data_6207 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR Solution structure of the NESGC taget protein EC0510 ; _BMRB_accession_number 6207 _BMRB_flat_file_name bmr6207.str _Entry_type original _Submission_date 2004-05-16 _Accession_date 2004-05-20 _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 Shen Yang . . 2 Atreya Hannudatta S . 3 Szyperski Thomas A . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 553 "13C chemical shifts" 421 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-29 original author . stop_ _Original_release_date 2008-08-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR data collection and analysis protocol for high-throughput protein structure determination' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16027363 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Shen Yang . . 3 Atreya Hanudatta S. . 4 Parish David . . 5 Shao Ying . . 6 Sukumaran Dinesh K. . 7 Xiao Rong . . 8 Yee Adelinda . . 9 Lemak Alexander . . 10 Bhattacharya Aneerban . . 11 Acton Thomas A. . 12 Arrowsmith Cheryl H. . 13 Montelione Gaetano T. . 14 Szyperski Thomas . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 102 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10487 _Page_last 10492 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EC0510 _Abbreviation_common EC0510 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NESGC target EC0510' $EC0510 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EC0510 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ca.CD2 _Name_variant Ca.CD2 _Abbreviation_common Ca.CD2 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; MQPNDITFFQRFQDDILAGR KTITIRDESESHFKTGDVLR VGRFEDDGYFCTIEVTATST VTLDTLTEKHAEQENMTLTE LKKVIADIYPGQTQFYVIEF KCL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 PRO 4 ASN 5 ASP 6 ILE 7 THR 8 PHE 9 PHE 10 GLN 11 ARG 12 PHE 13 GLN 14 ASP 15 ASP 16 ILE 17 LEU 18 ALA 19 GLY 20 ARG 21 LYS 22 THR 23 ILE 24 THR 25 ILE 26 ARG 27 ASP 28 GLU 29 SER 30 GLU 31 SER 32 HIS 33 PHE 34 LYS 35 THR 36 GLY 37 ASP 38 VAL 39 LEU 40 ARG 41 VAL 42 GLY 43 ARG 44 PHE 45 GLU 46 ASP 47 ASP 48 GLY 49 TYR 50 PHE 51 CYS 52 THR 53 ILE 54 GLU 55 VAL 56 THR 57 ALA 58 THR 59 SER 60 THR 61 VAL 62 THR 63 LEU 64 ASP 65 THR 66 LEU 67 THR 68 GLU 69 LYS 70 HIS 71 ALA 72 GLU 73 GLN 74 GLU 75 ASN 76 MET 77 THR 78 LEU 79 THR 80 GLU 81 LEU 82 LYS 83 LYS 84 VAL 85 ILE 86 ALA 87 ASP 88 ILE 89 TYR 90 PRO 91 GLY 92 GLN 93 THR 94 GLN 95 PHE 96 TYR 97 VAL 98 ILE 99 GLU 100 PHE 101 LYS 102 CYS 103 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1TE7 "Solution Nmr Structure Of Protein Yqfb From Escherichia Coli. Northeast Structural Genomics Consortium Target Et99" 100.00 103 100.00 100.00 3.83e-68 DBJ BAB37195 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 103 100.00 100.00 3.83e-68 DBJ BAE76965 "conserved hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 100.00 103 100.00 100.00 3.83e-68 DBJ BAG78687 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 103 97.09 99.03 3.90e-66 DBJ BAI27174 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 100.00 103 99.03 99.03 5.66e-67 DBJ BAI32213 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 100.00 103 99.03 99.03 3.43e-67 EMBL CAP77337 "UPF0267 protein yqfB [Escherichia coli LF82]" 100.00 103 99.03 99.03 6.25e-67 EMBL CAQ33212 "conserved protein [Escherichia coli BL21(DE3)]" 100.00 103 99.03 99.03 5.66e-67 EMBL CAQ90330 "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" 100.00 103 98.06 99.03 9.15e-67 EMBL CAQ99834 "conserved hypothetical protein [Escherichia coli IAI1]" 100.00 103 99.03 99.03 5.66e-67 EMBL CAR04416 "conserved hypothetical protein [Escherichia coli S88]" 100.00 103 99.03 99.03 6.25e-67 GB AAA83081 "ORF_f103 [Escherichia coli]" 100.00 103 100.00 100.00 3.83e-68 GB AAC75938 "UPF0267 family protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 103 100.00 100.00 3.83e-68 GB AAG58028 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 103 100.00 100.00 3.83e-68 GB AAN81929 "Hypothetical protein yqfB [Escherichia coli CFT073]" 100.00 103 99.03 99.03 6.25e-67 GB AAZ89642 "conserved hypothetical protein [Shigella sonnei Ss046]" 100.00 103 99.03 99.03 5.66e-67 REF NP_289469 "hypothetical protein Z4238 [Escherichia coli O157:H7 str. EDL933]" 100.00 103 100.00 100.00 3.83e-68 REF NP_311799 "hypothetical protein ECs3772 [Escherichia coli O157:H7 str. Sakai]" 100.00 103 100.00 100.00 3.83e-68 REF NP_417376 "UPF0267 family protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 103 100.00 100.00 3.83e-68 REF NP_755356 "hypothetical protein c3481 [Escherichia coli CFT073]" 100.00 103 99.03 99.03 6.25e-67 REF WP_001182937 "hypothetical protein [Escherichia albertii]" 100.00 103 99.03 99.03 1.33e-66 SP A1AF90 "RecName: Full=UPF0267 protein YqfB [Escherichia coli APEC O1]" 100.00 103 99.03 99.03 6.25e-67 SP A7ZR09 "RecName: Full=UPF0267 protein YqfB [Escherichia coli E24377A]" 100.00 103 99.03 99.03 5.66e-67 SP A8A441 "RecName: Full=UPF0267 protein YqfB [Escherichia coli HS]" 100.00 103 99.03 99.03 5.66e-67 SP B1ITA2 "RecName: Full=UPF0267 protein YqfB [Escherichia coli ATCC 8739]" 100.00 103 100.00 100.00 3.83e-68 SP B1LDA1 "RecName: Full=UPF0267 protein YqfB [Escherichia coli SMS-3-5]" 100.00 103 97.09 97.09 2.16e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EC0510 'E. coli' 562 Bacteria . 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 $EC0510 . . . . . . 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 $EC0510 . mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . . temperature . . . 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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 external direct . . . $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0 external indirect . . . $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 external indirect . . . $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'NESGC target EC0510' _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 . 3 PRO CD C 50.9 . 1 2 . 3 PRO CA C 62.7 . 1 3 . 3 PRO HA H 4.43 . 1 4 . 3 PRO CB C 32.5 . 1 5 . 3 PRO HB2 H 1.88 . 1 6 . 3 PRO HB3 H 2.27 . 1 7 . 3 PRO CG C 27.4 . 1 8 . 3 PRO HG2 H 1.97 . 2 9 . 3 PRO HD2 H 3.73 . 1 10 . 3 PRO HD3 H 3.59 . 1 11 . 3 PRO C C 176.9 . 1 12 . 4 ASN N N 117.3 . 1 13 . 4 ASN H H 8.67 . 1 14 . 4 ASN CA C 53.6 . 1 15 . 4 ASN HA H 4.60 . 1 16 . 4 ASN CB C 38.6 . 1 17 . 4 ASN HB2 H 2.64 . 1 18 . 4 ASN HB3 H 2.42 . 1 19 . 4 ASN ND2 N 114.7 . 1 20 . 4 ASN HD21 H 7.59 . 1 21 . 4 ASN HD22 H 5.87 . 1 22 . 4 ASN C C 175.4 . 1 23 . 5 ASP N N 121.1 . 1 24 . 5 ASP H H 9.43 . 1 25 . 5 ASP CA C 56.4 . 1 26 . 5 ASP HA H 4.74 . 1 27 . 5 ASP CB C 45.4 . 1 28 . 5 ASP HB2 H 2.53 . 2 29 . 5 ASP HB3 H 2.83 . 2 30 . 5 ASP C C 174.7 . 1 31 . 6 ILE N N 116.3 . 1 32 . 6 ILE H H 7.94 . 1 33 . 6 ILE CA C 60.1 . 1 34 . 6 ILE HA H 4.52 . 1 35 . 6 ILE CB C 41.8 . 1 36 . 6 ILE HB H 1.44 . 1 37 . 6 ILE HG2 H 0.47 . 1 38 . 6 ILE CG2 C 17.3 . 1 39 . 6 ILE CG1 C 28.5 . 1 40 . 6 ILE HG12 H 0.70 . 2 41 . 6 ILE HG13 H 1.68 . 2 42 . 6 ILE HD1 H 0.20 . 1 43 . 6 ILE CD1 C 12.7 . 1 44 . 6 ILE C C 172.1 . 1 45 . 7 THR N N 114.7 . 1 46 . 7 THR H H 8.84 . 1 47 . 7 THR CA C 59.0 . 1 48 . 7 THR HA H 5.78 . 1 49 . 7 THR CB C 73.3 . 1 50 . 7 THR HB H 3.94 . 1 51 . 7 THR HG2 H 1.05 . 1 52 . 7 THR CG2 C 21.8 . 1 53 . 7 THR C C 174.5 . 1 54 . 8 PHE N N 115.9 . 1 55 . 8 PHE H H 8.59 . 1 56 . 8 PHE CA C 55.9 . 1 57 . 8 PHE HA H 5.15 . 1 58 . 8 PHE CB C 44.5 . 1 59 . 8 PHE HB2 H 3.39 . 2 60 . 8 PHE HB3 H 2.60 . 2 61 . 8 PHE HD1 H 7.21 . 1 62 . 8 PHE HD2 H 7.21 . 1 63 . 8 PHE HE1 H 6.78 . 1 64 . 8 PHE HE2 H 6.78 . 1 65 . 8 PHE CD1 C 132.7 . 1 66 . 8 PHE CE1 C 129.8 . 1 67 . 8 PHE CZ C 129.0 . 1 68 . 8 PHE HZ H 6.34 . 1 69 . 8 PHE C C 176.6 . 1 70 . 9 PHE N N 123.6 . 1 71 . 9 PHE H H 9.01 . 1 72 . 9 PHE CA C 60.3 . 1 73 . 9 PHE HA H 5.04 . 1 74 . 9 PHE CB C 39.0 . 1 75 . 9 PHE HB2 H 2.88 . 2 76 . 9 PHE HB3 H 3.77 . 2 77 . 9 PHE HD1 H 7.55 . 1 78 . 9 PHE HD2 H 7.55 . 1 79 . 9 PHE HE1 H 6.87 . 1 80 . 9 PHE HE2 H 6.87 . 1 81 . 9 PHE CD1 C 131.6 . 1 82 . 9 PHE CE1 C 131.6 . 1 83 . 9 PHE CZ C 129.8 . 1 84 . 9 PHE HZ H 6.84 . 1 85 . 9 PHE C C 175.0 . 1 86 . 10 GLN N N 125.9 . 1 87 . 10 GLN H H 11.21 . 1 88 . 10 GLN CA C 59.4 . 1 89 . 10 GLN HA H 3.89 . 1 90 . 10 GLN CB C 27.9 . 1 91 . 10 GLN HB2 H 2.19 . 2 92 . 10 GLN CG C 32.4 . 1 93 . 10 GLN HG2 H 2.29 . 2 94 . 10 GLN HG3 H 2.48 . 2 95 . 10 GLN NE2 N 109.1 . 1 96 . 10 GLN HE21 H 7.18 . 2 97 . 10 GLN HE22 H 6.67 . 2 98 . 10 GLN C C 177.6 . 1 99 . 11 ARG N N 119.4 . 1 100 . 11 ARG H H 8.85 . 1 101 . 11 ARG CA C 57.5 . 1 102 . 11 ARG HA H 4.24 . 1 103 . 11 ARG CB C 28.5 . 1 104 . 11 ARG HB2 H 1.76 . 1 105 . 11 ARG HB3 H 1.53 . 1 106 . 11 ARG CG C 25.5 . 1 107 . 11 ARG HG2 H 1.03 . 1 108 . 11 ARG HG3 H 0.17 . 1 109 . 11 ARG CD C 43.7 . 1 110 . 11 ARG HD2 H 2.80 . 1 111 . 11 ARG HD3 H 2.80 . 1 112 . 11 ARG C C 176.3 . 1 113 . 