data_4304 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignment of the Extended Neuronal Nitric Oxide Synthase PDZ Domain Complexed with an Associated Peptide ; _BMRB_accession_number 4304 _BMRB_flat_file_name bmr4304.str _Entry_type original _Submission_date 1999-02-04 _Accession_date 1999-02-06 _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 Tochio Hidehito . . 2 Zhang Qiang . . 3 Li Ming . . 4 Zhang Mingjie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 685 "13C chemical shifts" 372 "15N chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-15 original author . stop_ _Original_release_date 2000-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Tochio, H., Zhang, Q., Li, M., and Zhang, M., "Solution Structure of the Extended Neuronal Nitric Oxide Synthase PDZ Domain Complexed with an Associated Peptide," Nat. Struct. Biol. 6, 417-421 (1999). ; _Citation_title ; Solution Structure of the Extended Neuronal Nitric Oxide Synthase PDZ Domain Complexed with an Associated Peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99260733 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochio Hidehito . . 2 Zhang Qiang . . 3 Li Ming . . 4 Zhang Mingjie . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full 'Nature Structural Biology' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 417 _Page_last 421 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_nNOS_PDZ _Saveframe_category molecular_system _Mol_system_name 'neuronal nitric oxide synthase PDZ domain complexed with a peptide' _Abbreviation_common 'nNOS PDZ' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nNOS-PDZ $nNOS-PDZ melR $melR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state hetero-dimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nNOS-PDZ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'neuronal nitric oxide synthase' _Abbreviation_common nNOS-PDZ _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GSHMIEPNVISVRLFKRKVG GLGFLVKERVSKPPVIISDL IRGGAAEQSGLIQAGDIILA VNDRPLVDLSYDSALEVLRG IASETHVVLILRGPEGFTTH LETTFTGDGTPKTIRVTQPL GPPTKAV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ILE 6 GLU 7 PRO 8 ASN 9 VAL 10 ILE 11 SER 12 VAL 13 ARG 14 LEU 15 PHE 16 LYS 17 ARG 18 LYS 19 VAL 20 GLY 21 GLY 22 LEU 23 GLY 24 PHE 25 LEU 26 VAL 27 LYS 28 GLU 29 ARG 30 VAL 31 SER 32 LYS 33 PRO 34 PRO 35 VAL 36 ILE 37 ILE 38 SER 39 ASP 40 LEU 41 ILE 42 ARG 43 GLY 44 GLY 45 ALA 46 ALA 47 GLU 48 GLN 49 SER 50 GLY 51 LEU 52 ILE 53 GLN 54 ALA 55 GLY 56 ASP 57 ILE 58 ILE 59 LEU 60 ALA 61 VAL 62 ASN 63 ASP 64 ARG 65 PRO 66 LEU 67 VAL 68 ASP 69 LEU 70 SER 71 TYR 72 ASP 73 SER 74 ALA 75 LEU 76 GLU 77 VAL 78 LEU 79 ARG 80 GLY 81 ILE 82 ALA 83 SER 84 GLU 85 THR 86 HIS 87 VAL 88 VAL 89 LEU 90 ILE 91 LEU 92 ARG 93 GLY 94 PRO 95 GLU 96 GLY 97 PHE 98 THR 99 THR 100 HIS 101 LEU 102 GLU 103 THR 104 THR 105 PHE 106 THR 107 GLY 108 ASP 109 GLY 110 THR 111 PRO 112 LYS 113 THR 114 ILE 115 ARG 116 VAL 117 THR 118 GLN 119 PRO 120 LEU 121 GLY 122 PRO 123 PRO 124 THR 125 LYS 126 ALA 127 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1B8Q "Solution Structure Of The Extended Neuronal Nitric Oxide Synthase Pdz Domain Complexed With An Associated Peptide" 100.00 127 100.00 100.00 5.63e-65 PDB 1QAU "Unexpected Modes Of Pdz Domain Scaffolding Revealed By Structure Of Nnos-Syntrophin Complex" 88.19 112 100.00 100.00 6.95e-56 PDB 1QAV "Unexpected Modes Of Pdz Domain Scaffolding Revealed By Structure Of Nnos-Syntrophin Complex" 90.55 115 99.13 100.00 2.43e-57 GB AAD40675 "nitric oxide synthase [Ovis aries]" 77.17 98 97.96 98.98 7.33e-46 stop_ save_ save_melR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'melatonin receptor C-terminal peptide' _Abbreviation_common melR _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 7 _Mol_residue_sequence VVKVDSV loop_ _Residue_seq_code _Residue_label 1 VAL 2 VAL 3 LYS 4 VAL 5 ASP 6 SER 7 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $nNOS-PDZ 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus $melR 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $nNOS-PDZ 'recombinant technology' . . . . . $melR . . . . . . 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 $nNOS-PDZ 1.5 mM . $melR 2 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 na temperature 303 0.5 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.0 0.1 na temperature 303 0.5 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 $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name nNOS-PDZ _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 4 MET N N 121.760 . 1 2 . 4 MET H H 8.420 . 1 3 . 5 ILE N N 123.040 . 1 4 . 5 ILE H H 8.230 . 1 5 . 5 ILE HA H 4.160 . 1 6 . 5 ILE HB H 1.850 . 1 7 . 5 ILE CA C 61.510 . 1 8 . 5 ILE CB C 38.750 . 1 9 . 5 ILE CG1 C 27.770 . 1 10 . 5 ILE CG2 C 18.030 . 1 11 . 5 ILE CD1 C 13.040 . 1 12 . 5 ILE HG12 H 1.460 . 