data_5950 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignment for the Escherichia coli cell division activator CedA ; _BMRB_accession_number 5950 _BMRB_flat_file_name bmr5950.str _Entry_type original _Submission_date 2003-09-16 _Accession_date 2003-09-16 _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 Chen Ho A. . 2 Simpson Peter J. . 3 Matthews Stephen J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 552 "13C chemical shifts" 381 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-23 original author . stop_ _Original_release_date 2005-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Interactions of the Escherichia coli Cell Division Activator Protein CedA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15865419 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Ho A. . 2 Simpson Peter J. . 3 Huyton T. . . 4 Roper D. . . 5 Matthews Stephen J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6738 _Page_last 6744 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_CedA _Saveframe_category molecular_system _Mol_system_name 'Cell division Activator CedA' _Abbreviation_common CedA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CedA monomer' $CedA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state Monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'putative cell division regulator' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CedA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cell division activator' _Abbreviation_common CedA _Molecular_mass 10201 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MRLVKPVMKKPLRQQNRQII SYVPRTEPAPPEHAIKMDSF RDVWMLRGKYVAFVLMGESF LRSPAFTVPESAQRWANQIR QEGEVTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 LEU 4 VAL 5 LYS 6 PRO 7 VAL 8 MET 9 LYS 10 LYS 11 PRO 12 LEU 13 ARG 14 GLN 15 GLN 16 ASN 17 ARG 18 GLN 19 ILE 20 ILE 21 SER 22 TYR 23 VAL 24 PRO 25 ARG 26 THR 27 GLU 28 PRO 29 ALA 30 PRO 31 PRO 32 GLU 33 HIS 34 ALA 35 ILE 36 LYS 37 MET 38 ASP 39 SER 40 PHE 41 ARG 42 ASP 43 VAL 44 TRP 45 MET 46 LEU 47 ARG 48 GLY 49 LYS 50 TYR 51 VAL 52 ALA 53 PHE 54 VAL 55 LEU 56 MET 57 GLY 58 GLU 59 SER 60 PHE 61 LEU 62 ARG 63 SER 64 PRO 65 ALA 66 PHE 67 THR 68 VAL 69 PRO 70 GLU 71 SER 72 ALA 73 GLN 74 ARG 75 TRP 76 ALA 77 ASN 78 GLN 79 ILE 80 ARG 81 GLN 82 GLU 83 GLY 84 GLU 85 VAL 86 THR 87 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 2BN8 "Solution Structure And Interactions Of The E.Coli Cell Division Activator Protein Ceda" 100.00 87 100.00 100.00 4.03e-56 PDB 2D35 "Solution Structure Of Cell Division Reactivation Factor, Ceda" 71.26 62 100.00 100.00 2.65e-37 DBJ BAB35860 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 87 100.00 100.00 4.03e-56 DBJ BAE76513 "cell division modulator [Escherichia coli str. K-12 substr. W3110]" 100.00 87 100.00 100.00 4.03e-56 DBJ BAG77425 "cell division activator [Escherichia coli SE11]" 91.95 80 100.00 100.00 3.77e-51 DBJ BAI25746 "cell division modulator CedA [Escherichia coli O26:H11 str. 11368]" 100.00 87 100.00 100.00 4.03e-56 DBJ BAI30725 "cell division modulator CedA [Escherichia coli O103:H2 str. 12009]" 100.00 87 100.00 100.00 4.03e-56 EMBL CAP76225 "Cell division activator cedA [Escherichia coli LF82]" 91.95 80 97.50 97.50 2.88e-49 EMBL CAQ32205 "cell division modulator [Escherichia coli BL21(DE3)]" 91.95 80 100.00 100.00 3.77e-51 EMBL CAQ98648 "cell division modulator [Escherichia coli IAI1]" 100.00 87 100.00 100.00 4.03e-56 EMBL CAR08126 "cell division modulator [Escherichia coli ED1a]" 100.00 87 97.70 97.70 2.79e-54 EMBL CAR13216 "cell division modulator [Escherichia coli UMN026]" 100.00 87 100.00 100.00 4.03e-56 GB AAC74801 "cell division modulator [Escherichia coli str. K-12 substr. MG1655]" 91.95 80 100.00 100.00 3.77e-51 GB AAG56717 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 87 100.00 100.00 4.03e-56 GB AAN43088 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 87 100.00 100.00 4.03e-56 GB AAN80588 "Cell division activator cedA [Escherichia coli CFT073]" 100.00 87 97.70 97.70 2.79e-54 GB AAP16980 "hypothetical protein S1614 [Shigella flexneri 2a str. 2457T]" 100.00 87 100.00 100.00 4.03e-56 REF NP_288164 "cell division modulator [Escherichia coli O157:H7 str. EDL933]" 100.00 87 100.00 100.00 4.03e-56 REF NP_310464 "cell division modulator [Escherichia coli O157:H7 str. Sakai]" 100.00 87 100.00 100.00 4.03e-56 REF NP_416245 "cell division modulator [Escherichia coli str. K-12 substr. MG1655]" 91.95 80 100.00 100.00 3.77e-51 REF NP_707381 "cell division modulator [Shigella flexneri 2a str. 301]" 100.00 87 100.00 100.00 4.03e-56 REF NP_754023 "cell division modulator [Escherichia coli CFT073]" 100.00 87 97.70 97.70 2.79e-54 SP A1ABR2 "RecName: Full=Cell division activator CedA [Escherichia coli APEC O1]" 91.95 80 97.50 97.50 2.88e-49 SP A7ZMJ8 "RecName: Full=Cell division activator CedA [Escherichia coli E24377A]" 91.95 80 100.00 100.00 3.77e-51 SP A8A0S2 "RecName: Full=Cell division activator CedA [Escherichia coli HS]" 91.95 80 100.00 100.00 3.77e-51 SP B1LE00 "RecName: Full=Cell division activator CedA [Escherichia coli SMS-3-5]" 91.95 80 97.50 100.00 1.32e-50 SP B5YQ18 "RecName: Full=Cell division activator CedA [Escherichia coli O157:H7 str. EC4115]" 91.95 80 100.00 100.00 3.77e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CedA 'E. coli' 562 Eubacteria . Escherichia coli 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 $CedA '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 $CedA 0.5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_P1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.8 0.3 pH temperature 303 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 . . . 