data_15988 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TonB2 PROTEIN FROM Vibrio anguillarum ; _BMRB_accession_number 15988 _BMRB_flat_file_name bmr15988.str _Entry_type original _Submission_date 2008-10-15 _Accession_date 2008-10-15 _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 Lopez Claudia S. . 2 Peacock Sean R. . 3 Crosa Jorge H. . 4 Vogel Hans J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 532 "13C chemical shifts" 279 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-09 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 6375 'TonB C-terminal Domain monomer' stop_ _Original_release_date 2008-10-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; MOLECULAR CHARACTERIZATION OF THE TonB2 PROTEIN FROM Vibrio anguillarum ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18973471 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lopez Claudia S. . 2 Peacock Sean R. . 3 Crosa Jorge H. . 4 Vogel Hans J. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical Journal' _Journal_volume 418 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 49 _Page_last 59 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TonB2-CTD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TonB-CTD $TonB2-CTD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Energy Transduction' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TonB2-CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TonB2-CTD _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Energy Transduction' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; AHPFTSAPTFGDFGSNQQAM PLYRVEPVYPSRALKRGVEG FVTLSFTIDTTGKAVDINVV DANPKRMFEREAMQALKKWK YQPQIVDGKAIEQPGQTVTV EFKIAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 ALA 2 102 HIS 3 103 PRO 4 104 PHE 5 105 THR 6 106 SER 7 107 ALA 8 108 PRO 9 109 THR 10 110 PHE 11 111 GLY 12 112 ASP 13 113 PHE 14 114 GLY 15 115 SER 16 116 ASN 17 117 GLN 18 118 GLN 19 119 ALA 20 120 MET 21 121 PRO 22 122 LEU 23 123 TYR 24 124 ARG 25 125 VAL 26 126 GLU 27 127 PRO 28 128 VAL 29 129 TYR 30 130 PRO 31 131 SER 32 132 ARG 33 133 ALA 34 134 LEU 35 135 LYS 36 136 ARG 37 137 GLY 38 138 VAL 39 139 GLU 40 140 GLY 41 141 PHE 42 142 VAL 43 143 THR 44 144 LEU 45 145 SER 46 146 PHE 47 147 THR 48 148 ILE 49 149 ASP 50 150 THR 51 151 THR 52 152 GLY 53 153 LYS 54 154 ALA 55 155 VAL 56 156 ASP 57 157 ILE 58 158 ASN 59 159 VAL 60 160 VAL 61 161 ASP 62 162 ALA 63 163 ASN 64 164 PRO 65 165 LYS 66 166 ARG 67 167 MET 68 168 PHE 69 169 GLU 70 170 ARG 71 171 GLU 72 172 ALA 73 173 MET 74 174 GLN 75 175 ALA 76 176 LEU 77 177 LYS 78 178 LYS 79 179 TRP 80 180 LYS 81 181 TYR 82 182 GLN 83 183 PRO 84 184 GLN 85 185 ILE 86 186 VAL 87 187 ASP 88 188 GLY 89 189 LYS 90 190 ALA 91 191 ILE 92 192 GLU 93 193 GLN 94 194 PRO 95 195 GLY 96 196 GLN 97 197 THR 98 198 VAL 99 199 THR 100 200 VAL 101 201 GLU 102 202 PHE 103 203 LYS 104 204 ILE 105 205 ALA 106 206 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 AAV48777 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TonB2-CTD 'Listonella Anguillarum' 55601 Bacteria . Vibrio Anguillarum 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 $TonB2-CTD 'recombinant technology' . Escherichia coli . pET200 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 $TonB2-CTD 0.5 mM '[U-100% 13C; U-100% 15N]' D2O 90 % 'natural abundance' DSS 1 mM 'natural abundance' H2O 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 102.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 100 . mM pH 7 . 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_assignments_tonb2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 TonB-CTD _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 1 104 4 PHE H H 8.600 0.04 1 2 104 4 PHE CA C 56.720 0.50 1 3 104 4 PHE CB C 40.430 0.50 1 4 104 4 PHE N N 130.720 0.50 1 5 105 5 THR H H 8.890 0.04 1 6 105 5 THR CA C 61.630 0.50 1 7 105 5 THR CB C 71.354 0.50 1 8 105 5 THR N N 117.580 0.50 1 9 106 6 SER H H 7.550 0.04 1 10 106 6 SER CA C 57.580 0.50 1 11 106 6 SER CB C 69.713 0.50 1 12 106 6 SER N N 117.900 0.50 1 13 107 7 ALA H H 7.900 0.04 1 14 107 7 ALA CA C 54.630 0.50 1 15 107 7 ALA CB C 19.300 0.50 1 16 107 7 ALA N N 125.440 0.50 1 17 109 9 THR H H 8.760 0.04 1 18 109 9 THR HA H 3.942 0.04 1 19 109 9 THR HB H 3.942 0.04 1 20 109 9 THR CA C 58.500 0.50 1 21 109 9 THR CB C 67.090 0.50 1 22 