data_6309 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for domain III of the omsk hemorrhagic fever envelope protein ; _BMRB_accession_number 6309 _BMRB_flat_file_name bmr6309.str _Entry_type original _Submission_date 2004-08-30 _Accession_date 2004-08-30 _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 Volk David E. . 2 Beasley David W.C. . 3 Kallick Deborah A. . 4 Barrett Alan D.T. . 5 Gorenstein David G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 523 "13C chemical shifts" 361 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-01-18 original author 'original release' 2008-07-01 update BMRB 'update entry citation' stop_ _Original_release_date 2004-08-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the envelope protein domain III of Omsk hemorrhagic fever virus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16647096 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volk David E. . 2 Chavez Leonard . . 3 Beasley David W.C. . 4 Barrett Alan D.T. . 5 Holbrook Michael R. . 6 Gorenstein David G. . stop_ _Journal_abbreviation Virology _Journal_volume 351 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 188 _Page_last 195 _Year 2006 _Details . loop_ _Keyword 'Chemical Shifts' NMR OHF 'Solution Structure' 'omsk hemorrhagic fever' stop_ save_ ################################## # Molecular system description # ################################## save_system_OHFD3 _Saveframe_category molecular_system _Mol_system_name OHFD3 _Abbreviation_common OHFD3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OHFD3 $OHFD3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OHFD3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'OHF D3' _Abbreviation_common OHFD3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; ISKGLTYTMCDKAKFTWKRA PTDSGHDTVVMEVAFSGTKP CRIPVRAVAHGAPDVDVAML ITPNPTMENNGGGFIEMQLP PGDNIIYVGELKHQWFQKG ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 SER 3 LYS 4 GLY 5 LEU 6 THR 7 TYR 8 THR 9 MET 10 CYS 11 ASP 12 LYS 13 ALA 14 LYS 15 PHE 16 THR 17 TRP 18 LYS 19 ARG 20 ALA 21 PRO 22 THR 23 ASP 24 SER 25 GLY 26 HIS 27 ASP 28 THR 29 VAL 30 VAL 31 MET 32 GLU 33 VAL 34 ALA 35 PHE 36 SER 37 GLY 38 THR 39 LYS 40 PRO 41 CYS 42 ARG 43 ILE 44 PRO 45 VAL 46 ARG 47 ALA 48 VAL 49 ALA 50 HIS 51 GLY 52 ALA 53 PRO 54 ASP 55 VAL 56 ASP 57 VAL 58 ALA 59 MET 60 LEU 61 ILE 62 THR 63 PRO 64 ASN 65 PRO 66 THR 67 MET 68 GLU 69 ASN 70 ASN 71 GLY 72 GLY 73 GLY 74 PHE 75 ILE 76 GLU 77 MET 78 GLN 79 LEU 80 PRO 81 PRO 82 GLY 83 ASP 84 ASN 85 ILE 86 ILE 87 TYR 88 VAL 89 GLY 90 GLU 91 LEU 92 LYS 93 HIS 94 GLN 95 TRP 96 PHE 97 GLN 98 LYS 99 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1Z3R 'Solution Structure Of The Omsk Hemhorraghic Fever Envelope Protein Domain Iii' 100.00 99 100.00 100.00 7.44e-53 GenBank AAO65816 'envelope glycoprotein E [Omsk hemorrhagic fever virus]' 97.98 199 100.00 100.00 1.20e-52 GenBank AAO65817 'envelope glycoprotein E [Omsk hemorrhagic fever virus]' 97.98 182 100.00 100.00 1.94e-52 GenBank AAO65818 'envelope glycoprotein E [Omsk hemorrhagic fever virus]' 97.98 182 100.00 100.00 1.91e-52 GenBank AAO65819 'envelope glycoprotein E [Omsk hemorrhagic fever virus]' 97.98 182 100.00 100.00 1.88e-52 GenBank AAO65821 'envelope glycoprotein E [Omsk hemorrhagic fever virus]' 97.98 199 98.97 98.97 5.47e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $OHFD3 'Omsk Hemorrhagic Fever' . Viruses . Flavividae 'Omsk Hemorrhagic Fever' 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 $OHFD3 'recombinant technology' . . . . . 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 $OHFD3 0.7 mM '[U-98% 13C; U-99% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HCCONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_CCONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_15N-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label . save_ save_13C-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Cond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.05 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCACB CBCACONH HCCONH CCONH HCCH-TOCSY HNCO HNCACO '15N-edited NOESY' '13C-edited NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Cond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name OHFD3 _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 . 