12 PHE N N 118.2 . 1 114 . 12 PHE H H 8.34 . 1 115 . 12 PHE CA C 58.0 . 1 116 . 12 PHE HA H 5.08 . 1 117 . 12 PHE CB C 40.1 . 1 118 . 12 PHE HB2 H 3.05 . 2 119 . 12 PHE HB3 H 2.99 . 2 120 . 12 PHE HD1 H 7.84 . 1 121 . 12 PHE HD2 H 7.84 . 1 122 . 12 PHE HE1 H 7.66 . 1 123 . 12 PHE HE2 H 7.66 . 1 124 . 12 PHE CD1 C 131.8 . 1 125 . 12 PHE CE1 C 131.9 . 1 126 . 12 PHE C C 175.5 . 1 127 . 13 GLN N N 120.6 . 1 128 . 13 GLN H H 7.89 . 1 129 . 13 GLN CA C 60.5 . 1 130 . 13 GLN HA H 3.40 . 1 131 . 13 GLN CB C 28.8 . 1 132 . 13 GLN HB2 H 1.67 . 1 133 . 13 GLN HB3 H 1.53 . 1 134 . 13 GLN CG C 32.8 . 1 135 . 13 GLN HG2 H 1.16 . 1 136 . 13 GLN HG3 H 1.44 . 1 137 . 13 GLN NE2 N 109.1 . 1 138 . 13 GLN HE21 H 6.78 . 2 139 . 13 GLN HE22 H 6.66 . 2 140 . 13 GLN C C 176.8 . 1 141 . 14 ASP N N 118.1 . 1 142 . 14 ASP H H 8.44 . 1 143 . 14 ASP CA C 57.9 . 1 144 . 14 ASP HA H 4.35 . 1 145 . 14 ASP CB C 39.9 . 1 146 . 14 ASP HB2 H 2.65 . 1 147 . 14 ASP HB3 H 2.58 . 1 148 . 14 ASP C C 179.5 . 1 149 . 15 ASP N N 119.8 . 1 150 . 15 ASP H H 8.62 . 1 151 . 15 ASP CA C 57.9 . 1 152 . 15 ASP HA H 4.37 . 1 153 . 15 ASP CB C 41.4 . 1 154 . 15 ASP HB2 H 2.86 . 2 155 . 15 ASP HB3 H 2.60 . 2 156 . 15 ASP C C 179.8 . 1 157 . 16 ILE N N 122.5 . 1 158 . 16 ILE H H 8.44 . 1 159 . 16 ILE CA C 65.7 . 1 160 . 16 ILE HA H 4.05 . 1 161 . 16 ILE CB C 38.8 . 1 162 . 16 ILE HB H 1.96 . 1 163 . 16 ILE HG2 H 0.82 . 1 164 . 16 ILE CG2 C 17.4 . 1 165 . 16 ILE CG1 C 30.2 . 1 166 . 16 ILE HG12 H 1.80 . 1 167 . 16 ILE HG13 H 0.62 . 1 168 . 16 ILE HD1 H -0.15 . 1 169 . 16 ILE CD1 C 13.0 . 1 170 . 16 ILE C C 179.5 . 1 171 . 17 LEU N N 121.0 . 1 172 . 17 LEU H H 8.27 . 1 173 . 17 LEU CA C 58.2 . 1 174 . 17 LEU HA H 4.39 . 1 175 . 17 LEU CB C 42.3 . 1 176 . 17 LEU HB2 H 2.00 . 2 177 . 17 LEU CG C 27.1 . 1 178 . 17 LEU HG H 1.47 . 1 179 . 17 LEU HD1 H 1.03 . 1 180 . 17 LEU HD2 H 1.00 . 1 181 . 17 LEU CD1 C 25.2 . 1 182 . 17 LEU CD2 C 23.8 . 1 183 . 17 LEU C C 175.0 . 1 184 . 18 ALA N N 116.9 . 1 185 . 18 ALA H H 8.13 . 1 186 . 18 ALA CA C 52.5 . 1 187 . 18 ALA HA H 4.43 . 1 188 . 18 ALA HB H 1.52 . 1 189 . 18 ALA CB C 20.1 . 1 190 . 18 ALA C C 178.3 . 1 191 . 19 GLY N N 105.3 . 1 192 . 19 GLY H H 7.72 . 1 193 . 19 GLY CA C 45.7 . 1 194 . 19 GLY HA2 H 4.03 . 2 195 . 19 GLY HA3 H 4.18 . 2 196 . 19 GLY C C 174.4 . 1 197 . 20 ARG N N 120.3 . 1 198 . 20 ARG H H 8.19 . 1 199 . 20 ARG CA C 56.5 . 1 200 . 20 ARG HA H 4.30 . 1 201 . 20 ARG CB C 30.9 . 1 202 . 20 ARG HB2 H 1.74 . 2 203 . 20 ARG HB3 H 1.87 . 2 204 . 20 ARG CG C 27.4 . 1 205 . 20 ARG HG2 H 1.59 . 2 206 . 20 ARG CD C 43.6 . 1 207 . 20 ARG HD2 H 3.16 . 2 208 . 20 ARG C C 176.4 . 1 209 . 21 LYS N N 121.0 . 1 210 . 21 LYS H H 8.60 . 1 211 . 21 LYS CA C 57.4 . 1 212 . 21 LYS HA H 4.20 . 1 213 . 21 LYS CB C 30.1 . 1 214 . 21 LYS HB2 H 1.94 . 2 215 . 21 LYS HB3 H 2.02 . 2 216 . 22 THR N N 116.4 . 1 217 . 22 THR H H 9.12 . 1 218 . 22 THR CA C 60.1 . 1 219 . 22 THR HA H 3.28 . 1 220 . 22 THR CB C 70.2 . 1 221 . 22 THR HB H 4.59 . 1 222 . 22 THR HG2 H 0.85 . 1 223 . 22 THR CG2 C 21.8 . 1 224 . 22 THR C C 171.9 . 1 225 . 23 ILE N N 115.1 . 1 226 . 23 ILE H H 6.99 . 1 227 . 23 ILE CA C 59.4 . 1 228 . 23 ILE HA H 5.32 . 1 229 . 23 ILE CB C 42.6 . 1 230 . 23 ILE HB H 1.51 . 1 231 . 23 ILE HG2 H 0.74 . 1 232 . 23 ILE CG2 C 17.8 . 1 233 . 23 ILE CG1 C 27.4 . 1 234 . 23 ILE HG12 H 1.38 . 2 235 . 23 ILE HG13 H 0.86 . 2 236 . 23 ILE HD1 H 0.75 . 1 237 . 23 ILE CD1 C 14.2 . 1 238 . 23 ILE C C 175.5 . 1 239 . 24 THR N N 118.1 . 1 240 . 24 THR H H 8.80 . 1 241 . 24 THR CA C 60.6 . 1 242 . 24 THR HA H 4.75 . 1 243 . 24 THR CB C 70.8 . 1 244 . 24 THR HB H 4.38 . 1 245 . 24 THR HG2 H 1.16 . 1 246 . 24 THR CG2 C 21.9 . 1 247 . 24 THR C C 169.8 . 1 248 . 25 ILE N N 129.0 . 1 249 . 25 ILE H H 7.93 . 1 250 . 25 ILE CA C 60.6 . 1 251 . 25 ILE HA H 4.85 . 1 252 . 25 ILE CB C 39.2 . 1 253 . 25 ILE HB H 1.62 . 1 254 . 25 ILE HG2 H 0.58 . 1 255 . 25 ILE CG2 C 18.0 . 1 256 . 25 ILE CG1 C 28.0 . 1 257 . 25 ILE HG12 H 0.93 . 2 258 . 25 ILE HG13 H 1.45 . 2 259 . 25 ILE HD1 H 0.59 . 1 260 . 25 ILE CD1 C 14.5 . 1 261 . 25 ILE C C 175.1 . 1 262 . 26 ARG N N 125.1 . 1 263 . 26 ARG H H 9.42 . 1 264 . 26 ARG CA C 52.0 . 1 265 . 26 ARG HA H 5.21 . 1 266 . 26 ARG CB C 34.1 . 1 267 . 26 ARG HB2 H 1.73 . 2 268 . 26 ARG HB3 H 2.27 . 2 269 . 26 ARG CG C 29.3 . 1 270 . 26 ARG HG2 H 1.89 . 2 271 . 26 ARG HG3 H 2.05 . 2 272 . 26 ARG CD C 42.6 . 1 273 . 26 ARG HD2 H 3.09 . 2 274 . 26 ARG C C 174.8 . 