data_6527 #Corrected using PDB structure: 2B95B # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 27 G HA 3.11 3.99 # 29 P HA 4.73 5.44 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 19 G C 180.77 170.77 # 96 E C 180.68 175.30 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 -0.10 -0.23 -0.11 -0.09 -0.26 # #bmr6527.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6527.str file): #HA CA CB CO N HN #N/A -0.16 -0.16 -0.11 -0.09 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.16 +/-0.17 +/-0.14 +/-0.35 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.828 0.966 0.995 0.696 0.854 0.641 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.161 0.762 0.805 0.681 1.650 0.328 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignments for km23 dimer ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ilangovan Udayar . . 2 Ding Wei . . 3 Groppe Jay C. . 4 Trbovich James A. . 5 Zuniga Jorge . . 6 Demeler Borries . . 7 Mulder Kathleen . . 8 Hinck Andrew P. . stop_ _BMRB_accession_number 6527 _BMRB_flat_file_name bmr6527.str _Entry_type new _Submission_date 2005-03-01 _Accession_date 2005-03-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 575 "13C chemical shifts" 442 "15N chemical shifts" 100 "coupling constants" 65 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structure and Dynamics of the Homodimeric Dynein Light Chain km23. ; _Citation_status published _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ilangovan Udayar . . 2 Ding Wei . . 3 Zhong Yan . . 4 Wilson Christina L. . 5 Groppe Jay C. . 6 Trbovich James T. . 7 Zuniga Jorge . . 8 Demeler Borries . . 9 Tang Qian . . 10 Gao Guofeng . . 11 Mulder Kathleen M. . 12 Hinck Andrew P. . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume 352 _Journal_issue 2 _Page_first 338 _Page_last 354 _Year 2005 loop_ _Keyword NMR Relaxation "Km23 structure" stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "Km23 homodimer" _Abbreviation_common "Km23 homodimer" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Homedimeric Km23 unit one" $Homedimeric_LC7_Dynein_Light_Chain_Km23 "Homedimeric Km23 unit two" $Homedimeric_LC7_Dynein_Light_Chain_Km23 stop_ _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_Homedimeric_LC7_Dynein_Light_Chain_Km23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Homedimeric Km23" _Name_variant . _Abbreviation_common . _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MAEVEETLKRLQSQKGVQGI IVVNTEGIPIKSTMDNPTTT QYASLMHSFILKARSTVRDI DPQNDLTFLRIRSKKNEIMV APDKDYFLIVIQNPTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 VAL 5 GLU 6 GLU 7 THR 8 LEU 9 LYS 10 ARG 11 LEU 12 GLN 13 SER 14 GLN 15 LYS 16 GLY 17 VAL 18 GLN 19 GLY 20 ILE 21 ILE 22 VAL 23 VAL 24 ASN 25 THR 26 GLU 27 GLY 28 ILE 29 PRO 30 ILE 31 LYS 32 SER 33 THR 34 MET 35 ASP 36 ASN 