data_25828 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RIP2 CARD ; _BMRB_accession_number 25828 _BMRB_flat_file_name bmr25828.str _Entry_type original _Submission_date 2015-09-28 _Accession_date 2015-09-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 LIN ZHI . . 2 Ibanez Carlos F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 648 "13C chemical shifts" 372 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-21 original BMRB . stop_ _Original_release_date 2015-12-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of death domain signaling in the p75 neurotrophin receptor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26646181 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lin Zhi . . 2 Tann Jason Y. . 3 Goh Eddy TH . 4 Kelly Claire . . 5 Lim Kim B. . 6 Gao Jian F. . 7 Ibanez Carlos F. . stop_ _Journal_abbreviation Elife _Journal_volume 4 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11692 _Page_last 11692 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RIP2 CARD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 12116.984 _Mol_thiol_state 'All free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; GIAQQWIQSKREDIVNQMTE ACLNQSLDALLSRDLIMKED YELVSTKPTRTSKVRQLLDT TDIQGEEFAKVIVQKLKDNK QMGLQPYPEILVVSRSPSLN LLQNKS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 ALA 4 4 GLN 5 5 GLN 6 6 TRP 7 7 ILE 8 8 GLN 9 9 SER 10 10 LYS 11 11 ARG 12 12 GLU 13 13 ASP 14 14 ILE 15 15 VAL 16 16 ASN 17 17 GLN 18 18 MET 19 19 THR 20 20 GLU 21 21 ALA 22 22 CYS 23 23 LEU 24 24 ASN 25 25 GLN 26 26 SER 27 27 LEU 28 28 ASP 29 29 ALA 30 30 LEU 31 31 LEU 32 32 SER 33 33 ARG 34 34 ASP 35 35 LEU 36 36 ILE 37 37 MET 38 38 LYS 39 39 GLU 40 40 ASP 41 41 TYR 42 42 GLU 43 43 LEU 44 44 VAL 45 45 SER 46 46 THR 47 47 LYS 48 48 PRO 49 49 THR 50 50 ARG 51 51 THR 52 52 SER 53 53 LYS 54 54 VAL 55 55 ARG 56 56 GLN 57 57 LEU 58 58 LEU 59 59 ASP 60 60 THR 61 61 THR 62 62 ASP 63 63 ILE 64 64 GLN 65 65 GLY 66 66 GLU 67 67 GLU 68 68 PHE 69 69 ALA 70 70 LYS 71 71 VAL 72 72 ILE 73 73 VAL 74 74 GLN 75 75 LYS 76 76 LEU 77 77 LYS 78 78 ASP 79 79 ASN 80 80 LYS 81 81 GLN 82 82 MET 83 83 GLY 84 84 LEU 85 85 GLN 86 86 PRO 87 87 TYR 88 88 PRO 89 89 GLU 90 90 ILE 91 91 LEU 92 92 VAL 93 93 VAL 94 94 SER 95 95 ARG 96 96 SER 97 97 PRO 98 98 SER 99 99 LEU 100 100 ASN 101 101 LEU 102 102 LEU 103 103 GLN 104 104 ASN 105 105 LYS 106 106 SER 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 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . p32a-derived 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 $entity 0.8 mM '[U-99% 13C; U-99% 15N]' DTT 50 mM '[U-98% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_4D_13C,_15N-edited_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C, 15N-edited NOESY' _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 pressure 1 1 atm temperature 301 . 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 external 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' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '4D 13C, 15N-edited NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.462 . 1 2 1 1 GLY HA2 H 3.894 . 2 3 1 1 GLY HA3 H 4.190 . 2 4 1 1 GLY CA C 42.460 . 1 5 1 1 GLY N N 112.100 . 1 6 2 2 ILE H H 7.918 . 1 7 2 2 ILE HA H 3.809 . 1 8 2 2 ILE HB H 1.775 . 1 9 2 2 ILE HG12 H 1.630 . 1 10 2 2 ILE HG13 H 1.260 . 1 11 2 2 ILE HG2 H 0.900 . 1 12 2 2 ILE HD1 H 0.904 . 1 13 2 2 ILE CA C 61.675 . 1 14 2 2 ILE CB C 36.000 . 1 15 2 2 ILE CG1 C 25.800 . 1 16 2 2 ILE CG2 C 15.000 . 1 17 2 2 ILE CD1 C 10.370 . 1 18 2 2 ILE N N 120.964 . 1 19 3 3 ALA H H 11.630 . 1 20 3 3 ALA HA H 4.049 . 1 21 3 3 ALA HB H 1.320 . 1 22 3 3 ALA CA C 53.240 . 1 23 3 3 ALA CB C 15.400 . 1 24 3 3 ALA N N 130.040 . 1 25 4 4 GLN H H 9.827 . 1 26 4 4 GLN HA H 3.737 . 1 27 4 4 GLN HB2 H 2.074 . 2 28 4 4 GLN HB3 H 2.074 . 2 29 4 4 GLN HG2 H 2.227 . 2 30 4 4 GLN HG3 H 2.632 . 2 31 4 4 GLN HE21 H 7.003 . 2 32 4 4 GLN HE22 H 7.470 . 2 33 4 4 GLN CA C 57.403 . 1 34 4 4 GLN CB C 26.800 . 1 35 4 4 GLN CG C 32.200 . 1 36 4 4 GLN N N 120.990 . 1 37 4 4 GLN NE2 N 112.081 . 1 38 5 5 GLN H H 8.519 . 1 39 5 5 GLN HA H 3.990 . 1 40 5 5 GLN HB2 H 2.130 . 2 41 5 5 GLN HB3 H 2.130 . 2 42 5 5 GLN HG2 H 2.323 . 2 43 5 5 GLN HG3 H 2.555 . 2 44 5 5 GLN HE21 H 7.255 . 2 45 5 5 GLN HE22 H 6.737 . 2 46 5 5 GLN CA C 56.438 . 1 47 5 5 GLN CB C 26.000 . 1 48 5 5 GLN CG C 32.000 . 1 49 5 5 GLN N N 118.100 . 1 50 5 5 GLN NE2 N 111.510 . 1 51 6 6 TRP H H 8.240 . 1 52 6 6 TRP HA H 4.077 . 1 53 6 6 TRP HB2 H 3.537 . 2 54 6 6 TRP HB3 H 3.286 . 2 55 6 6 TRP HD1 H 7.240 . 1 56 6 6 TRP HE1 H 10.419 . 1 57 6 6 TRP HE3 H 7.310 . 1 58 6 6 TRP HZ2 H 6.944 . 1 59 6 6 TRP HH2 H 6.770 . 