data_19161 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignment of porcine amelogenin in the presence of SDS micelles ; _BMRB_accession_number 19161 _BMRB_flat_file_name bmr19161.str _Entry_type original _Submission_date 2013-04-12 _Accession_date 2013-04-12 _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 Dutta Kaushik . . 2 Evans John S. . 3 Moradian-Oldak Janet . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 369 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-02 update BMRB 'update entry citation' 2014-02-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural adaptation of tooth enamel protein amelogenin in the presence of SDS micelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24114119 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chandrababu 'Karthik Balakrishna' . . 2 Dutta Kaushik . . 3 Lokappa 'Sowmya Bekshe' . . 4 Ndao Moise . . 5 Evans 'John Spencer' . . 6 Moradian-Oldak Janet . . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 101 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 525 _Page_last 535 _Year 2014 _Details . loop_ _Keyword 'chemical shift assignment' 'intrinsically disordered protein' NMR 'SDS micelles' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Amelogenin in SDS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Amelogenin $Amelogenin stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Amelogenin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Amelogenin _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; MPLPPHPGHPGYINFSYEVL TPLKWYQNMIRHPYTSYGYE PMGGWLHHQIIPVVSQQTPQ SHALQPHHHIPMVPAQQPGI PQQPMMPLPGQHSMTPTQHH QPNLPLPAQQPFQPQPVQPQ PHQPLQPQSPMHPIQPLLPQ PPLPPMFSMQSLLPDLPLEA WPATDKTKREEVD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PRO 3 3 LEU 4 4 PRO 5 5 PRO 6 6 HIS 7 7 PRO 8 8 GLY 9 9 HIS 10 10 PRO 11 11 GLY 12 12 TYR 13 13 ILE 14 14 ASN 15 15 PHE 16 16 SER 17 17 TYR 18 18 GLU 19 19 VAL 20 20 LEU 21 21 THR 22 22 PRO 23 23 LEU 24 24 LYS 25 25 TRP 26 26 TYR 27 27 GLN 28 28 ASN 29 29 MET 30 30 ILE 31 31 ARG 32 32 HIS 33 33 PRO 34 34 TYR 35 35 THR 36 36 SER 37 37 TYR 38 38 GLY 39 39 TYR 40 40 GLU 41 41 PRO 42 42 MET 43 43 GLY 44 44 GLY 45 45 TRP 46 46 LEU 47 47 HIS 48 48 HIS 49 49 GLN 50 50 ILE 51 51 ILE 52 52 PRO 53 53 VAL 54 54 VAL 55 55 SER 56 56 GLN 57 57 GLN 58 58 THR 59 59 PRO 60 60 GLN 61 61 SER 62 62 HIS 63 63 ALA 64 64 LEU 65 65 GLN 66 66 PRO 67 67 HIS 68 68 HIS 69 69 HIS 70 70 ILE 71 71 PRO 72 72 MET 73 73 VAL 74 74 PRO 75 75 ALA 76 76 GLN 77 77 GLN 78 78 PRO 79 79 GLY 80 80 ILE 81 81 PRO 82 82 GLN 83 83 GLN 84 84 PRO 85 85 MET 86 86 MET 87 87 PRO 88 88 LEU 89 89 PRO 90 90 GLY 91 91 GLN 92 92 HIS 93 93 SER 94 94 MET 95 95 THR 96 96 PRO 97 97 THR 98 98 GLN 99 99 HIS 100 100 HIS 101 101 GLN 102 102 PRO 103 103 ASN 104 104 LEU 105 105 PRO 106 106 LEU 107 107 PRO 108 108 ALA 109 109 GLN 110 110 GLN 111 111 PRO 112 112 PHE 113 113 GLN 114 114 PRO 115 115 GLN 116 116 PRO 117 117 VAL 118 118 GLN 119 119 PRO 120 120 GLN 121 121 PRO 122 122 HIS 123 123 GLN 124 124 PRO 125 125 LEU 126 126 GLN 127 127 PRO 128 128 GLN 129 129 SER 130 130 PRO 131 131 MET 132 132 HIS 133 133 PRO 134 134 ILE 135 135 GLN 136 136 PRO 