4 GLY HA2 H 3.81 0.02 2 2 . 4 GLY HA3 H 3.72 0.02 2 3 . 4 GLY CA C 45.2 0.2 1 4 . 5 LEU H H 7.93 0.02 1 5 . 5 LEU HA H 4.34 0.02 1 6 . 5 LEU HB2 H 1.58 0.02 2 7 . 5 LEU HB3 H 1.45 0.02 2 8 . 5 LEU HG H 1.57 0.02 1 9 . 5 LEU HD1 H 0.91 0.02 2 10 . 5 LEU HD2 H 0.85 0.02 2 11 . 5 LEU C C 177.0 0.2 1 12 . 5 LEU CA C 55.0 0.2 1 13 . 5 LEU CB C 42.2 0.2 1 14 . 5 LEU CG C 26.8 0.2 1 15 . 5 LEU CD1 C 24.4 0.2 2 16 . 5 LEU CD2 C 23.1 0.2 2 17 . 5 LEU N N 121.8 0.2 1 18 . 6 THR H H 8.18 0.02 1 19 . 6 THR HA H 4.30 0.02 1 20 . 6 THR HB H 4.15 0.02 1 21 . 6 THR HG2 H 1.13 0.02 1 22 . 6 THR CA C 61.5 0.2 1 23 . 6 THR CB C 69.9 0.2 1 24 . 6 THR CG2 C 21.1 0.2 1 25 . 6 THR N N 117.0 0.2 1 26 . 7 TYR H H 8.20 0.02 1 27 . 7 TYR HA H 4.80 0.02 1 28 . 7 TYR HB2 H 2.79 0.02 1 29 . 7 TYR HB3 H 3.10 0.02 1 30 . 7 TYR C C 176.1 0.2 1 31 . 7 TYR CA C 56.2 0.2 1 32 . 7 TYR CB C 39.7 0.2 1 33 . 7 TYR N N 123.2 0.2 1 34 . 8 THR H H 8.51 0.02 1 35 . 8 THR HA H 4.37 0.02 1 36 . 8 THR HB H 4.24 0.02 1 37 . 8 THR HG2 H 1.27 0.02 1 38 . 8 THR C C 174.4 0.2 1 39 . 8 THR CA C 61.2 0.2 1 40 . 8 THR CB C 70.0 0.2 1 41 . 8 THR CG2 C 21.3 0.2 1 42 . 8 THR N N 116.0 0.2 1 43 . 9 MET H H 8.68 0.02 1 44 . 9 MET HA H 4.87 0.02 1 45 . 9 MET HB2 H 2.05 0.02 1 46 . 9 MET HB3 H 2.05 0.02 1 47 . 9 MET HG2 H 2.74 0.02 1 48 . 9 MET HG3 H 2.68 0.02 1 49 . 9 MET C C 177.6 0.2 1 50 . 9 MET CA C 54.4 0.2 1 51 . 9 MET CB C 31.2 0.2 1 52 . 9 MET CG C 31.2 0.2 1 53 . 9 MET N N 123.5 0.2 1 54 . 10 CYS H H 9.59 0.02 1 55 . 10 CYS HA H 4.52 0.02 1 56 . 10 CYS HB2 H 2.15 0.02 1 57 . 10 CYS HB3 H 2.65 0.02 1 58 . 10 CYS C C 174.8 0.2 1 59 . 10 CYS CA C 54.1 0.2 1 60 . 10 CYS CB C 40.3 0.2 1 61 . 10 CYS N N 125.2 0.2 1 62 . 11 ASP H H 7.89 0.02 1 63 . 11 ASP HA H 4.46 0.02 1 64 . 11 ASP HB2 H 2.81 0.02 2 65 . 11 ASP HB3 H 2.76 0.02 2 66 . 11 ASP C C 177.3 0.2 1 67 . 11 ASP CA C 55.4 0.2 1 68 . 11 ASP CB C 42.1 0.2 1 69 . 11 ASP N N 122.2 0.2 1 70 . 12 LYS H H 8.34 0.02 1 71 . 12 LYS HA H 4.16 0.02 1 72 . 12 LYS HB2 H 2.01 0.02 1 73 . 12 LYS HB3 H 2.01 0.02 1 74 . 12 LYS HG2 H 1.61 0.02 1 75 . 12 LYS HG3 H 1.61 0.02 1 76 . 12 LYS HD2 H 1.71 0.02 1 77 . 12 LYS HD3 H 1.71 0.02 1 78 . 12 LYS C C 177.0 0.2 1 79 . 12 LYS CA C 58.7 0.2 1 80 . 12 LYS CB C 32.6 0.2 1 81 . 12 LYS CG C 24.0 0.2 1 82 . 12 LYS CD C 29.3 0.2 1 83 . 12 LYS N N 124.46 0.2 1 84 . 13 ALA H H 8.94 0.02 1 85 . 13 ALA HA H 4.63 0.02 1 86 . 13 ALA HB H 1.49 0.02 1 87 . 13 ALA C C 179.2 0.2 1 88 . 13 ALA CA C 52.8 0.2 1 89 . 13 ALA CB C 19.9 0.2 1 90 . 13 ALA N N 122.8 0.2 1 91 . 14 LYS H H 6.96 0.02 1 92 . 14 LYS HA H 4.46 0.02 1 93 . 14 LYS HB2 H 1.15 0.02 1 94 . 14 LYS HB3 H 1.83 0.02 1 95 . 14 LYS HG2 H 1.09 0.02 2 96 . 14 LYS HG3 H 0.96 0.02 2 97 . 14 LYS HD2 H 1.20 0.02 1 98 . 14 LYS HD3 H 1.20 0.02 1 99 . 14 LYS HE2 H 2.83 0.02 1 100 . 14 LYS HE3 H 2.83 0.02 1 101 . 14 LYS C C 174.7 0.2 1 102 . 14 LYS CA C 55.9 0.2 1 103 . 14 LYS CB C 32.1 0.2 1 104 . 14 LYS CG C 25.2 0.2 1 105 . 14 LYS CD C 28.6 0.2 1 106 . 14 LYS CE C 42.4 0.2 1 107 . 14 LYS N N 117.5 0.2 1 108 . 15 PHE H H 8.67 0.02 1 109 . 15 PHE HA H 5.64 0.02 1 110 . 15 PHE HB2 H 3.13 0.02 1 111 . 15 PHE HB3 H 2.73 0.02 1 112 . 15 PHE HD1 H 7.25 0.02 1 113 . 15 PHE HD2 H 7.25 0.02 1 114 . 15 PHE HE1 H 6.79 0.02 1 115 . 15 PHE HE2 H 6.79 0.02 1 116 . 15 PHE HZ H 6.30 0.02 1 117 . 15 PHE C C 175.7 0.2 1 118 . 15 PHE CA C 58.6 0.2 1 119 . 15 PHE CB C 41.7 0.2 1 120 . 15 PHE N N 119.7 0.2 1 121 . 16 THR H H 8.54 0.02 1 122 . 16 THR HA H 4.41 0.02 1 123 . 16 THR HB H 4.13 0.02 1 124 . 16 THR HG2 H 1.18 0.02 1 125 . 16 THR C C 174.3 0.2 1 126 . 16 THR CA C 60.4 0.2 1 127 . 16 THR CB C 72.5 0.2 1 128 . 16 THR CG2 C 22.7 0.2 1 129 . 16 THR N N 110.9 0.2 1 130 . 17 TRP H H 8.90 0.02 1 131 . 17 TRP HA H 4.85 0.02 1 132 . 17 TRP HB2 H 2.97 0.02 1 133 . 17 TRP HB3 H 3.30 0.02 1 134 . 17 TRP HD1 H 7.56 0.02 1 135 . 17 TRP HE1 H 10.1 0.02 1 136 . 17 TRP HE3 H 7.49 0.02 1 137 . 17 TRP HZ2 H 6.88 0.02 1 138 . 17 TRP HZ3 H 6.72 0.02 4 139 . 17 TRP HH2 H 6.57 0.02 4 140 . 17 TRP C C 177.2 0.2 1 141 . 17 TRP CA C 57.9 0.2 1 142 . 17 TRP CB C 29.7 0.2 1 143 . 