37 PRO 38 THR 39 THR 40 THR 41 GLN 42 TYR 43 ALA 44 SER 45 LEU 46 MET 47 HIS 48 SER 49 PHE 50 ILE 51 LEU 52 LYS 53 ALA 54 ARG 55 SER 56 THR 57 VAL 58 ARG 59 ASP 60 ILE 61 ASP 62 PRO 63 GLN 64 ASN 65 ASP 66 LEU 67 THR 68 PHE 69 LEU 70 ARG 71 ILE 72 ARG 73 SER 74 LYS 75 LYS 76 ASN 77 GLU 78 ILE 79 MET 80 VAL 81 ALA 82 PRO 83 ASP 84 LYS 85 ASP 86 TYR 87 PHE 88 LEU 89 ILE 90 VAL 91 ILE 92 GLN 93 ASN 94 PRO 95 THR 96 GLU stop_ _Sequence_homology_query_date 2005-09-22 _Sequence_homology_query_revised_last_date 2005-09-08 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 1TGQ "A Chain A, Solution Nmr Structure Of ProteinDynein Light Chain 2a, Cytoplasmic; NortheastStructural Genomics Consortium Target Hr2106" 100.00 96 100 100 2e-47 PDB 1Z09 "A Chain A, Solution Structure Of Km23" 100.00 96 100 100 2e-47 EMBL CAI21456.1 "DNCL2A [Homo sapiens]" 100.00 96 100 100 2e-47 EMBL CAI23308.1 "DNCL2A [Homo sapiens]" 100.00 96 100 100 2e-47 EMBL CAI21457.1 "DNCL2A [Homo sapiens]" 64.86 148 100 100 6e-47 EMBL CAI23309.1 "DNCL2A [Homo sapiens]" 64.86 148 100 100 6e-47 GenBank AAF29126.1 "HSPC162 [Homo sapiens]" 100.00 96 100 100 2e-47 GenBank AAH02481.1 "Cytoplasmic dynein light chain 2A,isoform a [Homo sapiens]" 100.00 96 100 100 2e-47 GenBank AAK18712.1 "dynein-associated protein HKM23 [Homosapiens]" 100.00 96 100 100 2e-47 GenBank AAK95342.1 "BITH [Homo sapiens]" 100.00 96 100 100 2e-47 GenBank AAL75951.1 "bithoraxoid-like protein [Homosapiens]" 100.00 96 100 100 2e-47 REF NP_808852.1 "cytoplasmic dynein light chain 2Aisoform b [Homo sapiens]" 152.38 63 100 100 3e-29 REF NP_054902.1 "cytoplasmic dynein light chain 2Aisoform a [Homo sapiens]" 100.00 96 100 100 2e-47 REF XP_514596.1 "PREDICTED: similar to Dynein lightchain 2A, cytoplasmic (Dynein-associated protein Km23)(Bithoraxoid-like protein) (BLP) (HSPC162) [Pantroglodytes]" 100.00 96 100 100 2e-47 SWISS-PROT Q9NP97 "DLC2A_HUMAN Dynein light chain 2A,cytoplasmic (Dynein-associated protein Km23)(Bithoraxoid-like protein) (BLP)" 100.00 96 100 100 2e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Homedimeric_LC7_Dynein_Light_Chain_Km23 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Homedimeric_LC7_Dynein_Light_Chain_Km23 "recombinant technology" ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Homedimeric_LC7_Dynein_Light_Chain_Km23 1 mM [U-15N] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Homedimeric_LC7_Dynein_Light_Chain_Km23 1 mM "[U-13 C; U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe save_ save_NMRView _Saveframe_category software _Name NMRView save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 315 0.2 K pH 6.0 0.05 pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "Homedimeric Km23 unit one" loop_ _Atom_shift_assign_ID _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 4.33 . 