data_5567 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C Resonance Assignments for a Histone H3 Lysine Methyltransferase from Paramecium Bursaria Chlorella Virus 1 ; _BMRB_accession_number 5567 _BMRB_flat_file_name bmr5567.str _Entry_type original _Submission_date 2002-10-30 _Accession_date 2002-10-31 _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 Manzur Karishma . . 2 Farooq Amjad . . 3 Zeng Lei . . 4 Zhou Ming-Ming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 351 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-06-10 original author . stop_ _Original_release_date 2003-06-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N Resonance Assignments of a Viral SET domain Histone Lysine Methyltransferase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Manzur Karishma . . 2 Farooq Amjad . . 3 Zeng Lei . . 4 Zhou Ming-Ming . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 26 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 279 _Page_last 280 _Year 2003 _Details . save_ ################################## # Molecular system description # ################################## save_system_vSET _Saveframe_category molecular_system _Mol_system_name 'Histone H3 Lysine Methyltransferase from Paramecium Bursaria Chlorella Virus 1' _Abbreviation_common vSET _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'vSET, subunit 1' $vSET 'vSET, subunit 2' $vSET stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'vSET, subunit 1' 1 'vSET, subunit 2' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_vSET _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Histone H3 Lysine Methyltransferase from Paramecium Bursaria Chlorella Virus 1' _Abbreviation_common vSET _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; MFNDRVIVKKSPLGGYGVFA RKSFEKGELVEECLCIVRHN DDWGTALEDYLFSRKNMSAM ALGFGAIFNHSKDPNARHEL TAGLKRMRIFTIKPIAIGEE ITISYGDDYWLSRPRLTQN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 ASN 4 ASP 5 ARG 6 VAL 7 ILE 8 VAL 9 LYS 10 LYS 11 SER 12 PRO 13 LEU 14 GLY 15 GLY 16 TYR 17 GLY 18 VAL 19 PHE 20 ALA 21 ARG 22 LYS 23 SER 24 PHE 25 GLU 26 LYS 27 GLY 28 GLU 29 LEU 30 VAL 31 GLU 32 GLU 33 CYS 34 LEU 35 CYS 36 ILE 37 VAL 38 ARG 39 HIS 40 ASN 41 ASP 42 ASP 43 TRP 44 GLY 45 THR 46 ALA 47 LEU 48 GLU 49 ASP 50 TYR 51 LEU 52 PHE 53 SER 54 ARG 55 LYS 56 ASN 57 MET 58 SER 59 ALA 60 MET 61 ALA 62 LEU 63 GLY 64 PHE 65 GLY 66 ALA 67 ILE 68 PHE 69 ASN 70 HIS 71 SER 72 LYS 73 ASP 74 PRO 75 ASN 76 ALA 77 ARG 78 HIS 79 GLU 80 LEU 81 THR 82 ALA 83 GLY 84 LEU 85 LYS 86 ARG 87 MET 88 ARG 89 ILE 90 PHE 91 THR 92 ILE 93 LYS 94 PRO 95 ILE 96 ALA 97 ILE 98 GLY 99 GLU 100 GLU 101 ILE 102 THR 103 ILE 104 SER 105 TYR 106 GLY 107 ASP 108 ASP 109 TYR 110 TRP 111 LEU 112 SER 113 ARG 114 PRO 115 ARG 116 LEU 117 THR 118 GLN 119 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1N3J "Structure And Substrate Of A Histone H3 Lysine Methyltransferase From Paramecium Bursaria Chlorella Virus 1" 100.00 119 100.00 100.00 6.90e-83 PDB 2G46 "Structure Of Vset In Complex With Mek27 H3 Pept. And Cofactor Product Sah" 100.00 119 100.00 100.00 6.90e-83 PDB 3KMA "Crystal Structure Of Vset Under Condition A" 100.00 119 100.00 100.00 6.90e-83 PDB 3KMJ "Crystal Structure Of Vset Under Condition B" 100.00 119 100.00 100.00 6.90e-83 PDB 3KMT "Crystal Structure Of VsetSAHH3 TERNARY COMPLEX" 100.00 119 100.00 100.00 6.90e-83 GB AAC96946 "Histone H3K27 methylase [Paramecium bursaria Chlorella virus 1]" 100.00 119 100.00 100.00 6.90e-83 GB AGE48522 "SET domain-containing protein [Paramecium bursaria Chlorella virus AN69C]" 100.00 119 98.32 100.00 3.15e-82 GB AGE52669 "SET domain-containing protein [Paramecium bursaria Chlorella virus CvsA1]" 100.00 119 98.32 100.00 2.42e-82 GB AGE54030 "SET domain-containing protein [Paramecium bursaria Chlorella virus IL-3A]" 100.00 119 98.32 100.00 3.15e-82 GB AGE57461 "SET domain-containing protein [Paramecium bursaria Chlorella virus NE-JV-4]" 100.00 119 98.32 100.00 3.15e-82 REF NP_048968 "Histone H3K27 methylase [Paramecium bursaria Chlorella virus 1]" 100.00 119 100.00 100.00 6.90e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $vSET 'Paramecium bursaria' 74790 Eukaryota . Paramecium bursaria 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 $vSET '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 $vSET 0.5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 310 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 TSP H 1 'methyl proton' ppm 0.00 external indirect cylindrical external perpendicular 1.0 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_set1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'vSET, subunit 1' _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 HA H 3.79 0.03 1 2 . 