137 137 LEU 138 138 LEU 139 139 PRO 140 140 GLN 141 141 PRO 142 142 PRO 143 143 LEU 144 144 PRO 145 145 PRO 146 146 MET 147 147 PHE 148 148 SER 149 149 MET 150 150 GLN 151 151 SER 152 152 LEU 153 153 LEU 154 154 PRO 155 155 ASP 156 156 LEU 157 157 PRO 158 158 LEU 159 159 GLU 160 160 ALA 161 161 TRP 162 162 PRO 163 163 ALA 164 164 THR 165 165 ASP 166 166 LYS 167 167 THR 168 168 LYS 169 169 ARG 170 170 GLU 171 171 GLU 172 172 VAL 173 173 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 GB AAB30102 "23 kda amelogenin {alternatively spliced} [swine, secretory enamel, Peptide, 161 aa]" 93.06 161 100.00 100.00 1.63e-100 GB AAB30103 "18 kda amelogenin {alternatively spliced} [swine, secretory enamel, Peptide, 132 aa]" 75.14 132 100.00 100.00 6.14e-77 GB AAB41110 "amelogenin 173A [Sus scrofa]" 100.00 189 100.00 100.00 2.26e-111 GB AAB41111 "amelogenin 173B [Sus scrofa]" 100.00 189 100.00 100.00 2.26e-111 GB ABY48722 "amelogenin, partial [Sus scrofa]" 68.79 119 100.00 100.00 1.36e-65 REF NP_998965 "amelogenin precursor [Sus scrofa]" 100.00 189 100.00 100.00 2.26e-111 REF NP_999071 "amelogenin precursor [Sus scrofa]" 100.00 189 100.00 100.00 2.26e-111 SP P45561 "RecName: Full=Amelogenin; AltName: Full=Amelogenin 173A/173B; AltName: Full=Leucine-rich amelogenin peptide; Short=LRAP; Flags:" 100.00 189 100.00 100.00 2.26e-111 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Amelogenin Porcine 9823 Eukaryota Metazoa Sus scrofa 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 $Amelogenin 'recombinant technology' . Escherichia coli 'DE3 codon plus RP' pET11a 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 $Amelogenin 75 uM '[U-13C; U-15N; U-2H]' H2O 90 % 'Natural Abundance' D2O 10 % 'Natural Abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '100mM SDS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Amelogenin 75 uM '[U-13C; U-15N; U-2H]' SDS 100 mM [U-2H] H2O 90 % 'Natural Abundance' D2O 10 % 'Natural Abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 9 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 800 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_2 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 . M pH 3.8 . pH pressure 1 . atm temperature 293 . 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 water C 13 protons ppm 4.70 internal indirect . . . 0.25144952 water H 1 protons ppm 4.70 internal direct . . . 1.00000000 water N 15 protons ppm 4.70 internal indirect . . . 0.10132905 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 TROSY '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(CO)CACB' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Amelogenin _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 2 2 PRO C C 172.1805 0.04 1 2 2 2 PRO CA C 61.7799 0.33 1 3 2 2 PRO CB C 31.9487 0.33 1 4 3 3 LEU H H 8.3602 0.01 1 5 3 3 LEU C C 174.3642 0.04 1 6 3 3 LEU CA C 53.282 0.33 1 7 3 3 LEU CB C 40.2002 0.33 1 8 3 3 LEU N N 120.5163 0.05 1 9 7 7 PRO C C 177.4738 0.04 1 10 7 7 PRO CA C 63.4738 0.33 1 11 7 7 PRO CB C 31.0222 0.33 1 12 8 8 GLY H H 8.1727 0.01 1 13 8 8 GLY C C 173.2289 0.04 1 14 8 8 GLY CA C 44.6319 0.33 1 15 8 8 GLY N N 107.7957 0.05 1 16 9 9 HIS