17 TRP N N 121.1 0.2 1 144 . 17 TRP NE1 N 129.6 0.2 1 145 . 18 LYS H H 8.95 0.02 1 146 . 18 LYS HA H 4.57 0.02 1 147 . 18 LYS HB2 H 1.56 0.02 1 148 . 18 LYS HB3 H 1.56 0.02 1 149 . 18 LYS HG2 H 1.34 0.02 1 150 . 18 LYS HG3 H 1.50 0.02 1 151 . 18 LYS HD2 H 1.61 0.02 1 152 . 18 LYS HD3 H 1.61 0.02 1 153 . 18 LYS HE2 H 3.00 0.02 1 154 . 18 LYS HE3 H 3.00 0.02 1 155 . 18 LYS C C 176.9 0.2 1 156 . 18 LYS CA C 58.0 0.2 1 157 . 18 LYS CB C 33.4 0.2 1 158 . 18 LYS CG C 24.7 0.2 1 159 . 18 LYS CD C 28.9 0.2 1 160 . 18 LYS CE C 42.4 0.4 1 161 . 18 LYS N N 127.1 0.2 1 162 . 19 ARG H H 8.76 0.02 1 163 . 19 ARG HA H 4.52 0.02 1 164 . 19 ARG HB2 H 1.75 0.02 1 165 . 19 ARG HB3 H 1.82 0.02 1 166 . 19 ARG HG2 H 1.66 0.02 1 167 . 19 ARG HG3 H 1.66 0.02 1 168 . 19 ARG HD2 H 3.18 0.02 1 169 . 19 ARG HD3 H 3.18 0.02 1 170 . 19 ARG C C 174.4 0.2 1 171 . 19 ARG CA C 56.1 0.2 1 172 . 19 ARG CB C 32.8 0.2 1 173 . 19 ARG CG C 26.6 0.2 1 174 . 19 ARG CD C 43.8 0.2 1 175 . 19 ARG N N 120.5 0.2 1 176 . 20 ALA H H 8.45 0.02 1 177 . 20 ALA HA H 3.44 0.02 1 178 . 20 ALA HB H 0.73 0.02 1 179 . 20 ALA C C 172.9 0.2 1 180 . 20 ALA CA C 50.7 0.2 1 181 . 20 ALA CB C 15.3 0.2 1 182 . 20 ALA N N 129.2 0.2 1 183 . 21 PRO HA H 4.25 0.02 1 184 . 21 PRO HB2 H 1.50 0.02 1 185 . 21 PRO HB3 H 1.15 0.02 1 186 . 21 PRO HG2 H 0.96 0.02 1 187 . 21 PRO HG3 H 1.39 0.02 1 188 . 21 PRO HD2 H 1.38 0.02 1 189 . 21 PRO HD3 H 1.27 0.02 1 190 . 21 PRO C C 174.4 0.2 1 191 . 21 PRO CA C 63.2 0.2 1 192 . 21 PRO CB C 30.9 0.2 1 193 . 21 PRO CG C 27.7 0.2 1 194 . 21 PRO CD C 47.6 0.4 1 195 . 22 THR H H 8.59 0.02 1 196 . 22 THR HA H 4.69 0.02 1 197 . 22 THR HB H 3.96 0.02 1 198 . 22 THR HG2 H 1.11 0.02 1 199 . 22 THR C C 172.0 0.2 1 200 . 22 THR CA C 60.5 0.2 1 201 . 22 THR CB C 71.9 0.2 1 202 . 22 THR CG2 C 19.7 0.2 1 203 . 22 THR N N 117.9 0.2 1 204 . 23 ASP H H 8.50 0.02 1 205 . 23 ASP HA H 4.79 0.02 1 206 . 23 ASP HB2 H 2.98 0.02 1 207 . 23 ASP HB3 H 2.98 0.02 1 208 . 23 ASP C C 177.8 0.2 1 209 . 23 ASP CA C 54.7 0.2 1 210 . 23 ASP CB C 42.2 0.2 1 211 . 23 ASP N N 124.3 0.2 1 212 . 24 SER H H 8.84 0.02 1 213 . 24 SER HA H 4.02 0.02 1 214 . 24 SER HB2 H 3.53 0.02 1 215 . 24 SER HB3 H 3.53 0.02 1 216 . 24 SER C C 175.5 0.2 1 217 . 24 SER CA C 58.6 0.2 1 218 . 24 SER CB C 66.0 0.2 1 219 . 24 SER N N 123.4 0.2 1 220 . 25 GLY H H 8.87 0.02 1 221 . 25 GLY HA2 H 4.49 0.02 1 222 . 25 GLY HA3 H 3.74 0.02 1 223 . 25 GLY C C 174.3 0.2 1 224 . 25 GLY CA C 45.0 0.2 1 225 . 25 GLY N N 111.4 0.2 1 226 . 26 HIS H H 8.05 0.02 1 227 . 26 HIS HA H 5.01 0.02 1 228 . 26 HIS HB2 H 3.39 0.02 2 229 . 26 HIS HB3 H 2.92 0.02 2 230 . 26 HIS C C 174.1 0.2 1 231 . 26 HIS CA C 54.3 0.2 1 232 . 26 HIS CB C 26.5 0.2 1 233 . 26 HIS N N 118.26 0.2 1 234 . 27 ASP H H 9.38 0.02 1 235 . 27 ASP HA H 4.48 0.02 1 236 . 27 ASP HB2 H 3.03 0.02 1 237 . 27 ASP HB3 H 2.82 0.02 1 238 . 27 ASP C C 175.6 0.2 1 239 . 27 ASP CA C 56.1 0.2 1 240 . 27 ASP CB C 38.5 0.2 1 241 . 27 ASP N N 117.2 0.2 1 242 . 28 THR H H 7.10 0.02 1 243 . 28 THR HA H 4.88 0.02 1 244 . 28 THR HB H 4.24 0.02 1 245 . 28 THR HG2 H 1.17 0.02 1 246 . 28 THR C C 172.3 0.2 1 247 . 28 THR CA C 59.2 0.2 1 248 . 28 THR CB C 72.1 0.2 1 249 . 28 THR CG2 C 22.4 0.2 1 250 . 28 THR N N 106.1 0.2 1 251 . 29 VAL H H 9.21 0.02 1 252 . 29 VAL HA H 4.40 0.02 1 253 . 29 VAL HB H 1.17 0.02 1 254 . 29 VAL HG1 H -0.31 0.02 1 255 . 29 VAL HG2 H 0.05 0.02 1 256 . 29 VAL C C 175.3 0.2 1 257 . 29 VAL CA C 61.1 0.2 1 258 . 29 VAL CB C 32.8 0.2 1 259 . 29 VAL CG1 C 21.3 0.2 1 260 . 29 VAL CG2 C 20.3 0.2 1 261 . 29 VAL N N 122.6 0.2 1 262 . 30 VAL H H 8.56 0.02 1 263 . 30 VAL HA H 5.21 0.02 1 264 . 30 VAL HB H 2.00 0.02 1 265 . 30 VAL HG1 H 0.87 0.02 1 266 . 30 VAL HG2 H 0.67 0.02 1 267 . 30 VAL C C 174.7 0.2 1 268 . 30 VAL CA C 58.1 0.2 1 269 . 30 VAL CB C 35.0 0.2 1 270 . 30 VAL CG1 C 22.4 0.2 1 271 . 30 VAL CG2 C 17.7 0.2 1 272 . 30 VAL N N 118.4 0.2 1 273 . 31 MET H H 8.05 0.02 1 274 . 31 MET HA H 4.36 0.02 1 275 . 31 MET HB2 H 2.36 0.02 1 276 . 31 MET HB3 H 1.63 0.02 1 277 . 31 MET HG2 H 2.56 0.02 1 278 . 31 MET HG3 H 2.13 0.02 1 279 . 31 MET C C 172.3 0.2 1 280 . 31 MET CA C 54.2 0.2 1 281 . 31 MET CB C 34.5 0.2 1 282 . 31 MET CG C 29.9 0.2 1 283 . 