1 MET HB2 H 1.81 0.03 1 3 . 1 MET HB3 H 2.57 0.03 1 4 . 1 MET HG2 H 2.50 0.03 1 5 . 1 MET HG3 H 2.73 0.03 1 6 . 1 MET HE H 1.77 0.03 1 7 . 1 MET CA C 55.35 0.3 1 8 . 1 MET CB C 35.63 0.3 1 9 . 1 MET CG C 32.19 0.3 1 10 . 1 MET CE C 16.16 0.3 1 11 . 2 PHE HA H 5.43 0.03 1 12 . 2 PHE HB2 H 3.48 0.03 1 13 . 2 PHE HB3 H 3.56 0.03 1 14 . 2 PHE HD1 H 7.20 0.03 3 15 . 2 PHE HE1 H 7.49 0.03 3 16 . 2 PHE CA C 55.85 0.3 1 17 . 2 PHE CB C 41.30 0.3 1 18 . 2 PHE CD1 C 132.59 0.3 3 19 . 2 PHE CE1 C 131.72 0.3 3 20 . 3 ASN H H 9.43 0.03 1 21 . 3 ASN HA H 5.15 0.03 1 22 . 3 ASN HB2 H 3.44 0.03 1 23 . 3 ASN HB3 H 3.74 0.03 1 24 . 3 ASN CA C 53.10 0.3 1 25 . 3 ASN CB C 38.84 0.3 1 26 . 3 ASN N N 120.30 0.3 1 27 . 4 ASP H H 9.17 0.03 1 28 . 4 ASP HA H 4.66 0.03 1 29 . 4 ASP HB2 H 2.95 0.03 1 30 . 4 ASP HB3 H 3.41 0.03 1 31 . 4 ASP CA C 56.59 0.3 1 32 . 4 ASP CB C 40.81 0.3 1 33 . 4 ASP N N 116.14 0.3 1 34 . 5 ARG H H 9.03 0.03 1 35 . 5 ARG HA H 4.40 0.03 1 36 . 5 ARG HB3 H 2.30 0.03 1 37 . 5 ARG HG3 H 2.00 0.03 1 38 . 5 ARG HD3 H 3.52 0.03 1 39 . 5 ARG CA C 58.56 0.3 1 40 . 5 ARG CB C 33.41 0.3 1 41 . 5 ARG CG C 28.20 0.3 1 42 . 5 ARG CD C 43.52 0.3 1 43 . 5 ARG N N 117.53 0.3 1 44 . 6 VAL H H 8.65 0.03 1 45 . 6 VAL HA H 5.66 0.03 1 46 . 6 VAL HB H 2.10 0.03 1 47 . 6 VAL HG1 H 0.88 0.03 1 48 . 6 VAL HG2 H 0.51 0.03 1 49 . 6 VAL CA C 59.15 0.3 1 50 . 6 VAL CB C 37.11 0.3 1 51 . 6 VAL CG1 C 22.82 0.3 1 52 . 6 VAL CG2 C 18.37 0.3 1 53 . 6 VAL N N 113.01 0.3 1 54 . 7 ILE H H 9.07 0.03 1 55 . 7 ILE HA H 4.94 0.03 1 56 . 7 ILE HB H 1.71 0.03 1 57 . 7 ILE HG13 H 1.08 0.03 1 58 . 7 ILE HG2 H 0.98 0.03 1 59 . 7 ILE HD1 H 0.90 0.03 1 60 . 7 ILE CA C 59.55 0.3 1 61 . 7 ILE CB C 43.28 0.3 1 62 . 7 ILE CG1 C 29.22 0.3 1 63 . 7 ILE CG2 C 16.41 0.3 1 64 . 7 ILE CD1 C 14.63 0.3 1 65 . 7 ILE N N 116.48 0.3 1 66 . 8 VAL H H 8.55 0.03 1 67 . 8 VAL HA H 5.07 0.03 1 68 . 8 VAL HB H 2.08 0.03 1 69 . 8 VAL HG1 H 0.92 0.03 1 70 . 8 VAL HG2 H 0.45 0.03 1 71 . 8 VAL CA C 61.52 0.3 1 72 . 8 VAL CB C 31.94 0.3 1 73 . 8 VAL CG1 C 22.07 0.3 1 74 . 8 VAL CG2 C 22.37 0.3 1 75 . 8 VAL N N 127.25 0.3 1 76 . 9 LYS H H 8.56 0.03 1 77 . 9 LYS HA H 4.88 0.03 1 78 . 9 LYS HB2 H 1.54 0.03 1 79 . 9 LYS HB3 H 1.83 0.03 1 80 . 9 LYS HG2 H 0.98 0.03 1 81 . 9 LYS HG3 H 1.18 0.03 1 82 . 9 LYS HD3 H 1.22 0.03 1 83 . 9 LYS HE2 H 2.12 0.03 1 84 . 9 LYS HE3 H 2.26 0.03 1 85 . 9 LYS CA C 54.62 0.3 1 86 . 9 LYS CB C 35.63 0.3 1 87 . 9 LYS CG C 24.29 0.3 1 88 . 9 LYS CD C 28.98 0.3 1 89 . 9 LYS CE C 41.06 0.3 1 90 . 9 LYS N N 122.56 0.3 1 91 . 10 LYS H H 8.35 0.03 1 92 . 10 LYS HA H 4.44 0.03 1 93 . 10 LYS HB2 H 1.93 0.03 1 94 . 10 LYS HB3 H 2.04 0.03 1 95 . 10 LYS HG3 H 1.63 0.03 1 96 . 10 LYS HD3 H 1.81 0.03 1 97 . 10 LYS HE2 H 3.05 0.03 1 98 . 10 LYS HE3 H 3.05 0.03 1 99 . 10 LYS CA C 57.57 0.3 1 100 . 10 LYS CB C 32.43 0.3 1 101 . 10 LYS CG C 25.03 0.3 1 102 . 10 LYS CD C 29.22 0.3 1 103 . 10 LYS CE C 41.55 0.3 1 104 . 10 LYS N N 121.17 0.3 1 105 . 11 SER H H 8.49 0.03 1 106 . 11 SER HA H 5.35 0.03 1 107 . 11 SER HB3 H 3.94 0.03 1 108 . 11 SER CA C 53.47 0.3 1 109 . 11 SER CB C 64.70 0.3 1 110 . 11 SER N N 115.62 0.3 1 111 . 12 PRO HA H 4.64 0.03 1 112 . 12 PRO HB3 H 2.12 0.03 1 113 . 12 PRO CA C 63.80 0.3 1 114 . 12 PRO CB C 31.69 0.3 1 115 . 13 LEU H H 9.00 0.03 1 116 . 13 LEU HA H 4.32 0.03 1 117 . 13 LEU HB2 H 1.67 0.03 1 118 . 13 LEU HB3 H 1.94 0.03 1 119 . 13 LEU HD1 H 0.94 0.03 1 120 . 13 LEU HD2 H 0.90 0.03 1 121 . 13 LEU CA C 55.60 0.3 1 122 . 13 LEU CB C 41.06 0.3 1 123 . 13 LEU CD1 C 22.30 0.3 1 124 . 13 LEU CD2 C 25.03 0.3 1 125 . 13 LEU N N 119.44 0.3 1 126 . 14 GLY H H 7.50 0.03 1 127 . 14 GLY HA2 H 3.66 0.03 1 128 . 14 GLY HA3 H 4.54 0.03 1 129 . 14 GLY CA C 44.29 0.3 1 130 . 14 GLY N N 108.98 0.3 1 131 . 15 GLY H H 8.36 0.03 1 132 . 15 GLY HA2 H 3.85 0.03 1 133 . 15 GLY HA3 H 4.20 0.03 1 134 . 15 GLY CA C 45.99 0.3 1 135 . 15 GLY N N 112.67 0.3 1 136 . 16 TYR H H 8.54 0.03 1 137 . 16 TYR HA H 4.86 0.03 1 138 . 16 TYR HB3 H 2.70 0.03 1 139 . 