109 9 THR N N 122.410 0.50 1 23 110 10 PHE H H 8.270 0.04 1 24 110 10 PHE HA H 4.696 0.04 1 25 110 10 PHE HB2 H 3.096 0.04 2 26 110 10 PHE CA C 58.360 0.50 1 27 110 10 PHE CB C 40.340 0.50 1 28 110 10 PHE N N 121.940 0.50 1 29 111 11 GLY H H 8.260 0.04 1 30 111 11 GLY HA2 H 3.817 0.04 2 31 111 11 GLY HA3 H 3.817 0.04 2 32 111 11 GLY CA C 45.700 0.50 1 33 111 11 GLY N N 110.520 0.50 1 34 112 12 ASP H H 8.100 0.04 1 35 112 12 ASP HA H 4.554 0.04 1 36 112 12 ASP HB2 H 2.525 0.04 2 37 112 12 ASP CA C 54.830 0.50 1 38 112 12 ASP CB C 41.900 0.50 1 39 112 12 ASP N N 120.410 0.50 1 40 113 13 PHE H H 8.310 0.04 1 41 113 13 PHE HA H 4.500 0.04 1 42 113 13 PHE HB2 H 3.059 0.04 2 43 113 13 PHE HB3 H 3.330 0.04 2 44 113 13 PHE CA C 58.580 0.50 1 45 113 13 PHE CB C 40.090 0.50 1 46 113 13 PHE N N 121.050 0.50 1 47 114 14 GLY H H 8.400 0.04 1 48 114 14 GLY HA2 H 3.881 0.04 2 49 114 14 GLY HA3 H 3.881 0.04 2 50 114 14 GLY CA C 46.200 0.50 1 51 114 14 GLY N N 110.160 0.50 1 52 115 15 SER H H 8.210 0.04 1 53 115 15 SER HA H 4.330 0.04 1 54 115 15 SER HB2 H 3.785 0.04 2 55 115 15 SER CA C 58.900 0.50 1 56 115 15 SER CB C 64.400 0.50 1 57 115 15 SER N N 115.660 0.50 1 58 116 16 ASN H H 8.480 0.04 1 59 116 16 ASN HA H 4.801 0.04 1 60 116 16 ASN HB2 H 2.813 0.04 2 61 116 16 ASN HB3 H 2.813 0.04 2 62 116 16 ASN HD21 H 7.594 0.04 2 63 116 16 ASN HD22 H 6.953 0.04 2 64 116 16 ASN CA C 53.830 0.50 1 65 116 16 ASN CB C 39.610 0.50 1 66 116 16 ASN N N 120.550 0.50 1 67 116 16 ASN ND2 N 112.840 0.50 1 68 117 17 GLN H H 8.400 0.04 1 69 117 17 GLN HA H 4.297 0.04 1 70 117 17 GLN HB2 H 1.979 0.04 2 71 117 17 GLN HB3 H 1.979 0.04 2 72 117 17 GLN HG2 H 2.328 0.04 2 73 117 17 GLN HG3 H 2.328 0.04 2 74 117 17 GLN CA C 56.676 0.50 1 75 117 17 GLN CB C 29.885 0.50 1 76 117 17 GLN N N 120.760 0.50 1 77 118 18 GLN H H 8.429 0.04 1 78 118 18 GLN HA H 4.479 0.04 1 79 118 18 GLN HB2 H 2.095 0.04 2 80 118 18 GLN HB3 H 2.095 0.04 2 81 118 18 GLN HG2 H 2.413 0.04 2 82 118 18 GLN HG3 H 2.413 0.04 2 83 118 18 GLN CA C 56.322 0.50 1 84 118 18 GLN CB C 30.045 0.50 1 85 118 18 GLN N N 122.120 0.50 1 86 119 19 ALA H H 8.672 0.04 1 87 119 19 ALA HA H 4.420 0.04 1 88 119 19 ALA HB H 1.393 0.04 1 89 119 19 ALA CA C 52.603 0.50 1 90 119 19 ALA CB C 20.410 0.50 1 91 119 19 ALA N N 127.088 0.50 1 92 120 20 MET H H 8.807 0.04 1 93 120 20 MET HA H 5.150 0.04 1 94 120 20 MET HB2 H 2.044 0.04 2 95 120 20 MET HB3 H 2.044 0.04 2 96 120 20 MET HE H 0.764 0.04 1 97 120 20 MET HG2 H 2.600 0.04 2 98 120 20 MET HG3 H 2.600 0.04 2 99 120 20 MET CA C 52.876 0.50 1 100 120 20 MET CB C 33.728 0.50 1 101 120 20 MET CE C 17.680 0.50 1 102 120 20 MET CG C 32.446 0.50 1 103 120 20 MET N N 122.332 0.50 1 104 121 21 PRO HA H 3.780 0.04 1 105 121 21 PRO HB2 H 1.260 0.04 2 106 121 21 PRO HB3 H 1.260 0.04 2 107 121 21 PRO HD2 H 3.731 0.04 2 108 121 21 PRO HD3 H 3.996 0.04 2 109 121 21 PRO HG2 H 1.456 0.04 2 110 121 21 PRO HG3 H 1.639 0.04 2 111 121 21 PRO CA C 63.620 0.50 1 112 121 21 PRO CB C 31.300 0.50 1 113 121 21 PRO CD C 51.197 0.50 1 114 121 21 PRO CG C 27.524 0.50 1 115 122 22 LEU H H 8.820 0.04 1 116 122 22 LEU HA H 4.190 0.04 1 117 122 22 LEU HB2 H 1.455 0.04 2 118 122 22 LEU HB3 H 1.455 0.04 2 119 122 22 LEU HD1 H 0.888 0.04 4 120 122 22 LEU HD2 H 0.888 0.04 4 121 122 22 LEU HG H 0.840 0.04 1 122 122 22 LEU CA C 56.527 0.50 1 123 122 22 LEU CB C 43.756 0.50 1 124 122 22 LEU CD1 C 23.539 0.50 2 125 122 22 LEU CD2 C 23.539 0.50 2 126 122 22 LEU CG C 25.649 0.50 1 127 122 22 LEU N N 122.530 0.50 1 128 123 23 TYR H H 7.550 0.04 1 129 123 23 TYR HA H 4.527 0.04 1 130 123 23 TYR HB2 H 2.598 0.04 2 131 123 23 TYR HB3 H 2.942 0.04 2 132 123 23 TYR HD1 H 7.105 0.04 3 133 123 23 TYR HE1 H 6.775 0.04 3 134 123 23 TYR CA C 57.806 0.50 1 135 123 23 TYR CB C 42.036 0.50 1 136 123 23 TYR N N 117.900 0.50 1 137 124 24 ARG H H 7.900 0.04 1 138 124 24 ARG HA H 3.180 0.04 1 139 124 24 ARG HB2 H 0.257 0.04 2 140 124 24 ARG HB3 H 0.566 0.04 2 141 124 24 ARG HD2 H 2.527 0.04 2 142 124 24 ARG HD3 H 2.228 0.04 2 143 124 24 ARG HG2 H 0.302 0.04 2 144 124 24 ARG HG3 H 0.081 0.04 2 145 124 24 ARG CA C 54.244 0.50 1 146 124 24 ARG CB C 33.232 0.50 1 147 124 24 ARG CD C 43.462 0.50 1 148 124 24 ARG CG C 26.352 0.50 1 149 124 24 ARG N N 125.440 0.50 1 150 125 25 VAL HA H 4.125 0.04 1 151 125 25 VAL HB H 1.954 0.04 1 152 125 25 VAL HG2 H 0.922 0.04 