1 275 . 27 ASP N N 118.7 . 1 276 . 27 ASP H H 7.68 . 1 277 . 27 ASP CA C 52.2 . 1 278 . 27 ASP HA H 4.76 . 1 279 . 27 ASP CB C 42.2 . 1 280 . 27 ASP HB2 H 3.43 . 2 281 . 27 ASP HB3 H 3.40 . 2 282 . 27 ASP C C 176.6 . 1 283 . 28 GLU N N 115.9 . 1 284 . 28 GLU H H 8.30 . 1 285 . 28 GLU CA C 59.3 . 1 286 . 28 GLU HA H 3.54 . 1 287 . 28 GLU CB C 29.7 . 1 288 . 28 GLU HB2 H 2.11 . 1 289 . 28 GLU HB3 H 1.99 . 1 290 . 28 GLU CG C 35.5 . 1 291 . 28 GLU HG2 H 2.19 . 2 292 . 28 GLU HG3 H 2.13 . 2 293 . 28 GLU C C 178.5 . 1 294 . 29 SER N N 116.0 . 1 295 . 29 SER H H 7.98 . 1 296 . 29 SER CA C 61.5 . 1 297 . 29 SER HA H 4.23 . 1 298 . 29 SER CB C 63.1 . 1 299 . 29 SER HB2 H 4.03 . 2 300 . 29 SER C C 175.1 . 1 301 . 30 GLU N N 120.9 . 1 302 . 30 GLU H H 7.47 . 1 303 . 30 GLU CA C 55.3 . 1 304 . 30 GLU HA H 4.56 . 1 305 . 30 GLU CB C 30.6 . 1 306 . 30 GLU HB2 H 1.79 . 2 307 . 30 GLU HB3 H 2.44 . 2 308 . 30 GLU CG C 34.2 . 1 309 . 30 GLU HG2 H 2.40 . 2 310 . 30 GLU C C 174.0 . 1 311 . 31 SER N N 109.5 . 1 312 . 31 SER H H 6.95 . 1 313 . 31 SER CA C 58.7 . 1 314 . 31 SER HA H 3.61 . 1 315 . 31 SER CB C 63.2 . 1 316 . 31 SER HB2 H 2.63 . 2 317 . 31 SER HB3 H 3.07 . 2 318 . 31 SER C C 174.5 . 1 319 . 32 HIS N N 117.7 . 1 320 . 32 HIS H H 7.58 . 1 321 . 32 HIS CA C 55.6 . 1 322 . 32 HIS HA H 4.38 . 1 323 . 32 HIS CB C 29.3 . 1 324 . 32 HIS HB2 H 2.93 . 2 325 . 32 HIS HB3 H 2.83 . 2 326 . 32 HIS C C 175.6 . 1 327 . 33 PHE N N 120.7 . 1 328 . 33 PHE H H 6.72 . 1 329 . 33 PHE CA C 57.8 . 1 330 . 33 PHE HA H 4.76 . 1 331 . 33 PHE CB C 39.5 . 1 332 . 33 PHE HB2 H 3.04 . 2 333 . 33 PHE HB3 H 2.66 . 2 334 . 33 PHE HD1 H 7.21 . 1 335 . 33 PHE HD2 H 7.21 . 1 336 . 33 PHE HE1 H 7.43 . 1 337 . 33 PHE HE2 H 7.43 . 1 338 . 33 PHE CD1 C 131.7 . 1 339 . 33 PHE CE1 C 130.1 . 1 340 . 33 PHE C C 174.5 . 1 341 . 34 LYS N N 121.0 . 1 342 . 34 LYS H H 9.16 . 1 343 . 34 LYS CA C 54.3 . 1 344 . 34 LYS HA H 4.81 . 1 345 . 34 LYS CB C 36.8 . 1 346 . 34 LYS HB2 H 1.85 . 2 347 . 34 LYS HB3 H 1.78 . 2 348 . 34 LYS CG C 23.8 . 1 349 . 34 LYS HG2 H 1.38 . 2 350 . 34 LYS HG3 H 1.57 . 2 351 . 34 LYS CD C 29.3 . 1 352 . 34 LYS HD2 H 1.69 . 2 353 . 34 LYS HD3 H 1.71 . 2 354 . 34 LYS HE2 H 3.05 . 1 355 . 34 LYS HE3 H 3.05 . 1 356 . 34 LYS C C 175.2 . 1 357 . 35 THR N N 116.7 . 1 358 . 35 THR H H 8.50 . 1 359 . 35 THR CA C 65.9 . 1 360 . 35 THR HA H 3.42 . 1 361 . 35 THR CB C 69.0 . 1 362 . 35 THR HB H 3.93 . 1 363 . 35 THR HG2 H 1.15 . 1 364 . 35 THR CG2 C 22.4 . 1 365 . 35 THR C C 175.4 . 1 366 . 36 GLY N N 116.9 . 1 367 . 36 GLY H H 9.06 . 1 368 . 36 GLY CA C 44.6 . 1 369 . 36 GLY HA2 H 4.50 . 2 370 . 36 GLY HA3 H 3.69 . 2 371 . 36 GLY C C 174.6 . 1 372 . 37 ASP N N 122.6 . 1 373 . 37 ASP H H 8.39 . 1 374 . 37 ASP CA C 56.0 . 1 375 . 37 ASP HA H 4.53 . 1 376 . 37 ASP CB C 41.3 . 1 377 . 37 ASP HB2 H 2.49 . 1 378 . 37 ASP HB3 H 2.84 . 1 379 . 37 ASP C C 175.0 . 1 380 . 38 VAL N N 122.9 . 1 381 . 38 VAL H H 8.25 . 1 382 . 38 VAL CA C 62.0 . 1 383 . 38 VAL HA H 4.85 . 1 384 . 38 VAL CB C 32.8 . 1 385 . 38 VAL HB H 1.87 . 1 386 . 38 VAL HG1 H 0.75 . 2 387 . 38 VAL HG2 H 0.94 . 2 388 . 38 VAL CG1 C 21.9 . 2 389 . 38 VAL CG2 C 21.3 . 2 390 . 38 VAL C C 176.1 . 1 391 . 39 LEU N N 127.1 . 1 392 . 39 LEU H H 9.19 . 1 393 . 39 LEU CA C 52.9 . 1 394 . 39 LEU HA H 4.84 . 1 395 . 39 LEU CB C 44.4 . 1 396 . 39 LEU HB2 H 1.35 . 2 397 . 39 LEU CG C 26.9 . 1 398 . 39 LEU HG H 1.21 . 1 399 . 39 LEU HD1 H 0.47 . 2 400 . 39 LEU HD2 H -0.09 . 2 401 . 39 LEU CD1 C 24.0 . 2 402 . 39 LEU CD2 C 24.8 . 2 403 . 39 LEU C C 175.6 . 1 404 . 40 ARG N N 124.1 . 1 405 . 40 ARG H H 10.13 . 1 406 . 40 ARG CA C 57.7 . 1 407 . 40 ARG HA H 4.58 . 1 408 . 40 ARG CB C 31.5 . 1 409 . 40 ARG HB2 H 1.94 . 2 410 . 40 ARG HB3 H 1.70 . 2 411 . 40 ARG CG C 27.4 . 1 412 . 40 ARG HG2 H 1.97 . 2 413 . 40 ARG HG3 H 2.08 . 2 414 . 40 ARG CD C 43.0 . 1 415 . 40 ARG HD2 H 3.22 . 2 416 . 40 ARG C C 176.2 . 1 417 . 41 VAL N N 125.7 . 1 418 . 41 VAL H H 9.13 . 1 419 . 41 VAL CA C 61.0 . 1 420 . 41 VAL HA H 4.60 . 1 421 . 41 VAL CB C 32.3 . 1 422 . 41 VAL HB H 1.60 . 1 423 . 41 VAL HG1 H 0.41 . 2 424 . 41 VAL CG1 C 22.8 . 2 425 . 42 GLY N N 119.4 . 1 426 . 42 GLY H H 8.60 . 1 427 . 42 GLY HA2 H 5.45 . 2 428 . 43 ARG N N 119.4 . 1 429 . 43 ARG H H 8.53 . 1 430 . 43 ARG CA C 55.8 . 1 431 . 43 ARG HA H 5.23 . 1 432 . 43 ARG CB C 32.6 . 1 433 . 43 ARG HB2 H 2.64 . 2 434 . 43 ARG HB3 H 1.93 . 2 435 . 43 ARG CG C 27.3 . 1 436 . 43 ARG HG2 H 1.74 . 2 437 . 