data_15548 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of stefin B monomer ; _BMRB_accession_number 15548 _BMRB_flat_file_name bmr15548.str _Entry_type original _Submission_date 2007-11-08 _Accession_date 2007-11-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; stefin B (cystatin B) ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgan Gareth J. . 2 Hounslow Andrea M. . 3 Waltho Jonathan P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "13C chemical shifts" 283 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2007-12-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Exclusion of the native alpha-helix from the amyloid fibrils of a mixed alpha/beta protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18021806 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgan Gareth J. . 2 Giannini Silva . . 3 Hounslow Andrea M. . 4 Craven C Jeremy . 5 Zerovnik Eva . . 6 Turk Vito . . 7 Waltho Jonathan P. . 8 Staniforth Rosemary A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 375 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 487 _Page_last 498 _Year 2007 _Details . loop_ _Keyword amyloid cystatin 'fibril structure' 'H-D exchange' neurodegeneration stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'stefin B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'stefin B' $stefin_B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details Monomer save_ ######################## # Monomeric polymers # ######################## save_stefin_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common stefin_B _Molecular_mass 11124 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MMSGAPSATQPATAETQHIA DQVRSQLEEKENKKFPVFKA VSFKSQVVAGTNYFIKVHVG DEDFVHLRVFQSLPHENKPL TLSNYQTNKAKHDELTYF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 SER 4 GLY 5 ALA 6 PRO 7 SER 8 ALA 9 THR 10 GLN 11 PRO 12 ALA 13 THR 14 ALA 15 GLU 16 THR 17 GLN 18 HIS 19 ILE 20 ALA 21 ASP 22 GLN 23 VAL 24 ARG 25 SER 26 GLN 27 LEU 28 GLU 29 GLU 30 LYS 31 GLU 32 ASN 33 LYS 34 LYS 35 PHE 36 PRO 37 VAL 38 PHE 39 LYS 40 ALA 41 VAL 42 SER 43 PHE 44 LYS 45 SER 46 GLN 47 VAL 48 VAL 49 ALA 50 GLY 51 THR 52 ASN 53 TYR 54 PHE 55 ILE 56 LYS 57 VAL 58 HIS 59 VAL 60 GLY 61 ASP 62 GLU 63 ASP 64 PHE 65 VAL 66 HIS 67 LEU 68 ARG 69 VAL 70 PHE 71 GLN 72 SER 73 LEU 74 PRO 75 HIS 76 GLU 77 ASN 78 LYS 79 PRO 80 LEU 81 THR 82 LEU 83 SER 84 ASN 85 TYR 86 GLN 87 THR 88 ASN 89 LYS 90 ALA 91 LYS 92 HIS 93 ASP 94 GLU 95 LEU 96 THR 97 TYR 98 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 PDB 1STF "The