1.0 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $P1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CedA monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET CA C 54.907 0.500 1 2 . 1 MET HA H 4.123 0.020 1 3 . 1 MET CB C 32.938 0.500 1 4 . 1 MET HB2 H 2.150 0.020 1 5 . 1 MET HB3 H 2.150 0.020 1 6 . 2 ARG H H 8.705 0.020 1 7 . 2 ARG N N 124.723 0.200 1 8 . 2 ARG CA C 56.065 0.500 1 9 . 2 ARG HA H 4.362 0.020 1 10 . 2 ARG CB C 35.984 0.500 1 11 . 2 ARG HB2 H 1.742 0.020 1 12 . 2 ARG HB3 H 1.742 0.020 1 13 . 2 ARG CG C 27.130 0.500 1 14 . 2 ARG HG2 H 1.577 0.020 1 15 . 2 ARG HG3 H 1.577 0.020 1 16 . 2 ARG CD C 43.543 0.500 1 17 . 2 ARG HD2 H 3.173 0.020 1 18 . 2 ARG HD3 H 3.173 0.020 1 19 . 3 LEU H H 8.429 0.020 1 20 . 3 LEU N N 125.567 0.200 1 21 . 3 LEU CA C 55.221 0.500 1 22 . 3 LEU HA H 4.379 0.020 1 23 . 3 LEU C C 176.849 0.500 1 24 . 3 LEU CB C 42.875 0.500 1 25 . 3 LEU HB2 H 1.565 0.020 1 26 . 3 LEU HB3 H 1.565 0.020 1 27 . 3 LEU CG C 27.130 0.500 1 28 . 3 LEU CD1 C 24.857 0.500 1 29 . 3 LEU HD1 H 0.906 0.020 1 30 . 3 LEU CD2 C 23.847 0.500 1 31 . 3 LEU HD2 H 0.861 0.020 1 32 . 3 LEU HG H 1.586 0.020 1 33 . 4 VAL H H 8.196 0.020 1 34 . 4 VAL N N 122.830 0.200 1 35 . 4 VAL CA C 61.978 0.500 1 36 . 4 VAL HA H 4.085 0.020 1 37 . 4 VAL CB C 32.685 0.500 1 38 . 4 VAL HB H 1.998 0.020 1 39 . 4 VAL CG1 C 20.816 0.500 1 40 . 4 VAL HG1 H 0.884 0.020 1 41 . 4 VAL CG2 C 20.816 0.500 1 42 . 4 VAL HG2 H 0.884 0.020 1 43 . 5 LYS H H 8.315 0.020 1 44 . 5 LYS N N 126.815 0.200 1 45 . 5 LYS CA C 54.119 0.500 1 46 . 5 LYS HA H 4.587 0.020 1 47 . 5 LYS CB C 39.465 0.500 1 48 . 5 LYS HB2 H 1.805 0.020 1 49 . 5 LYS HB3 H 1.805 0.020 1 50 . 5 LYS CG C 24.857 0.500 1 51 . 5 LYS HG2 H 1.452 0.020 1 52 . 5 LYS HG3 H 1.452 0.020 1 53 . 5 LYS CD C 29.150 0.500 1 54 . 5 LYS HD2 H 1.673 0.020 1 55 . 5 LYS HD3 H 1.673 0.020 1 56 . 5 LYS CE C 41.523 0.500 1 57 . 5 LYS HE2 H 2.978 0.020 1 58 . 5 LYS HE3 H 2.978 0.020 1 59 . 6 PRO CA C 62.988 0.500 1 60 . 6 PRO HA H 4.401 0.020 1 61 . 6 PRO CB C 31.971 0.500 1 62 . 6 PRO HB2 H 2.257 0.020 1 63 . 6 PRO HB3 H 1.850 0.020 1 64 . 6 PRO CG C 27.382 0.500 1 65 . 6 PRO HG2 H 1.977 0.020 1 66 . 6 PRO HG3 H 1.977 0.020 1 67 . 6 PRO CD C 50.614 0.500 1 68 . 6 PRO HD2 H 3.792 0.020 1 69 . 6 PRO HD3 H 3.606 0.020 1 70 . 7 VAL H H 8.205 0.020 1 71 . 7 VAL N N 120.950 0.200 1 72 . 7 VAL CA C 62.202 0.500 1 73 . 7 VAL HA H 4.035 0.020 1 74 . 7 VAL CB C 32.981 0.500 1 75 . 7 VAL HB H 1.994 0.020 1 76 . 7 VAL CG1 C 20.816 0.500 1 77 . 7 VAL HG1 H 0.910 0.020 1 78 . 7 VAL CG2 C 20.816 0.500 1 79 . 7 VAL HG2 H 0.910 0.020 1 80 . 8 MET H H 8.422 0.020 1 81 . 8 MET N N 125.165 0.200 1 82 . 8 MET CA C 60.967 0.500 1 83 . 8 MET HA H 4.469 0.020 1 84 . 8 MET C C 175.869 0.500 1 85 . 8 MET CB C 32.881 0.500 1 86 . 8 MET HB2 H 1.993 0.020 1 87 . 8 MET HB3 H 1.951 0.020 1 88 . 8 MET CG C 31.927 0.500 1 89 . 8 MET HG2 H 2.556 0.020 1 90 . 8 MET HG3 H 2.492 0.020 1 91 . 9 LYS H H 8.331 0.020 1 92 . 9 LYS N N 123.938 0.200 1 93 . 9 LYS CA C 56.123 0.500 1 94 . 9 LYS HA H 4.294 0.020 1 95 . 9 LYS CB C 32.938 0.500 1 96 . 9 LYS HB2 H 1.763 0.020 1 97 . 9 LYS HB3 H 1.693 0.020 1 98 . 9 LYS CG C 24.604 0.500 1 99 . 9 LYS HG2 H 1.414 0.020 1 100 . 9 LYS HG3 H 1.414 0.020 1 101 . 9 LYS CD C 29.150 0.500 1 102 . 9 LYS HD2 H 1.655 0.020 1 103 . 9 LYS HD3 H 1.655 0.020 1 104 . 9 LYS CE C 41.523 0.500 1 105 . 9 LYS HE2 H 2.981 0.020 1 106 . 9 LYS HE3 H 2.981 0.020 1 107 . 10 LYS H H 8.301 0.020 1 108 . 10 LYS N N 124.201 0.200 1 109 . 10 LYS CA C 54.212 0.500 1 110 . 10 LYS HA H 4.568 0.020 1 111 . 10 LYS CB C 33.230 0.500 1 112 . 10 LYS HB2 H 1.790 0.020 1 113 . 10 LYS HB3 H 1.790 0.020 1 114 . 10 LYS CG C 24.857 0.500 1 115 . 10 LYS HG2 H 1.438 0.020 1 116 . 10 LYS HG3 H 1.438 0.020 1 117 . 10 LYS CD C 29.150 0.500 1 118 . 10 LYS HD2 H 1.683 0.020 1 119 . 10 LYS HD3 H 1.683 0.020 1 120 . 10 LYS CE C 41.523 0.500 1 121 . 10 LYS HE2 H 2.979 0.020 1 122 . 10 LYS HE3 H 2.979 0.020 1 123 . 11 PRO CA C 62.735 0.500 1 124 . 11 PRO HA H 4.410 0.020 1 125 . 11 PRO CB C 32.225 0.500 1 126 . 11 PRO HB2 H 2.240 0.020 1 127 . 11 PRO HB3 H 1.824 0.020 1 128 . 11 PRO CG C 27.382 0.500 1 129 . 11 PRO HG3 H 1.952 0.020 1 130 . 11 PRO CD C 50.614 0.500 1 131 . 