16 TYR HD1 H 6.97 0.03 3 140 . 16 TYR HE1 H 6.90 0.03 3 141 . 16 TYR CA C 58.31 0.3 1 142 . 16 TYR CB C 41.06 0.3 1 143 . 16 TYR CE1 C 118.14 0.3 3 144 . 16 TYR N N 122.56 0.3 1 145 . 17 GLY H H 9.07 0.03 1 146 . 17 GLY HA2 H 3.77 0.03 1 147 . 17 GLY HA3 H 4.70 0.03 1 148 . 17 GLY CA C 43.52 0.3 1 149 . 17 GLY N N 128.64 0.3 1 150 . 18 VAL H H 8.76 0.03 1 151 . 18 VAL HA H 4.25 0.03 1 152 . 18 VAL HB H 1.39 0.03 1 153 . 18 VAL HG1 H 0.45 0.03 1 154 . 18 VAL HG2 H -0.24 0.03 1 155 . 18 VAL CA C 61.76 0.3 1 156 . 18 VAL CB C 32.92 0.3 1 157 . 18 VAL CG1 C 22.36 0.3 1 158 . 18 VAL CG2 C 20.35 0.3 1 159 . 18 VAL N N 119.61 0.3 1 160 . 19 PHE H H 9.40 0.03 1 161 . 19 PHE HA H 5.13 0.03 1 162 . 19 PHE HB3 H 2.56 0.03 1 163 . 19 PHE HD1 H 7.29 0.03 3 164 . 19 PHE CA C 55.85 0.3 1 165 . 19 PHE CB C 41.79 0.3 1 166 . 19 PHE CD1 C 132.37 0.3 3 167 . 19 PHE N N 124.64 0.3 1 168 . 20 ALA H H 8.81 0.03 1 169 . 20 ALA HA H 4.68 0.03 1 170 . 20 ALA HB H 2.12 0.03 1 171 . 20 ALA CA C 54.12 0.3 1 172 . 20 ALA CB C 19.61 0.3 1 173 . 20 ALA N N 123.08 0.3 1 174 . 21 ARG H H 9.65 0.03 1 175 . 21 ARG HA H 4.48 0.03 1 176 . 21 ARG HG2 H 1.61 0.03 1 177 . 21 ARG HG3 H 1.75 0.03 1 178 . 21 ARG HD2 H 3.20 0.03 1 179 . 21 ARG HD3 H 3.34 0.03 1 180 . 21 ARG CA C 56.59 0.3 1 181 . 21 ARG CB C 31.95 0.3 1 182 . 21 ARG CG C 27.01 0.3 1 183 . 21 ARG CD C 43.77 0.3 1 184 . 21 ARG N N 125.51 0.3 1 185 . 22 LYS H H 7.68 0.03 1 186 . 22 LYS HA H 4.58 0.03 1 187 . 22 LYS HB2 H 1.69 0.03 1 188 . 22 LYS HB3 H 1.79 0.03 1 189 . 22 LYS HE3 H 3.20 0.03 1 190 . 22 LYS CA C 53.38 0.3 1 191 . 22 LYS CB C 34.89 0.3 1 192 . 22 LYS N N 116.83 0.3 1 193 . 23 SER H H 8.11 0.03 1 194 . 23 SER HA H 4.92 0.03 1 195 . 23 SER HB3 H 4.03 0.03 1 196 . 23 SER CA C 57.82 0.3 1 197 . 23 SER CB C 63.98 0.3 1 198 . 23 SER N N 112.00 0.3 1 199 . 24 PHE H H 9.46 0.03 1 200 . 24 PHE HA H 5.05 0.03 1 201 . 24 PHE HB2 H 2.91 0.03 1 202 . 24 PHE HB3 H 3.26 0.03 1 203 . 24 PHE HD1 H 7.25 0.03 3 204 . 24 PHE HE1 H 7.51 0.03 3 205 . 24 PHE CA C 57.33 0.3 1 206 . 24 PHE CB C 43.77 0.3 1 207 . 24 PHE CD1 C 132.40 0.3 3 208 . 24 PHE N N 121.17 0.3 1 209 . 25 GLU H H 9.18 0.03 1 210 . 25 GLU HA H 4.58 0.03 1 211 . 25 GLU HB2 H 1.98 0.03 1 212 . 25 GLU HB3 H 2.28 0.03 1 213 . 25 GLU HG2 H 2.42 0.03 1 214 . 25 GLU HG3 H 2.50 0.03 1 215 . 25 GLU CA C 54.37 0.3 1 216 . 25 GLU CB C 31.20 0.3 1 217 . 25 GLU CG C 36.37 0.3 1 218 . 25 GLU N N 122.39 0.3 1 219 . 26 LYS H H 8.93 0.03 1 220 . 26 LYS HA H 3.62 0.03 1 221 . 26 LYS HB2 H 1.47 0.03 1 222 . 26 LYS HB3 H 1.77 0.03 1 223 . 26 LYS HG2 H 1.06 0.03 1 224 . 26 LYS HG3 H 1.22 0.03 1 225 . 26 LYS HD3 H 1.75 0.03 1 226 . 26 LYS HE3 H 3.05 0.03 1 227 . 26 LYS CA C 58.31 0.3 1 228 . 26 LYS CB C 32.92 0.3 1 229 . 26 LYS CG C 25.03 0.3 1 230 . 26 LYS CD C 29.79 0.3 1 231 . 26 LYS CE C 41.55 0.3 1 232 . 26 LYS N N 122.39 0.3 1 233 . 27 GLY H H 7.92 0.03 1 234 . 27 GLY HA3 H 4.23 0.03 1 235 . 27 GLY CA C 45.16 0.3 1 236 . 27 GLY N N 117.00 0.3 1 237 . 28 GLU H H 7.66 0.03 1 238 . 28 GLU HA H 4.48 0.03 1 239 . 28 GLU HB3 H 2.26 0.03 1 240 . 28 GLU HG2 H 2.36 0.03 1 241 . 28 GLU HG3 H 2.50 0.03 1 242 . 28 GLU CA C 57.00 0.3 1 243 . 28 GLU CB C 32.45 0.3 1 244 . 28 GLU CG C 37.61 0.3 1 245 . 28 GLU N N 121.00 0.3 1 246 . 29 LEU H H 8.77 0.03 1 247 . 29 LEU HA H 4.13 0.03 1 248 . 29 LEU HB2 H 1.49 0.03 1 249 . 29 LEU HB3 H 1.97 0.03 1 250 . 29 LEU HG H 0.92 0.03 1 251 . 29 LEU HD1 H 0.37 0.03 1 252 . 29 LEU CA C 55.60 0.3 1 253 . 29 LEU CB C 42.04 0.3 1 254 . 29 LEU CG C 26.31 0.3 1 255 . 29 LEU CD1 C 23.06 0.3 1 256 . 29 LEU N N 125.34 0.3 1 257 . 30 VAL H H 9.25 0.03 1 258 . 30 VAL HA H 3.97 0.03 1 259 . 30 VAL HB H 1.47 0.03 1 260 . 30 VAL HG1 H 0.80 0.03 1 261 . 30 VAL HG2 H 0.43 0.03 1 262 . 30 VAL CA C 63.94 0.3 1 263 . 30 VAL CB C 33.41 0.3 1 264 . 30 VAL CG1 C 21.83 0.3 1 265 . 30 VAL CG2 C 21.83 0.3 1 266 . 30 VAL N N 128.12 0.3 1 267 . 31 GLU H H 7.00 0.03 1 268 . 31 GLU HA H 5.09 0.03 1 269 . 31 GLU HB3 H 2.07 0.03 1 270 . 31 GLU HG3 H 2.36 0.03 1 271 . 31 GLU CA C 54.62 0.3 1 272 . 31 GLU CB C 33.66 0.3 1 273 . 31 GLU N N 117.70 0.3 1 274 . 32 GLU H H 7.80 0.03 1 275 . 32 GLU HA H 5.29 0.03 1 276 . 32 GLU HB3 H 1.98 0.03 1 277 . 32 GLU HG3 H 2.17 0.03 1 278 . 32 GLU CA C 54.41 0.3 1 279 . 32 GLU CB C 32.33 0.3 1 280 . 32 GLU N N 127.28 0.3 1 281 . 33 CYS H H 9.40 0.03 1 282 . 33 CYS HA H 4.96 0.03 1 283 . 