data_27236 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignment of the central conserved region (domains 8 to 14) of human tropoelastin ; _BMRB_accession_number 27236 _BMRB_flat_file_name bmr27236.str _Entry_type original _Submission_date 2017-08-27 _Accession_date 2017-08-27 _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 Reichheld Sean E. . 2 Sharpe Simon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 314 "13C chemical shifts" 324 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-27 original BMRB . stop_ _Original_release_date 2017-08-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignment and spectral density mapping of the central conserved region of tropoelastin ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reichheld Sean E. . 2 Sharpe Simon . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hTE-CCR monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hTE-CCR monomer' $hTE-CCR 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_hTE-CCR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hTE-CCR _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; GAVVPQPGAGVKPGKVPGVG LPGVYPGGVLPGARFPGVGV LPGVPTGAGVKPKAPGVGGA FAGIPGVGPFGGPQPGVPLG YPIKAPKLPGGYGLPYTTGK LPYGYGPGGVAGAAGKAGYP TGT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 VAL 4 4 VAL 5 5 PRO 6 6 GLN 7 7 PRO 8 8 GLY 9 9 ALA 10 10 GLY 11 11 VAL 12 12 LYS 13 13 PRO 14 14 GLY 15 15 LYS 16 16 VAL 17 17 PRO 18 18 GLY 19 19 VAL 20 20 GLY 21 21 LEU 22 22 PRO 23 23 GLY 24 24 VAL 25 25 TYR 26 26 PRO 27 27 GLY 28 28 GLY 29 29 VAL 30 30 LEU 31 31 PRO 32 32 GLY 33 33 ALA 34 34 ARG 35 35 PHE 36 36 PRO 37 37 GLY 38 38 VAL 39 39 GLY 40 40 VAL 41 41 LEU 42 42 PRO 43 43 GLY 44 44 VAL 45 45 PRO 46 46 THR 47 47 GLY 48 48 ALA 49 49 GLY 50 50 VAL 51 51 LYS 52 52 PRO 53 53 LYS 54 54 ALA 55 55 PRO 56 56 GLY 57 57 VAL 58 58 GLY 59 59 GLY 60 60 ALA 61 61 PHE 62 62 ALA 63 63 GLY 64 64 ILE 65 65 PRO 66 66 GLY 67 67 VAL 68 68 GLY 69 69 PRO 70 70 PHE 71 71 GLY 72 72 GLY 73 73 PRO 74 74 GLN 75 75 PRO 76 76 GLY 77 77 VAL 78 78 PRO 79 79 LEU 80 80 GLY 81 81 TYR 82 82 PRO 83 83 ILE 84 84 LYS 85 85 ALA 86 86 PRO 87 87 LYS 88 88 LEU 89 89 PRO 90 90 GLY 91 91 GLY 92 92 TYR 93 93 GLY 94 94 LEU 95 95 PRO 96 96 TYR 97 97 THR 98 98 THR 99 99 GLY 100 100 LYS 101 101 LEU 102 102 PRO 103 103 TYR 104 104 GLY 105 105 TYR 106 106 GLY 107 107 PRO 108 108 GLY 109 109 GLY 110 110 VAL 111 111 ALA 112 112 GLY 113 113 ALA 114 114 ALA 115 115 GLY 116 116 LYS 117 117 ALA 118 118 GLY 119 119 TYR 120 120 PRO 121 121 THR 122 122 GLY 123 123 THR 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 $hTE-CCR 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 $hTE-CCR 'recombinant technology' . Escherichia coli . pet32b 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 $hTE-CCR 3.5 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 350 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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 600 _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_HSQC-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HSQC-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNN_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $sample_1 save_ save_3D_HN(CO)N_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)N' _Sample_label $sample_1 save_ save_3D_HCAN_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCAN' _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' 0.35 . M pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_standard _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 HNCA' '3D HCACO' '3D HN(CO)CA' '3D NOESY-HSQC' '3D HSQC-TOCSY' '3D CBCANH' '3D HNN' '3D HN(CO)N' '3D HCAN' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $standard _Mol_system_component_name 'hTE-CCR monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 6.983 0.001 1 2 1 1 GLY HA3 H 6.983 0.001 1 3 1 1 GLY C C 169.743 0.111 1 4 1 1 GLY CA C 43.225 0.061 1 5 1 1 GLY N N 120.643 . 