1 60 6 6 TRP CA C 59.920 . 1 61 6 6 TRP CB C 26.200 . 1 62 6 6 TRP CD1 C 124.200 . 1 63 6 6 TRP CE3 C 117.816 . 1 64 6 6 TRP CZ2 C 112.660 . 1 65 6 6 TRP CH2 C 121.900 . 1 66 6 6 TRP N N 123.530 . 1 67 6 6 TRP NE1 N 129.682 . 1 68 7 7 ILE H H 8.621 . 1 69 7 7 ILE HA H 3.287 . 1 70 7 7 ILE HB H 2.088 . 1 71 7 7 ILE HG12 H 2.191 . 1 72 7 7 ILE HG13 H 1.202 . 1 73 7 7 ILE HG2 H 0.899 . 1 74 7 7 ILE HD1 H 1.047 . 1 75 7 7 ILE CA C 62.515 . 1 76 7 7 ILE CB C 34.890 . 1 77 7 7 ILE CG1 C 26.970 . 1 78 7 7 ILE CG2 C 15.088 . 1 79 7 7 ILE CD1 C 11.500 . 1 80 7 7 ILE N N 119.344 . 1 81 8 8 GLN H H 7.933 . 1 82 8 8 GLN HA H 3.880 . 1 83 8 8 GLN HB2 H 2.170 . 2 84 8 8 GLN HB3 H 2.030 . 2 85 8 8 GLN HG2 H 2.501 . 2 86 8 8 GLN HG3 H 2.501 . 2 87 8 8 GLN HE21 H 7.551 . 2 88 8 8 GLN HE22 H 6.777 . 2 89 8 8 GLN CA C 56.300 . 1 90 8 8 GLN CB C 25.000 . 1 91 8 8 GLN CG C 30.900 . 1 92 8 8 GLN N N 115.903 . 1 93 8 8 GLN NE2 N 111.362 . 1 94 9 9 SER H H 7.968 . 1 95 9 9 SER HA H 4.184 . 1 96 9 9 SER HB2 H 3.888 . 2 97 9 9 SER HB3 H 3.888 . 2 98 9 9 SER CA C 58.192 . 1 99 9 9 SER CB C 60.685 . 1 100 9 9 SER N N 114.549 . 1 101 10 10 LYS H H 7.264 . 1 102 10 10 LYS HA H 4.541 . 1 103 10 10 LYS HB2 H 1.395 . 2 104 10 10 LYS HB3 H 0.896 . 2 105 10 10 LYS HG2 H 0.540 . 2 106 10 10 LYS HG3 H 0.430 . 2 107 10 10 LYS HD2 H 0.970 . 2 108 10 10 LYS HD3 H 0.690 . 2 109 10 10 LYS HE2 H 2.420 . 2 110 10 10 LYS HE3 H 2.176 . 2 111 10 10 LYS CA C 51.710 . 1 112 10 10 LYS CB C 28.700 . 1 113 10 10 LYS CG C 19.980 . 1 114 10 10 LYS CD C 25.500 . 1 115 10 10 LYS CE C 39.100 . 1 116 10 10 LYS N N 120.004 . 1 117 11 11 ARG H H 6.859 . 1 118 11 11 ARG HA H 3.556 . 1 119 11 11 ARG HB2 H 1.988 . 2 120 11 11 ARG HB3 H 1.712 . 2 121 11 11 ARG HG2 H 1.440 . 2 122 11 11 ARG HG3 H 1.440 . 2 123 11 11 ARG HD2 H 3.180 . 2 124 11 11 ARG HD3 H 3.180 . 2 125 11 11 ARG HE H 7.520 . 1 126 11 11 ARG CA C 58.833 . 1 127 11 11 ARG CB C 29.200 . 1 128 11 11 ARG CG C 24.980 . 1 129 11 11 ARG CD C 40.800 . 1 130 11 11 ARG N N 122.460 . 1 131 11 11 ARG NE N 84.590 . 1 132 12 12 GLU H H 8.422 . 1 133 12 12 GLU HA H 3.876 . 1 134 12 12 GLU HB2 H 1.846 . 2 135 12 12 GLU HB3 H 1.930 . 2 136 12 12 GLU HG2 H 2.310 . 2 137 12 12 GLU HG3 H 2.250 . 2 138 12 12 GLU CA C 56.171 . 1 139 12 12 GLU CB C 25.900 . 1 140 12 12 GLU CG C 33.291 . 1 141 12 12 GLU N N 115.146 . 1 142 13 13 ASP H H 7.447 . 1 143 13 13 ASP HA H 4.409 . 1 144 13 13 ASP HB2 H 2.434 . 2 145 13 13 ASP HB3 H 2.434 . 2 146 13 13 ASP CA C 54.461 . 1 147 13 13 ASP CB C 37.500 . 1 148 13 13 ASP N N 119.470 . 1 149 14 14 ILE H H 8.255 . 1 150 14 14 ILE HA H 3.358 . 1 151 14 14 ILE HB H 1.851 . 1 152 14 14 ILE HG12 H 1.644 . 1 153 14 14 ILE HG13 H 0.727 . 1 154 14 14 ILE HG2 H 0.888 . 1 155 14 14 ILE HD1 H 0.726 . 1 156 14 14 ILE CA C 63.971 . 1 157 14 14 ILE CB C 34.700 . 1 158 14 14 ILE CG1 C 27.340 . 1 159 14 14 ILE CG2 C 17.260 . 1 160 14 14 ILE CD1 C 13.140 . 1 161 14 14 ILE N N 120.650 . 1 162 15 15 VAL H H 8.057 . 1 163 15 15 VAL HA H 3.416 . 1 164 15 15 VAL HB H 2.137 . 1 165 15 15 VAL HG1 H 0.921 . 2 166 15 15 VAL HG2 H 0.866 . 2 167 15 15 VAL CA C 64.250 . 1 168 15 15 VAL CB C 28.700 . 1 169 15 15 VAL CG1 C 19.400 . 1 170 15 15 VAL CG2 C 20.500 . 1 171 15 15 VAL N N 119.480 . 1 172 16 16 ASN H H 7.703 . 1 173 16 16 ASN HA H 4.511 . 1 174 16 16 ASN HB2 H 2.930 . 2 175 16 16 ASN HB3 H 2.810 . 2 176 16 16 ASN HD21 H 6.911 . 2 177 16 16 ASN HD22 H 7.655 . 2 178 16 16 ASN CA C 53.280 . 1 179 16 16 ASN CB C 36.680 . 1 180 16 16 ASN N N 113.947 . 1 181 16 16 ASN ND2 N 113.578 . 1 182 17 17 GLN H H 8.166 . 1 183 17 17 GLN HA H 4.298 . 1 184 17 17 GLN HB2 H 2.098 . 2 185 17 17 GLN HB3 H 1.703 . 2 186 17 17 GLN HG2 H 2.227 . 2 187 17 17 GLN HG3 H 2.574 . 2 188 17 17 GLN HE21 H 7.351 . 2 189 17 17 GLN HE22 H 6.039 . 2 190 17 17 GLN CA C 54.940 . 1 191 17 17 GLN CB C 28.700 . 1 192 17 17 GLN CG C 31.600 . 1 193 17 17 GLN N N 115.168 . 1 194 17 17 GLN NE2 N 108.730 . 1 195 18 18 MET H H 8.969 . 1 196 18 18 MET HA H 4.097 . 1 197 18 18 MET HB2 H 2.835 . 2 198 18 18 MET HB3 H 2.408 . 2 199 18 18 MET HG2 H 1.910 . 2 200 18 18 MET HG3 H 2.040 . 2 201 18 18 MET HE H 1.859 . 1 202 18 18 MET CA C 55.343 . 1 203 18 18 MET CB C 28.200 . 1 204 18 18 MET CG C 30.500 . 1 205 18 18 MET CE C 13.900 . 1 206 18 18 MET N N 122.494 . 1 207 19 19 THR H H 9.085 . 1 208 19 19 THR HA H 4.207 . 1 209 19 19 THR HB H 4.727 . 1 210 19 19 THR HG2 H 1.426 . 1 211 19 19 THR CA C 59.018 . 1 212 19 19 THR CB C 68.300 . 1 213 19 19 THR CG2 C 19.140 . 1 214 19 19 THR N N 119.810 . 1 215 20 20 GLU H H 9.134 . 1 216 20 20 GLU HA H 3.764 . 1 217 20 20 GLU HB2 H 2.013 . 2 218 20 20 GLU HB3 H 2.013 . 