4 153 125 25 VAL CA C 60.896 0.50 1 154 125 25 VAL CB C 35.297 0.50 1 155 125 25 VAL CG2 C 22.133 0.50 2 156 126 26 GLU H H 8.641 0.04 1 157 126 26 GLU HA H 4.511 0.04 1 158 126 26 GLU HB2 H 2.082 0.04 2 159 126 26 GLU HB3 H 1.790 0.04 2 160 126 26 GLU HG2 H 2.389 0.04 2 161 126 26 GLU HG3 H 2.284 0.04 2 162 126 26 GLU CA C 54.478 0.50 1 163 126 26 GLU CB C 29.130 0.50 1 164 126 26 GLU CG C 36.195 0.50 1 165 126 26 GLU N N 125.737 0.50 1 166 127 27 PRO HA H 4.450 0.04 1 167 127 27 PRO HB2 H 1.612 0.04 2 168 127 27 PRO HB3 H 1.925 0.04 2 169 127 27 PRO HD2 H 3.470 0.04 2 170 127 27 PRO HD3 H 3.730 0.04 2 171 127 27 PRO HG2 H 1.220 0.04 2 172 127 27 PRO HG3 H 1.480 0.04 2 173 127 27 PRO CA C 62.534 0.50 1 174 127 27 PRO CB C 32.693 0.50 1 175 127 27 PRO CD C 50.490 0.50 1 176 127 27 PRO CG C 27.760 0.50 1 177 128 28 VAL H H 8.489 0.04 1 178 128 28 VAL HA H 3.851 0.04 1 179 128 28 VAL HB H 1.965 0.04 1 180 128 28 VAL HG1 H 0.960 0.04 4 181 128 28 VAL HG2 H 0.960 0.04 4 182 128 28 VAL CA C 63.298 0.50 1 183 128 28 VAL CB C 33.076 0.50 1 184 128 28 VAL CG1 C 23.773 0.50 2 185 128 28 VAL CG2 C 23.773 0.50 2 186 128 28 VAL N N 124.164 0.50 1 187 129 29 TYR H H 8.582 0.04 1 188 129 29 TYR HA H 4.749 0.04 1 189 129 29 TYR HB2 H 3.001 0.04 2 190 129 29 TYR HB3 H 3.383 0.04 2 191 129 29 TYR HD1 H 7.279 0.04 3 192 129 29 TYR HE1 H 6.775 0.04 3 193 129 29 TYR CA C 56.867 0.50 1 194 129 29 TYR CB C 40.417 0.50 1 195 129 29 TYR N N 130.785 0.50 1 196 130 30 PRO HA H 4.406 0.04 1 197 130 30 PRO HD2 H 3.558 0.04 2 198 130 30 PRO HD3 H 4.311 0.04 2 199 130 30 PRO HG2 H 2.020 0.04 2 200 130 30 PRO HG3 H 2.020 0.04 2 201 130 30 PRO CA C 63.619 0.50 1 202 130 30 PRO CD C 51.197 0.50 1 203 130 30 PRO CG C 28.227 0.50 1 204 131 31 SER HA H 4.577 0.04 1 205 131 31 SER HB2 H 3.003 0.04 2 206 131 31 SER HB3 H 3.195 0.04 2 207 131 31 SER CA C 58.463 0.50 1 208 131 31 SER CB C 69.713 0.50 1 209 132 32 ARG HA H 4.075 0.04 1 210 132 32 ARG HB2 H 1.738 0.04 2 211 132 32 ARG CA C 59.617 0.50 1 212 132 32 ARG CB C 30.047 0.50 1 213 133 33 ALA H H 6.960 0.04 1 214 133 33 ALA HA H 4.086 0.04 1 215 133 33 ALA HB H 1.605 0.04 1 216 133 33 ALA CA C 54.840 0.50 1 217 133 33 ALA CB C 20.600 0.50 1 218 133 33 ALA N N 119.650 0.50 1 219 134 34 LEU H H 8.270 0.04 1 220 134 34 LEU HA H 3.850 0.04 1 221 134 34 LEU HB2 H 1.558 0.04 2 222 134 34 LEU HB3 H 1.696 0.04 2 223 134 34 LEU HD1 H 0.625 0.04 4 224 134 34 LEU HD2 H 0.533 0.04 4 225 134 34 LEU CA C 58.697 0.50 1 226 134 34 LEU CB C 42.525 0.50 1 227 134 34 LEU CD1 C 24.945 0.50 2 228 134 34 LEU CD2 C 24.008 0.50 2 229 134 34 LEU N N 120.360 0.50 1 230 135 35 LYS H H 8.230 0.04 1 231 135 35 LYS HA H 4.026 0.04 1 232 135 35 LYS HB2 H 1.880 0.04 2 233 135 35 LYS HB3 H 1.880 0.04 2 234 135 35 LYS HG2 H 1.427 0.04 2 235 135 35 LYS HG3 H 1.599 0.04 2 236 135 35 LYS CA C 59.430 0.50 1 237 135 35 LYS CB C 33.020 0.50 1 238 135 35 LYS CG C 26.821 0.50 1 239 135 35 LYS N N 117.370 0.50 1 240 136 36 ARG H H 7.150 0.04 1 241 136 36 ARG HA H 4.422 0.04 1 242 136 36 ARG HB2 H 1.668 0.04 2 243 136 36 ARG HB3 H 2.133 0.04 2 244 136 36 ARG HD2 H 3.143 0.04 2 245 136 36 ARG HD3 H 3.143 0.04 2 246 136 36 ARG CA C 56.130 0.50 1 247 136 36 ARG CB C 32.540 0.50 1 248 136 36 ARG CD C 43.697 0.50 1 249 136 36 ARG N N 114.880 0.50 1 250 137 37 GLY H H 7.920 0.04 1 251 137 37 GLY HA2 H 3.635 0.04 2 252 137 37 GLY HA3 H 3.963 0.04 2 253 137 37 GLY CA C 46.978 0.50 1 254 137 37 GLY N N 110.550 0.50 1 255 138 38 VAL H H 8.270 0.04 1 256 138 38 VAL HA H 4.018 0.04 1 257 138 38 VAL HB H 1.900 0.04 1 258 138 38 VAL HG1 H 0.972 0.04 4 259 138 38 VAL CA C 63.854 0.50 1 260 138 38 VAL CB C 33.149 0.50 1 261 138 38 VAL CG1 C 22.602 0.50 2 262 138 38 VAL N N 121.120 0.50 1 263 139 39 GLU H H 8.530 0.04 1 264 139 39 GLU HA H 4.798 0.04 1 265 139 39 GLU HB2 H 2.003 0.04 2 266 139 39 GLU HB3 H 2.003 0.04 2 267 139 39 GLU HG2 H 2.360 0.04 2 268 139 39 GLU HG3 H 2.415 0.04 2 269 139 39 GLU CA C 55.680 0.50 1 270 139 39 GLU CB C 34.321 0.50 1 271 139 39 GLU CG C 38.540 0.50 1 272 139 39 GLU N N 127.900 0.50 1 273 140 40 GLY H H 8.720 0.04 1 274 140 40 GLY HA2 H 4.138 0.04 2 275 140 40 GLY HA3 H 5.150 0.04 2 276 140 40 GLY CA C 46.743 0.50 1 277 140 40 GLY N N 105.840 0.50 1 278 141 41 PHE H H 8.670 0.04 1 279 141 41 PHE HA H 5.781 0.04 1 280 141 41 PHE HB2 H 2.812 0.04 2 281 141 