33 CYS HB2 H 2.63 0.03 1 284 . 33 CYS HB3 H 3.22 0.03 1 285 . 33 CYS CA C 54.54 0.3 1 286 . 33 CYS CB C 32.63 0.3 1 287 . 33 CYS N N 122.39 0.3 1 288 . 34 LEU H H 7.99 0.03 1 289 . 34 LEU HA H 4.50 0.03 1 290 . 34 LEU HB2 H 1.38 0.03 1 291 . 34 LEU HB3 H 1.47 0.03 1 292 . 34 LEU HG H 1.47 0.03 1 293 . 34 LEU HD1 H 0.49 0.03 1 294 . 34 LEU HD2 H 0.37 0.03 1 295 . 34 LEU CA C 54.86 0.3 1 296 . 34 LEU CB C 44.26 0.3 1 297 . 34 LEU CG C 26.76 0.3 1 298 . 34 LEU CD1 C 23.31 0.3 1 299 . 34 LEU CD2 C 24.96 0.3 1 300 . 34 LEU N N 121.69 0.3 1 301 . 35 CYS H H 7.64 0.03 1 302 . 35 CYS HA H 5.39 0.03 1 303 . 35 CYS HB2 H 2.46 0.03 1 304 . 35 CYS HB3 H 3.22 0.03 1 305 . 35 CYS CA C 55.35 0.3 1 306 . 35 CYS CB C 31.20 0.3 1 307 . 35 CYS N N 115.96 0.3 1 308 . 36 ILE H H 8.75 0.03 1 309 . 36 ILE HA H 4.40 0.03 1 310 . 36 ILE HB H 1.79 0.03 1 311 . 36 ILE HG12 H 1.02 0.03 1 312 . 36 ILE HG13 H 1.30 0.03 1 313 . 36 ILE HG2 H 0.94 0.03 1 314 . 36 ILE HD1 H 0.33 0.03 1 315 . 36 ILE CA C 60.78 0.3 1 316 . 36 ILE CB C 39.09 0.3 1 317 . 36 ILE CG1 C 27.05 0.3 1 318 . 36 ILE CG2 C 17.39 0.3 1 319 . 36 ILE CD1 C 12.95 0.3 1 320 . 36 ILE N N 122.56 0.3 1 321 . 37 VAL H H 8.54 0.03 1 322 . 37 VAL HA H 5.29 0.03 1 323 . 37 VAL HB H 2.07 0.03 1 324 . 37 VAL HG1 H 1.08 0.03 1 325 . 37 VAL HG2 H 0.96 0.03 1 326 . 37 VAL CA C 61.42 0.3 1 327 . 37 VAL CB C 33.88 0.3 1 328 . 37 VAL CG1 C 21.34 0.3 1 329 . 37 VAL CG2 C 22.07 0.3 1 330 . 37 VAL N N 127.77 0.3 1 331 . 38 ARG H H 9.32 0.03 1 332 . 38 ARG HA H 4.96 0.03 1 333 . 38 ARG HB3 H 2.05 0.03 1 334 . 38 ARG HG2 H 1.22 0.03 1 335 . 38 ARG HG3 H 1.43 0.03 1 336 . 38 ARG HD2 H 3.30 0.03 1 337 . 38 ARG HD3 H 3.54 0.03 1 338 . 38 ARG CA C 53.40 0.3 1 339 . 38 ARG CB C 34.16 0.3 1 340 . 38 ARG CG C 27.75 0.3 1 341 . 38 ARG CD C 42.54 0.3 1 342 . 38 ARG N N 126.55 0.3 1 343 . 39 HIS H H 9.08 0.03 1 344 . 39 HIS HA H 4.66 0.03 1 345 . 39 HIS CA C 58.46 0.3 1 346 . 39 HIS CB C 30.82 0.3 1 347 . 39 HIS N N 124.64 0.3 1 348 . 40 ASN H H 8.31 0.03 1 349 . 40 ASN HA H 4.67 0.03 1 350 . 40 ASN HB2 H 2.65 0.03 1 351 . 40 ASN HB3 H 2.87 0.03 1 352 . 40 ASN CA C 56.83 0.3 1 353 . 40 ASN CB C 38.25 0.3 1 354 . 40 ASN N N 123.78 0.3 1 355 . 41 ASP H H 10.65 0.03 1 356 . 41 ASP HA H 4.64 0.03 1 357 . 41 ASP HB3 H 2.84 0.03 1 358 . 41 ASP CA C 56.31 0.3 1 359 . 41 ASP CB C 40.16 0.3 1 360 . 41 ASP N N 120.65 0.3 1 361 . 42 ASP H H 8.38 0.03 1 362 . 42 ASP HA H 4.64 0.03 1 363 . 42 ASP HB2 H 2.36 0.03 1 364 . 42 ASP HB3 H 2.50 0.03 1 365 . 42 ASP CA C 55.35 0.3 1 366 . 42 ASP CB C 40.30 0.3 1 367 . 42 ASP N N 118.92 0.3 1 368 . 43 TRP H H 7.37 0.03 1 369 . 43 TRP HA H 4.98 0.03 1 370 . 43 TRP HB2 H 3.15 0.03 1 371 . 43 TRP HB3 H 3.52 0.03 1 372 . 43 TRP HD1 H 8.26 0.03 1 373 . 43 TRP HE3 H 7.01 0.03 1 374 . 43 TRP HZ2 H 6.89 0.03 1 375 . 43 TRP CA C 56.55 0.3 1 376 . 43 TRP CB C 30.46 0.3 1 377 . 43 TRP CD1 C 123.31 0.3 1 378 . 43 TRP CE3 C 121.59 0.3 1 379 . 43 TRP N N 121.00 0.3 1 380 . 44 GLY H H 9.86 0.03 1 381 . 44 GLY HA3 H 4.08 0.03 1 382 . 44 GLY CA C 43.28 0.3 1 383 . 44 GLY N N 114.58 0.3 1 384 . 45 THR H H 8.22 0.03 1 385 . 45 THR HA H 4.33 0.03 1 386 . 45 THR HB H 4.33 0.03 1 387 . 45 THR HG2 H 1.28 0.03 1 388 . 45 THR CA C 63.00 0.3 1 389 . 45 THR CB C 69.41 0.3 1 390 . 45 THR CG2 C 22.07 0.3 1 391 . 45 THR N N 113.77 0.3 1 392 . 46 ALA H H 8.01 0.03 1 393 . 46 ALA HA H 3.56 0.03 1 394 . 46 ALA HB H 0.04 0.03 1 395 . 46 ALA CA C 55.35 0.3 1 396 . 46 ALA CB C 18.10 0.3 1 397 . 46 ALA N N 124.47 0.3 1 398 . 47 LEU H H 8.91 0.03 1 399 . 47 LEU HA H 4.80 0.03 1 400 . 47 LEU HB3 H 1.99 0.03 1 401 . 47 LEU HG H 1.74 0.03 1 402 . 47 LEU HD1 H 1.43 0.03 1 403 . 47 LEU HD2 H 0.88 0.03 1 404 . 47 LEU CA C 52.89 0.3 1 405 . 47 LEU CB C 40.56 0.3 1 406 . 47 LEU CG C 26.02 0.3 1 407 . 47 LEU CD1 C 27.27 0.3 1 408 . 47 LEU CD2 C 24.29 0.3 1 409 . 47 LEU N N 113.19 0.3 1 410 . 48 GLU H H 7.41 0.03 1 411 . 48 GLU HA H 3.78 0.03 1 412 . 48 GLU HB2 H 1.98 0.03 1 413 . 48 GLU HB3 H 2.12 0.03 1 414 . 48 GLU HG2 H 2.26 0.03 1 415 . 48 GLU HG3 H 2.38 0.03 1 416 . 48 GLU CA C 60.04 0.3 1 417 . 48 GLU CB C 29.47 0.3 1 418 . 48 GLU CG C 35.39 0.3 1 419 . 48 GLU N N 120.83 0.3 1 420 . 49 ASP H H 8.56 0.03 1 421 . 49 ASP HA H 4.40 0.03 1 422 . 49 ASP HB2 H 2.02 0.03 1 423 . 49 ASP HB3 H 2.34 0.03 1 424 . 49 ASP CA C 55.85 0.3 1 425 . 49 ASP CB C 40.32 0.3 1 426 . 