1 6 2 2 ALA H H 8.419 0.005 1 7 2 2 ALA HA H 4.189 0.019 1 8 2 2 ALA HB H 1.168 . 1 9 2 2 ALA C C 177.676 0.009 1 10 2 2 ALA CA C 52.368 0.031 1 11 2 2 ALA CB C 19.557 . 1 12 2 2 ALA N N 123.765 0.027 1 13 3 3 VAL H H 8.201 0.001 1 14 3 3 VAL HA H 3.911 0.014 1 15 3 3 VAL HB H 1.810 . 1 16 3 3 VAL HG1 H 0.721 . 1 17 3 3 VAL C C 176.162 0.02 1 18 3 3 VAL CA C 62.356 0.091 1 19 3 3 VAL CB C 32.660 . 1 20 3 3 VAL N N 120.987 0.04 1 21 4 4 VAL H H 8.252 0.004 1 22 4 4 VAL HA H 4.218 . 1 23 4 4 VAL HB H 1.868 . 1 24 4 4 VAL HG1 H 0.760 . 1 25 4 4 VAL C C 174.323 0.007 1 26 4 4 VAL CA C 59.818 0.019 1 27 4 4 VAL CB C 32.615 . 1 28 4 4 VAL N N 127.328 0.051 1 29 5 5 PRO HA H 4.218 . 1 30 5 5 PRO C C 176.501 0.012 1 31 5 5 PRO CA C 63.063 0.075 1 32 5 5 PRO CB C 32.161 . 1 33 5 5 PRO N N 139.579 0.04 1 34 6 6 GLN H H 8.349 0.001 1 35 6 6 GLN HA H 4.418 0.0 1 36 6 6 GLN HE21 H 7.454 0.003 1 37 6 6 GLN HE22 H 6.776 0.003 1 38 6 6 GLN C C 174.236 0.002 1 39 6 6 GLN CA C 53.495 0.047 1 40 6 6 GLN CB C 28.987 . 1 41 6 6 GLN N N 121.822 0.026 1 42 6 6 GLN NE2 N 113.523 0.011 1 43 7 7 PRO HA H 4.198 . 1 44 7 7 PRO C C 177.629 0.006 1 45 7 7 PRO CA C 63.597 0.014 1 46 7 7 PRO CB C 32.082 . 1 47 7 7 PRO N N 137.759 0.043 1 48 8 8 GLY H H 8.426 0.003 1 49 8 8 GLY HA2 H 3.743 0.009 1 50 8 8 GLY C C 174.029 0.001 1 51 8 8 GLY CA C 45.232 0.011 1 52 8 8 GLY N N 110.071 0.027 1 53 9 9 ALA H H 8.006 0.002 1 54 9 9 ALA HA H 4.115 0.013 1 55 9 9 ALA HB H 1.217 . 1 56 9 9 ALA C C 178.349 0.007 1 57 9 9 ALA CA C 52.711 0.002 1 58 9 9 ALA CB C 19.429 . 1 59 9 9 ALA N N 123.595 0.032 1 60 10 10 GLY H H 8.313 0.004 1 61 10 10 GLY HA2 H 3.736 . 1 62 10 10 GLY C C 173.888 0.007 1 63 10 10 GLY CA C 45.182 0.003 1 64 10 10 GLY N N 108.447 0.029 1 65 11 11 VAL H H 7.793 0.002 1 66 11 11 VAL HA H 3.892 . 1 67 11 11 VAL HB H 1.830 . 1 68 11 11 VAL HG1 H 0.700 . 1 69 11 11 VAL C C 176.112 0.011 1 70 11 11 VAL CA C 62.143 0.006 1 71 11 11 VAL CB C 32.714 . 1 72 11 11 VAL N N 119.706 0.06 1 73 12 12 LYS H H 8.358 0.003 1 74 12 12 LYS HA H 4.415 0.013 1 75 12 12 LYS HB2 H 1.546 . 1 76 12 12 LYS HG2 H 1.272 . 1 77 12 12 LYS C C 174.422 0.002 1 78 12 12 LYS CA C 54.158 0.035 1 79 12 12 LYS CB C 32.548 . 1 80 12 12 LYS N N 127.455 0.058 1 81 13 13 PRO HA H 4.213 0.023 1 82 13 13 PRO C C 177.429 0.015 1 83 13 13 PRO CA C 63.381 0.055 1 84 13 13 PRO CB C 32.152 . 1 85 13 13 PRO N N 136.972 0.003 1 86 14 14 GLY H H 8.320 0.002 1 87 14 14 GLY HA2 H 3.747 0.002 1 88 14 14 GLY C C 173.876 0.051 1 89 14 14 GLY CA C 45.002 0.003 1 90 14 14 GLY N N 109.609 0.064 1 91 15 15 LYS H H 8.049 0.002 1 92 15 15 LYS HA H 4.168 0.011 1 93 15 15 LYS HB2 H 1.560 . 1 94 15 15 LYS HG2 H 1.187 . 1 95 15 15 LYS C C 176.520 0.02 1 96 15 15 LYS CA C 56.129 0.031 1 97 15 15 LYS CB C 33.220 . 1 98 15 15 LYS N N 121.187 0.06 1 99 16 16 VAL H H 8.160 0.001 1 100 16 16 VAL HA H 4.226 0.009 1 101 16 16 VAL HB H 1.880 . 1 102 16 16 VAL HG1 H 0.753 . 1 103 16 16 VAL C C 174.540 . 1 104 16 16 VAL CA C 59.880 0.038 1 105 16 16 VAL CB C 32.809 . 