31 MET N N 116.2 0.2 1 284 . 32 GLU H H 9.56 0.02 1 285 . 32 GLU HA H 5.73 0.02 1 286 . 32 GLU HB2 H 2.28 0.02 1 287 . 32 GLU HB3 H 2.28 0.02 1 288 . 32 GLU HG2 H 2.03 0.02 1 289 . 32 GLU HG3 H 1.98 0.02 1 290 . 32 GLU C C 176.8 0.2 1 291 . 32 GLU CA C 54.4 0.2 1 292 . 32 GLU CB C 36.8 0.2 1 293 . 32 GLU CG C 34.3 0.2 1 294 . 32 GLU N N 118.7 0.2 1 295 . 33 VAL H H 9.17 0.02 1 296 . 33 VAL HA H 5.24 0.02 1 297 . 33 VAL HB H 2.50 0.02 1 298 . 33 VAL HG1 H 0.60 0.02 1 299 . 33 VAL HG2 H 0.97 0.02 1 300 . 33 VAL C C 173.7 0.2 1 301 . 33 VAL CA C 59.2 0.2 1 302 . 33 VAL CB C 34.6 0.2 1 303 . 33 VAL CG1 C 23.2 0.2 1 304 . 33 VAL CG2 C 18.1 0.2 1 305 . 33 VAL N N 120.7 0.2 1 306 . 34 ALA H H 9.07 0.02 1 307 . 34 ALA HA H 4.79 0.02 1 308 . 34 ALA HB H 1.32 0.02 1 309 . 34 ALA C C 175.9 0.2 1 310 . 34 ALA CA C 50.0 0.2 1 311 . 34 ALA CB C 21.0 0.2 1 312 . 34 ALA N N 124.1 0.2 1 313 . 35 PHE H H 8.68 0.02 1 314 . 35 PHE HA H 5.21 0.02 1 315 . 35 PHE HB2 H 2.87 0.02 1 316 . 35 PHE HB3 H 2.56 0.02 1 317 . 35 PHE HD1 H 7.19 0.02 1 318 . 35 PHE HD2 H 7.19 0.02 1 319 . 35 PHE HE1 H 7.29 0.02 1 320 . 35 PHE HE2 H 7.29 0.02 1 321 . 35 PHE HZ H 7.46 0.02 1 322 . 35 PHE CA C 56.1 0.2 1 323 . 35 PHE CB C 44.8 0.2 1 324 . 35 PHE N N 120.3 0.2 1 325 . 36 SER H H 7.76 0.02 1 326 . 36 SER HA H 4.50 0.02 1 327 . 36 SER HB2 H 3.98 0.02 2 328 . 36 SER HB3 H 3.51 0.02 2 329 . 36 SER C C 174.3 0.2 1 330 . 36 SER CA C 57.2 0.2 1 331 . 36 SER CB C 63.6 0.2 1 332 . 36 SER N N 120.2 0.2 1 333 . 37 GLY H H 4.32 0.02 1 334 . 37 GLY HA2 H 4.23 0.02 1 335 . 37 GLY HA3 H 3.02 0.02 1 336 . 37 GLY C C 172.5 0.2 1 337 . 37 GLY CA C 44.7 0.2 1 338 . 37 GLY N N 106.7 0.2 1 339 . 38 THR H H 8.48 0.02 1 340 . 38 THR HA H 4.08 0.02 1 341 . 38 THR HB H 4.02 0.02 1 342 . 38 THR HG2 H 1.22 0.02 1 343 . 38 THR C C 173.3 0.2 1 344 . 38 THR CA C 64.3 0.2 1 345 . 38 THR CB C 69.4 0.2 1 346 . 38 THR N N 118.0 0.2 1 347 . 39 LYS H H 8.53 0.02 1 348 . 39 LYS HA H 4.17 0.02 1 349 . 39 LYS HB2 H 1.58 0.02 1 350 . 39 LYS HB3 H 1.38 0.02 1 351 . 39 LYS HG2 H 1.60 0.02 1 352 . 39 LYS HG3 H 1.60 0.02 1 353 . 39 LYS C C 173.5 0.2 1 354 . 39 LYS CA C 53.6 0.2 1 355 . 39 LYS CB C 33.4 0.2 1 356 . 39 LYS CG C 24.8 0.2 1 357 . 39 LYS N N 127.4 0.2 1 358 . 40 PRO HA H 4.97 0.02 1 359 . 40 PRO HB2 H 2.32 0.02 2 360 . 40 PRO HB3 H 1.55 0.02 2 361 . 40 PRO HG2 H 1.55 0.02 1 362 . 40 PRO HG3 H 1.82 0.02 1 363 . 40 PRO HD2 H 3.49 0.02 1 364 . 40 PRO HD3 H 3.45 0.02 1 365 . 40 PRO C C 175.9 0.2 1 366 . 40 PRO CA C 61.5 0.2 1 367 . 40 PRO CB C 35.3 0.2 1 368 . 40 PRO CG C 24.2 0.2 1 369 . 40 PRO CD C 50.3 0.2 1 370 . 41 CYS H H 8.60 0.02 1 371 . 41 CYS HA H 4.97 0.02 1 372 . 41 CYS HB2 H 3.33 0.02 1 373 . 41 CYS HB3 H 2.98 0.02 1 374 . 41 CYS C C 172.0 0.2 1 375 . 41 CYS CA C 54.8 0.2 1 376 . 41 CYS CB C 43.5 0.2 1 377 . 41 CYS N N 114.2 0.2 1 378 . 42 ARG H H 9.22 0.02 1 379 . 42 ARG HA H 4.47 0.02 1 380 . 42 ARG HB2 H 1.89 0.02 1 381 . 42 ARG HB3 H 1.89 0.02 1 382 . 42 ARG HG2 H 1.52 0.02 1 383 . 42 ARG HG3 H 1.52 0.02 1 384 . 42 ARG HD2 H 3.10 0.02 1 385 . 42 ARG HD3 H 3.10 0.02 1 386 . 42 ARG C C 174.7 0.2 1 387 . 42 ARG CA C 55.45 0.2 1 388 . 42 ARG CB C 31.4 0.2 1 389 . 42 ARG CG C 27.4 0.2 1 390 . 42 ARG N N 121.84 0.2 1 391 . 43 ILE H H 8.50 0.02 1 392 . 43 ILE HA H 3.59 0.02 1 393 . 43 ILE HB H 1.47 0.02 1 394 . 43 ILE HG12 H 0.74 0.02 1 395 . 43 ILE HG13 H 1.55 0.02 1 396 . 43 ILE HG2 H 0.27 0.02 1 397 . 43 ILE HD1 H 0.67 0.02 1 398 . 43 ILE C C 174.1 0.2 1 399 . 43 ILE CA C 60.5 0.2 1 400 . 43 ILE CB C 39.5 0.2 1 401 . 43 ILE CG1 C 28.2 0.2 1 402 . 43 ILE CG2 C 16.5 0.2 1 403 . 43 ILE CD1 C 13.4 0.2 1 404 . 43 ILE N N 128.8 0.2 1 405 . 44 PRO HA H 4.75 0.02 1 406 . 44 PRO HB2 H 2.04 0.02 1 407 . 44 PRO HB3 H 2.18 0.02 1 408 . 44 PRO HG2 H 1.99 0.02 1 409 . 44 PRO HG3 H 2.19 0.02 1 410 . 44 PRO HD2 H 3.38 0.02 1 411 . 44 PRO HD3 H 3.38 0.02 1 412 . 44 PRO C C 174.0 0.2 1 413 . 44 PRO CA C 61.8 0.2 1 414 . 44 PRO CB C 29.1 0.2 1 415 . 44 PRO CG C 26.5 0.2 1 416 . 45 VAL H H 7.85 0.02 1 417 . 45 VAL HA H 5.27 0.02 1 418 . 45 VAL HB H 1.75 0.02 1 419 . 45 VAL HG1 H 0.86 0.02 1 420 . 45 VAL HG2 H 0.80 0.02 1 421 . 45 VAL C C 173.4 0.2 1 422 . 45 VAL CA C 58.7 0.2 1 423 . 