43 ARG CD C 43.7 . 1 438 . 43 ARG HD2 H 3.16 . 2 439 . 43 ARG C C 177.7 . 1 440 . 44 PHE N N 124.9 . 1 441 . 44 PHE H H 9.04 . 1 442 . 44 PHE CA C 60.6 . 1 443 . 44 PHE HA H 4.04 . 1 444 . 44 PHE CB C 39.8 . 1 445 . 44 PHE HB2 H 2.78 . 1 446 . 44 PHE HB3 H 2.68 . 1 447 . 44 PHE HD1 H 7.06 . 1 448 . 44 PHE HD2 H 7.06 . 1 449 . 44 PHE HE1 H 7.38 . 1 450 . 44 PHE HE2 H 7.38 . 1 451 . 44 PHE CD1 C 131.9 . 1 452 . 44 PHE CE1 C 131.7 . 1 453 . 44 PHE CZ C 130.6 . 1 454 . 44 PHE HZ H 7.33 . 1 455 . 44 PHE C C 178.1 . 1 456 . 45 GLU N N 117.3 . 1 457 . 45 GLU H H 10.78 . 1 458 . 45 GLU CA C 62.4 . 1 459 . 45 GLU HA H 3.69 . 1 460 . 45 GLU CB C 29.3 . 1 461 . 45 GLU HB2 H 2.05 . 1 462 . 45 GLU HB3 H 1.95 . 1 463 . 45 GLU CG C 39.6 . 1 464 . 45 GLU HG2 H 2.58 . 2 465 . 45 GLU HG3 H 2.92 . 2 466 . 45 GLU C C 177.2 . 1 467 . 46 ASP N N 111.7 . 1 468 . 46 ASP H H 7.05 . 1 469 . 46 ASP CA C 52.5 . 1 470 . 46 ASP HA H 4.75 . 1 471 . 46 ASP CB C 42.0 . 1 472 . 46 ASP HB2 H 3.05 . 2 473 . 46 ASP HB3 H 2.64 . 2 474 . 46 ASP C C 176.1 . 1 475 . 47 ASP N N 118.4 . 1 476 . 47 ASP H H 8.16 . 1 477 . 47 ASP CA C 56.4 . 1 478 . 47 ASP HA H 4.59 . 1 479 . 47 ASP CB C 41.0 . 1 480 . 47 ASP HB2 H 2.59 . 2 481 . 47 ASP HB3 H 2.97 . 2 482 . 47 ASP C C 176.4 . 1 483 . 48 GLY N N 107.1 . 1 484 . 48 GLY H H 8.55 . 1 485 . 48 GLY CA C 46.6 . 1 486 . 48 GLY HA2 H 3.67 . 2 487 . 48 GLY HA3 H 4.10 . 2 488 . 48 GLY C C 174.1 . 1 489 . 49 TYR N N 127.6 . 1 490 . 49 TYR H H 8.78 . 1 491 . 49 TYR CA C 59.2 . 1 492 . 49 TYR HA H 4.60 . 1 493 . 49 TYR CB C 39.5 . 1 494 . 49 TYR HB2 H 3.48 . 2 495 . 49 TYR HB3 H 2.65 . 2 496 . 49 TYR HD1 H 6.97 . 1 497 . 49 TYR HD2 H 6.97 . 1 498 . 49 TYR HE1 H 6.76 . 1 499 . 49 TYR HE2 H 6.76 . 1 500 . 49 TYR CD1 C 133.0 . 1 501 . 49 TYR CE1 C 118.3 . 1 502 . 50 PHE CA C 57.8 . 1 503 . 50 PHE HA H 4.66 . 1 504 . 50 PHE CB C 42.0 . 1 505 . 50 PHE HB2 H 3.13 . 2 506 . 50 PHE HD1 H 7.05 . 1 507 . 50 PHE HD2 H 7.05 . 1 508 . 50 PHE CD1 C 133.6 . 1 509 . 50 PHE C C 173.3 . 1 510 . 51 CYS N N 113.9 . 1 511 . 51 CYS H H 6.54 . 1 512 . 51 CYS CA C 58.5 . 1 513 . 51 CYS HA H 4.64 . 1 514 . 51 CYS CB C 29.6 . 1 515 . 51 CYS HB2 H 3.16 . 2 516 . 51 CYS HB3 H 2.69 . 2 517 . 51 CYS C C 170.1 . 1 518 . 52 THR N N 113.4 . 1 519 . 52 THR H H 8.39 . 1 520 . 52 THR CA C 61.5 . 1 521 . 52 THR HA H 5.36 . 1 522 . 52 THR CB C 71.8 . 1 523 . 52 THR HB H 3.79 . 1 524 . 52 THR HG2 H 1.12 . 1 525 . 52 THR CG2 C 22.6 . 1 526 . 52 THR C C 173.9 . 1 527 . 53 ILE N N 117.3 . 1 528 . 53 ILE H H 9.00 . 1 529 . 53 ILE CA C 58.7 . 1 530 . 53 ILE HA H 5.37 . 1 531 . 53 ILE CB C 41.8 . 1 532 . 53 ILE HB H 1.72 . 1 533 . 53 ILE HG2 H 0.47 . 1 534 . 53 ILE CG2 C 17.2 . 1 535 . 53 ILE CG1 C 28.4 . 1 536 . 53 ILE HG12 H 1.56 . 2 537 . 53 ILE HD1 H -0.11 . 1 538 . 53 ILE CD1 C 11.4 . 1 539 . 53 ILE C C 172.9 . 1 540 . 54 GLU N N 121.6 . 1 541 . 54 GLU H H 9.00 . 1 542 . 54 GLU CA C 53.3 . 1 543 . 54 GLU HA H 5.37 . 1 544 . 54 GLU CB C 34.2 . 1 545 . 54 GLU HB2 H 1.75 . 1 546 . 54 GLU HB3 H 2.00 . 1 547 . 54 GLU CG C 36.0 . 1 548 . 54 GLU HG2 H 2.00 . 2 549 . 54 GLU HG3 H 1.82 . 2 550 . 54 GLU C C 176.3 . 1 551 . 55 VAL N N 126.7 . 1 552 . 55 VAL H H 9.02 . 1 553 . 55 VAL CA C 63.5 . 1 554 . 55 VAL HA H 4.23 . 1 555 . 55 VAL CB C 31.9 . 1 556 . 55 VAL HB H 2.33 . 1 557 . 55 VAL HG1 H 0.76 . 1 558 . 55 VAL HG2 H 0.90 . 1 559 . 55 VAL CG1 C 22.2 . 1 560 . 55 VAL CG2 C 22.5 . 1 561 . 55 VAL C C 177.7 . 1 562 . 56 THR N N 124.1 . 1 563 . 56 THR H H 9.99 . 1 564 . 56 THR CA C 62.8 . 1 565 . 56 THR HA H 4.46 . 1 566 . 56 THR CB C 69.0 . 1 567 . 56 THR HB H 4.24 . 1 568 . 56 THR HG2 H 1.14 . 1 569 . 56 THR CG2 C 22.6 . 1 570 . 56 THR C C 174.7 . 1 571 . 57 ALA N N 124.0 . 1 572 . 57 ALA H H 7.77 . 1 573 . 57 ALA CA C 53.4 . 1 574 . 57 ALA HA H 4.56 . 1 575 . 57 ALA HB H 1.38 . 1 576 . 57 ALA CB C 21.7 . 1 577 . 57 ALA C C 175.2 . 1 578 . 58 THR N N 108.6 . 1 579 . 58 THR H H 8.11 . 1 580 . 58 THR CA C 59.9 . 1 581 . 58 THR HA H 5.42 . 1 582 . 58 THR CB C 72.4 . 1 583 . 58 THR HB H 4.38 . 1 584 . 58 THR HG2 H 1.21 . 1 585 . 58 THR CG2 C 22.5 . 1 586 . 58 THR C C 174.0 . 1 587 . 59 SER N N 113.4 . 1 588 . 59 SER H H 8.53 . 1 589 . 59 SER CA C 58.1 . 1 590 . 59 SER HA H 4.75 . 1 591 . 59 SER CB C 64.6 . 1 592 . 59 SER HB2 H 4.06 . 1 593 . 59 SER HB3 H 3.92 . 1 594 . 59 SER C C 173.2 . 1 595 . 60 THR N N 112.5 . 1 596 . 60 THR H H 8.41 . 1 597 . 60 THR CA C 60.7 . 1 598 . 60 THR HA H 5.10 . 1 599 . 