2 13 . 5 ILE HG13 H 1.210 . 2 14 . 5 ILE HG2 H 0.900 . 1 15 . 5 ILE HD1 H 0.850 . 1 16 . 6 GLU N N 125.120 . 1 17 . 6 GLU H H 8.320 . 1 18 . 6 GLU HA H 4.658 . 1 19 . 6 GLU CA C 54.040 . 1 20 . 6 GLU CG C 34.180 . 1 21 . 6 GLU CB C 29.760 . 1 22 . 6 GLU HG2 H 2.350 . 1 23 . 6 GLU HG3 H 2.350 . 1 24 . 6 GLU HB2 H 2.120 . 2 25 . 6 GLU HB3 H 1.900 . 2 26 . 7 PRO HA H 4.500 . 1 27 . 7 PRO CA C 64.330 . 1 28 . 7 PRO CB C 33.000 . 1 29 . 7 PRO HD3 H 3.820 . 2 30 . 7 PRO HD2 H 3.730 . 2 31 . 7 PRO HB3 H 2.350 . 2 32 . 7 PRO HB2 H 2.100 . 2 33 . 8 ASN N N 116.830 . 1 34 . 8 ASN H H 8.810 . 1 35 . 8 ASN HA H 4.860 . 1 36 . 8 ASN CA C 54.300 . 1 37 . 8 ASN CB C 38.830 . 1 38 . 8 ASN ND2 N 113.300 . 1 39 . 8 ASN HB2 H 3.030 . 1 40 . 8 ASN HB3 H 3.030 . 1 41 . 8 ASN HD21 H 7.370 . 2 42 . 8 ASN HD22 H 6.760 . 2 43 . 9 VAL N N 119.200 . 1 44 . 9 VAL H H 7.600 . 1 45 . 9 VAL HA H 5.180 . 1 46 . 9 VAL HB H 1.880 . 1 47 . 9 VAL CA C 61.550 . 1 48 . 9 VAL CB C 34.300 . 1 49 . 9 VAL CG1 C 22.620 . 2 50 . 9 VAL CG2 C 22.480 . 2 51 . 9 VAL HG1 H 0.850 . 2 52 . 9 VAL HG2 H 0.780 . 2 53 . 10 ILE N N 121.480 . 1 54 . 10 ILE H H 9.000 . 1 55 . 10 ILE HA H 4.900 . 1 56 . 10 ILE HB H 1.640 . 1 57 . 10 ILE CA C 62.200 . 1 58 . 10 ILE CB C 42.880 . 1 59 . 10 ILE CG1 C 26.390 . 1 60 . 10 ILE CG2 C 19.000 . 1 61 . 10 ILE CD1 C 13.670 . 1 62 . 10 ILE HG12 H 1.270 . 1 63 . 10 ILE HG13 H 1.270 . 1 64 . 10 ILE HG2 H 0.760 . 1 65 . 10 ILE HD1 H 0.650 . 1 66 . 11 SER HA H 5.390 . 1 67 . 11 SER CB C 64.760 . 1 68 . 11 SER CA C 56.010 . 1 69 . 11 SER HB2 H 3.450 . 1 70 . 11 SER HB3 H 3.450 . 1 71 . 12 VAL N N 123.380 . 1 72 . 12 VAL H H 8.980 . 1 73 . 12 VAL HA H 4.330 . 1 74 . 12 VAL HB H 1.820 . 1 75 . 12 VAL CA C 61.050 . 1 76 . 12 VAL CB C 36.230 . 1 77 . 12 VAL CG1 C 22.100 . 1 78 . 12 VAL CG2 C 22.100 . 1 79 . 12 VAL HG1 H 0.880 . 2 80 . 12 VAL HG2 H 0.810 . 2 81 . 13 ARG N N 127.940 . 1 82 . 13 ARG H H 8.470 . 1 83 . 13 ARG HA H 5.400 . 1 84 . 13 ARG CA C 55.010 . 1 85 . 13 ARG CD C 43.990 . 1 86 . 13 ARG CB C 32.270 . 1 87 . 13 ARG CG C 28.540 . 1 88 . 13 ARG HD2 H 3.010 . 1 89 . 13 ARG HD3 H 3.010 . 1 90 . 13 ARG HB2 H 1.830 . 1 91 . 13 ARG HB3 H 1.830 . 1 92 . 13 ARG HG2 H 1.470 . 1 93 . 13 ARG HG3 H 1.470 . 1 94 . 14 LEU N N 126.770 . 1 95 . 14 LEU H H 9.190 . 1 96 . 14 LEU HA H 4.901 . 1 97 . 14 LEU HG H 1.630 . 1 98 . 14 LEU CA C 53.710 . 1 99 . 14 LEU CB C 47.490 . 1 100 . 14 LEU CG C 27.390 . 1 101 . 14 LEU HB2 H 1.470 . 1 102 . 14 LEU HB3 H 1.470 . 1 103 . 14 LEU CD1 C 26.490 . 1 104 . 14 LEU CD2 C 25.080 . 1 105 . 14 LEU HD2 H 0.950 . 1 106 . 14 LEU HD1 H 0.930 . 1 107 . 15 PHE N N 124.860 . 1 108 . 15 PHE H H 8.460 . 1 109 . 15 PHE HA H 4.540 . 1 110 . 15 PHE CA C 57.060 . 1 111 . 15 PHE CB C 41.070 . 1 112 . 15 PHE HE2 H 7.010 . 1 113 . 15 PHE HE1 H 7.010 . 1 114 . 15 PHE HD2 H 6.130 . 1 115 . 15 PHE HD1 H 6.130 . 1 116 . 15 PHE HB3 H 2.910 . 2 117 . 15 PHE HB2 H 2.610 . 2 118 . 16 LYS N N 125.850 . 1 119 . 16 LYS H H 7.760 . 1 120 . 16 LYS HA H 3.690 . 1 121 . 16 LYS CA C 56.810 . 1 122 . 16 LYS CB C 32.890 . 1 123 . 16 LYS HB2 H 1.720 . 1 124 . 16 LYS HB3 H 1.720 . 1 125 . 17 ARG N N 128.210 . 1 126 . 17 ARG H H 7.400 . 1 127 . 17 ARG HA H 4.210 . 1 128 . 17 ARG CA C 56.810 . 1 129 . 17 ARG CD C 43.530 . 1 130 . 17 ARG CB C 32.130 . 1 131 . 17 ARG CG C 27.220 . 1 132 . 17 ARG HD2 H 3.280 . 1 133 . 17 ARG HD3 H 3.280 . 1 134 . 17 ARG HB3 H 2.000 . 2 135 . 17 ARG HB2 H 1.800 . 2 136 . 17 ARG HG2 H 1.770 . 2 137 . 17 ARG HG3 H 1.670 . 2 138 . 18 LYS N N 124.050 . 1 139 . 18 LYS H H 9.230 . 1 140 . 18 LYS HA H 3.930 . 1 141 . 18 LYS CA C 60.150 . 1 142 . 18 LYS CE C 42.570 . 1 143 . 18 LYS CB C 33.010 . 1 144 . 18 LYS CD C 29.880 . 1 145 . 18 LYS CG C 25.520 . 1 146 . 18 LYS HE2 H 2.960 . 1 147 . 18 LYS HE3 H 2.960 . 1 148 . 18 LYS HB2 H 1.870 . 1 149 . 18 LYS HB3 H 1.870 . 1 150 . 18 LYS HD2 H 1.690 . 1 151 . 18 LYS HD3 H 1.690 . 1 152 . 18 LYS HG2 H 1.440 . 1 153 . 18 LYS HG3 H 1.440 . 1 154 . 19 VAL N N 117.620 . 1 155 . 19 VAL H H 8.040 . 1 156 . 19 VAL HA H 4.100 . 1 157 . 19 VAL HB H 2.050 . 1 158 . 19 VAL CA C 62.520 . 1 159 . 19 VAL CB C 32.030 . 1 160 . 19 VAL CG2 C 22.170 . 2 161 . 19 VAL CG1 C 21.230 . 2 162 . 19 VAL HG1 H 0.890 . 1 163 . 19 VAL HG2 H 0.890 . 1 164 . 20 GLY N N 114.930 . 1 165 . 20 GLY H H 8.600 . 1 166 . 20 GLY CA C 45.050 . 1 167 . 20 GLY HA2 H 4.340 . 2 168 . 20 GLY HA3 H 3.561 . 2 169 . 21 GLY N N 109.470 . 1 170 . 21 GLY H H 7.460 . 1 171 . 21 GLY CA C 47.410 . 1 172 . 21 GLY HA2 H 4.020 . 2 173 . 21 GLY HA3 H 3.690 . 2 174 . 22 LEU N N 131.730 . 1 175 . 22 LEU H H 11.240 . 1 176 . 22 LEU HA H 4.220 . 1 177 . 22 LEU HG H 1.540 . 1 178 . 22 LEU CA C 56.850 . 1 179 . 22 LEU CB C 42.110 . 1 180 . 22 LEU CD1 C 26.340 . 1 181 . 22 LEU CD2 C 23.330 . 1 182 . 22 LEU HD1 H 0.740 . 1 183 . 22 LEU HD2 H 0.670 . 1 184 . 23 GLY N N 105.970 . 1 185 . 