11 PRO HD2 H 3.801 0.020 1 132 . 11 PRO HD3 H 3.625 0.020 1 133 . 12 LEU H H 8.301 0.020 1 134 . 12 LEU N N 122.884 0.200 1 135 . 12 LEU CA C 55.289 0.500 1 136 . 12 LEU HA H 4.292 0.020 1 137 . 12 LEU C C 177.531 0.500 1 138 . 12 LEU CB C 42.625 0.500 1 139 . 12 LEU HB2 H 1.591 0.020 1 140 . 12 LEU HB3 H 1.591 0.020 1 141 . 12 LEU CG C 27.130 0.500 1 142 . 12 LEU CD1 C 24.857 0.500 1 143 . 12 LEU HD1 H 0.897 0.020 1 144 . 12 LEU CD2 C 23.594 0.500 1 145 . 12 LEU HD2 H 0.862 0.020 1 146 . 12 LEU HG H 1.565 0.020 1 147 . 13 ARG H H 8.303 0.020 1 148 . 13 ARG N N 121.856 0.200 1 149 . 13 ARG CA C 56.174 0.500 1 150 . 13 ARG HA H 4.302 0.020 1 151 . 13 ARG CB C 30.902 0.500 1 152 . 13 ARG HB2 H 1.746 0.020 1 153 . 13 ARG HB3 H 1.746 0.020 1 154 . 13 ARG CG C 27.130 0.500 1 155 . 13 ARG HG2 H 1.608 0.020 1 156 . 13 ARG HG3 H 1.608 0.020 1 157 . 13 ARG CD C 43.543 0.500 1 158 . 13 ARG HD2 H 3.175 0.020 1 159 . 13 ARG HD3 H 3.175 0.020 1 160 . 14 GLN H H 8.403 0.020 1 161 . 14 GLN N N 121.829 0.200 1 162 . 14 GLN CA C 55.993 0.500 1 163 . 14 GLN HA H 4.309 0.020 1 164 . 14 GLN CB C 29.394 0.500 1 165 . 14 GLN HB2 H 2.049 0.020 1 166 . 14 GLN HB3 H 1.942 0.020 1 167 . 14 GLN CG C 33.660 0.500 1 168 . 14 GLN HG2 H 2.297 0.020 1 169 . 14 GLN HG3 H 2.297 0.020 1 170 . 14 GLN NE2 N 112.213 0.200 1 171 . 14 GLN HE21 H 7.499 0.020 1 172 . 14 GLN HE22 H 6.826 0.020 1 173 . 15 GLN H H 8.461 0.020 1 174 . 15 GLN N N 121.780 0.200 1 175 . 15 GLN CA C 56.168 0.500 1 176 . 15 GLN HA H 4.299 0.020 1 177 . 15 GLN CB C 29.735 0.500 1 178 . 15 GLN HB2 H 2.060 0.020 1 179 . 15 GLN HB3 H 1.965 0.020 1 180 . 15 GLN CG C 33.832 0.500 1 181 . 15 GLN HG2 H 2.319 0.020 1 182 . 15 GLN HG3 H 2.319 0.020 1 183 . 15 GLN NE2 N 112.135 0.200 1 184 . 15 GLN HE21 H 7.512 0.020 1 185 . 15 GLN HE22 H 6.849 0.020 1 186 . 16 ASN H H 8.485 0.020 1 187 . 16 ASN N N 120.167 0.200 1 188 . 16 ASN CA C 53.585 0.500 1 189 . 16 ASN HA H 4.669 0.020 1 190 . 16 ASN C C 175.145 0.500 1 191 . 16 ASN CB C 38.837 0.500 1 192 . 16 ASN HB2 H 2.810 0.020 1 193 . 16 ASN HB3 H 2.740 0.020 1 194 . 17 ARG H H 8.485 0.020 1 195 . 17 ARG N N 120.167 0.200 1 196 . 17 ARG CA C 56.331 0.500 1 197 . 17 ARG HA H 4.302 0.020 1 198 . 17 ARG C C 176.187 0.500 1 199 . 17 ARG CB C 30.624 0.500 1 200 . 17 ARG HB2 H 1.795 0.020 1 201 . 17 ARG HB3 H 1.723 0.020 1 202 . 17 ARG CG C 27.635 0.500 1 203 . 17 ARG HG2 H 1.587 0.020 1 204 . 17 ARG HG3 H 1.587 0.020 1 205 . 17 ARG CD C 43.543 0.500 1 206 . 17 ARG HD2 H 3.166 0.020 1 207 . 17 ARG HD3 H 3.166 0.020 1 208 . 18 GLN H H 8.436 0.020 1 209 . 18 GLN N N 121.588 0.200 1 210 . 18 GLN CA C 61.262 0.500 1 211 . 18 GLN HA H 4.315 0.020 1 212 . 18 GLN C C 175.741 0.500 1 213 . 18 GLN CB C 29.566 0.500 1 214 . 18 GLN HB2 H 2.023 0.020 1 215 . 18 GLN HB3 H 2.023 0.020 1 216 . 18 GLN HG2 H 2.389 0.020 1 217 . 18 GLN HG3 H 2.389 0.020 1 218 . 18 GLN NE2 N 112.079 0.200 1 219 . 18 GLN HE21 H 7.559 0.020 1 220 . 18 GLN HE22 H 6.907 0.020 1 221 . 19 ILE H H 8.415 0.020 1 222 . 19 ILE N N 126.286 0.200 1 223 . 19 ILE CA C 60.968 0.500 1 224 . 19 ILE HA H 4.185 0.020 1 225 . 19 ILE C C 176.125 0.500 1 226 . 19 ILE CB C 38.746 0.500 1 227 . 19 ILE HB H 1.793 0.020 1 228 . 19 ILE CG2 C 17.534 0.500 1 229 . 19 ILE HG2 H 0.826 0.020 1 230 . 19 ILE CG1 C 27.382 0.500 1 231 . 19 ILE HG12 H 1.436 0.020 1 232 . 19 ILE HG13 H 1.130 0.020 1 233 . 19 ILE CD1 C 13.038 0.500 1 234 . 19 ILE HD1 H 0.814 0.020 1 235 . 20 ILE H H 8.342 0.020 1 236 . 20 ILE N N 126.142 0.200 1 237 . 20 ILE CA C 60.859 0.500 1 238 . 20 ILE HA H 4.154 0.020 1 239 . 20 ILE C C 175.898 0.500 1 240 . 20 ILE CB C 38.677 0.500 1 241 . 20 ILE HB H 1.766 0.020 1 242 . 20 ILE CG2 C 17.582 0.500 1 243 . 20 ILE HG2 H 0.772 0.020 1 244 . 20 ILE CG1 C 27.177 0.500 1 245 . 20 ILE HG12 H 1.401 0.020 1 246 . 20 ILE HG13 H 1.115 0.020 1 247 . 20 ILE CD1 C 12.785 0.500 1 248 . 20 ILE HD1 H 0.785 0.020 1 249 . 21 SER H H 8.323 0.020 1 250 . 21 SER N N 120.635 0.200 1 251 . 21 SER CA C 57.952 0.500 1 252 . 21 SER HA H 4.434 0.020 1 253 . 21 SER CB C 63.974 0.500 1 254 . 21 SER HB2 H 3.743 0.020 1 255 . 21 SER HB3 H 3.743 0.020 1 256 . 22 TYR H H 8.267 0.020 1 257 . 22 TYR N N 123.192 0.200 1 258 . 22 TYR CA C 57.825 0.500 1 259 . 22 TYR HA H 4.569 0.020 1 260 . 22 TYR C C 174.861 0.500 1 261 . 22 TYR CB C 39.044 0.500 1 262 . 22 TYR HB2 H 2.926 0.020 1 263 . 22 TYR HB3 H 2.926 0.020 1 264 . 22 TYR CD1 C 133.254 0.500 1 265 . 22 TYR HD1 H 7.047 0.020 1 266 . 22 TYR CE1 C 118.170 0.500 1 267 . 22 TYR HE1 H 6.754 0.020 1 268 . 23 VAL H H 7.962 0.020 1 269 . 23 VAL N N 125.772 0.200 1 270 . 23 VAL CA C 59.592 0.500 1 271 . 23 VAL HA H 4.268 0.020 1 272 . 23 VAL CB C 33.330 0.500 1 273 . 23 VAL HB H 1.902 0.020 1 274 . 23 VAL CG1 C 20.816 0.500 1 275 . 23 VAL HG1 H 0.872 0.020 1 276 . 23 VAL CG2 C 20.564 0.500 1 277 . 23 VAL HG2 H 0.844 0.020 1 278 . 24 PRO CA C 62.997 0.500 1 279 . 24 PRO HA H 4.476 0.020 1 280 . 