H H 7.857 0.01 1 17 9 9 HIS C C 172.276 0.04 1 18 9 9 HIS CA C 53.261 0.33 1 19 9 9 HIS CB C 28.2106 0.33 1 20 9 9 HIS N N 116.7693 0.05 1 21 10 10 PRO C C 177.4632 0.04 1 22 10 10 PRO CA C 63.3291 0.33 1 23 10 10 PRO CB C 31.0641 0.33 1 24 11 11 GLY H H 8.2359 0.01 1 25 11 11 GLY C C 173.8421 0.04 1 26 11 11 GLY CA C 45.2158 0.33 1 27 11 11 GLY N N 108.4604 0.05 1 28 12 12 TYR H H 7.7652 0.01 1 29 12 12 TYR C C 175.8711 0.04 1 30 12 12 TYR CA C 58.2569 0.33 1 31 12 12 TYR CB C 38.1277 0.33 1 32 12 12 TYR N N 119.7338 0.05 1 33 13 13 ILE H H 7.6878 0.01 1 34 13 13 ILE C C 175.4062 0.04 1 35 13 13 ILE CA C 60.6981 0.33 1 36 13 13 ILE CB C 37.6228 0.33 1 37 13 13 ILE N N 119.1305 0.05 1 38 14 14 ASN H H 8.0541 0.01 1 39 14 14 ASN C C 174.3469 0.04 1 40 14 14 ASN CA C 52.61 0.33 1 41 14 14 ASN CB C 38.3678 0.33 1 42 14 14 ASN N N 121.9546 0.05 1 43 15 15 PHE H H 7.7361 0.01 1 44 15 15 PHE C C 175.0095 0.04 1 45 15 15 PHE CA C 57.676 0.33 1 46 15 15 PHE CB C 39.1652 0.33 1 47 15 15 PHE N N 121.044 0.05 1 48 16 16 SER H H 7.752 0.01 1 49 16 16 SER C C 174.3695 0.04 1 50 16 16 SER CA C 57.356 0.33 1 51 16 16 SER CB C 63.2088 0.33 1 52 16 16 SER N N 117.3122 0.05 1 53 17 17 TYR H H 7.7415 0.01 1 54 17 17 TYR C C 176.0266 0.04 1 55 17 17 TYR CA C 58.5413 0.33 1 56 17 17 TYR CB C 37.3357 0.33 1 57 17 17 TYR N N 121.494 0.05 1 58 18 18 GLU H H 7.9322 0.01 1 59 18 18 GLU C C 176.5134 0.04 1 60 18 18 GLU CA C 56.8728 0.33 1 61 18 18 GLU CB C 27.6032 0.33 1 62 18 18 GLU N N 119.1671 0.05 1 63 19 19 VAL H H 7.4462 0.01 1 64 19 19 VAL C C 175.5556 0.04 1 65 19 19 VAL CA C 62.0459 0.33 1 66 19 19 VAL CB C 31.3232 0.33 1 67 19 19 VAL N N 115.4171 0.05 1 68 20 20 LEU H H 7.6238 0.01 1 69 20 20 LEU CA C 54.2592 0.33 1 70 20 20 LEU CB C 40.9762 0.33 1 71 20 20 LEU N N 121.2801 0.05 1 72 22 22 PRO C C 177.166 0.04 1 73 22 22 PRO CA C 64.4152 0.33 1 74 22 22 PRO CB C 31.1364 0.33 1 75 23 23 LEU H H 7.6069 0.01 1 76 23 23 LEU C C 178.8198 0.04 1 77 23 23 LEU CA C 57.7092 0.33 1 78 23 23 LEU CB C 39.7021 0.33 1 79 23 23 LEU N N 117.387 0.05 1 80 24 24 LYS H H 7.305 0.01 1 81 24 24 LYS C C 179.0358 0.04 1 82 24 24 LYS CA C 58.3642 0.33 1 83 24 24 LYS CB C 31.036 0.33 1 84 24 24 LYS N N 119.652 0.05 1 85 25 25 TRP H H 7.6954 0.01 1 86 25 25 TRP C C 178.5114 0.04 1 87 25 25 TRP CA C 58.4912 0.33 1 88 25 25 TRP CB C 27.8422 0.33 1 89 25 25 TRP N N 119.0734 0.05 1 90 26 26 TYR H H 8.0717 0.01 1 91 26 26 TYR C C 177.9244 0.04 1 92 26 26 TYR CA C 61.1572 0.33 1 93 26 26 TYR CB C 38.1787 0.33 1 94 26 26 TYR N N 119.607 0.05 1 95 27 27 GLN H H 8.2639 0.01 1 96 27 27 GLN C C 177.64 0.04 1 97 27 27 GLN CA C 57.6557 0.33 1 98 27 27 GLN CB C 27.5146 0.33 1 99 27 27 GLN N N 116.9184 0.05 1 100 28 28 ASN H H 7.7002 0.01 1 101 28 28 ASN C C 175.6457 0.04 1 102 28 28 ASN CB C 39.0674 0.33 1 103 28 28 ASN N N 116.2978 0.05 1 104 29 29 MET H H 7.4288 0.01 1 105 29 29 MET CA C 56.4415 0.33 1 106 29 29 MET CB C 32.5186 0.33 1 107 29 29 MET N N 120.9896 0.05 1 108 33 33 PRO C C 177.5279 0.04 1 109 33 33 PRO CA C 62.5537 0.33 1 110 33 33 PRO CB C 31.1963 0.33 1 111 34 34 TYR H H 8.2618 0.01 1 112 34 34 TYR CA C 59.7607 0.33 1 113 34 34 TYR CB C 37.6829 