45 VAL CB C 33.4 0.2 1 424 . 45 VAL CG1 C 19.5 0.2 1 425 . 45 VAL CG2 C 22.0 0.2 1 426 . 45 VAL N N 124.5 0.2 1 427 . 46 ARG H H 9.08 0.02 1 428 . 46 ARG HA H 4.73 0.02 1 429 . 46 ARG HB2 H 1.72 0.02 1 430 . 46 ARG HB3 H 1.88 0.02 1 431 . 46 ARG HG2 H 1.63 0.02 1 432 . 46 ARG HG3 H 1.27 0.02 1 433 . 46 ARG HD2 H 2.99 0.02 1 434 . 46 ARG HD3 H 2.99 0.02 1 435 . 46 ARG C C 172.7 0.2 1 436 . 46 ARG CA C 54.7 0.2 1 437 . 46 ARG CB C 33.2 0.2 1 438 . 46 ARG CG C 26.5 0.2 1 439 . 46 ARG CD C 43.4 0.2 1 440 . 46 ARG N N 125.5 0.2 1 441 . 47 ALA H H 8.78 0.02 1 442 . 47 ALA HA H 5.67 0.02 1 443 . 47 ALA HB H 1.23 0.02 1 444 . 47 ALA C C 175.1 0.2 1 445 . 47 ALA CA C 51.7 0.2 1 446 . 47 ALA CB C 24.2 0.2 1 447 . 47 ALA N N 121.3 0.2 1 448 . 48 VAL H H 9.11 0.02 1 449 . 48 VAL HA H 5.23 0.02 1 450 . 48 VAL HB H 2.46 0.02 1 451 . 48 VAL HG1 H 1.02 0.02 1 452 . 48 VAL HG2 H 0.96 0.02 1 453 . 48 VAL C C 174.6 0.2 1 454 . 48 VAL CA C 58.6 0.2 1 455 . 48 VAL CB C 34.6 0.2 1 456 . 48 VAL CG1 C 21.0 0.2 1 457 . 48 VAL CG2 C 19.8 0.2 1 458 . 48 VAL N N 113.5 0.2 1 459 . 49 ALA H H 9.52 0.02 1 460 . 49 ALA HA H 4.96 0.02 1 461 . 49 ALA HB H 1.45 0.02 1 462 . 49 ALA C C 179.2 0.2 1 463 . 49 ALA CA C 51.1 0.2 1 464 . 49 ALA CB C 19.6 0.2 1 465 . 49 ALA N N 127.8 0.2 1 466 . 50 HIS H H 8.55 0.02 1 467 . 50 HIS HA H 4.11 0.02 1 468 . 50 HIS HB2 H 2.99 0.02 1 469 . 50 HIS HB3 H 3.06 0.02 1 470 . 50 HIS C C 177.1 0.2 1 471 . 50 HIS CA C 58.6 0.2 1 472 . 50 HIS CB C 29.7 0.2 1 473 . 50 HIS N N 122.46 0.2 1 474 . 51 GLY H H 8.60 0.02 1 475 . 51 GLY HA2 H 4.04 0.02 2 476 . 51 GLY HA3 H 3.71 0.02 2 477 . 51 GLY C C 173.7 0.2 1 478 . 51 GLY CA C 44.8 0.2 1 479 . 51 GLY N N 111.7 0.2 1 480 . 52 ALA H H 7.81 0.02 1 481 . 52 ALA HA H 5.04 0.02 1 482 . 52 ALA HB H 1.31 0.02 1 483 . 52 ALA C C 174.8 0.2 1 484 . 52 ALA CA C 49.8 0.2 1 485 . 52 ALA CB C 18.9 0.2 1 486 . 52 ALA N N 123.2 0.2 1 487 . 53 PRO HA H 4.31 0.02 1 488 . 53 PRO HB2 H 2.05 0.02 2 489 . 53 PRO HB3 H 2.31 0.02 2 490 . 53 PRO HG2 H 2.04 0.02 2 491 . 53 PRO HG3 H 1.92 0.02 2 492 . 53 PRO HD2 H 3.70 0.02 2 493 . 53 PRO HD3 H 3.43 0.02 2 494 . 53 PRO C C 176.5 0.2 1 495 . 53 PRO CA C 64.3 0.2 1 496 . 53 PRO CB C 32.0 0.2 1 497 . 53 PRO CG C 26.7 0.2 1 498 . 54 ASP H H 8.61 0.02 1 499 . 54 ASP HA H 4.67 0.02 1 500 . 54 ASP HB2 H 2.65 0.02 1 501 . 54 ASP HB3 H 2.78 0.02 1 502 . 54 ASP C C 175.7 0.2 1 503 . 54 ASP CA C 54.5 0.2 1 504 . 54 ASP CB C 40.7 0.2 1 505 . 54 ASP N N 116.8 0.2 1 506 . 55 VAL H H 7.11 0.02 1 507 . 55 VAL HA H 4.24 0.02 1 508 . 55 VAL HB H 2.03 0.02 1 509 . 55 VAL HG1 H 0.89 0.02 1 510 . 55 VAL HG2 H 0.89 0.02 1 511 . 55 VAL C C 174.7 0.2 1 512 . 55 VAL CA C 61.8 0.2 1 513 . 55 VAL CB C 33.9 0.2 1 514 . 55 VAL CG1 C 20.6 0.2 1 515 . 55 VAL CG2 C 20.6 0.2 1 516 . 55 VAL N N 120.9 0.2 1 517 . 56 ASP H H 8.64 0.02 1 518 . 56 ASP HA H 5.34 0.02 1 519 . 56 ASP HB2 H 2.92 0.02 1 520 . 56 ASP HB3 H 2.67 0.02 1 521 . 56 ASP C C 178.0 0.2 1 522 . 56 ASP CA C 53.6 0.2 1 523 . 56 ASP CB C 41.0 0.2 1 524 . 56 ASP N N 128.5 0.2 1 525 . 57 VAL H H 9.30 0.02 1 526 . 57 VAL HA H 4.53 0.02 1 527 . 57 VAL HB H 2.44 0.02 1 528 . 57 VAL HG1 H 1.01 0.02 1 529 . 57 VAL HG2 H 0.66 0.02 1 530 . 57 VAL C C 176.5 0.2 1 531 . 57 VAL CA C 59.9 0.2 1 532 . 57 VAL CB C 32.1 0.2 1 533 . 57 VAL CG1 C 21.3 0.2 1 534 . 57 VAL CG2 C 17.4 0.2 1 535 . 57 VAL N N 120.9 0.2 1 536 . 58 ALA H H 8.43 0.02 1 537 . 58 ALA HA H 4.07 0.02 1 538 . 58 ALA HB H 1.38 0.02 1 539 . 58 ALA C C 177.7 0.2 1 540 . 58 ALA CA C 53.4 0.2 1 541 . 58 ALA CB C 18.5 0.2 1 542 . 58 ALA N N 125.1 0.2 1 543 . 59 MET H H 8.04 0.02 1 544 . 59 MET HA H 4.74 0.02 1 545 . 59 MET HB2 H 2.09 0.02 1 546 . 59 MET HB3 H 2.13 0.02 1 547 . 59 MET HG2 H 2.44 0.02 1 548 . 59 MET HG3 H 2.44 0.02 1 549 . 59 MET C C 175.9 0.2 1 550 . 59 MET CA C 53.8 0.2 1 551 . 59 MET CB C 32.3 0.2 1 552 . 59 MET CG C 31.7 0.2 1 553 . 59 MET N N 124.4 0.2 1 554 . 60 LEU H H 8.88 0.02 1 555 . 60 LEU HA H 4.21 0.02 1 556 . 60 LEU HB2 H 1.77 0.02 1 557 . 60 LEU HB3 H 1.50 0.02 1 558 . 60 LEU HG H 1.72 0.02 1 559 . 60 LEU HD1 H 0.98 0.02 1 560 . 60 LEU HD2 H 0.98 0.02 1 561 . 60 LEU C C 176.7 0.2 1 562 . 60 LEU CA C 56.1 0.2 1 563 . 