24 PRO C C 176.025 0.500 1 281 . 24 PRO CB C 32.227 0.500 1 282 . 24 PRO HB2 H 2.314 0.020 1 283 . 24 PRO HB3 H 1.872 0.020 1 284 . 24 PRO CG C 27.429 0.500 1 285 . 24 PRO HG2 H 1.992 0.020 1 286 . 24 PRO HG3 H 1.924 0.020 1 287 . 24 PRO CD C 51.163 0.500 1 288 . 24 PRO HD2 H 3.744 0.020 1 289 . 24 PRO HD3 H 3.601 0.020 1 290 . 25 ARG H H 8.374 0.020 1 291 . 25 ARG N N 121.607 0.200 1 292 . 25 ARG CA C 56.122 0.500 1 293 . 25 ARG HA H 4.343 0.020 1 294 . 25 ARG C C 176.167 0.500 1 295 . 25 ARG CB C 30.889 0.500 1 296 . 25 ARG HB2 H 1.840 0.020 1 297 . 25 ARG HB3 H 1.762 0.020 1 298 . 25 ARG CG C 27.305 0.500 1 299 . 25 ARG HG2 H 1.637 0.020 1 300 . 25 ARG HG3 H 1.637 0.020 1 301 . 25 ARG CD C 43.038 0.500 1 302 . 25 ARG HD2 H 3.178 0.020 1 303 . 25 ARG HD3 H 3.178 0.020 1 304 . 25 ARG NE N 84.892 0.200 1 305 . 25 ARG HE H 7.192 0.020 1 306 . 26 THR H H 8.150 0.020 1 307 . 26 THR N N 115.498 0.200 1 308 . 26 THR CA C 61.174 0.500 1 309 . 26 THR HA H 4.486 0.020 1 310 . 26 THR C C 174.350 0.500 1 311 . 26 THR CB C 70.563 0.500 1 312 . 26 THR HB H 4.116 0.020 1 313 . 26 THR CG2 C 22.079 0.500 1 314 . 26 THR HG2 H 1.123 0.020 1 315 . 27 GLU H H 8.525 0.020 1 316 . 27 GLU N N 123.017 0.200 1 317 . 27 GLU CA C 53.617 0.500 1 318 . 27 GLU HA H 4.667 0.020 1 319 . 27 GLU CB C 29.954 0.500 1 320 . 27 GLU HB2 H 2.051 0.020 1 321 . 27 GLU HB3 H 1.803 0.020 1 322 . 27 GLU CG C 33.443 0.500 1 323 . 27 GLU HG2 H 2.376 0.020 1 324 . 27 GLU HG3 H 2.376 0.020 1 325 . 28 PRO CA C 63.030 0.500 1 326 . 28 PRO HA H 4.253 0.020 1 327 . 28 PRO C C 175.244 0.500 1 328 . 28 PRO CB C 31.974 0.500 1 329 . 28 PRO HB2 H 1.998 0.020 1 330 . 28 PRO HB3 H 1.562 0.020 1 331 . 28 PRO CG C 27.382 0.500 1 332 . 28 PRO HG2 H 1.759 0.020 1 333 . 28 PRO HG3 H 1.759 0.020 1 334 . 28 PRO CD C 50.614 0.500 1 335 . 28 PRO HD2 H 3.682 0.020 1 336 . 28 PRO HD3 H 3.552 0.020 1 337 . 29 ALA H H 8.007 0.020 1 338 . 29 ALA N N 124.231 0.200 1 339 . 29 ALA CA C 50.074 0.500 1 340 . 29 ALA HA H 4.380 0.020 1 341 . 29 ALA CB C 19.156 0.500 1 342 . 29 ALA HB H 1.164 0.020 1 343 . 30 PRO CA C 63.030 0.500 1 344 . 30 PRO HA H 4.288 0.020 1 345 . 30 PRO CB C 32.227 0.500 1 346 . 30 PRO HB2 H 2.283 0.020 1 347 . 30 PRO HB3 H 1.887 0.020 1 348 . 30 PRO CG C 27.429 0.500 1 349 . 30 PRO HG2 H 1.974 0.020 1 350 . 30 PRO HG3 H 1.974 0.020 1 351 . 30 PRO CD C 50.911 0.500 1 352 . 30 PRO HD2 H 3.647 0.020 1 353 . 30 PRO HD3 H 3.592 0.020 1 354 . 31 PRO CA C 62.735 0.500 1 355 . 31 PRO HA H 4.186 0.020 1 356 . 31 PRO C C 176.537 0.500 1 357 . 31 PRO CB C 31.927 0.500 1 358 . 31 PRO HB2 H 2.084 0.020 1 359 . 31 PRO HB3 H 1.648 0.020 1 360 . 31 PRO CG C 27.382 0.500 1 361 . 31 PRO HG2 H 1.678 0.020 1 362 . 31 PRO HG3 H 1.548 0.020 1 363 . 31 PRO CD C 49.932 0.500 1 364 . 31 PRO HD2 H 3.149 0.020 1 365 . 31 PRO HD3 H 2.643 0.020 1 366 . 32 GLU H H 8.239 0.020 1 367 . 32 GLU N N 119.823 0.200 1 368 . 32 GLU CA C 57.223 0.500 1 369 . 32 GLU HA H 3.966 0.020 1 370 . 32 GLU C C 176.522 0.500 1 371 . 32 GLU CB C 29.449 0.500 1 372 . 32 GLU HB2 H 1.803 0.020 1 373 . 32 GLU HB3 H 1.757 0.020 1 374 . 32 GLU CG C 35.004 0.500 1 375 . 32 GLU HG2 H 2.115 0.020 1 376 . 32 GLU HG3 H 2.006 0.020 1 377 . 33 HIS H H 8.556 0.020 1 378 . 33 HIS N N 114.470 0.200 1 379 . 33 HIS CA C 55.960 0.500 1 380 . 33 HIS HA H 4.480 0.020 1 381 . 33 HIS C C 173.938 0.500 1 382 . 33 HIS CB C 27.493 0.500 1 383 . 33 HIS HB2 H 3.378 0.020 1 384 . 33 HIS HB3 H 3.342 0.020 1 385 . 33 HIS CD2 C 119.966 0.500 1 386 . 33 HIS HD2 H 7.221 0.020 1 387 . 33 HIS CE1 C 136.487 0.500 1 388 . 33 HIS HE1 H 8.592 0.020 1 389 . 34 ALA H H 7.849 0.020 1 390 . 34 ALA N N 123.204 0.200 1 391 . 34 ALA CA C 51.915 0.500 1 392 . 34 ALA HA H 4.872 0.020 1 393 . 34 ALA C C 176.806 0.500 1 394 . 34 ALA CB C 20.481 0.500 1 395 . 34 ALA HB H 1.302 0.020 1 396 . 35 ILE H H 8.829 0.020 1 397 . 35 ILE N N 122.392 0.200 1 398 . 35 ILE CA C 59.813 0.500 1 399 . 35 ILE HA H 4.522 0.020 1 400 . 35 ILE C C 175.287 0.500 1 401 . 35 ILE CB C 41.064 0.500 1 402 . 35 ILE HB H 1.848 0.020 1 403 . 35 ILE CG2 C 17.608 0.500 1 404 . 35 ILE HG2 H 0.925 0.020 1 405 . 35 ILE CG1 C 27.382 0.500 1 406 . 35 ILE HG12 H 1.614 0.020 1 407 . 35 ILE HG13 H 1.210 0.020 1 408 . 35 ILE CD1 C 12.939 0.500 1 409 . 35 ILE HD1 H 0.882 0.020 1 410 . 36 LYS H H 8.950 0.020 1 411 . 36 LYS N N 131.346 0.200 1 412 . 36 LYS CA C 57.029 0.500 1 413 . 36 LYS HA H 3.243 0.020 1 414 . 36 LYS C C 176.622 0.500 1 415 . 36 LYS CB C 32.437 0.500 1 416 . 36 LYS HB2 H 1.512 0.020 1 417 . 36 LYS HB3 H 1.512 0.020 1 418 . 36 LYS CG C 24.604 0.500 1 419 . 36 LYS HG2 H 0.956 0.020 1 420 . 36 LYS HG3 H 0.102 0.020 1 421 . 36 LYS CD C 27.635 0.500 1 422 . 36 LYS HD2 H 0.935 0.020 1 423 . 36 LYS HD3 H 0.670 0.020 1 424 . 36 LYS CE C 43.038 0.500 1 425 . 36 LYS HE2 H 2.751 0.020 1 426 . 36 LYS HE3 H 2.537 0.020 1 427 . 36 LYS NZ N 32.092 0.200 1 428 . 36 LYS HZ H 7.046 0.020 1 429 . 37 MET H H 7.916 0.020 1 430 . 37 MET N N 124.795 0.200 1 431 . 