60 THR CB C 71.1 . 1 600 . 60 THR HB H 4.04 . 1 601 . 60 THR HG2 H 1.06 . 1 602 . 60 THR CG2 C 22.0 . 1 603 . 60 THR C C 173.9 . 1 604 . 61 VAL N N 120.4 . 1 605 . 61 VAL H H 8.54 . 1 606 . 61 VAL CA C 60.4 . 1 607 . 61 VAL HA H 4.59 . 1 608 . 61 VAL CB C 35.6 . 1 609 . 61 VAL HB H 2.00 . 1 610 . 61 VAL HG1 H 0.79 . 1 611 . 61 VAL HG2 H 0.52 . 1 612 . 61 VAL CG1 C 21.0 . 1 613 . 61 VAL CG2 C 21.1 . 1 614 . 61 VAL C C 172.8 . 1 615 . 62 THR N N 111.3 . 1 616 . 62 THR H H 7.46 . 1 617 . 62 THR CA C 59.1 . 1 618 . 62 THR HA H 5.34 . 1 619 . 62 THR CB C 72.9 . 1 620 . 62 THR HB H 4.74 . 1 621 . 62 THR HG2 H 1.21 . 1 622 . 62 THR CG2 C 21.9 . 1 623 . 62 THR C C 175.8 . 1 624 . 63 LEU N N 121.3 . 1 625 . 63 LEU H H 9.03 . 1 626 . 63 LEU CA C 58.8 . 1 627 . 63 LEU HA H 4.01 . 1 628 . 63 LEU CB C 42.6 . 1 629 . 63 LEU HB2 H 1.77 . 2 630 . 63 LEU HB3 H 1.84 . 2 631 . 63 LEU CG C 27.9 . 1 632 . 63 LEU HG H 1.88 . 1 633 . 63 LEU HD1 H 0.93 . 1 634 . 63 LEU HD2 H 1.08 . 1 635 . 63 LEU CD1 C 24.8 . 1 636 . 63 LEU CD2 C 25.1 . 1 637 . 63 LEU C C 178.2 . 1 638 . 64 ASP N N 110.9 . 1 639 . 64 ASP H H 8.10 . 1 640 . 64 ASP CA C 55.7 . 1 641 . 64 ASP HA H 4.57 . 1 642 . 64 ASP CB C 41.9 . 1 643 . 64 ASP HB2 H 2.78 . 2 644 . 64 ASP HB3 H 2.61 . 2 645 . 64 ASP C C 177.6 . 1 646 . 65 THR N N 108.3 . 1 647 . 65 THR H H 7.79 . 1 648 . 65 THR CA C 60.7 . 1 649 . 65 THR HA H 4.55 . 1 650 . 65 THR CB C 69.3 . 1 651 . 65 THR HB H 4.59 . 1 652 . 65 THR HG2 H 1.13 . 1 653 . 65 THR CG2 C 22.5 . 1 654 . 65 THR C C 174.2 . 1 655 . 66 LEU N N 122.8 . 1 656 . 66 LEU H H 6.83 . 1 657 . 66 LEU CA C 55.8 . 1 658 . 66 LEU HA H 4.58 . 1 659 . 66 LEU CB C 44.4 . 1 660 . 66 LEU HB2 H 1.69 . 2 661 . 66 LEU HB3 H 1.30 . 2 662 . 66 LEU CG C 26.7 . 1 663 . 66 LEU HG H 0.73 . 1 664 . 66 LEU HD1 H 0.48 . 2 665 . 66 LEU CD1 C 24.5 . 2 666 . 66 LEU C C 177.6 . 1 667 . 67 THR N N 116.3 . 1 668 . 67 THR H H 10.50 . 1 669 . 67 THR CA C 60.0 . 1 670 . 67 THR HA H 4.87 . 1 671 . 67 THR CB C 73.6 . 1 672 . 67 THR HB H 4.76 . 1 673 . 67 THR HG2 H 1.28 . 1 674 . 67 THR CG2 C 21.5 . 1 675 . 67 THR C C 175.9 . 1 676 . 68 GLU N N 119.0 . 1 677 . 68 GLU H H 9.14 . 1 678 . 68 GLU CA C 59.6 . 1 679 . 68 GLU HA H 4.09 . 1 680 . 68 GLU CB C 29.4 . 1 681 . 68 GLU HB2 H 2.03 . 1 682 . 68 GLU HB3 H 2.16 . 1 683 . 68 GLU CG C 36.5 . 1 684 . 68 GLU HG2 H 2.45 . 2 685 . 68 GLU C C 178.5 . 1 686 . 69 LYS N N 119.8 . 1 687 . 69 LYS H H 7.85 . 1 688 . 69 LYS CA C 58.7 . 1 689 . 69 LYS HA H 4.13 . 1 690 . 69 LYS CB C 31.6 . 1 691 . 69 LYS HB2 H 1.48 . 1 692 . 69 LYS HB3 H 1.64 . 1 693 . 69 LYS CG C 24.8 . 1 694 . 69 LYS HG2 H 1.21 . 2 695 . 69 LYS HG3 H 1.34 . 2 696 . 69 LYS CD C 28.8 . 1 697 . 69 LYS HD2 H 1.60 . 2 698 . 69 LYS HD3 H 1.54 . 2 699 . 69 LYS C C 178.7 . 1 700 . 70 HIS N N 118.5 . 1 701 . 70 HIS H H 7.25 . 1 702 . 70 HIS CA C 60.6 . 1 703 . 70 HIS HA H 4.06 . 1 704 . 70 HIS CB C 31.8 . 1 705 . 70 HIS HB2 H 3.36 . 2 706 . 70 HIS HB3 H 2.85 . 2 707 . 70 HIS C C 177.4 . 1 708 . 71 ALA N N 118.5 . 1 709 . 71 ALA H H 7.51 . 1 710 . 71 ALA CA C 56.0 . 1 711 . 71 ALA HA H 3.83 . 1 712 . 71 ALA HB H 1.38 . 1 713 . 71 ALA CB C 17.7 . 1 714 . 71 ALA C C 179.0 . 1 715 . 72 GLU N N 119.5 . 1 716 . 72 GLU H H 8.62 . 1 717 . 72 GLU CA C 59.8 . 1 718 . 72 GLU HA H 4.15 . 1 719 . 72 GLU CB C 29.8 . 1 720 . 72 GLU HB2 H 2.24 . 2 721 . 72 GLU HB3 H 2.26 . 2 722 . 72 GLU CG C 36.5 . 1 723 . 72 GLU HG2 H 2.48 . 2 724 . 72 GLU HG3 H 2.26 . 2 725 . 72 GLU C C 181.1 . 1 726 . 73 GLN N N 117.7 . 1 727 . 73 GLN H H 7.78 . 1 728 . 73 GLN CA C 58.5 . 1 729 . 73 GLN HA H 4.22 . 1 730 . 73 GLN CB C 28.8 . 1 731 . 73 GLN HB2 H 2.32 . 2 732 . 73 GLN HB3 H 2.16 . 2 733 . 73 GLN CG C 35.1 . 1 734 . 73 GLN HG2 H 2.43 . 2 735 . 73 GLN HG3 H 2.34 . 2 736 . 73 GLN NE2 N 111.2 . 1 737 . 73 GLN HE21 H 7.47 . 2 738 . 73 GLN HE22 H 6.76 . 2 739 . 73 GLN C C 178.2 . 1 740 . 74 GLU N N 120.7 . 1 741 . 74 GLU H H 7.81 . 1 742 . 74 GLU CA C 55.8 . 1 743 . 74 GLU HA H 4.66 . 1 744 . 74 GLU CB C 30.3 . 1 745 . 74 GLU HB2 H 2.60 . 2 746 . 74 GLU HB3 H 1.87 . 2 747 . 74 GLU CG C 32.2 . 1 748 . 74 GLU HG2 H 2.27 . 2 749 . 74 GLU HG3 H 2.22 . 2 750 . 74 GLU C C 175.1 . 1 751 . 75 ASN N N 117.3 . 1 752 . 75 ASN H H 8.24 . 1 753 . 75 ASN CA C 53.8 . 1 754 . 75 ASN HA H 4.50 . 1 755 . 75 ASN CB C 37.7 . 1 756 . 75 ASN HB2 H 3.29 . 2 757 . 75 ASN HB3 H 2.78 . 2 758 . 75 ASN ND2 N 111.2 . 1 759 . 75 ASN HD21 H 7.56 . 2 760 . 75 ASN HD22 H 7.04 . 2 761 . 75 ASN C C 173.7 . 