Refined 2.4 Angstroms X-Ray Crystal Structure Of Recombinant Human Stefin B In Complex With The Cysteine Proteinase Papain:" 100.00 98 98.98 98.98 6.36e-64 PDB 2OCT "Stefin B (Cystatin B) Tetramer" 100.00 98 97.96 97.96 7.57e-63 PDB 4N6V "Partial Rotational Order Disorder Structure Of Human Stefin B" 92.86 91 100.00 100.00 5.70e-59 DBJ BAA95541 "cystatin B (liver thiol proteinase inhibitor) [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 DBJ BAC20304 "cystatin B [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 DBJ BAC20305 "cystatin B [Pan troglodytes]" 100.00 98 97.96 98.98 8.27e-64 DBJ BAC20306 "cystatin B [Pan paniscus]" 100.00 98 98.98 98.98 1.78e-64 DBJ BAC20307 "cystatin B [Gorilla gorilla]" 100.00 98 98.98 98.98 1.78e-64 EMBL CAG46945 "CSTB [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 GB AAA35727 "cystatin B [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 GB AAA72786 "MS-2 pol-stefin B fusion protein [synthetic construct]" 100.00 100 97.96 97.96 2.27e-63 GB AAA99014 "cystatin B [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 GB AAF44059 "cystatin B [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 GB AAH03370 "Cystatin B (stefin B) [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 REF NP_000091 "cystatin-B [Homo sapiens]" 100.00 98 98.98 98.98 1.78e-64 REF NP_001009095 "cystatin-B [Pan troglodytes]" 100.00 98 97.96 98.98 8.27e-64 REF XP_002830797 "PREDICTED: cystatin-B [Pongo abelii]" 100.00 98 98.98 98.98 1.78e-64 REF XP_011809620 "PREDICTED: cystatin-B [Colobus angolensis palliatus]" 77.55 84 97.37 100.00 2.76e-46 SP P04080 "RecName: Full=Cystatin-B; AltName: Full=CPI-B; AltName: Full=Liver thiol proteinase inhibitor; AltName: Full=Stefin-B" 100.00 98 98.98 98.98 1.78e-64 SP P60575 "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" 100.00 98 98.98 98.98 1.78e-64 SP P60576 "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" 100.00 98 98.98 98.98 1.78e-64 SP Q76LA0 "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" 100.00 98 98.98 98.98 1.78e-64 SP Q8I030 "RecName: Full=Cystatin-B; AltName: Full=Stefin-B" 100.00 98 97.96 98.98 8.27e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $stefin_B . 