49 ASP N N 115.79 0.3 1 427 . 50 TYR H H 8.13 0.03 1 428 . 50 TYR HA H 4.60 0.03 1 429 . 50 TYR HB2 H 2.63 0.03 1 430 . 50 TYR HB3 H 3.13 0.03 1 431 . 50 TYR HD1 H 7.20 0.03 3 432 . 50 TYR HE1 H 6.93 0.03 3 433 . 50 TYR CA C 58.56 0.3 1 434 . 50 TYR CB C 41.06 0.3 1 435 . 50 TYR CD1 C 133.67 0.3 3 436 . 50 TYR N N 115.96 0.3 1 437 . 51 LEU H H 6.77 0.03 1 438 . 51 LEU HA H 4.13 0.03 1 439 . 51 LEU HB2 H 0.75 0.03 1 440 . 51 LEU HB3 H 1.34 0.03 1 441 . 51 LEU HG H 0.08 0.03 1 442 . 51 LEU HD1 H -0.38 0.03 1 443 . 51 LEU CA C 55.60 0.3 1 444 . 51 LEU CB C 43.28 0.3 1 445 . 51 LEU CG C 24.29 0.3 1 446 . 51 LEU CD1 C 21.34 0.3 1 447 . 51 LEU N N 117.01 0.3 1 448 . 52 PHE H H 8.51 0.03 1 449 . 52 PHE HA H 4.90 0.03 1 450 . 52 PHE HB2 H 2.78 0.03 1 451 . 52 PHE HB3 H 3.15 0.03 1 452 . 52 PHE HD1 H 7.23 0.03 3 453 . 52 PHE HE1 H 7.02 0.03 3 454 . 52 PHE CA C 57.08 0.3 1 455 . 52 PHE CB C 41.55 0.3 1 456 . 52 PHE CD1 C 131.94 0.3 3 457 . 52 PHE CE1 C 133.08 0.3 3 458 . 52 PHE N N 120.13 0.3 1 459 . 53 SER H H 8.76 0.03 1 460 . 53 SER HA H 5.51 0.03 1 461 . 53 SER HB2 H 3.64 0.03 1 462 . 53 SER HB3 H 3.81 0.03 1 463 . 53 SER CA C 57.57 0.3 1 464 . 53 SER CB C 66.03 0.3 1 465 . 53 SER N N 116.66 0.3 1 466 . 54 ARG H H 8.69 0.03 1 467 . 54 ARG HA H 4.45 0.03 1 468 . 54 ARG HD3 H 3.58 0.03 1 469 . 54 ARG CA C 56.10 0.3 1 470 . 54 ARG CB C 32.66 0.3 1 471 . 54 ARG N N 124.12 0.3 1 472 . 55 LYS H H 9.22 0.03 1 473 . 55 LYS HA H 4.66 0.03 1 474 . 55 LYS CA C 58.17 0.3 1 475 . 55 LYS CB C 29.61 0.3 1 476 . 55 LYS N N 125.16 0.3 1 477 . 56 ASN H H 8.38 0.03 1 478 . 56 ASN HA H 4.78 0.03 1 479 . 56 ASN HB2 H 2.91 0.03 1 480 . 56 ASN HB3 H 3.03 0.03 1 481 . 56 ASN CA C 53.74 0.3 1 482 . 56 ASN CB C 38.20 0.3 1 483 . 56 ASN N N 118.57 0.3 1 484 . 57 MET H H 7.84 0.03 1 485 . 57 MET HA H 5.01 0.03 1 486 . 57 MET HB2 H 1.81 0.03 1 487 . 57 MET HB3 H 2.06 0.03 1 488 . 57 MET HG2 H 2.50 0.03 1 489 . 57 MET HG3 H 2.73 0.03 1 490 . 57 MET HE H 2.10 0.03 1 491 . 57 MET CA C 53.63 0.3 1 492 . 57 MET CB C 35.69 0.3 1 493 . 57 MET CG C 32.18 0.3 1 494 . 57 MET CE C 17.70 0.3 1 495 . 57 MET N N 117.36 0.3 1 496 . 58 SER H H 8.71 0.03 1 497 . 58 SER HA H 5.63 0.03 1 498 . 58 SER HB2 H 3.27 0.03 1 499 . 58 SER HB3 H 3.29 0.03 1 500 . 58 SER CA C 57.82 0.3 1 501 . 58 SER CB C 67.93 0.3 1 502 . 58 SER N N 113.88 0.3 1 503 . 59 ALA H H 9.19 0.03 1 504 . 59 ALA HA H 5.76 0.03 1 505 . 59 ALA HB H 1.41 0.03 1 506 . 59 ALA CA C 49.93 0.3 1 507 . 59 ALA CB C 24.79 0.3 1 508 . 59 ALA N N 123.95 0.3 1 509 . 60 MET H H 8.75 0.03 1 510 . 60 MET HA H 4.99 0.03 1 511 . 60 MET HB2 H 2.23 0.03 1 512 . 60 MET HB3 H 2.55 0.03 1 513 . 60 MET HE H 1.79 0.03 1 514 . 60 MET CA C 52.42 0.3 1 515 . 60 MET CB C 34.16 0.3 1 516 . 60 MET CE C 19.19 0.3 1 517 . 60 MET N N 121.00 0.3 1 518 . 61 ALA H H 8.92 0.03 1 519 . 61 ALA HA H 4.72 0.03 1 520 . 61 ALA HB H 1.55 0.03 1 521 . 61 ALA CA C 52.85 0.3 1 522 . 61 ALA CB C 20.60 0.3 1 523 . 61 ALA N N 109.37 0.3 1 524 . 62 LEU H H 8.62 0.03 1 525 . 62 LEU HA H 4.46 0.03 1 526 . 62 LEU HB3 H 1.81 0.03 1 527 . 62 LEU HG H 0.73 0.03 1 528 . 62 LEU HD1 H 0.73 0.03 1 529 . 62 LEU HD2 H 0.69 0.03 1 530 . 62 LEU CA C 52.21 0.3 1 531 . 62 LEU CB C 39.09 0.3 1 532 . 62 LEU CG C 24.87 0.3 1 533 . 62 LEU CD1 C 24.79 0.3 1 534 . 62 LEU CD2 C 20.57 0.3 1 535 . 62 LEU N N 120.13 0.3 1 536 . 63 GLY H H 7.98 0.03 1 537 . 63 GLY HA2 H 3.28 0.03 1 538 . 63 GLY HA3 H 3.75 0.03 1 539 . 63 GLY CA C 46.91 0.3 1 540 . 63 GLY N N 126.90 0.3 1 541 . 64 PHE H H 9.69 0.03 1 542 . 64 PHE HA H 4.88 0.03 1 543 . 64 PHE HB2 H 2.57 0.03 1 544 . 64 PHE HB3 H 3.09 0.03 1 545 . 64 PHE HD1 H 6.97 0.03 3 546 . 64 PHE HE1 H 7.20 0.03 3 547 . 64 PHE HZ H 7.50 0.03 1 548 . 64 PHE CA C 55.60 0.3 1 549 . 64 PHE CB C 38.59 0.3 1 550 . 64 PHE CD1 C 130.43 0.3 3 551 . 64 PHE CE1 C 131.72 0.3 3 552 . 64 PHE N N 126.38 0.3 1 553 . 65 GLY H H 8.38 0.03 1 554 . 65 GLY HA2 H 3.83 0.03 1 555 . 65 GLY HA3 H 4.29 0.03 1 556 . 65 GLY CA C 49.69 0.3 1 557 . 65 GLY N N 129.50 0.3 1 558 . 66 ALA H H 9.45 0.03 1 559 . 66 ALA HA H 4.72 0.03 1 560 . 66 ALA HB H 1.65 0.03 1 561 . 66 ALA CA C 52.91 0.3 1 562 . 66 ALA CB C 19.12 0.3 1 563 . 66 ALA N N 120.30 0.3 1 564 . 67 ILE H H 7.95 0.03 1 565 . 67 ILE HA H 3.85 0.03 1 566 . 67 ILE HB H 1.55 0.03 1 567 . 67 ILE HG12 H 0.76 0.03 1 568 . 67 ILE HG13 H 1.55 0.03 1 569 . 67 ILE HG2 H 0.73 0.03 1 570 . 