0.33 1 114 34 34 TYR N N 119.0508 0.05 1 115 35 35 THR H H 7.6941 0.01 1 116 35 35 THR C C 175.7066 0.04 1 117 35 35 THR CA C 62.5553 0.33 1 118 35 35 THR CB C 69.0088 0.33 1 119 35 35 THR N N 112.692 0.05 1 120 36 36 SER H H 7.8755 0.01 1 121 36 36 SER C C 174.7128 0.04 1 122 36 36 SER CA C 59.5085 0.33 1 123 36 36 SER CB C 62.8485 0.33 1 124 36 36 SER N N 116.7959 0.05 1 125 37 37 TYR H H 7.8015 0.01 1 126 37 37 TYR C C 176.4471 0.04 1 127 37 37 TYR CA C 58.7992 0.33 1 128 37 37 TYR CB C 37.7715 0.33 1 129 37 37 TYR N N 120.9886 0.05 1 130 38 38 GLY H H 7.8244 0.01 1 131 38 38 GLY C C 173.6345 0.04 1 132 38 38 GLY CA C 45.256 0.33 1 133 38 38 GLY N N 108.4964 0.05 1 134 39 39 TYR H H 7.5782 0.01 1 135 39 39 TYR C C 174.941 0.04 1 136 39 39 TYR CA C 57.9177 0.33 1 137 39 39 TYR CB C 38.2583 0.33 1 138 39 39 TYR N N 119.9254 0.05 1 139 40 40 GLU H H 7.7802 0.01 1 140 40 40 GLU C C 173.5276 0.04 1 141 40 40 GLU CA C 53.2847 0.33 1 142 40 40 GLU CB C 28.4052 0.33 1 143 40 40 GLU N N 122.5334 0.05 1 144 42 42 MET C C 177.2513 0.04 1 145 42 42 MET CA C 55.522 0.33 1 146 43 43 GLY H H 8.0798 0.01 1 147 43 43 GLY C C 175.1155 0.04 1 148 43 43 GLY CA C 45.5422 0.33 1 149 43 43 GLY N N 108.7432 0.05 1 150 44 44 GLY H H 8.0584 0.01 1 151 44 44 GLY C C 174.6958 0.04 1 152 44 44 GLY CA C 45.0253 0.33 1 153 44 44 GLY N N 108.8315 0.05 1 154 45 45 TRP H H 7.757 0.01 1 155 45 45 TRP CB C 29.8015 0.33 1 156 45 45 TRP N N 121.494 0.05 1 157 57 57 GLN C C 176.0113 0.04 1 158 57 57 GLN CA C 55.3174 0.33 1 159 57 57 GLN CB C 32.3388 0.33 1 160 58 58 THR H H 7.9893 0.01 1 161 58 58 THR CA C 58.8699 0.33 1 162 58 58 THR CB C 69.1847 0.33 1 163 58 58 THR N N 115.4168 0.05 1 164 59 59 PRO C C 174.6964 0.04 1 165 59 59 PRO CA C 62.2811 0.33 1 166 59 59 PRO CB C 31.1072 0.33 1 167 60 60 GLN H H 7.961 0.01 1 168 60 60 GLN CA C 55.5773 0.33 1 169 60 60 GLN CB C 28.5676 0.33 1 170 60 60 GLN N N 118.7506 0.05 1 171 61 61 SER C C 174.3722 0.04 1 172 61 61 SER CA C 58.3458 0.33 1 173 61 61 SER CB C 62.9107 0.33 1 174 62 62 HIS H H 8.1633 0.01 1 175 62 62 HIS C C 173.5299 0.04 1 176 62 62 HIS CA C 54.9762 0.33 1 177 62 62 HIS CB C 28.3807 0.33 1 178 62 62 HIS N N 119.799 0.05 1 179 63 63 ALA H H 8.1044 0.01 1 180 63 63 ALA C C 177.3295 0.04 1 181 63 63 ALA CA C 52.3874 0.33 1 182 63 63 ALA CB C 18.4376 0.33 1 183 63 63 ALA N N 124.1033 0.05 1 184 64 64 LEU H H 7.9252 0.01 1 185 64 64 LEU C C 176.3602 0.04 1 186 64 64 LEU CA C 54.5153 0.33 1 187 64 64 LEU CB C 41.1418 0.33 1 188 64 64 LEU N N 120.3493 0.05 1 189 65 65 GLN H H 7.9569 0.01 1 190 65 65 GLN C C 173.21 0.04 1 191 65 65 GLN CA C 52.7627 0.33 1 192 65 65 GLN CB C 28.6206 0.33 1 193 65 65 GLN N N 120.5773 0.05 1 194 66 66 PRO C C 176.7712 0.04 1 195 66 66 PRO CA C 62.8827 0.33 1 196 66 66 PRO CB C 31.1372 0.33 1 197 67 67 HIS H H 8.384 0.01 1 198 67 67 HIS C C 174.1166 0.04 1 199 67 67 HIS CA C 54.9872 0.33 1 200 67 67 HIS CB C 28.1114 0.33 1 201 67 67 HIS N N 117.4681 0.05 1 202 68 68 HIS H H 8.0556 0.01 1 203 68 68 HIS C C 173.3252 0.04 1 204 68 68 HIS CA C 55.2311 0.33 1 205 68 68 HIS CB C 28.4667 0.33 1 206 68 68 HIS N N 117.5062 0.05 1 207 69 69 HIS H H 8.223 0.01 1 208 69 69 HIS