441 40 40 GLY HA3 H 3.590 0.006 . 442 40 40 GLY C C 174.226 0.000 . 443 40 40 GLY CA C 47.717 0.024 . 444 40 40 GLY N N 116.055 0.037 . 445 41 41 SER H H 7.405 0.004 . 446 41 41 SER HA H 4.167 0.001 . 447 41 41 SER HB2 H 3.575 0.002 . 448 41 41 SER HB3 H 3.403 0.000 . 449 41 41 SER C C 170.326 0.000 . 450 41 41 SER CA C 56.302 0.043 . 451 41 41 SER CB C 63.889 0.012 . 452 41 41 SER N N 114.860 0.019 . 453 42 42 PRO HA H 2.620 0.007 . 454 42 42 PRO HB2 H -0.344 0.003 . 455 42 42 PRO HB3 H -0.344 0.003 . 456 42 42 PRO HG2 H 0.991 0.003 . 457 42 42 PRO HG3 H 0.656 0.010 . 458 42 42 PRO HD2 H 1.526 0.006 . 459 42 42 PRO HD3 H 1.478 0.000 . 460 42 42 PRO C C 170.012 0.000 . 461 42 42 PRO CA C 59.666 0.079 . 462 42 42 PRO CB C 25.762 0.093 . 463 42 42 PRO CG C 26.907 0.076 . 464 42 42 PRO CD C 51.299 0.000 . 465 43 43 PHE H H 6.602 0.004 . 466 43 43 PHE HA H 4.491 0.005 . 467 43 43 PHE HB2 H 3.128 0.009 . 468 43 43 PHE HB3 H 2.363 0.006 . 469 43 43 PHE HD1 H 6.998 0.001 . 470 43 43 PHE HE1 H 7.032 0.000 . 471 43 43 PHE C C 177.053 0.009 . 472 43 43 PHE CA C 55.559 0.049 . 473 43 43 PHE CB C 43.433 0.039 . 474 43 43 PHE CD1 C 131.645 0.043 . 475 43 43 PHE CE1 C 130.518 0.000 . 476 43 43 PHE N N 111.756 0.012 . 477 44 44 LEU H H 8.373 0.002 . 478 44 44 LEU HA H 4.309 0.008 . 479 44 44 LEU HB2 H 1.873 0.008 . 480 44 44 LEU HB3 H 1.793 0.005 . 481 44 44 LEU HG H 1.893 0.007 . 482 44 44 LEU HD1 H 1.179 0.002 . 483 44 44 LEU HD2 H 0.874 0.003 . 484 44 44 LEU C C 176.274 0.003 . 485 44 44 LEU CA C 56.229 0.050 . 486 44 44 LEU CB C 40.822 0.067 . 487 44 44 LEU CG C 27.708 0.033 . 488 44 44 LEU CD1 C 25.784 0.027 . 489 44 44 LEU CD2 C 22.371 0.022 . 490 44 44 LEU N N 119.353 0.019 . 491 45 45 ASN H H 7.664 0.004 . 492 45 45 ASN HA H 4.838 0.009 . 493 45 45 ASN HB2 H 3.099 0.013 . 494 45 45 ASN HB3 H 2.700 0.014 . 495 45 45 ASN HD21 H 7.502 0.002 . 496 45 45 ASN HD22 H 6.643 0.002 . 497 45 45 ASN C C 175.668 0.009 . 498 45 45 ASN CA C 51.613 0.081 . 499 45 45 ASN CB C 37.499 0.049 . 500 45 45 ASN N N 112.193 0.031 . 501 45 45 ASN ND2 N 111.081 0.034 . 502 46 46 ALA H H 7.137 0.004 . 503 46 46 ALA HA H 4.555 0.004 . 504 46 46 ALA HB H 1.633 0.005 . 505 46 46 ALA C C 174.329 0.000 . 506 46 46 ALA CA C 51.432 0.020 . 507 46 46 ALA CB C 17.777 0.019 . 508 46 46 ALA N N 123.942 0.017 . 509 47 47 PRO HA H 4.391 0.007 . 510 47 47 PRO HB2 H 2.396 0.004 . 511 47 47 PRO HB3 H 1.749 0.011 . 512 47 47 PRO HG2 H 2.128 0.005 . 513 47 47 PRO HG3 H 2.128 0.005 . 514 47 47 PRO HD2 H 3.890 0.012 . 515 47 47 PRO HD3 H 3.890 0.012 . 516 47 47 PRO C C 176.347 0.000 . 517 47 47 PRO CA C 63.120 0.049 . 518 47 47 PRO CB C 32.189 0.072 . 519 47 47 PRO CG C 28.131 0.001 . 520 47 47 PRO CD C 50.356 0.013 . 521 48 48 VAL H H 8.323 0.003 . 522 48 48 VAL HA H 4.286 0.004 . 523 48 48 VAL HB H 2.136 0.003 . 524 48 48 VAL HG1 H 1.081 0.005 . 525 48 48 VAL HG2 H 1.081 0.005 . 526 48 48 VAL C C 177.885 0.003 . 527 48 48 VAL CA C 63.346 0.058 . 528 48 48 VAL CB C 32.734 0.045 . 