37 MET CA C 54.193 0.500 1 432 . 37 MET HA H 4.720 0.020 1 433 . 37 MET C C 176.821 0.500 1 434 . 37 MET CB C 32.692 0.500 1 435 . 37 MET HB2 H 2.508 0.020 1 436 . 37 MET HB3 H 2.024 0.020 1 437 . 37 MET CG C 32.692 0.500 1 438 . 37 MET CE C 17.608 0.500 1 439 . 37 MET HE H 2.194 0.020 1 440 . 38 ASP H H 8.801 0.020 1 441 . 38 ASP N N 124.220 0.200 1 442 . 38 ASP CA C 56.155 0.500 1 443 . 38 ASP HA H 4.422 0.020 1 444 . 38 ASP C C 176.920 0.500 1 445 . 38 ASP CB C 40.054 0.500 1 446 . 38 ASP HB2 H 2.721 0.020 1 447 . 38 ASP HB3 H 2.721 0.020 1 448 . 39 SER H H 8.321 0.020 1 449 . 39 SER N N 111.978 0.200 1 450 . 39 SER CA C 59.036 0.500 1 451 . 39 SER HA H 4.155 0.020 1 452 . 39 SER C C 172.802 0.500 1 453 . 39 SER CB C 62.777 0.500 1 454 . 39 SER HB2 H 3.558 0.020 1 455 . 39 SER HB3 H 3.558 0.020 1 456 . 40 PHE H H 7.313 0.020 1 457 . 40 PHE N N 118.017 0.200 1 458 . 40 PHE CA C 56.798 0.500 1 459 . 40 PHE HA H 4.634 0.020 1 460 . 40 PHE C C 174.321 0.500 1 461 . 40 PHE CB C 42.382 0.500 1 462 . 40 PHE HB2 H 3.550 0.020 1 463 . 40 PHE HB3 H 2.584 0.020 1 464 . 40 PHE CD1 C 131.818 0.500 1 465 . 40 PHE HD1 H 7.093 0.020 1 466 . 40 PHE CD2 C 131.818 0.500 1 467 . 40 PHE HD2 H 7.093 0.020 1 468 . 40 PHE CE1 C 131.459 0.500 1 469 . 40 PHE HE1 H 7.207 0.020 1 470 . 40 PHE CE2 C 131.459 0.500 1 471 . 40 PHE HE2 H 7.207 0.020 1 472 . 41 ARG H H 8.181 0.020 1 473 . 41 ARG N N 122.176 0.200 1 474 . 41 ARG CA C 59.142 0.500 1 475 . 41 ARG HA H 4.231 0.020 1 476 . 41 ARG C C 178.482 0.500 1 477 . 41 ARG CB C 31.675 0.500 1 478 . 41 ARG HB2 H 1.816 0.020 1 479 . 41 ARG HB3 H 1.816 0.020 1 480 . 41 ARG CG C 26.877 0.500 1 481 . 41 ARG HG2 H 1.701 0.020 1 482 . 41 ARG HG3 H 1.701 0.020 1 483 . 41 ARG CD C 43.796 0.500 1 484 . 41 ARG HD2 H 3.197 0.020 1 485 . 41 ARG HD3 H 3.197 0.020 1 486 . 41 ARG NE N 85.204 0.200 1 487 . 41 ARG HE H 7.275 0.020 1 488 . 42 ASP H H 9.603 0.020 1 489 . 42 ASP N N 116.372 0.200 1 490 . 42 ASP CA C 54.516 0.500 1 491 . 42 ASP HA H 5.498 0.020 1 492 . 42 ASP C C 174.691 0.500 1 493 . 42 ASP CB C 44.921 0.500 1 494 . 42 ASP HB2 H 3.474 0.020 1 495 . 42 ASP HB3 H 2.328 0.020 1 496 . 43 VAL H H 7.164 0.020 1 497 . 43 VAL N N 115.948 0.200 1 498 . 43 VAL CA C 63.729 0.500 1 499 . 43 VAL HA H 4.621 0.020 1 500 . 43 VAL C C 174.762 0.500 1 501 . 43 VAL CB C 34.499 0.500 1 502 . 43 VAL HB H 1.749 0.020 1 503 . 43 VAL CG1 C 22.837 0.500 1 504 . 43 VAL HG1 H 0.836 0.020 1 505 . 43 VAL CG2 C 22.885 0.500 1 506 . 43 VAL HG2 H 0.885 0.020 1 507 . 44 TRP H H 9.922 0.020 1 508 . 44 TRP N N 131.751 0.200 1 509 . 44 TRP CA C 56.882 0.500 1 510 . 44 TRP HA H 5.227 0.020 1 511 . 44 TRP C C 174.108 0.500 1 512 . 44 TRP CB C 33.994 0.500 1 513 . 44 TRP HB2 H 3.188 0.020 1 514 . 44 TRP HB3 H 2.960 0.020 1 515 . 44 TRP NE1 N 129.982 0.200 1 516 . 44 TRP HE1 H 10.561 0.020 1 517 . 44 TRP CE3 C 121.762 0.500 1 518 . 44 TRP HE3 H 7.044 0.020 1 519 . 44 TRP CZ2 C 114.579 0.500 1 520 . 44 TRP HZ2 H 7.444 0.020 1 521 . 44 TRP CZ3 C 124.276 0.500 1 522 . 44 TRP HZ3 H 6.774 0.020 1 523 . 44 TRP CH2 C 124.635 0.500 1 524 . 44 TRP HH2 H 7.307 0.020 1 525 . 45 MET H H 9.834 0.020 1 526 . 45 MET N N 121.964 0.200 1 527 . 45 MET CA C 55.025 0.500 1 528 . 45 MET HA H 5.049 0.020 1 529 . 45 MET C C 175.727 0.500 1 530 . 45 MET CB C 34.751 0.500 1 531 . 45 MET HB2 H 2.053 0.020 1 532 . 45 MET HB3 H 2.053 0.020 1 533 . 45 MET CG C 31.927 0.500 1 534 . 45 MET HG2 H 2.225 0.020 1 535 . 45 MET HG3 H 2.071 0.020 1 536 . 46 LEU H H 8.886 0.020 1 537 . 46 LEU N N 128.132 0.200 1 538 . 46 LEU CA C 54.775 0.500 1 539 . 46 LEU HA H 4.625 0.020 1 540 . 46 LEU C C 175.259 0.500 1 541 . 46 LEU CB C 45.312 0.500 1 542 . 46 LEU HB2 H 1.556 0.020 1 543 . 46 LEU HB3 H 1.139 0.020 1 544 . 46 LEU CG C 27.382 0.500 1 545 . 46 LEU CD1 C 23.895 0.500 1 546 . 46 LEU HD1 H 0.858 0.020 1 547 . 46 LEU CD2 C 26.167 0.500 1 548 . 46 LEU HD2 H 0.825 0.020 1 549 . 46 LEU HG H 1.382 0.020 1 550 . 47 ARG H H 9.517 0.020 1 551 . 47 ARG N N 126.590 0.200 1 552 . 47 ARG CA C 57.149 0.500 1 553 . 47 ARG HA H 3.810 0.020 1 554 . 47 ARG C C 176.096 0.500 1 555 . 47 ARG CB C 28.024 0.500 1 556 . 47 ARG HB2 H 1.679 0.020 1 557 . 47 ARG HB3 H 1.503 0.020 1 558 . 47 ARG CG C 28.223 0.500 1 559 . 47 ARG HG2 H 1.933 0.020 1 560 . 47 ARG HG3 H 1.687 0.020 1 561 . 47 ARG CD C 43.336 0.500 1 562 . 47 ARG HD2 H 3.166 0.020 1 563 . 47 ARG HD3 H 3.124 0.020 1 564 . 47 ARG NE N 84.892 0.200 1 565 . 47 ARG HE H 7.267 0.020 1 566 . 48 GLY H H 8.420 0.020 1 567 . 48 GLY N N 104.352 0.200 1 568 . 48 GLY CA C 45.356 0.500 1 569 . 48 GLY HA2 H 3.479 0.020 1 570 . 48 GLY HA3 H 4.026 0.020 1 571 . 48 GLY C C 173.029 0.500 1 572 . 49 LYS H H 7.444 0.020 1 573 . 49 LYS N N 119.631 0.200 1 574 . 49 LYS CA C 53.392 0.500 1 575 . 49 LYS HA H 4.377 0.020 1 576 . 49 LYS C C 173.569 0.500 1 577 . 49 LYS CB C 35.657 0.500 1 578 . 49 LYS HB2 H 1.698 0.020 1 579 . 49 LYS HB3 H 1.595 0.020 1 580 . 49 LYS CG C 25.157 0.500 1 581 . 