data_27524 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence specific 1H, 13C and 15N resonance assignments of the C-terminal domain of human Gamma S-Crystallin ; _BMRB_accession_number 27524 _BMRB_flat_file_name bmr27524.str _Entry_type original _Submission_date 2018-06-22 _Accession_date 2018-06-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'C-terminal domain of human Gamma S-Crystallin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Khandekar Bari' Jishan . . 2 Sharma Shrikant . . 3 Chary 'Kandala V.R.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 529 "13C chemical shifts" 323 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-11 update BMRB 'update entry citation' 2018-06-25 original author 'original release' stop_ _Original_release_date 2018-06-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence specific 1H, 13C and 15N resonance assignments of the C-terminal domain of human Gamma S-crystallin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30232732 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Khandekar Bari' Jishan . . 2 Sharma Shrikant . . 3 Chary 'Kandala V.R.' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 43 _Page_last 47 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C terminal domain of Human Gamma S Crystallin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C terminal domain of Human Gamma S Crystallin' $C_terminal_domain_of_Human_Gamma_S_Crystallin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C_terminal_domain_of_Human_Gamma_S_Crystallin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C_terminal_domain_of_Human_Gamma_S_Crystallin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GGQYKIQIFEKGDFSGQMYE TTEDCPSIMEQFHMREIHSC KVLEGVWIFYELPNYRGRQY LLDKKEYRKPIDWGAASPAV QSFRRIVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLY 3 3 GLN 4 4 TYR 5 5 LYS 6 6 ILE 7 7 GLN 8 8 ILE 9 9 PHE 10 10 GLU 11 11 LYS 12 12 GLY 13 13 ASP 14 14 PHE 15 15 SER 16 16 GLY 17 17 GLN 18 18 MET 19 19 TYR 20 20 GLU 21 21 THR 22 22 THR 23 23 GLU 24 24 ASP 25 25 CYS 26 26 PRO 27 27 SER 28 28 ILE 29 29 MET 30 30 GLU 31 31 GLN 32 32 PHE 33 33 HIS 34 34 MET 35 35 ARG 36 36 GLU 37 37 ILE 38 38 HIS 39 39 SER 40 40 CYS 41 41 LYS 42 42 VAL 43 43 LEU 44 44 GLU 45 45 GLY 46 46 VAL 47 47 TRP 48 48 ILE 49 49 PHE 50 50 TYR 51 51 GLU 52 52 LEU 53 53 PRO 54 54 ASN 55 55 TYR 56 56 ARG 57 57 GLY 58 58 ARG 59 59 GLN 60 60 TYR 61 61 LEU 62 62 LEU 63 63 ASP 64 64 LYS 65 65 LYS 66 66 GLU 67 67 TYR 68 68 ARG 69 69 LYS 70 70 PRO 71 71 ILE 72 72 ASP 73 73 TRP 74 74 GLY 75 75 ALA 76 76 ALA 77 77 SER 78 78 PRO 79 79 ALA 80 80 VAL 81 81 GLN 82 82 SER 83 83 PHE 84 84 ARG 85 85 ARG 86 86 ILE 87 87 VAL 88 88 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C_terminal_domain_of_Human_Gamma_S_Crystallin 'E. coli' 562 Bacteria . Escherichia coli 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 $C_terminal_domain_of_Human_Gamma_S_Crystallin 'recombinant technology' . Escherichia coli . pET-21a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C_terminal_domain_of_Human_Gamma_S_Crystallin 1.5 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C terminal domain of Human Gamma S Crystallin' _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 H H 8.651 0.02 1 2 1 1 GLY HA2 H 4.02 0.02 1 3 1 1 GLY HA3 H 3.864 0.02 1 4 1 1 GLY C C 173.19 0.3 1 5 1 1 GLY CA C 44.644 0.3 1 6 1 1 GLY N N 113.918 0.3 1 7 2 2 GLY H H 8.415 0.02 1 8 2 2 GLY HA2 H 3.801 0.02 1 9 2 2 GLY HA3 H 3.788 0.02 1 10 2 2 GLY C C 173.34 0.3 1 11 2 2 GLY CA C 45.683 0.3 1 12 2 2 GLY N N 109.831 0.3 1 13 3 3 GLN H H 7.896 0.02 1 14 3 3 GLN HA H 4.62 0.02 1 15 3 3 GLN HB2 H 1.733 0.02 1 16 3 3 GLN HB3 H 1.715 0.02 1 17 3 3 GLN HG2 H 2.278 0.02 1 18 3 3 GLN HG3 H 2.255 0.02 1 19 3 3 GLN HE21 H 7.56 0.02 1 20 3 3 GLN HE22 H 6.823 0.02 1 21 3 3 GLN C C 174.072 0.3 1 22 3 3 GLN CA C 55.984 0.3 1 23 3 3 GLN CB C 30.564 0.3 1 24 3 3 GLN CG C 37.407 0.3 1 25 3 3 GLN N N 118.993 0.3 1 26 3 3 GLN NE2 N 112.958 0.3 1 27 4 4 TYR H H 8.704 0.02 1 28 4 4 TYR HA H 4.725 0.02 1 29 4 4 TYR HB2 H 3.251 0.02 1 30 4 4 TYR HB3 H 3.158 0.02 1 31 4 4 TYR HD1 H 6.787 0.02 1 32 4 4 TYR HE1 H 6.891 0.02 1 33 