2 2 1 MET HB2 H 2.00 . 1 3 1 MET HB3 H 2.00 . 1 4 1 MET HE H 1.94 . 1 5 1 MET C C 177.08 . 1 6 1 MET CA C 56.44 . 1 7 1 MET CB C 31.50 . 1 8 1 MET CG C 32.10 . 1 9 1 MET CE C 16.74 . 1 10 2 ALA H H 8.12 . 1 11 2 ALA HA H 4.14 . 1 12 2 ALA HB H 1.44 . 1 13 2 ALA C C 179.80 . 1 14 2 ALA CA C 54.81 . 1 15 2 ALA CB C 18.23 . 1 16 2 ALA N N 122.84 . 1 17 3 GLU H H 8.14 . 1 18 3 GLU HA H 4.15 . 1 19 3 GLU HB2 H 2.13 . 1 20 3 GLU HB3 H 2.13 . 1 21 3 GLU HG2 H 2.35 . 1 22 3 GLU HG3 H 2.35 . 1 23 3 GLU C C 179.01 . 1 24 3 GLU CA C 58.85 . 1 25 3 GLU CB C 29.17 . 1 26 3 GLU CG C 36.41 . 1 27 3 GLU N N 118.24 . 1 28 4 VAL H H 7.80 . 1 29 4 VAL HA H 3.67 . 1 30 4 VAL HB H 2.11 . 2 31 4 VAL HG1 H 0.69 . 2 32 4 VAL HG2 H 0.74 . 2 33 4 VAL C C 177.32 . 1 34 4 VAL CA C 65.56 . 1 35 4 VAL CB C 31.43 . 1 36 4 VAL CG1 C 21.34 . 2 37 4 VAL CG2 C 22.39 . 2 38 4 VAL N N 120.55 . 1 39 5 GLU H H 8.15 . 1 40 5 GLU HA H 3.85 . 1 41 5 GLU HB2 H 2.08 . 2 42 5 GLU HB3 H 2.04 . 2 43 5 GLU HG2 H 2.32 . 2 44 5 GLU HG3 H 2.18 . 2 45 5 GLU C C 179.03 . 1 46 5 GLU CA C 59.82 . 1 47 5 GLU CB C 29.08 . 1 48 5 GLU CG C 36.48 . 1 49 5 GLU N N 119.41 . 1 50 6 GLU H H 7.86 . 1 51 6 GLU HA H 4.04 . 1 52 6 GLU HB2 H 2.11 . 1 53 6 GLU HB3 H 2.11 . 1 54 6 GLU HG2 H 2.33 . 1 55 6 GLU HG3 H 2.33 . 1 56 6 GLU C C 178.96 . 1 57 6 GLU CA C 59.21 . 1 58 6 GLU CB C 29.07 . 1 59 6 GLU CG C 35.78 . 1 60 6 GLU N N 119.14 . 1 61 7 THR H H 7.98 . 1 62 7 THR HA H 3.85 . 1 63 7 THR HB H 4.32 . 2 64 7 THR HG2 H 1.17 . 1 65 7 THR C C 175.85 . 1 66 7 THR CA C 66.74 . 1 67 7 THR CB C 68.30 . 1 68 7 THR CG2 C 21.85 . 1 69 7 THR N N 118.56 . 1 70 8 LEU H H 8.27 . 1 71 8 LEU HA H 3.77 . 1 72 8 LEU HB2 H 1.68 . 2 73 8 LEU HB3 H 1.58 . 2 74 8 LEU HG H 1.87 . 2 75 8 LEU HD1 H 0.69 . 2 76 8 LEU HD2 H 0.66 . 2 77 8 LEU C C 178.41 . 1 78 8 LEU CA C 58.97 . 1 79 8 LEU CB C 41.15 . 1 80 8 LEU CG C 27.84 . 1 81 8 LEU CD1 C 25.09 . 2 82 8 LEU CD2 C 24.14 . 2 83 8 LEU N N 121.50 . 1 84 9 LYS H H 7.76 . 1 85 9 LYS HA H 3.98 . 1 86 9 LYS HB2 H 1.88 . 1 87 9 LYS HB3 H 1.88 . 1 88 9 LYS HG2 H 1.57 . 2 89 9 LYS HG3 H 1.40 . 2 90 9 LYS HD2 H 1.66 . 1 91 9 LYS HD3 H 1.66 . 1 92 9 LYS HE2 H 2.92 . 1 93 9 LYS HE3 H 2.92 . 1 94 9 LYS C C 179.25 . 1 95 9 LYS CA C 59.39 . 1 96 9 LYS CB C 32.22 . 1 97 9 LYS CG C 25.07 . 1 98 9 LYS CD C 29.25 . 1 99 9 LYS CE C 41.94 . 1 100 9 LYS N N 117.99 . 1 101 10 ARG H H 7.73 . 1 102 10 ARG HA H 4.09 . 1 103 10 ARG HB2 H 1.95 . 1 104 10 ARG HB3 H 1.95 . 1 105 10 ARG HG2 H 1.75 . 1 106 10 ARG HG3 H 1.75 . 1 107 10 ARG HD2 H 3.21 . 1 108 10 ARG HD3 H 3.21 . 1 109 10 ARG C C 179.39 . 1 110 10 ARG CA C 58.88 . 1 111 10 ARG CB C 30.06 . 1 112 10 ARG CG C 27.41 . 1 113 10 ARG CD C 43.31 . 1 114 10 ARG N N 118.76 . 1 115 11 LEU H H 8.13 . 1 116 11 LEU HA H 4.10 . 1 117 11 LEU HB2 H 1.85 . 2 118 11 LEU HB3 H 1.33 . 