2 219 20 20 GLU HG2 H 2.229 . 2 220 20 20 GLU HG3 H 2.229 . 2 221 20 20 GLU CA C 57.632 . 1 222 20 20 GLU CB C 26.600 . 1 223 20 20 GLU CG C 34.400 . 1 224 20 20 GLU N N 121.400 . 1 225 21 21 ALA H H 8.298 . 1 226 21 21 ALA HA H 4.168 . 1 227 21 21 ALA HB H 1.359 . 1 228 21 21 ALA CA C 52.530 . 1 229 21 21 ALA CB C 15.200 . 1 230 21 21 ALA N N 120.170 . 1 231 22 22 CYS H H 7.996 . 1 232 22 22 CYS HA H 3.712 . 1 233 22 22 CYS HB2 H 2.982 . 2 234 22 22 CYS HB3 H 2.652 . 2 235 22 22 CYS CA C 59.660 . 1 236 22 22 CYS CB C 24.270 . 1 237 22 22 CYS N N 119.368 . 1 238 23 23 LEU H H 8.576 . 1 239 23 23 LEU HA H 3.961 . 1 240 23 23 LEU HB2 H 1.430 . 2 241 23 23 LEU HB3 H 2.065 . 2 242 23 23 LEU HG H 1.522 . 1 243 23 23 LEU HD1 H 0.828 . 2 244 23 23 LEU HD2 H 0.785 . 2 245 23 23 LEU CA C 56.180 . 1 246 23 23 LEU CB C 38.220 . 1 247 23 23 LEU CG C 24.600 . 1 248 23 23 LEU CD1 C 24.000 . 1 249 23 23 LEU CD2 C 21.800 . 1 250 23 23 LEU N N 124.988 . 1 251 24 24 ASN H H 8.548 . 1 252 24 24 ASN HA H 4.333 . 1 253 24 24 ASN HB2 H 2.848 . 2 254 24 24 ASN HB3 H 2.848 . 2 255 24 24 ASN HD21 H 7.335 . 2 256 24 24 ASN HD22 H 6.932 . 2 257 24 24 ASN CA C 54.010 . 1 258 24 24 ASN CB C 35.200 . 1 259 24 24 ASN N N 119.040 . 1 260 24 24 ASN ND2 N 111.661 . 1 261 25 25 GLN H H 8.465 . 1 262 25 25 GLN HA H 4.125 . 1 263 25 25 GLN HB2 H 2.055 . 2 264 25 25 GLN HB3 H 1.950 . 2 265 25 25 GLN HG2 H 2.771 . 2 266 25 25 GLN HG3 H 2.448 . 2 267 25 25 GLN HE21 H 7.376 . 2 268 25 25 GLN HE22 H 6.846 . 2 269 25 25 GLN CA C 56.216 . 1 270 25 25 GLN CB C 26.300 . 1 271 25 25 GLN CG C 31.270 . 1 272 25 25 GLN N N 118.654 . 1 273 25 25 GLN NE2 N 111.149 . 1 274 26 26 SER H H 8.619 . 1 275 26 26 SER HA H 3.896 . 1 276 26 26 SER HB2 H 4.202 . 2 277 26 26 SER HB3 H 3.337 . 2 278 26 26 SER CA C 61.310 . 1 279 26 26 SER CB C 59.973 . 1 280 26 26 SER N N 118.657 . 1 281 27 27 LEU H H 8.336 . 1 282 27 27 LEU HA H 3.835 . 1 283 27 27 LEU HB2 H 1.447 . 2 284 27 27 LEU HB3 H 1.992 . 2 285 27 27 LEU HG H 1.719 . 1 286 27 27 LEU HD1 H 0.650 . 2 287 27 27 LEU HD2 H 0.663 . 2 288 27 27 LEU CA C 55.876 . 1 289 27 27 LEU CB C 38.766 . 1 290 27 27 LEU CG C 23.900 . 1 291 27 27 LEU CD1 C 22.400 . 1 292 27 27 LEU CD2 C 20.400 . 1 293 27 27 LEU N N 121.907 . 1 294 28 28 ASP H H 8.075 . 1 295 28 28 ASP HA H 4.463 . 1 296 28 28 ASP HB2 H 2.679 . 2 297 28 28 ASP HB3 H 2.679 . 2 298 28 28 ASP CA C 54.917 . 1 299 28 28 ASP CB C 37.800 . 1 300 28 28 ASP N N 117.799 . 1 301 29 29 ALA H H 7.981 . 1 302 29 29 ALA HA H 4.128 . 1 303 29 29 ALA HB H 1.385 . 1 304 29 29 ALA CA C 52.174 . 1 305 29 29 ALA CB C 16.100 . 1 306 29 29 ALA N N 123.542 . 1 307 30 30 LEU H H 8.436 . 1 308 30 30 LEU HA H 3.789 . 1 309 30 30 LEU HB2 H 1.892 . 2 310 30 30 LEU HB3 H 0.904 . 2 311 30 30 LEU HG H 1.658 . 1 312 30 30 LEU HD1 H 0.211 . 2 313 30 30 LEU HD2 H 0.230 . 2 314 30 30 LEU CA C 55.500 . 1 315 30 30 LEU CB C 39.500 . 1 316 30 30 LEU CG C 23.800 . 1 317 30 30 LEU CD1 C 23.500 . 1 318 30 30 LEU CD2 C 20.739 . 1 319 30 30 LEU N N 118.843 . 1 320 31 31 LEU H H 8.515 . 1 321 31 31 LEU HA H 4.157 . 1 322 31 31 LEU HB2 H 1.695 . 2 323 31 31 LEU HB3 H 1.840 . 2 324 31 31 LEU HG H 1.471 . 1 325 31 31 LEU HD1 H 0.556 . 2 326 31 31 LEU HD2 H 0.500 . 2 327 31 31 LEU CA C 55.650 . 1 328 31 31 LEU CB C 39.600 . 1 329 31 31 LEU CG C 23.800 . 1 330 31 31 LEU CD1 C 21.400 . 1 331 31 31 LEU CD2 C 21.750 . 1 332 31 31 LEU N N 122.068 . 1 333 32 32 SER H H 8.322 . 1 334 32 32 SER HA H 4.192 . 1 335 32 32 SER HB2 H 3.989 . 2 336 32 32 SER HB3 H 3.989 . 2 337 32 32 SER CA C 58.900 . 1 338 32 32 SER CB C 60.318 . 1 339 32 32 SER N N 116.160 . 1 340 33 33 ARG H H 7.185 . 1 341 33 33 ARG HA H 4.381 . 1 342 33 33 ARG HB2 H 1.445 . 2 343 33 33 ARG HB3 H 2.180 . 2 344 33 33 ARG HG2 H 1.804 . 2 345 33 33 ARG HG3 H 1.647 . 2 346 33 33 ARG HD2 H 3.059 . 2 347 33 33 ARG HD3 H 3.059 . 2 348 33 33 ARG HE H 7.269 . 1 349 33 33 ARG CA C 52.723 . 1 350 33 33 ARG CB C 28.300 . 1 351 33 33 ARG CG C 24.800 . 1 352 33 33 ARG CD C 40.600 . 1 353 33 33 ARG N N 118.340 . 1 354 33 33 ARG NE N 84.296 . 1 355 34 34 ASP H H 8.141 . 1 356 34 34 ASP HA H 4.446 . 1 357 34 34 ASP HB2 H 3.132 . 2 358 34 34 ASP HB3 H 2.638 . 2 359 34 34 ASP CA C 52.790 . 1 360 34 34 ASP CB C 36.200 . 1 361 34 34 ASP N N 117.363 . 1 362 35 35 LEU H H 8.301 . 1 363 35 35 LEU HA H 4.448 . 1 364 35 35 LEU HB2 H 1.620 . 2 365 35 35 LEU HB3 H 1.530 . 2 366 35 35 LEU HG H 1.584 . 1 367 35 35 LEU HD1 H 0.767 . 2 368 35 35 LEU HD2 H 0.905 . 2 369 35 35 LEU CA C 52.600 . 1 370 35 35 LEU CB C 42.100 . 1 371 35 35 LEU CG C 24.100 . 1 372 35 35 LEU CD1 C 24.200 . 1 373 35 35 LEU CD2 C 20.400 . 1 374 35 35 LEU N N 114.606 . 