4 4 TYR C C 173.061 0.3 1 34 4 4 TYR CA C 60.142 0.3 1 35 4 4 TYR CB C 41.053 0.3 1 36 4 4 TYR N N 116.046 0.3 1 37 5 5 LYS HA H 4.836 0.02 1 38 5 5 LYS HB2 H 1.971 0.02 1 39 5 5 LYS HB3 H 1.466 0.02 1 40 5 5 LYS HG2 H 1.344 0.02 1 41 5 5 LYS HG3 H 1.326 0.02 1 42 5 5 LYS HD2 H 1.525 0.02 1 43 5 5 LYS HD3 H 1.473 0.02 1 44 5 5 LYS HE2 H 2.927 0.02 1 45 5 5 LYS C C 173.063 0.3 1 46 5 5 LYS CA C 58.826 0.3 1 47 5 5 LYS CB C 35.7 0.3 1 48 5 5 LYS CG C 25.688 0.3 1 49 5 5 LYS CD C 30.345 0.3 1 50 5 5 LYS CE C 41.154 0.3 1 51 6 6 ILE H H 8.797 0.02 1 52 6 6 ILE HA H 3.648 0.02 1 53 6 6 ILE HB H 1.155 0.02 1 54 6 6 ILE HG12 H 1.395 0.02 1 55 6 6 ILE HG13 H 1.207 0.02 1 56 6 6 ILE HG2 H 1.091 0.02 1 57 6 6 ILE HD1 H 0.715 0.02 1 58 6 6 ILE C C 172.673 0.3 1 59 6 6 ILE CA C 59.953 0.3 1 60 6 6 ILE CB C 43.132 0.3 1 61 6 6 ILE CG1 C 27.756 0.3 1 62 6 6 ILE CG2 C 17.235 0.3 1 63 6 6 ILE CD1 C 14.403 0.3 1 64 6 6 ILE N N 128.098 0.3 1 65 7 7 GLN H H 7.745 0.02 1 66 7 7 GLN HA H 4.593 0.02 1 67 7 7 GLN HB2 H 2.438 0.02 1 68 7 7 GLN HB3 H 1.741 0.02 1 69 7 7 GLN HG2 H 2.683 0.02 1 70 7 7 GLN HG3 H 2.536 0.02 1 71 7 7 GLN HE21 H 7.883 0.02 1 72 7 7 GLN HE22 H 6.289 0.02 1 73 7 7 GLN C C 174.352 0.3 1 74 7 7 GLN CA C 54.944 0.3 1 75 7 7 GLN CB C 34.438 0.3 1 76 7 7 GLN CG C 36.734 0.3 1 77 7 7 GLN N N 115.39 0.3 1 78 7 7 GLN NE2 N 109.268 0.3 1 79 8 8 ILE H H 7.056 0.02 1 80 8 8 ILE HA H 4.657 0.02 1 81 8 8 ILE HB H 1.628 0.02 1 82 8 8 ILE HG12 H 1.486 0.02 1 83 8 8 ILE HG13 H 1.278 0.02 1 84 8 8 ILE HG2 H 0.95 0.02 1 85 8 8 ILE HD1 H 0.886 0.02 1 86 8 8 ILE C C 178.354 0.3 1 87 8 8 ILE CA C 61.559 0.3 1 88 8 8 ILE CB C 37.935 0.3 1 89 8 8 ILE CG1 C 25.986 0.3 1 90 8 8 ILE CG2 C 18.658 0.3 1 91 8 8 ILE CD1 C 13.947 0.3 1 92 8 8 ILE N N 113.801 0.3 1 93 9 9 PHE H H 7.986 0.02 1 94 9 9 PHE HA H 5.411 0.02 1 95 9 9 PHE HB2 H 3.342 0.02 1 96 9 9 PHE HB3 H 3.244 0.02 1 97 9 9 PHE HD1 H 6.829 0.02 1 98 9 9 PHE HE1 H 7.216 0.02 1 99 9 9 PHE HZ H 7.165 0.02 1 100 9 9 PHE C C 176.03 0.3 1 101 9 9 PHE CA C 57.496 0.3 1 102 9 9 PHE CB C 41.998 0.3 1 103 9 9 PHE N N 117.223 0.3 1 104 10 10 GLU H H 8.734 0.02 1 105 10 10 GLU HA H 4.273 0.02 1 106 10 10 GLU HB2 H 2.231 0.02 1 107 10 10 GLU HB3 H 2.194 0.02 1 108 10 10 GLU HG2 H 2.378 0.02 1 109 10 10 GLU HG3 H 2.346 0.02 1 110 10 10 GLU C C 175.557 0.3 1 111 10 10 GLU CA C 57.685 0.3 1 112 10 10 GLU CB C 33.682 0.3 1 113 10 10 GLU CG C 35.888 0.3 1 114 10 10 GLU N N 120.594 0.3 1 115 11 11 LYS H H 7.73 0.02 1 116 11 11 LYS HA H 4.422 0.02 1 117 11 11 LYS HB2 H 1.692 0.02 1 118 11 11 LYS HB3 H 1.643 0.02 1 119 11 11 LYS HG2 H 1.361 0.02 1 120 11 11 LYS HG3 H 1.3 0.02 1 121 11 11 LYS HD2 H 1.422 0.02 1 122 11 11 LYS HD3 H 1.394 0.02 1 123 11 11 LYS HE2 H 3.345 0.02 1 124 11 11 LYS HE3 H 3.234 0.02 1 125 11 11 LYS C C 175.901 0.3 1 126 11 11 LYS CA C 54.661 0.3 1 127 11 11 LYS CB C 36.328 0.3 1 128 11 11 LYS CG C 26.284 0.3 1 129 11 11 LYS CD C 31.643 0.3 1 130 11 11 LYS N N 112.364 0.3 1 131 12 12 GLY H H 8.474 0.02 1 132 12 12 GLY HA2 H 4.398 0.02 1 133 12 12 GLY HA3 H 3.72 0.02 1 134 12 12 GLY C C 173.168 0.3 1 135 12 12 GLY CA C 45.305 0.3 1 136 12 12 GLY N N 106.424 0.3 1 137 13 13 ASP H H 9.046 0.02 1 138 13 13 ASP HA H 3.053 0.02 1 139 13 13 ASP HB2 H 2.642 0.02 1 140 13 13 ASP HB3 H 2.478 0.02 1 141 13 13 ASP C C 173.878 0.3 1 142 13 13 ASP CA C 56.551 0.3 1 143 13 13 ASP CB C 39.541 0.3 1 144 13 13 ASP N N 114.826 0.3 1 145 14 14 PHE H H 7.767 0.02 1 146 14 14 PHE HA H 4.065 0.02 1 147 14 14 PHE HB2 H 2.709 0.02 1 148 14 14 PHE HB3 H 2.252 0.02 1 149 14 14 PHE HD1 H 6.598 0.02 1 150 14 14 PHE HE1 H 6.846 0.02 1 151 14 14 PHE HZ H 6.735 0.02 1 152 14 14 PHE C C 174.825 0.3 1 153 14 14 PHE CA C 54.944 0.3 1 154 14 14 PHE CB C 34.06 0.3 1 155 14 14 PHE N N 111.676 0.3 1 156 15 15 SER H H 6.399 0.02 1 157 15 15 SER HA H 4.804 0.02 1 158 15 15 SER HB2 H 3.71 0.02 1 159 15 15 SER HB3 H 3.628 0.02 1 160 15 15 SER C C 172.587 0.3 1 161 15 15 SER CA C 57.779 0.3 1 162 15 15 SER CB C 66.473 0.3 1 163 15 15 SER N N 113.506 0.3 1 164 16 16 GLY H H 8.226 0.02 1 165 16 16 GLY HA2 H 4.387 0.02 1 166 16 16 GLY HA3 H 3.783 0.02 1 167 16 16 GLY C C 172.974 0.3 1 168 16 16 