529 48 48 VAL CG1 C 21.687 0.022 . 530 48 48 VAL CG2 C 21.687 0.022 . 531 48 48 VAL N N 121.050 0.022 . 532 49 49 GLY H H 8.787 0.002 . 533 49 49 GLY HA2 H 4.326 0.005 . 534 49 49 GLY HA3 H 3.399 0.006 . 535 49 49 GLY C C 173.947 0.000 . 536 49 49 GLY CA C 44.844 0.024 . 537 49 49 GLY N N 114.146 0.016 . 538 50 50 GLY H H 7.247 0.005 . 539 50 50 GLY HA2 H 4.303 0.001 . 540 50 50 GLY HA3 H 3.888 0.007 . 541 50 50 GLY CA C 43.798 0.013 . 542 50 50 GLY N N 107.327 0.019 . 543 51 51 ASN H H 8.785 0.000 . 544 51 51 ASN HA H 5.422 0.005 . 545 51 51 ASN HB2 H 2.587 0.011 . 546 51 51 ASN HB3 H 2.250 0.009 . 547 51 51 ASN HD21 H 7.335 0.003 . 548 51 51 ASN HD22 H 6.733 0.001 . 549 51 51 ASN C C 175.742 0.000 . 550 51 51 ASN CA C 52.312 0.022 . 551 51 51 ASN CB C 39.264 0.034 . 552 51 51 ASN N N 119.667 0.000 . 553 51 51 ASN ND2 N 111.131 0.029 . 554 52 52 LEU H H 10.070 0.005 . 555 52 52 LEU HA H 4.880 0.001 . 556 52 52 LEU HB2 H 2.071 0.011 . 557 52 52 LEU HB3 H 1.388 0.005 . 558 52 52 LEU HG H 1.644 0.008 . 559 52 52 LEU HD1 H 1.136 0.001 . 560 52 52 LEU HD2 H 0.999 0.003 . 561 52 52 LEU C C 174.435 0.000 . 562 52 52 LEU CA C 52.194 0.036 . 563 52 52 LEU CB C 42.983 0.065 . 564 52 52 LEU CG C 27.302 0.081 . 565 52 52 LEU CD1 C 26.864 0.051 . 566 52 52 LEU CD2 C 24.779 0.025 . 567 52 52 LEU N N 129.577 0.019 . 568 53 53 PRO HA H 4.307 0.005 . 569 53 53 PRO HB2 H 2.374 0.003 . 570 53 53 PRO HB3 H 1.851 0.006 . 571 53 53 PRO HG2 H 2.055 0.002 . 572 53 53 PRO HG3 H 1.973 0.005 . 573 53 53 PRO HD2 H 4.317 0.004 . 574 53 53 PRO HD3 H 3.538 0.005 . 575 53 53 PRO C C 177.584 0.000 . 576 53 53 PRO CA C 62.527 0.021 . 577 53 53 PRO CB C 32.761 0.053 . 578 53 53 PRO CG C 27.437 0.000 . 579 53 53 PRO CD C 51.338 0.026 . 580 54 54 ALA H H 8.567 0.002 . 581 54 54 ALA HA H 4.239 0.006 . 582 54 54 ALA HB H 1.149 0.006 . 583 54 54 ALA C C 179.990 0.013 . 584 54 54 ALA CA C 53.233 0.036 . 585 54 54 ALA CB C 18.281 0.025 . 586 54 54 ALA N N 125.224 0.013 . 587 55 55 GLY H H 7.995 0.002 . 588 55 55 GLY HA2 H 3.869 0.008 . 589 55 55 GLY HA3 H 3.869 0.008 . 590 55 55 GLY C C 173.502 0.000 . 591 55 55 GLY CA C 45.915 0.038 . 592 55 55 GLY N N 110.960 0.006 . 593 56 56 ALA H H 7.347 0.003 . 594 56 56 ALA HA H 4.232 0.007 . 595 56 56 ALA HB H 1.438 0.007 . 596 56 56 ALA C C 175.704 0.002 . 597 56 56 ALA CA C 52.826 0.030 . 598 56 56 ALA CB C 20.796 0.040 . 599 56 56 ALA N N 122.229 0.007 . 600 57 57 THR H H 8.170 0.003 . 601 57 57 THR HA H 5.164 0.008 . 602 57 57 THR HB H 3.907 0.002 . 603 57 57 THR HG2 H 1.043 0.008 . 604 57 57 THR C C 174.638 0.007 . 605 57 57 THR CA C 62.116 0.068 . 606 57 57 THR CB C 70.570 0.037 . 607 57 57 THR CG2 C 21.542 0.055 . 608 57 57 THR N N 114.968 0.015 . 609 58 58 ILE H H 9.617 0.002 . 610 58 58 ILE HA H 4.397 0.005 . 611 58 58 ILE HB H 1.682 0.006 . 612 58 58 ILE HG12 H 1.096 0.003 . 613 58 58 ILE HG13 H 0.818 0.002 . 614 58 58 ILE HG2 H 0.416 0.001 . 615 58 58 ILE HD1 H 0.611 0.002 . 616 58 58 ILE C C 173.897 0.001 . 