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 $stefin_B 'recombinant technology' . Escherichia coli BL21(DE3) pET 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 $stefin_B 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H20 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2004 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'stefin B' _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 MET H H 8.240 0.005 1 2 1 1 MET C C 176.680 0.05 1 3 1 1 MET CA C 55.680 0.05 1 4 1 1 MET CB C 32.860 0.05 1 5 1 1 MET N N 125.780 0.05 1 6 2 2 MET H H 8.400 0.005 1 7 2 2 MET C C 176.130 0.05 1 8 2 2 MET CA C 55.600 0.05 1 9 2 2 MET CB C 32.820 0.05 1 10 2 2 MET N N 121.510 0.05 1 11 3 3 SER H H 8.200 0.005 1 12 3 3 SER CA C 58.390 0.05 1 13 3 3 SER CB C 63.560 0.05 1 14 3 3 SER N N 117.010 0.05 1 15 4 4 GLY C C 173.290 0.05 1 16 4 4 GLY CA C 44.930 0.05 1 17 5 5 ALA H H 8.070 0.005 1 18 5 5 ALA C C 175.830 0.05 1 19 5 5 ALA CA C 50.490 0.05 1 20 5 5 ALA CB C 18.350 0.05 1 21 5 5 ALA N N 124.320 0.05 1 22 6 6 PRO C C 176.490 0.05 1 23 6 6 PRO CA C 62.680 0.05 1 24 6 6 PRO CB C 31.900 0.05 1 25 7 7 SER H H 8.560 0.005 1 26 7 7 SER C C 176.460 0.05 1 27 7 7 SER CA C 58.000 0.05 1 28 7 7 SER CB C 65.020 0.05 1 29 7 7 SER N N 116.590 0.05 1 30 8 8 ALA H H 8.190 0.005 1 31 8 8 ALA C C 178.030 0.05 1 32 8 8 ALA CA C 52.010 0.05 1 33 8 8 ALA CB C 19.360 0.05 1 34 8 8 ALA N N 122.670 0.05 1 35 9 9 THR H H 8.480 0.005 1 36 9 9 THR C C 176.600 0.05 1 37 9 9 THR CA C 63.640 0.05 1 38 9 9 THR CB C 68.680 0.05 1 39 9 9 THR N N 118.720 0.05 1 40 10 10 GLN H H 8.850 0.005 1 41 10 10 GLN C C 172.530 0.05 1 42 10 10 GLN CA C 52.390 0.05 1 43 10 10 GLN CB C 31.340 0.05 1 44 10 10 GLN N N 127.260 0.05 1 45 11 11 PRO C C 176.110 0.05 1 46 11 11 PRO CA C 62.230 0.05 1 47 11 11 PRO CB C 31.880 0.05 1 48 12 12 ALA H H 7.390 0.005 1 49 12 12 ALA C C 177.380 0.05 1 50 12 12 ALA CA C 52.390 0.05 1 51 12 12 ALA CB C 19.700 0.05 1 52 12 12 ALA N N 121.440 0.05 1 53 13 13 THR H H 8.450 0.005 1 54 13 13 THR C C 175.680 0.05 1 55 13 13 THR CA C 59.450 0.05 1 56 13 13 THR CB C 72.020 0.05 1 57 13 13 THR N N 112.210 0.05 1 58 14 14 ALA H H 8.860 0.005 1 59 14 14 ALA C C 180.610 0.05 1 60 14 14 ALA CA C 55.240 0.05 1 61 14 14 ALA CB C 18.050 0.05 1 62 14 14 ALA N N 122.670 0.05 1 63 15 15 GLU H H 8.020 0.005 1 64 15 15 GLU C C 177.780 0.05 1 65 15 15 GLU CA C 59.020 0.05 1 66 15 15 GLU CB C 29.160 0.05 1 67 15 15 GLU N N 118.810 0.05 1 68 16 16 THR H H 7.290 0.005 1 69 16 16 THR C C 177.000 0.05 1 70 16 16 THR CA C 64.950 0.05 1 71 16 16 THR CB C 67.780 0.05 1 72 16 16 THR N N 116.560 0.05 1 73 17 17 GLN H H 7.860 0.005 1 74 17 17 GLN C C 176.220 0.05 1 75 17 17 GLN CA C 58.000 0.05 1 76 17 17 GLN CB C 28.210 0.05 1 77 17 17 GLN N N 118.290 0.05 1 78 18 18 HIS H H 7.910 0.005 1 79 18 18 HIS C C 177.470 0.05 1 80 18 18 HIS CA