GLY CA C 44.738 0.3 1 169 16 16 GLY N N 105.761 0.3 1 170 17 17 GLN H H 8.608 0.02 1 171 17 17 GLN HB2 H 1.792 0.02 1 172 17 17 GLN HB3 H 1.738 0.02 1 173 17 17 GLN HG2 H 1.988 0.02 1 174 17 17 GLN HG3 H 1.922 0.02 1 175 17 17 GLN HE21 H 6.872 0.02 1 176 17 17 GLN HE22 H 6.804 0.02 1 177 17 17 GLN C C 173.771 0.3 1 178 17 17 GLN CA C 58.63 0.3 1 179 17 17 GLN CB C 31.131 0.3 1 180 17 17 GLN CG C 30.524 0.3 1 181 17 17 GLN N N 120.999 0.3 1 182 17 17 GLN NE2 N 114.116 0.3 1 183 18 18 MET H H 7.593 0.02 1 184 18 18 MET HA H 4.84 0.02 1 185 18 18 MET HB2 H 1.522 0.02 1 186 18 18 MET HB3 H 1.475 0.02 1 187 18 18 MET HG2 H 1.396 0.02 1 188 18 18 MET HG3 H 1.338 0.02 1 189 18 18 MET C C 175.277 0.3 1 190 18 18 MET CA C 53.527 0.3 1 191 18 18 MET CB C 35.856 0.3 1 192 18 18 MET CG C 31.832 0.3 1 193 18 18 MET N N 124.246 0.3 1 194 19 19 TYR H H 8.174 0.02 1 195 19 19 TYR HA H 4.852 0.02 1 196 19 19 TYR HB2 H 2.876 0.02 1 197 19 19 TYR HB3 H 2.563 0.02 1 198 19 19 TYR HD2 H 6.92 0.02 1 199 19 19 TYR HE1 H 7.055 0.02 1 200 19 19 TYR C C 175.277 0.3 1 201 19 19 TYR CA C 58.252 0.3 1 202 19 19 TYR CB C 42.376 0.3 1 203 19 19 TYR N N 122.265 0.3 1 204 20 20 GLU H H 8.368 0.02 1 205 20 20 GLU HA H 5.354 0.02 1 206 20 20 GLU HB2 H 1.934 0.02 1 207 20 20 GLU HB3 H 1.792 0.02 1 208 20 20 GLU HG2 H 2.114 0.02 1 209 20 20 GLU HG3 H 2.085 0.02 1 210 20 20 GLU C C 175.643 0.3 1 211 20 20 GLU CA C 57.118 0.3 1 212 20 20 GLU CB C 30.847 0.3 1 213 20 20 GLU CG C 38.442 0.3 1 214 20 20 GLU N N 124.515 0.3 1 215 21 21 THR H H 8.768 0.02 1 216 21 21 THR HA H 5.154 0.02 1 217 21 21 THR HB H 4.322 0.02 1 218 21 21 THR HG2 H 1.376 0.02 1 219 21 21 THR C C 175.083 0.3 1 220 21 21 THR CA C 60.142 0.3 1 221 21 21 THR CB C 71.292 0.3 1 222 21 21 THR CG2 C 20.646 0.3 1 223 21 21 THR N N 118.068 0.3 1 224 22 22 THR H H 8.007 0.02 1 225 22 22 THR HA H 5.269 0.02 1 226 22 22 THR HB H 4.461 0.02 1 227 22 22 THR HG2 H 1.645 0.02 1 228 22 22 THR C C 173.491 0.3 1 229 22 22 THR CA C 61.559 0.3 1 230 22 22 THR CB C 71.198 0.3 1 231 22 22 THR CG2 C 25.157 0.3 1 232 22 22 THR N N 114.56 0.3 1 233 23 23 GLU H H 8.346 0.02 1 234 23 23 GLU HA H 4.632 0.02 1 235 23 23 GLU HB2 H 1.833 0.02 1 236 23 23 GLU HB3 H 1.819 0.02 1 237 23 23 GLU HG2 H 2.275 0.02 1 238 23 23 GLU HG3 H 2.244 0.02 1 239 23 23 GLU C C 174.718 0.3 1 240 23 23 GLU CA C 55.039 0.3 1 241 23 23 GLU CB C 34.155 0.3 1 242 23 23 GLU CG C 36.824 0.3 1 243 23 23 GLU N N 121.592 0.3 1 244 24 24 ASP H H 8.191 0.02 1 245 24 24 ASP HA H 4.714 0.02 1 246 24 24 ASP HB2 H 2.465 0.02 1 247 24 24 ASP HB3 H 2.281 0.02 1 248 24 24 ASP C C 175.88 0.3 1 249 24 24 ASP CA C 56.456 0.3 1 250 24 24 ASP CB C 41.431 0.3 1 251 24 24 ASP N N 118.821 0.3 1 252 25 25 CYS H H 8.878 0.02 1 253 25 25 CYS HA H 4.665 0.02 1 254 25 25 CYS HB2 H 2.588 0.02 1 255 25 25 CYS HB3 H 2.289 0.02 1 256 25 25 CYS C C 172.35 0.3 1 257 25 25 CYS CA C 57.307 0.3 1 258 25 25 CYS CB C 28.768 0.3 1 259 25 25 CYS N N 121.059 0.3 1 260 26 26 PRO HA H 3.759 0.02 1 261 26 26 PRO HB2 H 1.792 0.02 1 262 26 26 PRO HB3 H 1.742 0.02 1 263 26 26 PRO HG2 H 1.876 0.02 1 264 26 26 PRO HG3 H 1.861 0.02 1 265 26 26 PRO HD2 H 3.834 0.02 1 266 26 26 PRO HD3 H 3.786 0.02 1 267 26 26 PRO C C 175.88 0.3 1 268 26 26 PRO CA C 64.678 0.3 1 269 26 26 PRO CB C 32.17 0.3 1 270 26 26 PRO CG C 26.85 0.3 1 271 26 26 PRO CD C 51.804 0.3 1 272 27 27 SER H H 7.07 0.02 1 273 27 27 SER HA H 4.836 0.02 1 274 27 27 SER HB2 H 3.849 0.02 1 275 27 27 SER HB3 H 3.42 0.02 1 276 27 27 SER C C 174.997 0.3 1 277 27 27 SER CA C 63.26 0.3 1 278 27 27 SER CB C 65.623 0.3 1 279 27 27 SER N N 111.497 0.3 1 280 28 28 ILE H H 8.604 0.02 1 281 28 28 ILE HA H 3.918 0.02 1 282 28 28 ILE HB H 1.733 0.02 1 283 28 28 ILE HG12 H 1.708 0.02 1 284 28 28 ILE HG13 H 1.678 0.02 1 285 28 28 ILE HG2 H 0.973 0.02 1 286 28 28 ILE HD1 H 0.854 0.02 1 287 28 28 ILE C C 178.29 0.3 1 288 28 28 ILE CA C 57.59 0.3 1 289 28 28 ILE CB C 39.069 0.3 1 290 28 28 ILE CG1 C 28.534 0.3 1 291 28 28 ILE CG2 C 18.521 0.3 1 292 28 28 ILE CD1 C 15.621 0.3 1 293 28 28 ILE N N 131.821 0.3 1 294 29 29 MET H H 8.839 0.02 1 295 29 29 MET HA H 4.212 0.02 1 296 29 29 MET HB2 H 2.012 0.02 1 297 29 29 MET