data_19357 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N chemical shift assignments for the Met66 prodomain region of BDNF ; _BMRB_accession_number 19357 _BMRB_flat_file_name bmr19357.str _Entry_type original _Submission_date 2013-07-10 _Accession_date 2013-07-10 _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 Bracken Clay . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 "13C chemical shifts" 264 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19358 'Val66 prodomain region of BDNF' stop_ _Original_release_date 2014-02-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Val66Met polymorphism of BDNF alters prodomain structure to induce neuronal growth cone retraction.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24048383 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Anastasia Agustin . . 2 Deinhardt Katrin . . 3 Chao Moses V. . 4 Will Nathan E. . 5 Irmady Krithi . . 6 Lee Francis S. . 7 Hempstead Barbara L. . 8 Bracken Clay . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 4 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2490 _Page_last 2490 _Year 2013 _Details . loop_ _Keyword BDNF V66M stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Met66 BDNF Prodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Met66 BDNF Prodomain' $bdnf_prodomain_met66 stop_ _System_molecular_weight 10201 _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bdnf_prodomain_met66 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bdnf_prodomain_met66 _Molecular_mass 10201.4 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MEANIRGQGGLAYPGVRTHG TLESVNGPKAGSRGLTSLAD TFEHMIEELLDEDQKVRPNE ENNKDADLYTSRVMLSSQVP LEPPLLFLLEEY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 22 MET 2 23 GLU 3 24 ALA 4 25 ASN 5 26 ILE 6 27 ARG 7 28 GLY 8 29 GLN 9 30 GLY 10 31 GLY 11 32 LEU 12 33 ALA 13 34 TYR 14 35 PRO 15 36 GLY 16 37 VAL 17 38 ARG 18 39 THR 19 40 HIS 20 41 GLY 21 42 THR 22 43 LEU 23 44 GLU 24 45 SER 25 46 VAL 26 47 ASN 27 48 GLY 28 49 PRO 29 50 LYS 30 51 ALA 31 52 GLY 32 53 SER 33 54 ARG 34 55 GLY 35 56 LEU 36 57 THR 37 58 SER 38 59 LEU 39 60 ALA 40 61 ASP 41 62 THR 42 63 PHE 43 64 GLU 44 65 HIS 45 66 MET 46 67 ILE 47 68 GLU 48 69 GLU 49 70 LEU 50 71 LEU 51 72 ASP 52 73 GLU 53 74 ASP 54 75 GLN 55 76 LYS 56 77 VAL 57 78 ARG 58 79 PRO 59 80 ASN 60 81 GLU 61 82 GLU 62 83 ASN 63 84 ASN 64 85 LYS 65 86 ASP 66 87 ALA 67 88 ASP 68 89 LEU 69 90 TYR 70 91 THR 71 92 SER 72 93 ARG 73 94 VAL 74 95 MET 75 96 LEU 76 97 SER 77 98 SER 78 99 GLN 79 100 VAL 80 101 PRO 81 102 LEU 82 103 GLU 83 104 PRO 84 105 PRO 85 106 LEU 86 107 LEU 87 108 PHE 88 109 LEU 89 110 LEU 90 111 GLU 91 112 GLU 92 113 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19358 bdnf_prodomain_Val66 100.00 92 98.91 100.00 2.29e-58 DBJ BAF82452 "unnamed protein product [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 DBJ BAF82542 "unnamed protein product [Homo sapiens]" 98.91 255 98.90 100.00 3.65e-57 DBJ BAG73983 "brain-derived neurotrophic factor [synthetic construct]" 98.91 247 98.90 100.00 2.94e-57 EMBL CAA42761 "brain-derived