data_50192 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid state NMR assignments for human S3706 VL Immunoglobulin light chain amyloid fibrils ; _BMRB_accession_number 50192 _BMRB_flat_file_name bmr50192.str _Entry_type original _Submission_date 2020-02-07 _Accession_date 2020-02-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'S3706 Variable light chain antibody (human patient)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pradhan Tejaswini . . 2 Annamalai Karthikeyan . . 3 Sarkar Riddhiman . . 4 Hegenbart Ute . . 5 Schonland Stefan . . 6 Fandrich Marcus . . 7 Reif Bernd . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 210 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-19 original BMRB . stop_ _Original_release_date 2020-02-07 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid state NMR assignments of a human l-III immunoglobulin light chain amyloid fibrils ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32946005 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pradhan Tejaswini . . 2 Annamalai Karthikeyan . . 3 Sarkar Riddhiman . . 4 Hegenbart Ute . . 5 Schonland Stefan . . 6 Fandrich Marcus . . 7 Reif Bernd . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . loop_ _Keyword 'AL amyloidosis, variable light chain fibrils, solid state NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name S3706 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S3706_VL $entity_1 stop_ _System_molecular_weight . _System_physical_state fibrils _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 . _Mol_thiol_state 'all disulfide bound' _Details 'Immunoglobulin light chain variable domain' ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GSSELTQDPAVSVALGQTVR ITCQGDSLRSYSASWYQQKP GQAPVLVIFRKSNRPSGIPD RFSGSSSGNTASLTITGAQA EDEADYYCNSRDSSANHQVF GGGTKLTVLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 SER 3 2 SER 4 3 GLU 5 4 LEU 6 5 THR 7 6 GLN 8 7 ASP 9 8 PRO 10 9 ALA 11 10 VAL 12 11 SER 13 12 VAL 14 13 ALA 15 14 LEU 16 15 GLY 17 16 GLN 18 17 THR 19 18 VAL 20 19 ARG 21 20 ILE 22 21 THR 23 22 CYS 24 23 GLN 25 24 GLY 26 25 ASP 27 26 SER 28 27 LEU 29 28 ARG 30 29 SER 31 30 TYR 32 31 SER 33 32 ALA 34 33 SER 35 34 TRP 36 35 TYR 37 36 GLN 38 37 GLN 39 38 LYS 40 39 PRO 41 40 GLY 42 41 GLN 43 42 ALA 44 43 PRO 45 44 VAL 46 45 LEU 47 46 VAL 48 47 ILE 49 48 PHE 50 49 ARG 51 50 LYS 52 51 SER 53 52 ASN 54 53 ARG 55 54 PRO 56 55 SER 57 56 GLY 58 57 ILE 59 58 PRO 60 59 ASP 61 60 ARG 62 61 PHE 63 62 SER 64 63 GLY 65 64 SER 66 65 SER 67 66 SER 68 67 GLY 69 68 ASN 70 69 THR 71 70 ALA 72 71 SER 73 72 LEU 74 73 THR 75 74 ILE 76 75 THR 77 76 GLY 78 77 ALA 79 78 GLN 80 79 ALA 81 80 GLU 82 81 ASP 83 82 GLU 84 83 ALA 85 84 ASP 