41 PHE HB3 H 3.195 0.04 2 282 141 41 PHE HD1 H 7.129 0.04 3 283 141 41 PHE HZ H 7.200 0.04 1 284 141 41 PHE CA C 56.588 0.50 1 285 141 41 PHE CB C 42.372 0.50 1 286 141 41 PHE N N 117.680 0.50 1 287 142 42 VAL H H 8.892 0.04 1 288 142 42 VAL HA H 4.430 0.04 1 289 142 42 VAL HB H 1.844 0.04 1 290 142 42 VAL HG2 H 0.960 0.04 4 291 142 42 VAL CA C 62.300 0.50 1 292 142 42 VAL CB C 36.974 0.50 1 293 142 42 VAL CG2 C 23.773 0.50 2 294 142 42 VAL N N 117.647 0.50 1 295 143 43 THR H H 9.642 0.04 1 296 143 43 THR HA H 5.510 0.04 1 297 143 43 THR HB H 3.910 0.04 1 298 143 43 THR HG2 H 1.190 0.04 1 299 143 43 THR CA C 62.600 0.50 1 300 143 43 THR CB C 70.400 0.50 1 301 143 43 THR CG2 C 22.602 0.50 1 302 143 43 THR N N 127.021 0.50 1 303 144 44 LEU H H 9.600 0.04 1 304 144 44 LEU HA H 5.441 0.04 1 305 144 44 LEU HB2 H 1.420 0.04 2 306 144 44 LEU HB3 H 1.671 0.04 2 307 144 44 LEU HD1 H 0.625 0.04 4 308 144 44 LEU HD2 H 1.080 0.04 4 309 144 44 LEU HG H 0.748 0.04 1 310 144 44 LEU CA C 54.010 0.50 1 311 144 44 LEU CB C 45.180 0.50 1 312 144 44 LEU CD1 C 27.289 0.50 2 313 144 44 LEU CD2 C 23.305 0.50 2 314 144 44 LEU CG C 27.055 0.50 1 315 144 44 LEU N N 128.780 0.50 1 316 145 45 SER H H 9.390 0.04 1 317 145 45 SER HA H 5.839 0.04 1 318 145 45 SER HB2 H 3.647 0.04 2 319 145 45 SER HB3 H 3.978 0.04 2 320 145 45 SER CA C 55.885 0.50 1 321 145 45 SER CB C 66.198 0.50 1 322 145 45 SER N N 117.220 0.50 1 323 146 46 PHE H H 8.480 0.04 1 324 146 46 PHE HA H 5.007 0.04 1 325 146 46 PHE HB2 H 3.180 0.04 2 326 146 46 PHE HB3 H 2.860 0.04 2 327 146 46 PHE HD1 H 6.569 0.04 3 328 146 46 PHE HD2 H 6.569 0.04 3 329 146 46 PHE HE1 H 6.763 0.04 3 330 146 46 PHE HE2 H 6.763 0.04 3 331 146 46 PHE HZ H 7.357 0.04 1 332 146 46 PHE CA C 57.056 0.50 1 333 146 46 PHE CB C 40.181 0.50 1 334 146 46 PHE N N 117.550 0.50 1 335 147 47 THR H H 8.730 0.04 1 336 147 47 THR HA H 3.613 0.04 1 337 147 47 THR HB H 3.753 0.04 1 338 147 47 THR HG2 H 0.798 0.04 1 339 147 47 THR CA C 60.560 0.50 1 340 147 47 THR CB C 72.526 0.50 1 341 147 47 THR CG2 C 22.133 0.50 1 342 147 47 THR N N 116.500 0.50 1 343 148 48 ILE H H 8.030 0.04 1 344 148 48 ILE HA H 4.459 0.04 1 345 148 48 ILE HB H 1.581 0.04 1 346 148 48 ILE HD1 H 0.152 0.04 1 347 148 48 ILE HG12 H 1.200 0.04 9 348 148 48 ILE HG2 H 0.871 0.04 4 349 148 48 ILE CA C 61.276 0.50 1 350 148 48 ILE CB C 39.009 0.50 1 351 148 48 ILE CD1 C 14.164 0.50 1 352 148 48 ILE CG2 C 19.086 0.50 9 353 148 48 ILE N N 126.370 0.50 1 354 149 49 ASP H H 9.570 0.04 1 355 149 49 ASP HA H 4.601 0.04 1 356 149 49 ASP HB2 H 2.700 0.04 2 357 149 49 ASP HB3 H 2.780 0.04 2 358 149 49 ASP CA C 53.860 0.50 1 359 149 49 ASP CB C 41.330 0.50 1 360 149 49 ASP N N 129.110 0.50 1 361 150 50 THR H H 8.310 0.04 1 362 150 50 THR HA H 3.790 0.04 1 363 150 50 THR HB H 4.320 0.04 1 364 150 50 THR HG2 H 1.024 0.04 1 365 150 50 THR CA C 65.440 0.50 1 366 150 50 THR CB C 69.010 0.50 1 367 150 50 THR N N 107.593 0.50 1 368 151 51 THR H H 8.520 0.04 1 369 151 51 THR HA H 4.560 0.04 1 370 151 51 THR HB H 4.435 0.04 1 371 151 51 THR HG2 H 1.136 0.04 1 372 151 51 THR CA C 61.276 0.50 1 373 151 51 THR CB C 70.182 0.50 1 374 151 51 THR N N 110.550 0.50 1 375 152 52 GLY H H 8.110 0.04 1 376 152 52 GLY HA2 H 4.743 0.04 2 377 152 52 GLY HA3 H 3.152 0.04 2 378 152 52 GLY CA C 46.040 0.50 1 379 152 52 GLY N N 109.980 0.50 1 380 153 53 LYS H H 8.030 0.04 1 381 153 53 LYS HA H 4.912 0.04 1 382 153 53 LYS HB2 H 1.860 0.04 2 383 153 53 LYS HB3 H 1.860 0.04 2 384 153 53 LYS HE2 H 2.951 0.04 2 385 153 53 LYS HE3 H 2.951 0.04 2 386 153 53 LYS HG2 H 1.368 0.04 2 387 153 53 LYS HG3 H 1.535 0.04 2 388 153 53 LYS CA C 54.290 0.50 1 389 153 53 LYS CB C 34.200 0.50 1 390 153 53 LYS CG C 24.242 0.50 1 391 153 53 LYS N N 120.010 0.50 1 392 154 54 ALA H H 9.520 0.04 1 393 154 54 ALA HA H 4.912 0.04 1 394 154 54 ALA HB H 0.805 0.04 1 395 154 54 ALA CA C 52.290 0.50 1 396 154 54 ALA CB C 20.320 0.50 1 397 154 54 ALA N N 124.250 0.50 1 398 155 55 VAL H H 9.590 0.04 1 399 155 55 VAL HA H 4.678 0.04 1 400 155 55 VAL HB H 2.311 0.04 1 401 155 55 VAL HG1 H 0.897 0.04 4 402 155 55 VAL HG2 H 0.811 0.04 4 403 155 55 VAL CA C 59.635 0.50 1 404 155 55 VAL CB C 36.130 0.50 1 405 155 55 VAL CG2 C 19.086 0.50 2 406 155 55 VAL N N 117.550 0.50 1 407 156 56 ASP H H 8.680 0.04 1 408 156 56 ASP HA H 4.202 0.04 1 409 156 56 ASP HB2 H 2.936 0.04 