49 LYS HG2 H 1.315 0.020 1 582 . 49 LYS HG3 H 1.217 0.020 1 583 . 49 LYS CD C 28.645 0.500 1 584 . 49 LYS HD2 H 1.508 0.020 1 585 . 49 LYS HD3 H 1.337 0.020 1 586 . 49 LYS CE C 42.326 0.500 1 587 . 49 LYS HZ H 2.843 0.020 1 588 . 50 TYR H H 8.782 0.020 1 589 . 50 TYR N N 117.704 0.200 1 590 . 50 TYR CA C 57.903 0.500 1 591 . 50 TYR HA H 5.179 0.020 1 592 . 50 TYR C C 174.492 0.500 1 593 . 50 TYR CB C 40.008 0.500 1 594 . 50 TYR HB2 H 2.476 0.020 1 595 . 50 TYR HB3 H 2.355 0.020 1 596 . 50 TYR CD1 C 132.895 0.500 1 597 . 50 TYR HD1 H 6.722 0.020 1 598 . 50 TYR CE1 C 118.529 0.500 1 599 . 50 TYR HE1 H 6.917 0.020 1 600 . 51 VAL H H 9.210 0.020 1 601 . 51 VAL N N 121.767 0.200 1 602 . 51 VAL CA C 59.931 0.500 1 603 . 51 VAL HA H 4.229 0.020 1 604 . 51 VAL C C 174.151 0.500 1 605 . 51 VAL CB C 36.473 0.500 1 606 . 51 VAL HB H 1.576 0.020 1 607 . 51 VAL CG1 C 21.370 0.500 1 608 . 51 VAL HG1 H 0.563 0.020 1 609 . 51 VAL CG2 C 22.332 0.500 1 610 . 51 VAL HG2 H 0.331 0.020 1 611 . 52 ALA H H 9.127 0.020 1 612 . 52 ALA N N 127.742 0.200 1 613 . 52 ALA CA C 49.761 0.500 1 614 . 52 ALA HA H 5.832 0.020 1 615 . 52 ALA C C 175.883 0.500 1 616 . 52 ALA CB C 22.667 0.500 1 617 . 52 ALA HB H 1.434 0.020 1 618 . 53 PHE H H 7.821 0.020 1 619 . 53 PHE N N 117.776 0.200 1 620 . 53 PHE CA C 56.536 0.500 1 621 . 53 PHE HA H 5.463 0.020 1 622 . 53 PHE C C 175.628 0.500 1 623 . 53 PHE CB C 40.974 0.500 1 624 . 53 PHE HB2 H 2.306 0.020 1 625 . 53 PHE HB3 H 2.234 0.020 1 626 . 53 PHE CD1 C 131.818 0.500 1 627 . 53 PHE HD1 H 6.532 0.020 1 628 . 53 PHE CD2 C 131.818 0.500 1 629 . 53 PHE HD2 H 6.532 0.020 1 630 . 53 PHE CE1 C 128.226 0.500 1 631 . 53 PHE HE1 H 6.614 0.020 1 632 . 53 PHE CE2 C 128.226 0.500 1 633 . 53 PHE HE2 H 6.614 0.020 1 634 . 53 PHE CZ C 130.022 0.500 1 635 . 53 PHE HZ H 6.690 0.020 1 636 . 54 VAL H H 9.036 0.020 1 637 . 54 VAL N N 121.185 0.200 1 638 . 54 VAL CA C 61.089 0.500 1 639 . 54 VAL HA H 4.481 0.020 1 640 . 54 VAL C C 174.279 0.500 1 641 . 54 VAL CB C 36.266 0.500 1 642 . 54 VAL HB H 2.007 0.020 1 643 . 54 VAL CG1 C 21.875 0.500 1 644 . 54 VAL HG1 H 1.080 0.020 1 645 . 54 VAL CG2 C 21.370 0.500 1 646 . 54 VAL HG2 H 0.896 0.020 1 647 . 55 LEU H H 9.003 0.020 1 648 . 55 LEU N N 130.502 0.200 1 649 . 55 LEU CA C 55.455 0.500 1 650 . 55 LEU HA H 4.184 0.020 1 651 . 55 LEU C C 175.713 0.500 1 652 . 55 LEU CB C 42.028 0.500 1 653 . 55 LEU HB2 H 1.724 0.020 1 654 . 55 LEU HB3 H 1.139 0.020 1 655 . 55 LEU CG C 25.614 0.500 1 656 . 55 LEU HD1 H 0.198 0.020 1 657 . 55 LEU CD2 C 22.332 0.500 1 658 . 55 LEU HD2 H 0.171 0.020 1 659 . 55 LEU HG H 0.690 0.020 1 660 . 56 MET H H 8.663 0.020 1 661 . 56 MET N N 128.960 0.200 1 662 . 56 MET CA C 53.688 0.500 1 663 . 56 MET HA H 4.729 0.020 1 664 . 56 MET C C 175.543 0.500 1 665 . 56 MET CB C 33.202 0.500 1 666 . 56 MET HB2 H 1.978 0.020 1 667 . 56 MET HB3 H 1.765 0.020 1 668 . 56 MET CG C 31.927 0.500 1 669 . 56 MET HG2 H 2.379 0.020 1 670 . 56 MET HG3 H 2.379 0.020 1 671 . 56 MET CE C 17.249 0.500 1 672 . 56 MET HE H 1.954 0.020 1 673 . 57 GLY H H 8.752 0.020 1 674 . 57 GLY N N 115.323 0.200 1 675 . 57 GLY CA C 47.123 0.500 1 676 . 57 GLY HA2 H 4.028 0.020 1 677 . 57 GLY HA3 H 3.548 0.020 1 678 . 57 GLY C C 174.066 0.500 1 679 . 58 GLU H H 8.742 0.020 1 680 . 58 GLU N N 124.220 0.200 1 681 . 58 GLU CA C 55.455 0.500 1 682 . 58 GLU HA H 4.373 0.020 1 683 . 58 GLU C C 175.457 0.500 1 684 . 58 GLU CB C 29.168 0.500 1 685 . 58 GLU HB2 H 2.254 0.020 1 686 . 58 GLU HB3 H 1.880 0.020 1 687 . 58 GLU CG C 33.948 0.500 1 688 . 58 GLU HG2 H 2.343 0.020 1 689 . 58 GLU HG3 H 2.343 0.020 1 690 . 59 SER H H 7.728 0.020 1 691 . 59 SER N N 114.546 0.200 1 692 . 59 SER CA C 57.345 0.500 1 693 . 59 SER HA H 4.637 0.020 1 694 . 59 SER C C 171.680 0.500 1 695 . 59 SER CB C 65.180 0.500 1 696 . 59 SER HB2 H 3.803 0.020 1 697 . 59 SER HB3 H 3.803 0.020 1 698 . 60 PHE H H 8.795 0.020 1 699 . 60 PHE N N 122.176 0.200 1 700 . 60 PHE CA C 57.359 0.500 1 701 . 60 PHE HA H 4.988 0.020 1 702 . 60 PHE C C 175.727 0.500 1 703 . 60 PHE CB C 40.306 0.500 1 704 . 60 PHE HB2 H 2.811 0.020 1 705 . 60 PHE HB3 H 2.811 0.020 1 706 . 60 PHE CD1 C 131.100 0.500 1 707 . 60 PHE HD1 H 6.938 0.020 1 708 . 60 PHE CD2 C 131.100 0.500 1 709 . 60 PHE HD2 H 6.938 0.020 1 710 . 61 LEU H H 9.020 0.020 1 711 . 61 LEU N N 126.286 0.200 1 712 . 61 LEU CA C 54.402 0.500 1 713 . 61 LEU HA H 4.627 0.020 1 714 . 61 LEU C C 175.259 0.500 1 715 . 61 LEU CB C 43.841 0.500 1 716 . 61 LEU HB2 H 1.836 0.020 1 717 . 61 LEU HB3 H 1.760 0.020 1 718 . 61 LEU CG C 27.635 0.500 1 719 . 61 LEU CD1 C 24.099 0.500 1 720 . 61 LEU HD1 H 0.927 0.020 1 721 . 61 LEU CD2 C 25.614 0.500 1 722 . 61 LEU HD2 H 0.927 0.020 1 723 . 61 LEU HG H 1.752 0.020 1 724 . 62 ARG H H 8.285 0.020 1 725 . 62 ARG N N 122.514 0.200 1 726 . 62 ARG CA C 53.673 0.500 1 727 . 62 ARG HA H 4.829 0.020 1 728 . 62 ARG C C 175.372 0.500 1 729 . 62 ARG CB C 33.507 0.500 1 730 . 62 ARG HB2 H 1.496 0.020 1 731 . 