C 58.950 0.05 1 81 18 18 HIS CB C 28.380 0.05 1 82 18 18 HIS N N 118.350 0.05 1 83 19 19 ILE H H 7.750 0.005 1 84 19 19 ILE C C 176.930 0.05 1 85 19 19 ILE CA C 65.450 0.05 1 86 19 19 ILE CB C 37.540 0.05 1 87 19 19 ILE N N 119.790 0.05 1 88 20 20 ALA H H 7.650 0.005 1 89 20 20 ALA C C 179.200 0.05 1 90 20 20 ALA CA C 55.160 0.05 1 91 20 20 ALA CB C 16.890 0.05 1 92 20 20 ALA N N 119.400 0.05 1 93 21 21 ASP H H 9.120 0.005 1 94 21 21 ASP C C 179.650 0.05 1 95 21 21 ASP CA C 57.530 0.05 1 96 21 21 ASP CB C 40.290 0.05 1 97 21 21 ASP N N 117.380 0.05 1 98 22 22 GLN H H 7.710 0.005 1 99 22 22 GLN C C 177.630 0.05 1 100 22 22 GLN CA C 57.920 0.05 1 101 22 22 GLN CB C 30.070 0.05 1 102 22 22 GLN N N 117.400 0.05 1 103 23 23 VAL H H 7.380 0.005 1 104 23 23 VAL C C 175.750 0.05 1 105 23 23 VAL CA C 60.400 0.05 1 106 23 23 VAL CB C 32.390 0.05 1 107 23 23 VAL N N 108.110 0.05 1 108 24 24 ARG H H 7.270 0.005 1 109 24 24 ARG C C 177.470 0.05 1 110 24 24 ARG CA C 59.950 0.05 1 111 24 24 ARG CB C 30.950 0.05 1 112 24 24 ARG N N 125.430 0.05 1 113 25 25 SER H H 8.980 0.005 1 114 25 25 SER C C 177.470 0.05 1 115 25 25 SER CA C 61.740 0.05 1 116 25 25 SER N N 112.710 0.05 1 117 26 26 GLN H H 7.440 0.005 1 118 26 26 GLN C C 178.170 0.05 1 119 26 26 GLN CA C 58.530 0.05 1 120 26 26 GLN CB C 29.120 0.05 1 121 26 26 GLN N N 121.760 0.05 1 122 27 27 LEU H H 7.310 0.005 1 123 27 27 LEU C C 177.780 0.05 1 124 27 27 LEU CA C 57.940 0.05 1 125 27 27 LEU CB C 41.630 0.05 1 126 27 27 LEU N N 120.870 0.05 1 127 28 28 GLU H H 8.480 0.005 1 128 28 28 GLU C C 179.820 0.05 1 129 28 28 GLU CA C 59.820 0.05 1 130 28 28 GLU CB C 29.590 0.05 1 131 28 28 GLU N N 117.780 0.05 1 132 29 29 GLU H H 7.890 0.005 1 133 29 29 GLU C C 179.190 0.05 1 134 29 29 GLU CA C 58.950 0.05 1 135 29 29 GLU CB C 29.550 0.05 1 136 29 29 GLU N N 118.350 0.05 1 137 30 30 LYS H H 7.550 0.005 1 138 30 30 LYS C C 178.870 0.05 1 139 30 30 LYS CA C 58.960 0.05 1 140 30 30 LYS CB C 32.890 0.05 1 141 30 30 LYS N N 119.430 0.05 1 142 31 31 GLU H H 8.200 0.005 1 143 31 31 GLU C C 175.360 0.05 1 144 31 31 GLU CA C 55.600 0.05 1 145 31 31 GLU CB C 30.960 0.05 1 146 31 31 GLU N N 114.350 0.05 1 147 32 32 ASN H H 7.730 0.005 1 148 32 32 ASN C C 173.620 0.05 1 149 32 32 ASN CA C 53.730 0.05 1 150 32 32 ASN CB C 37.400 0.05 1 151 32 32 ASN N N 118.450 0.05 1 152 33 33 LYS H H 7.700 0.005 1 153 33 33 LYS C C 172.690 0.05 1 154 33 33 LYS CA C 54.790 0.05 1 155 33 33 LYS CB C 35.530 0.05 1 156 33 33 LYS N N 115.340 0.05 1 157 34 34 LYS H H 7.610 0.005 1 158 