HB3 H 1.824 0.02 1 298 29 29 MET HG2 H 2.588 0.02 1 299 29 29 MET HG3 H 2.526 0.02 1 300 29 29 MET C C 178.419 0.3 1 301 29 29 MET CA C 59.197 0.3 1 302 29 29 MET CB C 31.887 0.3 1 303 29 29 MET CG C 33.553 0.3 1 304 29 29 MET N N 123.525 0.3 1 305 30 30 GLU H H 7.548 0.02 1 306 30 30 GLU HA H 3.788 0.02 1 307 30 30 GLU HB2 H 1.767 0.02 1 308 30 30 GLU HB3 H 1.724 0.02 1 309 30 30 GLU HG2 H 1.888 0.02 1 310 30 30 GLU HG3 H 1.859 0.02 1 311 30 30 GLU C C 177.02 0.3 1 312 30 30 GLU CA C 59.575 0.3 1 313 30 30 GLU CB C 30.375 0.3 1 314 30 30 GLU CG C 36.642 0.3 1 315 30 30 GLU N N 117.469 0.3 1 316 31 31 GLN H H 7.178 0.02 1 317 31 31 GLN HA H 3.765 0.02 1 318 31 31 GLN HB2 H 1.376 0.02 1 319 31 31 GLN HB3 H 1.341 0.02 1 320 31 31 GLN HG2 H 1.442 0.02 1 321 31 31 GLN HG3 H 1.325 0.02 1 322 31 31 GLN HE21 H 6.948 0.02 1 323 31 31 GLN HE22 H 6.719 0.02 1 324 31 31 GLN C C 176.009 0.3 1 325 31 31 GLN CA C 58.346 0.3 1 326 31 31 GLN CB C 30.186 0.3 1 327 31 31 GLN CG C 33.615 0.3 1 328 31 31 GLN N N 113.754 0.3 1 329 31 31 GLN NE2 N 111.224 0.3 1 330 32 32 PHE H H 7.777 0.02 1 331 32 32 PHE HA H 4.32 0.02 1 332 32 32 PHE HB2 H 2.742 0.02 1 333 32 32 PHE HB3 H 2.314 0.02 1 334 32 32 PHE HD1 H 6.863 0.02 1 335 32 32 PHE HE1 H 7.165 0.02 1 336 32 32 PHE HZ H 6.932 0.02 1 337 32 32 PHE C C 173.943 0.3 1 338 32 32 PHE CA C 56.834 0.3 1 339 32 32 PHE CB C 41.053 0.3 1 340 32 32 PHE N N 113.603 0.3 1 341 33 33 HIS H H 7.402 0.02 1 342 33 33 HIS HA H 4.688 0.02 1 343 33 33 HIS HB2 H 3.358 0.02 1 344 33 33 HIS HB3 H 3.293 0.02 1 345 33 33 HIS HD2 H 6.861 0.02 1 346 33 33 HIS HE1 H 7.738 0.02 1 347 33 33 HIS C C 174.007 0.3 1 348 33 33 HIS CA C 57.307 0.3 1 349 33 33 HIS CB C 27.162 0.3 1 350 33 33 HIS N N 114.891 0.3 1 351 34 34 MET H H 6.831 0.02 1 352 34 34 MET HA H 4.708 0.02 1 353 34 34 MET HB2 H 2.118 0.02 1 354 34 34 MET HB3 H 1.628 0.02 1 355 34 34 MET HG2 H 2.515 0.02 1 356 34 34 MET HG3 H 2.453 0.02 1 357 34 34 MET C C 174.158 0.3 1 358 34 34 MET CA C 55.322 0.3 1 359 34 34 MET CB C 38.218 0.3 1 360 34 34 MET CG C 32.314 0.3 1 361 34 34 MET N N 115.452 0.3 1 362 35 35 ARG H H 8.782 0.02 1 363 35 35 ARG HA H 4.314 0.02 1 364 35 35 ARG HB2 H 1.861 0.02 1 365 35 35 ARG HB3 H 1.787 0.02 1 366 35 35 ARG HG2 H 1.654 0.02 1 367 35 35 ARG HG3 H 1.612 0.02 1 368 35 35 ARG HE H 7.274 0.02 1 369 35 35 ARG C C 175.083 0.3 1 370 35 35 ARG CA C 57.212 0.3 1 371 35 35 ARG CB C 32.548 0.3 1 372 35 35 ARG CG C 28.534 0.3 1 373 35 35 ARG CD C 43.101 0.3 1 374 35 35 ARG N N 118.266 0.3 1 375 36 36 GLU H H 7.468 0.02 1 376 36 36 GLU HA H 4.712 0.02 1 377 36 36 GLU HB2 H 2.044 0.02 1 378 36 36 GLU HB3 H 1.922 0.02 1 379 36 36 GLU HG2 H 2.522 0.02 1 380 36 36 GLU HG3 H 2.489 0.02 1 381 36 36 GLU C C 174.373 0.3 1 382 36 36 GLU CA C 54.85 0.3 1 383 36 36 GLU CB C 35.005 0.3 1 384 36 36 GLU CG C 36.63 0.3 1 385 36 36 GLU N N 115.468 0.3 1 386 37 37 ILE H H 8.039 0.02 1 387 37 37 ILE HA H 4.655 0.02 1 388 37 37 ILE HB H 1.455 0.02 1 389 37 37 ILE HG12 H 1.787 0.02 1 390 37 37 ILE HG13 H 1.592 0.02 1 391 37 37 ILE HG2 H 0.884 0.02 1 392 37 37 ILE HD1 H 0.748 0.02 1 393 37 37 ILE C C 173.642 0.3 1 394 37 37 ILE CA C 61.654 0.3 1 395 37 37 ILE CB C 40.959 0.3 1 396 37 37 ILE N N 119.154 0.3 1 397 38 38 HIS H H 7.582 0.02 1 398 38 38 HIS HA H 4.681 0.02 1 399 38 38 HIS HB2 H 3.146 0.02 1 400 38 38 HIS HB3 H 2.884 0.02 1 401 38 38 HIS HD2 H 7.194 0.02 1 402 38 38 HIS HE1 H 8.078 0.02 1 403 38 38 HIS C C 174.201 0.3 1 404 38 38 HIS CA C 58.157 0.3 1 405 38 38 HIS CB C 35.478 0.3 1 406 38 38 HIS N N 120.651 0.3 1 407 39 39 SER H H 7.829 0.02 1 408 39 39 SER HA H 4.387 0.02 1 409 39 39 SER HB2 H 3.857 0.02 1 410 39 39 SER HB3 H 3.493 0.02 1 411 39 39 SER C C 174.18 0.3 1 412 39 39 SER CA C 59.858 0.3 1 413 39 39 SER CB C 65.434 0.3 1 414 39 39 SER N N 105.352 0.3 1 415 40 40 CYS H H 9.784 0.02 1 416 40 40 CYS HA H 5.63 0.02 1 417 40 40 CYS HB2 H 3.22 0.02 1 418 40 40 CYS HB3 H 2.968 0.02 1 419 40 40 CYS C C 172.329 0.3 1 420 40 40 CYS CA C 58.252 0.3 1 421 40 40 CYS CB C 30.375 0.3 1 422 40 40 CYS N N 114.802 0.3 1 423 41 41 LYS H H 8.693 0.02 1 424 41 41 LYS HA H 4.522 0.02 1 425 41 41 LYS HB2 H 1.982 0.02 1 426 41 41 LYS