617 58 58 ILE CA C 58.350 0.048 . 618 58 58 ILE CB C 42.232 0.039 . 619 58 58 ILE CG1 C 27.076 0.034 . 620 58 58 ILE CG2 C 18.165 0.028 . 621 58 58 ILE CD1 C 12.365 0.009 . 622 58 58 ILE N N 127.509 0.022 . 623 59 59 VAL H H 8.039 0.002 . 624 59 59 VAL HA H 4.662 0.009 . 625 59 59 VAL HB H 1.944 0.005 . 626 59 59 VAL HG1 H 0.945 0.002 . 627 59 59 VAL HG2 H 0.846 0.007 . 628 59 59 VAL C C 175.522 0.002 . 629 59 59 VAL CA C 62.182 0.054 . 630 59 59 VAL CB C 31.604 0.041 . 631 59 59 VAL CG1 C 20.886 0.010 . 632 59 59 VAL CG2 C 21.095 0.012 . 633 59 59 VAL N N 128.263 0.018 . 634 60 60 TYR H H 8.838 0.003 . 635 60 60 TYR HA H 5.420 0.005 . 636 60 60 TYR HB2 H 3.961 0.008 . 637 60 60 TYR HB3 H 2.618 0.017 . 638 60 60 TYR HD1 H 7.374 0.003 . 639 60 60 TYR HE1 H 7.025 0.001 . 640 60 60 TYR C C 174.284 0.009 . 641 60 60 TYR CA C 55.846 0.025 . 642 60 60 TYR CB C 42.380 0.107 . 643 60 60 TYR CD1 C 135.734 0.077 . 644 60 60 TYR CE1 C 135.197 0.007 . 645 60 60 TYR N N 126.920 0.019 . 646 61 61 ASP H H 8.832 0.003 . 647 61 61 ASP HA H 5.455 0.003 . 648 61 61 ASP HB2 H 3.072 0.010 . 649 61 61 ASP HB3 H 2.439 0.003 . 650 61 61 ASP C C 177.988 0.006 . 651 61 61 ASP CA C 54.242 0.082 . 652 61 61 ASP CB C 43.479 0.021 . 653 61 61 ASP N N 115.085 0.011 . 654 62 62 GLU H H 8.115 0.003 . 655 62 62 GLU HA H 5.109 0.009 . 656 62 62 GLU HB2 H 2.106 0.005 . 657 62 62 GLU HB3 H 1.835 0.006 . 658 62 62 GLU HG2 H 2.291 0.004 . 659 62 62 GLU HG3 H 2.367 0.004 . 660 62 62 GLU C C 173.620 0.000 . 661 62 62 GLU CA C 55.794 0.037 . 662 62 62 GLU CB C 35.471 0.092 . 663 62 62 GLU CG C 37.257 0.077 . 664 62 62 GLU N N 124.281 0.013 . 665 63 63 VAL H H 8.824 0.002 . 666 63 63 VAL HA H 5.739 0.003 . 667 63 63 VAL HB H 1.920 0.005 . 668 63 63 VAL HG1 H 1.008 0.001 . 669 63 63 VAL HG2 H 0.929 0.000 . 670 63 63 VAL C C 175.470 0.005 . 671 63 63 VAL CA C 59.792 0.052 . 672 63 63 VAL CB C 35.621 0.060 . 673 63 63 VAL CG1 C 22.523 0.024 . 674 63 63 VAL CG2 C 22.079 0.050 . 675 63 63 VAL N N 121.730 0.042 . 676 64 64 CYS H H 9.396 0.005 . 677 64 64 CYS HA H 6.337 0.008 . 678 64 64 CYS HB2 H 2.943 0.008 . 679 64 64 CYS HB3 H 2.455 0.002 . 680 64 64 CYS C C 174.248 0.005 . 681 64 64 CYS CA C 56.100 0.128 . 682 64 64 CYS CB C 33.067 0.024 . 683 64 64 CYS N N 118.152 0.027 . 684 65 65 ILE H H 9.804 0.002 . 685 65 65 ILE HA H 5.269 0.005 . 686 65 65 ILE HB H 1.534 0.002 . 687 65 65 ILE HG12 H 1.505 0.004 . 688 65 65 ILE HG13 H 0.966 0.012 . 689 65 65 ILE HG2 H 0.862 0.001 . 690 65 65 ILE HD1 H -0.150 0.001 . 691 65 65 ILE C C 176.206 0.001 . 692 65 65 ILE CA C 61.631 0.059 . 693 65 65 ILE CB C 41.417 0.071 . 694 65 65 ILE CG1 C 28.076 0.047 . 695 65 65 ILE CG2 C 17.269 0.036 . 696 65 65 ILE CD1 C 14.014 0.038 . 697 65 65 ILE N N 121.988 0.022 . 698 66 66 GLN H H 8.930 0.003 . 699 66 66 GLN HA H 4.622 0.000 . 700 66 66 GLN HB2 H 2.338 0.000 . 701 66 66 GLN HB3 H 1.725 0.001 . 702 66 66 GLN HG2 H 1.596 0.000 . 703 66 66 GLN HG3 H 1.076 0.000 . 704 66 66 GLN HE21 H 6.529 0.000 . 