1 106 16 16 VAL N N 123.883 0.031 1 107 17 17 PRO HA H 4.224 . 1 108 17 17 PRO C C 177.532 . 1 109 17 17 PRO CA C 63.405 . 1 110 17 17 PRO CB C 32.152 . 1 111 17 17 PRO N N 139.555 . 1 112 18 18 GLY H H 8.288 0.002 1 113 18 18 GLY HA2 H 3.716 0.011 1 114 18 18 GLY C C 174.047 0.011 1 115 18 18 GLY CA C 45.273 . 1 116 18 18 GLY N N 109.466 0.029 1 117 19 19 VAL H H 7.815 0.003 1 118 19 19 VAL HA H 3.945 0.005 1 119 19 19 VAL C C 176.602 0.014 1 120 19 19 VAL CA C 62.367 0.004 1 121 19 19 VAL CB C 32.683 . 1 122 19 19 VAL N N 119.128 0.061 1 123 20 20 GLY H H 8.362 0.003 1 124 20 20 GLY HA2 H 3.730 . 1 125 20 20 GLY C C 173.584 0.014 1 126 20 20 GLY CA C 44.991 0.018 1 127 20 20 GLY N N 112.700 0.023 1 128 21 21 LEU H H 7.986 0.001 1 129 21 21 LEU HA H 4.442 0.01 1 130 21 21 LEU HB2 H 1.373 . 1 131 21 21 LEU C C 175.307 0.021 1 132 21 21 LEU CA C 52.981 0.016 1 133 21 21 LEU CB C 41.691 0.005 1 134 21 21 LEU N N 122.992 0.033 1 135 22 22 PRO HA H 4.202 . 1 136 22 22 PRO C C 177.499 . 1 137 22 22 PRO CA C 63.357 . 1 138 22 22 PRO CB C 32.091 . 1 139 22 22 PRO N N 136.032 0.067 1 140 23 23 GLY H H 8.271 0.001 1 141 23 23 GLY HA2 H 3.673 . 1 142 23 23 GLY C C 173.539 0.025 1 143 23 23 GLY CA C 45.241 . 1 144 23 23 GLY N N 108.991 0.016 1 145 24 24 VAL H H 7.567 0.002 1 146 24 24 VAL HA H 3.856 . 1 147 24 24 VAL HB H 1.740 . 1 148 24 24 VAL HG1 H 0.600 . 1 149 24 24 VAL C C 175.415 0.008 1 150 24 24 VAL CA C 62.104 0.006 1 151 24 24 VAL CB C 32.900 . 1 152 24 24 VAL N N 119.253 0.033 1 153 25 25 TYR H H 8.267 0.004 1 154 25 25 TYR HA H 4.671 . 1 155 25 25 TYR HB2 H 2.838 . 2 156 25 25 TYR HB3 H 2.604 . 2 157 25 25 TYR C C 174.238 0.001 1 158 25 25 TYR CA C 55.607 . 1 159 25 25 TYR CB C 38.389 . 1 160 25 25 TYR N N 125.378 0.072 1 161 26 26 PRO HA H 4.230 . 1 162 26 26 PRO C C 177.454 . 1 163 26 26 PRO CA C 63.405 . 1 164 26 26 PRO CB C 32.152 . 1 165 27 27 GLY H H 8.333 0.001 1 166 27 27 GLY HA2 H 3.754 . 1 167 27 27 GLY C C 174.593 0.076 1 168 27 27 GLY CA C 45.184 . 1 169 27 27 GLY N N 109.391 0.002 1 170 28 28 GLY H H 8.118 0.001 1 171 28 28 GLY HA2 H 3.750 0.001 1 172 28 28 GLY C C 173.707 0.023 1 173 28 28 GLY CA C 45.277 0.019 1 174 28 28 GLY N N 108.572 0.027 1 175 29 29 VAL H H 7.671 0.002 1 176 29 29 VAL HA H 3.909 . 1 177 29 29 VAL HB H 1.817 . 1 178 29 29 VAL HG1 H 0.674 . 1 179 29 29 VAL C C 175.718 0.023 1 180 29 29 VAL CA C 61.886 0.028 1 181 29 29 VAL CB C 32.973 . 1 182 29 29 VAL N N 119.045 0.044 1 183 30 30 LEU H H 8.225 0.001 1 184 30 30 LEU HA H 4.264 . 1 185 30 30 LEU HB2 H 1.346 . 1 186 30 30 LEU C C 175.229 . 1 187 30 30 LEU CA C 52.961 . 1 188 30 30 LEU CB C 41.511 . 1 189 30 30 LEU N N 127.729 0.018 1 190 31 31 PRO HA H 4.171 0.019 1 191 31 31 PRO C C 177.443 . 1 192 31 31 PRO CA C 63.405 . 1 193 31 31 PRO CB C 32.152 . 1 194 31 31 PRO N N 135.945 . 1 195 32 32 GLY H H 8.316 0.001 1 196 32 32 GLY HA2 H 3.732 . 1 197 32 32 GLY C C 173.887 0.004 1 198 32 32 GLY CA C 45.201 . 1 199 32 32 GLY N N 109.230 0.014 1 200 33 33 ALA H H 7.870 0.003 1 201 33 33 ALA HA H 4.063 . 1 202 33 33 ALA HB H 1.150 . 1 203 33 33 ALA C C 177.458 0.02 1 204 33 33 ALA CA C 52.428 . 1 205 33 33 ALA CB C 19.518 0.012 1 206 33 33 ALA N N 123.457 0.028 1 207 34 34 ARG H H 8.018 0.003 1 208 34 34 ARG HA H 4.020 . 1 209 34 34 ARG HB2 H 1.436 . 1 210 34 34 ARG HG2 H 1.266 . 1 211 34 34 ARG HD2 H 2.924 . 1 212 34 34 ARG C C 175.615 0.004 1 213 34 34 ARG CA C 55.928 0.008 1 214 34 34 ARG CB C 30.923 . 1 215 34 34 ARG N N 119.808 0.038 1 216 35 35 PHE H H 8.113 0.002 1 217 35 35 PHE HA H 4.704 . 