neurotrophic factor [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 EMBL CAA62632 "BDNF [Homo sapiens]" 98.91 247 97.80 98.90 2.17e-56 GB AAA51820 "brain-derived neurotrophic factor [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 GB AAA69805 "brain-derived neurotrophic factor precursor [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 GB AAA96140 "brain-derived neurotrophic factor [Homo sapiens]" 98.91 247 100.00 100.00 5.61e-58 GB AAG47511 "brain-derived neurotrophic factor, partial [Macaca mulatta]" 98.91 186 98.90 100.00 3.38e-57 GB AAG47512 "brain-derived neurotrophic factor, partial [Nomascus concolor]" 98.91 186 97.80 100.00 5.82e-57 REF NP_001012443 "brain-derived neurotrophic factor precursor [Pan troglodytes]" 98.91 247 98.90 100.00 2.94e-57 REF NP_001137277 "brain-derived neurotrophic factor isoform a preproprotein [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 REF NP_001137278 "brain-derived neurotrophic factor isoform a preproprotein [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 REF NP_001137279 "brain-derived neurotrophic factor isoform a preproprotein [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 REF NP_001137280 "brain-derived neurotrophic factor isoform a preproprotein [Homo sapiens]" 98.91 247 98.90 100.00 2.94e-57 SP P23560 "RecName: Full=Brain-derived neurotrophic factor; Short=BDNF; AltName: Full=Abrineurin; Flags: Precursor" 98.91 247 98.90 100.00 2.94e-57 SP Q5IS78 "RecName: Full=Brain-derived neurotrophic factor; Short=BDNF; Flags: Precursor" 98.91 247 98.90 100.00 2.94e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $bdnf_prodomain_met66 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 $bdnf_prodomain_met66 'recombinant technology' . Escherichia coli . pET28 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 $bdnf_prodomain_met66 0.1-0.5 mM '[U-95% 13C; U-95% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'equipped with cold probe' 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 150 . mM pH 6.8 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'backbone chemical shift assignments for Val66 prodomain isoform of BDNF' 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 _Reference_correction_type DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 none DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 none DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 none 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 CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HN(CO)CA' 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 'Met66 BDNF Prodomain' _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 22 1 MET C C 176.300 . . 2 22 1 MET CA C 55.760 . . 3 22 1 MET CB C 32.600 . . 4 23 2 GLU H H 8.681 . . 5 23 2 GLU C C 176.400 . . 6 23 2 GLU CA C 56.990 . . 7 23 2 GLU CB C 29.980 . . 8 23 2 GLU N N 122.600 . . 9 24 3 ALA H H 8.421 . . 10 24 3 ALA C C 177.700 . . 11 24 3 ALA CA C 52.740 . . 12 24 3 ALA CB C 19.190 . . 13 24 3 ALA N N 124.800 . . 14 25 4 ASN H H 8.452 . . 15 25 4 ASN C C 175.500 . . 16 25 4 ASN CA C 53.300 . . 