2 119 11 LEU HG H 1.57 . 2 120 11 LEU HD1 H 0.82 . 2 121 11 LEU HD2 H 0.84 . 2 122 11 LEU C C 178.63 . 1 123 11 LEU CA C 57.25 . 1 124 11 LEU CB C 42.87 . 1 125 11 LEU CG C 26.47 . 1 126 11 LEU CD1 C 26.37 . 2 127 11 LEU CD2 C 22.63 . 2 128 11 LEU N N 119.79 . 1 129 12 GLN H H 8.16 . 1 130 12 GLN HA H 3.96 . 1 131 12 GLN HB2 H 2.09 . 2 132 12 GLN HB3 H 2.14 . 2 133 12 GLN HG2 H 2.39 . 2 134 12 GLN HG3 H 2.43 . 2 135 12 GLN HE21 H 7.21 . 2 136 12 GLN HE22 H 6.64 . 2 137 12 GLN C C 176.31 . 1 138 12 GLN CA C 58.08 . 1 139 12 GLN CB C 28.82 . 1 140 12 GLN CG C 34.45 . 1 141 12 GLN N N 115.74 . 1 142 12 GLN NE2 N 109.90 . 2 143 13 SER H H 7.36 . 1 144 13 SER HA H 4.46 . 1 145 13 SER HB2 H 3.97 . 1 146 13 SER HB3 H 3.97 . 1 147 13 SER C C 174.17 . 1 148 13 SER CA C 58.40 . 1 149 13 SER CB C 63.86 . 1 150 13 SER N N 111.47 . 1 151 14 GLN H H 7.47 . 1 152 14 GLN HA H 4.26 . 1 153 14 GLN HB2 H 2.12 . 1 154 14 GLN HB3 H 2.12 . 1 155 14 GLN HG2 H 2.40 . 2 156 14 GLN HG3 H 2.47 . 2 157 14 GLN HE21 H 7.27 . 2 158 14 GLN HE22 H 6.71 . 2 159 14 GLN C C 175.86 . 1 160 14 GLN CA C 55.45 . 1 161 14 GLN CB C 29.02 . 1 162 14 GLN CG C 33.96 . 1 163 14 GLN N N 122.16 . 1 164 14 GLN NE2 N 111.11 . 2 165 15 LYS H H 8.44 . 1 166 15 LYS HA H 4.12 . 1 167 15 LYS HB2 H 1.79 . 1 168 15 LYS HB3 H 1.79 . 1 169 15 LYS HG2 H 1.44 . 1 170 15 LYS HG3 H 1.50 . 1 171 15 LYS HE2 H 2.99 . 1 172 15 LYS C C 177.65 . 1 173 15 LYS CA C 57.61 . 1 174 15 LYS CB C 32.30 . 1 175 15 LYS CG C 24.62 . 1 176 15 LYS CD C 29.00 . 1 177 15 LYS CE C 42.02 . 1 178 15 LYS N N 124.57 . 1 179 16 GLY H H 8.72 . 1 180 16 GLY HA2 H 3.77 . 2 181 16 GLY HA3 H 4.25 . 2 182 16 GLY C C 174.42 . 1 183 16 GLY CA C 45.63 . 1 184 16 GLY N N 111.33 . 1 185 17 VAL H H 7.53 . 1 186 17 VAL HA H 3.84 . 1 187 17 VAL HB H 2.16 . 1 188 17 VAL HG1 H 0.81 . 2 189 17 VAL HG2 H 0.91 . 2 190 17 VAL C C 176.07 . 1 191 17 VAL CA C 64.64 . 1 192 17 VAL CB C 31.73 . 1 193 17 VAL CG1 C 21.64 . 2 194 17 VAL CG2 C 22.77 . 2 195 17 VAL N N 120.86 . 1 196 18 GLN H H 9.47 . 1 197 18 GLN HA H 4.39 . 1 198 18 GLN HB2 H 2.02 . 1 199 18 GLN HB3 H 1.64 . 1 200 18 GLN HG2 H 2.31 . 1 201 18 GLN HG3 H 2.31 . 1 202 18 GLN HE21 H 7.29 . 2 203 18 GLN HE22 H 6.67 . 2 204 18 GLN C C 176.68 . 1 205 18 GLN CA C 56.12 . 1 206 18 GLN CB C 29.75 . 1 207 18 GLN CG C 33.39 . 1 208 18 GLN N N 128.06 . 1 209 18 GLN NE2 N 109.70 . 2 210 19 GLY H H 7.73 . 1 211 19 GLY HA2 H 3.98 . 1 212 19 GLY HA3 H 3.98 . 1 213 19 GLY C C 180.77 . 1 214 19 GLY CA C 45.59 . 1 215 19 GLY N N 105.65 . 1 216 20 ILE H H 8.09 . 1 217 20 ILE HA H 5.13 . 1 218 20 ILE HB H 1.55 . 2 219 20 ILE HG12 H 1.03 . 1 220 20 ILE HG13 H 1.49 . 1 221 20 ILE HG2 H 0.78 . 1 222 20 ILE HD1 H 0.83 . 1 223 20 ILE C C 174.07 . 1 224 20 ILE CA C 60.27 . 1 225 20 ILE CB C 42.50 . 1 226 20 ILE CG1 C 28.31 . 