1 218 35 35 PHE HB2 H 2.945 . 2 219 35 35 PHE HB3 H 2.737 . 2 220 35 35 PHE C C 173.955 . 1 221 35 35 PHE CA C 55.420 . 1 222 35 35 PHE CB C 39.140 0.023 1 223 35 35 PHE N N 121.859 0.071 1 224 36 36 PRO HA H 4.206 . 1 225 36 36 PRO C C 177.288 . 1 226 36 36 PRO CA C 63.453 . 1 227 36 36 PRO CB C 32.044 . 1 228 37 37 GLY H H 7.924 0.003 1 229 37 37 GLY HA2 H 3.760 0.002 1 230 37 37 GLY C C 174.047 0.019 1 231 37 37 GLY CA C 45.211 0.022 1 232 37 37 GLY N N 108.965 0.024 1 233 38 38 VAL H H 7.852 0.004 1 234 38 38 VAL HA H 3.936 . 1 235 38 38 VAL HB H 1.914 . 1 236 38 38 VAL HG1 H 0.757 . 1 237 38 38 VAL C C 176.714 0.038 1 238 38 38 VAL CA C 62.544 0.018 1 239 38 38 VAL CB C 32.706 . 1 240 38 38 VAL N N 119.272 0.051 1 241 39 39 GLY H H 8.411 0.003 1 242 39 39 GLY HA2 H 3.748 . 1 243 39 39 GLY C C 173.670 0.029 1 244 39 39 GLY CA C 45.174 . 1 245 39 39 GLY N N 112.909 0.049 1 246 40 40 VAL H H 7.787 0.0 1 247 40 40 VAL HA H 3.888 . 1 248 40 40 VAL C C 176.074 . 1 249 40 40 VAL CA C 62.117 . 1 250 40 40 VAL CB C 32.623 . 1 251 40 40 VAL N N 119.439 0.007 1 252 41 41 LEU H H 8.265 0.005 1 253 41 41 LEU HA H 4.418 . 1 254 41 41 LEU HB2 H 1.392 . 1 255 41 41 LEU C C 175.107 . 1 256 41 41 LEU CA C 52.859 . 1 257 41 41 LEU CB C 41.684 . 1 258 41 41 LEU N N 127.774 0.056 1 259 42 42 PRO HA H 4.162 0.014 1 260 42 42 PRO C C 177.480 0.002 1 261 42 42 PRO CA C 63.488 0.093 1 262 42 42 PRO CB C 32.091 . 1 263 42 42 PRO N N 135.920 . 1 264 43 43 GLY H H 8.270 0.001 1 265 43 43 GLY HA2 H 3.720 . 1 266 43 43 GLY C C 173.775 0.039 1 267 43 43 GLY CA C 45.051 . 1 268 43 43 GLY N N 109.430 0.053 1 269 44 44 VAL H H 7.795 0.002 1 270 44 44 VAL HA H 4.238 0.009 1 271 44 44 VAL HB H 1.880 . 1 272 44 44 VAL HG1 H 0.752 . 1 273 44 44 VAL C C 174.618 0.005 1 274 44 44 VAL CA C 59.871 0.009 1 275 44 44 VAL CB C 32.588 . 1 276 44 44 VAL N N 121.050 0.036 1 277 45 45 PRO HA H 4.329 0.004 1 278 45 45 PRO C C 177.141 . 1 279 45 45 PRO CA C 63.244 0.02 1 280 45 45 PRO CB C 32.004 . 1 281 45 45 PRO N N 139.817 . 1 282 46 46 THR H H 8.173 0.011 1 283 46 46 THR HA H 4.155 0.042 1 284 46 46 THR HG2 H 1.043 . 1 285 46 46 THR C C 175.308 0.012 1 286 46 46 THR CA C 62.136 0.021 1 287 46 46 THR CB C 69.982 . 1 288 46 46 THR N N 114.579 0.039 1 289 47 47 GLY H H 8.317 0.002 1 290 47 47 GLY HA2 H 3.762 . 1 291 47 47 GLY C C 174.005 0.009 1 292 47 47 GLY CA C 45.398 0.067 1 293 47 47 GLY N N 111.455 0.044 1 294 48 48 ALA H H 8.124 0.001 1 295 48 48 ALA HA H 4.149 . 1 296 48 48 ALA HB H 1.191 . 1 297 48 48 ALA C C 178.324 0.011 1 298 48 48 ALA CA C 52.713 . 1 299 48 48 ALA CB C 19.398 . 1 300 48 48 ALA N N 123.909 0.028 1 301 49 49 GLY H H 8.301 0.001 1 302 49 49 GLY HA2 H 3.717 . 1 303 49 49 GLY C C 173.872 0.001 1 304 49 49 GLY CA C 45.128 . 1 305 49 49 GLY N N 108.287 0.019 1 306 50 50 VAL H H 7.766 0.005 1 307 50 50 VAL HA H 3.885 . 1 308 50 50 VAL HB H 1.824 . 1 309 50 50 VAL HG1 H 0.680 . 1 310 50 50 VAL C C 176.064 0.029 1 311 50 50 VAL CA C 62.139 0.004 1 312 50 50 VAL CB C 32.754 . 1 313 50 50 VAL N N 119.539 0.11 1 314 51 51 LYS H H 8.315 0.005 1 315 51 51 LYS HA H 4.387 . 1 316 51 51 LYS HB2 H 1.546 . 1 317 51 51 LYS HG2 H 1.255 . 1 318 51 51 LYS C C 174.366 0.001 1 319 51 51 LYS CA C 54.157 . 1 320 51 51 LYS CB C 32.582 . 1 321 51 51 LYS N N 127.449 0.059 1 322 52 52 PRO HA H 4.220 0.015 1 323 52 52 PRO C C 176.710 0.014 1 324 52 52 PRO CA C 62.862 0.041 1 325 52 52 PRO CB C 32.667 . 1 326 52 52 PRO N N 137.111 . 