2 410 156 56 ASP HB3 H 2.580 0.04 2 411 156 56 ASP CA C 55.740 0.50 1 412 156 56 ASP CB C 39.700 0.50 1 413 156 56 ASP N N 119.680 0.50 1 414 157 57 ILE H H 8.020 0.04 1 415 157 57 ILE HA H 4.621 0.04 1 416 157 57 ILE HB H 1.616 0.04 1 417 157 57 ILE HD1 H 0.619 0.04 1 418 157 57 ILE HG12 H 0.779 0.04 9 419 157 57 ILE HG13 H 0.779 0.04 9 420 157 57 ILE HG2 H 0.974 0.04 4 421 157 57 ILE CA C 62.560 0.50 1 422 157 57 ILE CB C 39.477 0.50 1 423 157 57 ILE CD1 C 15.101 0.50 1 424 157 57 ILE CG1 C 27.992 0.50 9 425 157 57 ILE CG2 C 17.211 0.50 9 426 157 57 ILE N N 117.550 0.50 1 427 158 58 ASN H H 9.430 0.04 1 428 158 58 ASN HA H 5.072 0.04 1 429 158 58 ASN HB2 H 2.552 0.04 2 430 158 58 ASN HB3 H 2.552 0.04 2 431 158 58 ASN HD21 H 7.251 0.04 2 432 158 58 ASN HD22 H 6.812 0.04 2 433 158 58 ASN CA C 52.610 0.50 1 434 158 58 ASN CB C 43.560 0.50 1 435 158 58 ASN N N 126.000 0.50 1 436 158 58 ASN ND2 N 114.774 0.50 1 437 159 59 VAL H H 8.880 0.04 1 438 159 59 VAL HA H 4.163 0.04 1 439 159 59 VAL HB H 2.069 0.04 1 440 159 59 VAL HG1 H 0.914 0.04 4 441 159 59 VAL HG2 H 0.914 0.04 4 442 159 59 VAL CA C 63.854 0.50 1 443 159 59 VAL CB C 32.680 0.50 1 444 159 59 VAL CG1 C 22.133 0.50 2 445 159 59 VAL CG2 C 22.133 0.50 2 446 159 59 VAL N N 122.510 0.50 1 447 160 60 VAL H H 9.140 0.04 1 448 160 60 VAL HA H 4.056 0.04 1 449 160 60 VAL HB H 1.803 0.04 1 450 160 60 VAL HG1 H 0.940 0.04 4 451 160 60 VAL HG2 H 0.940 0.04 4 452 160 60 VAL CA C 64.300 0.50 1 453 160 60 VAL CB C 33.500 0.50 1 454 160 60 VAL CG1 C 22.133 0.50 2 455 160 60 VAL CG2 C 22.133 0.50 2 456 160 60 VAL N N 129.140 0.50 1 457 161 61 ASP H H 7.920 0.04 1 458 161 61 ASP HA H 4.856 0.04 1 459 161 61 ASP HB2 H 2.514 0.04 2 460 161 61 ASP HB3 H 2.899 0.04 2 461 161 61 ASP CA C 53.930 0.50 1 462 161 61 ASP CB C 44.450 0.50 1 463 161 61 ASP N N 116.160 0.50 1 464 162 62 ALA H H 8.430 0.04 1 465 162 62 ALA HA H 4.275 0.04 1 466 162 62 ALA HB H 1.436 0.04 1 467 162 62 ALA CA C 52.369 0.50 1 468 162 62 ALA CB C 23.230 0.50 1 469 162 62 ALA N N 122.860 0.50 1 470 163 63 ASN H H 7.630 0.04 1 471 163 63 ASN HA H 4.621 0.04 1 472 163 63 ASN HB2 H 2.451 0.04 2 473 163 63 ASN HB3 H 2.451 0.04 2 474 163 63 ASN HD21 H 7.787 0.04 2 475 163 63 ASN HD22 H 7.013 0.04 2 476 163 63 ASN CA C 51.900 0.50 1 477 163 63 ASN CB C 44.270 0.50 1 478 163 63 ASN N N 116.840 0.50 1 479 163 63 ASN ND2 N 112.840 0.50 1 480 164 64 PRO HA H 4.523 0.04 1 481 164 64 PRO HB2 H 2.470 0.04 2 482 164 64 PRO HB3 H 2.470 0.04 2 483 164 64 PRO HD2 H 3.370 0.04 2 484 164 64 PRO HD3 H 3.910 0.04 2 485 164 64 PRO HG2 H 1.620 0.04 2 486 164 64 PRO HG3 H 1.880 0.04 2 487 164 64 PRO CA C 63.580 0.50 1 488 164 64 PRO CB C 34.459 0.50 1 489 164 64 PRO CD C 50.730 0.50 1 490 164 64 PRO CG C 26.120 0.50 1 491 165 65 LYS H H 8.710 0.04 1 492 165 65 LYS HA H 3.966 0.04 1 493 165 65 LYS HB2 H 1.775 0.04 2 494 165 65 LYS HB3 H 1.775 0.04 2 495 165 65 LYS HG2 H 1.475 0.04 2 496 165 65 LYS HG3 H 1.602 0.04 2 497 165 65 LYS CA C 57.590 0.50 1 498 165 65 LYS CB C 34.110 0.50 1 499 165 65 LYS CG C 26.586 0.50 1 500 165 65 LYS N N 120.520 0.50 1 501 166 66 ARG H H 10.110 0.04 1 502 166 66 ARG HA H 3.868 0.04 1 503 166 66 ARG HB2 H 1.509 0.04 2 504 166 66 ARG HB3 H 2.006 0.04 2 505 166 66 ARG HD2 H 3.159 0.04 2 506 166 66 ARG HD3 H 3.159 0.04 2 507 166 66 ARG CA C 57.994 0.50 1 508 166 66 ARG CB C 27.560 0.50 1 509 166 66 ARG N N 119.440 0.50 1 510 167 67 MET H H 8.140 0.04 1 511 167 67 MET HA H 4.340 0.04 1 512 167 67 MET HB2 H 0.833 0.04 2 513 167 67 MET HB3 H 1.307 0.04 2 514 167 67 MET HE H 1.774 0.04 1 515 167 67 MET HG2 H 0.154 0.04 2 516 167 67 MET HG3 H 1.397 0.04 2 517 167 67 MET CA C 56.822 0.50 1 518 167 67 MET CB C 34.555 0.50 1 519 167 67 MET CE C 16.742 0.50 1 520 167 67 MET CG C 29.633 0.50 1 521 167 67 MET N N 118.800 0.50 1 522 168 68 PHE H H 8.720 0.04 1 523 168 68 PHE HA H 4.447 0.04 1 524 168 68 PHE HB2 H 2.150 0.04 2 525 168 68 PHE HB3 H 2.495 0.04 2 526 168 68 PHE HD1 H 6.068 0.04 3 527 168 68 PHE HD2 H 6.068 0.04 3 528 168 68 PHE HE1 H 6.857 0.04 3 529 168 68 PHE HE2 H 6.857 0.04 3 530 168 68 PHE HZ H 6.506 0.04 1 531 168 68 PHE CA C 57.877 0.50 1 532 168 68 PHE CB C 42.525 0.50 1 533 168 68 PHE N N 116.830 0.50 1 534 169 69 GLU H H 9.880 0.04 1 535 169 69 GLU HA H 3.697 0.04 1 536 169 69 GLU HB2 H 1.844 0.04 2 537 169 69 GLU HB3 H 2.077 0.04 2 