67 ILE HD1 H 0.92 0.03 1 571 . 67 ILE CA C 61.91 0.3 1 572 . 67 ILE CB C 38.10 0.3 1 573 . 67 ILE CG1 C 28.73 0.3 1 574 . 67 ILE CG2 C 18.13 0.3 1 575 . 67 ILE CD1 C 14.90 0.3 1 576 . 67 ILE N N 116.83 0.3 1 577 . 68 PHE H H 6.52 0.03 1 578 . 68 PHE HA H 4.13 0.03 1 579 . 68 PHE HB2 H 2.73 0.03 1 580 . 68 PHE HB3 H 2.89 0.03 1 581 . 68 PHE HD1 H 7.53 0.03 3 582 . 68 PHE HE1 H 6.85 0.03 3 583 . 68 PHE CA C 59.55 0.3 1 584 . 68 PHE CB C 39.82 0.3 1 585 . 68 PHE CD1 C 133.02 0.3 3 586 . 68 PHE N N 114.23 0.3 1 587 . 69 ASN H H 9.96 0.03 1 588 . 69 ASN HA H 4.99 0.03 1 589 . 69 ASN HB2 H 2.71 0.03 1 590 . 69 ASN HB3 H 2.83 0.03 1 591 . 69 ASN CA C 52.40 0.3 1 592 . 69 ASN CB C 39.09 0.3 1 593 . 69 ASN N N 123.78 0.3 1 594 . 70 HIS H H 8.22 0.03 1 595 . 70 HIS HA H 5.28 0.03 1 596 . 70 HIS CA C 53.26 0.3 1 597 . 70 HIS CB C 30.43 0.3 1 598 . 70 HIS N N 115.79 0.3 1 599 . 71 SER H H 8.30 0.03 1 600 . 71 SER HA H 4.72 0.03 1 601 . 71 SER HB2 H 3.15 0.03 1 602 . 71 SER HB3 H 3.83 0.03 1 603 . 71 SER CA C 56.34 0.3 1 604 . 71 SER CB C 65.95 0.3 1 605 . 71 SER N N 113.53 0.3 1 606 . 72 LYS H H 8.65 0.03 1 607 . 72 LYS HA H 4.43 0.03 1 608 . 72 LYS CA C 57.15 0.3 1 609 . 72 LYS CB C 32.33 0.3 1 610 . 72 LYS N N 122.91 0.3 1 611 . 73 ASP H H 8.33 0.03 1 612 . 73 ASP HA H 5.09 0.03 1 613 . 73 ASP HB2 H 2.38 0.03 1 614 . 73 ASP HB3 H 2.70 0.03 1 615 . 73 ASP CA C 51.66 0.3 1 616 . 73 ASP CB C 41.06 0.3 1 617 . 73 ASP N N 119.26 0.3 1 618 . 74 PRO CA C 62.31 0.3 1 619 . 74 PRO CB C 32.57 0.3 1 620 . 75 ASN H H 7.70 0.03 1 621 . 75 ASN HA H 4.59 0.03 1 622 . 75 ASN CA C 51.38 0.3 1 623 . 75 ASN CB C 37.85 0.3 1 624 . 75 ASN N N 112.80 0.3 1 625 . 76 ALA H H 8.61 0.03 1 626 . 76 ALA HA H 5.05 0.03 1 627 . 76 ALA HB H 1.00 0.03 1 628 . 76 ALA CA C 51.41 0.3 1 629 . 76 ALA CB C 21.84 0.3 1 630 . 76 ALA N N 123.80 0.3 1 631 . 77 ARG H H 9.20 0.03 1 632 . 77 ARG HA H 5.21 0.03 1 633 . 77 ARG HB2 H 1.57 0.03 1 634 . 77 ARG HB3 H 1.79 0.03 1 635 . 77 ARG HG3 H 1.61 0.03 1 636 . 77 ARG HD2 H 3.05 0.03 1 637 . 77 ARG HD3 H 3.20 0.03 1 638 . 77 ARG CA C 53.88 0.3 1 639 . 77 ARG CB C 33.41 0.3 1 640 . 77 ARG CG C 27.99 0.3 1 641 . 77 ARG CD C 43.77 0.3 1 642 . 77 ARG N N 116.00 0.3 1 643 . 78 HIS H H 8.33 0.03 1 644 . 78 HIS HA H 5.88 0.03 1 645 . 78 HIS HB2 H 2.58 0.03 1 646 . 78 HIS HB3 H 2.83 0.03 1 647 . 78 HIS HD2 H 6.28 0.03 1 648 . 78 HIS CA C 53.63 0.3 1 649 . 78 HIS CB C 35.14 0.3 1 650 . 78 HIS CD2 C 117.92 0.3 1 651 . 78 HIS N N 119.26 0.3 1 652 . 79 GLU H H 9.10 0.03 1 653 . 79 GLU HA H 4.54 0.03 1 654 . 79 GLU HB2 H 1.91 0.03 1 655 . 79 GLU HB3 H 2.10 0.03 1 656 . 79 GLU HG3 H 2.14 0.03 1 657 . 79 GLU CA C 54.78 0.3 1 658 . 79 GLU CB C 33.66 0.3 1 659 . 79 GLU CG C 36.37 0.3 1 660 . 79 GLU N N 120.83 0.3 1 661 . 80 LEU H H 8.62 0.03 1 662 . 80 LEU HA H 5.33 0.03 1 663 . 80 LEU HB2 H 1.47 0.03 1 664 . 80 LEU HB3 H 1.61 0.03 1 665 . 80 LEU HG H 1.37 0.03 1 666 . 80 LEU HD1 H 0.64 0.03 1 667 . 80 LEU HD2 H 0.57 0.03 1 668 . 80 LEU CA C 53.63 0.3 1 669 . 80 LEU CB C 44.02 0.3 1 670 . 80 LEU CG C 28.73 0.3 1 671 . 80 LEU CD1 C 25.53 0.3 1 672 . 80 LEU CD2 C 24.54 0.3 1 673 . 80 LEU N N 126.55 0.3 1 674 . 81 THR H H 8.43 0.03 1 675 . 81 THR HA H 4.42 0.03 1 676 . 81 THR HB H 4.68 0.03 1 677 . 81 THR HG2 H 1.22 0.03 1 678 . 81 THR CA C 61.27 0.3 1 679 . 81 THR CB C 69.90 0.3 1 680 . 81 THR CG2 C 22.57 0.3 1 681 . 81 THR N N 113.36 0.3 1 682 . 82 ALA H H 8.52 0.03 1 683 . 82 ALA HA H 4.23 0.03 1 684 . 82 ALA HB H 1.51 0.03 1 685 . 82 ALA CA C 54.24 0.3 1 686 . 82 ALA CB C 18.16 0.3 1 687 . 82 ALA N N 122.56 0.3 1 688 . 83 GLY CA C 45.36 0.3 1 689 . 84 LEU H H 8.39 0.03 1 690 . 84 LEU HA H 3.66 0.03 1 691 . 84 LEU HB2 H 1.69 0.03 1 692 . 84 LEU HB3 H 2.26 0.03 1 693 . 84 LEU HG H 0.84 0.03 1 694 . 84 LEU HD1 H 0.64 0.03 1 695 . 84 LEU HD2 H 0.57 0.03 1 696 . 84 LEU CA C 56.43 0.3 1 697 . 84 LEU CB C 38.84 0.3 1 698 . 84 LEU CG C 24.50 0.3 1 699 . 84 LEU CD1 C 25.53 0.3 1 700 . 84 LEU CD2 C 24.54 0.3 1 701 . 84 LEU N N 112.67 0.3 1 702 . 85 LYS H H 6.48 0.03 1 703 . 85 LYS HA H 3.85 0.03 1 704 . 85 LYS HB3 H 2.02 0.03 1 705 . 85 LYS HG3 H 1.53 0.03 1 706 . 85 LYS HD3 H 1.83 0.03 1 707 . 85 LYS HE3 H 3.17 0.03 1 708 . 85 LYS CA C 59.05 0.3 1 709 . 85 LYS CB C 33.66 0.3 1 710 . 85 LYS CG C 25.30 0.3 1 711 . 85 LYS CD C 28.98 0.3 1 712 . 85 LYS CE C 42.04 0.3 1 713 . 85 LYS N N 110.93 0.3 1 714 . 