34 34 LYS C C 173.470 0.05 1 159 34 34 LYS CA C 53.410 0.05 1 160 34 34 LYS CB C 33.190 0.05 1 161 34 34 LYS N N 117.180 0.05 1 162 35 35 PHE H H 8.860 0.005 1 163 35 35 PHE C C 174.740 0.05 1 164 35 35 PHE CA C 56.630 0.05 1 165 35 35 PHE CB C 39.400 0.05 1 166 35 35 PHE N N 124.250 0.05 1 167 36 36 PRO C C 176.510 0.05 1 168 36 36 PRO CA C 64.070 0.05 1 169 36 36 PRO CB C 31.820 0.05 1 170 37 37 VAL H H 7.220 0.005 1 171 37 37 VAL C C 172.390 0.05 1 172 37 37 VAL CA C 60.300 0.05 1 173 37 37 VAL CB C 35.120 0.05 1 174 37 37 VAL N N 117.280 0.05 1 175 38 38 PHE H H 8.450 0.005 1 176 38 38 PHE C C 173.320 0.05 1 177 38 38 PHE CA C 58.540 0.05 1 178 38 38 PHE CB C 39.740 0.05 1 179 38 38 PHE N N 126.990 0.05 1 180 39 39 LYS H H 8.080 0.005 1 181 39 39 LYS C C 175.290 0.05 1 182 39 39 LYS CA C 54.250 0.05 1 183 39 39 LYS CB C 35.170 0.05 1 184 39 39 LYS N N 124.820 0.05 1 185 40 40 ALA H H 9.720 0.005 1 186 40 40 ALA C C 176.600 0.05 1 187 40 40 ALA CA C 52.830 0.05 1 188 40 40 ALA CB C 18.220 0.05 1 189 40 40 ALA N N 130.790 0.05 1 190 41 41 VAL H H 9.200 0.005 1 191 41 41 VAL C C 176.920 0.05 1 192 41 41 VAL CA C 63.580 0.05 1 193 41 41 VAL CB C 34.650 0.05 1 194 41 41 VAL N N 119.290 0.05 1 195 42 42 SER H H 7.730 0.005 1 196 42 42 SER C C 172.540 0.05 1 197 42 42 SER CA C 57.040 0.05 1 198 42 42 SER CB C 64.940 0.05 1 199 42 42 SER N N 114.400 0.05 1 200 43 43 PHE H H 9.510 0.005 1 201 43 43 PHE C C 172.300 0.05 1 202 43 43 PHE CA C 56.590 0.05 1 203 43 43 PHE CB C 43.620 0.05 1 204 43 43 PHE N N 116.580 0.05 1 205 44 44 LYS H H 9.310 0.005 1 206 44 44 LYS C C 175.590 0.05 1 207 44 44 LYS CA C 55.680 0.05 1 208 44 44 LYS CB C 38.450 0.05 1 209 44 44 LYS N N 116.900 0.05 1 210 45 45 SER H H 8.890 0.005 1 211 45 45 SER C C 173.330 0.05 1 212 45 45 SER CA C 56.200 0.05 1 213 45 45 SER CB C 66.860 0.05 1 214 45 45 SER N N 115.790 0.05 1 215 46 46 GLN H H 8.950 0.005 1 216 46 46 GLN C C 173.710 0.05 1 217 46 46 GLN CA C 54.780 0.05 1 218 46 46 GLN CB C 33.220 0.05 1 219 46 46 GLN N N 122.430 0.05 1 220 47 47 VAL H H 8.850 0.005 1 221 47 47 VAL C C 175.910 0.05 1 222 47 47 VAL CA C 63.670 0.05 1 223 47 47 VAL CB C 31.920 0.05 1 224 47 47 VAL N N 129.770 0.05 1 225 48 48 VAL H H 8.270 0.005 1 226 48 48 VAL C C 174.880 0.05 1 227 48 48 VAL CA C 60.860 0.05 1 228 48 48 VAL CB C 31.850 0.05 1 229 48 48 VAL N N 128.010 0.05 1 230 49 49 ALA H H 8.040 0.005 1 231 49 49 ALA C C 177.000 0.05 1 232 49 49 ALA CA C 52.360 0.05 1 233 49 49 ALA CB C 16.510 0.05 1 234 49 49 ALA N N 130.090 0.05 1 235 