C C 173.5854 0.04 1 209 69 69 HIS CA C 54.9199 0.33 1 210 69 69 HIS CB C 28.8034 0.33 1 211 69 69 HIS N N 117.8644 0.05 1 212 70 70 ILE H H 8.0063 0.01 1 213 70 70 ILE C C 174.6502 0.04 1 214 70 70 ILE CA C 58.4974 0.33 1 215 70 70 ILE CB C 37.2629 0.33 1 216 70 70 ILE N N 122.5345 0.05 1 217 71 71 PRO C C 175.4714 0.04 1 218 71 71 PRO CA C 63.0412 0.33 1 219 71 71 PRO CB C 30.8464 0.33 1 220 72 72 MET H H 7.7962 0.01 1 221 72 72 MET C C 175.577 0.04 1 222 72 72 MET CA C 55.0828 0.33 1 223 72 72 MET CB C 32.4258 0.33 1 224 72 72 MET N N 117.9606 0.05 1 225 73 73 VAL H H 7.876 0.01 1 226 73 73 VAL C C 174.6237 0.04 1 227 73 73 VAL CA C 59.7531 0.33 1 228 73 73 VAL CB C 31.5989 0.33 1 229 73 73 VAL N N 121.7717 0.05 1 230 78 78 PRO C C 177.1399 0.04 1 231 78 78 PRO CA C 62.9636 0.33 1 232 78 78 PRO CB C 31.3156 0.33 1 233 79 79 GLY H H 8.1992 0.01 1 234 79 79 GLY CA C 44.3349 0.33 1 235 79 79 GLY N N 109.0458 0.05 1 236 80 80 ILE H H 7.8898 0.01 1 237 80 80 ILE C C 174.8919 0.04 1 238 80 80 ILE CA C 59.8854 0.33 1 239 80 80 ILE CB C 37.4177 0.33 1 240 80 80 ILE N N 121.5728 0.05 1 241 84 84 PRO C C 176.4422 0.04 1 242 84 84 PRO CA C 62.7287 0.33 1 243 84 84 PRO CB C 31.224 0.33 1 244 85 85 MET H H 8.1939 0.01 1 245 85 85 MET C C 175.5926 0.04 1 246 85 85 MET CA C 55.4113 0.33 1 247 85 85 MET CB C 32.7197 0.33 1 248 85 85 MET N N 120.4694 0.05 1 249 86 86 MET H H 7.9663 0.01 1 250 86 86 MET C C 173.9015 0.04 1 251 86 86 MET CA C 53.0308 0.33 1 252 86 86 MET CB C 32.3163 0.33 1 253 86 86 MET N N 121.4307 0.05 1 254 87 87 PRO C C 175.683 0.04 1 255 87 87 PRO CA C 62.3549 0.33 1 256 87 87 PRO CB C 30.7484 0.33 1 257 88 88 LEU H H 7.826 0.01 1 258 88 88 LEU C C 175.7078 0.04 1 259 88 88 LEU CA C 52.3893 0.33 1 260 88 88 LEU N N 121.406 0.05 1 261 89 89 PRO C C 177.4388 0.04 1 262 89 89 PRO CA C 63.1885 0.33 1 263 89 89 PRO CB C 30.9424 0.33 1 264 90 90 GLY H H 8.2233 0.01 1 265 90 90 GLY C C 174.5514 0.04 1 266 90 90 GLY CA C 45.0663 0.33 1 267 90 90 GLY N N 108.1868 0.05 1 268 91 91 GLN H H 7.9555 0.01 1 269 91 91 GLN C C 175.899 0.04 1 270 91 91 GLN CA C 55.5403 0.33 1 271 91 91 GLN CB C 28.1853 0.33 1 272 91 91 GLN N N 118.6206 0.05 1 273 92 92 HIS H H 8.2601 0.01 1 274 92 92 HIS C C 173.9724 0.04 1 275 92 92 HIS CA C 54.9617 0.33 1 276 92 92 HIS CB C 28.1575 0.33 1 277 92 92 HIS N N 118.2974 0.05 1 278 93 93 SER H H 8.1379 0.01 1 279 93 93 SER C C 174.2877 0.04 1 280 93 93 SER CA C 58.1545 0.33 1 281 93 93 SER CB C 63.2821 0.33 1 282 93 93 SER N N 116.1888 0.05 1 283 94 94 MET H H 8.2214 0.01 1 284 94 94 MET C C 175.5617 0.04 1 285 94 94 MET CA C 55.2134 0.33 1 286 94 94 MET CB C 32.2722 0.33 1 287 94 94 MET N N 121.9432 0.05 1 288 95 95 THR H H 8.0044 0.01 1 289 95 95 THR C C 175.5624 0.04 1 290 95 95 THR CA C 58.9922 0.33 1 291 95 95 THR CB C 69.2289 0.33 1 292 95 95 THR N N 115.6758 0.05 1 293 96 96 PRO C C 177.1503 0.04 1 294 96 96 PRO CA C 63.2809 0.33 1 295 96 96 PRO CB C 31.1299 0.33 1 296 97 97 THR H H 7.9774 0.01 1 297 97 97 THR C C 174.5242 0.04 1 298 97 97 THR CA C 61.7783 0.33 1 299 97 97 THR CB C 69.2741 0.33 1 300 97 97 THR N N 112.9725 0.05 1 301 98 98 GLN H H 7.9618 0.01 1 302 98 98 GLN C C 