538 169 69 GLU HG2 H 2.095 0.04 2 539 169 69 GLU HG3 H 2.682 0.04 2 540 169 69 GLU CA C 63.854 0.50 1 541 169 69 GLU CB C 29.190 0.50 1 542 169 69 GLU CG C 38.540 0.50 1 543 169 69 GLU N N 120.750 0.50 1 544 170 70 ARG H H 8.460 0.04 1 545 170 70 ARG HA H 3.906 0.04 1 546 170 70 ARG HB2 H 1.779 0.04 2 547 170 70 ARG HD2 H 3.146 0.04 2 548 170 70 ARG HG2 H 1.450 0.04 2 549 170 70 ARG CA C 60.338 0.50 1 550 170 70 ARG CB C 29.870 0.50 1 551 170 70 ARG N N 117.910 0.50 1 552 171 71 GLU H H 8.930 0.04 1 553 171 71 GLU HA H 4.153 0.04 1 554 171 71 GLU HB2 H 2.514 0.04 2 555 171 71 GLU HB3 H 2.201 0.04 2 556 171 71 GLU HG2 H 2.301 0.04 2 557 171 71 GLU HG3 H 2.648 0.04 2 558 171 71 GLU CA C 60.807 0.50 1 559 171 71 GLU CB C 28.461 0.50 1 560 171 71 GLU CG C 38.540 0.50 1 561 171 71 GLU N N 120.180 0.50 1 562 172 72 ALA H H 8.750 0.04 1 563 172 72 ALA HA H 4.081 0.04 1 564 172 72 ALA HB H 1.550 0.04 1 565 172 72 ALA CA C 56.588 0.50 1 566 172 72 ALA CB C 19.360 0.50 1 567 172 72 ALA N N 122.860 0.50 1 568 173 73 MET H H 8.224 0.04 1 569 173 73 MET HA H 3.629 0.04 1 570 173 73 MET HB2 H 1.917 0.04 2 571 173 73 MET HB3 H 2.181 0.04 2 572 173 73 MET HE H 0.764 0.04 1 573 173 73 MET HG2 H 2.718 0.04 2 574 173 73 MET HG3 H 2.718 0.04 2 575 173 73 MET CA C 60.845 0.50 1 576 173 73 MET CB C 34.144 0.50 1 577 173 73 MET CE C 17.680 0.50 1 578 173 73 MET CG C 33.618 0.50 1 579 173 73 MET N N 116.062 0.50 1 580 174 74 GLN H H 8.390 0.04 1 581 174 74 GLN HA H 3.829 0.04 1 582 174 74 GLN HB2 H 2.100 0.04 2 583 174 74 GLN HB3 H 2.100 0.04 2 584 174 74 GLN HG2 H 2.537 0.04 2 585 174 74 GLN HG3 H 2.394 0.04 2 586 174 74 GLN CA C 58.932 0.50 1 587 174 74 GLN CB C 29.310 0.50 1 588 174 74 GLN CG C 34.790 0.50 1 589 174 74 GLN N N 116.150 0.50 1 590 175 75 ALA H H 7.380 0.04 1 591 175 75 ALA HA H 4.094 0.04 1 592 175 75 ALA HB H 1.417 0.04 1 593 175 75 ALA CA C 55.450 0.50 1 594 175 75 ALA CB C 18.020 0.50 1 595 175 75 ALA N N 119.800 0.50 1 596 176 76 LEU H H 7.280 0.04 1 597 176 76 LEU HA H 2.277 0.04 1 598 176 76 LEU HB2 H 1.265 0.04 2 599 176 76 LEU HB3 H 0.493 0.04 2 600 176 76 LEU HD1 H -0.445 0.04 4 601 176 76 LEU HD2 H -0.445 0.04 4 602 176 76 LEU HG H -0.175 0.04 1 603 176 76 LEU CA C 57.056 0.50 1 604 176 76 LEU CB C 41.821 0.50 1 605 176 76 LEU CD1 C 22.836 0.50 2 606 176 76 LEU CD2 C 22.836 0.50 2 607 176 76 LEU CG C 27.055 0.50 1 608 176 76 LEU N N 117.690 0.50 1 609 177 77 LYS H H 7.530 0.04 1 610 177 77 LYS HA H 3.970 0.04 1 611 177 77 LYS HB2 H 1.678 0.04 2 612 177 77 LYS HB3 H 1.952 0.04 2 613 177 77 LYS HE2 H 2.900 0.04 2 614 177 77 LYS HE3 H 2.900 0.04 2 615 177 77 LYS CA C 59.635 0.50 1 616 177 77 LYS CB C 33.220 0.50 1 617 177 77 LYS N N 115.810 0.50 1 618 178 78 LYS H H 7.940 0.04 1 619 178 78 LYS HA H 4.456 0.04 1 620 178 78 LYS HB2 H 2.135 0.04 2 621 178 78 LYS HB3 H 2.210 0.04 2 622 178 78 LYS HD2 H 1.837 0.04 2 623 178 78 LYS HD3 H 1.837 0.04 2 624 178 78 LYS HE2 H 2.993 0.04 2 625 178 78 LYS HE3 H 2.993 0.04 2 626 178 78 LYS HG2 H 1.780 0.04 2 627 178 78 LYS HG3 H 1.484 0.04 2 628 178 78 LYS CA C 56.822 0.50 1 629 178 78 LYS CB C 34.360 0.50 1 630 178 78 LYS CG C 25.883 0.50 1 631 178 78 LYS N N 117.190 0.50 1 632 179 79 TRP H H 7.800 0.04 1 633 179 79 TRP HA H 4.862 0.04 1 634 179 79 TRP HB2 H 3.162 0.04 2 635 179 79 TRP HB3 H 3.339 0.04 2 636 179 79 TRP HD1 H 7.075 0.04 1 637 179 79 TRP HE1 H 9.881 0.04 4 638 179 79 TRP HE3 H 6.700 0.04 4 639 179 79 TRP HH2 H 7.090 0.04 1 640 179 79 TRP HZ2 H 6.100 0.04 4 641 179 79 TRP HZ3 H 7.687 0.04 4 642 179 79 TRP CA C 57.380 0.50 1 643 179 79 TRP CB C 30.270 0.50 1 644 179 79 TRP N N 120.000 0.50 1 645 179 79 TRP NE1 N 124.090 0.50 1 646 180 80 LYS H H 8.750 0.04 1 647 180 80 LYS HA H 5.154 0.04 1 648 180 80 LYS HB2 H 1.725 0.04 2 649 180 80 LYS HB3 H 1.955 0.04 2 650 180 80 LYS HG2 H 1.537 0.04 2 651 180 80 LYS HG3 H 1.537 0.04 2 652 180 80 LYS CA C 56.119 0.50 1 653 180 80 LYS CB C 37.000 0.50 1 654 180 80 LYS CG C 25.649 0.50 1 655 180 80 LYS N N 120.010 0.50 1 656 181 81 TYR H H 9.810 0.04 1 657 181 81 TYR HA H 4.636 0.04 1 658 181 81 TYR HB2 H 2.583 0.04 2 659 181 81 TYR HB3 H 3.136 0.04 2 660 181 81 TYR HD1 H 7.091 0.04 3 661 181 81 TYR HD2 H 7.091 0.04 3 662 181 81 TYR HE1 H 6.691 0.04 3 663 181 81 TYR CA C 58.160 0.50 1 664 181 81 TYR CB C 42.040 0.50 1 665 181 81 TYR N N 124.250 0.50 1 666 182 