23 GLY H H 8.850 . 1 186 . 23 GLY CA C 47.020 . 1 187 . 23 GLY HA2 H 4.250 . 2 188 . 23 GLY HA3 H 4.000 . 2 189 . 24 PHE N N 117.800 . 1 190 . 24 PHE H H 7.990 . 1 191 . 24 PHE HA H 5.190 . 1 192 . 24 PHE CA C 56.520 . 1 193 . 24 PHE CB C 41.390 . 1 194 . 24 PHE HE2 H 6.810 . 1 195 . 24 PHE HE1 H 6.810 . 1 196 . 24 PHE HD2 H 6.790 . 1 197 . 24 PHE HD1 H 6.790 . 1 198 . 24 PHE HB3 H 3.450 . 2 199 . 24 PHE HB2 H 3.020 . 2 200 . 25 LEU N N 119.590 . 1 201 . 25 LEU H H 8.710 . 1 202 . 25 LEU HA H 5.390 . 1 203 . 25 LEU HG H 1.490 . 1 204 . 25 LEU CA C 53.870 . 1 205 . 25 LEU CB C 43.590 . 1 206 . 25 LEU CG C 28.320 . 1 207 . 25 LEU HB2 H 1.690 . 1 208 . 25 LEU HB3 H 1.690 . 1 209 . 25 LEU CD1 C 25.710 . 1 210 . 25 LEU CD2 C 24.710 . 1 211 . 25 LEU HD1 H 0.820 . 1 212 . 25 LEU HD2 H 0.810 . 1 213 . 26 VAL N N 115.680 . 1 214 . 26 VAL H H 9.230 . 1 215 . 26 VAL HA H 5.490 . 1 216 . 26 VAL HB H 2.340 . 1 217 . 26 VAL CA C 58.830 . 1 218 . 26 VAL CB C 35.810 . 1 219 . 26 VAL CG1 C 24.150 . 1 220 . 26 VAL CG2 C 19.140 . 1 221 . 26 VAL HG2 H 0.980 . 1 222 . 26 VAL HG1 H 0.930 . 1 223 . 27 LYS N N 117.580 . 1 224 . 27 LYS H H 8.870 . 1 225 . 27 LYS HA H 5.110 . 1 226 . 27 LYS CA C 54.820 . 1 227 . 27 LYS CE C 42.810 . 1 228 . 27 LYS CB C 37.730 . 1 229 . 27 LYS CD C 30.430 . 1 230 . 27 LYS CG C 25.290 . 1 231 . 27 LYS HE2 H 2.830 . 2 232 . 27 LYS HB2 H 1.760 . 1 233 . 27 LYS HB3 H 1.760 . 1 234 . 27 LYS HD2 H 1.570 . 1 235 . 27 LYS HD3 H 1.570 . 1 236 . 27 LYS HG3 H 1.430 . 2 237 . 27 LYS HG2 H 1.350 . 2 238 . 28 GLU N N 122.040 . 1 239 . 28 GLU H H 7.710 . 1 240 . 28 GLU HA H 4.490 . 1 241 . 28 GLU CA C 56.330 . 1 242 . 28 GLU CB C 30.730 . 1 243 . 28 GLU HG2 H 2.050 . 1 244 . 28 GLU HG3 H 2.050 . 1 245 . 28 GLU HB3 H 1.400 . 2 246 . 28 GLU HB2 H 0.580 . 2 247 . 29 ARG N N 126.610 . 1 248 . 29 ARG H H 8.650 . 1 249 . 29 ARG HA H 4.530 . 1 250 . 29 ARG CA C 55.410 . 1 251 . 29 ARG CB C 33.080 . 1 252 . 30 VAL N N 118.670 . 1 253 . 30 VAL H H 8.280 . 1 254 . 30 VAL HA H 4.010 . 1 255 . 30 VAL HB H 2.180 . 1 256 . 30 VAL CA C 64.050 . 1 257 . 30 VAL CB C 31.740 . 1 258 . 30 VAL CG1 C 21.550 . 1 259 . 30 VAL CG2 C 20.990 . 1 260 . 30 VAL HG2 H 0.980 . 1 261 . 30 VAL HG1 H 0.960 . 1 262 . 31 SER N N 114.960 . 1 263 . 31 SER H H 7.390 . 1 264 . 31 SER HA H 4.520 . 1 265 . 31 SER CB C 64.970 . 1 266 . 31 SER CA C 57.070 . 1 267 . 31 SER HB2 H 3.790 . 1 268 . 31 SER HB3 H 3.790 . 1 269 . 32 LYS N N 117.860 . 1 270 . 32 LYS H H 8.050 . 1 271 . 32 LYS HA H 4.087 . 1 272 . 32 LYS CA C 55.260 . 1 273 . 32 LYS CB C 33.640 . 1 274 . 32 LYS HB2 H 1.680 . 1 275 . 32 LYS HB3 H 1.680 . 1 276 . 32 LYS HG2 H 1.530 . 1 277 . 32 LYS HG3 H 1.530 . 1 278 . 33 PRO HA H 4.850 . 1 279 . 33 PRO CA C 61.700 . 1 280 . 33 PRO CD C 50.600 . 1 281 . 33 PRO CB C 33.700 . 1 282 . 33 PRO CG C 25.200 . 1 283 . 33 PRO HD2 H 3.520 . 1 284 . 33 PRO HD3 H 3.520 . 1 285 . 33 PRO HB3 H 2.460 . 2 286 . 33 PRO HB2 H 2.130 . 2 287 . 33 PRO HG3 H 1.940 . 2 288 . 33 PRO HG2 H 1.840 . 2 289 . 34 PRO HA H 4.910 . 1 290 . 34 PRO CA C 66.370 . 1 291 . 34 PRO CB C 33.980 . 1 292 . 34 PRO HD3 H 3.880 . 2 293 . 34 PRO HD2 H 3.650 . 2 294 . 34 PRO HB3 H 2.470 . 2 295 . 34 PRO HB2 H 2.240 . 2 296 . 35 VAL N N 118.460 . 1 297 . 35 VAL H H 8.300 . 1 298 . 35 VAL HA H 4.820 . 1 299 . 35 VAL HB H 2.200 . 1 300 . 35 VAL CA C 62.850 . 1 301 . 35 VAL CB C 33.880 . 1 302 . 35 VAL CG1 C 23.360 . 1 303 . 35 VAL CG2 C 23.360 . 1 304 . 35 VAL HG1 H 0.870 . 1 305 . 35 VAL HG2 H 0.870 . 1 306 . 36 ILE N N 126.680 . 1 307 . 36 ILE H H 8.670 . 1 308 . 36 ILE HA H 4.980 . 1 309 . 36 ILE HB H 1.340 . 1 310 . 36 ILE CA C 58.530 . 1 311 . 36 ILE CB C 43.500 . 1 312 . 36 ILE CG2 C 16.770 . 1 313 . 36 ILE CD1 C 15.240 . 1 314 . 36 ILE HD1 H 0.830 . 1 315 . 36 ILE HG2 H 0.800 . 1 316 . 37 ILE N N 125.390 . 1 317 . 37 ILE H H 8.780 . 1 318 . 37 ILE HA H 4.210 . 1 319 . 37 ILE HB H 1.810 . 1 320 . 37 ILE CA C 63.300 . 1 321 . 37 ILE CB C 37.780 . 1 322 . 37 ILE CG1 C 28.440 . 1 323 . 37 ILE CG2 C 17.340 . 1 324 . 37 ILE CD1 C 13.500 . 1 325 . 37 ILE HD1 H -0.120 . 1 326 . 37 ILE HG2 H 0.500 . 1 327 . 37 ILE HG12 H 1.390 . 2 328 . 37 ILE HG13 H 0.340 . 2 329 . 38 SER N N 126.830 . 1 330 . 38 SER H H 9.570 . 1 331 . 38 SER HA H 4.460 . 1 332 . 38 SER CB C 65.320 . 1 333 . 38 SER CA C 59.590 . 1 334 . 38 SER HB2 H 3.760 . 2 335 . 38 SER HB3 H 3.460 . 2 336 . 39 ASP N N 116.560 . 1 337 . 39 ASP H H 7.630 . 1 338 . 39 ASP HA H 4.780 . 1 339 . 39 ASP CA C 54.250 . 1 340 . 39 ASP CB C 45.570 . 1 341 . 39 ASP HB2 H 2.570 . 2 342 . 39 ASP HB3 H 2.430 . 2 343 . 40 LEU N N 120.710 . 1 344 . 40 LEU H H 9.010 . 1 345 . 40 LEU HA H 4.740 . 1 346 . 40 LEU HG H 1.640 . 1 347 . 40 LEU CA C 54.270 . 1 348 . 40 LEU CB C 43.760 . 1 349 . 40 LEU CG C 28.750 . 1 350 . 40 LEU HB2 H 1.850 . 2 351 . 40 LEU HB3 H 1.400 . 2 352 . 40 LEU CD1 C 25.830 . 1 353 . 40 LEU CD2 C 24.580 . 