50 50 GLY H H 7.480 0.005 1 236 50 50 GLY C C 172.680 0.05 1 237 50 50 GLY CA C 44.030 0.05 1 238 50 50 GLY N N 107.080 0.05 1 239 51 51 THR H H 8.500 0.005 1 240 51 51 THR C C 172.460 0.05 1 241 51 51 THR CA C 62.180 0.05 1 242 51 51 THR CB C 71.540 0.05 1 243 51 51 THR N N 116.540 0.05 1 244 52 52 ASN H H 8.860 0.005 1 245 52 52 ASN C C 174.020 0.05 1 246 52 52 ASN CA C 51.490 0.05 1 247 52 52 ASN CB C 41.610 0.05 1 248 52 52 ASN N N 122.670 0.05 1 249 53 53 TYR H H 9.540 0.005 1 250 53 53 TYR C C 174.430 0.05 1 251 53 53 TYR CA C 57.140 0.05 1 252 53 53 TYR CB C 41.240 0.05 1 253 53 53 TYR N N 120.600 0.05 1 254 54 54 PHE H H 9.210 0.005 1 255 54 54 PHE C C 175.760 0.05 1 256 54 54 PHE CA C 56.600 0.05 1 257 54 54 PHE CB C 40.280 0.05 1 258 54 54 PHE N N 122.860 0.05 1 259 55 55 ILE H H 9.110 0.005 1 260 55 55 ILE C C 174.960 0.05 1 261 55 55 ILE CA C 59.890 0.05 1 262 55 55 ILE CB C 43.460 0.05 1 263 55 55 ILE N N 120.810 0.05 1 264 56 56 LYS H H 8.860 0.005 1 265 56 56 LYS C C 174.340 0.05 1 266 56 56 LYS CA C 55.640 0.05 1 267 56 56 LYS N N 130.080 0.05 1 268 57 57 VAL H H 9.450 0.005 1 269 57 57 VAL C C 174.260 0.05 1 270 57 57 VAL CA C 60.400 0.05 1 271 57 57 VAL CB C 34.250 0.05 1 272 57 57 VAL N N 129.410 0.05 1 273 58 58 HIS H H 9.290 0.005 1 274 58 58 HIS C C 174.810 0.05 1 275 58 58 HIS CA C 54.790 0.05 1 276 58 58 HIS CB C 34.170 0.05 1 277 58 58 HIS N N 128.530 0.05 1 278 59 59 VAL H H 8.350 0.005 1 279 59 59 VAL C C 173.250 0.05 1 280 59 59 VAL CA C 44.980 0.05 1 281 59 59 VAL N N 110.910 0.05 1 282 60 60 GLY C C 172.140 0.05 1 283 61 61 ASP H H 8.730 0.005 1 284 61 61 ASP C C 176.680 0.05 1 285 61 61 ASP CA C 56.220 0.05 1 286 61 61 ASP CB C 39.730 0.05 1 287 61 61 ASP N N 120.130 0.05 1 288 62 62 GLU H H 8.400 0.005 1 289 62 62 GLU C C 173.250 0.05 1 290 62 62 GLU CA C 44.970 0.05 1 291 62 62 GLU CB C 49.560 0.05 1 292 62 62 GLU N N 111.100 0.05 1 293 63 63 ASP H H 8.030 0.005 1 294 63 63 ASP C C 175.820 0.05 1 295 63 63 ASP N N 124.320 0.05 1 296 64 64 PHE H H 8.120 0.005 1 297 64 64 PHE C C 174.880 0.05 1 298 64 64 PHE CA C 55.260 0.05 1 299 64 64 PHE CB C 41.690 0.05 1 300 64 64 PHE N N 119.130 0.05 1 301 65 65 VAL H H 9.140 0.005 1 302 65 65 VAL C C 174.880 0.05 1 303 65 65 VAL CA C 58.950 0.05 1 304 65 65 VAL CB C 35.530 0.05 1 305 65 65 VAL N N 115.930 0.05 1 306 66 66 HIS H H 9.120 0.005 1 307 66 66 HIS C C 174.250 0.05 1 308 66 66 HIS CA C 52.350 0.05 1 309 66 66 HIS CB C 31.410 0.05 1 310 66 66 HIS N N 122.910 0.05 1 311 67 67 LEU H H 9.820 0.005 1 312 67 67 