60 LEU CB C 41.0 0.2 1 564 . 60 LEU CG C 27.1 0.2 1 565 . 60 LEU N N 126.3 0.2 1 566 . 61 ILE H H 8.68 0.02 1 567 . 61 ILE HA H 4.03 0.02 1 568 . 61 ILE HB H 1.52 0.02 1 569 . 61 ILE HG12 H 1.38 0.02 1 570 . 61 ILE HG13 H 1.38 0.02 1 571 . 61 ILE HG2 H 0.91 0.02 1 572 . 61 ILE HD1 H 0.78 0.02 1 573 . 61 ILE C C 177.6 0.2 1 574 . 61 ILE CA C 61.2 0.2 1 575 . 61 ILE CB C 37.3 0.2 1 576 . 61 ILE CG1 C 28.8 0.2 1 577 . 61 ILE CG2 C 17.2 0.2 1 578 . 61 ILE CD1 C 10.8 0.2 1 579 . 61 ILE N N 127.3 0.2 1 580 . 62 THR H H 7.49 0.02 1 581 . 62 THR HA H 4.69 0.02 1 582 . 62 THR HB H 4.39 0.02 1 583 . 62 THR HG2 H 1.40 0.02 1 584 . 62 THR C C 174.0 0.2 1 585 . 62 THR CA C 56.1 0.2 1 586 . 62 THR CB C 70.6 0.2 1 587 . 62 THR CG2 C 21.0 0.2 1 588 . 62 THR N N 112.2 0.2 1 589 . 63 PRO HA H 4.30 0.02 1 590 . 63 PRO HB2 H 2.04 0.02 1 591 . 63 PRO HB3 H 2.78 0.02 1 592 . 63 PRO HG2 H 2.28 0.02 1 593 . 63 PRO HG3 H 1.90 0.02 1 594 . 63 PRO HD2 H 3.64 0.02 1 595 . 63 PRO HD3 H 3.92 0.02 1 596 . 63 PRO C C 176.5 0.2 1 597 . 63 PRO CA C 62.8 0.2 1 598 . 63 PRO CB C 32.2 0.2 1 599 . 63 PRO CG C 27.8 0.2 1 600 . 64 ASN H H 8.75 0.02 1 601 . 64 ASN HA H 4.49 0.02 1 602 . 64 ASN HB2 H 2.60 0.02 1 603 . 64 ASN HB3 H 2.69 0.02 1 604 . 64 ASN HD21 H 7.62 0.02 1 605 . 64 ASN HD22 H 6.70 0.02 1 606 . 64 ASN N N 116.02 0.2 1 607 . 64 ASN ND2 N 113.55 0.2 1 608 . 64 ASN C C 171.6 0.2 1 609 . 64 ASN CA C 52.9 0.2 1 610 . 64 ASN CB C 39.1 0.2 1 611 . 65 PRO HA H 4.50 0.02 1 612 . 65 PRO HB2 H 2.14 0.02 1 613 . 65 PRO HB3 H 2.14 0.02 1 614 . 65 PRO HG2 H 1.88 0.02 1 615 . 65 PRO HG3 H 1.88 0.02 1 616 . 65 PRO C C 177.1 0.2 1 617 . 65 PRO CA C 64.1 0.2 1 618 . 65 PRO CB C 31.5 0.2 1 619 . 65 PRO CG C 27.8 0.2 1 620 . 66 THR H H 8.59 0.02 1 621 . 66 THR HA H 4.95 0.02 1 622 . 66 THR HB H 4.08 0.02 1 623 . 66 THR HG2 H 1.01 0.02 1 624 . 66 THR C C 174.2 0.2 1 625 . 66 THR CA C 60.9 0.2 1 626 . 66 THR CB C 72.7 0.2 1 627 . 66 THR CG2 C 21.5 0.2 1 628 . 66 THR N N 118.5 0.2 1 629 . 67 MET H H 8.80 0.02 1 630 . 67 MET HA H 5.06 0.02 1 631 . 67 MET HB2 H 2.21 0.02 1 632 . 67 MET HB3 H 1.88 0.02 1 633 . 67 MET HG2 H 2.15 0.02 1 634 . 67 MET C C 175.3 0.2 1 635 . 67 MET CA C 53.0 0.2 1 636 . 67 MET CB C 29.9 0.2 1 637 . 67 MET N N 120.1 0.2 1 638 . 68 GLU H H 8.24 0.02 1 639 . 68 GLU HA H 4.69 0.02 1 640 . 68 GLU HB2 H 1.72 0.02 1 641 . 68 GLU HB3 H 1.72 0.02 1 642 . 68 GLU HG2 H 2.22 0.02 1 643 . 68 GLU HG3 H 2.35 0.02 1 644 . 68 GLU C C 176.2 0.2 1 645 . 68 GLU CA C 54.2 0.2 1 646 . 68 GLU CB C 31.5 0.2 1 647 . 68 GLU CG C 35.0 0.2 1 648 . 68 GLU N N 121.7 0.2 1 649 . 69 ASN H H 9.42 0.02 1 650 . 69 ASN HA H 4.73 0.02 1 651 . 69 ASN HB2 H 2.88 0.02 1 652 . 69 ASN HB3 H 2.36 0.02 1 653 . 69 ASN HD21 H 7.60 0.02 1 654 . 69 ASN HD22 H 6.86 0.02 1 655 . 69 ASN CA C 56.4 0.2 1 656 . 69 ASN CB C 37.8 0.2 1 657 . 69 ASN N N 120.0 0.2 1 658 . 69 ASN ND2 N 112.95 0.2 1 659 . 70 ASN HA H 4.90 0.02 1 660 . 70 ASN HB2 H 2.88 0.02 1 661 . 70 ASN HB3 H 2.88 0.02 1 662 . 70 ASN HD21 H 7.61 0.02 1 663 . 70 ASN HD22 H 6.99 0.02 1 664 . 70 ASN C C 174.8 0.2 1 665 . 70 ASN CA C 52.3 0.2 1 666 . 70 ASN CB C 38.4 0.2 1 667 . 70 ASN ND2 N 113.17 0.2 1 668 . 71 GLY H H 7.48 0.02 1 669 . 71 GLY HA2 H 4.29 0.02 1 670 . 71 GLY HA3 H 4.10 0.02 1 671 . 71 GLY C C 172.9 0.2 1 672 . 71 GLY CA C 45.4 0.2 1 673 . 71 GLY N N 107.9 0.2 1 674 . 72 GLY H H 8.47 0.02 1 675 . 72 GLY HA2 H 4.16 0.02 1 676 . 72 GLY HA3 H 4.97 0.02 1 677 . 72 GLY C C 175.2 0.2 1 678 . 72 GLY CA C 44.7 0.2 1 679 . 72 GLY N N 109.3 0.2 1 680 . 73 GLY H H 8.84 0.02 1 681 . 73 GLY HA2 H 3.64 0.02 1 682 . 73 GLY HA3 H 4.63 0.02 1 683 . 73 GLY C C 173.3 0.2 1 684 . 73 GLY CA C 46.0 0.2 1 685 . 73 GLY N N 108.3 0.2 1 686 . 74 PHE H H 8.04 0.02 1 687 . 74 PHE HA H 5.13 0.02 1 688 . 74 PHE HB2 H 3.10 0.02 1 689 . 74 PHE HB3 H 3.10 0.02 1 690 . 74 PHE HD1 H 7.29 0.02 1 691 . 74 PHE HD2 H 7.29 0.02 1 692 . 74 PHE HE1 H 7.19 0.02 1 693 . 74 PHE HE2 H 7.19 0.02 1 694 . 74 PHE C C 174.8 0.2 1 695 . 74 PHE CA C 58.0 0.2 1 696 . 74 PHE CB C 39.9 0.2 1 697 . 74 PHE N N 122.65 0.2 1 698 . 75 ILE H H 8.04 0.02 1 699 . 75 ILE HA H 4.36 0.02 1 700 . 75 ILE HB H 1.28 0.02 1 701 . 75 ILE HG12 H 0.63 0.02 1 702 . 75 ILE HG13 H 1.49 0.02 1 703 . 