705 66 66 GLN HE22 H 7.770 0.000 . 706 66 66 GLN C C 176.041 0.013 . 707 66 66 GLN CA C 55.349 0.091 . 708 66 66 GLN CB C 31.215 0.012 . 709 66 66 GLN CG C 34.728 0.001 . 710 66 66 GLN N N 125.982 0.020 . 711 66 66 GLN NE2 N 116.113 0.001 . 712 67 67 ALA H H 9.922 0.002 . 713 67 67 ALA HA H 4.517 0.007 . 714 67 67 ALA HB H 1.893 0.002 . 715 67 67 ALA C C 178.506 0.007 . 716 67 67 ALA CA C 53.498 0.104 . 717 67 67 ALA CB C 18.316 0.017 . 718 67 67 ALA N N 131.319 0.038 . 719 68 68 GLY H H 9.699 0.005 . 720 68 68 GLY HA2 H 4.072 0.012 . 721 68 68 GLY HA3 H 3.795 0.007 . 722 68 68 GLY C C 174.824 0.000 . 723 68 68 GLY CA C 46.399 0.043 . 724 68 68 GLY N N 107.673 0.036 . 725 69 69 HIS H H 8.340 0.004 . 726 69 69 HIS HA H 4.807 0.007 . 727 69 69 HIS HB2 H 2.526 0.007 . 728 69 69 HIS HB3 H 2.232 0.000 . 729 69 69 HIS HD2 H 6.326 0.002 . 730 69 69 HIS HE1 H 7.791 0.001 . 731 69 69 HIS C C 173.657 0.003 . 732 69 69 HIS CA C 56.185 0.116 . 733 69 69 HIS CB C 31.843 0.021 . 734 69 69 HIS CD2 C 127.754 0.000 . 735 69 69 HIS CE1 C 139.255 0.113 . 736 69 69 HIS N N 118.303 0.012 . 737 70 70 ILE H H 8.086 0.006 . 738 70 70 ILE HA H 5.234 0.006 . 739 70 70 ILE HB H 1.246 0.002 . 740 70 70 ILE HG12 H 1.379 0.005 . 741 70 70 ILE HG13 H 1.024 0.008 . 742 70 70 ILE HG2 H 0.891 0.006 . 743 70 70 ILE HD1 H 0.781 0.002 . 744 70 70 ILE C C 174.597 0.000 . 745 70 70 ILE CA C 60.879 0.030 . 746 70 70 ILE CB C 39.035 0.064 . 747 70 70 ILE CG1 C 30.639 0.071 . 748 70 70 ILE CG2 C 17.473 0.026 . 749 70 70 ILE CD1 C 13.678 0.023 . 750 70 70 ILE N N 119.029 0.020 . 751 71 71 TRP H H 9.823 0.006 . 752 71 71 TRP HA H 5.490 0.006 . 753 71 71 TRP HB2 H 3.191 0.011 . 754 71 71 TRP HB3 H 2.773 0.008 . 755 71 71 TRP HD1 H 7.147 0.004 . 756 71 71 TRP HE1 H 10.326 0.003 . 757 71 71 TRP HE3 H 7.047 0.003 . 758 71 71 TRP HZ2 H 6.730 0.005 . 759 71 71 TRP HZ3 H 6.813 0.002 . 760 71 71 TRP HH2 H 6.586 0.004 . 761 71 71 TRP C C 176.213 0.000 . 762 71 71 TRP CA C 54.309 0.047 . 763 71 71 TRP CB C 31.870 0.039 . 764 71 71 TRP CD1 C 127.395 0.055 . 765 71 71 TRP CE3 C 120.075 0.069 . 766 71 71 TRP CZ2 C 113.722 0.044 . 767 71 71 TRP CZ3 C 121.290 0.087 . 768 71 71 TRP CH2 C 123.386 0.063 . 769 71 71 TRP N N 127.016 0.024 . 770 71 71 TRP NE1 N 133.310 0.027 . 771 72 72 ILE H H 8.885 0.003 . 772 72 72 ILE HA H 5.478 0.006 . 773 72 72 ILE HB H 1.504 0.003 . 774 72 72 ILE HG12 H 1.615 0.002 . 775 72 72 ILE HG13 H 1.117 0.004 . 776 72 72 ILE HG2 H 0.113 0.004 . 777 72 72 ILE HD1 H 0.461 0.001 . 778 72 72 ILE C C 175.282 0.010 . 779 72 72 ILE CA C 59.182 0.052 . 780 72 72 ILE CB C 39.649 0.118 . 781 72 72 ILE CG1 C 25.373 0.011 . 782 72 72 ILE CG2 C 15.876 0.015 . 783 72 72 ILE CD1 C 14.346 0.018 . 784 72 72 ILE N N 113.302 0.017 . 785 73 73 GLY H H 9.041 0.003 . 786 73 73 GLY HA2 H 5.080 0.016 . 787 73 73 GLY HA3 H 3.060 0.004 . 788 73 73 GLY C C 172.030 0.000 . 789 73 73 GLY CA C 45.024 0.019 . 790 73 73 GLY N N 109.696 0.018 . 791 74 74 TYR H H 8.413 0.003 . 