1 762 . 76 MET N N 115.5 . 1 763 . 76 MET H H 8.07 . 1 764 . 76 MET CA C 55.7 . 1 765 . 76 MET HA H 4.88 . 1 766 . 76 MET CB C 38.1 . 1 767 . 76 MET HB2 H 2.37 . 2 768 . 76 MET HB3 H 1.84 . 2 769 . 76 MET CG C 31.5 . 1 770 . 76 MET HG2 H 2.47 . 2 771 . 76 MET HG3 H 2.63 . 2 772 . 76 MET C C 175.4 . 1 773 . 77 THR N N 109.1 . 1 774 . 77 THR H H 8.26 . 1 775 . 77 THR CA C 61.0 . 1 776 . 77 THR HA H 4.58 . 1 777 . 77 THR CB C 71.1 . 1 778 . 77 THR HB H 4.72 . 1 779 . 77 THR HG2 H 1.34 . 1 780 . 77 THR CG2 C 21.9 . 1 781 . 77 THR C C 176.2 . 1 782 . 78 LEU N N 123.8 . 1 783 . 78 LEU H H 9.33 . 1 784 . 78 LEU CA C 58.8 . 1 785 . 78 LEU HA H 3.98 . 1 786 . 78 LEU CB C 41.8 . 1 787 . 78 LEU HB2 H 1.96 . 2 788 . 78 LEU HB3 H 1.28 . 2 789 . 78 LEU CG C 27.0 . 1 790 . 78 LEU HG H 1.49 . 1 791 . 78 LEU HD1 H 0.82 . 2 792 . 78 LEU CD1 C 23.6 . 2 793 . 78 LEU C C 178.1 . 1 794 . 79 THR N N 112.8 . 1 795 . 79 THR H H 8.22 . 1 796 . 79 THR CA C 66.6 . 1 797 . 79 THR HA H 3.79 . 1 798 . 79 THR CB C 68.9 . 1 799 . 79 THR HB H 4.03 . 1 800 . 79 THR HG2 H 1.24 . 1 801 . 79 THR CG2 C 21.9 . 1 802 . 79 THR C C 177.0 . 1 803 . 80 GLU N N 122.1 . 1 804 . 80 GLU H H 7.52 . 1 805 . 80 GLU CA C 59.2 . 1 806 . 80 GLU HA H 3.97 . 1 807 . 80 GLU CB C 30.3 . 1 808 . 80 GLU HB2 H 2.15 . 1 809 . 80 GLU HB3 H 2.07 . 1 810 . 80 GLU CG C 36.9 . 1 811 . 80 GLU HG2 H 2.31 . 2 812 . 80 GLU C C 178.1 . 1 813 . 81 LEU N N 121.1 . 1 814 . 81 LEU H H 8.68 . 1 815 . 81 LEU CA C 58.1 . 1 816 . 81 LEU HA H 4.30 . 1 817 . 81 LEU CB C 42.2 . 1 818 . 81 LEU HB2 H 1.33 . 1 819 . 81 LEU HB3 H 2.00 . 1 820 . 81 LEU CG C 27.2 . 1 821 . 81 LEU HG H 1.44 . 1 822 . 81 LEU HD1 H 0.90 . 1 823 . 81 LEU HD2 H 0.75 . 1 824 . 81 LEU CD1 C 26.2 . 1 825 . 81 LEU CD2 C 23.7 . 1 826 . 81 LEU C C 177.9 . 1 827 . 82 LYS N N 115.6 . 1 828 . 82 LYS H H 8.12 . 1 829 . 82 LYS CA C 60.9 . 1 830 . 82 LYS HA H 3.62 . 1 831 . 82 LYS CB C 32.8 . 1 832 . 82 LYS HB2 H 1.79 . 1 833 . 82 LYS HB3 H 1.82 . 1 834 . 82 LYS CG C 27.6 . 1 835 . 82 LYS HG2 H 1.25 . 2 836 . 82 LYS HG3 H 1.76 . 2 837 . 82 LYS CD C 30.2 . 1 838 . 82 LYS HD2 H 1.66 . 2 839 . 82 LYS C C 178.8 . 1 840 . 83 LYS N N 119.3 . 1 841 . 83 LYS H H 7.28 . 1 842 . 83 LYS CA C 59.4 . 1 843 . 83 LYS HA H 4.01 . 1 844 . 83 LYS CB C 32.8 . 1 845 . 83 LYS HB2 H 1.98 . 2 846 . 83 LYS HB3 H 1.91 . 2 847 . 83 LYS CG C 25.3 . 1 848 . 83 LYS HG2 H 1.54 . 2 849 . 83 LYS HG3 H 1.39 . 2 850 . 83 LYS CD C 29.5 . 1 851 . 83 LYS HD2 H 1.66 . 2 852 . 83 LYS C C 178.4 . 1 853 . 84 VAL N N 120.0 . 1 854 . 84 VAL H H 8.39 . 1 855 . 84 VAL CA C 66.4 . 1 856 . 84 VAL HA H 3.77 . 1 857 . 84 VAL CB C 32.1 . 1 858 . 84 VAL HB H 2.13 . 1 859 . 84 VAL HG1 H 1.06 . 1 860 . 84 VAL HG2 H 0.93 . 1 861 . 84 VAL CG1 C 23.6 . 1 862 . 84 VAL CG2 C 21.6 . 1 863 . 84 VAL C C 178.4 . 1 864 . 85 ILE N N 119.7 . 1 865 . 85 ILE H H 8.39 . 1 866 . 85 ILE CA C 64.5 . 1 867 . 85 ILE HA H 3.54 . 1 868 . 85 ILE CB C 36.9 . 1 869 . 85 ILE HB H 1.60 . 1 870 . 85 ILE HG2 H 0.33 . 1 871 . 85 ILE CG2 C 18.6 . 1 872 . 85 ILE CG1 C 29.4 . 1 873 . 85 ILE HG12 H 1.02 . 2 874 . 85 ILE HG13 H 1.31 . 2 875 . 85 ILE HD1 H 0.33 . 1 876 . 85 ILE CD1 C 12.3 . 1 877 . 85 ILE C C 176.9 . 1 878 . 86 ALA N N 119.4 . 1 879 . 86 ALA H H 7.20 . 1 880 . 86 ALA CA C 54.2 . 1 881 . 86 ALA HA H 4.22 . 1 882 . 86 ALA HB H 1.50 . 1 883 . 86 ALA CB C 18.7 . 1 884 . 86 ALA C C 179.3 . 1 885 . 87 ASP N N 116.3 . 1 886 . 87 ASP H H 7.64 . 1 887 . 87 ASP CA C 56.5 . 1 888 . 87 ASP HA H 4.49 . 1 889 . 87 ASP CB C 41.8 . 1 890 . 87 ASP HB2 H 2.64 . 1 891 . 87 ASP HB3 H 2.83 . 1 892 . 87 ASP C C 178.3 . 1 893 . 88 ILE N N 116.8 . 1 894 . 88 ILE H H 8.14 . 1 895 . 88 ILE CA C 63.4 . 1 896 . 88 ILE HA H 3.91 . 1 897 . 88 ILE CB C 39.0 . 1 898 . 88 ILE HB H 1.43 . 1 899 . 88 ILE HG2 H 0.28 . 1 900 . 88 ILE CG2 C 17.0 . 1 901 . 88 ILE CG1 C 27.2 . 1 902 . 88 ILE HG12 H 1.00 . 2 903 . 88 ILE HG13 H 0.99 . 2 904 . 88 ILE HD1 H 0.55 . 1 905 . 88 ILE CD1 C 13.7 . 1 906 . 88 ILE C C 172.1 . 1 907 . 89 TYR N N 119.8 . 1 908 . 89 TYR H H 8.15 . 1 909 . 89 TYR CA C 53.6 . 1 910 . 89 TYR HA H 5.39 . 1 911 . 89 TYR CB C 38.6 . 1 912 . 89 TYR HB2 H 3.24 . 1 913 . 89 TYR HB3 H 3.24 . 1 914 . 89 TYR HD1 H 7.18 . 1 915 . 89 TYR HD2 H 7.18 . 1 916 . 89 TYR HE1 H 6.73 . 1 917 . 89 TYR HE2 H 6.73 . 1 918 . 89 TYR CD1 C 134.3 . 1 919 . 89 TYR CE1 C 118.4 . 1 920 . 90 PRO CD C 50.5 . 1 921 . 90 PRO CA C 64.4 . 1 922 . 90 PRO HA H 4.63 . 1 923 . 90 PRO CB C 31.6 . 