86 85 TYR 87 86 TYR 88 87 CYS 89 88 ASN 90 89 SER 91 90 ARG 92 91 ASP 93 92 SER 94 93 SER 95 94 ALA 96 95 ASN 97 96 HIS 98 97 GLN 99 98 VAL 100 99 PHE 101 100 GLY 102 101 GLY 103 102 GLY 104 103 THR 105 104 LYS 106 105 LEU 107 106 THR 108 107 VAL 109 108 LEU 110 109 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'Human patient associated with AL amyloidosis' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' plasmid pET28(b+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type fibrils _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 50 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version V2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_PDSD_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PDSD' _Sample_label $sample_1 save_ save_2D_DARR_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DARR' _Sample_label $sample_1 save_ save_2D_NCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCA' _Sample_label $sample_1 save_ save_2D_NCACX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX' _Sample_label $sample_1 save_ save_2D_NCOCX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX' _Sample_label $sample_1 save_ save_3D_NCACX_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ save_3D_CONCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CONCA' _Sample_label $sample_1 save_ save_3D_CANCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CANCO' _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 pH 6.5 . pH pressure 1 . atm temperature 273 . 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 MLF C 13 Met-CA ppm 52 external direct . . . 1 MLF N 15 Met-N ppm 125.5 external direct . . . 1 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 '2D PDSD' '2D DARR' '2D NCA' '2D NCACX' '2D NCOCX' '3D NCACX' '3D NCOCX' '3D CONCA' '3D CANCO' 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 S3706_VL _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 11 12 SER C C 172.344 0.083 1 2 11 12 SER CA C 54.188 0.111 1 3 11 12 SER CB C 63.163 0.136 1 4 11 12 SER N N 120.216 0.019 1 5 12 13 VAL C C 172.569 0.046 1 6 12 13 VAL CA C 59.271 0.033 1 7 12 13 VAL CB C 33.482 0.093 1 8 12 13 VAL CG1 C 19.698 0.113 1 9 12 13 VAL N N 123.453 0.023 1 10 13 14 ALA C C 172.519 0.881 1 11 13 14 ALA CA C 49.011 0.085 1 12 13 14 ALA CB C 19.738 0.010 1 13 13 14 ALA N N 130.641 0.000 1 14 14 15 LEU C C 173.030 0.031 1 15 14 15 LEU CA C 51.968 0.047 1 16 14 15 LEU CB C 41.655 0.052 1 17 14 15 LEU CG C 25.741 0.019 1 18 14 15 LEU CD1 C 23.828 0.008 1 19 14 15 LEU N N 122.822 0.029 1 20 15 16 GLY C C 172.107 0.000 1 21 15 16 GLY CA C 41.410 0.055 1 22 15 16 GLY N N 111.932 0.000 1 23 18 19 VAL C C 173.438 0.000 1 24 18 19 VAL