17 25 4 ASN CB C 38.670 . . 18 25 4 ASN N N 118.000 . . 19 26 5 ILE H H 8.157 . . 20 26 5 ILE C C 176.600 . . 21 26 5 ILE CA C 61.430 . . 22 26 5 ILE CB C 38.610 . . 23 26 5 ILE N N 121.200 . . 24 27 6 ARG H H 8.477 . . 25 27 6 ARG C C 177.100 . . 26 27 6 ARG CA C 56.520 . . 27 27 6 ARG CB C 30.560 . . 28 27 6 ARG N N 124.700 . . 29 28 7 GLY H H 8.462 . . 30 28 7 GLY C C 174.400 . . 31 28 7 GLY CA C 45.310 . . 32 28 7 GLY N N 110.100 . . 33 29 8 GLN H H 8.382 . . 34 29 8 GLN C C 176.800 . . 35 29 8 GLN CA C 55.920 . . 36 29 8 GLN CB C 29.390 . . 37 29 8 GLN N N 119.900 . . 38 30 9 GLY H H 8.644 . . 39 30 9 GLY C C 174.800 . . 40 30 9 GLY CA C 45.430 . . 41 30 9 GLY N N 110.300 . . 42 31 10 GLY H H 8.363 . . 43 31 10 GLY C C 174.100 . . 44 31 10 GLY CA C 45.190 . . 45 31 10 GLY N N 108.800 . . 46 32 11 LEU H H 8.115 . . 47 32 11 LEU C C 177.000 . . 48 32 11 LEU CA C 54.930 . . 49 32 11 LEU CB C 42.440 . . 50 32 11 LEU N N 121.600 . . 51 33 12 ALA H H 8.282 . . 52 33 12 ALA C C 177.000 . . 53 33 12 ALA CA C 52.180 . . 54 33 12 ALA CB C 19.320 . . 55 33 12 ALA N N 124.500 . . 56 34 13 TYR H H 8.177 . . 57 34 13 TYR C C 174.200 . . 58 34 13 TYR CA C 55.580 . . 59 34 13 TYR CB C 38.290 . . 60 34 13 TYR N N 120.600 . . 61 35 14 PRO C C 177.400 . . 62 35 14 PRO CA C 63.440 . . 63 35 14 PRO CB C 31.930 . . 64 36 15 GLY H H 8.115 . . 65 36 15 GLY C C 173.900 . . 66 36 15 GLY CA C 45.090 . . 67 36 15 GLY N N 109.000 . . 68 37 16 VAL H H 8.066 . . 69 37 16 VAL C C 176.200 . . 70 37 16 VAL CA C 62.270 . . 71 37 16 VAL CB C 32.760 . . 72 37 16 VAL N N 119.800 . . 73 38 17 ARG H H 8.621 . . 74 38 17 ARG C C 176.500 . . 75 38 17 ARG CA C 55.880 . . 76 38 17 ARG CB C 30.840 . . 77 38 17 ARG N N 125.500 . . 78 39 18 THR H H 8.323 . . 79 39 18 THR C C 174.400 . . 80 39 18 THR CA C 61.680 . . 81 39 18 THR CB C 69.780 . . 82 39 18 THR N N 115.900 . . 83 40 19 HIS H H 8.554 . . 84 40 19 HIS C C 175.600 . . 85 40 19 HIS CA C 56.320 . . 86 40 19 HIS CB C 30.610 . . 87 40 19 HIS N N 121.600 . . 88 41 20 GLY H H 8.593 . . 89 41 20 GLY C C 174.300 . . 90 41 20 GLY CA C 45.220 . . 91 41 20 GLY N N 110.600 . . 92 42 21 THR H H 8.236 . . 93 42 21 THR C C 174.800 . . 94 42 21 THR CA C 61.940 . . 95 42 21 THR CB C 69.890 . . 96 42 21 THR N N 114.300 . . 97 43 22 LEU H H 8.514 . . 98 43 22 LEU C C 177.500 . . 99 43 22 LEU CA C 55.390 . . 100 43 22 LEU CB C 42.170 . . 101 43 22 LEU N N 124.700 . . 102 44 23 GLU H H 8.503 . . 103 44 23 GLU C C 176.700 . . 104 44 23 GLU CA C 56.730 . . 105 44 23 GLU CB C 30.190 . . 106 44 23 GLU N N 121.900 . . 107 45 24 SER H H 8.407 . . 108 45 24 SER C C 175.000 . . 109 45 24 SER CA C 58.270 . . 110 45 24 SER CB C 63.710 . . 111 45 24 SER N N 117.000 . . 112 46 25 VAL H H 8.257 . . 113 46 25 VAL C C 176.100 . . 114 46 25 VAL CA C 62.660 . . 115 46 25 VAL CB C 32.500 . . 116 46 25 VAL N N 121.800 . . 117 47 26 ASN H H 8.514 . . 118 47 26 ASN C C 175.300 . . 119 47 26 ASN CA C 53.110 . . 120 47 26 ASN CB C 39.200 . . 121 47 26 ASN N N 121.200 . . 122 48 27 GLY H H 8.168 . . 123 48 27 GLY CA C 44.720 . . 124 48 27 GLY N N 109.400 . . 