175.5083 0.04 1 303 98 98 GLN CA C 55.1585 0.33 1 304 98 98 GLN CB C 28.4033 0.33 1 305 98 98 GLN N N 120.8182 0.05 1 306 99 99 HIS H H 8.1494 0.01 1 307 99 99 HIS C C 173.7168 0.04 1 308 99 99 HIS CA C 54.9497 0.33 1 309 99 99 HIS CB C 28.5108 0.33 1 310 99 99 HIS N N 118.5693 0.05 1 311 100 100 HIS H H 8.1814 0.01 1 312 100 100 HIS C C 173.1992 0.04 1 313 100 100 HIS CA C 54.8093 0.33 1 314 100 100 HIS CB C 28.7691 0.33 1 315 100 100 HIS N N 118.7654 0.05 1 316 101 101 GLN H H 8.3224 0.01 1 317 101 101 GLN C C 173.7975 0.04 1 318 101 101 GLN CA C 53.5094 0.33 1 319 101 101 GLN CB C 28.3187 0.33 1 320 101 101 GLN N N 122.1837 0.05 1 321 102 102 PRO C C 175.6569 0.04 1 322 102 102 PRO CA C 62.5844 0.33 1 323 102 102 PRO CB C 30.8548 0.33 1 324 103 103 ASN H H 7.9232 0.01 1 325 103 103 ASN C C 174.1779 0.04 1 326 103 103 ASN CA C 53.2482 0.33 1 327 103 103 ASN CB C 38.4412 0.33 1 328 103 103 ASN N N 116.8914 0.05 1 329 104 104 LEU H H 7.6667 0.01 1 330 104 104 LEU C C 175.8498 0.04 1 331 104 104 LEU CA C 52.3188 0.33 1 332 104 104 LEU CB C 40.5523 0.33 1 333 104 104 LEU N N 120.5575 0.05 1 334 105 105 PRO C C 176.6303 0.04 1 335 105 105 PRO CA C 63.0694 0.33 1 336 105 105 PRO CB C 31.2836 0.33 1 337 106 106 LEU H H 8.0593 0.01 1 338 106 106 LEU C C 175.4231 0.04 1 339 106 106 LEU CA C 54.7503 0.33 1 340 106 106 LEU CB C 41.2186 0.33 1 341 106 106 LEU N N 121.6566 0.05 1 342 116 116 PRO C C 177.0024 0.04 1 343 116 116 PRO CA C 62.8076 0.33 1 344 116 116 PRO CB C 31.1963 0.33 1 345 117 117 VAL H H 8.2358 0.01 1 346 117 117 VAL C C 176.5555 0.04 1 347 117 117 VAL CA C 62.7136 0.33 1 348 117 117 VAL CB C 31.2736 0.33 1 349 117 117 VAL N N 118.3818 0.05 1 350 118 118 GLN H H 8.1067 0.01 1 351 118 118 GLN CB C 29.2938 0.33 1 352 118 118 GLN N N 120.2097 0.05 1 353 121 121 PRO C C 176.5394 0.04 1 354 121 121 PRO CA C 62.6407 0.33 1 355 121 121 PRO CB C 31.1472 0.33 1 356 122 122 HIS H H 8.2453 0.01 1 357 122 122 HIS C C 173.7188 0.04 1 358 122 122 HIS CA C 54.6826 0.33 1 359 122 122 HIS CB C 28.8781 0.33 1 360 122 122 HIS N N 118.2063 0.05 1 361 123 123 GLN H H 8.3122 0.01 1 362 123 123 GLN C C 173.7825 0.04 1 363 123 123 GLN CA C 53.4116 0.33 1 364 123 123 GLN CB C 28.0244 0.33 1 365 123 123 GLN N N 122.5762 0.05 1 366 124 124 PRO C C 177.0445 0.04 1 367 124 124 PRO CA C 61.7617 0.33 1 368 124 124 PRO CB C 31.5608 0.33 1 369 125 125 LEU H H 7.9701 0.01 1 370 125 125 LEU C C 176.3981 0.04 1 371 125 125 LEU CA C 54.8511 0.33 1 372 125 125 LEU CB C 41.1658 0.33 1 373 125 125 LEU N N 120.7314 0.05 1 374 126 126 GLN H H 7.9688 0.01 1 375 126 126 GLN C C 173.602 0.04 1 376 126 126 GLN CA C 53.043 0.33 1 377 126 126 GLN CB C 28.5322 0.33 1 378 126 126 GLN N N 119.8274 0.05 1 379 127 127 PRO C C 176.7252 0.04 1 380 127 127 PRO CA C 62.9142 0.33 1 381 127 127 PRO CB C 30.9424 0.33 1 382 128 128 GLN H H 8.2526 0.01 1 383 128 128 GLN C C 175.5785 0.04 1 384 128 128 GLN CA C 55.4598 0.33 1 385 128 128 GLN CB C 28.6965 0.33 1 386 128 128 GLN N N 119.3412 0.05 1 387 129 129 SER H H 7.9624 0.01 1 388 129 129 SER C C 175.579 0.04 1 389 129 129 SER CA C 55.6203 0.33 1 390 129 129 SER CB C 62.9832 0.33 1 391 129 129 SER N N 115.9403 0.05 