CA C 58.782 0.058 1 25 18 19 VAL CB C 34.132 0.163 1 26 18 19 VAL CG1 C 19.681 0.086 1 27 18 19 VAL N N 114.871 0.006 1 28 19 20 ARG C C 173.363 0.000 1 29 19 20 ARG CA C 53.147 0.142 1 30 19 20 ARG CB C 27.784 0.059 1 31 19 20 ARG CG C 24.658 0.022 1 32 19 20 ARG CD C 43.296 0.067 1 33 19 20 ARG N N 133.217 0.082 1 34 20 21 ILE CA C 57.944 0.053 1 35 20 21 ILE CB C 39.501 0.085 1 36 20 21 ILE CG1 C 25.765 0.050 1 37 20 21 ILE CG2 C 15.720 0.078 1 38 20 21 ILE CD1 C 12.672 0.068 1 39 20 21 ILE N N 122.843 0.045 1 40 21 22 THR C C 172.851 0.000 1 41 21 22 THR CA C 58.332 0.155 1 42 21 22 THR CB C 68.173 0.049 1 43 21 22 THR CG2 C 20.345 0.381 1 44 21 22 THR N N 125.809 0.032 1 45 22 23 CYS C C 171.844 0.019 1 46 22 23 CYS CA C 53.827 0.000 1 47 22 23 CYS CB C 41.102 0.032 1 48 23 24 GLN C C 170.865 0.026 1 49 23 24 GLN CA C 52.542 0.017 1 50 23 24 GLN CB C 24.751 0.016 1 51 23 24 GLN CG C 33.191 0.091 1 52 23 24 GLN CD C 178.046 0.000 1 53 24 25 GLY C C 170.948 0.000 1 54 24 25 GLY CA C 43.086 0.122 1 55 24 25 GLY N N 112.560 0.000 1 56 25 26 ASP C C 170.639 0.000 1 57 25 26 ASP CA C 52.808 0.125 1 58 25 26 ASP CB C 40.355 0.133 1 59 25 26 ASP CG C 177.087 0.044 1 60 25 26 ASP N N 118.859 0.017 1 61 26 27 SER C C 173.563 0.000 1 62 26 27 SER CA C 54.991 0.031 1 63 26 27 SER CB C 64.677 0.034 1 64 26 27 SER N N 110.545 0.116 1 65 31 32 SER C C 170.398 0.025 1 66 31 32 SER CA C 57.799 0.046 1 67 31 32 SER CB C 63.066 0.156 1 68 31 32 SER N N 119.844 0.032 1 69 32 33 ALA C C 175.089 0.173 1 70 32 33 ALA CA C 48.480 0.097 1 71 32 33 ALA CB C 19.056 0.087 1 72 32 33 ALA N N 118.412 0.018 1 73 33 34 SER C C 169.384 0.045 1 74 33 34 SER CA C 56.915 0.074 1 75 33 34 SER CB C 66.567 0.041 1 76 33 34 SER N N 109.197 0.043 1 77 34 35 TRP C C 173.512 0.051 1 78 34 35 TRP CA C 56.085 0.199 1 79 34 35 TRP CB C 22.356 0.090 1 80 34 35 TRP CG C 112.504 0.066 1 81 34 35 TRP CE2 C 118.976 0.077 1 82 34 35 TRP CZ3 C 122.046 0.056 1 83 34 35 TRP N N 114.411 0.042 1 84 37 38 GLN C C 172.160 0.000 1 85 37 38 GLN CA C 54.044 0.124 1 86 37 38 GLN CB C 26.115 0.023 1 87 37 38 GLN CG C 31.751 0.018 1 88 37 38 GLN CD C 177.942 0.064 1 89 37 38 GLN N N 123.701 0.015 1 90 38 39 LYS C C 168.984 0.031 1 91 38 39 LYS CA C 51.501 0.090 1 92 38 39 LYS CB C 32.026 0.103 1 93 38 39 LYS CG C 24.439 0.416 1 94 38 39 LYS CD C 27.732 0.117 1 95 38 39 LYS CE C 41.886 0.106 1 96 38 39 LYS N N 119.398 0.101 1 97 40 41 GLY C C 172.733 0.000 1 98 40 41 GLY CA C 45.872 0.000 1 99 40 41 GLY N N 105.947 0.083 1 100 41 42 GLN C C 172.778 0.015 1 101 41 42 GLN CA C 53.735 0.016 1 102 41 42 GLN CB C 29.547 0.073 1 103 41 42 GLN CG C 33.373 0.099 1 104 41 42 GLN N N 121.716 0.100 1 105 42 43 ALA C C 