1 354 . 40 LEU HD1 H 0.830 . 1 355 . 40 LEU HD2 H 0.620 . 1 356 . 41 ILE N N 121.870 . 1 357 . 41 ILE H H 7.570 . 1 358 . 41 ILE HA H 4.070 . 1 359 . 41 ILE HB H 1.600 . 1 360 . 41 ILE CA C 60.460 . 1 361 . 41 ILE CB C 38.110 . 1 362 . 41 ILE CG1 C 28.020 . 1 363 . 41 ILE CG2 C 17.280 . 1 364 . 41 ILE CD1 C 11.950 . 1 365 . 41 ILE HG13 H 1.340 . 2 366 . 41 ILE HG12 H 1.050 . 2 367 . 41 ILE HG2 H 0.870 . 1 368 . 41 ILE HD1 H 0.750 . 1 369 . 42 ARG N N 133.010 . 1 370 . 42 ARG H H 9.060 . 1 371 . 42 ARG HA H 4.210 . 1 372 . 42 ARG CA C 58.280 . 1 373 . 42 ARG CD C 43.530 . 1 374 . 42 ARG CB C 29.590 . 1 375 . 42 ARG CG C 27.300 . 1 376 . 42 ARG HD2 H 3.280 . 1 377 . 42 ARG HD3 H 3.280 . 1 378 . 42 ARG HB2 H 1.820 . 1 379 . 42 ARG HB3 H 1.820 . 1 380 . 42 ARG HG2 H 1.670 . 1 381 . 42 ARG HG3 H 1.670 . 1 382 . 43 GLY N N 116.820 . 1 383 . 43 GLY H H 9.780 . 1 384 . 43 GLY CA C 45.770 . 1 385 . 43 GLY HA2 H 4.210 . 2 386 . 43 GLY HA3 H 3.760 . 2 387 . 44 GLY N N 106.870 . 1 388 . 44 GLY H H 7.900 . 1 389 . 44 GLY CA C 45.420 . 1 390 . 44 GLY HA2 H 4.260 . 2 391 . 44 GLY HA3 H 3.930 . 2 392 . 45 ALA N N 121.840 . 1 393 . 45 ALA H H 9.380 . 1 394 . 45 ALA HA H 4.080 . 1 395 . 45 ALA CA C 55.930 . 1 396 . 45 ALA CB C 18.600 . 1 397 . 45 ALA HB H 1.670 . 1 398 . 46 ALA N N 120.140 . 1 399 . 46 ALA H H 8.180 . 1 400 . 46 ALA HA H 4.059 . 1 401 . 46 ALA CA C 55.940 . 1 402 . 46 ALA CB C 20.020 . 1 403 . 46 ALA HB H 1.520 . 1 404 . 47 GLU N N 125.610 . 1 405 . 47 GLU H H 10.130 . 1 406 . 47 GLU HA H 3.890 . 1 407 . 47 GLU CA C 60.680 . 1 408 . 47 GLU CG C 30.490 . 1 409 . 47 GLU CB C 30.360 . 1 410 . 47 GLU HG2 H 2.280 . 1 411 . 47 GLU HG3 H 2.280 . 1 412 . 47 GLU HB2 H 2.130 . 1 413 . 47 GLU HB3 H 2.130 . 1 414 . 48 GLN N N 117.710 . 1 415 . 48 GLN H H 8.420 . 1 416 . 48 GLN HA H 4.040 . 1 417 . 48 GLN CA C 59.160 . 1 418 . 48 GLN CG C 35.120 . 1 419 . 48 GLN CB C 28.600 . 1 420 . 48 GLN NE2 N 113.300 . 1 421 . 48 GLN HG2 H 2.590 . 2 422 . 48 GLN HG3 H 2.390 . 2 423 . 48 GLN HB2 H 2.120 . 1 424 . 48 GLN HB3 H 2.120 . 1 425 . 48 GLN HE22 H 7.640 . 2 426 . 48 GLN HE21 H 6.760 . 2 427 . 49 SER N N 113.260 . 1 428 . 49 SER H H 7.840 . 1 429 . 49 SER HA H 4.260 . 1 430 . 49 SER CB C 64.710 . 1 431 . 49 SER CA C 61.490 . 1 432 . 49 SER HB2 H 4.020 . 1 433 . 49 SER HB3 H 4.020 . 1 434 . 50 GLY N N 108.750 . 1 435 . 50 GLY H H 7.290 . 1 436 . 50 GLY CA C 46.970 . 1 437 . 50 GLY HA2 H 4.210 . 2 438 . 50 GLY HA3 H 4.000 . 2 439 . 51 LEU N N 118.800 . 1 440 . 51 LEU H H 7.950 . 1 441 . 51 LEU HA H 4.310 . 1 442 . 51 LEU HG H 1.720 . 1 443 . 51 LEU CA C 55.240 . 1 444 . 51 LEU CB C 44.600 . 1 445 . 51 LEU CG C 26.690 . 1 446 . 51 LEU HB3 H 1.710 . 2 447 . 51 LEU HB2 H 1.460 . 2 448 . 51 LEU CD1 C 26.470 . 2 449 . 51 LEU CD2 C 23.440 . 2 450 . 51 LEU HD1 H 0.970 . 2 451 . 51 LEU HD2 H 0.670 . 2 452 . 52 ILE N N 118.220 . 1 453 . 52 ILE H H 7.440 . 1 454 . 52 ILE HA H 3.960 . 1 455 . 52 ILE HB H 1.238 . 1 456 . 52 ILE CA C 60.250 . 1 457 . 52 ILE CB C 40.720 . 1 458 . 52 ILE CG1 C 27.840 . 1 459 . 52 ILE CG2 C 18.390 . 1 460 . 52 ILE CD1 C 14.430 . 1 461 . 52 ILE HG12 H 1.440 . 2 462 . 52 ILE HG13 H 0.930 . 2 463 . 52 ILE HD1 H 0.690 . 1 464 . 52 ILE HG2 H 0.540 . 1 465 . 53 GLN N N 126.870 . 1 466 . 53 GLN H H 8.900 . 1 467 . 53 GLN HA H 4.500 . 1 468 . 53 GLN CA C 54.020 . 1 469 . 53 GLN CB C 32.770 . 1 470 . 53 GLN CG C 32.410 . 1 471 . 53 GLN NE2 N 110.100 . 1 472 . 53 GLN HG3 H 2.100 . 2 473 . 53 GLN HG2 H 1.920 . 2 474 . 53 GLN HB3 H 1.850 . 2 475 . 53 GLN HB2 H 1.670 . 2 476 . 53 GLN HE22 H 7.140 . 2 477 . 53 GLN HE21 H 6.320 . 2 478 . 54 ALA N N 123.390 . 1 479 . 54 ALA H H 8.460 . 1 480 . 54 ALA HA H 3.640 . 1 481 . 54 ALA CA C 54.000 . 1 482 . 54 ALA CB C 18.140 . 1 483 . 54 ALA HB H 1.190 . 1 484 . 55 GLY N N 113.580 . 1 485 . 55 GLY H H 9.160 . 1 486 . 55 GLY CA C 44.700 . 1 487 . 55 GLY HA2 H 4.400 . 2 488 . 55 GLY HA3 H 3.370 . 2 489 . 56 ASP N N 122.040 . 1 490 . 56 ASP H H 7.590 . 1 491 . 56 ASP HA H 4.720 . 1 492 . 56 ASP CA C 55.790 . 1 493 . 56 ASP CB C 42.330 . 1 494 . 56 ASP HB3 H 2.460 . 2 495 . 56 ASP HB2 H 2.100 . 2 496 . 57 ILE N N 121.230 . 1 497 . 57 ILE H H 8.720 . 1 498 . 57 ILE HA H 4.520 . 1 499 . 57 ILE HB H 1.800 . 1 500 . 57 ILE CA C 60.620 . 1 501 . 57 ILE CB C 41.500 . 1 502 . 57 ILE CG1 C 26.900 . 1 503 . 57 ILE CG2 C 18.490 . 1 504 . 57 ILE CD1 C 14.340 . 1 505 . 57 ILE HG12 H 1.220 . 1 506 . 57 ILE HG13 H 1.220 . 1 507 . 57 ILE HD1 H 0.850 . 1 508 . 57 ILE HG2 H 0.810 . 1 509 . 58 ILE N N 123.630 . 1 510 . 58 ILE H H 7.160 . 1 511 . 58 ILE HA H 4.170 . 1 512 . 58 ILE HB H 1.620 . 1 513 . 58 ILE CA C 62.530 . 1 514 . 58 ILE CB C 38.200 . 1 515 . 58 ILE CG2 C 19.740 . 1 516 . 58 ILE CD1 C 14.870 . 1 517 . 58 ILE HG2 H 0.770 . 1 518 . 58 ILE HD1 H 0.750 . 1 519 . 59 LEU N N 126.070 . 1 520 . 59 LEU H H 9.300 . 1 521 . 59 LEU HA H 4.370 . 