1 375 36 36 ILE H H 7.074 . 1 376 36 36 ILE HA H 4.999 . 1 377 36 36 ILE HB H 1.694 . 1 378 36 36 ILE HG12 H 1.655 . 1 379 36 36 ILE HG13 H 2.030 . 1 380 36 36 ILE HG2 H 0.844 . 1 381 36 36 ILE HD1 H 0.874 . 1 382 36 36 ILE CA C 55.200 . 1 383 36 36 ILE CB C 39.800 . 1 384 36 36 ILE CG1 C 26.455 . 1 385 36 36 ILE CG2 C 13.800 . 1 386 36 36 ILE CD1 C 10.800 . 1 387 36 36 ILE N N 114.340 . 1 388 37 37 MET H H 9.480 . 1 389 37 37 MET HA H 4.554 . 1 390 37 37 MET HB2 H 2.309 . 2 391 37 37 MET HB3 H 2.085 . 2 392 37 37 MET HG2 H 2.710 . 2 393 37 37 MET HG3 H 2.580 . 2 394 37 37 MET HE H 2.020 . 1 395 37 37 MET CA C 52.032 . 1 396 37 37 MET CB C 31.300 . 1 397 37 37 MET CG C 30.000 . 1 398 37 37 MET CE C 15.000 . 1 399 37 37 MET N N 126.036 . 1 400 38 38 LYS H H 9.067 . 1 401 38 38 LYS HA H 3.865 . 1 402 38 38 LYS HB2 H 1.867 . 2 403 38 38 LYS HB3 H 1.867 . 2 404 38 38 LYS HG2 H 1.419 . 2 405 38 38 LYS HG3 H 1.419 . 2 406 38 38 LYS HD2 H 1.634 . 2 407 38 38 LYS HE2 H 4.200 . 2 408 38 38 LYS CA C 57.690 . 1 409 38 38 LYS CB C 29.444 . 1 410 38 38 LYS CG C 22.000 . 1 411 38 38 LYS CD C 26.400 . 1 412 38 38 LYS CE C 39.400 . 1 413 38 38 LYS N N 125.180 . 1 414 39 39 GLU H H 9.492 . 1 415 39 39 GLU HA H 4.089 . 1 416 39 39 GLU HB2 H 1.952 . 2 417 39 39 GLU HB3 H 1.952 . 2 418 39 39 GLU HG2 H 2.318 . 2 419 39 39 GLU HG3 H 2.318 . 2 420 39 39 GLU CA C 57.470 . 1 421 39 39 GLU CB C 26.200 . 1 422 39 39 GLU CG C 33.901 . 1 423 39 39 GLU N N 116.922 . 1 424 40 40 ASP H H 6.992 . 1 425 40 40 ASP HA H 4.738 . 1 426 40 40 ASP HB2 H 2.601 . 2 427 40 40 ASP HB3 H 2.787 . 2 428 40 40 ASP CA C 54.530 . 1 429 40 40 ASP CB C 38.300 . 1 430 40 40 ASP N N 118.959 . 1 431 41 41 TYR H H 8.407 . 1 432 41 41 TYR HA H 3.904 . 1 433 41 41 TYR HB2 H 3.521 . 2 434 41 41 TYR HB3 H 2.752 . 2 435 41 41 TYR HD2 H 6.890 . 3 436 41 41 TYR HE2 H 6.770 . 3 437 41 41 TYR CA C 59.190 . 1 438 41 41 TYR CB C 35.800 . 1 439 41 41 TYR CD2 C 130.100 . 3 440 41 41 TYR CE2 C 116.100 . 3 441 41 41 TYR N N 122.900 . 1 442 42 42 GLU H H 8.701 . 1 443 42 42 GLU HA H 4.009 . 1 444 42 42 GLU HB2 H 2.104 . 2 445 42 42 GLU HB3 H 2.104 . 2 446 42 42 GLU HG2 H 2.519 . 2 447 42 42 GLU HG3 H 2.386 . 2 448 42 42 GLU CA C 56.514 . 1 449 42 42 GLU CB C 26.218 . 1 450 42 42 GLU CG C 33.200 . 1 451 42 42 GLU N N 120.324 . 1 452 43 43 LEU H H 7.728 . 1 453 43 43 LEU HA H 4.005 . 1 454 43 43 LEU HB2 H 1.927 . 2 455 43 43 LEU HB3 H 1.625 . 2 456 43 43 LEU HG H 1.599 . 1 457 43 43 LEU HD1 H 0.880 . 2 458 43 43 LEU HD2 H 0.860 . 2 459 43 43 LEU CA C 55.312 . 1 460 43 43 LEU CB C 39.650 . 1 461 43 43 LEU CG C 24.600 . 1 462 43 43 LEU CD1 C 21.600 . 1 463 43 43 LEU CD2 C 21.800 . 1 464 43 43 LEU N N 121.288 . 1 465 44 44 VAL H H 7.728 . 1 466 44 44 VAL HA H 3.386 . 1 467 44 44 VAL HB H 2.041 . 1 468 44 44 VAL HG1 H 0.947 . 2 469 44 44 VAL HG2 H 0.948 . 2 470 44 44 VAL CA C 64.061 . 1 471 44 44 VAL CB C 29.283 . 1 472 44 44 VAL CG1 C 19.000 . 1 473 44 44 VAL CG2 C 20.200 . 1 474 44 44 VAL N N 116.373 . 1 475 45 45 SER H H 7.988 . 1 476 45 45 SER HA H 3.828 . 1 477 45 45 SER HB2 H 3.808 . 2 478 45 45 SER HB3 H 3.554 . 2 479 45 45 SER CA C 59.060 . 1 480 45 45 SER CB C 60.756 . 1 481 45 45 SER N N 110.623 . 1 482 46 46 THR H H 7.545 . 1 483 46 46 THR HA H 4.304 . 1 484 46 46 THR HB H 4.421 . 1 485 46 46 THR HG2 H 1.289 . 1 486 46 46 THR CA C 59.241 . 1 487 46 46 THR CB C 67.300 . 1 488 46 46 THR CG2 C 18.740 . 1 489 46 46 THR N N 107.485 . 1 490 47 47 LYS H H 7.265 . 1 491 47 47 LYS HA H 4.459 . 1 492 47 47 LYS HB2 H 2.029 . 2 493 47 47 LYS HB3 H 1.880 . 2 494 47 47 LYS HG2 H 2.085 . 2 495 47 47 LYS HG3 H 1.400 . 2 496 47 47 LYS HD2 H 1.794 . 2 497 47 47 LYS HD3 H 1.586 . 2 498 47 47 LYS HE2 H 2.820 . 2 499 47 47 LYS HE3 H 2.820 . 2 500 47 47 LYS CA C 50.750 . 1 501 47 47 LYS CB C 27.230 . 1 502 47 47 LYS CG C 21.100 . 1 503 47 47 LYS CD C 25.200 . 1 504 47 47 LYS CE C 39.900 . 1 505 47 47 LYS N N 123.730 . 1 506 48 48 PRO HA H 4.418 . 1 507 48 48 PRO HB2 H 2.087 . 2 508 48 48 PRO HB3 H 2.319 . 2 509 48 48 PRO HG2 H 2.029 . 2 510 48 48 PRO HG3 H 2.140 . 2 511 48 48 PRO HD2 H 3.768 . 2 512 48 48 PRO HD3 H 3.768 . 2 513 48 48 PRO CA C 62.560 . 1 514 48 48 PRO CB C 30.200 . 1 515 48 48 PRO CG C 24.800 . 1 516 48 48 PRO CD C 47.600 . 1 517 49 49 THR H H 6.983 . 1 518 49 49 THR HA H 4.823 . 1 519 49 49 THR HB H 4.577 . 1 520 49 49 THR HG2 H 1.200 . 1 521 49 49 THR CA C 55.500 . 1 522 49 49 THR CB C 70.400 . 1 523 49 49 THR CG2 C 19.100 . 1 524 49 49 THR N N 106.170 . 1 525 50 50 ARG H H 9.018 . 1 526 50 50 ARG HA H 3.781 . 1 527 50 50 ARG HB2 H 1.889 . 2 528 50 50 ARG HB3 H 1.990 . 2 529 50 50 ARG HG2 H 1.696 . 2 530 50 50 ARG HG3 H 1.285 . 