1 227 20 ILE CG2 C 19.28 . 1 228 20 ILE CD1 C 16.73 . 1 229 20 ILE N N 119.47 . 1 230 21 ILE H H 9.24 . 1 231 21 ILE HA H 4.64 . 1 232 21 ILE HB H 1.60 . 1 233 21 ILE HG12 H 1.47 . 1 234 21 ILE HG13 H 1.20 . 2 235 21 ILE HG2 H 0.93 . 1 236 21 ILE HD1 H 0.82 . 1 237 21 ILE C C 173.86 . 1 238 21 ILE CA C 60.36 . 1 239 21 ILE CB C 42.79 . 1 240 21 ILE CG1 C 26.89 . 1 241 21 ILE CG2 C 18.69 . 1 242 21 ILE CD1 C 16.23 . 1 243 21 ILE N N 124.58 . 1 244 22 VAL H H 8.91 . 1 245 22 VAL HA H 4.95 . 1 246 22 VAL HB H 1.85 . 1 247 22 VAL HG1 H 0.63 . 2 248 22 VAL HG2 H 0.74 . 2 249 22 VAL C C 175.78 . 1 250 22 VAL CA C 61.02 . 1 251 22 VAL CB C 32.87 . 1 252 22 VAL CG1 C 21.70 . 2 253 22 VAL CG2 C 21.02 . 2 254 22 VAL N N 126.27 . 1 255 23 VAL H H 8.91 . 1 256 23 VAL HA H 5.11 . 1 257 23 VAL HB H 1.60 . 2 258 23 VAL HG1 H 0.82 . 2 259 23 VAL HG2 H 0.93 . 2 260 23 VAL C C 174.92 . 1 261 23 VAL CA C 58.68 . 1 262 23 VAL CB C 34.77 . 1 263 23 VAL CG1 C 21.55 . 2 264 23 VAL CG2 C 21.14 . 2 265 23 VAL N N 122.96 . 1 266 24 ASN H H 8.38 . 1 267 24 ASN HA H 5.13 . 1 268 24 ASN HB2 H 3.96 . 2 269 24 ASN HB3 H 2.83 . 2 270 24 ASN HD21 H 7.74 . 2 271 24 ASN HD22 H 6.62 . 2 272 24 ASN C C 176.62 . 1 273 24 ASN CA C 51.37 . 1 274 24 ASN CB C 38.39 . 1 275 24 ASN N N 121.08 . 1 276 24 ASN ND2 N 110.91 . 2 277 25 THR H H 7.89 . 1 278 25 THR HA H 4.07 . 1 279 25 THR HB H 4.42 . 2 280 25 THR HG2 H 1.26 . 1 281 25 THR C C 175.53 . 1 282 25 THR CA C 65.42 . 1 283 25 THR CB C 68.62 . 1 284 25 THR CG2 C 22.05 . 1 285 25 THR N N 108.71 . 1 286 26 GLU H H 7.52 . 1 287 26 GLU HA H 4.40 . 1 288 26 GLU HB2 H 1.93 . 1 289 26 GLU HB3 H 1.93 . 1 290 26 GLU HG2 H 2.23 . 1 291 26 GLU HG3 H 2.23 . 1 292 26 GLU C C 175.85 . 1 293 26 GLU CA C 56.03 . 1 294 26 GLU CB C 29.80 . 1 295 26 GLU CG C 36.74 . 1 296 26 GLU N N 118.75 . 1 297 27 GLY H H 7.86 . 1 298 27 GLY HA2 H 3.43 . 2 299 27 GLY HA3 H 2.89 . 2 300 27 GLY C C 172.67 . 1 301 27 GLY CA C 44.77 . 1 302 27 GLY N N 107.41 . 1 303 28 ILE H H 7.64 . 1 304 28 ILE HA H 4.27 . 1 305 28 ILE HB H 1.80 . 2 306 28 ILE HG12 H 1.35 . 2 307 28 ILE HG13 H 1.19 . 2 308 28 ILE HG2 H 0.81 . 1 309 28 ILE HD1 H 0.74 . 1 310 28 ILE C C 175.05 . 1 311 28 ILE CA C 57.05 . 1 312 28 ILE CB C 38.09 . 1 313 28 ILE CG1 C 27.37 . 2 314 28 ILE CG2 C 16.12 . 2 315 28 ILE CD1 C 11.29 . 2 316 28 ILE N N 122.06 . 1 317 29 PRO HA H 4.78 . 2 318 29 PRO HB2 H 1.86 . 2 319 29 PRO HB3 H 1.63 . 2 320 29 PRO HG2 H 1.65 . 2 321 29 PRO HG3 H 2.22 . 2 322 29 PRO HD2 H 3.73 . 2 323 29 PRO HD3 H 3.90 . 2 324 29 PRO C C 175.80 . 1 325 29 PRO CA C 62.17 . 1 326 29 PRO CB C 30.75 . 1 327 29 PRO CG C 27.66 . 1 328 29 PRO CD C 50.63 . 1 329 30 ILE H H 8.95 . 1 330 30 ILE HA H 4.19 . 1 331 30 ILE HB H 1.70 . 1 332 30 ILE HG12 H 1.09 . 2 333 30 ILE HG13 H 1.20 . 2 334 30 ILE HG2 H 0.89 . 1 335 30 ILE HD1 H 0.66 . 