86 ARG H H 7.70 0.03 1 715 . 86 ARG HA H 5.18 0.03 1 716 . 86 ARG CA C 53.87 0.3 1 717 . 86 ARG CB C 34.09 0.3 1 718 . 86 ARG N N 114.90 0.3 1 719 . 87 MET H H 8.75 0.03 1 720 . 87 MET HA H 5.31 0.03 1 721 . 87 MET HB3 H 1.72 0.03 1 722 . 87 MET HG3 H 1.98 0.03 1 723 . 87 MET HE H 1.61 0.03 1 724 . 87 MET CA C 53.88 0.3 1 725 . 87 MET CB C 36.38 0.3 1 726 . 87 MET CE C 18.13 0.3 1 727 . 87 MET N N 121.87 0.3 1 728 . 88 ARG H H 8.92 0.03 1 729 . 88 ARG HA H 5.13 0.03 1 730 . 88 ARG HB3 H 1.37 0.03 1 731 . 88 ARG HD3 H 3.21 0.03 1 732 . 88 ARG CA C 54.86 0.3 1 733 . 88 ARG CB C 34.65 0.3 1 734 . 88 ARG CD C 43.68 0.3 1 735 . 88 ARG N N 123.95 0.3 1 736 . 89 ILE H H 8.32 0.03 1 737 . 89 ILE HA H 5.03 0.03 1 738 . 89 ILE HB H 1.28 0.03 1 739 . 89 ILE HG12 H 0.59 0.03 1 740 . 89 ILE HG13 H 0.94 0.03 1 741 . 89 ILE HG2 H 0.06 0.03 1 742 . 89 ILE HD1 H 0.41 0.03 1 743 . 89 ILE CA C 59.79 0.3 1 744 . 89 ILE CB C 39.82 0.3 1 745 . 89 ILE CG1 C 28.48 0.3 1 746 . 89 ILE CG2 C 18.62 0.3 1 747 . 89 ILE CD1 C 14.19 0.3 1 748 . 89 ILE N N 121.52 0.3 1 749 . 90 PHE H H 8.70 0.03 1 750 . 90 PHE HA H 5.60 0.03 1 751 . 90 PHE HB2 H 2.51 0.03 1 752 . 90 PHE HB3 H 2.85 0.03 1 753 . 90 PHE HD1 H 6.92 0.03 3 754 . 90 PHE HE1 H 7.28 0.03 3 755 . 90 PHE CA C 55.60 0.3 1 756 . 90 PHE CB C 43.77 0.3 1 757 . 90 PHE CD1 C 131.72 0.3 3 758 . 90 PHE CE1 C 129.80 0.3 3 759 . 90 PHE N N 124.64 0.3 1 760 . 91 THR H H 9.17 0.03 1 761 . 91 THR HA H 4.62 0.03 1 762 . 91 THR HB H 5.11 0.03 1 763 . 91 THR HG2 H 1.10 0.03 1 764 . 91 THR CA C 62.46 0.3 1 765 . 91 THR CB C 68.91 0.3 1 766 . 91 THR CG2 C 25.03 0.3 1 767 . 91 THR N N 112.14 0.3 1 768 . 92 ILE H H 9.00 0.03 1 769 . 92 ILE HA H 4.72 0.03 1 770 . 92 ILE HB H 2.26 0.03 1 771 . 92 ILE HG12 H 1.10 0.03 1 772 . 92 ILE HG13 H 1.22 0.03 1 773 . 92 ILE HG2 H 0.88 0.03 1 774 . 92 ILE HD1 H 0.82 0.03 1 775 . 92 ILE CA C 61.27 0.3 1 776 . 92 ILE CB C 38.84 0.3 1 777 . 92 ILE CG1 C 25.03 0.3 1 778 . 92 ILE CG2 C 18.46 0.3 1 779 . 92 ILE CD1 C 13.94 0.3 1 780 . 92 ILE N N 115.27 0.3 1 781 . 93 LYS H H 8.11 0.03 1 782 . 93 LYS HA H 4.64 0.03 1 783 . 93 LYS CA C 53.70 0.3 1 784 . 93 LYS CB C 33.44 0.3 1 785 . 93 LYS N N 120.99 0.3 1 786 . 94 PRO HA H 4.62 0.03 1 787 . 94 PRO HB3 H 2.54 0.03 1 788 . 94 PRO HG2 H 2.12 0.03 1 789 . 94 PRO HG3 H 2.28 0.03 1 790 . 94 PRO HD3 H 3.77 0.03 1 791 . 94 PRO CA C 63.24 0.3 1 792 . 94 PRO CB C 31.70 0.3 1 793 . 94 PRO CG C 28.70 0.3 1 794 . 94 PRO CD C 50.42 0.3 1 795 . 95 ILE H H 8.43 0.03 1 796 . 95 ILE HA H 4.40 0.03 1 797 . 95 ILE HB H 1.85 0.03 1 798 . 95 ILE HG2 H 1.10 0.03 1 799 . 95 ILE HD1 H 0.69 0.03 1 800 . 95 ILE CA C 61.20 0.3 1 801 . 95 ILE CB C 42.54 0.3 1 802 . 95 ILE CG2 C 18.13 0.3 1 803 . 95 ILE CD1 C 14.93 0.3 1 804 . 95 ILE N N 122.21 0.3 1 805 . 96 ALA H H 8.92 0.03 1 806 . 96 ALA HA H 4.64 0.03 1 807 . 96 ALA HB H 1.51 0.03 1 808 . 96 ALA CA C 50.68 0.3 1 809 . 96 ALA CB C 20.60 0.3 1 810 . 96 ALA N N 109.02 0.3 1 811 . 97 ILE H H 8.04 0.03 1 812 . 97 ILE HA H 3.24 0.03 1 813 . 97 ILE HB H 1.61 0.03 1 814 . 97 ILE HG12 H 0.63 0.03 1 815 . 97 ILE HG13 H 1.61 0.03 1 816 . 97 ILE HG2 H 0.90 0.03 1 817 . 97 ILE HD1 H 1.00 0.03 1 818 . 97 ILE CA C 64.72 0.3 1 819 . 97 ILE CB C 38.13 0.3 1 820 . 97 ILE CG1 C 29.72 0.3 1 821 . 97 ILE CG2 C 16.90 0.3 1 822 . 97 ILE CD1 C 13.94 0.3 1 823 . 97 ILE N N 118.20 0.3 1 824 . 98 GLY H H 8.84 0.03 1 825 . 98 GLY HA2 H 3.83 0.03 1 826 . 98 GLY HA3 H 4.51 0.03 1 827 . 98 GLY CA C 44.93 0.3 1 828 . 98 GLY N N 114.92 0.3 1 829 . 99 GLU H H 8.16 0.03 1 830 . 99 GLU HA H 4.48 0.03 1 831 . 99 GLU HB3 H 2.28 0.03 1 832 . 99 GLU HG2 H 2.36 0.03 1 833 . 99 GLU HG3 H 2.52 0.03 1 834 . 99 GLU CA C 57.08 0.3 1 835 . 99 GLU CB C 31.20 0.3 1 836 . 99 GLU CG C 37.61 0.3 1 837 . 99 GLU N N 122.04 0.3 1 838 . 100 GLU H H 8.67 0.03 1 839 . 100 GLU HA H 3.60 0.03 1 840 . 100 GLU HB2 H 1.90 0.03 1 841 . 100 GLU HB3 H 2.28 0.03 1 842 . 100 GLU CA C 57.08 0.3 1 843 . 100 GLU CB C 31.94 0.3 1 844 . 100 GLU N N 124.12 0.3 1 845 . 101 ILE H H 9.27 0.03 1 846 . 101 ILE HA H 4.74 0.03 1 847 . 101 ILE HB H 1.77 0.03 1 848 . 101 ILE HG12 H 0.87 0.03 1 849 . 101 ILE HG13 H 1.79 0.03 1 850 . 101 ILE HG2 H 0.67 0.03 1 851 . 101 ILE HD1 H 0.67 0.03 1 852 . 101 ILE CA C 61.17 0.3 1 853 . 101 ILE CB C 37.85 0.3 1 854 . 101 ILE CG1 C 27.25 0.3 1 855 . 101 ILE CG2 C 18.30 0.3 1 856 . 