1 392 130 130 PRO C C 176.7083 0.04 1 393 130 130 PRO CA C 63.1538 0.33 1 394 130 130 PRO CB C 31.1345 0.33 1 395 131 131 MET H H 8.0332 0.01 1 396 131 131 MET C C 175.331 0.04 1 397 131 131 MET CA C 55.1317 0.33 1 398 131 131 MET CB C 32.1097 0.33 1 399 131 131 MET N N 119.2176 0.05 1 400 132 132 HIS H H 7.8901 0.01 1 401 132 132 HIS C C 171.9016 0.04 1 402 132 132 HIS CA C 52.9015 0.33 1 403 132 132 HIS CB C 28.2073 0.33 1 404 132 132 HIS N N 117.4322 0.05 1 405 136 136 PRO C C 175.8753 0.04 1 406 136 136 PRO CA C 62.6963 0.33 1 407 136 136 PRO CB C 31.1016 0.33 1 408 137 137 LEU H H 8.2749 0.01 1 409 137 137 LEU C C 174.2262 0.04 1 410 137 137 LEU CA C 52.6498 0.33 1 411 137 137 LEU CB C 38.2301 0.33 1 412 137 137 LEU N N 119.0749 0.05 1 413 138 138 LEU H H 7.8616 0.01 1 414 138 138 LEU C C 175.1187 0.04 1 415 138 138 LEU CA C 52.3961 0.33 1 416 138 138 LEU CB C 41.4796 0.33 1 417 138 138 LEU N N 122.5238 0.05 1 418 139 139 PRO C C 175.5987 0.04 1 419 139 139 PRO CA C 62.5445 0.33 1 420 139 139 PRO CB C 31.0275 0.33 1 421 140 140 GLN H H 8.1759 0.01 1 422 140 140 GLN C C 172.7799 0.04 1 423 140 140 GLN CA C 52.5157 0.33 1 424 140 140 GLN CB C 27.4971 0.33 1 425 140 140 GLN N N 115.7611 0.05 1 426 142 142 PRO C C 175.4992 0.04 1 427 142 142 PRO CA C 62.2585 0.33 1 428 142 142 PRO CB C 29.906 0.33 1 429 143 143 LEU H H 7.6088 0.01 1 430 143 143 LEU C C 174.9083 0.04 1 431 143 143 LEU CA C 52.2434 0.33 1 432 143 143 LEU CB C 41.002 0.33 1 433 143 143 LEU N N 121.0065 0.05 1 434 145 145 PRO C C 177.4098 0.04 1 435 145 145 PRO CA C 63.4737 0.33 1 436 145 145 PRO CB C 30.9491 0.33 1 437 146 146 MET H H 8.1874 0.01 1 438 146 146 MET C C 175.954 0.04 1 439 146 146 MET CA C 55.6696 0.33 1 440 146 146 MET CB C 30.4976 0.33 1 441 146 146 MET N N 116.9058 0.05 1 442 147 147 PHE H H 7.636 0.01 1 443 147 147 PHE C C 174.9 0.04 1 444 147 147 PHE CA C 58.0551 0.33 1 445 147 147 PHE CB C 39.0221 0.33 1 446 147 147 PHE N N 120.1803 0.05 1 447 148 148 SER H H 7.6149 0.01 1 448 148 148 SER C C 175.026 0.04 1 449 148 148 SER CA C 56.9678 0.33 1 450 148 148 SER CB C 63.74 0.33 1 451 148 148 SER N N 117.5876 0.05 1 452 149 149 MET H H 8.4749 0.01 1 453 149 149 MET C C 177.5353 0.04 1 454 149 149 MET CA C 56.8386 0.33 1 455 149 149 MET CB C 31.0561 0.33 1 456 149 149 MET N N 124.5229 0.05 1 457 150 150 GLN H H 8.0539 0.01 1 458 150 150 GLN C C 177.5148 0.04 1 459 150 150 GLN CA C 58.0 0.33 1 460 150 150 GLN CB C 27.6344 0.33 1 461 150 150 GLN N N 116.8531 0.05 1 462 151 151 SER H H 7.6705 0.01 1 463 151 151 SER C C 174.5184 0.04 1 464 151 151 SER CA C 59.3813 0.33 1 465 151 151 SER CB C 62.6212 0.33 1 466 151 151 SER N N 113.9813 0.05 1 467 152 152 LEU H H 7.502 0.01 1 468 152 152 LEU C C 177.2117 0.04 1 469 152 152 LEU CA C 55.4089 0.33 1 470 152 152 LEU CB C 42.102 0.33 1 471 152 152 LEU N N 121.2267 0.05 1 472 153 153 LEU H H 7.409 0.01 1 473 153 153 LEU C C 175.4856 0.04 1 474 153 153 LEU CA C 55.6965 0.33 1 475 153 153 LEU CB C 39.5756 0.33 1 476 153 153 LEU N N 118.3439 0.05 1 477 154 154 PRO C C 176.5166 0.04 1 478 154 154 PRO CA C 63.5493 0.33 1 479 154 154 PRO CB C 30.6886 0.33 1 480 155 155 ASP H H 7.9683 0.01 1 481 