HB3 H 1.954 0.02 1 427 41 41 LYS HG2 H 1.664 0.02 1 428 41 41 LYS HG3 H 1.629 0.02 1 429 41 41 LYS HD2 H 1.728 0.02 1 430 41 41 LYS HD3 H 1.643 0.02 1 431 41 41 LYS HE2 H 2.973 0.02 1 432 41 41 LYS HE3 H 2.869 0.02 1 433 41 41 LYS C C 175.148 0.3 1 434 41 41 LYS CA C 58.157 0.3 1 435 41 41 LYS CB C 31.32 0.3 1 436 41 41 LYS CG C 27.194 0.3 1 437 41 41 LYS CD C 31.163 0.3 1 438 41 41 LYS N N 122.787 0.3 1 439 42 42 VAL H H 7.751 0.02 1 440 42 42 VAL HA H 4.485 0.02 1 441 42 42 VAL HB H 2.343 0.02 1 442 42 42 VAL HG1 H 1.082 0.02 1 443 42 42 VAL C C 175.169 0.3 1 444 42 42 VAL CA C 61.276 0.3 1 445 42 42 VAL CB C 33.682 0.3 1 446 42 42 VAL N N 126.231 0.3 1 447 43 43 LEU H H 8.443 0.02 1 448 43 43 LEU HA H 4.395 0.02 1 449 43 43 LEU HB2 H 1.693 0.02 1 450 43 43 LEU HB3 H 1.614 0.02 1 451 43 43 LEU HG H 1.655 0.02 1 452 43 43 LEU HD1 H 0.586 0.02 1 453 43 43 LEU C C 175.083 0.3 1 454 43 43 LEU CA C 54.472 0.3 1 455 43 43 LEU CB C 42.376 0.3 1 456 43 43 LEU CG C 28.728 0.3 1 457 43 43 LEU CD1 C 25.304 0.3 1 458 43 43 LEU CD2 C 24.226 0.3 1 459 43 43 LEU N N 123.071 0.3 1 460 44 44 GLU H H 8.666 0.02 1 461 44 44 GLU HA H 4.518 0.02 1 462 44 44 GLU HB2 H 1.988 0.02 1 463 44 44 GLU HB3 H 1.816 0.02 1 464 44 44 GLU HG2 H 2.546 0.02 1 465 44 44 GLU HG3 H 2.439 0.02 1 466 44 44 GLU C C 175.105 0.3 1 467 44 44 GLU CA C 54.472 0.3 1 468 44 44 GLU CB C 34.344 0.3 1 469 44 44 GLU CG C 36.584 0.3 1 470 44 44 GLU N N 122.862 0.3 1 471 45 45 GLY H H 8.06 0.02 1 472 45 45 GLY HA2 H 4.261 0.02 1 473 45 45 GLY HA3 H 3.837 0.02 1 474 45 45 GLY C C 173.018 0.3 1 475 45 45 GLY CA C 46.734 0.3 1 476 45 45 GLY N N 107.055 0.3 1 477 46 46 VAL H H 8.677 0.02 1 478 46 46 VAL HA H 4.441 0.02 1 479 46 46 VAL HB H 1.528 0.02 1 480 46 46 VAL HG1 H 0.767 0.02 1 481 46 46 VAL HG2 H 0.723 0.02 1 482 46 46 VAL C C 175.105 0.3 1 483 46 46 VAL CA C 59.953 0.3 1 484 46 46 VAL CB C 31.414 0.3 1 485 46 46 VAL CG1 C 22.557 0.3 1 486 46 46 VAL CG2 C 21.367 0.3 1 487 46 46 VAL N N 122.646 0.3 1 488 47 47 TRP H H 8.763 0.02 1 489 47 47 TRP HA H 5.192 0.02 1 490 47 47 TRP HB2 H 2.957 0.02 1 491 47 47 TRP HB3 H 2.208 0.02 1 492 47 47 TRP HD1 H 7.192 0.02 1 493 47 47 TRP HE1 H 8.919 0.02 1 494 47 47 TRP HE3 H 6.86 0.02 1 495 47 47 TRP HZ2 H 6.81 0.02 1 496 47 47 TRP HZ3 H 6.686 0.02 1 497 47 47 TRP HH2 H 6.582 0.02 1 498 47 47 TRP C C 173.878 0.3 1 499 47 47 TRP CA C 58.157 0.3 1 500 47 47 TRP CB C 31.32 0.3 1 501 47 47 TRP N N 125.625 0.3 1 502 47 47 TRP NE1 N 123.489 0.3 1 503 48 48 ILE H H 9.157 0.02 1 504 48 48 ILE HA H 4.506 0.02 1 505 48 48 ILE HB H 1.461 0.02 1 506 48 48 ILE HG12 H 1.567 0.02 1 507 48 48 ILE HG13 H 1.359 0.02 1 508 48 48 ILE HG2 H 0.748 0.02 1 509 48 48 ILE HD1 H 0.629 0.02 1 510 48 48 ILE C C 174.545 0.3 1 511 48 48 ILE CA C 60.236 0.3 1 512 48 48 ILE CB C 40.77 0.3 1 513 48 48 ILE CG1 C 31.45 0.3 1 514 48 48 ILE CG2 C 18.826 0.3 1 515 48 48 ILE CD1 C 15.737 0.3 1 516 48 48 ILE N N 118.611 0.3 1 517 49 49 PHE H H 8.96 0.02 1 518 49 49 PHE HA H 5.389 0.02 1 519 49 49 PHE HB2 H 2.926 0.02 1 520 49 49 PHE HB3 H 2.863 0.02 1 521 49 49 PHE HD1 H 6.966 0.02 1 522 49 49 PHE HE1 H 7.118 0.02 1 523 49 49 PHE HZ H 7.056 0.02 1 524 49 49 PHE C C 174.158 0.3 1 525 49 49 PHE CA C 57.874 0.3 1 526 49 49 PHE CB C 40.864 0.3 1 527 49 49 PHE N N 124.212 0.3 1 528 50 50 TYR H H 8.899 0.02 1 529 50 50 TYR HA H 5.32 0.02 1 530 50 50 TYR HB2 H 3.334 0.02 1 531 50 50 TYR HB3 H 3.122 0.02 1 532 50 50 TYR HD1 H 6.649 0.02 1 533 50 50 TYR HE1 H 7.049 0.02 1 534 50 50 TYR C C 176.719 0.3 1 535 50 50 TYR CA C 57.023 0.3 1 536 50 50 TYR CB C 40.203 0.3 1 537 50 50 TYR N N 116.173 0.3 1 538 51 51 GLU H H 9.166 0.02 1 539 51 51 GLU HA H 4.32 0.02 1 540 51 51 GLU HB2 H 2.249 0.02 1 541 51 51 GLU HB3 H 2.206 0.02 1 542 51 51 GLU HG2 H 2.396 0.02 1 543 51 51 GLU HG3 H 2.341 0.02 1 544 51 51 GLU C C 174.804 0.3 1 545 51 51 GLU CA C 59.764 0.3 1 546 51 51 GLU CB C 33.777 0.3 1 547 51 51 GLU CG C 36.265 0.3 1 548 51 51 GLU N N 122.194 0.3 1 549 52 52 LEU H H 7.908 0.02 1 550 52 52 LEU HA H 4.622 0.02 1 551 52 52 LEU HB2 H 1.467 0.02 1 552 52 52 LEU HB3 H 1.358 0.02 1 553 52 52 LEU HG H 1.58 0.02 1 554 52 52 LEU HD1 H 0.933 0.02 1 555 52 52 