125 49 28 PRO C C 177.400 . . 126 49 28 PRO CA C 63.120 . . 127 49 28 PRO CB C 32.310 . . 128 50 29 LYS H H 8.576 . . 129 50 29 LYS C C 176.700 . . 130 50 29 LYS CA C 56.060 . . 131 50 29 LYS CB C 32.950 . . 132 50 29 LYS N N 121.800 . . 133 51 30 ALA H H 8.471 . . 134 51 30 ALA C C 178.400 . . 135 51 30 ALA CA C 52.860 . . 136 51 30 ALA CB C 19.120 . . 137 51 30 ALA N N 125.700 . . 138 52 31 GLY H H 8.537 . . 139 52 31 GLY C C 174.500 . . 140 52 31 GLY CA C 45.240 . . 141 52 31 GLY N N 108.800 . . 142 53 32 SER H H 8.312 . . 143 53 32 SER C C 174.900 . . 144 53 32 SER CA C 58.540 . . 145 53 32 SER CB C 63.860 . . 146 53 32 SER N N 115.900 . . 147 54 33 ARG H H 8.583 . . 148 54 33 ARG C C 176.900 . . 149 54 33 ARG CA C 56.410 . . 150 54 33 ARG CB C 30.570 . . 151 54 33 ARG N N 122.900 . . 152 55 34 GLY H H 8.481 . . 153 55 34 GLY C C 174.200 . . 154 55 34 GLY CA C 45.230 . . 155 55 34 GLY N N 109.700 . . 156 56 35 LEU H H 8.276 . . 157 56 35 LEU C C 178.000 . . 158 56 35 LEU CA C 55.310 . . 159 56 35 LEU CB C 42.360 . . 160 56 35 LEU N N 121.700 . . 161 57 36 THR H H 8.280 . . 162 57 36 THR C C 174.600 . . 163 57 36 THR CA C 61.880 . . 164 57 36 THR CB C 69.810 . . 165 57 36 THR N N 114.700 . . 166 58 37 SER H H 8.431 . . 167 58 37 SER C C 174.700 . . 168 58 37 SER CA C 58.120 . . 169 58 37 SER CB C 63.860 . . 170 58 37 SER N N 118.300 . . 171 59 38 LEU H H 8.420 . . 172 59 38 LEU C C 177.500 . . 173 59 38 LEU CA C 55.440 . . 174 59 38 LEU CB C 42.150 . . 175 59 38 LEU N N 124.500 . . 176 60 39 ALA H H 8.281 . . 177 60 39 ALA C C 177.700 . . 178 60 39 ALA CA C 52.750 . . 179 60 39 ALA CB C 19.180 . . 180 60 39 ALA N N 123.900 . . 181 61 40 ASP H H 8.265 . . 182 61 40 ASP C C 176.600 . . 183 61 40 ASP CA C 54.530 . . 184 61 40 ASP CB C 41.100 . . 185 61 40 ASP N N 119.400 . . 186 62 41 THR H H 8.001 . . 187 62 41 THR C C 174.500 . . 188 62 41 THR CA C 61.920 . . 189 62 41 THR CB C 69.760 . . 190 62 41 THR N N 113.300 . . 191 63 42 PHE H H 8.255 . . 192 63 42 PHE C C 175.900 . . 193 63 42 PHE CA C 58.040 . . 194 63 42 PHE CB C 39.390 . . 195 63 42 PHE N N 121.900 . . 196 64 43 GLU H H 8.394 . . 197 64 43 GLU C C 176.200 . . 198 64 43 GLU CA C 56.890 . . 199 64 43 GLU CB C 30.150 . . 200 64 43 GLU N N 121.800 . . 201 65 44 HIS H H 8.400 . . 202 65 44 HIS C C 174.800 . . 203 65 44 HIS CA C 55.720 . . 204 65 44 HIS CB C 29.910 . . 205 65 44 HIS N N 119.600 . . 206 66 45 MET H H 8.426 . . 207 66 45 MET C C 176.300 . . 208 66 45 MET CA C 55.690 . . 209 66 45 MET CB C 32.770 . . 210 66 45 MET N N 122.300 . . 211 67 46 ILE H H 8.283 . . 212 67 46 ILE C C 176.400 . . 213 67 46 ILE CA C 61.340 . . 214 67 46 ILE CB C 38.560 . . 215 67 46 ILE N N 122.500 . . 216 68 47 GLU H H 8.527 . . 217 68 47 GLU C C 176.400 . . 218 68 47 GLU CA C 56.740 . . 219 68 47 GLU CB C 30.330 . . 220 68 47 GLU N N 125.200 . . 221 69 48 GLU H H 8.459 . . 222 69 48 GLU C C 176.200 . . 223 69 48 GLU CA C 56.550 . . 224 69 48 GLU CB C 30.370 . . 225 69 48 GLU N N 122.500 . . 226 70 49 LEU H H 8.367 . . 227 70 49 LEU C C 177.200 . . 228 70 49 LEU CA C 54.930 . . 