1 327 53 53 LYS H H 8.285 0.002 1 328 53 53 LYS HA H 4.067 0.014 1 329 53 53 LYS HB2 H 1.542 . 1 330 53 53 LYS HG2 H 1.263 . 1 331 53 53 LYS HE2 H 2.827 . 1 332 53 53 LYS C C 176.062 0.019 1 333 53 53 LYS CA C 56.128 0.038 1 334 53 53 LYS CB C 33.151 0.047 1 335 53 53 LYS N N 122.268 0.041 1 336 54 54 ALA H H 8.231 0.001 1 337 54 54 ALA HA H 4.385 0.018 1 338 54 54 ALA HB H 1.153 . 1 339 54 54 ALA C C 175.416 . 1 340 54 54 ALA CA C 50.458 0.035 1 341 54 54 ALA CB C 18.228 0.03 1 342 54 54 ALA N N 127.023 0.032 1 343 55 55 PRO HA H 4.223 . 1 344 55 55 PRO C C 177.482 0.005 1 345 55 55 PRO CA C 63.370 0.0 1 346 55 55 PRO CB C 32.083 . 1 347 55 55 PRO N N 135.253 0.011 1 348 56 56 GLY H H 8.257 0.003 1 349 56 56 GLY HA2 H 3.720 . 1 350 56 56 GLY C C 174.226 0.012 1 351 56 56 GLY CA C 45.150 0.005 1 352 56 56 GLY N N 109.088 0.039 1 353 57 57 VAL H H 7.881 0.002 1 354 57 57 VAL HA H 3.954 . 1 355 57 57 VAL HB H 1.922 . 1 356 57 57 VAL HG1 H 0.739 . 1 357 57 57 VAL C C 176.939 0.005 1 358 57 57 VAL CA C 62.494 0.004 1 359 57 57 VAL CB C 32.627 0.049 1 360 57 57 VAL N N 119.239 0.034 1 361 58 58 GLY H H 8.457 0.002 1 362 58 58 GLY HA2 H 3.775 . 1 363 58 58 GLY C C 174.660 0.006 1 364 58 58 GLY CA C 45.340 0.02 1 365 58 58 GLY N N 112.727 0.021 1 366 59 59 GLY H H 8.106 0.002 1 367 59 59 GLY HA2 H 3.738 . 1 368 59 59 GLY C C 174.000 0.007 1 369 59 59 GLY CA C 45.244 0.02 1 370 59 59 GLY N N 108.767 0.045 1 371 60 60 ALA H H 8.044 0.003 1 372 60 60 ALA HA H 4.029 0.009 1 373 60 60 ALA HB H 1.040 . 1 374 60 60 ALA C C 177.566 0.021 1 375 60 60 ALA CA C 52.650 0.017 1 376 60 60 ALA CB C 19.233 . 1 377 60 60 ALA N N 123.658 0.012 1 378 61 61 PHE H H 8.108 0.001 1 379 61 61 PHE HA H 4.393 0.018 1 380 61 61 PHE HB2 H 2.914 . 2 381 61 61 PHE HB3 H 2.819 . 2 382 61 61 PHE C C 175.510 0.014 1 383 61 61 PHE CA C 57.658 0.017 1 384 61 61 PHE CB C 39.485 . 1 385 61 61 PHE N N 119.304 0.069 1 386 62 62 ALA H H 7.979 0.003 1 387 62 62 ALA HA H 4.098 0.01 1 388 62 62 ALA HB H 1.134 . 1 389 62 62 ALA C C 177.612 0.009 1 390 62 62 ALA CA C 52.520 0.041 1 391 62 62 ALA CB C 19.372 0.086 1 392 62 62 ALA N N 126.006 0.055 1 393 63 63 GLY H H 7.541 0.007 1 394 63 63 GLY HA2 H 3.661 0.012 1 395 63 63 GLY C C 173.433 0.038 1 396 63 63 GLY CA C 45.055 0.03 1 397 63 63 GLY N N 107.408 0.049 1 398 64 64 ILE H H 7.896 0.001 1 399 64 64 ILE HA H 4.284 0.012 1 400 64 64 ILE HB H 1.661 . 1 401 64 64 ILE HG2 H 0.736 . 1 402 64 64 ILE C C 174.641 0.025 1 403 64 64 ILE CA C 58.581 0.017 1 404 64 64 ILE CB C 38.635 0.019 1 405 64 64 ILE N N 121.927 0.044 1 406 65 65 PRO HA H 4.202 . 1 407 65 65 PRO CA C 63.553 . 1 408 65 65 PRO N N 140.261 0.004 1 409 66 66 GLY HA2 H 3.793 . 1 410 66 66 GLY C C 173.960 0.02 1 411 66 66 GLY CA C 45.320 . 1 412 67 67 VAL H H 7.783 0.003 1 413 67 67 VAL HA H 4.048 . 1 414 67 67 VAL HB H 1.942 . 1 415 67 67 VAL HG1 H 0.749 . 1 416 67 67 VAL C C 176.373 0.04 1 417 67 67 VAL CA C 62.041 0.0 1 418 67 67 VAL CB C 33.293 . 1 419 67 67 VAL N N 118.694 0.181 1 420 68 68 GLY H H 8.260 0.002 1 421 68 68 GLY HA2 H 3.890 0.005 1 422 68 68 GLY C C 172.315 0.006 1 423 68 68 GLY CA C 44.616 0.041 1 424 68 68 GLY N N 112.441 0.058 1 425 69 69 PRO HA H 4.143 0.002 1 426 69 69 PRO C C 177.102 0.016 1 427 69 69 PRO CA C 63.469 0.036 1 428 69 69 PRO N N 133.862 0.017 1 429 70 70 PHE H H 8.255 0.005 1 430 70 70 PHE HA H 4.452 . 1 431 70 70 PHE HB2 H 3.035 . 2 432 70 70 PHE HB3 H 2.831 . 2 433 70 70 PHE C C 176.383 0.029 1 434 70 70 PHE CA C 57.707 0.043 1 435 70 70 PHE CB C 39.019 . 