1 924 . 90 PRO HB2 H 2.03 . 2 925 . 90 PRO HB3 H 2.39 . 2 926 . 90 PRO CG C 28.0 . 1 927 . 90 PRO HG2 H 2.08 . 2 928 . 90 PRO HD2 H 3.64 . 1 929 . 90 PRO HD3 H 3.37 . 1 930 . 90 PRO C C 179.6 . 1 931 . 91 GLY N N 110.8 . 1 932 . 91 GLY H H 9.00 . 1 933 . 91 GLY CA C 45.9 . 1 934 . 91 GLY HA2 H 4.21 . 2 935 . 91 GLY HA3 H 3.84 . 2 936 . 91 GLY C C 174.1 . 1 937 . 92 GLN N N 119.0 . 1 938 . 92 GLN H H 7.62 . 1 939 . 92 GLN CA C 56.0 . 1 940 . 92 GLN HA H 4.56 . 1 941 . 92 GLN CB C 31.4 . 1 942 . 92 GLN HB2 H 1.99 . 2 943 . 92 GLN HB3 H 2.12 . 2 944 . 92 GLN CG C 35.1 . 1 945 . 92 GLN HG2 H 2.23 . 2 946 . 92 GLN NE2 N 115.1 . 1 947 . 92 GLN HE21 H 8.13 . 2 948 . 92 GLN HE22 H 7.94 . 2 949 . 92 GLN C C 175.8 . 1 950 . 93 THR N N 110.4 . 1 951 . 93 THR H H 8.65 . 1 952 . 93 THR CA C 61.8 . 1 953 . 93 THR HA H 4.53 . 1 954 . 93 THR CB C 70.6 . 1 955 . 93 THR HB H 4.39 . 1 956 . 93 THR HG2 H 1.16 . 1 957 . 93 THR CG2 C 22.0 . 1 958 . 93 THR C C 173.3 . 1 959 . 94 GLN N N 121.8 . 1 960 . 94 GLN H H 7.26 . 1 961 . 94 GLN CA C 54.7 . 1 962 . 94 GLN HA H 4.47 . 1 963 . 94 GLN CB C 31.1 . 1 964 . 94 GLN HB2 H 1.73 . 2 965 . 94 GLN HB3 H 1.79 . 2 966 . 94 GLN CG C 34.2 . 1 967 . 94 GLN HG2 H 2.00 . 2 968 . 94 GLN HG3 H 2.04 . 2 969 . 94 GLN NE2 N 111.6 . 1 970 . 94 GLN HE21 H 7.53 . 2 971 . 94 GLN HE22 H 6.78 . 2 972 . 94 GLN C C 172.3 . 1 973 . 95 PHE N N 120.8 . 1 974 . 95 PHE H H 8.49 . 1 975 . 95 PHE CA C 56.9 . 1 976 . 95 PHE HA H 4.74 . 1 977 . 95 PHE CB C 42.5 . 1 978 . 95 PHE HB2 H 3.11 . 1 979 . 95 PHE HB3 H 3.11 . 1 980 . 95 PHE HD1 H 6.58 . 1 981 . 95 PHE HD2 H 6.58 . 1 982 . 95 PHE C C 173.3 . 1 983 . 96 TYR N N 120.7 . 1 984 . 96 TYR H H 9.05 . 1 985 . 96 TYR CA C 57.9 . 1 986 . 96 TYR HA H 4.81 . 1 987 . 96 TYR CB C 39.9 . 1 988 . 96 TYR HB2 H 2.32 . 2 989 . 96 TYR HB3 H 2.92 . 2 990 . 96 TYR HD1 H 6.92 . 1 991 . 96 TYR HD2 H 6.92 . 1 992 . 96 TYR HE1 H 6.64 . 1 993 . 96 TYR HE2 H 6.64 . 1 994 . 96 TYR CD1 C 133.4 . 1 995 . 96 TYR CE1 C 117.9 . 1 996 . 96 TYR C C 174.0 . 1 997 . 97 VAL N N 124.9 . 1 998 . 97 VAL H H 9.09 . 1 999 . 97 VAL CA C 61.8 . 1 1000 . 97 VAL HA H 4.37 . 1 1001 . 97 VAL CB C 32.0 . 1 1002 . 97 VAL HB H 2.09 . 1 1003 . 97 VAL HG1 H 0.55 . 1 1004 . 97 VAL HG2 H 0.79 . 1 1005 . 97 VAL CG1 C 21.4 . 1 1006 . 97 VAL CG2 C 21.9 . 1 1007 . 97 VAL C C 175.8 . 1 1008 . 98 ILE N N 128.9 . 1 1009 . 98 ILE H H 8.81 . 1 1010 . 98 ILE CA C 61.0 . 1 1011 . 98 ILE HA H 4.46 . 1 1012 . 98 ILE CB C 40.1 . 1 1013 . 98 ILE HB H 1.81 . 1 1014 . 98 ILE HG2 H 0.81 . 1 1015 . 98 ILE CG2 C 18.6 . 1 1016 . 98 ILE CG1 C 28.0 . 1 1017 . 98 ILE HG12 H 1.57 . 2 1018 . 98 ILE HG13 H 1.09 . 2 1019 . 98 ILE HD1 H 0.88 . 1 1020 . 98 ILE CD1 C 14.6 . 1 1021 . 98 ILE C C 174.4 . 1 1022 . 99 GLU N N 128.0 . 1 1023 . 99 GLU H H 8.98 . 1 1024 . 99 GLU CA C 54.1 . 1 1025 . 99 GLU HA H 5.45 . 1 1026 . 99 GLU CB C 31.1 . 1 1027 . 99 GLU HB2 H 2.03 . 1 1028 . 99 GLU HB3 H 1.79 . 1 1029 . 99 GLU CG C 34.1 . 1 1030 . 99 GLU HG2 H 2.01 . 2 1031 . 99 GLU C C 176.6 . 1 1032 . 100 PHE N N 120.7 . 1 1033 . 100 PHE H H 8.77 . 1 1034 . 100 PHE CA C 56.4 . 1 1035 . 100 PHE HA H 5.75 . 1 1036 . 100 PHE CB C 43.5 . 1 1037 . 100 PHE HB2 H 2.85 . 1 1038 . 100 PHE HB3 H 2.61 . 1 1039 . 100 PHE HD1 H 6.65 . 1 1040 . 100 PHE HD2 H 6.65 . 1 1041 . 100 PHE HE1 H 6.98 . 1 1042 . 100 PHE HE2 H 6.98 . 1 1043 . 100 PHE CD1 C 132.9 . 1 1044 . 100 PHE CE1 C 130.4 . 1 1045 . 100 PHE CZ C 129.0 . 1 1046 . 100 PHE HZ H 6.45 . 1 1047 . 100 PHE C C 173.1 . 1 1048 . 101 LYS N N 115.6 . 1 1049 . 101 LYS H H 8.89 . 1 1050 . 101 LYS CA C 53.6 . 1 1051 . 101 LYS HA H 4.94 . 1 1052 . 101 LYS CB C 36.3 . 1 1053 . 101 LYS HB2 H 1.82 . 2 1054 . 101 LYS HB3 H 1.76 . 2 1055 . 101 LYS CG C 24.3 . 1 1056 . 101 LYS HG2 H 1.26 . 2 1057 . 101 LYS HG3 H 1.37 . 2 1058 . 101 LYS CD C 29.8 . 1 1059 . 101 LYS HD2 H 1.70 . 2 1060 . 101 LYS HD3 H 1.69 . 2 1061 . 101 LYS C C 175.0 . 1 1062 . 102 CYS N N 124.3 . 1 1063 . 102 CYS H H 9.59 . 1 1064 . 102 CYS CA C 59.9 . 1 1065 . 102 CYS HA H 4.62 . 1 1066 . 102 CYS CB C 27.4 . 1 1067 . 102 CYS HB2 H 3.07 . 2 1068 . 102 CYS HB3 H 2.85 . 2 1069 . 102 CYS C C 175.3 . 1 1070 . 103 LEU N N 130.1 . 1 1071 . 103 LEU H H 9.17 . 1 1072 . 103 LEU CA C 55.4 . 1 1073 . 103 LEU CB C 42.0 . 1 1074 . 103 LEU CG C 32.2 . 1 1075 . 103 LEU HG H 1.60 . 1 1076 . 103 LEU HD1 H 0.41 . 2 1077 . 103 LEU HD2 H 0.43 . 2 1078 . 103 LEU CD1 C 23.4 . 2 1079 . 103 LEU CD2 C 25.3 . 2 stop_ save_