1 522 . 59 LEU HG H 1.640 . 1 523 . 59 LEU CA C 56.150 . 1 524 . 59 LEU CB C 42.900 . 1 525 . 59 LEU CG C 27.200 . 1 526 . 59 LEU HB2 H 1.510 . 2 527 . 59 LEU HB3 H 1.420 . 2 528 . 59 LEU CD2 C 26.750 . 2 529 . 59 LEU CD1 C 23.300 . 2 530 . 59 LEU HD2 H 0.860 . 2 531 . 59 LEU HD1 H 0.750 . 2 532 . 60 ALA N N 120.400 . 1 533 . 60 ALA H H 7.980 . 1 534 . 60 ALA HA H 4.920 . 1 535 . 60 ALA CA C 52.830 . 1 536 . 60 ALA CB C 22.680 . 1 537 . 60 ALA HB H 1.180 . 1 538 . 61 VAL N N 118.560 . 1 539 . 61 VAL H H 8.130 . 1 540 . 61 VAL HA H 4.600 . 1 541 . 61 VAL HB H 1.780 . 1 542 . 61 VAL CA C 60.390 . 1 543 . 61 VAL CB C 34.510 . 1 544 . 61 VAL CG1 C 21.460 . 1 545 . 61 VAL CG2 C 21.460 . 1 546 . 61 VAL HG1 H 0.810 . 1 547 . 61 VAL HG2 H 0.810 . 1 548 . 62 ASN N N 128.170 . 1 549 . 62 ASN H H 9.900 . 1 550 . 62 ASN HA H 4.300 . 1 551 . 62 ASN CA C 55.300 . 1 552 . 62 ASN CB C 37.240 . 1 553 . 62 ASN ND2 N 113.300 . 1 554 . 62 ASN HB2 H 3.050 . 1 555 . 62 ASN HB3 H 3.050 . 1 556 . 62 ASN HD22 H 7.800 . 2 557 . 62 ASN HD21 H 7.090 . 2 558 . 63 ASP N N 116.140 . 1 559 . 63 ASP H H 8.880 . 1 560 . 63 ASP HA H 4.350 . 1 561 . 63 ASP CA C 55.470 . 1 562 . 63 ASP CB C 40.520 . 1 563 . 63 ASP HB3 H 2.970 . 2 564 . 63 ASP HB2 H 2.770 . 2 565 . 64 ARG N N 123.360 . 1 566 . 64 ARG H H 8.460 . 1 567 . 64 ARG HA H 4.880 . 1 568 . 64 ARG CA C 53.011 . 1 569 . 64 ARG CD C 44.020 . 1 570 . 64 ARG CB C 31.180 . 1 571 . 64 ARG CG C 27.780 . 1 572 . 64 ARG HD2 H 3.130 . 1 573 . 64 ARG HD3 H 3.130 . 1 574 . 64 ARG HB2 H 1.840 . 1 575 . 64 ARG HB3 H 1.840 . 1 576 . 64 ARG HG2 H 1.700 . 2 577 . 64 ARG HG3 H 1.620 . 2 578 . 65 PRO HA H 4.750 . 1 579 . 65 PRO CA C 62.840 . 1 580 . 65 PRO CD C 51.800 . 1 581 . 65 PRO CB C 33.150 . 1 582 . 65 PRO HD3 H 4.140 . 2 583 . 65 PRO HD2 H 3.900 . 2 584 . 65 PRO HB3 H 2.450 . 2 585 . 65 PRO HB2 H 2.100 . 2 586 . 66 LEU N N 121.750 . 1 587 . 66 LEU H H 8.750 . 1 588 . 66 LEU HA H 4.600 . 1 589 . 66 LEU HG H 1.570 . 1 590 . 66 LEU CA C 54.320 . 1 591 . 66 LEU CB C 43.200 . 1 592 . 66 LEU CG C 28.570 . 1 593 . 66 LEU HB3 H 1.710 . 2 594 . 66 LEU HB2 H 1.460 . 2 595 . 66 LEU CD1 C 25.860 . 2 596 . 66 LEU CD2 C 23.660 . 2 597 . 66 LEU HD2 H 0.770 . 2 598 . 66 LEU HD1 H 0.760 . 2 599 . 67 VAL N N 113.510 . 1 600 . 67 VAL H H 7.070 . 1 601 . 67 VAL HA H 3.770 . 1 602 . 67 VAL HB H 2.280 . 1 603 . 67 VAL CA C 66.220 . 1 604 . 67 VAL CB C 32.640 . 1 605 . 67 VAL CG1 C 22.260 . 1 606 . 67 VAL CG2 C 21.100 . 1 607 . 67 VAL HG1 H 1.080 . 1 608 . 67 VAL HG2 H 1.040 . 1 609 . 68 ASP N N 117.800 . 1 610 . 68 ASP H H 8.560 . 1 611 . 68 ASP HA H 4.940 . 1 612 . 68 ASP CA C 54.260 . 1 613 . 68 ASP CB C 41.940 . 1 614 . 68 ASP HB2 H 2.830 . 2 615 . 68 ASP HB3 H 2.450 . 2 616 . 69 LEU N N 120.760 . 1 617 . 69 LEU H H 7.180 . 1 618 . 69 LEU HA H 4.560 . 1 619 . 69 LEU HG H 1.700 . 1 620 . 69 LEU CA C 54.440 . 1 621 . 69 LEU CB C 44.410 . 1 622 . 69 LEU CG C 27.640 . 1 623 . 69 LEU HB2 H 1.670 . 1 624 . 69 LEU HB3 H 1.670 . 1 625 . 69 LEU CD1 C 26.470 . 2 626 . 69 LEU CD2 C 23.110 . 2 627 . 69 LEU HD2 H 0.820 . 2 628 . 69 LEU HD1 H 0.810 . 2 629 . 70 SER N N 114.390 . 1 630 . 70 SER H H 8.250 . 1 631 . 70 SER HA H 4.580 . 1 632 . 70 SER CB C 65.310 . 1 633 . 70 SER CA C 57.620 . 1 634 . 70 SER HB2 H 4.400 . 2 635 . 70 SER HB3 H 4.080 . 2 636 . 71 TYR N N 122.870 . 1 637 . 71 TYR H H 9.310 . 1 638 . 71 TYR HA H 3.830 . 1 639 . 71 TYR CA C 63.710 . 1 640 . 71 TYR CB C 39.210 . 1 641 . 71 TYR HD2 H 6.980 . 1 642 . 71 TYR HD1 H 6.980 . 1 643 . 71 TYR HE2 H 6.520 . 1 644 . 71 TYR HE1 H 6.520 . 1 645 . 71 TYR HB3 H 3.140 . 2 646 . 71 TYR HB2 H 2.930 . 2 647 . 72 ASP N N 116.330 . 1 648 . 72 ASP H H 8.610 . 1 649 . 72 ASP HA H 4.120 . 1 650 . 72 ASP CA C 58.050 . 1 651 . 72 ASP CB C 40.780 . 1 652 . 72 ASP HB2 H 2.640 . 2 653 . 72 ASP HB3 H 2.520 . 2 654 . 73 SER N N 116.820 . 1 655 . 73 SER H H 7.900 . 1 656 . 73 SER HA H 4.260 . 1 657 . 73 SER CB C 63.460 . 1 658 . 73 SER CA C 62.070 . 1 659 . 73 SER HB2 H 3.930 . 1 660 . 73 SER HB3 H 3.930 . 1 661 . 74 ALA N N 126.570 . 1 662 . 74 ALA H H 8.710 . 1 663 . 74 ALA HA H 3.870 . 1 664 . 74 ALA CA C 55.500 . 1 665 . 74 ALA CB C 19.080 . 1 666 . 74 ALA HB H 1.340 . 1 667 . 75 LEU N N 119.720 . 1 668 . 75 LEU H H 8.570 . 1 669 . 75 LEU HA H 3.720 . 1 670 . 75 LEU HG H 1.230 . 1 671 . 75 LEU CA C 57.730 . 1 672 . 75 LEU CB C 41.150 . 1 673 . 75 LEU CG C 27.360 . 1 674 . 75 LEU HB2 H 1.430 . 2 675 . 75 LEU HB3 H 1.230 . 2 676 . 75 LEU CD1 C 24.500 . 1 677 . 75 LEU CD2 C 24.500 . 1 678 . 75 LEU HD1 H 0.530 . 1 679 . 75 LEU HD2 H 0.530 . 1 680 . 76 GLU N N 118.480 . 1 681 . 76 GLU H H 7.420 . 1 682 . 76 GLU HA H 3.930 . 1 683 . 76 GLU CA C 59.810 . 1 684 . 76 GLU CG C 36.620 . 1 685 . 76 GLU CB C 29.640 . 1 686 . 76 GLU HG2 H 2.370 . 2 687 . 76 GLU HG3 H 2.290 . 2 688 . 76 GLU HB2 H 2.130 . 1 689 . 76 GLU HB3 H 2.130 . 1 690 . 