2 531 50 50 ARG HD2 H 3.060 . 2 532 50 50 ARG HE H 7.409 . 1 533 50 50 ARG CA C 58.230 . 1 534 50 50 ARG CB C 27.200 . 1 535 50 50 ARG CG C 22.900 . 1 536 50 50 ARG CD C 39.800 . 1 537 50 50 ARG N N 123.800 . 1 538 50 50 ARG NE N 81.520 . 1 539 51 51 THR H H 8.145 . 1 540 51 51 THR HA H 3.821 . 1 541 51 51 THR HB H 3.971 . 1 542 51 51 THR HG2 H 1.284 . 1 543 51 51 THR CA C 63.278 . 1 544 51 51 THR CB C 65.820 . 1 545 51 51 THR CG2 C 19.800 . 1 546 51 51 THR N N 108.160 . 1 547 52 52 SER H H 7.543 . 1 548 52 52 SER HA H 4.189 . 1 549 52 52 SER HB2 H 3.890 . 2 550 52 52 SER HB3 H 3.890 . 2 551 52 52 SER CA C 58.989 . 1 552 52 52 SER CB C 60.450 . 1 553 52 52 SER N N 115.791 . 1 554 53 53 LYS H H 8.357 . 1 555 53 53 LYS HA H 4.034 . 1 556 53 53 LYS HB2 H 2.049 . 2 557 53 53 LYS HB3 H 1.614 . 2 558 53 53 LYS HG2 H 1.553 . 2 559 53 53 LYS HG3 H 1.913 . 2 560 53 53 LYS HD2 H 1.516 . 2 561 53 53 LYS HD3 H 1.317 . 2 562 53 53 LYS HE2 H 2.820 . 2 563 53 53 LYS HE3 H 2.820 . 2 564 53 53 LYS CA C 58.178 . 1 565 53 53 LYS CB C 32.280 . 1 566 53 53 LYS CG C 22.848 . 1 567 53 53 LYS CD C 28.200 . 1 568 53 53 LYS CE C 39.900 . 1 569 53 53 LYS N N 124.912 . 1 570 54 54 VAL H H 8.484 . 1 571 54 54 VAL HA H 3.395 . 1 572 54 54 VAL HB H 2.163 . 1 573 54 54 VAL HG1 H 1.190 . 2 574 54 54 VAL HG2 H 0.993 . 2 575 54 54 VAL CA C 64.391 . 1 576 54 54 VAL CB C 29.200 . 1 577 54 54 VAL CG1 C 20.678 . 1 578 54 54 VAL CG2 C 21.470 . 1 579 54 54 VAL N N 118.360 . 1 580 55 55 ARG H H 8.536 . 1 581 55 55 ARG HA H 3.590 . 1 582 55 55 ARG HB2 H 1.837 . 2 583 55 55 ARG HB3 H 1.837 . 2 584 55 55 ARG HG2 H 1.623 . 2 585 55 55 ARG HG3 H 1.623 . 2 586 55 55 ARG HD2 H 3.072 . 2 587 55 55 ARG HD3 H 3.300 . 2 588 55 55 ARG HE H 7.347 . 1 589 55 55 ARG CA C 58.171 . 1 590 55 55 ARG CB C 27.000 . 1 591 55 55 ARG CG C 25.500 . 1 592 55 55 ARG CD C 40.200 . 1 593 55 55 ARG N N 118.620 . 1 594 55 55 ARG NE N 82.950 . 1 595 56 56 GLN H H 7.747 . 1 596 56 56 GLN HA H 4.000 . 1 597 56 56 GLN HB2 H 2.326 . 2 598 56 56 GLN HB3 H 2.180 . 2 599 56 56 GLN HG2 H 2.183 . 2 600 56 56 GLN HG3 H 2.070 . 2 601 56 56 GLN HE21 H 7.617 . 2 602 56 56 GLN HE22 H 7.252 . 2 603 56 56 GLN CA C 55.366 . 1 604 56 56 GLN CB C 25.180 . 1 605 56 56 GLN CG C 31.000 . 1 606 56 56 GLN N N 117.242 . 1 607 56 56 GLN NE2 N 116.880 . 1 608 57 57 LEU H H 8.505 . 1 609 57 57 LEU HA H 4.012 . 1 610 57 57 LEU HB2 H 1.426 . 2 611 57 57 LEU HB3 H 2.316 . 2 612 57 57 LEU HG H 1.570 . 1 613 57 57 LEU HD1 H 0.790 . 2 614 57 57 LEU HD2 H 0.900 . 2 615 57 57 LEU CA C 55.600 . 1 616 57 57 LEU CB C 38.600 . 1 617 57 57 LEU CG C 24.300 . 1 618 57 57 LEU CD1 C 23.200 . 1 619 57 57 LEU CD2 C 20.400 . 1 620 57 57 LEU N N 122.660 . 1 621 58 58 LEU H H 8.618 . 1 622 58 58 LEU HA H 4.066 . 1 623 58 58 LEU HB2 H 1.362 . 2 624 58 58 LEU HB3 H 1.872 . 2 625 58 58 LEU HG H 2.030 . 1 626 58 58 LEU HD1 H 0.795 . 2 627 58 58 LEU HD2 H 0.794 . 2 628 58 58 LEU CA C 55.131 . 1 629 58 58 LEU CB C 36.900 . 1 630 58 58 LEU CG C 23.600 . 1 631 58 58 LEU CD1 C 24.400 . 1 632 58 58 LEU CD2 C 18.400 . 1 633 58 58 LEU N N 119.982 . 1 634 59 59 ASP H H 8.604 . 1 635 59 59 ASP HA H 4.412 . 1 636 59 59 ASP HB2 H 2.698 . 2 637 59 59 ASP HB3 H 2.698 . 2 638 59 59 ASP CA C 54.498 . 1 639 59 59 ASP CB C 37.126 . 1 640 59 59 ASP N N 123.260 . 1 641 60 60 THR H H 8.014 . 1 642 60 60 THR HA H 3.882 . 1 643 60 60 THR HB H 4.290 . 1 644 60 60 THR HG2 H 1.088 . 1 645 60 60 THR CA C 63.400 . 1 646 60 60 THR CB C 66.060 . 1 647 60 60 THR CG2 C 19.780 . 1 648 60 60 THR N N 117.307 . 1 649 61 61 THR H H 7.956 . 1 650 61 61 THR HA H 3.328 . 1 651 61 61 THR HB H 4.420 . 1 652 61 61 THR HG2 H 1.303 . 1 653 61 61 THR CA C 63.940 . 1 654 61 61 THR CB C 65.600 . 1 655 61 61 THR CG2 C 19.250 . 1 656 61 61 THR N N 119.500 . 1 657 62 62 ASP H H 7.577 . 1 658 62 62 ASP HA H 4.336 . 1 659 62 62 ASP HB2 H 2.759 . 2 660 62 62 ASP HB3 H 2.632 . 2 661 62 62 ASP CA C 54.325 . 1 662 62 62 ASP CB C 38.011 . 1 663 62 62 ASP N N 119.750 . 1 664 63 63 ILE H H 7.023 . 1 665 63 63 ILE HA H 4.015 . 1 666 63 63 ILE HB H 1.875 . 1 667 63 63 ILE HG12 H 1.434 . 1 668 63 63 ILE HG13 H 1.110 . 1 669 63 63 ILE HG2 H 0.781 . 1 670 63 63 ILE HD1 H 0.740 . 1 671 63 63 ILE CA C 59.300 . 1 672 63 63 ILE CB C 36.075 . 1 673 63 63 ILE CG1 C 25.000 . 1 674 63 63 ILE CG2 C 15.170 . 1 675 63 63 ILE CD1 C 10.400 . 1 676 63 63 ILE N N 115.130 . 1 677 64 64 GLN H H 7.708 . 1 678 64 64 GLN HA H 4.162 . 1 679 64 64 GLN HB2 H 2.022 . 2 680 64 64 GLN HB3 H 0.983 . 2 681 64 64 GLN HG2 H 2.130 . 2 682 64 64 GLN HG3 H 1.790 . 2 683 64 64 GLN HE21 H 7.351 . 2 684 64 64 GLN HE22 H 6.910 . 2 685 64 64 GLN CA C 53.299 . 1 686 64 64 GLN CB C 27.000 . 