792 74 74 TYR HA H 4.900 0.007 . 793 74 74 TYR HB2 H 3.296 0.002 . 794 74 74 TYR HB3 H 3.078 0.009 . 795 74 74 TYR HD1 H 6.616 0.003 . 796 74 74 TYR HE1 H 6.483 0.002 . 797 74 74 TYR C C 172.628 0.003 . 798 74 74 TYR CA C 56.320 0.076 . 799 74 74 TYR CB C 40.033 0.028 . 800 74 74 TYR CD1 C 133.971 0.086 . 801 74 74 TYR CE1 C 117.326 0.046 . 802 74 74 TYR N N 117.780 0.021 . 803 75 75 ASN H H 8.841 0.003 . 804 75 75 ASN HA H 5.279 0.006 . 805 75 75 ASN HB2 H 2.753 0.010 . 806 75 75 ASN HB3 H 2.576 0.007 . 807 75 75 ASN HD21 H 7.501 0.001 . 808 75 75 ASN HD22 H 7.086 0.002 . 809 75 75 ASN C C 175.346 0.003 . 810 75 75 ASN CA C 51.938 0.023 . 811 75 75 ASN CB C 39.338 0.018 . 812 75 75 ASN N N 117.171 0.021 . 813 75 75 ASN ND2 N 114.997 0.026 . 814 76 76 ALA H H 8.856 0.002 . 815 76 76 ALA HA H 4.622 0.001 . 816 76 76 ALA HB H 1.492 0.007 . 817 76 76 ALA C C 179.057 0.000 . 818 76 76 ALA CA C 51.279 0.028 . 819 76 76 ALA CB C 20.467 0.016 . 820 76 76 ALA N N 126.160 0.013 . 821 77 77 TYR H H 8.665 0.000 . 822 77 77 TYR HA H 4.347 0.005 . 823 77 77 TYR HB2 H 3.191 0.001 . 824 77 77 TYR HB3 H 3.123 0.002 . 825 77 77 TYR HD1 H 7.179 0.001 . 826 77 77 TYR HE1 H 6.884 0.002 . 827 77 77 TYR C C 175.981 0.000 . 828 77 77 TYR CA C 60.079 0.047 . 829 77 77 TYR CB C 37.579 0.021 . 830 77 77 TYR CD1 C 133.338 0.090 . 831 77 77 TYR CE1 C 118.376 0.016 . 832 77 77 TYR N N 121.126 0.000 . 833 78 78 ASN H H 7.497 0.002 . 834 78 78 ASN HA H 4.414 0.009 . 835 78 78 ASN HB2 H 3.048 0.003 . 836 78 78 ASN HB3 H 2.517 0.003 . 837 78 78 ASN HD21 H 7.421 0.001 . 838 78 78 ASN HD22 H 6.576 0.004 . 839 78 78 ASN C C 175.985 0.006 . 840 78 78 ASN CA C 52.288 0.059 . 841 78 78 ASN CB C 37.270 0.027 . 842 78 78 ASN N N 115.361 0.016 . 843 78 78 ASN ND2 N 109.272 0.003 . 844 79 79 GLY H H 8.010 0.002 . 845 79 79 GLY HA2 H 4.264 0.003 . 846 79 79 GLY HA3 H 3.602 0.006 . 847 79 79 GLY C C 174.620 0.000 . 848 79 79 GLY CA C 45.071 0.030 . 849 79 79 GLY N N 107.173 0.013 . 850 80 80 ASN H H 7.667 0.002 . 851 80 80 ASN HA H 4.579 0.009 . 852 80 80 ASN HB2 H 2.648 0.007 . 853 80 80 ASN HB3 H 2.437 0.006 . 854 80 80 ASN HD21 H 7.287 0.001 . 855 80 80 ASN HD22 H 7.104 0.003 . 856 80 80 ASN C C 173.770 0.004 . 857 80 80 ASN CA C 52.957 0.038 . 858 80 80 ASN CB C 38.993 0.033 . 859 80 80 ASN N N 118.491 0.008 . 860 80 80 ASN ND2 N 111.548 0.020 . 861 81 81 ARG H H 8.623 0.003 . 862 81 81 ARG HA H 4.557 0.007 . 863 81 81 ARG HB2 H 1.862 0.003 . 864 81 81 ARG HB3 H 1.637 0.020 . 865 81 81 ARG HG2 H 1.740 0.005 . 866 81 81 ARG HG3 H 1.249 0.008 . 867 81 81 ARG HD2 H 3.089 0.006 . 868 81 81 ARG HD3 H 2.963 0.000 . 869 81 81 ARG C C 174.432 0.005 . 870 81 81 ARG CA C 54.706 0.038 . 871 81 81 ARG CB C 30.521 0.054 . 872 81 81 ARG CG C 25.917 0.004 . 873 81 81 ARG CD C 42.218 0.010 . 874 81 81 ARG N N 123.156 0.013 . 875 82 82 VAL H H 8.658 0.003 . 876 82 82 VAL HA H 4.546 0.008 . 877 82 82 VAL HB H 0.775 0.003 . 878 82 82 VAL HG1 H 0.777 0.006 . 879 82 82 VAL HG2 H 0.543 0.006 . 