75 ILE HG2 H 0.65 0.02 1 704 . 75 ILE HD1 H 0.61 0.02 1 705 . 75 ILE C C 172.4 0.2 1 706 . 75 ILE CA C 59.9 0.2 1 707 . 75 ILE CB C 41.7 0.2 1 708 . 75 ILE CG1 C 26.9 0.2 1 709 . 75 ILE CG2 C 18.6 0.2 1 710 . 75 ILE CD1 C 14.6 0.2 1 711 . 75 ILE N N 128.1 0.2 1 712 . 76 GLU H H 8.21 0.02 1 713 . 76 GLU HA H 5.32 0.02 1 714 . 76 GLU HB2 H 1.88 0.02 1 715 . 76 GLU HB3 H 1.88 0.02 1 716 . 76 GLU HG2 H 2.20 0.02 1 717 . 76 GLU HG3 H 2.20 0.02 1 718 . 76 GLU C C 175.6 0.2 1 719 . 76 GLU CA C 53.4 0.2 1 720 . 76 GLU CB C 32.1 0.2 1 721 . 76 GLU CG C 35.3 0.2 1 722 . 76 GLU N N 127.0 0.2 1 723 . 77 MET H H 9.32 0.02 1 724 . 77 MET HA H 5.40 0.02 1 725 . 77 MET HB2 H 1.58 0.02 1 726 . 77 MET HB3 H 1.93 0.02 1 727 . 77 MET HG2 H 2.09 0.02 1 728 . 77 MET HG3 H 1.80 0.02 1 729 . 77 MET C C 172.2 0.2 1 730 . 77 MET CA C 53.9 0.2 1 731 . 77 MET CB C 37.8 0.2 1 732 . 77 MET CG C 29.2 0.2 1 733 . 77 MET N N 123.7 0.2 1 734 . 78 GLN H H 9.26 0.02 1 735 . 78 GLN HA H 4.95 0.02 1 736 . 78 GLN HB2 H 1.90 0.02 1 737 . 78 GLN HB3 H 2.10 0.02 1 738 . 78 GLN HG2 H 2.39 0.02 1 739 . 78 GLN HG3 H 2.39 0.02 1 740 . 78 GLN HE21 H 7.51 0.02 1 741 . 78 GLN HE22 H 6.78 0.02 1 742 . 78 GLN C C 174.4 0.2 1 743 . 78 GLN CA C 54.2 0.2 1 744 . 78 GLN CB C 31.8 0.2 1 745 . 78 GLN CG C 34.6 0.2 1 746 . 78 GLN N N 122.2 0.2 1 747 . 78 GLN NE2 N 112.24 0.2 1 748 . 79 LEU H H 8.63 0.02 1 749 . 79 LEU HA H 4.90 0.02 1 750 . 79 LEU HB2 H 1.47 0.02 1 751 . 79 LEU HB3 H 1.30 0.02 1 752 . 79 LEU HG H 1.13 0.02 1 753 . 79 LEU HD1 H 0.75 0.02 1 754 . 79 LEU HD2 H 0.62 0.02 1 755 . 79 LEU C C 173.0 0.2 1 756 . 79 LEU CA C 51.1 0.2 1 757 . 79 LEU CB C 44.1 0.2 1 758 . 79 LEU CG C 26.7 0.2 1 759 . 79 LEU CD1 C 24.7 0.2 1 760 . 79 LEU CD2 C 26.0 0.2 1 761 . 79 LEU N N 125.8 0.2 1 762 . 80 PRO C C 177.1 0.2 1 763 . 81 PRO HA H 3.85 0.02 1 764 . 81 PRO HB2 H 1.72 0.02 1 765 . 81 PRO HB3 H 2.05 0.02 1 766 . 81 PRO HG2 H 2.08 0.02 1 767 . 81 PRO HG3 H 1.91 0.02 1 768 . 81 PRO HD2 H 3.52 0.02 1 769 . 81 PRO HD3 H 3.52 0.02 1 770 . 81 PRO CA C 62.9 0.2 1 771 . 81 PRO CB C 32.0 0.2 1 772 . 81 PRO CG C 27.6 0.2 1 773 . 81 PRO CD C 50.0 0.2 1 774 . 82 GLY H H 8.84 0.02 1 775 . 82 GLY HA2 H 4.56 0.02 1 776 . 82 GLY HA3 H 3.39 0.02 1 777 . 82 GLY C C 172.7 0.2 1 778 . 82 GLY CA C 43.5 0.2 1 779 . 82 GLY N N 111.7 0.2 1 780 . 83 ASP H H 8.41 0.02 1 781 . 83 ASP HA H 4.83 0.02 1 782 . 83 ASP HB2 H 2.53 0.02 1 783 . 83 ASP HB3 H 2.53 0.02 1 784 . 83 ASP C C 175.2 0.2 1 785 . 83 ASP CA C 55.2 0.2 1 786 . 83 ASP CB C 41.6 0.2 1 787 . 83 ASP N N 120.8 0.2 1 788 . 84 ASN H H 8.90 0.02 1 789 . 84 ASN HA H 5.79 0.02 1 790 . 84 ASN HB2 H 2.87 0.02 1 791 . 84 ASN HB3 H 2.35 0.02 1 792 . 84 ASN HD21 H 6.82 0.02 2 793 . 84 ASN HD22 H 5.80 0.02 2 794 . 84 ASN C C 174.5 0.2 1 795 . 84 ASN CA C 52.3 0.2 1 796 . 84 ASN CB C 44.8 0.2 1 797 . 84 ASN N N 123.6 0.2 1 798 . 84 ASN ND2 N 112.76 0.2 1 799 . 85 ILE H H 9.81 0.02 1 800 . 85 ILE HA H 4.47 0.02 1 801 . 85 ILE HB H 1.73 0.02 1 802 . 85 ILE HG12 H 1.46 0.02 1 803 . 85 ILE HG13 H 0.96 0.02 1 804 . 85 ILE HG2 H 0.31 0.02 1 805 . 85 ILE HD1 H 0.91 0.02 1 806 . 85 ILE C C 174.8 0.2 1 807 . 85 ILE CA C 61.8 0.2 1 808 . 85 ILE CB C 39.7 0.2 1 809 . 85 ILE CG1 C 27.7 0.2 1 810 . 85 ILE CG2 C 18.9 0.2 1 811 . 85 ILE CD1 C 13.3 0.2 1 812 . 85 ILE N N 122.9 0.2 1 813 . 86 ILE H H 8.91 0.02 1 814 . 86 ILE HA H 4.19 0.02 1 815 . 86 ILE HB H 1.79 0.02 1 816 . 86 ILE HG12 H 0.82 0.02 1 817 . 86 ILE HG13 H 1.67 0.02 1 818 . 86 ILE HG2 H 0.81 0.02 1 819 . 86 ILE HD1 H 0.51 0.02 1 820 . 86 ILE C C 174.2 0.2 1 821 . 86 ILE CA C 61.6 0.2 1 822 . 86 ILE CB C 40.4 0.2 1 823 . 86 ILE CG1 C 27.7 0.2 1 824 . 86 ILE CG2 C 17.0 0.2 1 825 . 86 ILE CD1 C 14.5 0.2 1 826 . 86 ILE N N 127.8 0.2 1 827 . 87 TYR H H 9.10 0.02 1 828 . 87 TYR HA H 5.66 0.02 1 829 . 87 TYR HB2 H 2.65 0.02 1 830 . 87 TYR HB3 H 3.05 0.02 1 831 . 87 TYR HD1 H 6.96 0.02 1 832 . 87 TYR HD2 H 6.96 0.02 1 833 . 87 TYR HE1 H 6.70 0.02 1 834 . 87 TYR HE2 H 6.70 0.02 1 835 . 87 TYR C C 176.3 0.2 1 836 . 87 TYR CA C 56.3 0.2 1 837 . 87 TYR CB C 41.0 0.2 1 838 . 87 TYR CE1 C 117.95 0.2 1 839 . 87 TYR CE2 C 117.95 0.2 1 840 . 87 TYR N N 124.9 0.2 1 841 . 88 VAL H H 8.48 0.02 1 842 . 