174.639 0.068 1 106 42 43 ALA CA C 49.759 0.022 1 107 42 43 ALA CB C 22.472 0.043 1 108 42 43 ALA N N 121.770 0.081 1 109 46 47 VAL C C 172.021 0.043 1 110 46 47 VAL CA C 59.901 0.037 1 111 46 47 VAL CB C 34.520 0.032 1 112 46 47 VAL CG1 C 19.542 0.036 1 113 46 47 VAL N N 123.946 0.099 1 114 47 48 ILE C C 173.238 0.027 1 115 47 48 ILE CA C 59.072 0.061 1 116 47 48 ILE CB C 40.704 0.086 1 117 47 48 ILE CG1 C 26.909 0.080 1 118 47 48 ILE CG2 C 18.413 0.049 1 119 47 48 ILE CD1 C 12.330 0.023 1 120 47 48 ILE N N 126.448 0.178 1 121 57 58 ILE C C 173.897 0.026 1 122 57 58 ILE CA C 58.575 0.040 1 123 57 58 ILE CB C 38.192 0.043 1 124 57 58 ILE CG1 C 24.844 0.036 1 125 57 58 ILE CG2 C 14.576 0.079 1 126 57 58 ILE N N 123.752 0.097 1 127 58 59 PRO C C 171.262 0.000 1 128 58 59 PRO CA C 60.199 0.079 1 129 58 59 PRO CB C 30.815 0.090 1 130 58 59 PRO CG C 26.140 0.037 1 131 58 59 PRO CD C 48.595 0.102 1 132 58 59 PRO N N 129.347 0.031 1 133 69 70 THR C C 172.192 0.012 1 134 69 70 THR CA C 58.967 0.070 1 135 69 70 THR CB C 68.102 0.157 1 136 69 70 THR CG2 C 19.691 0.055 1 137 69 70 THR N N 124.131 0.024 1 138 70 71 ALA C C 176.838 0.000 1 139 70 71 ALA CA C 48.664 0.130 1 140 70 71 ALA CB C 20.924 0.181 1 141 70 71 ALA N N 124.618 0.039 1 142 71 72 SER C C 171.549 0.010 1 143 71 72 SER CA C 54.612 0.022 1 144 71 72 SER CB C 62.664 0.067 1 145 71 72 SER N N 115.827 0.000 1 146 72 73 LEU C C 173.756 0.108 1 147 72 73 LEU CA C 52.999 0.002 1 148 72 73 LEU CB C 44.066 0.057 1 149 72 73 LEU CG C 26.302 0.054 1 150 72 73 LEU CD1 C 23.588 0.024 1 151 72 73 LEU N N 125.143 0.000 1 152 73 74 THR C C 171.562 0.000 1 153 73 74 THR CA C 59.940 0.145 1 154 73 74 THR CB C 68.849 0.115 1 155 73 74 THR CG2 C 19.779 0.090 1 156 73 74 THR N N 120.914 0.043 1 157 74 75 ILE C C 173.548 0.087 1 158 74 75 ILE CA C 58.342 0.056 1 159 74 75 ILE CB C 37.957 0.062 1 160 74 75 ILE CG1 C 25.100 0.038 1 161 74 75 ILE CG2 C 14.119 0.096 1 162 74 75 ILE CD1 C 11.408 0.053 1 163 74 75 ILE N N 124.943 0.113 1 164 75 76 THR C C 174.968 0.060 1 165 75 76 THR CA C 59.072 0.066 1 166 75 76 THR CB C 65.443 0.096 1 167 75 76 THR CG2 C 22.411 0.078 1 168 75 76 THR N N 117.805 0.056 1 169 76 77 GLY C C 170.720 0.000 1 170 76 77 GLY CA C 41.868 0.558 1 171 76 77 GLY N N 110.745 0.000 1 172 77 78 ALA C C 171.033 0.026 1 173 77 78 ALA CA C 46.735 0.031 1 174 77 78 ALA CB C 17.414 0.072 1 175 77 78 ALA N N 124.250 0.042 1 176 80 81 GLU C C 171.638 0.016 1 177 80 81 GLU CA C 53.986 0.032 1 178 80 81 GLU CB C 28.456 0.000 1 179 80 81 GLU CG C 34.490 0.054 1 180 80 81 GLU CD C 181.928 0.000 1 181 81 82 ASP C C 172.932 0.046 1 182 81 82 ASP CA C 50.969 0.092 1 183 81 82 ASP CB C 41.134 0.158 1 184 81 82 ASP