LEU C C 175.270 0.05 1 313 67 67 LEU CA C 53.820 0.05 1 314 67 67 LEU CB C 45.330 0.05 1 315 67 67 LEU N N 121.800 0.05 1 316 68 68 ARG H H 8.480 0.005 1 317 68 68 ARG C C 174.020 0.05 1 318 68 68 ARG CA C 53.840 0.05 1 319 68 68 ARG CB C 31.420 0.05 1 320 68 68 ARG N N 122.280 0.05 1 321 69 69 VAL H H 9.220 0.005 1 322 69 69 VAL C C 173.560 0.05 1 323 69 69 VAL CA C 60.320 0.05 1 324 69 69 VAL CB C 35.170 0.05 1 325 69 69 VAL N N 128.010 0.05 1 326 70 70 PHE H H 9.240 0.005 1 327 70 70 PHE C C 173.720 0.05 1 328 70 70 PHE CA C 56.610 0.05 1 329 70 70 PHE CB C 41.640 0.05 1 330 70 70 PHE N N 126.990 0.05 1 331 71 71 GLN H H 8.800 0.005 1 332 71 71 GLN C C 173.630 0.05 1 333 71 71 GLN CA C 53.430 0.05 1 334 71 71 GLN CB C 32.810 0.05 1 335 71 71 GLN N N 132.180 0.05 1 336 72 72 SER H H 8.390 0.005 1 337 72 72 SER C C 174.350 0.05 1 338 72 72 SER CA C 58.510 0.05 1 339 72 72 SER CB C 64.130 0.05 1 340 72 72 SER N N 122.770 0.05 1 341 73 73 LEU H H 8.780 0.005 1 342 73 73 LEU C C 177.630 0.05 1 343 73 73 LEU CA C 54.260 0.05 1 344 73 73 LEU CB C 40.690 0.05 1 345 73 73 LEU N N 122.690 0.05 1 346 74 74 PRO C C 178.300 0.05 1 347 74 74 PRO CA C 65.500 0.05 1 348 74 74 PRO CB C 31.830 0.05 1 349 75 75 HIS H H 7.750 0.005 1 350 75 75 HIS C C 177.690 0.05 1 351 75 75 HIS CA C 57.550 0.05 1 352 75 75 HIS CB C 29.490 0.05 1 353 75 75 HIS N N 112.340 0.05 1 354 76 76 GLU H H 7.170 0.005 1 355 76 76 GLU C C 176.220 0.05 1 356 76 76 GLU CA C 57.070 0.05 1 357 76 76 GLU CB C 30.010 0.05 1 358 76 76 GLU N N 118.650 0.05 1 359 77 77 ASN H H 7.640 0.005 1 360 77 77 ASN C C 174.030 0.05 1 361 77 77 ASN CA C 53.780 0.05 1 362 77 77 ASN CB C 37.500 0.05 1 363 77 77 ASN N N 115.450 0.05 1 364 78 78 LYS H H 7.850 0.005 1 365 78 78 LYS C C 174.730 0.05 1 366 78 78 LYS CA C 53.290 0.05 1 367 78 78 LYS CB C 33.810 0.05 1 368 78 78 LYS N N 118.990 0.05 1 369 79 79 PRO C C 174.700 0.05 1 370 79 79 PRO CA C 58.430 0.05 1 371 80 80 LEU H H 6.390 0.005 1 372 80 80 LEU C C 177.310 0.05 1 373 80 80 LEU CA C 57.980 0.05 1 374 80 80 LEU CB C 39.290 0.05 1 375 80 80 LEU N N 128.840 0.05 1 376 81 81 THR H H 8.050 0.005 1 377 81 81 THR C C 172.620 0.05 1 378 81 81 THR CA C 61.240 0.05 1 379 81 81 THR CB C 71.970 0.05 1 380 81 81 THR N N 116.350 0.05 1 381 82 82 LEU H H 8.950 0.005 1 382 82 82 LEU C C 174.190 0.05 1 383 82 82 LEU CA C 53.820 0.05 1 384 82 82 LEU CB C 42.050 0.05 1 385 82 82 LEU N N 128.720 0.05 1 386 83 83 SER H H 8.810 0.005 1 387 83 83 SER C C 172.530 0.05 1 388 83 83 SER CA C 60.300 0.05 1 389 83 83 