88 VAL HA H 4.06 0.02 1 843 . 88 VAL HB H 1.27 0.02 1 844 . 88 VAL HG1 H -0.31 0.02 1 845 . 88 VAL HG2 H 0.53 0.02 1 846 . 88 VAL C C 175.6 0.2 1 847 . 88 VAL CA C 61.2 0.2 1 848 . 88 VAL CB C 30.9 0.2 1 849 . 88 VAL CG1 C 20.5 0.2 1 850 . 88 VAL CG2 C 20.3 0.2 1 851 . 88 VAL N N 123.6 0.2 1 852 . 89 GLY H H 8.03 0.02 1 853 . 89 GLY HA2 H 3.52 0.02 1 854 . 89 GLY HA3 H 4.19 0.02 1 855 . 89 GLY C C 174.7 0.2 1 856 . 89 GLY CA C 47.0 0.2 1 857 . 89 GLY N N 111.6 0.2 1 858 . 90 GLU H H 8.57 0.02 1 859 . 90 GLU HA H 4.34 0.02 1 860 . 90 GLU HB2 H 1.91 0.02 1 861 . 90 GLU HB3 H 2.31 0.02 1 862 . 90 GLU HG2 H 2.24 0.02 1 863 . 90 GLU HG3 H 2.24 0.02 1 864 . 90 GLU C C 177.2 0.2 1 865 . 90 GLU CA C 56.7 0.2 1 866 . 90 GLU CB C 30.3 0.2 1 867 . 90 GLU CG C 36.6 0.2 1 868 . 90 GLU N N 126.2 0.2 1 869 . 91 LEU H H 8.29 0.02 1 870 . 91 LEU HA H 4.21 0.02 1 871 . 91 LEU HB2 H 1.49 0.02 1 872 . 91 LEU HB3 H 1.49 0.02 1 873 . 91 LEU HG H 1.17 0.02 1 874 . 91 LEU HD1 H 0.03 0.02 1 875 . 91 LEU HD2 H -0.10 0.02 1 876 . 91 LEU C C 175.3 0.2 1 877 . 91 LEU CA C 55.4 0.2 1 878 . 91 LEU CB C 41.6 0.2 1 879 . 91 LEU CG C 23.5 0.2 1 880 . 91 LEU CD1 C 23.3 0.2 1 881 . 91 LEU CD2 C 22.2 0.2 1 882 . 91 LEU N N 124.3 0.2 1 883 . 92 LYS H H 8.23 0.02 1 884 . 92 LYS HA H 5.65 0.02 1 885 . 92 LYS HB2 H 1.42 0.02 1 886 . 92 LYS HB3 H 1.57 0.02 1 887 . 92 LYS HG2 H 1.11 0.02 1 888 . 92 LYS HG3 H 1.11 0.02 1 889 . 92 LYS HD2 H 1.66 0.02 1 890 . 92 LYS HD3 H 1.66 0.02 1 891 . 92 LYS HE2 H 3.01 0.02 1 892 . 92 LYS HE3 H 3.01 0.02 1 893 . 92 LYS C C 177.2 0.2 1 894 . 92 LYS CA C 54.2 0.2 1 895 . 92 LYS CB C 36.5 0.2 1 896 . 92 LYS CG C 23.5 0.2 1 897 . 92 LYS CD C 29.5 0.2 1 898 . 92 LYS CE C 41.0 0.2 1 899 . 92 LYS N N 122.2 0.2 1 900 . 93 HIS H H 9.21 0.02 1 901 . 93 HIS HA H 4.65 0.02 1 902 . 93 HIS HB2 H 3.00 0.02 1 903 . 93 HIS HB3 H 2.76 0.02 1 904 . 93 HIS C C 174.3 0.2 1 905 . 93 HIS CA C 56.8 0.2 1 906 . 93 HIS CB C 35.3 0.2 1 907 . 93 HIS N N 124.4 0.2 1 908 . 94 GLN HA H 4.60 0.02 1 909 . 94 GLN HB2 H 2.06 0.02 1 910 . 94 GLN HB3 H 2.06 0.02 1 911 . 94 GLN HG2 H 2.32 0.02 1 912 . 94 GLN HG3 H 2.32 0.02 1 913 . 94 GLN HE21 H 7.74 0.02 1 914 . 94 GLN HE22 H 6.69 0.02 1 915 . 94 GLN C C 174.7 0.2 1 916 . 94 GLN CA C 56.8 0.2 1 917 . 94 GLN CB C 28.4 0.2 1 918 . 94 GLN CG C 33.6 0.2 1 919 . 94 GLN NE2 N 112.55 0.2 1 920 . 95 TRP H H 9.04 0.02 1 921 . 95 TRP HA H 4.85 0.02 1 922 . 95 TRP HB2 H 2.97 0.02 1 923 . 95 TRP HB3 H 2.80 0.02 1 924 . 95 TRP HD1 H 6.61 0.02 1 925 . 95 TRP HE1 H 10.13 0.02 1 926 . 95 TRP HE3 H 7.01 0.02 4 927 . 95 TRP HZ2 H 7.49 0.02 1 928 . 95 TRP HZ3 H 7.47 0.02 1 929 . 95 TRP HH2 H 7.16 0.02 4 930 . 95 TRP C C 173.4 0.2 1 931 . 95 TRP CA C 56.0 0.5 1 932 . 95 TRP CB C 32.8 0.2 1 933 . 95 TRP N N 126.3 0.2 1 934 . 95 TRP NE1 N 129.7 0.2 1 935 . 96 PHE H H 7.81 0.02 1 936 . 96 PHE HA H 4.79 0.02 1 937 . 96 PHE HB2 H 2.80 0.02 2 938 . 96 PHE HB3 H 2.51 0.02 2 939 . 96 PHE C C 173.1 0.2 1 940 . 96 PHE CA C 56.7 0.2 1 941 . 96 PHE CB C 38.6 0.2 1 942 . 96 PHE N N 130.9 0.2 1 943 . 97 GLN H H 8.44 0.02 1 944 . 97 GLN HA H 4.26 0.02 1 945 . 97 GLN HB2 H 2.02 0.02 1 946 . 97 GLN HB3 H 1.72 0.02 1 947 . 97 GLN HG2 H 2.31 0.02 1 948 . 97 GLN HG3 H 2.31 0.02 1 949 . 97 GLN HE21 H 7.64 0.02 1 950 . 97 GLN HE22 H 7.19 0.02 1 951 . 97 GLN C C 174.7 0.2 1 952 . 97 GLN CA C 52.7 0.2 1 953 . 97 GLN CB C 29.2 0.2 1 954 . 97 GLN CG C 32.2 0.2 1 955 . 97 GLN N N 129.8 0.2 1 956 . 97 GLN NE2 N 117.2 0.2 1 957 . 98 LYS H H 8.60 0.2 1 958 . 98 LYS HA H 4.07 0.02 1 959 . 98 LYS HB2 H 1.88 0.02 1 960 . 98 LYS HB3 H 1.88 0.02 1 961 . 98 LYS HG2 H 1.51 0.02 2 962 . 98 LYS HG3 H 1.46 0.02 2 963 . 98 LYS HD2 H 1.73 0.02 1 964 . 98 LYS HD3 H 1.73 0.02 1 965 . 98 LYS HE2 H 3.05 0.02 1 966 . 98 LYS HE3 H 3.05 0.02 1 967 . 98 LYS C C 174.9 0.2 1 968 . 98 LYS CA C 56.8 0.2 1 969 . 98 LYS CB C 32.7 0.2 1 970 . 98 LYS CG C 23.9 0.2 1 971 . 98 LYS CD C 29.0 0.2 1 972 . 98 LYS N N 130.8 0.2 1 973 . 99 GLY H H 7.98 0.02 1 974 . 99 GLY HA2 H 3.86 0.02 1 975 . 99 GLY HA3 H 3.74 0.02 1 976 . 99 GLY C C 178.7 0.2 1 977 . 99 GLY CA C 45.6 0.2 1 978 . 99 GLY N N 116.0 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 138,139 926,929 stop_ save_