62 ARG HB3 H 1.310 0.020 1 732 . 62 ARG CG C 25.915 0.500 1 733 . 62 ARG HG2 H 1.440 0.020 1 734 . 62 ARG HG3 H 0.732 0.020 1 735 . 62 ARG CD C 43.841 0.500 1 736 . 62 ARG HD2 H 2.946 0.020 1 737 . 62 ARG HD3 H 2.914 0.020 1 738 . 62 ARG NE N 85.517 0.200 1 739 . 62 ARG HE H 7.121 0.020 1 740 . 63 SER H H 8.202 0.020 1 741 . 63 SER N N 124.295 0.200 1 742 . 63 SER CA C 57.937 0.500 1 743 . 63 SER HA H 2.901 0.020 1 744 . 63 SER CB C 61.262 0.500 1 745 . 63 SER HB2 H 2.852 0.020 1 746 . 63 SER HB3 H 2.553 0.020 1 747 . 63 SER HG H 6.016 0.020 1 748 . 64 PRO CA C 62.054 0.500 1 749 . 64 PRO HA H 4.101 0.020 1 750 . 64 PRO C C 173.668 0.500 1 751 . 64 PRO CB C 31.462 0.500 1 752 . 64 PRO HB2 H 1.938 0.020 1 753 . 64 PRO HB3 H 0.704 0.020 1 754 . 64 PRO CG C 27.635 0.500 1 755 . 64 PRO HG2 H 1.675 0.020 1 756 . 64 PRO HG3 H 1.675 0.020 1 757 . 64 PRO CD C 49.604 0.500 1 758 . 64 PRO HD2 H 3.193 0.020 1 759 . 64 PRO HD3 H 2.488 0.020 1 760 . 65 ALA H H 7.948 0.020 1 761 . 65 ALA N N 121.525 0.200 1 762 . 65 ALA CA C 51.776 0.500 1 763 . 65 ALA HA H 4.260 0.020 1 764 . 65 ALA C C 177.502 0.500 1 765 . 65 ALA CB C 19.070 0.500 1 766 . 65 ALA HB H 1.037 0.020 1 767 . 66 PHE H H 9.365 0.020 1 768 . 66 PHE N N 121.947 0.200 1 769 . 66 PHE CA C 57.339 0.500 1 770 . 66 PHE HA H 5.017 0.020 1 771 . 66 PHE C C 176.593 0.500 1 772 . 66 PHE CB C 43.211 0.500 1 773 . 66 PHE HB2 H 3.366 0.020 1 774 . 66 PHE HB3 H 2.822 0.020 1 775 . 66 PHE CD1 C 132.536 0.500 1 776 . 66 PHE HD1 H 7.272 0.020 1 777 . 66 PHE CD2 C 132.536 0.500 1 778 . 66 PHE HD2 H 7.272 0.020 1 779 . 66 PHE CE1 C 131.100 0.500 1 780 . 66 PHE HE1 H 7.010 0.020 1 781 . 66 PHE CE2 C 131.100 0.500 1 782 . 66 PHE HE2 H 7.010 0.020 1 783 . 66 PHE CZ C 128.945 0.500 1 784 . 66 PHE HZ H 7.154 0.020 1 785 . 67 THR H H 9.042 0.020 1 786 . 67 THR N N 111.646 0.200 1 787 . 67 THR CA C 63.587 0.500 1 788 . 67 THR HA H 4.561 0.020 1 789 . 67 THR C C 174.889 0.500 1 790 . 67 THR CB C 69.176 0.500 1 791 . 67 THR HB H 4.481 0.020 1 792 . 67 THR CG2 C 22.584 0.500 1 793 . 67 THR HG2 H 1.346 0.020 1 794 . 68 VAL H H 7.303 0.020 1 795 . 68 VAL N N 114.470 0.200 1 796 . 68 VAL CA C 57.980 0.500 1 797 . 68 VAL HA H 4.603 0.020 1 798 . 68 VAL CB C 33.443 0.500 1 799 . 68 VAL HB H 2.276 0.020 1 800 . 68 VAL CG1 C 22.079 0.500 1 801 . 68 VAL HG1 H 0.996 0.020 1 802 . 68 VAL CG2 C 19.301 0.500 1 803 . 68 VAL HG2 H 0.895 0.020 1 804 . 69 PRO CA C 64.298 0.500 1 805 . 69 PRO HA H 3.384 0.020 1 806 . 69 PRO C C 178.170 0.500 1 807 . 69 PRO CB C 30.459 0.500 1 808 . 69 PRO HB2 H 0.958 0.020 1 809 . 69 PRO HB3 H 0.557 0.020 1 810 . 69 PRO CG C 26.672 0.500 1 811 . 69 PRO HG2 H 1.640 0.020 1 812 . 69 PRO HG3 H 1.203 0.020 1 813 . 69 PRO CD C 49.396 0.500 1 814 . 69 PRO HD2 H 3.540 0.020 1 815 . 69 PRO HD3 H 2.185 0.020 1 816 . 70 GLU H H 8.958 0.020 1 817 . 70 GLU N N 118.017 0.200 1 818 . 70 GLU CA C 60.091 0.500 1 819 . 70 GLU HA H 3.688 0.020 1 820 . 70 GLU C C 178.780 0.500 1 821 . 70 GLU CB C 27.934 0.500 1 822 . 70 GLU HB2 H 2.015 0.020 1 823 . 70 GLU HB3 H 1.852 0.020 1 824 . 70 GLU CG C 36.014 0.500 1 825 . 70 GLU HG2 H 2.519 0.020 1 826 . 70 GLU HG3 H 2.357 0.020 1 827 . 71 SER H H 6.798 0.020 1 828 . 71 SER N N 114.040 0.200 1 829 . 71 SER CA C 61.279 0.500 1 830 . 71 SER HA H 3.870 0.020 1 831 . 71 SER C C 175.216 0.500 1 832 . 71 SER CB C 62.475 0.500 1 833 . 71 SER HB2 H 3.425 0.020 1 834 . 71 SER HB3 H 3.202 0.020 1 835 . 72 ALA H H 6.461 0.020 1 836 . 72 ALA N N 124.231 0.200 1 837 . 72 ALA CA C 54.586 0.500 1 838 . 72 ALA HA H 3.851 0.020 1 839 . 72 ALA C C 177.758 0.500 1 840 . 72 ALA CB C 17.534 0.500 1 841 . 72 ALA HB H 1.346 0.020 1 842 . 73 GLN H H 7.651 0.020 1 843 . 73 GLN N N 118.642 0.200 1 844 . 73 GLN CA C 57.716 0.500 1 845 . 73 GLN HA H 3.851 0.020 1 846 . 73 GLN C C 177.772 0.500 1 847 . 73 GLN CB C 28.742 0.500 1 848 . 73 GLN HB2 H 2.112 0.020 1 849 . 73 GLN HB3 H 2.040 0.020 1 850 . 73 GLN CG C 34.699 0.500 1 851 . 73 GLN HG2 H 2.775 0.020 1 852 . 73 GLN HG3 H 2.323 0.020 1 853 . 73 GLN NE2 N 111.372 0.200 1 854 . 73 GLN HE21 H 7.405 0.020 1 855 . 73 GLN HE22 H 6.775 0.020 1 856 . 74 ARG H H 8.181 0.020 1 857 . 74 ARG N N 119.791 0.200 1 858 . 74 ARG CA C 60.068 0.500 1 859 . 74 ARG HA H 3.985 0.020 1 860 . 74 ARG C C 178.610 0.500 1 861 . 74 ARG CB C 29.773 0.500 1 862 . 74 ARG HB2 H 1.812 0.020 1 863 . 74 ARG HB3 H 1.812 0.020 1 864 . 74 ARG CG C 27.635 0.500 1 865 . 74 ARG HG2 H 1.794 0.020 1 866 . 74 ARG HG3 H 1.558 0.020 1 867 . 74 ARG CD C 43.588 0.500 1 868 . 74 ARG HD2 H 3.144 0.020 1 869 . 74 ARG HD3 H 3.144 0.020 1 870 . 74 ARG NE N 84.892 0.200 1 871 . 74 ARG HE H 7.316 0.020 1 872 . 75 TRP H H 7.423 0.020 1 873 . 75 TRP N N 120.471 0.200 1 874 . 75 TRP CA C 61.934 0.500 1 875 . 75 TRP HA H 4.044 0.020 1 876 . 75 TRP C C 177.998 0.500 1 877 . 75 TRP CB C 29.402 0.500 1 878 . 75 TRP HB2 H 3.711 0.020 1 879 . 75 TRP HB3 H 3.273 0.020 1 880 . 75 TRP CD1 C 127.867 0.500 1 881 . 