229 70 49 LEU CB C 42.260 . . 230 70 49 LEU N N 123.800 . . 231 71 50 LEU H H 8.349 . . 232 71 50 LEU C C 177.200 . . 233 71 50 LEU CA C 54.880 . . 234 71 50 LEU CB C 42.460 . . 235 71 50 LEU N N 123.700 . . 236 72 51 ASP H H 8.440 . . 237 72 51 ASP C C 176.900 . . 238 72 51 ASP CA C 54.300 . . 239 72 51 ASP CB C 41.200 . . 240 72 51 ASP N N 121.800 . . 241 73 52 GLU H H 8.571 . . 242 73 52 GLU C C 176.900 . . 243 73 52 GLU CA C 57.420 . . 244 73 52 GLU CB C 30.190 . . 245 73 52 GLU N N 121.500 . . 246 74 53 ASP H H 8.450 . . 247 74 53 ASP C C 176.600 . . 248 74 53 ASP CA C 54.840 . . 249 74 53 ASP CB C 40.920 . . 250 74 53 ASP N N 120.300 . . 251 75 54 GLN H H 8.213 . . 252 75 54 GLN C C 176.100 . . 253 75 54 GLN CA C 55.920 . . 254 75 54 GLN CB C 29.090 . . 255 75 54 GLN N N 119.700 . . 256 76 55 LYS H H 8.184 . . 257 76 55 LYS C C 176.700 . . 258 76 55 LYS CA C 56.500 . . 259 76 55 LYS CB C 33.010 . . 260 76 55 LYS N N 121.600 . . 261 77 56 VAL H H 8.179 . . 262 77 56 VAL C C 176.000 . . 263 77 56 VAL CA C 62.210 . . 264 77 56 VAL CB C 32.590 . . 265 77 56 VAL N N 121.300 . . 266 78 57 ARG H H 8.582 . . 267 78 57 ARG C C 174.200 . . 268 78 57 ARG CA C 53.810 . . 269 78 57 ARG CB C 30.110 . . 270 78 57 ARG N N 127.000 . . 271 79 58 PRO C C 176.800 . . 272 79 58 PRO CA C 63.100 . . 273 79 58 PRO CB C 32.170 . . 274 80 59 ASN H H 8.687 . . 275 80 59 ASN C C 175.500 . . 276 80 59 ASN CA C 53.520 . . 277 80 59 ASN CB C 38.730 . . 278 80 59 ASN N N 119.100 . . 279 81 60 GLU H H 8.521 . . 280 81 60 GLU C C 176.100 . . 281 81 60 GLU CA C 56.770 . . 282 81 60 GLU CB C 30.290 . . 283 81 60 GLU N N 121.500 . . 284 82 61 GLU H H 8.505 . . 285 82 61 GLU C C 176.500 . . 286 82 61 GLU CA C 56.800 . . 287 82 61 GLU CB C 30.170 . . 288 82 61 GLU N N 121.500 . . 289 83 62 ASN H H 8.500 . . 290 83 62 ASN C C 175.000 . . 291 83 62 ASN CA C 53.240 . . 292 83 62 ASN CB C 38.870 . . 293 83 62 ASN N N 119.400 . . 294 84 63 ASN H H 8.456 . . 295 84 63 ASN C C 175.600 . . 296 84 63 ASN CA C 53.310 . . 297 84 63 ASN CB C 38.750 . . 298 84 63 ASN N N 119.600 . . 299 85 64 LYS H H 8.410 . . 300 85 64 LYS C C 176.800 . . 301 85 64 LYS CA C 56.850 . . 302 85 64 LYS CB C 32.670 . . 303 85 64 LYS N N 122.100 . . 304 86 65 ASP H H 8.397 . . 305 86 65 ASP C C 176.500 . . 306 86 65 ASP CA C 54.800 . . 307 86 65 ASP CB C 40.870 . . 308 86 65 ASP N N 121.000 . . 309 87 66 ALA H H 8.172 . . 310 87 66 ALA C C 178.100 . . 311 87 66 ALA CA C 53.230 . . 312 87 66 ALA CB C 19.110 . . 313 87 66 ALA N N 123.900 . . 314 88 67 ASP H H 8.355 . . 315 88 67 ASP C C 176.800 . . 316 88 67 ASP CA C 54.670 . . 317 88 67 ASP CB C 40.830 . . 318 88 67 ASP N N 118.900 . . 319 89 68 LEU H H 8.020 . . 320 89 68 LEU C C 177.800 . . 321 89 68 LEU CA C 55.820 . . 322 89 68 LEU CB C 42.140 . . 323 89 68 LEU N N 121.700 . . 324 90 69 TYR H H 8.196 . . 325 90 69 TYR C C 176.600 . . 326 90 69 TYR CA C 58.530 . . 327 90 69 TYR CB C 38.410 . . 328 90 69 TYR N N 119.600 . . 329 91 70 THR H H 7.990 . . 330 91 70 THR C C 174.800 . . 331 91 70 THR CA C 62.480 . . 332 91 70 THR CB C 69.550 . . 