1 336 30 ILE C C 176.11 . 1 337 30 ILE CA C 61.23 . 1 338 30 ILE CB C 39.07 . 1 339 30 ILE CG1 C 26.48 . 1 340 30 ILE CG2 C 17.97 . 1 341 30 ILE CD1 C 12.73 . 1 342 30 ILE N N 123.29 . 1 343 31 LYS H H 7.43 . 1 344 31 LYS HA H 4.49 . 1 345 31 LYS HB2 H 1.49 . 1 346 31 LYS HB3 H 1.57 . 1 347 31 LYS HG2 H 1.26 . 1 348 31 LYS HG3 H 1.26 . 1 349 31 LYS HD2 H 1.63 . 1 350 31 LYS HD3 H 1.63 . 1 351 31 LYS HE2 H 2.84 . 1 352 31 LYS HE3 H 2.84 . 1 353 31 LYS C C 174.25 . 1 354 31 LYS CA C 55.20 . 1 355 31 LYS CB C 36.27 . 1 356 31 LYS CG C 25.20 . 1 357 31 LYS CD C 28.54 . 1 358 31 LYS CE C 41.89 . 1 359 31 LYS N N 117.92 . 1 360 32 SER H H 8.47 . 1 361 32 SER HA H 5.44 . 1 362 32 SER HB2 H 3.86 . 2 363 32 SER HB3 H 3.64 . 2 364 32 SER C C 175.19 . 1 365 32 SER CA C 55.58 . 1 366 32 SER CB C 64.93 . 1 367 32 SER N N 115.73 . 1 368 33 THR H H 8.64 . 1 369 33 THR HA H 4.62 . 1 370 33 THR HB H 4.71 . 2 371 33 THR HG2 H 1.19 . 1 372 33 THR C C 174.25 . 1 373 33 THR CA C 61.69 . 1 374 33 THR CB C 68.62 . 1 375 33 THR CG2 C 21.74 . 1 376 33 THR N N 115.50 . 1 377 34 MET H H 8.51 . 1 378 34 MET HA H 4.75 . 1 379 34 MET HB2 H 2.18 . 1 380 34 MET HB3 H 1.74 . 1 381 34 MET HG2 H 2.32 . 1 382 34 MET HG3 H 2.32 . 1 383 34 MET HE H 1.78 . 1 384 34 MET C C 175.05 . 1 385 34 MET CA C 54.17 . 1 386 34 MET CB C 35.43 . 1 387 34 MET CG C 32.59 . 1 388 34 MET CE C 17.50 . 1 389 34 MET N N 121.42 . 1 390 35 ASP H H 8.41 . 1 391 35 ASP HA H 4.48 . 1 392 35 ASP HB2 H 2.81 . 2 393 35 ASP HB3 H 3.10 . 2 394 35 ASP C C 177.52 . 1 395 35 ASP CA C 53.65 . 1 396 35 ASP CB C 40.83 . 1 397 35 ASP N N 118.34 . 1 398 36 ASN HA H 4.61 . 1 399 36 ASN HB2 H 2.91 . 1 400 36 ASN HB3 H 2.97 . 1 401 36 ASN HD21 H 6.92 . 2 402 36 ASN HD22 H 7.62 . 2 403 36 ASN CA C 58.73 . 1 404 36 ASN CB C 36.35 . 1 405 36 ASN ND2 N 112.72 . 2 406 37 PRO HA H 4.32 . 2 407 37 PRO HB2 H 2.33 . 2 408 37 PRO HB3 H 2.21 . 2 409 37 PRO HG2 H 2.01 . 2 410 37 PRO HG3 H 2.21 . 2 411 37 PRO HD2 H 3.71 . 2 412 37 PRO HD3 H 3.98 . 2 413 37 PRO C C 179.57 . 1 414 37 PRO CA C 66.47 . 1 415 37 PRO CB C 30.66 . 1 416 37 PRO CG C 28.04 . 1 417 37 PRO CD C 49.93 . 1 418 38 THR H H 8.00 . 1 419 38 THR HA H 3.99 . 1 420 38 THR HB H 4.03 . 1 421 38 THR HG2 H 1.33 . 1 422 38 THR C C 176.22 . 1 423 38 THR CA C 66.95 . 1 424 38 THR CB C 67.78 . 1 425 38 THR CG2 C 21.89 . 1 426 38 THR N N 115.72 . 1 427 39 THR H H 8.38 . 1 428 39 THR HA H 3.75 . 1 429 39 THR HB H 4.48 . 2 430 39 THR HG2 H 1.22 . 1 431 39 THR C C 177.84 . 1 432 39 THR CA C 67.90 . 1 433 39 THR CB C 68.55 . 1 434 39 THR CG2 C 21.26 . 1 435 39 THR N N 118.79 . 1 436 40 THR H H 8.37 . 1 437 40 THR HA H 3.83 . 1 438 40 THR HB H 4.22 . 2 439 40 THR HG2 H 1.25 . 1 440 40 THR C C 176.39 . 1 441 40 THR CA C 66.74 . 1 442 40 THR CB C 68.67 . 1 443 40 THR CG2 C 21.38 . 1 444 40 THR N N 116.25 . 