75 TRP HD1 H 7.588 0.020 1 882 . 75 TRP NE1 N 130.274 0.200 1 883 . 75 TRP HE1 H 10.490 0.020 1 884 . 75 TRP CE3 C 118.119 0.500 1 885 . 75 TRP HE3 H 7.269 0.020 1 886 . 75 TRP CZ2 C 114.579 0.500 1 887 . 75 TRP HZ2 H 7.401 0.020 1 888 . 75 TRP CZ3 C 121.043 0.500 1 889 . 75 TRP HZ3 H 6.663 0.020 1 890 . 75 TRP CH2 C 124.276 0.500 1 891 . 75 TRP HH2 H 6.760 0.020 1 892 . 76 ALA H H 7.952 0.020 1 893 . 76 ALA N N 121.015 0.200 1 894 . 76 ALA CA C 55.190 0.500 1 895 . 76 ALA HA H 3.797 0.020 1 896 . 76 ALA C C 178.752 0.500 1 897 . 76 ALA CB C 19.045 0.500 1 898 . 76 ALA HB H 1.600 0.020 1 899 . 77 ASN H H 8.640 0.020 1 900 . 77 ASN N N 116.454 0.200 1 901 . 77 ASN CA C 55.258 0.500 1 902 . 77 ASN HA H 4.345 0.020 1 903 . 77 ASN C C 178.354 0.500 1 904 . 77 ASN CB C 37.342 0.500 1 905 . 77 ASN HB2 H 3.007 0.020 1 906 . 77 ASN HB3 H 2.871 0.020 1 907 . 77 ASN ND2 N 119.251 0.200 1 908 . 77 ASN HD21 H 8.962 0.020 1 909 . 77 ASN HD22 H 7.164 0.020 1 910 . 78 GLN H H 7.916 0.020 1 911 . 78 GLN N N 120.635 0.200 1 912 . 78 GLN CA C 58.856 0.500 1 913 . 78 GLN HA H 3.981 0.020 1 914 . 78 GLN C C 178.468 0.500 1 915 . 78 GLN CB C 28.166 0.500 1 916 . 78 GLN HB2 H 2.046 0.020 1 917 . 78 GLN HB3 H 1.963 0.020 1 918 . 78 GLN CG C 33.971 0.500 1 919 . 78 GLN HG2 H 2.398 0.020 1 920 . 78 GLN HG3 H 2.231 0.020 1 921 . 78 GLN NE2 N 110.899 0.200 1 922 . 78 GLN HE21 H 7.276 0.020 1 923 . 78 GLN HE22 H 6.742 0.020 1 924 . 79 ILE H H 7.707 0.020 1 925 . 79 ILE N N 121.109 0.200 1 926 . 79 ILE CA C 62.272 0.500 1 927 . 79 ILE HA H 3.557 0.020 1 928 . 79 ILE C C 178.681 0.500 1 929 . 79 ILE CB C 36.357 0.500 1 930 . 79 ILE HB H 1.372 0.020 1 931 . 79 ILE CG2 C 18.340 0.500 1 932 . 79 ILE HG2 H 0.535 0.020 1 933 . 79 ILE CG1 C 27.382 0.500 1 934 . 79 ILE HG12 H 0.535 0.020 1 935 . 79 ILE HG13 H 0.206 0.020 1 936 . 79 ILE CD1 C 11.018 0.500 1 937 . 79 ILE HD1 H 0.144 0.020 1 938 . 80 ARG H H 7.894 0.020 1 939 . 80 ARG N N 118.836 0.200 1 940 . 80 ARG CA C 59.452 0.500 1 941 . 80 ARG HA H 3.944 0.020 1 942 . 80 ARG C C 178.397 0.500 1 943 . 80 ARG CB C 30.191 0.500 1 944 . 80 ARG HB2 H 1.783 0.020 1 945 . 80 ARG HB3 H 1.783 0.020 1 946 . 80 ARG CG C 29.150 0.500 1 947 . 80 ARG HG2 H 1.829 0.020 1 948 . 80 ARG HG3 H 1.494 0.020 1 949 . 80 ARG CD C 43.336 0.500 1 950 . 80 ARG HD2 H 3.191 0.020 1 951 . 80 ARG HD3 H 3.191 0.020 1 952 . 80 ARG NE N 84.267 0.200 1 953 . 80 ARG HE H 7.748 0.020 1 954 . 80 ARG NH1 N 72.250 0.200 1 955 . 80 ARG HH11 H 7.321 0.020 1 956 . 80 ARG NH2 N 72.250 0.200 1 957 . 80 ARG HH21 H 7.356 0.020 1 958 . 81 GLN H H 7.711 0.020 1 959 . 81 GLN N N 117.351 0.200 1 960 . 81 GLN CA C 57.477 0.500 1 961 . 81 GLN HA H 4.100 0.020 1 962 . 81 GLN C C 177.460 0.500 1 963 . 81 GLN CB C 28.717 0.500 1 964 . 81 GLN HB2 H 2.106 0.020 1 965 . 81 GLN HB3 H 2.106 0.020 1 966 . 81 GLN CG C 33.994 0.500 1 967 . 81 GLN HG2 H 2.417 0.020 1 968 . 81 GLN HG3 H 2.356 0.020 1 969 . 81 GLN NE2 N 110.810 0.200 1 970 . 81 GLN HE21 H 7.823 0.020 1 971 . 81 GLN HE22 H 7.108 0.020 1 972 . 82 GLU H H 7.928 0.020 1 973 . 82 GLU N N 118.066 0.200 1 974 . 82 GLU CA C 56.936 0.500 1 975 . 82 GLU HA H 4.197 0.020 1 976 . 82 GLU C C 177.247 0.500 1 977 . 82 GLU CB C 28.575 0.500 1 978 . 82 GLU HB2 H 2.074 0.020 1 979 . 82 GLU HB3 H 2.0740 0.020 1 980 . 82 GLU CG C 32.692 0.500 1 981 . 82 GLU HG2 H 2.500 0.020 1 982 . 82 GLU HG3 H 2.379 0.020 1 983 . 83 GLY H H 7.989 0.020 1 984 . 83 GLY N N 107.356 0.200 1 985 . 83 GLY CA C 45.356 0.500 1 986 . 83 GLY HA2 H 3.868 0.020 1 987 . 83 GLY HA3 H 3.923 0.020 1 988 . 83 GLY C C 173.796 0.500 1 989 . 84 GLU H H 7.900 0.020 1 990 . 84 GLU N N 118.787 0.200 1 991 . 84 GLU CA C 56.033 0.500 1 992 . 84 GLU HA H 4.316 0.020 1 993 . 84 GLU C C 175.812 0.500 1 994 . 84 GLU CB C 29.230 0.500 1 995 . 84 GLU HB2 H 2.062 0.020 1 996 . 84 GLU HB3 H 1.944 0.020 1 997 . 84 GLU CG C 33.411 0.500 1 998 . 84 GLU HG2 H 2.363 0.020 1 999 . 84 GLU HG3 H 2.363 0.020 1 1000 . 85 VAL H H 8.111 0.020 1 1001 . 85 VAL N N 120.435 0.200 1 1002 . 85 VAL CA C 62.502 0.500 1 1003 . 85 VAL HA H 4.189 0.020 1 1004 . 85 VAL C C 176.226 0.500 1 1005 . 85 VAL CB C 33.010 0.500 1 1006 . 85 VAL HB H 2.054 0.020 1 1007 . 85 VAL CG1 C 21.069 0.500 1 1008 . 85 VAL HG1 H 0.890 0.020 1 1009 . 85 VAL CG2 C 21.069 0.500 1 1010 . 85 VAL HG2 H 0.890 0.020 1 1011 . 86 THR H H 8.222 0.020 1 1012 . 86 THR N N 118.580 0.200 1 1013 . 86 THR CA C 61.767 0.500 1 1014 . 86 THR HA H 4.348 0.020 1 1015 . 86 THR C C 173.824 0.500 1 1016 . 86 THR CB C 69.847 0.500 1 1017 . 86 THR HB H 4.185 0.020 1 1018 . 86 THR CG2 C 21.574 0.500 1 1019 . 86 THR HG2 H 1.149 0.020 1 1020 . 87 GLU H H 8.102 0.020 1 1021 . 87 GLU N N 126.800 0.200 1 1022 . 87 GLU CA C 56.735 0.500 1 1023 . 87 GLU HA H 4.247 0.020 1 1024 . 87 GLU CB C 29.655 0.500 1 1025 . 87 GLU HB2 H 2.095 0.020 1 1026 . 87 GLU HB3 H 1.912 0.020 1 1027 . 87 GLU CG C 34.499 0.500 1 1028 . 87 GLU HG2 H 2.360 0.020 1 1029 . 87 GLU HG3 H 2.360 0.020 1 stop_ save_