1 436 70 70 PHE N N 119.757 0.082 1 437 71 71 GLY H H 8.009 0.002 1 438 71 71 GLY HA2 H 3.697 . 1 439 71 71 GLY C C 174.182 0.007 1 440 71 71 GLY CA C 45.217 0.004 1 441 71 71 GLY N N 110.330 0.068 1 442 72 72 GLY H H 7.710 0.006 1 443 72 72 GLY HA3 H 3.868 . 1 444 72 72 GLY C C 171.322 . 1 445 72 72 GLY CA C 44.464 0.054 1 446 72 72 GLY N N 108.635 0.017 1 447 73 73 PRO HA H 4.321 . 1 448 73 73 PRO C C 176.945 0.02 1 449 73 73 PRO CA C 63.301 0.076 1 450 73 73 PRO CB C 32.177 . 1 451 73 73 PRO N N 134.243 0.006 1 452 74 74 GLN H H 8.381 0.004 1 453 74 74 GLN HA H 4.390 . 1 454 74 74 GLN HB2 H 1.897 . 2 455 74 74 GLN HB3 H 1.667 . 2 456 74 74 GLN HG2 H 2.179 . 1 457 74 74 GLN HG3 H 2.179 . 1 458 74 74 GLN HE21 H 7.338 0.004 1 459 74 74 GLN HE22 H 6.705 0.003 1 460 74 74 GLN C C 173.908 0.006 1 461 74 74 GLN CA C 53.411 . 1 462 74 74 GLN CB C 29.025 . 1 463 74 74 GLN N N 121.895 0.044 1 464 74 74 GLN NE2 N 113.172 0.036 1 465 75 75 PRO HA H 4.188 . 1 466 75 75 PRO C C 177.471 . 1 467 75 75 PRO CA C 63.471 . 1 468 75 75 PRO CB C 32.164 . 1 469 75 75 PRO N N 137.338 . 1 470 76 76 GLY H H 8.368 0.003 1 471 76 76 GLY HA2 H 3.731 . 1 472 76 76 GLY C C 173.805 . 1 473 76 76 GLY CA C 45.128 . 1 474 76 76 GLY N N 109.597 0.026 1 475 77 77 VAL H H 7.701 0.006 1 476 77 77 VAL HA H 4.207 . 1 477 77 77 VAL HB H 1.832 . 1 478 77 77 VAL HG1 H 0.711 . 1 479 77 77 VAL C C 174.351 . 1 480 77 77 VAL CA C 59.726 . 1 481 77 77 VAL CB C 32.600 . 1 482 77 77 VAL N N 120.665 0.069 1 483 78 78 PRO HA H 4.169 . 1 484 78 78 PRO C C 176.761 . 1 485 78 78 PRO CA C 63.000 . 1 486 78 78 PRO CB C 32.170 . 1 487 79 79 LEU H H 8.203 0.004 1 488 79 79 LEU HA H 4.049 . 1 489 79 79 LEU C C 177.994 0.001 1 490 79 79 LEU CA C 55.587 0.066 1 491 79 79 LEU CB C 42.255 0.119 1 492 79 79 LEU N N 122.546 0.022 1 493 80 80 GLY H H 8.203 0.002 1 494 80 80 GLY HA2 H 3.656 . 1 495 80 80 GLY C C 173.279 0.006 1 496 80 80 GLY CA C 45.045 0.042 1 497 80 80 GLY N N 109.336 0.027 1 498 81 81 TYR H H 7.741 0.013 1 499 81 81 TYR HA H 4.633 0.006 1 500 81 81 TYR HB2 H 2.697 . 1 501 81 81 TYR C C 173.915 0.041 1 502 81 81 TYR CA C 55.945 0.038 1 503 81 81 TYR CB C 40.222 . 1 504 81 81 TYR N N 120.958 0.057 1 505 82 82 PRO HA H 4.232 . 1 506 82 82 PRO C C 176.515 . 1 507 82 82 PRO CA C 62.987 . 1 508 82 82 PRO N N 137.589 . 1 509 83 83 ILE H H 8.009 0.008 1 510 83 83 ILE HA H 3.937 . 1 511 83 83 ILE HB H 1.596 . 1 512 83 83 ILE HG2 H 0.703 . 1 513 83 83 ILE C C 176.288 0.014 1 514 83 83 ILE CA C 61.113 0.025 1 515 83 83 ILE N N 121.328 0.119 1 516 84 84 LYS H H 8.224 0.02 1 517 84 84 LYS HA H 4.120 . 1 518 84 84 LYS HB2 H 1.519 . 1 519 84 84 LYS HG2 H 1.210 . 1 520 84 84 LYS C C 175.573 0.014 1 521 84 84 LYS CA C 55.851 0.018 1 522 84 84 LYS N N 125.572 0.065 1 523 85 85 ALA H H 8.172 0.005 1 524 85 85 ALA HA H 4.352 0.014 1 525 85 85 ALA HB H 1.131 . 1 526 85 85 ALA C C 175.314 0.031 1 527 85 85 ALA CA C 50.481 0.029 1 528 85 85 ALA CB C 18.257 . 1 529 85 85 ALA N N 127.216 0.069 1 530 86 86 PRO HA H 4.189 . 1 531 86 86 PRO C C 176.526 . 1 532 86 86 PRO CA C 62.822 0.022 1 533 86 86 PRO CB C 32.095 . 1 534 86 86 PRO N N 135.457 . 1 535 87 87 LYS H H 8.234 0.004 1 536 87 87 LYS HA H 4.062 . 1 537 87 87 LYS HB2 H 1.523 . 1 538 87 87 LYS HG2 H 1.212 . 1 539 87 87 LYS C C 176.385 0.015 1 540 87 87 LYS CA C 56.126 0.0 1 541 87 87 LYS CB C 33.093 0.14 1 542 87 87 LYS N N 121.754 0.052 1 543 88 88 LEU H H 8.132 0.003 1 544 88 88 LEU HA H 4.305 . 1 545 88 88 LEU HB2 H 1.359 . 1 546 88 88 LEU C C 175.257 . 