82 GLN H H 9.380 0.04 1 667 182 82 GLN HA H 4.668 0.04 1 668 182 82 GLN HB2 H 2.158 0.04 2 669 182 82 GLN HB3 H 2.158 0.04 2 670 182 82 GLN HE21 H 7.582 0.04 2 671 182 82 GLN HE22 H 7.077 0.04 2 672 182 82 GLN HG2 H 2.479 0.04 2 673 182 82 GLN HG3 H 2.416 0.04 2 674 182 82 GLN CA C 53.990 0.50 1 675 182 82 GLN CB C 30.310 0.50 1 676 182 82 GLN CG C 33.618 0.50 1 677 182 82 GLN N N 122.830 0.50 1 678 182 82 GLN NE2 N 113.367 0.50 1 679 183 83 PRO HA H 4.299 0.04 1 680 183 83 PRO HB2 H 1.706 0.04 2 681 183 83 PRO HB3 H 2.162 0.04 2 682 183 83 PRO HD2 H 3.710 0.04 2 683 183 83 PRO HD3 H 4.063 0.04 2 684 183 83 PRO HG2 H 1.587 0.04 2 685 183 83 PRO HG3 H 1.587 0.04 2 686 183 83 PRO CA C 62.890 0.50 1 687 183 83 PRO CB C 32.191 0.50 1 688 183 83 PRO CD C 51.431 0.50 1 689 183 83 PRO CG C 28.461 0.50 1 690 184 84 GLN H H 7.800 0.04 1 691 184 84 GLN HA H 4.361 0.04 1 692 184 84 GLN HB2 H 1.806 0.04 2 693 184 84 GLN HB3 H 2.093 0.04 2 694 184 84 GLN HE21 H 6.415 0.04 2 695 184 84 GLN HG2 H 1.343 0.04 2 696 184 84 GLN HG3 H 0.823 0.04 2 697 184 84 GLN CA C 55.650 0.50 1 698 184 84 GLN CB C 29.600 0.50 1 699 184 84 GLN CG C 31.508 0.50 1 700 184 84 GLN N N 124.230 0.50 1 701 185 85 ILE H H 8.310 0.04 1 702 185 85 ILE HA H 4.606 0.04 1 703 185 85 ILE HB H 1.774 0.04 1 704 185 85 ILE HD1 H 0.800 0.04 1 705 185 85 ILE HG12 H 0.963 0.04 9 706 185 85 ILE HG13 H 1.286 0.04 9 707 185 85 ILE HG2 H 0.616 0.04 4 708 185 85 ILE CA C 59.680 0.50 1 709 185 85 ILE CB C 38.540 0.50 1 710 185 85 ILE CD1 C 14.398 0.50 1 711 185 85 ILE CG1 C 26.586 0.50 9 712 185 85 ILE CG2 C 17.445 0.50 9 713 185 85 ILE N N 126.910 0.50 1 714 186 86 VAL H H 8.940 0.04 1 715 186 86 VAL HA H 4.204 0.04 1 716 186 86 VAL HB H 1.862 0.04 1 717 186 86 VAL HG1 H 0.892 0.04 4 718 186 86 VAL HG2 H 0.897 0.04 4 719 186 86 VAL CA C 62.150 0.50 1 720 186 86 VAL CB C 35.220 0.50 1 721 186 86 VAL CG1 C 21.195 0.50 2 722 186 86 VAL CG2 C 21.898 0.50 2 723 186 86 VAL N N 128.580 0.50 1 724 187 87 ASP H H 9.455 0.04 1 725 187 87 ASP HA H 4.277 0.04 1 726 187 87 ASP HB2 H 2.584 0.04 2 727 187 87 ASP HB3 H 2.936 0.04 2 728 187 87 ASP CA C 55.790 0.50 1 729 187 87 ASP CB C 40.096 0.50 1 730 187 87 ASP N N 129.387 0.50 1 731 188 88 GLY H H 8.310 0.04 1 732 188 88 GLY HA2 H 3.467 0.04 2 733 188 88 GLY HA3 H 4.106 0.04 2 734 188 88 GLY CA C 45.806 0.50 1 735 188 88 GLY N N 102.117 0.50 1 736 189 89 LYS H H 7.820 0.04 1 737 189 89 LYS HA H 4.657 0.04 1 738 189 89 LYS HB2 H 1.721 0.04 2 739 189 89 LYS HB3 H 1.836 0.04 2 740 189 89 LYS HE2 H 3.001 0.04 2 741 189 89 LYS HE3 H 3.001 0.04 2 742 189 89 LYS HG2 H 1.417 0.04 2 743 189 89 LYS HG3 H 1.417 0.04 2 744 189 89 LYS CA C 54.713 0.50 1 745 189 89 LYS CB C 35.493 0.50 1 746 189 89 LYS CG C 24.945 0.50 1 747 189 89 LYS N N 121.830 0.50 1 748 190 90 ALA H H 8.510 0.04 1 749 190 90 ALA HA H 5.069 0.04 1 750 190 90 ALA HB H 1.354 0.04 1 751 190 90 ALA CA C 51.900 0.50 1 752 190 90 ALA CB C 20.023 0.50 1 753 190 90 ALA N N 126.360 0.50 1 754 191 91 ILE H H 8.680 0.04 1 755 191 91 ILE HA H 4.621 0.04 1 756 191 91 ILE HB H 1.880 0.04 1 757 191 91 ILE HD1 H 0.660 0.04 1 758 191 91 ILE HG12 H 1.111 0.04 9 759 191 91 ILE HG13 H 1.341 0.04 9 760 191 91 ILE HG2 H 0.912 0.04 4 761 191 91 ILE CA C 59.630 0.50 1 762 191 91 ILE CB C 42.430 0.50 1 763 191 91 ILE CD1 C 11.585 0.50 1 764 191 91 ILE CG1 C 27.289 0.50 9 765 191 91 ILE CG2 C 17.914 0.50 9 766 191 91 ILE N N 117.690 0.50 1 767 192 92 GLU H H 8.590 0.04 1 768 192 92 GLU HA H 4.400 0.04 1 769 192 92 GLU HB2 H 1.826 0.04 2 770 192 92 GLU HB3 H 1.930 0.04 2 771 192 92 GLU HG2 H 2.189 0.04 2 772 192 92 GLU HG3 H 2.301 0.04 2 773 192 92 GLU CA C 56.822 0.50 1 774 192 92 GLU CB C 31.070 0.50 1 775 192 92 GLU CG C 37.602 0.50 1 776 192 92 GLU N N 121.790 0.50 1 777 193 93 GLN H H 9.140 0.04 1 778 193 93 GLN HA H 5.040 0.04 1 779 193 93 GLN HB2 H 1.994 0.04 2 780 193 93 GLN HE21 H 7.799 0.04 2 781 193 93 GLN HE22 H 6.839 0.04 2 782 193 93 GLN HG2 H 2.248 0.04 2 783 193 93 GLN CA C 52.603 0.50 1 784 193 93 GLN CB C 31.500 0.50 1 785 193 93 GLN N N 118.970 0.50 1 786 193 93 GLN NE2 N 111.610 0.50 1 787 194 94 PRO HA H 5.025 0.04 1 788 194 94 PRO HB2 H 2.266 0.04 2 789 194 94 PRO HB3 H 1.932 0.04 2 790 194 94 PRO HD2 H 3.753 0.04 2 791 194 94 PRO HD3 H 3.475 0.04 2 792 194 94 PRO HG2 H 1.852 0.04 2 793 194 94 PRO HG3 H 1.918 0.04 2 794 