SER CB C 63.550 0.05 1 390 83 83 SER N N 127.140 0.05 1 391 84 84 ASN H H 8.180 0.005 1 392 84 84 ASN C C 172.300 0.05 1 393 84 84 ASN CA C 51.540 0.05 1 394 84 84 ASN CB C 40.220 0.05 1 395 84 84 ASN N N 113.150 0.05 1 396 85 85 TYR H H 8.670 0.005 1 397 85 85 TYR C C 172.530 0.05 1 398 85 85 TYR CA C 57.450 0.05 1 399 85 85 TYR CB C 40.330 0.05 1 400 85 85 TYR N N 115.440 0.05 1 401 86 86 GLN H H 9.180 0.005 1 402 86 86 GLN C C 175.830 0.05 1 403 86 86 GLN CA C 53.840 0.05 1 404 86 86 GLN CB C 32.770 0.05 1 405 86 86 GLN N N 117.240 0.05 1 406 87 87 THR H H 8.490 0.005 1 407 87 87 THR C C 173.010 0.05 1 408 87 87 THR CA C 59.810 0.05 1 409 87 87 THR CB C 70.150 0.05 1 410 87 87 THR N N 112.320 0.05 1 411 88 88 ASN H H 9.340 0.005 1 412 88 88 ASN C C 174.970 0.05 1 413 88 88 ASN CA C 54.200 0.05 1 414 88 88 ASN CB C 36.920 0.05 1 415 88 88 ASN N N 114.390 0.05 1 416 89 89 LYS H H 7.620 0.005 1 417 89 89 LYS C C 174.970 0.05 1 418 89 89 LYS CA C 51.880 0.05 1 419 89 89 LYS CB C 31.420 0.05 1 420 89 89 LYS N N 114.510 0.05 1 421 90 90 ALA H H 8.820 0.005 1 422 90 90 ALA C C 179.490 0.05 1 423 90 90 ALA CA C 49.560 0.05 1 424 90 90 ALA CB C 22.080 0.05 1 425 90 90 ALA N N 124.030 0.05 1 426 91 91 LYS H H 9.040 0.005 1 427 91 91 LYS C C 177.380 0.05 1 428 91 91 LYS CA C 59.830 0.05 1 429 91 91 LYS CB C 32.780 0.05 1 430 91 91 LYS N N 124.990 0.05 1 431 92 92 HIS H H 7.710 0.005 1 432 92 92 HIS C C 175.750 0.05 1 433 92 92 HIS CA C 55.190 0.05 1 434 92 92 HIS CB C 29.540 0.05 1 435 92 92 HIS N N 110.340 0.05 1 436 93 93 ASP H H 6.650 0.005 1 437 93 93 ASP C C 177.860 0.05 1 438 93 93 ASP CA C 55.200 0.05 1 439 93 93 ASP CB C 40.720 0.05 1 440 93 93 ASP N N 120.190 0.05 1 441 94 94 GLU H H 9.070 0.005 1 442 94 94 GLU C C 176.600 0.05 1 443 94 94 GLU CA C 56.150 0.05 1 444 94 94 GLU CB C 30.450 0.05 1 445 94 94 GLU N N 126.520 0.05 1 446 95 95 LEU H H 8.620 0.005 1 447 95 95 LEU C C 174.650 0.05 1 448 95 95 LEU CA C 53.830 0.05 1 449 95 95 LEU CB C 41.730 0.05 1 450 95 95 LEU N N 126.910 0.05 1 451 96 96 THR H H 7.610 0.005 1 452 96 96 THR C C 176.680 0.05 1 453 96 96 THR CA C 59.940 0.05 1 454 96 96 THR CB C 70.140 0.05 1 455 96 96 THR N N 117.180 0.05 1 456 97 97 TYR H H 7.860 0.005 1 457 97 97 TYR C C 174.720 0.05 1 458 97 97 TYR CA C 58.400 0.05 1 459 97 97 TYR CB C 37.980 0.05 1 460 97 97 TYR N N 119.900 0.05 1 461 98 98 PHE H H 6.420 0.005 1 462 98 98 PHE C C 177.390 0.05 1 463 98 98 PHE CA C 57.970 0.05 1 464 98 98 PHE CB C 39.290 0.05 1 465 98 98 PHE N N 128.550 0.05 1 stop_ save_