1 547 88 88 LEU CA C 52.870 . 1 548 88 88 LEU CB C 41.761 . 1 549 88 88 LEU N N 124.765 0.047 1 550 89 89 PRO C C 177.623 . 1 551 89 89 PRO CA C 63.792 . 1 552 89 89 PRO CB C 31.834 . 1 553 90 90 GLY H H 8.137 0.003 1 554 90 90 GLY HA2 H 3.753 . 1 555 90 90 GLY C C 174.694 0.01 1 556 90 90 GLY CA C 45.421 0.023 1 557 90 90 GLY N N 109.874 0.019 1 558 91 91 GLY H H 8.056 0.002 1 559 91 91 GLY HA2 H 3.692 . 1 560 91 91 GLY C C 173.899 0.001 1 561 91 91 GLY CA C 45.254 0.01 1 562 91 91 GLY N N 108.593 0.034 1 563 92 92 TYR H H 7.924 0.003 1 564 92 92 TYR HA H 4.341 . 1 565 92 92 TYR HB2 H 2.796 . 1 566 92 92 TYR C C 176.286 0.012 1 567 92 92 TYR CA C 58.286 0.083 1 568 92 92 TYR CB C 38.848 . 1 569 92 92 TYR N N 119.685 0.035 1 570 93 93 GLY H H 8.206 0.003 1 571 93 93 GLY HA2 H 3.659 . 1 572 93 93 GLY C C 173.524 0.024 1 573 93 93 GLY CA C 45.089 0.048 1 574 93 93 GLY N N 110.453 0.054 1 575 94 94 LEU H H 7.815 0.003 1 576 94 94 LEU HA H 4.373 . 1 577 94 94 LEU HB2 H 1.366 . 1 578 94 94 LEU C C 175.518 . 1 579 94 94 LEU CA C 53.098 0.0 1 580 94 94 LEU CB C 41.612 . 1 581 94 94 LEU N N 122.403 0.05 1 582 95 95 PRO CA C 62.185 . 1 583 95 95 PRO CB C 32.753 . 1 584 96 96 TYR H H 7.741 0.0 1 585 96 96 TYR HA H 4.336 . 1 586 96 96 TYR HB2 H 2.729 . 1 587 96 96 TYR C C 175.954 0.041 1 588 96 96 TYR CA C 57.875 . 1 589 96 96 TYR CB C 38.787 . 1 590 96 96 TYR N N 119.640 0.007 1 591 97 97 THR H H 7.872 0.002 1 592 97 97 THR HA H 4.187 . 1 593 97 97 THR C C 174.290 . 1 594 97 97 THR CA C 61.461 0.012 1 595 97 97 THR N N 115.550 0.095 1 596 98 98 THR H H 7.944 0.003 1 597 98 98 THR HA H 4.110 . 1 598 98 98 THR C C 175.078 0.01 1 599 98 98 THR CA C 62.114 0.015 1 600 98 98 THR CB C 70.163 . 1 601 98 98 THR N N 115.413 0.078 1 602 99 99 GLY H H 8.214 0.004 1 603 99 99 GLY HA2 H 3.761 . 1 604 99 99 GLY C C 173.704 0.008 1 605 99 99 GLY CA C 45.258 0.001 1 606 99 99 GLY N N 111.197 0.038 1 607 100 100 LYS H H 7.967 0.002 1 608 100 100 LYS HA H 4.112 . 1 609 100 100 LYS HB2 H 1.511 . 1 610 100 100 LYS HG2 H 1.189 . 1 611 100 100 LYS C C 176.339 0.002 1 612 100 100 LYS CA C 55.974 . 1 613 100 100 LYS CB C 33.148 0.151 1 614 100 100 LYS N N 120.676 0.033 1 615 101 101 LEU H H 8.154 0.002 1 616 101 101 LEU HA H 4.416 . 1 617 101 101 LEU HB2 H 1.357 . 1 618 101 101 LEU C C 175.262 . 1 619 101 101 LEU CA C 52.770 . 1 620 101 101 LEU CB C 41.710 . 1 621 101 101 LEU N N 125.120 0.025 1 622 102 102 PRO HA H 4.195 . 1 623 102 102 PRO C C 176.215 . 1 624 102 102 PRO CA C 62.986 0.109 1 625 102 102 PRO CB C 31.744 . 1 626 103 103 TYR H H 8.012 0.003 1 627 103 103 TYR HA H 4.404 . 1 628 103 103 TYR HB2 H 2.796 . 1 629 103 103 TYR C C 176.328 0.059 1 630 103 103 TYR CA C 58.513 . 1 631 103 103 TYR CB C 38.643 . 1 632 103 103 TYR N N 120.218 0.06 1 633 104 104 GLY H H 8.020 0.005 1 634 104 104 GLY HA2 H 3.425 . 2 635 104 104 GLY HA3 H 3.637 . 2 636 104 104 GLY C C 173.595 0.009 1 637 104 104 GLY CA C 45.098 . 1 638 104 104 GLY N N 111.215 0.058 1 639 105 105 TYR H H 7.733 0.001 1 640 105 105 TYR HA H 4.336 . 1 641 105 105 TYR HB2 H 2.729 . 1 642 105 105 TYR C C 175.949 0.008 1 643 105 105 TYR CA C 58.071 0.034 1 644 105 105 TYR CB C 39.286 . 1 645 105 105 TYR N N 119.477 0.048 1 646 106 106 GLY H H 8.081 0.003 1 647 106 106 GLY HA2 H 3.849 0.006 1 648 106 106 GLY C C 171.889 . 1 649 106 106 GLY CA C 44.584 0.008 1 650 106 106 GLY N N 110.231 0.037 1 651 107 107 PRO HA H 4.210 . 1 652 107 107 PRO C C 177.906 . 1 653 107 107 PRO CA C 63.797 0.003 1 654 107 107 PRO CB C 32.011 . 