1 445 41 GLN H H 7.74 . 1 446 41 GLN HA H 4.12 . 1 447 41 GLN HB2 H 2.13 . 2 448 41 GLN HB3 H 2.16 . 2 449 41 GLN HG2 H 2.32 . 1 450 41 GLN HG3 H 2.32 . 1 451 41 GLN HE21 H 7.07 . 2 452 41 GLN HE22 H 6.60 . 2 453 41 GLN C C 177.83 . 1 454 41 GLN CA C 59.20 . 1 455 41 GLN CB C 28.64 . 1 456 41 GLN CG C 33.33 . 1 457 41 GLN N N 122.14 . 1 458 41 GLN NE2 N 110.14 . 2 459 42 TYR H H 8.39 . 1 460 42 TYR HA H 3.98 . 1 461 42 TYR HB2 H 3.00 . 2 462 42 TYR HB3 H 2.55 . 2 463 42 TYR HD1 H 6.99 . 1 464 42 TYR HD2 H 6.99 . 1 465 42 TYR HE1 H 6.57 . 1 466 42 TYR HE2 H 6.57 . 1 467 42 TYR C C 178.75 . 1 468 42 TYR CA C 62.95 . 1 469 42 TYR CB C 39.33 . 1 470 42 TYR CD1 C 131.46 . 1 471 42 TYR CD2 C 131.46 . 1 472 42 TYR CE1 C 117.97 . 1 473 42 TYR CE2 C 117.97 . 1 474 42 TYR N N 116.04 . 1 475 43 ALA H H 8.88 . 1 476 43 ALA HA H 3.87 . 1 477 43 ALA HB H 1.46 . 1 478 43 ALA C C 178.71 . 1 479 43 ALA CA C 56.54 . 1 480 43 ALA CB C 18.51 . 1 481 43 ALA N N 119.83 . 1 482 44 SER H H 7.84 . 1 483 44 SER HA H 4.36 . 1 484 44 SER HB2 H 4.03 . 1 485 44 SER HB3 H 4.03 . 1 486 44 SER C C 177.89 . 1 487 44 SER CA C 61.40 . 1 488 44 SER CB C 62.87 . 1 489 44 SER N N 110.79 . 1 490 45 LEU H H 7.89 . 1 491 45 LEU HA H 4.25 . 1 492 45 LEU HB2 H 1.78 . 2 493 45 LEU HB3 H 1.41 . 2 494 45 LEU HG H 1.74 . 2 495 45 LEU HD1 H 0.77 . 2 496 45 LEU HD2 H 0.88 . 2 497 45 LEU C C 180.28 . 1 498 45 LEU CA C 57.41 . 1 499 45 LEU CB C 42.56 . 1 500 45 LEU CG C 27.05 . 1 501 45 LEU CD1 C 25.77 . 2 502 45 LEU CD2 C 23.57 . 2 503 45 LEU N N 121.29 . 1 504 46 MET H H 8.81 . 1 505 46 MET HA H 4.71 . 1 506 46 MET HB2 H 2.44 . 1 507 46 MET HB3 H 2.44 . 1 508 46 MET HG2 H 2.77 . 1 509 46 MET HG3 H 2.71 . 1 510 46 MET HE H 1.75 . 1 511 46 MET C C 178.37 . 1 512 46 MET CA C 55.76 . 1 513 46 MET CB C 30.61 . 1 514 46 MET CG C 33.46 . 1 515 46 MET CE C 17.41 . 1 516 46 MET N N 115.07 . 1 517 47 HIS H H 8.43 . 1 518 47 HIS HA H 4.17 . 1 519 47 HIS HB2 H 3.34 . 1 520 47 HIS HB3 H 3.34 . 1 521 47 HIS HD2 H 7.12 . 2 522 47 HIS C C 176.23 . 1 523 47 HIS CA C 60.80 . 1 524 47 HIS CB C 30.86 . 1 525 47 HIS CD2 C 119.77 . 2 526 47 HIS N N 120.56 . 1 527 48 SER H H 7.56 . 1 528 48 SER HA H 3.94 . 1 529 48 SER HB2 H 4.59 . 1 530 48 SER HB3 H 4.59 . 1 531 48 SER C C 177.27 . 1 532 48 SER CA C 61.24 . 1 533 48 SER CB C 62.69 . 1 534 48 SER N N 110.22 . 1 535 49 PHE H H 7.70 . 1 536 49 PHE HA H 4.18 . 1 537 49 PHE HB2 H 3.40 . 2 538 49 PHE HB3 H 3.13 . 2 539 49 PHE HD1 H 7.00 . 1 540 49 PHE HD2 H 7.00 . 1 541 49 PHE HE1 H 6.84 . 1 542 49 PHE HE2 H 6.84 . 1 543 49 PHE HZ H 6.81 . 1 544 49 PHE C C 176.56 . 1 545 49 PHE CA C 60.80 . 1 546 49 PHE CB C 39.37 . 1 547 49 PHE CD1 C 130.81 . 1 548 49 PHE CD2 C 130.81 . 1 549 49 PHE CE1 C 130.09 . 1 550 49 PHE CE2 C 130.09 . 1 551 49 PHE CZ C 128.47 . 1 552 49 PHE N N 121.29 . 