1 687 64 64 GLN CG C 30.600 . 1 688 64 64 GLN N N 117.979 . 1 689 64 64 GLN NE2 N 113.093 . 1 690 65 65 GLY H H 8.165 . 1 691 65 65 GLY HA2 H 4.350 . 2 692 65 65 GLY HA3 H 3.960 . 2 693 65 65 GLY CA C 42.752 . 1 694 65 65 GLY N N 106.950 . 1 695 66 66 GLU H H 8.368 . 1 696 66 66 GLU HA H 4.584 . 1 697 66 66 GLU HB2 H 2.177 . 2 698 66 66 GLU HB3 H 1.827 . 2 699 66 66 GLU HG2 H 2.493 . 2 700 66 66 GLU HG3 H 2.122 . 2 701 66 66 GLU CA C 55.940 . 1 702 66 66 GLU CB C 27.300 . 1 703 66 66 GLU CG C 31.380 . 1 704 66 66 GLU N N 121.310 . 1 705 67 67 GLU H H 8.664 . 1 706 67 67 GLU HA H 3.960 . 1 707 67 67 GLU HB2 H 2.085 . 2 708 67 67 GLU HB3 H 2.085 . 2 709 67 67 GLU HG2 H 2.390 . 2 710 67 67 GLU HG3 H 2.390 . 2 711 67 67 GLU CA C 57.000 . 1 712 67 67 GLU CB C 26.000 . 1 713 67 67 GLU CG C 33.500 . 1 714 67 67 GLU N N 118.263 . 1 715 68 68 PHE H H 7.674 . 1 716 68 68 PHE HA H 3.929 . 1 717 68 68 PHE HB2 H 2.919 . 2 718 68 68 PHE HB3 H 3.565 . 2 719 68 68 PHE HD2 H 7.190 . 3 720 68 68 PHE HE2 H 7.180 . 3 721 68 68 PHE HZ H 7.020 . 1 722 68 68 PHE CA C 57.200 . 1 723 68 68 PHE CB C 37.957 . 1 724 68 68 PHE CD2 C 130.470 . 3 725 68 68 PHE CE2 C 128.700 . 3 726 68 68 PHE CZ C 127.100 . 1 727 68 68 PHE N N 120.630 . 1 728 69 69 ALA H H 7.972 . 1 729 69 69 ALA HA H 3.923 . 1 730 69 69 ALA HB H 1.394 . 1 731 69 69 ALA CA C 52.616 . 1 732 69 69 ALA CB C 16.200 . 1 733 69 69 ALA N N 118.987 . 1 734 70 70 LYS H H 8.780 . 1 735 70 70 LYS HA H 3.502 . 1 736 70 70 LYS HB2 H 1.896 . 2 737 70 70 LYS HB3 H 1.756 . 2 738 70 70 LYS HG2 H 1.825 . 2 739 70 70 LYS HG3 H 1.249 . 2 740 70 70 LYS HD2 H 1.750 . 2 741 70 70 LYS HD3 H 1.690 . 2 742 70 70 LYS HE2 H 2.937 . 2 743 70 70 LYS HE3 H 2.937 . 2 744 70 70 LYS CA C 58.134 . 1 745 70 70 LYS CB C 30.300 . 1 746 70 70 LYS CG C 24.270 . 1 747 70 70 LYS CD C 27.300 . 1 748 70 70 LYS CE C 39.400 . 1 749 70 70 LYS N N 116.851 . 1 750 71 71 VAL H H 7.189 . 1 751 71 71 VAL HA H 3.498 . 1 752 71 71 VAL HB H 2.073 . 1 753 71 71 VAL HG1 H 0.698 . 2 754 71 71 VAL HG2 H 0.912 . 2 755 71 71 VAL CA C 63.748 . 1 756 71 71 VAL CB C 29.000 . 1 757 71 71 VAL CG1 C 19.520 . 1 758 71 71 VAL CG2 C 20.550 . 1 759 71 71 VAL N N 118.430 . 1 760 72 72 ILE H H 6.938 . 1 761 72 72 ILE HA H 3.496 . 1 762 72 72 ILE HB H 2.013 . 1 763 72 72 ILE HG12 H 1.630 . 1 764 72 72 ILE HG13 H 0.887 . 1 765 72 72 ILE HG2 H 0.796 . 1 766 72 72 ILE HD1 H 0.787 . 1 767 72 72 ILE CA C 62.221 . 1 768 72 72 ILE CB C 35.200 . 1 769 72 72 ILE CG1 C 26.600 . 1 770 72 72 ILE CG2 C 14.090 . 1 771 72 72 ILE CD1 C 11.900 . 1 772 72 72 ILE N N 118.600 . 1 773 73 73 VAL H H 8.194 . 1 774 73 73 VAL HA H 3.420 . 1 775 73 73 VAL HB H 1.843 . 1 776 73 73 VAL HG1 H 1.090 . 2 777 73 73 VAL HG2 H 0.395 . 2 778 73 73 VAL CA C 65.000 . 1 779 73 73 VAL CB C 28.790 . 1 780 73 73 VAL CG1 C 21.580 . 1 781 73 73 VAL CG2 C 18.900 . 1 782 73 73 VAL N N 117.817 . 1 783 74 74 GLN H H 7.972 . 1 784 74 74 GLN HA H 3.632 . 1 785 74 74 GLN HB2 H 2.077 . 2 786 74 74 GLN HB3 H 2.077 . 2 787 74 74 GLN HG2 H 2.280 . 2 788 74 74 GLN HG3 H 2.280 . 2 789 74 74 GLN HE21 H 7.788 . 2 790 74 74 GLN HE22 H 6.678 . 2 791 74 74 GLN CA C 55.932 . 1 792 74 74 GLN CB C 25.700 . 1 793 74 74 GLN CG C 30.909 . 1 794 74 74 GLN N N 117.151 . 1 795 74 74 GLN NE2 N 114.977 . 1 796 75 75 LYS H H 8.182 . 1 797 75 75 LYS HA H 4.051 . 1 798 75 75 LYS HB2 H 2.099 . 2 799 75 75 LYS HB3 H 1.592 . 2 800 75 75 LYS HG2 H 1.684 . 2 801 75 75 LYS HG3 H 1.213 . 2 802 75 75 LYS HD2 H 1.493 . 2 803 75 75 LYS HD3 H 1.650 . 2 804 75 75 LYS HE2 H 2.710 . 2 805 75 75 LYS HE3 H 2.690 . 2 806 75 75 LYS CA C 54.643 . 1 807 75 75 LYS CB C 27.400 . 1 808 75 75 LYS CG C 21.000 . 1 809 75 75 LYS CD C 24.400 . 1 810 75 75 LYS CE C 39.299 . 1 811 75 75 LYS N N 117.073 . 1 812 76 76 LEU H H 8.424 . 1 813 76 76 LEU HA H 4.134 . 1 814 76 76 LEU HB2 H 2.343 . 2 815 76 76 LEU HB3 H 2.075 . 2 816 76 76 LEU HG H 1.831 . 1 817 76 76 LEU HD1 H 1.103 . 2 818 76 76 LEU HD2 H 1.048 . 2 819 76 76 LEU CA C 56.565 . 1 820 76 76 LEU CB C 39.300 . 1 821 76 76 LEU CG C 24.000 . 1 822 76 76 LEU CD1 C 24.500 . 1 823 76 76 LEU CD2 C 21.300 . 1 824 76 76 LEU N N 124.643 . 1 825 77 77 LYS H H 7.679 . 1 826 77 77 LYS HA H 3.224 . 1 827 77 77 LYS HB2 H 1.508 . 2 828 77 77 LYS HB3 H 1.086 . 2 829 77 77 LYS HG2 H 0.650 . 2 830 77 77 LYS HG3 H 0.650 . 2 831 77 77 LYS HD2 H 1.156 . 2 832 77 77 LYS HD3 H 1.156 . 2 833 77 77 LYS HE2 H 2.345 . 2 834 77 77 LYS HE3 H 2.074 . 2 835 77 77 LYS CA C 57.324 . 1 836 77 77 LYS CB C 29.300 . 1 837 77 77 LYS CG C 22.066 . 1 838 77 77 LYS CD C 26.900 . 1 839 77 77 LYS CE C 39.300 . 1 840 77 77 LYS N N 120.290 . 1 841 78 78 ASP H H 9.051 . 