155 155 ASP C C 175.1774 0.04 1 482 155 155 ASP CA C 52.9425 0.33 1 483 155 155 ASP CB C 38.214 0.33 1 484 155 155 ASP N N 116.3705 0.05 1 485 156 156 LEU H H 7.6786 0.01 1 486 156 156 LEU C C 175.9022 0.04 1 487 156 156 LEU CA C 52.777 0.33 1 488 156 156 LEU CB C 41.4544 0.33 1 489 156 156 LEU N N 121.8435 0.05 1 490 157 157 PRO C C 176.0396 0.04 1 491 157 157 PRO CA C 62.8516 0.33 1 492 157 157 PRO CB C 29.4875 0.33 1 493 158 158 LEU H H 7.557 0.01 1 494 158 158 LEU C C 177.4935 0.04 1 495 158 158 LEU CA C 55.3076 0.33 1 496 158 158 LEU CB C 40.9692 0.33 1 497 158 158 LEU N N 120.2105 0.05 1 498 159 159 GLU H H 8.1077 0.01 1 499 159 159 GLU C C 175.5826 0.04 1 500 159 159 GLU CA C 56.1592 0.33 1 501 159 159 GLU CB C 27.8794 0.33 1 502 159 159 GLU N N 117.9496 0.05 1 503 160 160 ALA H H 7.6936 0.01 1 504 160 160 ALA C C 176.5985 0.04 1 505 160 160 ALA CA C 51.3028 0.33 1 506 160 160 ALA CB C 18.821 0.33 1 507 160 160 ALA N N 121.7705 0.05 1 508 161 161 TRP H H 7.7779 0.01 1 509 161 161 TRP C C 175.0996 0.04 1 510 161 161 TRP CA C 55.3539 0.33 1 511 161 161 TRP CB C 28.2664 0.33 1 512 161 161 TRP N N 121.2936 0.05 1 513 162 162 PRO C C 176.044 0.04 1 514 162 162 PRO CA C 63.3662 0.33 1 515 162 162 PRO CB C 30.7856 0.33 1 516 163 163 ALA H H 7.6587 0.01 1 517 163 163 ALA C C 178.0054 0.04 1 518 163 163 ALA CA C 52.282 0.33 1 519 163 163 ALA CB C 18.2458 0.33 1 520 163 163 ALA N N 121.7377 0.05 1 521 164 164 THR H H 7.8265 0.01 1 522 164 164 THR C C 174.7844 0.04 1 523 164 164 THR CA C 61.6469 0.33 1 524 164 164 THR CB C 69.3472 0.33 1 525 164 164 THR N N 111.8272 0.05 1 526 165 165 ASP H H 8.169 0.01 1 527 165 165 ASP C C 176.2601 0.04 1 528 165 165 ASP CA C 53.7557 0.33 1 529 165 165 ASP CB C 38.9297 0.33 1 530 165 165 ASP N N 121.046 0.05 1 531 166 166 LYS H H 8.0944 0.01 1 532 166 166 LYS C C 176.9999 0.04 1 533 166 166 LYS CA C 56.7243 0.33 1 534 166 166 LYS CB C 31.5813 0.33 1 535 166 166 LYS N N 121.3018 0.05 1 536 167 167 THR H H 7.84 0.01 1 537 167 167 THR C C 175.0838 0.04 1 538 167 167 THR CA C 62.136 0.33 1 539 167 167 THR CB C 69.1358 0.33 1 540 167 167 THR N N 112.3751 0.05 1 541 168 168 LYS H H 7.8638 0.01 1 542 168 168 LYS C C 177.1758 0.04 1 543 168 168 LYS CA C 56.5981 0.33 1 544 168 168 LYS CB C 31.4647 0.33 1 545 168 168 LYS N N 122.1127 0.05 1 546 169 169 ARG H H 7.9245 0.01 1 547 169 169 ARG C C 176.4767 0.04 1 548 169 169 ARG CA C 56.2091 0.33 1 549 169 169 ARG CB C 29.5263 0.33 1 550 169 169 ARG N N 120.3652 0.05 1 551 170 170 GLU H H 7.9658 0.01 1 552 170 170 GLU C C 175.9723 0.04 1 553 170 170 GLU CA C 55.4102 0.33 1 554 170 170 GLU CB C 28.5712 0.33 1 555 170 170 GLU N N 120.2674 0.05 1 556 171 171 GLU H H 8.1615 0.01 1 557 171 171 GLU C C 175.8875 0.04 1 558 171 171 GLU CA C 55.5706 0.33 1 559 171 171 GLU CB C 28.4856 0.33 1 560 171 171 GLU N N 122.3594 0.05 1 561 172 172 VAL H H 8.0838 0.01 1 562 172 172 VAL C C 175.1601 0.04 1 563 172 172 VAL CA C 61.682 0.33 1 564 172 172 VAL CB C 31.966 0.33 1 565 172 172 VAL N N 122.1839 0.05 1 566 173 173 ASP H H 8.0046 0.01 1 567 173 173 ASP CA C 54.3002 0.33 1 568 173 173 ASP CB C 40.2103 0.33 1 569 173 173 ASP N N 128.2287 0.05 1 stop_ save_