CG C 179.653 0.064 1 185 81 82 ASP N N 132.312 0.075 1 186 82 83 GLU C C 178.627 0.079 1 187 82 83 GLU CA C 51.718 0.014 1 188 82 83 GLU CB C 30.989 0.095 1 189 82 83 GLU CG C 33.213 0.000 1 190 82 83 GLU N N 117.152 0.017 1 191 86 87 TYR C C 172.901 0.000 1 192 86 87 TYR CA C 53.633 0.040 1 193 86 87 TYR CB C 38.020 0.034 1 194 86 87 TYR CG C 128.521 0.000 1 195 86 87 TYR CD1 C 131.698 0.090 1 196 86 87 TYR CD2 C 131.698 0.090 1 197 86 87 TYR CE1 C 116.591 0.000 1 198 86 87 TYR CE2 C 116.591 0.000 1 199 86 87 TYR CZ C 154.959 0.028 1 200 86 87 TYR N N 117.837 0.000 1 201 87 88 CYS C C 173.205 0.020 1 202 87 88 CYS CA C 57.936 0.104 1 203 87 88 CYS CB C 44.516 0.144 1 204 87 88 CYS N N 109.200 0.046 1 205 88 89 ASN C C 173.753 0.000 1 206 88 89 ASN CA C 50.288 0.082 1 207 88 89 ASN CB C 41.419 0.138 1 208 88 89 ASN N N 109.496 0.000 1 209 89 90 SER C C 173.121 0.055 1 210 89 90 SER CA C 55.008 0.069 1 211 89 90 SER CB C 64.848 0.083 1 212 89 90 SER N N 108.022 0.032 1 213 90 91 ARG C C 171.836 0.000 1 214 90 91 ARG CA C 52.296 0.124 1 215 90 91 ARG CB C 32.480 0.026 1 216 90 91 ARG CG C 25.699 0.000 1 217 90 91 ARG CD C 41.607 0.000 1 218 90 91 ARG N N 128.426 0.129 1 219 91 92 ASP C C 172.657 0.094 1 220 91 92 ASP CA C 50.838 0.163 1 221 91 92 ASP CB C 39.002 0.034 1 222 91 92 ASP CG C 177.744 0.023 1 223 91 92 ASP N N 125.967 0.099 1 224 92 93 SER C C 172.017 0.011 1 225 92 93 SER CA C 54.111 0.083 1 226 92 93 SER CB C 62.973 0.066 1 227 92 93 SER N N 120.150 0.011 1 228 93 94 SER C C 172.659 0.068 1 229 93 94 SER CA C 54.082 0.000 1 230 93 94 SER CB C 59.331 0.098 1 231 93 94 SER N N 118.593 0.000 1 232 94 95 ALA C C 173.715 0.054 1 233 94 95 ALA CA C 49.906 0.024 1 234 94 95 ALA CB C 15.479 0.033 1 235 94 95 ALA N N 130.789 0.007 1 236 95 96 ASN C C 172.213 0.000 1 237 95 96 ASN CA C 50.083 0.009 1 238 95 96 ASN CB C 41.220 0.024 1 239 95 96 ASN CG C 173.464 0.000 1 240 95 96 ASN N N 108.992 0.010 1 241 98 99 VAL C C 172.985 0.072 1 242 98 99 VAL CA C 58.522 0.032 1 243 98 99 VAL CB C 32.961 0.038 1 244 98 99 VAL CG1 C 19.344 0.075 1 245 98 99 VAL N N 121.581 0.006 1 246 99 100 PHE C C 171.468 0.085 1 247 99 100 PHE CA C 52.466 0.094 1 248 99 100 PHE CB C 36.588 0.066 1 249 99 100 PHE CG C 138.945 0.074 1 250 99 100 PHE CD1 C 128.071 0.023 1 251 99 100 PHE CD2 C 128.071 0.023 1 252 99 100 PHE N N 117.004 0.044 1 253 100 101 GLY C C 172.706 0.078 1 254 100 101 GLY CA C 45.569 0.079 1 255 100 101 GLY N N 105.197 0.234 1 256 101 102 GLY C C 171.317 0.000 1 257 101 102 GLY CA C 46.784 0.028 1 258 101 102 GLY N N 112.023 0.000 1 259 102 103 GLY C C 169.366 0.081 1 260 102 103 GLY CA C 43.618 0.091 1 261 102 103 GLY N N 102.652 0.088 1 stop_ save_