1 842 78 78 ASP HA H 4.268 . 1 843 78 78 ASP HB2 H 2.688 . 2 844 78 78 ASP HB3 H 2.688 . 2 845 78 78 ASP CA C 54.300 . 1 846 78 78 ASP CB C 37.850 . 1 847 78 78 ASP N N 122.467 . 1 848 79 79 ASN H H 7.687 . 1 849 79 79 ASN HA H 4.548 . 1 850 79 79 ASN HB2 H 2.820 . 2 851 79 79 ASN HB3 H 2.870 . 2 852 79 79 ASN HD21 H 7.823 . 2 853 79 79 ASN HD22 H 7.465 . 2 854 79 79 ASN CA C 51.844 . 1 855 79 79 ASN CB C 36.500 . 1 856 79 79 ASN N N 116.669 . 1 857 79 79 ASN ND2 N 113.235 . 1 858 80 80 LYS H H 8.227 . 1 859 80 80 LYS HA H 3.816 . 1 860 80 80 LYS HB2 H 1.940 . 2 861 80 80 LYS HB3 H 1.696 . 2 862 80 80 LYS HG2 H 1.341 . 2 863 80 80 LYS HG3 H 1.341 . 2 864 80 80 LYS HD2 H 1.970 . 2 865 80 80 LYS HD3 H 1.970 . 2 866 80 80 LYS HE2 H 2.990 . 2 867 80 80 LYS HE3 H 3.000 . 2 868 80 80 LYS CA C 54.310 . 1 869 80 80 LYS CB C 26.500 . 1 870 80 80 LYS CG C 22.370 . 1 871 80 80 LYS CD C 26.200 . 1 872 80 80 LYS CE C 39.600 . 1 873 80 80 LYS N N 116.647 . 1 874 81 81 GLN H H 7.468 . 1 875 81 81 GLN HA H 4.571 . 1 876 81 81 GLN HB2 H 2.200 . 2 877 81 81 GLN HB3 H 2.110 . 2 878 81 81 GLN HG2 H 2.219 . 2 879 81 81 GLN HG3 H 2.539 . 2 880 81 81 GLN HE21 H 7.382 . 2 881 81 81 GLN HE22 H 6.886 . 2 882 81 81 GLN CA C 53.759 . 1 883 81 81 GLN CB C 22.400 . 1 884 81 81 GLN CG C 32.300 . 1 885 81 81 GLN N N 118.000 . 1 886 81 81 GLN NE2 N 105.780 . 1 887 82 82 MET H H 8.463 . 1 888 82 82 MET HA H 4.458 . 1 889 82 82 MET HB2 H 2.180 . 2 890 82 82 MET HB3 H 2.150 . 2 891 82 82 MET HG2 H 2.819 . 2 892 82 82 MET HG3 H 2.540 . 2 893 82 82 MET HE H 2.088 . 1 894 82 82 MET CA C 54.240 . 1 895 82 82 MET CB C 28.327 . 1 896 82 82 MET CG C 29.600 . 1 897 82 82 MET CE C 14.203 . 1 898 82 82 MET N N 124.337 . 1 899 83 83 GLY H H 8.769 . 1 900 83 83 GLY HA2 H 4.084 . 2 901 83 83 GLY HA3 H 4.084 . 2 902 83 83 GLY CA C 43.860 . 1 903 83 83 GLY N N 109.140 . 1 904 84 84 LEU H H 6.854 . 1 905 84 84 LEU HA H 4.378 . 1 906 84 84 LEU HB2 H 1.745 . 2 907 84 84 LEU HB3 H 1.745 . 2 908 84 84 LEU HG H 1.036 . 1 909 84 84 LEU HD1 H 1.543 . 2 910 84 84 LEU HD2 H 0.490 . 2 911 84 84 LEU CA C 50.888 . 1 912 84 84 LEU CB C 39.460 . 1 913 84 84 LEU CG C 26.300 . 1 914 84 84 LEU CD1 C 24.000 . 1 915 84 84 LEU CD2 C 21.600 . 1 916 84 84 LEU N N 117.998 . 1 917 85 85 GLN H H 7.053 . 1 918 85 85 GLN HA H 3.812 . 1 919 85 85 GLN HB2 H 2.229 . 2 920 85 85 GLN HB3 H 2.118 . 2 921 85 85 GLN HG2 H 2.540 . 2 922 85 85 GLN HG3 H 2.540 . 2 923 85 85 GLN HE21 H 6.973 . 2 924 85 85 GLN HE22 H 7.491 . 2 925 85 85 GLN CA C 52.690 . 1 926 85 85 GLN CB C 25.307 . 1 927 85 85 GLN CG C 31.473 . 1 928 85 85 GLN N N 116.860 . 1 929 85 85 GLN NE2 N 111.429 . 1 930 86 86 PRO HA H 4.695 . 1 931 86 86 PRO HB2 H 2.105 . 2 932 86 86 PRO HB3 H 2.429 . 2 933 86 86 PRO HG2 H 1.979 . 2 934 86 86 PRO HG3 H 2.000 . 2 935 86 86 PRO CA C 59.056 . 1 936 86 86 PRO CB C 31.900 . 1 937 86 86 PRO CG C 21.900 . 1 938 86 86 PRO CD C 48.237 . 1 939 87 87 TYR H H 8.741 . 1 940 87 87 TYR HA H 4.000 . 1 941 87 87 TYR HB2 H 2.522 . 2 942 87 87 TYR HB3 H 2.522 . 2 943 87 87 TYR HD1 H 6.640 . 3 944 87 87 TYR HE1 H 6.632 . 3 945 87 87 TYR CA C 55.057 . 1 946 87 87 TYR CB C 35.253 . 1 947 87 87 TYR CD1 C 129.636 . 3 948 87 87 TYR CE1 C 115.500 . 3 949 87 87 TYR N N 122.803 . 1 950 88 88 PRO HA H 4.429 . 1 951 88 88 PRO HB2 H 1.993 . 2 952 88 88 PRO HB3 H 1.536 . 2 953 88 88 PRO HG2 H 1.307 . 2 954 88 88 PRO HG3 H 1.460 . 2 955 88 88 PRO HD2 H 1.432 . 2 956 88 88 PRO HD3 H 2.641 . 2 957 88 88 PRO CA C 59.760 . 1 958 88 88 PRO CB C 28.680 . 1 959 88 88 PRO CG C 24.100 . 1 960 88 88 PRO CD C 45.200 . 1 961 89 89 GLU H H 8.537 . 1 962 89 89 GLU HA H 4.165 . 1 963 89 89 GLU HB2 H 1.912 . 2 964 89 89 GLU HB3 H 1.912 . 2 965 89 89 GLU HG2 H 2.188 . 2 966 89 89 GLU HG3 H 2.188 . 2 967 89 89 GLU CA C 53.698 . 1 968 89 89 GLU CB C 26.800 . 1 969 89 89 GLU CG C 33.100 . 1 970 89 89 GLU N N 122.867 . 1 971 90 90 ILE H H 7.876 . 1 972 90 90 ILE HA H 4.155 . 1 973 90 90 ILE HB H 1.795 . 1 974 90 90 ILE HG12 H 1.027 . 1 975 90 90 ILE HG13 H 1.310 . 1 976 90 90 ILE HG2 H 0.804 . 1 977 90 90 ILE HD1 H 0.729 . 1 978 90 90 ILE CA C 57.739 . 1 979 90 90 ILE CB C 36.157 . 1 980 90 90 ILE CG1 C 24.170 . 1 981 90 90 ILE CG2 C 15.266 . 1 982 90 90 ILE CD1 C 10.503 . 1 983 90 90 ILE N N 121.378 . 1 984 91 91 LEU H H 8.166 . 1 985 91 91 LEU HA H 4.377 . 1 986 91 91 LEU HB2 H 1.529 . 2 987 91 91 LEU HB3 H 1.529 . 2 988 91 91 LEU HG H 1.480 . 1 989 91 91 LEU HD1 H 0.841 . 2 990 91 91 LEU HD2 H 0.796 . 2 991 91 91 LEU CA C 52.140 . 1 992 91 91 LEU CB C 39.900 . 1 993 91 91 LEU CG C 24.444 . 1 994 91 91 LEU CD1 C 22.224 . 1 995 91 91 LEU CD2 C 21.100 . 1 996 91 91 LEU N N 125.900 . 