77 VAL N N 120.760 . 1 691 . 77 VAL H H 7.520 . 1 692 . 77 VAL HA H 3.579 . 1 693 . 77 VAL HB H 2.260 . 1 694 . 77 VAL CA C 66.530 . 1 695 . 77 VAL CB C 31.500 . 1 696 . 77 VAL CG1 C 22.580 . 2 697 . 77 VAL CG2 C 21.830 . 2 698 . 77 VAL HG1 H 0.950 . 2 699 . 77 VAL HG2 H 0.790 . 2 700 . 78 LEU N N 118.840 . 1 701 . 78 LEU H H 7.800 . 1 702 . 78 LEU HA H 3.810 . 1 703 . 78 LEU HG H 1.240 . 1 704 . 78 LEU CA C 58.420 . 1 705 . 78 LEU CB C 43.150 . 1 706 . 78 LEU HB2 H 1.960 . 1 707 . 78 LEU HB3 H 1.960 . 1 708 . 78 LEU CD1 C 26.430 . 1 709 . 78 LEU CD2 C 26.430 . 1 710 . 78 LEU HD1 H 0.840 . 1 711 . 78 LEU HD2 H 0.840 . 1 712 . 79 ARG N N 117.790 . 1 713 . 79 ARG NE N 85.100 . 1 714 . 79 ARG H H 8.790 . 1 715 . 79 ARG HE H 6.930 . 1 716 . 79 ARG HA H 4.060 . 1 717 . 79 ARG CA C 59.230 . 1 718 . 79 ARG CD C 44.000 . 1 719 . 79 ARG CB C 31.000 . 1 720 . 79 ARG CG C 29.500 . 1 721 . 79 ARG HD2 H 3.090 . 1 722 . 79 ARG HD3 H 3.090 . 1 723 . 79 ARG HB2 H 1.800 . 1 724 . 79 ARG HB3 H 1.800 . 1 725 . 79 ARG HG3 H 1.790 . 2 726 . 79 ARG HG2 H 1.640 . 2 727 . 80 GLY N N 105.770 . 1 728 . 80 GLY H H 7.670 . 1 729 . 80 GLY CA C 45.840 . 1 730 . 80 GLY HA2 H 3.970 . 2 731 . 80 GLY HA3 H 3.690 . 2 732 . 81 ILE N N 120.840 . 1 733 . 81 ILE H H 6.680 . 1 734 . 81 ILE HA H 3.740 . 1 735 . 81 ILE HB H 1.360 . 1 736 . 81 ILE CA C 61.230 . 1 737 . 81 ILE CB C 38.580 . 1 738 . 81 ILE CG1 C 27.630 . 1 739 . 81 ILE CG2 C 18.010 . 1 740 . 81 ILE CD1 C 14.120 . 1 741 . 81 ILE HG12 H 1.690 . 2 742 . 81 ILE HG13 H 1.290 . 2 743 . 81 ILE HD1 H 0.900 . 1 744 . 81 ILE HG2 H 0.810 . 1 745 . 82 ALA N N 133.280 . 1 746 . 82 ALA H H 8.670 . 1 747 . 82 ALA HA H 4.120 . 1 748 . 82 ALA CA C 53.340 . 1 749 . 82 ALA CB C 19.150 . 1 750 . 82 ALA HB H 1.360 . 1 751 . 83 SER N N 116.760 . 1 752 . 83 SER H H 8.420 . 1 753 . 83 SER HA H 3.700 . 1 754 . 83 SER CB C 64.220 . 1 755 . 83 SER CA C 60.170 . 1 756 . 83 SER HB2 H 3.500 . 1 757 . 83 SER HB3 H 3.500 . 1 758 . 84 GLU N N 116.530 . 1 759 . 84 GLU H H 8.380 . 1 760 . 84 GLU HA H 3.180 . 1 761 . 84 GLU CA C 57.720 . 1 762 . 84 GLU CB C 26.620 . 1 763 . 84 GLU HB2 H 2.190 . 2 764 . 84 GLU HB3 H 2.090 . 2 765 . 85 THR N N 106.460 . 1 766 . 85 THR H H 6.520 . 1 767 . 85 THR HA H 4.520 . 1 768 . 85 THR HB H 4.060 . 1 769 . 85 THR CB C 73.010 . 1 770 . 85 THR CA C 60.270 . 1 771 . 85 THR CG2 C 22.110 . 1 772 . 85 THR HG2 H 1.070 . 1 773 . 86 HIS N N 118.380 . 1 774 . 86 HIS H H 8.480 . 1 775 . 86 HIS HA H 5.280 . 1 776 . 86 HIS CA C 57.920 . 1 777 . 86 HIS CB C 31.960 . 1 778 . 86 HIS HD2 H 6.920 . 1 779 . 86 HIS HB3 H 3.000 . 2 780 . 86 HIS HB2 H 2.850 . 2 781 . 87 VAL N N 123.450 . 1 782 . 87 VAL H H 9.480 . 1 783 . 87 VAL HA H 4.750 . 1 784 . 87 VAL HB H 1.950 . 1 785 . 87 VAL CA C 59.780 . 1 786 . 87 VAL CB C 35.390 . 1 787 . 87 VAL CG2 C 23.060 . 2 788 . 87 VAL CG1 C 21.690 . 2 789 . 87 VAL HG2 H 0.910 . 2 790 . 87 VAL HG1 H 0.893 . 2 791 . 88 VAL N N 125.600 . 1 792 . 88 VAL H H 8.280 . 1 793 . 88 VAL HA H 4.780 . 1 794 . 88 VAL HB H 1.990 . 1 795 . 88 VAL CA C 61.870 . 1 796 . 88 VAL CB C 33.340 . 1 797 . 88 VAL CG1 C 21.850 . 2 798 . 88 VAL CG2 C 21.600 . 2 799 . 88 VAL HG2 H 0.890 . 2 800 . 88 VAL HG1 H 0.770 . 2 801 . 89 LEU N N 129.410 . 1 802 . 89 LEU H H 9.370 . 1 803 . 89 LEU HA H 5.030 . 1 804 . 89 LEU HG H 1.690 . 1 805 . 89 LEU CA C 53.610 . 1 806 . 89 LEU CB C 44.700 . 1 807 . 89 LEU CG C 27.630 . 1 808 . 89 LEU HB2 H 1.280 . 1 809 . 89 LEU HB3 H 1.280 . 1 810 . 89 LEU CD1 C 27.330 . 1 811 . 89 LEU CD2 C 25.670 . 1 812 . 89 LEU HD1 H 0.920 . 1 813 . 89 LEU HD2 H 0.910 . 1 814 . 90 ILE N N 122.690 . 1 815 . 90 ILE H H 8.140 . 1 816 . 90 ILE HA H 4.830 . 1 817 . 90 ILE HB H 1.750 . 1 818 . 90 ILE CA C 60.540 . 1 819 . 90 ILE CB C 37.130 . 1 820 . 90 ILE CG1 C 27.220 . 1 821 . 90 ILE CG2 C 18.560 . 1 822 . 90 ILE CD1 C 11.890 . 1 823 . 90 ILE HG12 H 1.470 . 2 824 . 90 ILE HG13 H 1.180 . 2 825 . 90 ILE HG2 H 0.810 . 1 826 . 90 ILE HD1 H 0.710 . 1 827 . 91 LEU N N 127.920 . 1 828 . 91 LEU H H 9.240 . 1 829 . 91 LEU HA H 5.360 . 1 830 . 91 LEU HG H 1.470 . 1 831 . 91 LEU CA C 53.190 . 1 832 . 91 LEU CB C 45.580 . 1 833 . 91 LEU CG C 27.220 . 1 834 . 91 LEU HB2 H 1.180 . 1 835 . 91 LEU HB3 H 1.180 . 1 836 . 91 LEU CD2 C 27.010 . 2 837 . 91 LEU CD1 C 26.770 . 2 838 . 91 LEU HD2 H 0.730 . 2 839 . 91 LEU HD1 H 0.680 . 2 840 . 92 ARG N N 121.820 . 1 841 . 92 ARG NE N 85.700 . 1 842 . 92 ARG H H 9.140 . 1 843 . 92 ARG HE H 7.280 . 1 844 . 92 ARG HA H 5.120 . 1 845 . 92 ARG CA C 54.590 . 1 846 . 92 ARG CD C 44.840 . 1 847 . 92 ARG CB C 34.110 . 1 848 . 92 ARG HD2 H 3.220 . 1 849 . 92 ARG HD3 H 3.220 . 1 850 . 93 GLY N N 111.900 . 1 851 . 93 GLY H H 8.570 . 1 852 . 93 GLY CA C 44.920 . 1 853 . 93 GLY HA2 H 4.580 . 2 854 . 93 GLY HA3 H 3.570 . 2 855 . 94 PRO HA H 4.480 . 1 856 . 94 PRO CA C 63.100 . 1 857 . 94 PRO CB C 32.580 . 1 858 . 