194 94 PRO CA C 62.769 0.50 1 795 194 94 PRO CB C 33.464 0.50 1 796 194 94 PRO CD C 51.431 0.50 1 797 194 94 PRO CG C 27.055 0.50 1 798 195 95 GLY H H 8.680 0.04 1 799 195 95 GLY HA2 H 3.730 0.04 2 800 195 95 GLY HA3 H 3.730 0.04 2 801 195 95 GLY CA C 47.680 0.50 1 802 195 95 GLY N N 107.390 0.50 1 803 196 96 GLN H H 8.070 0.04 1 804 196 96 GLN HA H 4.145 0.04 1 805 196 96 GLN HB2 H -0.096 0.04 2 806 196 96 GLN HB3 H 1.179 0.04 2 807 196 96 GLN HE21 H 6.936 0.04 2 808 196 96 GLN HE22 H 6.430 0.04 2 809 196 96 GLN HG2 H 1.492 0.04 2 810 196 96 GLN HG3 H 1.912 0.04 2 811 196 96 GLN CA C 53.775 0.50 1 812 196 96 GLN CB C 28.200 0.50 1 813 196 96 GLN CG C 33.618 0.50 1 814 196 96 GLN N N 117.950 0.50 1 815 196 96 GLN NE2 N 113.895 0.50 1 816 197 97 THR H H 8.310 0.04 1 817 197 97 THR HA H 5.640 0.04 1 818 197 97 THR HB H 3.866 0.04 1 819 197 97 THR HG2 H 1.041 0.04 1 820 197 97 THR CA C 60.807 0.50 1 821 197 97 THR CB C 72.700 0.50 1 822 197 97 THR CG2 C 21.898 0.50 1 823 197 97 THR N N 113.370 0.50 1 824 198 98 VAL H H 9.100 0.04 1 825 198 98 VAL HA H 4.734 0.04 1 826 198 98 VAL HB H 2.327 0.04 1 827 198 98 VAL HG1 H 0.965 0.04 4 828 198 98 VAL HG2 H 1.258 0.04 4 829 198 98 VAL CA C 61.430 0.50 1 830 198 98 VAL CB C 36.560 0.50 1 831 198 98 VAL CG1 C 21.430 0.50 2 832 198 98 VAL CG2 C 22.602 0.50 2 833 198 98 VAL N N 121.910 0.50 1 834 199 99 THR H H 8.880 0.04 1 835 199 99 THR HA H 5.310 0.04 1 836 199 99 THR HB H 3.901 0.04 1 837 199 99 THR HG2 H 1.000 0.04 1 838 199 99 THR CA C 62.682 0.50 1 839 199 99 THR CB C 70.417 0.50 1 840 199 99 THR N N 123.660 0.50 1 841 200 100 VAL H H 9.550 0.04 1 842 200 100 VAL HA H 4.236 0.04 1 843 200 100 VAL HB H 1.989 0.04 1 844 200 100 VAL HG1 H 0.699 0.04 4 845 200 100 VAL HG2 H 0.904 0.04 4 846 200 100 VAL CA C 61.450 0.50 1 847 200 100 VAL CB C 33.560 0.50 1 848 200 100 VAL CG1 C 22.602 0.50 2 849 200 100 VAL CG2 C 18.596 0.50 2 850 200 100 VAL N N 129.030 0.50 1 851 201 101 GLU H H 8.680 0.04 1 852 201 101 GLU HA H 4.672 0.04 1 853 201 101 GLU HB2 H 2.188 0.04 2 854 201 101 GLU HB3 H 2.188 0.04 2 855 201 101 GLU HG2 H 2.197 0.04 2 856 201 101 GLU HG3 H 2.048 0.04 2 857 201 101 GLU CA C 56.430 0.50 1 858 201 101 GLU CB C 32.790 0.50 1 859 201 101 GLU CG C 37.837 0.50 1 860 201 101 GLU N N 125.660 0.50 1 861 202 102 PHE H H 8.840 0.04 1 862 202 102 PHE HA H 4.193 0.04 1 863 202 102 PHE HB2 H 1.544 0.04 2 864 202 102 PHE HB3 H 1.934 0.04 2 865 202 102 PHE HD1 H 6.081 0.04 3 866 202 102 PHE HE2 H 6.917 0.04 3 867 202 102 PHE HZ H 6.699 0.04 1 868 202 102 PHE CA C 58.090 0.50 1 869 202 102 PHE CB C 39.060 0.50 1 870 202 102 PHE N N 123.650 0.50 1 871 203 103 LYS H H 8.520 0.04 1 872 203 103 LYS HA H 4.929 0.04 1 873 203 103 LYS HB2 H 1.614 0.04 2 874 203 103 LYS HB3 H 1.755 0.04 2 875 203 103 LYS HE2 H 2.934 0.04 2 876 203 103 LYS HE3 H 2.934 0.04 2 877 203 103 LYS HG2 H 1.347 0.04 2 878 203 103 LYS HG3 H 1.347 0.04 2 879 203 103 LYS CA C 54.713 0.50 1 880 203 103 LYS CB C 36.700 0.50 1 881 203 103 LYS CG C 25.180 0.50 1 882 203 103 LYS N N 123.180 0.50 1 883 204 104 ILE H H 9.640 0.04 1 884 204 104 ILE HA H 3.845 0.04 1 885 204 104 ILE HB H 1.632 0.04 1 886 204 104 ILE HD1 H 0.703 0.04 1 887 204 104 ILE HG12 H 0.760 0.04 9 888 204 104 ILE HG13 H 1.666 0.04 9 889 204 104 ILE HG2 H 0.764 0.04 4 890 204 104 ILE CA C 61.508 0.50 1 891 204 104 ILE CB C 39.400 0.50 1 892 204 104 ILE CD1 C 13.695 0.50 1 893 204 104 ILE CG1 C 27.992 0.50 9 894 204 104 ILE CG2 C 17.680 0.50 9 895 204 104 ILE N N 125.770 0.50 1 896 205 105 ALA H H 8.380 0.04 1 897 205 105 ALA HA H 4.325 0.04 1 898 205 105 ALA HB H 1.361 0.04 1 899 205 105 ALA CA C 52.838 0.50 1 900 205 105 ALA CB C 19.320 0.50 1 901 205 105 ALA N N 130.310 0.50 1 902 206 106 LYS H H 8.010 0.04 1 903 206 106 LYS HA H 4.153 0.04 1 904 206 106 LYS HB2 H 1.666 0.04 2 905 206 106 LYS HB3 H 1.817 0.04 2 906 206 106 LYS HG2 H 1.387 0.04 2 907 206 106 LYS HG3 H 1.387 0.04 2 908 206 106 LYS CA C 58.226 0.50 1 909 206 106 LYS CB C 34.339 0.50 1 910 206 106 LYS CG C 25.180 0.50 1 911 206 106 LYS N N 127.540 0.50 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 119,120 180,181 223,224 258,259 290,290,291 307,309 348,349 401,402,403 420,421 440,441,442 450,451,452 600,601,602,603 637,638 707,708,709 717,718,719,720 760,761,762 827,828,829,830 844,845,846,847 889,890,891 stop_ save_