333 91 70 THR N N 115.200 . . 334 92 71 SER H H 8.297 . . 335 92 71 SER C C 174.700 . . 336 92 71 SER CA C 58.700 . . 337 92 71 SER CB C 63.550 . . 338 92 71 SER N N 117.900 . . 339 93 72 ARG H H 8.297 . . 340 93 72 ARG C C 176.600 . . 341 93 72 ARG CA C 56.510 . . 342 93 72 ARG CB C 30.670 . . 343 93 72 ARG N N 123.100 . . 344 94 73 VAL H H 8.159 . . 345 94 73 VAL C C 176.400 . . 346 94 73 VAL CA C 62.850 . . 347 94 73 VAL CB C 32.610 . . 348 94 73 VAL N N 121.400 . . 349 95 74 MET H H 8.475 . . 350 95 74 MET C C 176.400 . . 351 95 74 MET CA C 55.280 . . 352 95 74 MET CB C 32.610 . . 353 95 74 MET N N 124.400 . . 354 96 75 LEU H H 8.378 . . 355 96 75 LEU C C 177.800 . . 356 96 75 LEU CA C 55.350 . . 357 96 75 LEU CB C 42.340 . . 358 96 75 LEU N N 123.900 . . 359 97 76 SER H H 8.411 . . 360 97 76 SER C C 174.800 . . 361 97 76 SER CA C 58.560 . . 362 97 76 SER CB C 63.660 . . 363 97 76 SER N N 116.500 . . 364 98 77 SER H H 8.341 . . 365 98 77 SER C C 174.500 . . 366 98 77 SER CA C 58.390 . . 367 98 77 SER CB C 63.650 . . 368 98 77 SER N N 117.400 . . 369 99 78 GLN H H 8.389 . . 370 99 78 GLN C C 175.800 . . 371 99 78 GLN CA C 55.640 . . 372 99 78 GLN CB C 29.480 . . 373 99 78 GLN N N 122.200 . . 374 100 79 VAL H H 8.205 . . 375 100 79 VAL C C 174.400 . . 376 100 79 VAL CA C 60.040 . . 377 100 79 VAL CB C 32.440 . . 378 100 79 VAL N N 123.300 . . 379 101 80 PRO C C 176.700 . . 380 101 80 PRO CA C 62.930 . . 381 101 80 PRO CB C 32.120 . . 382 102 81 LEU H H 8.441 . . 383 102 81 LEU C C 177.400 . . 384 102 81 LEU CA C 55.070 . . 385 102 81 LEU CB C 42.380 . . 386 102 81 LEU N N 123.100 . . 387 103 82 GLU H H 8.399 . . 388 103 82 GLU C C 173.900 . . 389 103 82 GLU CA C 54.020 . . 390 103 82 GLU CB C 29.740 . . 391 103 82 GLU N N 123.300 . . 392 105 84 PRO C C 176.700 . . 393 105 84 PRO CA C 62.690 . . 394 105 84 PRO CB C 32.060 . . 395 106 85 LEU H H 8.336 . . 396 106 85 LEU C C 177.100 . . 397 106 85 LEU CA C 55.060 . . 398 106 85 LEU CB C 42.270 . . 399 106 85 LEU N N 122.400 . . 400 107 86 LEU H H 8.193 . . 401 107 86 LEU C C 176.900 . . 402 107 86 LEU CA C 54.900 . . 403 107 86 LEU CB C 42.510 . . 404 107 86 LEU N N 123.200 . . 405 108 87 PHE H H 8.203 . . 406 108 87 PHE C C 175.100 . . 407 108 87 PHE CA C 57.330 . . 408 108 87 PHE CB C 39.590 . . 409 108 87 PHE N N 121.000 . . 410 109 88 LEU H H 8.210 . . 411 109 88 LEU C C 176.700 . . 412 109 88 LEU CA C 54.790 . . 413 109 88 LEU CB C 42.480 . . 414 109 88 LEU N N 124.200 . . 415 110 89 LEU H H 8.237 . . 416 110 89 LEU C C 177.100 . . 417 110 89 LEU CA C 54.960 . . 418 110 89 LEU CB C 42.440 . . 419 110 89 LEU N N 123.600 . . 420 111 90 GLU H H 8.396 . . 421 111 90 GLU C C 175.900 . . 422 111 90 GLU CA C 56.300 . . 423 111 90 GLU CB C 30.470 . . 424 111 90 GLU N N 122.100 . . 425 112 91 GLU H H 8.320 . . 426 112 91 GLU C C 175.000 . . 427 112 91 GLU CA C 56.140 . . 428 112 91 GLU CB C 30.760 . . 429 112 91 GLU N N 122.200 . . 430 113 92 TYR H H 7.826 . . 431 113 92 TYR C C 174.800 . . 432 113 92 TYR CA C 59.120 . . 433 113 92 TYR CB C 39.500 . . 434 113 92 TYR N N 126.200 . . stop_ save_