LEU HD2 H 0.816 0.02 1 556 52 52 LEU C C 174.223 0.3 1 557 52 52 LEU CA C 52.487 0.3 1 558 52 52 LEU CB C 42.565 0.3 1 559 52 52 LEU N N 113.276 0.3 1 560 53 53 PRO HA H 4.081 0.02 1 561 53 53 PRO HB2 H 2.375 0.02 1 562 53 53 PRO HB3 H 1.916 0.02 1 563 53 53 PRO HG2 H 1.787 0.02 1 564 53 53 PRO HG3 H 1.654 0.02 1 565 53 53 PRO HD2 H 4.032 0.02 1 566 53 53 PRO HD3 H 3.893 0.02 1 567 53 53 PRO C C 175.692 0.3 1 568 53 53 PRO CA C 62.977 0.3 1 569 53 53 PRO CB C 32.737 0.3 1 570 53 53 PRO CG C 27.062 0.3 1 571 53 53 PRO CD C 52.27 0.3 1 572 54 54 ASN H H 9.605 0.02 1 573 54 54 ASN HA H 4.201 0.02 1 574 54 54 ASN HB2 H 2.363 0.02 1 575 54 54 ASN HB3 H 2.222 0.02 1 576 54 54 ASN HD21 H 7.277 0.02 1 577 54 54 ASN HD22 H 6.763 0.02 1 578 54 54 ASN C C 175.342 0.3 1 579 54 54 ASN CA C 54.755 0.3 1 580 54 54 ASN CB C 37.179 0.3 1 581 54 54 ASN N N 112.858 0.3 1 582 54 54 ASN ND2 N 112.471 0.3 1 583 55 55 TYR H H 7.733 0.02 1 584 55 55 TYR HA H 5.204 0.02 1 585 55 55 TYR HB2 H 2.863 0.02 1 586 55 55 TYR HB3 H 2.718 0.02 1 587 55 55 TYR HD1 H 6.779 0.02 1 588 55 55 TYR HE1 H 6.835 0.02 1 589 55 55 TYR C C 175.837 0.3 1 590 55 55 TYR CA C 54.661 0.3 1 591 55 55 TYR CB C 36.517 0.3 1 592 55 55 TYR N N 112.46 0.3 1 593 56 56 ARG H H 6.113 0.02 1 594 56 56 ARG HA H 4.73 0.02 1 595 56 56 ARG HB2 H 1.844 0.02 1 596 56 56 ARG HB3 H 1.829 0.02 1 597 56 56 ARG HG2 H 1.527 0.02 1 598 56 56 ARG HG3 H 1.487 0.02 1 599 56 56 ARG HD2 H 3.139 0.02 1 600 56 56 ARG HD3 H 3.063 0.02 1 601 56 56 ARG HE H 7.047 0.02 1 602 56 56 ARG C C 174.481 0.3 1 603 56 56 ARG CA C 54.566 0.3 1 604 56 56 ARG CB C 34.344 0.3 1 605 56 56 ARG CG C 27.588 0.3 1 606 56 56 ARG CD C 43.734 0.3 1 607 56 56 ARG N N 117.4 0.3 1 608 57 57 GLY H H 8.375 0.02 1 609 57 57 GLY HA2 H 4.179 0.02 1 610 57 57 GLY HA3 H 3.82 0.02 1 611 57 57 GLY C C 173.771 0.3 1 612 57 57 GLY CA C 44.549 0.3 1 613 57 57 GLY N N 105.218 0.3 1 614 58 58 ARG H H 8.743 0.02 1 615 58 58 ARG HA H 4.231 0.02 1 616 58 58 ARG HB2 H 1.555 0.02 1 617 58 58 ARG HB3 H 1.42 0.02 1 618 58 58 ARG HG2 H 1.934 0.02 1 619 58 58 ARG HG3 H 1.628 0.02 1 620 58 58 ARG HE H 7.549 0.02 1 621 58 58 ARG CA C 58.346 0.3 1 622 58 58 ARG CB C 30.091 0.3 1 623 58 58 ARG N N 120.657 0.3 1 624 59 59 GLN HA H 3.636 0.02 1 625 59 59 GLN HB2 H 2.684 0.02 1 626 59 59 GLN HB3 H 2.632 0.02 1 627 59 59 GLN HG2 H 2.778 0.02 1 628 59 59 GLN HG3 H 2.694 0.02 1 629 59 59 GLN HE21 H 7.295 0.02 1 630 59 59 GLN HE22 H 6.708 0.02 1 631 59 59 GLN C C 173.986 0.3 1 632 59 59 GLN CA C 56.834 0.3 1 633 59 59 GLN CB C 30.091 0.3 1 634 59 59 GLN CG C 36.542 0.3 1 635 59 59 GLN NE2 N 113.43 0.3 1 636 60 60 TYR H H 7.563 0.02 1 637 60 60 TYR HA H 4.567 0.02 1 638 60 60 TYR HB2 H 3.024 0.02 1 639 60 60 TYR HB3 H 2.938 0.02 1 640 60 60 TYR HD1 H 6.965 0.02 1 641 60 60 TYR HE1 H 7.076 0.02 1 642 60 60 TYR C C 175.837 0.3 1 643 60 60 TYR CA C 52.298 0.3 1 644 60 60 TYR CB C 39.825 0.3 1 645 60 60 TYR N N 114.287 0.3 1 646 61 61 LEU H H 8.092 0.02 1 647 61 61 LEU HA H 4.784 0.02 1 648 61 61 LEU HB2 H 1.784 0.02 1 649 61 61 LEU HB3 H 1.682 0.02 1 650 61 61 LEU HG H 1.157 0.02 1 651 61 61 LEU HD1 H 0.677 0.02 1 652 61 61 LEU HD2 H 0.561 0.02 1 653 61 61 LEU C C 178.354 0.3 1 654 61 61 LEU CA C 53.621 0.3 1 655 61 61 LEU CB C 41.904 0.3 1 656 61 61 LEU CG C 30.421 0.3 1 657 61 61 LEU CD1 C 30.179 0.3 1 658 61 61 LEU CD2 C 28.899 0.3 1 659 61 61 LEU N N 124.026 0.3 1 660 62 62 LEU H H 9.234 0.02 1 661 62 62 LEU HA H 4.78 0.02 1 662 62 62 LEU HB2 H 1.794 0.02 1 663 62 62 LEU HB3 H 1.672 0.02 1 664 62 62 LEU HG H 1.137 0.02 1 665 62 62 LEU HD1 H 0.667 0.02 1 666 62 62 LEU HD2 H 0.541 0.02 1 667 62 62 LEU C C 174.739 0.3 1 668 62 62 LEU CA C 53.362 0.3 1 669 62 62 LEU CB C 42.3 0.3 1 670 62 62 LEU N N 129.864 0.3 1 671 63 63 ASP H H 8.201 0.02 1 672 63 63 ASP HA H 4.42 0.02 1 673 63 63 ASP HB2 H 3.183 0.02 1 674 63 63 ASP HB3 H 2.657 0.02 1 675 63 63 ASP C C 174.718 0.3 1 676 63 63 ASP CA C 55.039 0.3 1 677 63 63 ASP CB C 41.242 0.3 1 678 63 63 ASP N N 118.746 0.3 1 679 64 64 LYS H H 7.824 0.02 1 680 64 64 LYS HA H 4.681 0.02 1 681 64 64 LYS HB2 H 2.213 0.02 1 682 64 64 LYS HB3 H 2.127 0.02 1 683 64 64 LYS C C 174.89 0.3 1 684 