880 82 82 VAL C C 172.305 0.000 . 881 82 82 VAL CA C 60.717 0.057 . 882 82 82 VAL CB C 34.383 0.043 . 883 82 82 VAL CG1 C 22.657 0.012 . 884 82 82 VAL CG2 C 21.888 0.012 . 885 82 82 VAL N N 128.403 0.016 . 886 83 83 TYR H H 8.933 0.004 . 887 83 83 TYR HA H 5.493 0.007 . 888 83 83 TYR HB2 H 2.712 0.002 . 889 83 83 TYR HB3 H 2.128 0.019 . 890 83 83 TYR C C 175.234 0.010 . 891 83 83 TYR CA C 56.495 0.057 . 892 83 83 TYR CB C 42.435 0.054 . 893 83 83 TYR N N 119.071 0.021 . 894 84 84 CYS H H 9.672 0.004 . 895 84 84 CYS HA H 5.444 0.003 . 896 84 84 CYS HB2 H 3.119 0.002 . 897 84 84 CYS HB3 H 2.597 0.002 . 898 84 84 CYS C C 171.933 0.000 . 899 84 84 CYS CA C 54.175 0.012 . 900 84 84 CYS CB C 29.784 0.028 . 901 84 84 CYS N N 124.390 0.039 . 902 85 85 PRO HA H 4.191 0.033 . 903 85 85 PRO C C 175.489 0.000 . 904 85 85 PRO CA C 62.601 0.035 . 905 85 85 PRO CB C 29.365 0.000 . 906 86 86 VAL H H 8.360 0.003 . 907 86 86 VAL HA H 4.407 0.005 . 908 86 86 VAL HB H 1.924 0.004 . 909 86 86 VAL HG1 H 0.483 0.005 . 910 86 86 VAL HG2 H -0.081 0.000 . 911 86 86 VAL C C 173.601 0.008 . 912 86 86 VAL CA C 61.031 0.023 . 913 86 86 VAL CB C 33.475 0.049 . 914 86 86 VAL CG1 C 18.451 0.015 . 915 86 86 VAL CG2 C 21.668 0.021 . 916 86 86 VAL N N 109.309 0.028 . 917 87 87 ARG H H 6.712 0.008 . 918 87 87 ARG HA H 3.124 0.008 . 919 87 87 ARG HB2 H 2.163 0.010 . 920 87 87 ARG HB3 H 1.401 0.011 . 921 87 87 ARG HG2 H 1.507 0.000 . 922 87 87 ARG HG3 H 1.379 0.000 . 923 87 87 ARG HD2 H 2.692 0.004 . 924 87 87 ARG HD3 H 2.692 0.004 . 925 87 87 ARG C C 175.430 0.001 . 926 87 87 ARG CA C 54.373 0.066 . 927 87 87 ARG CB C 32.034 0.057 . 928 87 87 ARG CG C 22.606 0.000 . 929 87 87 ARG CD C 44.735 0.025 . 930 87 87 ARG N N 110.884 0.037 . 931 88 88 THR H H 8.870 0.003 . 932 88 88 THR HA H 4.209 0.008 . 933 88 88 THR HB H 4.110 0.005 . 934 88 88 THR HG2 H 1.271 0.003 . 935 88 88 THR C C 174.233 0.008 . 936 88 88 THR CA C 62.364 0.065 . 937 88 88 THR CB C 70.520 0.011 . 938 88 88 THR CG2 C 22.109 0.011 . 939 88 88 THR N N 111.102 0.017 . 940 89 89 CYS H H 7.953 0.004 . 941 89 89 CYS HA H 4.450 0.006 . 942 89 89 CYS HB2 H 2.334 0.010 . 943 89 89 CYS HB3 H 2.260 0.002 . 944 89 89 CYS C C 172.749 0.002 . 945 89 89 CYS CA C 59.678 0.039 . 946 89 89 CYS CB C 29.431 0.046 . 947 89 89 CYS N N 119.587 0.010 . 948 90 90 GLN H H 7.986 0.003 . 949 90 90 GLN HA H 4.589 0.006 . 950 90 90 GLN HB2 H 2.059 0.003 . 951 90 90 GLN HB3 H 1.912 0.003 . 952 90 90 GLN HG2 H 2.335 0.003 . 953 90 90 GLN HG3 H 2.296 0.005 . 954 90 90 GLN HE21 H 6.838 0.000 . 955 90 90 GLN HE22 H 7.536 0.000 . 956 90 90 GLN C C 175.402 0.002 . 957 90 90 GLN CA C 54.291 0.046 . 958 90 90 GLN CB C 31.022 0.055 . 959 90 90 GLN CG C 33.773 0.012 . 960 90 90 GLN N N 129.741 0.028 . 961 90 90 GLN NE2 N 112.172 0.004 . 962 91 91 GLY H H 8.524 0.004 . 963 91 91 GLY HA2 H 4.051 0.012 . 964 91 91 GLY HA3 H 3.670 0.006 . 965 91 91 GLY C C 171.689 0.000 . 966 91 91 GLY CA C 44.174 0.031 . 967 91 91 GLY N N 112.117 0.013 . 