1 997 92 92 VAL H H 8.139 . 1 998 92 92 VAL HA H 4.072 . 1 999 92 92 VAL HB H 1.972 . 1 1000 92 92 VAL HG1 H 0.850 . 2 1001 92 92 VAL HG2 H 0.850 . 2 1002 92 92 VAL CA C 59.524 . 1 1003 92 92 VAL CB C 30.131 . 1 1004 92 92 VAL CG1 C 18.200 . 1 1005 92 92 VAL CG2 C 18.300 . 1 1006 92 92 VAL N N 122.646 . 1 1007 93 93 VAL H H 8.195 . 1 1008 93 93 VAL HA H 4.105 . 1 1009 93 93 VAL HB H 2.012 . 1 1010 93 93 VAL HG1 H 0.870 . 2 1011 93 93 VAL HG2 H 0.871 . 2 1012 93 93 VAL CA C 59.400 . 1 1013 93 93 VAL CB C 30.156 . 1 1014 93 93 VAL CG1 C 17.900 . 1 1015 93 93 VAL CG2 C 18.343 . 1 1016 93 93 VAL N N 124.768 . 1 1017 94 94 SER H H 8.366 . 1 1018 94 94 SER HA H 4.406 . 1 1019 94 94 SER HB2 H 3.784 . 2 1020 94 94 SER HB3 H 3.784 . 2 1021 94 94 SER CA C 55.422 . 1 1022 94 94 SER CB C 61.182 . 1 1023 94 94 SER N N 120.332 . 1 1024 95 95 ARG H H 8.344 . 1 1025 95 95 ARG HA H 4.362 . 1 1026 95 95 ARG HB2 H 1.770 . 2 1027 95 95 ARG HB3 H 1.720 . 2 1028 95 95 ARG HG2 H 1.600 . 2 1029 95 95 ARG CA C 53.172 . 1 1030 95 95 ARG CB C 28.420 . 1 1031 95 95 ARG CG C 24.432 . 1 1032 95 95 ARG CD C 40.678 . 1 1033 95 95 ARG N N 123.446 . 1 1034 96 96 SER H H 8.337 . 1 1035 96 96 SER HA H 4.365 . 1 1036 96 96 SER HB2 H 3.816 . 2 1037 96 96 SER HB3 H 3.816 . 2 1038 96 96 SER CA C 53.113 . 1 1039 96 96 SER CB C 60.720 . 1 1040 96 96 SER N N 118.880 . 1 1041 97 97 PRO HA H 4.417 . 1 1042 97 97 PRO HB2 H 2.274 . 2 1043 97 97 PRO HB3 H 1.914 . 2 1044 97 97 PRO HG2 H 2.006 . 2 1045 97 97 PRO HG3 H 2.006 . 2 1046 97 97 PRO HD2 H 3.734 . 2 1047 97 97 PRO HD3 H 3.734 . 2 1048 97 97 PRO CA C 60.867 . 1 1049 97 97 PRO CB C 29.480 . 1 1050 97 97 PRO CG C 24.572 . 1 1051 97 97 PRO CD C 48.194 . 1 1052 98 98 SER H H 8.221 . 1 1053 98 98 SER HA H 4.366 . 1 1054 98 98 SER HB2 H 3.820 . 2 1055 98 98 SER HB3 H 3.820 . 2 1056 98 98 SER CA C 55.740 . 1 1057 98 98 SER CB C 60.900 . 1 1058 98 98 SER N N 115.531 . 1 1059 99 99 LEU H H 8.134 . 1 1060 99 99 LEU HA H 4.285 . 1 1061 99 99 LEU HB2 H 1.590 . 2 1062 99 99 LEU HB3 H 1.590 . 2 1063 99 99 LEU HG H 1.581 . 1 1064 99 99 LEU HD1 H 0.905 . 2 1065 99 99 LEU HD2 H 0.850 . 2 1066 99 99 LEU CA C 52.818 . 1 1067 99 99 LEU CB C 39.687 . 1 1068 99 99 LEU CG C 24.304 . 1 1069 99 99 LEU CD1 C 22.200 . 1 1070 99 99 LEU CD2 C 20.900 . 1 1071 99 99 LEU N N 124.050 . 1 1072 100 100 ASN H H 8.309 . 1 1073 100 100 ASN HA H 4.622 . 1 1074 100 100 ASN HB2 H 2.694 . 2 1075 100 100 ASN HB3 H 2.800 . 2 1076 100 100 ASN CA C 50.635 . 1 1077 100 100 ASN CB C 35.900 . 1 1078 100 100 ASN N N 119.267 . 1 1079 101 101 LEU H H 8.075 . 1 1080 101 101 LEU HA H 4.270 . 1 1081 101 101 LEU HB2 H 1.590 . 2 1082 101 101 LEU HG H 1.550 . 1 1083 101 101 LEU HD1 H 0.800 . 2 1084 101 101 LEU HD2 H 0.879 . 2 1085 101 101 LEU CA C 52.860 . 1 1086 101 101 LEU CB C 39.600 . 1 1087 101 101 LEU CG C 24.300 . 1 1088 101 101 LEU CD1 C 20.700 . 1 1089 101 101 LEU CD2 C 22.170 . 1 1090 101 101 LEU N N 122.380 . 1 1091 102 102 LEU H H 8.050 . 1 1092 102 102 LEU HA H 4.270 . 1 1093 102 102 LEU HB2 H 1.598 . 2 1094 102 102 LEU HB3 H 1.598 . 2 1095 102 102 LEU HG H 1.570 . 1 1096 102 102 LEU HD1 H 0.900 . 2 1097 102 102 LEU HD2 H 0.825 . 2 1098 102 102 LEU CA C 53.125 . 1 1099 102 102 LEU CB C 39.370 . 1 1100 102 102 LEU CG C 24.200 . 1 1101 102 102 LEU CD1 C 22.300 . 1 1102 102 102 LEU CD2 C 20.600 . 1 1103 102 102 LEU N N 121.792 . 1 1104 103 103 GLN H H 8.116 . 1 1105 103 103 GLN HA H 4.260 . 1 1106 103 103 GLN HB2 H 1.960 . 2 1107 103 103 GLN HG2 H 2.320 . 2 1108 103 103 GLN HG3 H 2.320 . 2 1109 103 103 GLN HE21 H 6.801 . 2 1110 103 103 GLN HE22 H 7.466 . 2 1111 103 103 GLN CA C 53.160 . 1 1112 103 103 GLN CB C 26.700 . 1 1113 103 103 GLN CG C 31.100 . 1 1114 103 103 GLN N N 120.220 . 1 1115 103 103 GLN NE2 N 112.260 . 1 1116 104 104 ASN H H 8.325 . 1 1117 104 104 ASN HA H 4.661 . 1 1118 104 104 ASN HB2 H 2.774 . 2 1119 104 104 ASN HB3 H 2.770 . 2 1120 104 104 ASN HD21 H 7.540 . 2 1121 104 104 ASN HD22 H 6.848 . 2 1122 104 104 ASN CA C 50.700 . 1 1123 104 104 ASN CB C 36.200 . 1 1124 104 104 ASN N N 119.950 . 1 1125 104 104 ASN ND2 N 112.800 . 1 1126 105 105 LYS H H 8.214 . 1 1127 105 105 LYS HA H 4.346 . 1 1128 105 105 LYS HB2 H 1.739 . 2 1129 105 105 LYS HB3 H 1.739 . 2 1130 105 105 LYS HG2 H 1.390 . 2 1131 105 105 LYS HG3 H 1.390 . 2 1132 105 105 LYS CA C 53.600 . 1 1133 105 105 LYS CB C 30.400 . 1 1134 105 105 LYS CG C 21.900 . 1 1135 105 105 LYS CD C 26.400 . 1 1136 105 105 LYS CE C 39.500 . 1 1137 105 105 LYS N N 122.220 . 1 1138 106 106 SER H H 7.952 . 1 1139 106 106 SER HA H 4.226 . 1 1140 106 106 SER CA C 57.300 . 1 1141 106 106 SER CB C 62.240 . 1 1142 106 106 SER N N 123.099 . 1 stop_ save_