64 64 LYS CA C 56.456 0.3 1 685 64 64 LYS CB C 35.761 0.3 1 686 64 64 LYS N N 111.511 0.3 1 687 65 65 LYS HA H 5.179 0.02 1 688 65 65 LYS HB2 H 1.962 0.02 1 689 65 65 LYS HB3 H 1.944 0.02 1 690 65 65 LYS HG2 H 1.684 0.02 1 691 65 65 LYS HG3 H 1.639 0.02 1 692 65 65 LYS HD2 H 1.738 0.02 1 693 65 65 LYS HD3 H 1.64 0.02 1 694 65 65 LYS HE2 H 2.963 0.02 1 695 65 65 LYS HE3 H 2.879 0.02 1 696 65 65 LYS C C 176.826 0.3 1 697 65 65 LYS CA C 54.414 0.3 1 698 65 65 LYS CB C 34.533 0.3 1 699 66 66 GLU H H 8.264 0.02 1 700 66 66 GLU HA H 3.438 0.02 1 701 66 66 GLU HB2 H 2.156 0.02 1 702 66 66 GLU HB3 H 2.062 0.02 1 703 66 66 GLU HG2 H 2.315 0.02 1 704 66 66 GLU HG3 H 2.21 0.02 1 705 66 66 GLU C C 174.825 0.3 1 706 66 66 GLU CA C 56.834 0.3 1 707 66 66 GLU CB C 30.564 0.3 1 708 66 66 GLU N N 120.992 0.3 1 709 67 67 TYR H H 8.975 0.02 1 710 67 67 TYR HA H 4.706 0.02 1 711 67 67 TYR HB2 H 3.27 0.02 1 712 67 67 TYR HB3 H 3.065 0.02 1 713 67 67 TYR HD1 H 6.865 0.02 1 714 67 67 TYR HE1 H 7.056 0.02 1 715 67 67 TYR C C 174.158 0.3 1 716 67 67 TYR CA C 58.063 0.3 1 717 67 67 TYR CB C 40.675 0.3 1 718 67 67 TYR N N 124.544 0.3 1 719 68 68 ARG H H 8.917 0.02 1 720 68 68 ARG HA H 4.706 0.02 1 721 68 68 ARG HB2 H 1.829 0.02 1 722 68 68 ARG HB3 H 1.645 0.02 1 723 68 68 ARG HG2 H 1.559 0.02 1 724 68 68 ARG HG3 H 1.464 0.02 1 725 68 68 ARG HD2 H 3.175 0.02 1 726 68 68 ARG HD3 H 3.053 0.02 1 727 68 68 ARG HE H 7.515 0.02 1 728 68 68 ARG C C 174.18 0.3 1 729 68 68 ARG CA C 60.047 0.3 1 730 68 68 ARG CB C 31.792 0.3 1 731 68 68 ARG N N 124.616 0.3 1 732 69 69 LYS H H 7.78 0.02 1 733 69 69 LYS HA H 4.68 0.02 1 734 69 69 LYS HB2 H 2.176 0.02 1 735 69 69 LYS HB3 H 1.723 0.02 1 736 69 69 LYS HG2 H 1.433 0.02 1 737 69 69 LYS HG3 H 1.31 0.02 1 738 69 69 LYS HD2 H 1.576 0.02 1 739 69 69 LYS HD3 H 1.509 0.02 1 740 69 69 LYS HE2 H 3.183 0.02 1 741 69 69 LYS HE3 H 2.845 0.02 1 742 69 69 LYS C C 176.009 0.3 1 743 69 69 LYS CA C 55.984 0.3 1 744 69 69 LYS CB C 30.186 0.3 1 745 69 69 LYS N N 113.709 0.3 1 746 70 70 PRO HA H 4.645 0.02 1 747 70 70 PRO HB2 H 1.63 0.02 1 748 70 70 PRO HB3 H 1.346 0.02 1 749 70 70 PRO HG2 H 1.812 0.02 1 750 70 70 PRO HG3 H 1.567 0.02 1 751 70 70 PRO C C 177.537 0.3 1 752 70 70 PRO CA C 64.3 0.3 1 753 70 70 PRO CB C 31.698 0.3 1 754 70 70 PRO CG C 27.227 0.3 1 755 70 70 PRO CD C 47.67 0.3 1 756 71 71 ILE H H 7.057 0.02 1 757 71 71 ILE HA H 4.1 0.02 1 758 71 71 ILE HB H 1.555 0.02 1 759 71 71 ILE HG12 H 1.57 0.02 1 760 71 71 ILE HG13 H 1.51 0.02 1 761 71 71 ILE HG2 H 0.895 0.02 1 762 71 71 ILE HD1 H 0.858 0.02 1 763 71 71 ILE C C 178.354 0.3 1 764 71 71 ILE CA C 61.465 0.3 1 765 71 71 ILE CB C 38.029 0.3 1 766 71 71 ILE CG1 C 29.57 0.3 1 767 71 71 ILE CG2 C 18.83 0.3 1 768 71 71 ILE CD1 C 15.761 0.3 1 769 71 71 ILE N N 113.716 0.3 1 770 72 72 ASP H H 8.092 0.02 1 771 72 72 ASP HA H 4.485 0.02 1 772 72 72 ASP HB2 H 3.163 0.02 1 773 72 72 ASP HB3 H 2.969 0.02 1 774 72 72 ASP C C 178.397 0.3 1 775 72 72 ASP CA C 58.157 0.3 1 776 72 72 ASP CB C 41.715 0.3 1 777 72 72 ASP N N 123.916 0.3 1 778 73 73 TRP H H 7.518 0.02 1 779 73 73 TRP HA H 5.142 0.02 1 780 73 73 TRP HB2 H 3.168 0.02 1 781 73 73 TRP HB3 H 2.404 0.02 1 782 73 73 TRP HD1 H 7.056 0.02 1 783 73 73 TRP HE1 H 9.925 0.02 1 784 73 73 TRP HE3 H 7.016 0.02 1 785 73 73 TRP HZ2 H 6.969 0.02 1 786 73 73 TRP HZ3 H 6.947 0.02 1 787 73 73 TRP HH2 H 6.881 0.02 1 788 73 73 TRP C C 175.578 0.3 1 789 73 73 TRP CA C 57.779 0.3 1 790 73 73 TRP CB C 27.445 0.3 1 791 73 73 TRP N N 116.565 0.3 1 792 74 74 GLY H H 7.743 0.02 1 793 74 74 GLY HA2 H 4.463 0.02 1 794 74 74 GLY HA3 H 3.71 0.02 1 795 74 74 GLY C C 173.771 0.3 1 796 74 74 GLY CA C 45.683 0.3 1 797 74 74 GLY N N 107.981 0.3 1 798 75 75 ALA H H 7.022 0.02 1 799 75 75 ALA HA H 4.42 0.02 1 800 75 75 ALA HB H 1.265 0.02 1 801 75 75 ALA C C 176.009 0.3 1 802 75 75 ALA CA C 51.826 0.3 1 803 75 75 ALA CB C 23.476 0.3 1 804 75 75 ALA N N 123.909 0.3 1 805 76 76 ALA H H 8.481 0.02 1 806 76 76 ALA HA H 4.106 0.02 1 807 76 76 ALA HB H 1.359 0.02 1 808 76 76 ALA C C 175.837 0.3 1 809 76 76 ALA CA C 52.298 0.3 1 810 76 76 ALA CB C 19.791 0.3 1 811 76 76 ALA N N 121.646 0.3 1 812 77 77 SER H H 7.537 0.02 1 813 77 77 