968 92 92 VAL H H 7.649 0.002 . 969 92 92 VAL HA H 4.134 0.001 . 970 92 92 VAL HB H 1.298 0.006 . 971 92 92 VAL HG1 H 0.801 0.004 . 972 92 92 VAL HG2 H 0.594 0.007 . 973 92 92 VAL C C 171.736 0.000 . 974 92 92 VAL CA C 57.775 0.022 . 975 92 92 VAL CB C 32.166 0.021 . 976 92 92 VAL CG1 C 21.626 0.039 . 977 92 92 VAL CG2 C 17.270 0.021 . 978 92 92 VAL N N 108.947 0.027 . 979 94 94 PRO HA H 4.368 0.009 . 980 94 94 PRO HB2 H 2.329 0.010 . 981 94 94 PRO HB3 H 2.000 0.006 . 982 94 94 PRO HG2 H 1.887 0.003 . 983 94 94 PRO HG3 H 1.516 0.008 . 984 94 94 PRO HD2 H 3.248 0.006 . 985 94 94 PRO HD3 H 3.248 0.006 . 986 94 94 PRO C C 175.831 0.000 . 987 94 94 PRO CA C 64.387 0.038 . 988 94 94 PRO CB C 33.467 0.035 . 989 94 94 PRO CG C 24.206 0.075 . 990 94 94 PRO CD C 48.966 0.033 . 991 95 95 ASN H H 8.452 0.002 . 992 95 95 ASN HA H 4.896 0.005 . 993 95 95 ASN HB2 H 2.935 0.008 . 994 95 95 ASN HB3 H 2.446 0.009 . 995 95 95 ASN HD21 H 7.702 0.002 . 996 95 95 ASN HD22 H 6.981 0.002 . 997 95 95 ASN C C 173.180 0.002 . 998 95 95 ASN CA C 52.991 0.021 . 999 95 95 ASN CB C 39.726 0.036 . 1000 95 95 ASN N N 124.398 0.014 . 1001 95 95 ASN ND2 N 114.655 0.034 . 1002 96 96 GLN H H 8.831 0.002 . 1003 96 96 GLN HA H 4.119 0.005 . 1004 96 96 GLN HB2 H 1.173 0.000 . 1005 96 96 GLN HB3 H 0.763 0.018 . 1006 96 96 GLN HG2 H 1.934 0.002 . 1007 96 96 GLN HG3 H 1.839 0.000 . 1008 96 96 GLN HE21 H 6.176 0.000 . 1009 96 96 GLN HE22 H 7.138 0.000 . 1010 96 96 GLN C C 174.773 0.003 . 1011 96 96 GLN CA C 55.291 0.036 . 1012 96 96 GLN CB C 27.175 0.042 . 1013 96 96 GLN CG C 31.522 0.025 . 1014 96 96 GLN N N 123.482 0.009 . 1015 96 96 GLN NE2 N 107.517 0.001 . 1016 97 97 ILE H H 8.926 0.003 . 1017 97 97 ILE HA H 4.450 0.003 . 1018 97 97 ILE HB H 1.776 0.007 . 1019 97 97 ILE HG12 H 1.448 0.007 . 1020 97 97 ILE HG13 H 0.909 0.003 . 1021 97 97 ILE HG2 H 0.741 0.001 . 1022 97 97 ILE HD1 H 0.740 0.003 . 1023 97 97 ILE C C 174.402 0.000 . 1024 97 97 ILE CA C 58.267 0.044 . 1025 97 97 ILE CB C 39.501 0.013 . 1026 97 97 ILE CG1 C 26.245 0.033 . 1027 97 97 ILE CG2 C 17.464 0.033 . 1028 97 97 ILE CD1 C 13.044 0.021 . 1029 97 97 ILE N N 122.554 0.023 . 1030 98 98 PRO HA H 4.458 0.006 . 1031 98 98 PRO HB2 H 2.027 0.007 . 1032 98 98 PRO HB3 H 1.924 0.018 . 1033 98 98 PRO HG2 H 1.883 0.000 . 1034 98 98 PRO HG3 H 1.669 0.001 . 1035 98 98 PRO HD2 H 3.690 0.005 . 1036 98 98 PRO HD3 H 3.581 0.000 . 1037 98 98 PRO C C 177.190 0.000 . 1038 98 98 PRO CA C 62.519 0.011 . 1039 98 98 PRO CB C 32.419 0.058 . 1040 98 98 PRO CG C 27.446 0.000 . 1041 98 98 PRO CD C 51.660 0.175 . 1042 99 99 GLY H H 8.506 0.002 . 1043 99 99 GLY HA2 H 4.247 0.010 . 1044 99 99 GLY HA3 H 3.736 0.004 . 1045 99 99 GLY C C 173.929 0.000 . 1046 99 99 GLY CA C 43.022 0.043 . 1047 99 99 GLY N N 110.804 0.012 . 1048 100 100 VAL H H 8.481 0.004 . 1049 100 100 VAL HA H 3.907 0.005 . 1050 100 100 VAL HB H 2.087 0.003 . 1051 100 100 VAL HG1 H 1.117 0.003 . 1052 100 100 VAL HG2 H 1.117 0.003 . 1053 100 100 VAL C C 176.120 0.000 . 