1 655 107 107 PRO N N 134.462 0.05 1 656 108 108 GLY H H 8.477 0.002 1 657 108 108 GLY HA2 H 3.736 . 1 658 108 108 GLY C C 174.800 0.013 1 659 108 108 GLY CA C 45.316 0.017 1 660 108 108 GLY N N 109.674 0.026 1 661 109 109 GLY H H 8.005 0.003 1 662 109 109 GLY HA2 H 3.715 . 1 663 109 109 GLY C C 174.137 0.014 1 664 109 109 GLY CA C 45.015 . 1 665 109 109 GLY N N 108.586 0.007 1 666 110 110 VAL H H 7.801 0.001 1 667 110 110 VAL HA H 3.823 . 1 668 110 110 VAL HB H 1.819 . 1 669 110 110 VAL HG1 H 0.700 . 1 670 110 110 VAL C C 176.118 0.042 1 671 110 110 VAL CA C 62.247 . 1 672 110 110 VAL CB C 32.623 . 1 673 110 110 VAL N N 119.270 0.005 1 674 111 111 ALA H H 8.283 0.001 1 675 111 111 ALA HA H 4.046 0.018 1 676 111 111 ALA HB H 1.144 . 1 677 111 111 ALA C C 178.365 0.011 1 678 111 111 ALA CA C 52.894 0.007 1 679 111 111 ALA CB C 19.006 . 1 680 111 111 ALA N N 127.370 0.063 1 681 112 112 GLY H H 8.088 0.002 1 682 112 112 GLY HA2 H 3.715 . 1 683 112 112 GLY C C 174.059 0.004 1 684 112 112 GLY CA C 45.281 . 1 685 112 112 GLY N N 108.482 0.064 1 686 113 113 ALA H H 7.926 0.004 1 687 113 113 ALA HA H 4.080 . 1 688 113 113 ALA HB H 1.140 . 1 689 113 113 ALA C C 177.774 0.008 1 690 113 113 ALA CA C 52.690 0.001 1 691 113 113 ALA CB C 19.377 . 1 692 113 113 ALA N N 123.727 0.03 1 693 114 114 ALA H H 8.140 0.002 1 694 114 114 ALA HA H 4.057 0.014 1 695 114 114 ALA HB H 1.169 . 1 696 114 114 ALA C C 178.402 0.023 1 697 114 114 ALA CA C 52.843 0.023 1 698 114 114 ALA CB C 19.072 . 1 699 114 114 ALA N N 122.758 0.04 1 700 115 115 GLY H H 8.096 0.001 1 701 115 115 GLY HA2 H 3.704 . 1 702 115 115 GLY C C 174.261 0.018 1 703 115 115 GLY CA C 45.319 . 1 704 115 115 GLY N N 107.881 0.034 1 705 116 116 LYS H H 7.947 0.002 1 706 116 116 LYS HA H 4.102 0.006 1 707 116 116 LYS HB2 H 1.540 . 1 708 116 116 LYS HG2 H 1.199 . 1 709 116 116 LYS C C 176.509 0.026 1 710 116 116 LYS CA C 56.226 0.02 1 711 116 116 LYS CB C 33.130 0.012 1 712 116 116 LYS N N 120.901 0.029 1 713 117 117 ALA H H 8.174 0.003 1 714 117 117 ALA HA H 4.079 0.015 1 715 117 117 ALA HB H 1.155 . 1 716 117 117 ALA C C 178.071 0.029 1 717 117 117 ALA CA C 52.849 0.029 1 718 117 117 ALA CB C 19.152 . 1 719 117 117 ALA N N 124.910 0.047 1 720 118 118 GLY H H 8.111 0.001 1 721 118 118 GLY HA2 H 3.664 . 1 722 118 118 GLY C C 173.428 0.02 1 723 118 118 GLY CA C 44.962 0.019 1 724 118 118 GLY N N 107.879 0.03 1 725 119 119 TYR H H 7.819 0.001 1 726 119 119 TYR HA H 4.593 0.007 1 727 119 119 TYR HB2 H 2.648 . 2 728 119 119 TYR HB3 H 2.856 . 2 729 119 119 TYR C C 174.080 . 1 730 119 119 TYR CA C 55.979 0.025 1 731 119 119 TYR CB C 38.199 . 1 732 119 119 TYR N N 120.897 0.03 1 733 120 120 PRO HA H 4.344 0.001 1 734 120 120 PRO C C 177.131 . 1 735 120 120 PRO CA C 63.246 0.011 1 736 120 120 PRO CB C 32.135 . 1 737 120 120 PRO N N 137.513 0.073 1 738 121 121 THR H H 8.175 0.016 1 739 121 121 THR HA H 4.146 0.002 1 740 121 121 THR HG2 H 1.063 . 1 741 121 121 THR C C 175.286 0.044 1 742 121 121 THR CA C 62.052 0.038 1 743 121 121 THR CB C 70.092 . 1 744 121 121 THR N N 114.583 0.069 1 745 122 122 GLY H H 8.326 0.003 1 746 122 122 GLY HA2 H 3.843 0.011 1 747 122 122 GLY C C 173.655 0.003 1 748 122 122 GLY CA C 45.464 0.042 1 749 122 122 GLY N N 111.687 0.052 1 750 123 123 THR H H 7.605 0.004 1 751 123 123 THR HA H 3.979 . 1 752 123 123 THR HG2 H 0.950 . 1 753 123 123 THR C C 179.388 . 1 754 123 123 THR CA C 63.277 . 1 755 123 123 THR CB C 70.771 . 1 756 123 123 THR N N 118.538 0.026 1 stop_ save_