SER HA H 4.749 0.02 1 814 77 77 SER HB2 H 3.674 0.02 1 815 77 77 SER HB3 H 3.546 0.02 1 816 77 77 SER C C 175.944 0.3 1 817 77 77 SER CA C 55.984 0.3 1 818 77 77 SER CB C 65.717 0.3 1 819 77 77 SER N N 113.835 0.3 1 820 78 78 PRO HA H 4.508 0.02 1 821 78 78 PRO HB2 H 1.546 0.02 1 822 78 78 PRO HB3 H 1.087 0.02 1 823 78 78 PRO HG2 H 1.581 0.02 1 824 78 78 PRO HG3 H 1.498 0.02 1 825 78 78 PRO HD2 H 3.993 0.02 1 826 78 78 PRO HD3 H 3.847 0.02 1 827 78 78 PRO C C 173.986 0.3 1 828 78 78 PRO CA C 63.355 0.3 1 829 78 78 PRO CB C 30.942 0.3 1 830 78 78 PRO CG C 27.548 0.3 1 831 78 78 PRO CD C 49.428 0.3 1 832 79 79 ALA H H 7.33 0.02 1 833 79 79 ALA HA H 4.377 0.02 1 834 79 79 ALA HB H 1.339 0.02 1 835 79 79 ALA C C 175.729 0.3 1 836 79 79 ALA CA C 54.377 0.3 1 837 79 79 ALA CB C 18.752 0.3 1 838 79 79 ALA N N 122.959 0.3 1 839 80 80 VAL H H 7.195 0.02 1 840 80 80 VAL HA H 4.341 0.02 1 841 80 80 VAL HB H 1.518 0.02 1 842 80 80 VAL HG1 H 0.747 0.02 1 843 80 80 VAL HG2 H 0.713 0.02 1 844 80 80 VAL C C 175.169 0.3 1 845 80 80 VAL CA C 62.977 0.3 1 846 80 80 VAL CB C 36.328 0.3 1 847 80 80 VAL CG1 C 22.657 0.3 1 848 80 80 VAL CG2 C 21.467 0.3 1 849 80 80 VAL N N 126.13 0.3 1 850 81 81 GLN H H 8.417 0.02 1 851 81 81 GLN HA H 4.657 0.02 1 852 81 81 GLN HB2 H 2.314 0.02 1 853 81 81 GLN HB3 H 1.348 0.02 1 854 81 81 GLN HG2 H 2.354 0.02 1 855 81 81 GLN HG3 H 2.265 0.02 1 856 81 81 GLN HE21 H 7.6 0.02 1 857 81 81 GLN HE22 H 6.975 0.02 1 858 81 81 GLN C C 174.954 0.3 1 859 81 81 GLN CA C 56.173 0.3 1 860 81 81 GLN CB C 34.249 0.3 1 861 81 81 GLN CG C 34.247 0.3 1 862 81 81 GLN N N 118.538 0.3 1 863 81 81 GLN NE2 N 114.322 0.3 1 864 82 82 SER H H 8.28 0.02 1 865 82 82 SER HA H 4.436 0.02 1 866 82 82 SER HB2 H 4.12 0.02 1 867 82 82 SER HB3 H 4.065 0.02 1 868 82 82 SER C C 172.415 0.3 1 869 82 82 SER CA C 59.764 0.3 1 870 82 82 SER CB C 66.473 0.3 1 871 82 82 SER N N 111.948 0.3 1 872 83 83 PHE H H 8.832 0.02 1 873 83 83 PHE HA H 6.263 0.02 1 874 83 83 PHE HB2 H 3.636 0.02 1 875 83 83 PHE HB3 H 3.408 0.02 1 876 83 83 PHE HD1 H 6.576 0.02 1 877 83 83 PHE HE1 H 7.104 0.02 1 878 83 83 PHE HZ H 6.659 0.02 1 879 83 83 PHE C C 173.577 0.3 1 880 83 83 PHE CA C 57.496 0.3 1 881 83 83 PHE CB C 43.794 0.3 1 882 83 83 PHE N N 111.653 0.3 1 883 84 84 ARG H H 9.311 0.02 1 884 84 84 ARG HA H 5.142 0.02 1 885 84 84 ARG HB2 H 1.434 0.02 1 886 84 84 ARG HB3 H 1.419 0.02 1 887 84 84 ARG HG2 H 1.396 0.02 1 888 84 84 ARG HG3 H 1.372 0.02 1 889 84 84 ARG HD2 H 3.318 0.02 1 890 84 84 ARG HD3 H 2.975 0.02 1 891 84 84 ARG HE H 6.679 0.02 1 892 84 84 ARG C C 173.319 0.3 1 893 84 84 ARG CA C 55.133 0.3 1 894 84 84 ARG CB C 34.438 0.3 1 895 84 84 ARG CG C 21.965 0.3 1 896 84 84 ARG N N 115.474 0.3 1 897 85 85 ARG H H 8.343 0.02 1 898 85 85 ARG HA H 3.469 0.02 1 899 85 85 ARG HB2 H 1.511 0.02 1 900 85 85 ARG HB3 H 1.382 0.02 1 901 85 85 ARG HG2 H 1.277 0.02 1 902 85 85 ARG HG3 H 1.231 0.02 1 903 85 85 ARG HE H 6.767 0.02 1 904 85 85 ARG C C 174.718 0.3 1 905 85 85 ARG CA C 54.661 0.3 1 906 85 85 ARG CB C 34.06 0.3 1 907 85 85 ARG CG C 24.4 0.3 1 908 85 85 ARG CD C 41.546 0.3 1 909 85 85 ARG N N 121.79 0.3 1 910 86 86 ILE H H 8.052 0.02 1 911 86 86 ILE HA H 4.587 0.02 1 912 86 86 ILE HB H 1.187 0.02 1 913 86 86 ILE HG12 H 1.346 0.02 1 914 86 86 ILE HG13 H 1.283 0.02 1 915 86 86 ILE HG2 H 0.928 0.02 1 916 86 86 ILE HD1 H 0.748 0.02 1 917 86 86 ILE C C 176.826 0.3 1 918 86 86 ILE CA C 61.276 0.3 1 919 86 86 ILE CB C 36.612 0.3 1 920 86 86 ILE CG1 C 27.686 0.3 1 921 86 86 ILE N N 121.957 0.3 1 922 87 87 VAL H H 7.864 0.02 1 923 87 87 VAL HA H 4.194 0.02 1 924 87 87 VAL HB H 2.381 0.02 1 925 87 87 VAL HG1 H 0.661 0.02 1 926 87 87 VAL HG2 H 0.587 0.02 1 927 87 87 VAL C C 179.194 0.3 1 928 87 87 VAL CA C 58.252 0.3 1 929 87 87 VAL CB C 31.32 0.3 1 930 87 87 VAL CG1 C 24.501 0.3 1 931 87 87 VAL CG2 C 22.624 0.3 1 932 87 87 VAL N N 125.585 0.3 1 933 88 88 GLU H H 8.466 0.02 1 934 88 88 GLU HA H 4.168 0.02 1 935 88 88 GLU HB2 H 1.682 0.02 1 936 88 88 GLU HB3 H 1.514 0.02 1 937 88 88 GLU HG2 H 2.101 0.02 1 938 88 88 GLU HG3 H 1.872 0.02 1 939 88 88 GLU CA C 57.401 0.3 1 940 88 88 GLU CB C 32.502 0.3 1 941 88 88 GLU N N 128.142 0.3 1 stop_ save_