101 ILE CD1 C 14.93 0.3 1 857 . 101 ILE N N 108.33 0.3 1 858 . 102 THR H H 9.50 0.03 1 859 . 102 THR HA H 5.13 0.03 1 860 . 102 THR HB H 3.93 0.03 1 861 . 102 THR HG2 H 0.88 0.03 1 862 . 102 THR CA C 58.55 0.3 1 863 . 102 THR CB C 72.33 0.3 1 864 . 102 THR CG2 C 21.66 0.3 1 865 . 102 THR N N 119.26 0.3 1 866 . 103 ILE H H 7.97 0.03 1 867 . 103 ILE HA H 5.07 0.03 1 868 . 103 ILE HB H 2.06 0.03 1 869 . 103 ILE HG12 H 0.54 0.03 1 870 . 103 ILE HG2 H 0.41 0.03 1 871 . 103 ILE HD1 H 0.45 0.03 1 872 . 103 ILE CA C 58.89 0.3 1 873 . 103 ILE CB C 40.81 0.3 1 874 . 103 ILE CG2 C 17.89 0.3 1 875 . 103 ILE CD1 C 12.71 0.3 1 876 . 103 ILE N N 110.41 0.3 1 877 . 104 SER H H 8.50 0.03 1 878 . 104 SER HA H 4.96 0.03 1 879 . 104 SER HB2 H 4.15 0.03 1 880 . 104 SER HB3 H 4.23 0.03 1 881 . 104 SER CA C 57.82 0.3 1 882 . 104 SER CB C 64.48 0.3 1 883 . 104 SER N N 113.88 0.3 1 884 . 105 TYR HA H 4.48 0.03 1 885 . 105 TYR HB2 H 2.77 0.03 1 886 . 105 TYR HB3 H 3.03 0.03 1 887 . 105 TYR HD1 H 6.94 0.03 3 888 . 105 TYR HE1 H 6.64 0.03 3 889 . 105 TYR CA C 59.55 0.3 1 890 . 105 TYR CB C 38.60 0.3 1 891 . 105 TYR CD1 C 132.80 0.3 3 892 . 105 TYR CE1 C 117.92 0.3 3 893 . 106 GLY H H 8.47 0.03 1 894 . 106 GLY HA3 H 4.15 0.03 1 895 . 106 GLY CA C 44.97 0.3 1 896 . 106 GLY N N 109.19 0.3 1 897 . 107 ASP H H 8.40 0.03 1 898 . 107 ASP HA H 4.66 0.03 1 899 . 107 ASP HB3 H 2.75 0.03 1 900 . 107 ASP CA C 54.89 0.3 1 901 . 107 ASP CB C 41.31 0.3 1 902 . 107 ASP N N 120.13 0.3 1 903 . 108 ASP H H 8.43 0.03 1 904 . 108 ASP HA H 4.66 0.03 1 905 . 108 ASP HB3 H 2.69 0.03 1 906 . 108 ASP CA C 54.44 0.3 1 907 . 108 ASP CB C 40.68 0.3 1 908 . 108 ASP N N 118.92 0.3 1 909 . 109 TYR H H 7.95 0.03 1 910 . 109 TYR HA H 4.33 0.03 1 911 . 109 TYR HB2 H 2.75 0.03 1 912 . 109 TYR HB3 H 2.99 0.03 1 913 . 109 TYR HD1 H 6.63 0.03 3 914 . 109 TYR HE1 H 6.53 0.03 3 915 . 109 TYR CA C 59.30 0.3 1 916 . 109 TYR CB C 38.84 0.3 1 917 . 109 TYR CD1 C 133.02 0.3 3 918 . 109 TYR CE1 C 117.92 0.3 3 919 . 109 TYR N N 120.83 0.3 1 920 . 110 TRP H H 7.86 0.03 1 921 . 110 TRP HA H 4.52 0.03 1 922 . 110 TRP HB2 H 3.20 0.03 1 923 . 110 TRP HB3 H 3.38 0.03 1 924 . 110 TRP HD1 H 7.25 0.03 1 925 . 110 TRP HE3 H 7.59 0.03 1 926 . 110 TRP HZ3 H 7.18 0.03 1 927 . 110 TRP CA C 57.82 0.3 1 928 . 110 TRP CB C 29.47 0.3 1 929 . 110 TRP CD1 C 126.98 0.3 1 930 . 110 TRP CE3 C 120.94 0.3 1 931 . 110 TRP CZ3 C 122.19 0.3 1 932 . 110 TRP N N 120.63 0.3 1 933 . 111 LEU H H 7.59 0.03 1 934 . 111 LEU HA H 4.25 0.03 1 935 . 111 LEU HB2 H 1.46 0.03 1 936 . 111 LEU HB3 H 1.57 0.03 1 937 . 111 LEU HG H 1.47 0.03 1 938 . 111 LEU HD1 H 0.90 0.03 1 939 . 111 LEU HD2 H 0.84 0.03 1 940 . 111 LEU CA C 55.70 0.3 1 941 . 111 LEU CB C 42.34 0.3 1 942 . 111 LEU CG C 26.76 0.3 1 943 . 111 LEU CD1 C 25.03 0.3 1 944 . 111 LEU CD2 C 23.80 0.3 1 945 . 111 LEU N N 120.83 0.3 1 946 . 112 SER H H 7.90 0.03 1 947 . 112 SER HA H 4.43 0.03 1 948 . 112 SER HB3 H 3.87 0.03 1 949 . 112 SER CA C 58.16 0.3 1 950 . 112 SER CB C 63.76 0.3 1 951 . 112 SER N N 114.58 0.3 1 952 . 113 ARG H H 7.77 0.03 1 953 . 113 ARG HA H 4.66 0.03 1 954 . 113 ARG CA C 53.74 0.3 1 955 . 113 ARG CB C 30.05 0.3 1 956 . 113 ARG N N 122.73 0.3 1 957 . 115 ARG CA C 55.70 0.3 1 958 . 115 ARG CB C 30.29 0.3 1 959 . 116 LEU H H 8.30 0.03 1 960 . 116 LEU HA H 4.48 0.03 1 961 . 116 LEU HB2 H 1.71 0.03 1 962 . 116 LEU HB3 H 1.74 0.03 1 963 . 116 LEU HG H 1.69 0.03 1 964 . 116 LEU HD1 H 0.96 0.03 1 965 . 116 LEU HD2 H 0.90 0.03 1 966 . 116 LEU CA C 55.35 0.3 1 967 . 116 LEU CB C 42.29 0.3 1 968 . 116 LEU CG C 28.24 0.3 1 969 . 116 LEU CD1 C 25.16 0.3 1 970 . 116 LEU CD2 C 23.55 0.3 1 971 . 116 LEU N N 123.08 0.3 1 972 . 117 THR H H 8.02 0.03 1 973 . 117 THR HA H 4.46 0.03 1 974 . 117 THR HB H 4.31 0.03 1 975 . 117 THR HG2 H 1.26 0.03 1 976 . 117 THR CA C 61.50 0.3 1 977 . 117 THR CB C 69.90 0.3 1 978 . 117 THR CG2 C 21.30 0.3 1 979 . 117 THR N N 113.88 0.3 1 980 . 118 GLN H H 8.35 0.03 1 981 . 118 GLN HA H 4.46 0.03 1 982 . 118 GLN HB2 H 2.06 0.03 1 983 . 118 GLN HB3 H 2.21 0.03 1 984 . 118 GLN HG3 H 2.41 0.03 1 985 . 118 GLN CA C 55.81 0.3 1 986 . 118 GLN CB C 29.72 0.3 1 987 . 118 GLN CG C 33.88 0.3 1 988 . 118 GLN N N 122.56 0.3 1 989 . 119 ASN H H 8.07 0.03 1 990 . 119 ASN HA H 4.62 0.03 1 991 . 119 ASN HB3 H 2.70 0.03 1 992 . 119 ASN CA C 54.80 0.3 1 993 . 119 ASN CB C 41.00 0.3 1 994 . 119 ASN N N 125.51 0.3 1 stop_ save_