95 GLU N N 121.530 . 1 859 . 95 GLU H H 8.470 . 1 860 . 95 GLU HA H 4.260 . 1 861 . 95 GLU CA C 57.670 . 1 862 . 95 GLU CG C 36.830 . 1 863 . 95 GLU CB C 30.470 . 1 864 . 95 GLU HG2 H 2.370 . 1 865 . 95 GLU HG3 H 2.370 . 1 866 . 95 GLU HB2 H 1.990 . 1 867 . 95 GLU HB3 H 1.990 . 1 868 . 96 GLY N N 110.470 . 1 869 . 96 GLY H H 8.940 . 1 870 . 96 GLY CA C 45.370 . 1 871 . 96 GLY HA2 H 4.210 . 2 872 . 96 GLY HA3 H 3.560 . 2 873 . 97 PHE N N 118.340 . 1 874 . 97 PHE H H 7.670 . 1 875 . 97 PHE HA H 5.050 . 1 876 . 97 PHE CA C 56.850 . 1 877 . 97 PHE CB C 43.370 . 1 878 . 97 PHE HE2 H 7.300 . 1 879 . 97 PHE HE1 H 7.300 . 1 880 . 97 PHE HD2 H 6.850 . 1 881 . 97 PHE HD1 H 6.850 . 1 882 . 97 PHE HB2 H 2.910 . 2 883 . 97 PHE HB3 H 2.730 . 2 884 . 98 THR N N 115.580 . 1 885 . 98 THR H H 9.470 . 1 886 . 98 THR HA H 5.060 . 1 887 . 98 THR HB H 4.170 . 1 888 . 98 THR CB C 70.780 . 1 889 . 98 THR CA C 59.940 . 1 890 . 98 THR CG2 C 21.340 . 1 891 . 98 THR HG2 H 1.270 . 1 892 . 99 THR N N 122.330 . 1 893 . 99 THR H H 8.590 . 1 894 . 99 THR HA H 5.610 . 1 895 . 99 THR HB H 3.860 . 1 896 . 99 THR CB C 72.280 . 1 897 . 99 THR CA C 61.470 . 1 898 . 99 THR CG2 C 20.420 . 1 899 . 99 THR HG2 H 0.970 . 1 900 . 100 HIS N N 120.860 . 1 901 . 100 HIS H H 8.650 . 1 902 . 100 HIS HA H 4.860 . 1 903 . 100 HIS CA C 55.780 . 1 904 . 100 HIS CB C 31.960 . 1 905 . 100 HIS HB3 H 3.400 . 2 906 . 100 HIS HB2 H 3.320 . 2 907 . 101 LEU N N 119.830 . 1 908 . 101 LEU H H 8.870 . 1 909 . 101 LEU HA H 5.410 . 1 910 . 102 GLU N N 120.510 . 1 911 . 102 GLU H H 8.780 . 1 912 . 103 THR N N 121.700 . 1 913 . 103 THR H H 9.110 . 1 914 . 103 THR HA H 5.140 . 1 915 . 103 THR HB H 3.830 . 1 916 . 103 THR CB C 70.900 . 1 917 . 103 THR CA C 61.910 . 1 918 . 103 THR CG2 C 22.520 . 1 919 . 103 THR HG2 H 0.850 . 1 920 . 104 THR N N 120.850 . 1 921 . 104 THR H H 8.770 . 1 922 . 104 THR HA H 4.670 . 1 923 . 104 THR HB H 4.150 . 1 924 . 104 THR CB C 71.370 . 1 925 . 104 THR CA C 59.900 . 1 926 . 104 THR CG2 C 21.220 . 1 927 . 104 THR HG2 H 1.150 . 1 928 . 105 PHE N N 119.240 . 1 929 . 105 PHE H H 8.420 . 1 930 . 105 PHE HA H 5.275 . 1 931 . 105 PHE CA C 57.380 . 1 932 . 105 PHE CB C 42.450 . 1 933 . 105 PHE HE2 H 7.290 . 1 934 . 105 PHE HE1 H 7.290 . 1 935 . 105 PHE HD2 H 7.150 . 1 936 . 105 PHE HD1 H 7.150 . 1 937 . 105 PHE HB2 H 2.870 . 1 938 . 105 PHE HB3 H 2.870 . 1 939 . 106 THR N N 113.720 . 1 940 . 106 THR H H 8.610 . 1 941 . 106 THR HA H 4.580 . 1 942 . 106 THR CB C 70.940 . 1 943 . 106 THR CA C 61.560 . 1 944 . 106 THR CG2 C 21.750 . 1 945 . 106 THR HG2 H 1.280 . 1 946 . 107 GLY N N 108.950 . 1 947 . 107 GLY H H 8.820 . 1 948 . 107 GLY CA C 47.390 . 1 949 . 107 GLY HA2 H 4.050 . 2 950 . 107 GLY HA3 H 3.920 . 2 951 . 108 ASP N N 118.020 . 1 952 . 108 ASP H H 7.900 . 1 953 . 108 ASP HA H 4.720 . 1 954 . 108 ASP CA C 53.550 . 1 955 . 108 ASP CB C 41.040 . 1 956 . 108 ASP HB3 H 2.910 . 2 957 . 108 ASP HB2 H 2.630 . 2 958 . 109 GLY N N 108.300 . 1 959 . 109 GLY H H 8.190 . 1 960 . 109 GLY CA C 45.890 . 1 961 . 109 GLY HA2 H 4.260 . 2 962 . 109 GLY HA3 H 3.640 . 2 963 . 110 THR N N 119.090 . 1 964 . 110 THR H H 7.980 . 1 965 . 110 THR HA H 4.590 . 1 966 . 110 THR HB H 4.300 . 1 967 . 110 THR CB C 69.630 . 1 968 . 110 THR CA C 61.530 . 1 969 . 110 THR CG2 C 22.220 . 1 970 . 110 THR HG2 H 1.300 . 1 971 . 111 PRO HA H 4.600 . 1 972 . 111 PRO CA C 62.840 . 1 973 . 111 PRO CD C 51.600 . 1 974 . 111 PRO CB C 32.750 . 1 975 . 111 PRO HD3 H 4.110 . 2 976 . 111 PRO HD2 H 3.850 . 2 977 . 111 PRO HG2 H 1.850 . 1 978 . 111 PRO HG3 H 1.850 . 1 979 . 111 PRO HB3 H 2.140 . 2 980 . 111 PRO HB2 H 1.720 . 2 981 . 112 LYS N N 124.020 . 1 982 . 112 LYS H H 8.790 . 1 983 . 112 LYS HA H 4.520 . 1 984 . 112 LYS CA C 55.790 . 1 985 . 112 LYS CE C 42.780 . 1 986 . 112 LYS CB C 35.480 . 1 987 . 112 LYS CD C 29.660 . 1 988 . 112 LYS CG C 25.060 . 1 989 . 112 LYS HE2 H 2.870 . 1 990 . 112 LYS HE3 H 2.870 . 1 991 . 112 LYS HB2 H 1.580 . 1 992 . 112 LYS HB3 H 1.580 . 1 993 . 112 LYS HD2 H 1.580 . 1 994 . 112 LYS HD3 H 1.580 . 1 995 . 112 LYS HG3 H 1.310 . 2 996 . 112 LYS HG2 H 1.200 . 2 997 . 113 THR N N 124.000 . 1 998 . 113 THR H H 8.670 . 1 999 . 113 THR HA H 5.100 . 1 1000 . 113 THR HB H 3.900 . 1 1001 . 113 THR CB C 70.220 . 1 1002 . 113 THR CA C 62.890 . 1 1003 . 113 THR CG2 C 23.900 . 1 1004 . 113 THR HG2 H 1.220 . 1 1005 . 114 ILE N N 122.430 . 1 1006 . 114 ILE H H 9.100 . 1 1007 . 114 ILE HA H 4.580 . 1 1008 . 114 ILE HB H 1.830 . 1 1009 . 114 ILE CA C 59.480 . 1 1010 . 114 ILE CB C 42.450 . 1 1011 . 114 ILE CG1 C 26.830 . 1 1012 . 114 ILE CG2 C 18.470 . 1 1013 . 114 ILE CD1 C 14.180 . 1 1014 . 114 ILE HG13 H 1.260 . 2 1015 . 114 ILE HG12 H 1.020 . 2 1016 . 114 ILE HG2 H 0.840 . 1 1017 . 114 ILE HD1 H 0.750 . 1 1018 . 115 ARG N N 123.190 . 1 1019 . 115 ARG H H 8.630 . 1 1020 . 115 ARG HA H 4.770 . 1 1021 . 115 ARG CA C 55.160 . 1 1022 . 