1054 100 100 VAL CA C 63.684 0.061 . 1055 100 100 VAL CB C 31.965 0.046 . 1056 100 100 VAL CG1 C 21.116 0.002 . 1057 100 100 VAL CG2 C 21.116 0.002 . 1058 100 100 VAL N N 121.851 0.012 . 1059 101 101 ALA H H 8.811 0.003 . 1060 101 101 ALA HA H 4.469 0.009 . 1061 101 101 ALA HB H 1.724 0.004 . 1062 101 101 ALA C C 179.438 0.001 . 1063 101 101 ALA CA C 52.658 0.046 . 1064 101 101 ALA CB C 20.490 0.031 . 1065 101 101 ALA N N 127.733 0.009 . 1066 102 102 TRP H H 8.533 0.002 . 1067 102 102 TRP HA H 5.113 0.007 . 1068 102 102 TRP HB2 H 3.727 0.005 . 1069 102 102 TRP HB3 H 3.248 0.009 . 1070 102 102 TRP HD1 H 7.112 0.003 . 1071 102 102 TRP HE1 H 9.963 0.003 . 1072 102 102 TRP HE3 H 7.573 0.002 . 1073 102 102 TRP HZ2 H 7.439 0.003 . 1074 102 102 TRP HZ3 H 6.775 0.003 . 1075 102 102 TRP HH2 H 7.225 0.003 . 1076 102 102 TRP C C 174.745 0.003 . 1077 102 102 TRP CA C 55.591 0.037 . 1078 102 102 TRP CB C 28.084 0.052 . 1079 102 102 TRP CD1 C 125.600 0.147 . 1080 102 102 TRP CE3 C 121.173 0.080 . 1081 102 102 TRP CZ2 C 113.847 0.120 . 1082 102 102 TRP CZ3 C 121.257 0.084 . 1083 102 102 TRP CH2 C 124.128 0.047 . 1084 102 102 TRP N N 121.890 0.013 . 1085 102 102 TRP NE1 N 128.181 0.010 . 1086 103 103 GLY H H 7.263 0.005 . 1087 103 103 GLY HA2 H 3.966 0.027 . 1088 103 103 GLY HA3 H 3.966 0.027 . 1089 103 103 GLY C C 171.688 0.000 . 1090 103 103 GLY CA C 45.709 0.011 . 1091 103 103 GLY N N 103.951 0.024 . 1092 104 104 VAL H H 8.259 0.005 . 1093 104 104 VAL HA H 4.334 0.005 . 1094 104 104 VAL HB H 1.838 0.001 . 1095 104 104 VAL HG1 H 0.860 0.003 . 1096 104 104 VAL HG2 H 0.809 0.004 . 1097 104 104 VAL C C 173.267 0.002 . 1098 104 104 VAL CA C 60.709 0.035 . 1099 104 104 VAL CB C 35.432 0.041 . 1100 104 104 VAL CG1 C 21.127 0.027 . 1101 104 104 VAL CG2 C 20.821 0.042 . 1102 104 104 VAL N N 119.068 0.012 . 1103 105 105 PHE H H 8.438 0.003 . 1104 105 105 PHE HA H 5.538 0.004 . 1105 105 105 PHE HB2 H 3.409 0.005 . 1106 105 105 PHE HB3 H 2.936 0.012 . 1107 105 105 PHE HD1 H 7.672 0.003 . 1108 105 105 PHE HE1 H 7.071 0.002 . 1109 105 105 PHE HZ H 6.838 0.005 . 1110 105 105 PHE C C 175.760 0.002 . 1111 105 105 PHE CA C 57.159 0.032 . 1112 105 105 PHE CB C 40.629 0.017 . 1113 105 105 PHE CD1 C 133.332 0.094 . 1114 105 105 PHE CE1 C 130.498 0.044 . 1115 105 105 PHE CZ C 128.289 0.097 . 1116 105 105 PHE N N 122.568 0.016 . 1117 106 106 LYS H H 9.357 0.004 . 1118 106 106 LYS HA H 4.443 0.004 . 1119 106 106 LYS HB2 H 1.793 0.003 . 1120 106 106 LYS HB3 H 1.664 0.003 . 1121 106 106 LYS HG2 H 1.236 0.001 . 1122 106 106 LYS HG3 H 1.236 0.001 . 1123 106 106 LYS HD2 H 1.575 0.001 . 1124 106 106 LYS HD3 H 1.575 0.001 . 1125 106 106 LYS HE2 H 2.841 0.002 . 1126 106 106 LYS HE3 H 2.841 0.002 . 1127 106 106 LYS C C 180.521 0.000 . 1128 106 106 LYS CA C 57.151 0.010 . 1129 106 106 LYS CB C 34.883 0.052 . 1130 106 106 LYS CG C 24.495 0.027 . 1131 106 106 LYS CD C 29.376 0.080 . 1132 106 106 LYS CE C 41.960 0.021 . 1133 106 106 LYS N N 128.841 0.023 . stop_ save_