115 ARG CB C 32.970 . 1 1023 . 115 ARG HB2 H 1.790 . 1 1024 . 115 ARG HB3 H 1.790 . 1 1025 . 115 ARG HG3 H 1.330 . 2 1026 . 115 ARG HG2 H 1.190 . 2 1027 . 116 VAL N N 129.370 . 1 1028 . 116 VAL H H 8.730 . 1 1029 . 116 VAL HA H 4.160 . 1 1030 . 116 VAL HB H 1.010 . 1 1031 . 116 VAL CA C 62.090 . 1 1032 . 116 VAL CB C 33.930 . 1 1033 . 116 VAL CG1 C 21.450 . 1 1034 . 116 VAL CG2 C 20.520 . 1 1035 . 116 VAL HG1 H 0.830 . 1 1036 . 116 VAL HG2 H 0.640 . 1 1037 . 117 THR N N 126.680 . 1 1038 . 117 THR H H 8.710 . 1 1039 . 117 THR HA H 5.360 . 1 1040 . 117 THR HB H 3.810 . 1 1041 . 117 THR CB C 71.790 . 1 1042 . 117 THR CA C 62.350 . 1 1043 . 117 THR CG2 C 23.030 . 1 1044 . 117 THR HG2 H 1.000 . 1 1045 . 118 GLN N N 125.770 . 1 1046 . 118 GLN H H 9.010 . 1 1047 . 118 GLN HA H 5.214 . 1 1048 . 118 GLN CA C 53.138 . 1 1049 . 118 GLN CG C 34.040 . 1 1050 . 118 GLN CB C 32.220 . 1 1051 . 118 GLN NE2 N 112.300 . 1 1052 . 118 GLN HG2 H 2.350 . 1 1053 . 118 GLN HG3 H 2.350 . 1 1054 . 118 GLN HB2 H 2.140 . 2 1055 . 118 GLN HB3 H 1.960 . 2 1056 . 118 GLN HE22 H 7.430 . 2 1057 . 118 GLN HE21 H 6.870 . 2 1058 . 119 PRO HA H 4.400 . 1 1059 . 119 PRO CA C 63.450 . 1 1060 . 119 PRO CD C 51.300 . 1 1061 . 119 PRO CB C 32.380 . 1 1062 . 119 PRO HD3 H 4.000 . 2 1063 . 119 PRO HD2 H 3.810 . 2 1064 . 119 PRO HG2 H 1.960 . 1 1065 . 119 PRO HG3 H 1.960 . 1 1066 . 119 PRO HB3 H 2.260 . 2 1067 . 119 PRO HB2 H 1.870 . 2 1068 . 120 LEU N N 123.040 . 1 1069 . 120 LEU H H 7.780 . 1 1070 . 120 LEU HA H 4.220 . 1 1071 . 120 LEU HG H 1.290 . 1 1072 . 120 LEU CA C 55.710 . 1 1073 . 120 LEU CB C 43.070 . 1 1074 . 120 LEU CG C 27.680 . 1 1075 . 120 LEU HB2 H 1.420 . 2 1076 . 120 LEU HB3 H 1.310 . 2 1077 . 120 LEU CD2 C 25.510 . 2 1078 . 120 LEU CD1 C 24.110 . 2 1079 . 120 LEU HD1 H 0.820 . 2 1080 . 120 LEU HD2 H 0.780 . 2 1081 . 121 GLY N N 109.860 . 1 1082 . 121 GLY H H 8.140 . 1 1083 . 121 GLY CA C 44.800 . 1 1084 . 121 GLY HA2 H 4.140 . 2 1085 . 121 GLY HA3 H 3.950 . 2 1086 . 122 PRO HA H 4.700 . 1 1087 . 122 PRO CA C 61.900 . 1 1088 . 122 PRO CD C 50.100 . 1 1089 . 122 PRO CB C 31.500 . 1 1090 . 122 PRO CG C 27.700 . 1 1091 . 122 PRO HD2 H 3.580 . 1 1092 . 122 PRO HD3 H 3.580 . 1 1093 . 122 PRO HG2 H 2.020 . 1 1094 . 122 PRO HG3 H 2.020 . 1 1095 . 122 PRO HB2 H 1.930 . 2 1096 . 122 PRO HB3 H 2.330 . 2 1097 . 123 PRO HA H 4.506 . 1 1098 . 123 PRO CA C 63.490 . 1 1099 . 123 PRO CD C 50.870 . 1 1100 . 123 PRO CB C 32.370 . 1 1101 . 123 PRO CG C 27.920 . 1 1102 . 123 PRO HD3 H 3.800 . 2 1103 . 123 PRO HD2 H 3.650 . 2 1104 . 123 PRO HG2 H 2.020 . 1 1105 . 123 PRO HG3 H 2.020 . 1 1106 . 123 PRO HB2 H 2.290 . 2 1107 . 123 PRO HB3 H 1.940 . 2 1108 . 124 THR N N 114.860 . 1 1109 . 124 THR H H 8.100 . 1 1110 . 124 THR HA H 4.320 . 1 1111 . 124 THR HB H 4.170 . 1 1112 . 124 THR CB C 70.470 . 1 1113 . 124 THR CA C 62.060 . 1 1114 . 124 THR CG2 C 22.310 . 1 1115 . 124 THR HG2 H 1.200 . 1 1116 . 125 LYS N N 124.050 . 1 1117 . 125 LYS H H 8.240 . 1 1118 . 125 LYS HA H 4.360 . 1 1119 . 125 LYS CA C 56.350 . 1 1120 . 125 LYS CE C 42.810 . 1 1121 . 125 LYS CB C 33.950 . 1 1122 . 125 LYS CD C 29.630 . 1 1123 . 125 LYS CG C 25.290 . 1 1124 . 125 LYS HE2 H 2.990 . 1 1125 . 125 LYS HE3 H 2.990 . 1 1126 . 125 LYS HB2 H 1.820 . 2 1127 . 125 LYS HB3 H 1.740 . 2 1128 . 125 LYS HD2 H 1.570 . 1 1129 . 125 LYS HD3 H 1.570 . 1 1130 . 125 LYS HG2 H 1.400 . 1 1131 . 125 LYS HG3 H 1.400 . 1 1132 . 126 ALA N N 127.290 . 1 1133 . 126 ALA H H 8.350 . 1 1134 . 126 ALA HA H 4.390 . 1 1135 . 126 ALA CA C 52.960 . 1 1136 . 126 ALA CB C 19.700 . 1 1137 . 126 ALA HB H 1.360 . 1 1138 . 127 VAL N N 123.610 . 1 1139 . 127 VAL H H 7.690 . 1 1140 . 127 VAL HA H 4.040 . 1 1141 . 127 VAL HB H 2.060 . 1 1142 . 127 VAL CA C 63.860 . 1 1143 . 127 VAL CB C 33.940 . 1 1144 . 127 VAL CG2 C 22.170 . 2 1145 . 127 VAL CG1 C 20.620 . 2 1146 . 127 VAL HG2 H 0.890 . 2 1147 . 127 VAL HG1 H 0.870 . 2 stop_ save_ save_shift_set_2 _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 melR _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 VAL HA H 3.900 . 1 2 . 1 VAL HB H 2.280 . 1 3 . 1 VAL HG1 H 1.060 . 1 4 . 1 VAL HG2 H 1.060 . 1 5 . 2 VAL HA H 4.210 . 1 6 . 2 VAL HB H 2.080 . 1 7 . 2 VAL HG1 H 0.990 . 1 8 . 2 VAL HG2 H 0.990 . 1 9 . 3 LYS HA H 4.410 . 1 10 . 3 LYS HE2 H 3.050 . 1 11 . 3 LYS HE3 H 3.050 . 1 12 . 3 LYS HB2 H 1.870 . 1 13 . 3 LYS HB3 H 1.870 . 1 14 . 3 LYS HD2 H 1.720 . 1 15 . 3 LYS HD3 H 1.720 . 1 16 . 3 LYS HG2 H 1.450 . 1 17 . 3 LYS HG3 H 1.450 . 1 18 . 4 VAL HA H 4.210 . 1 19 . 4 VAL HB H 2.080 . 1 20 . 4 VAL HG1 H 0.990 . 1 21 . 4 VAL HG2 H 0.990 . 1 22 . 5 ASP HA H 4.880 . 1 23 . 5 ASP HB2 H 2.630 . 1 24 . 5 ASP HB3 H 2.630 . 1 25 . 6 SER HA H 4.690 . 1 26 . 6 SER HB2 H 3.880 . 1 27 . 6 SER HB3 H 3.880 . 1 28 . 7 VAL HA H 4.170 . 1 29 . 7 VAL HB H 2.030 . 1 30 . 7 VAL HG1 H 0.880 . 1 31 . 7 VAL HG2 H 0.880 . 1 stop_ save_