1 553 50 ILE H H 8.81 . 1 554 50 ILE HA H 3.20 . 1 555 50 ILE HB H 1.57 . 1 556 50 ILE HG12 H 0.62 . 2 557 50 ILE HG13 H 1.54 . 2 558 50 ILE HG2 H 0.15 . 1 559 50 ILE HD1 H 0.38 . 1 560 50 ILE C C 177.37 . 1 561 50 ILE CA C 65.01 . 1 562 50 ILE CB C 37.18 . 1 563 50 ILE CG1 C 29.70 . 1 564 50 ILE CG2 C 16.84 . 1 565 50 ILE CD1 C 13.76 . 1 566 50 ILE N N 120.64 . 1 567 51 LEU H H 7.61 . 1 568 51 LEU HA H 3.82 . 1 569 51 LEU HB2 H 1.39 . 2 570 51 LEU HB3 H 1.64 . 2 571 51 LEU HG H 1.40 . 2 572 51 LEU HD1 H 0.60 . 2 573 51 LEU HD2 H 0.73 . 2 574 51 LEU C C 180.24 . 1 575 51 LEU CA C 58.19 . 1 576 51 LEU CB C 40.94 . 1 577 51 LEU CG C 26.59 . 1 578 51 LEU CD1 C 24.62 . 2 579 51 LEU CD2 C 22.53 . 1 580 51 LEU N N 119.48 . 1 581 52 LYS H H 7.51 . 1 582 52 LYS HA H 4.20 . 1 583 52 LYS HB2 H 1.96 . 1 584 52 LYS HB3 H 1.96 . 1 585 52 LYS HG2 H 1.39 . 1 586 52 LYS HG3 H 1.39 . 1 587 52 LYS HD2 H 1.65 . 2 588 52 LYS HD3 H 1.71 . 2 589 52 LYS HE2 H 2.83 . 1 590 52 LYS HE3 H 2.83 . 1 591 52 LYS C C 179.11 . 1 592 52 LYS CA C 57.25 . 1 593 52 LYS CB C 31.49 . 1 594 52 LYS CG C 25.04 . 1 595 52 LYS CD C 28.25 . 1 596 52 LYS CE C 41.90 . 1 597 52 LYS N N 119.60 . 1 598 53 ALA H H 8.70 . 1 599 53 ALA HA H 3.43 . 1 600 53 ALA HB H 1.15 . 1 601 53 ALA C C 178.14 . 1 602 53 ALA CA C 55.15 . 1 603 53 ALA CB C 18.89 . 1 604 53 ALA N N 125.10 . 1 605 54 ARG H H 8.47 . 1 606 54 ARG HA H 3.74 . 1 607 54 ARG HB2 H 1.95 . 2 608 54 ARG HB3 H 1.76 . 2 609 54 ARG HG2 H 1.63 . 1 610 54 ARG HG3 H 1.63 . 1 611 54 ARG HD2 H 3.18 . 2 612 54 ARG HD3 H 3.13 . 2 613 54 ARG C C 178.04 . 1 614 54 ARG CA C 60.22 . 1 615 54 ARG CB C 30.40 . 1 616 54 ARG CG C 27.81 . 1 617 54 ARG CD C 44.06 . 1 618 54 ARG N N 117.04 . 1 619 55 SER H H 7.99 . 1 620 55 SER HA H 4.06 . 1 621 55 SER HB2 H 3.93 . 2 622 55 SER HB3 H 3.90 . 2 623 55 SER C C 175.66 . 1 624 55 SER CA C 61.50 . 1 625 55 SER CB C 62.54 . 1 626 55 SER N N 113.65 . 1 627 56 THR H H 7.88 . 1 628 56 THR HA H 3.79 . 1 629 56 THR HB H 3.93 . 2 630 56 THR HG2 H 0.84 . 1 631 56 THR C C 174.91 . 1 632 56 THR CA C 67.59 . 1 633 56 THR CB C 68.38 . 1 634 56 THR CG2 C 20.49 . 1 635 56 THR N N 118.53 . 1 636 57 VAL H H 7.43 . 1 637 57 VAL HA H 3.44 . 1 638 57 VAL HB H 2.07 . 2 639 57 VAL HG1 H 0.72 . 2 640 57 VAL HG2 H 0.85 . 2 641 57 VAL C C 178.21 . 1 642 57 VAL CA C 66.39 . 1 643 57 VAL CB C 31.32 . 1 644 57 VAL CG1 C 21.13 . 2 645 57 VAL CG2 C 22.03 . 2 646 57 VAL N N 116.27 . 1 647 58 ARG H H 7.59 . 1 648 58 ARG HA H 4.27 . 1 649 58 ARG HB2 H 1.78 . 2 650 58 ARG HB3 H 1.72 . 2 651 58 ARG HD2 H 3.16 . 1 652 58 ARG HD3 H 3.16 . 1 653 58 ARG C C 177.36 . 1 654 58 ARG CA C 57.92 . 1 655 58 ARG CB C 30.14 . 1 656 58 ARG CG C 27.87 . 1 657 58 ARG CD C 43.86 . 1 658 58 ARG N N 118.94 . 1 659 59 ASP H H 8.04 . 1 660 59 ASP HA H 4.35 . 1 661 59 ASP HB2 H 2.46 . 2 662 59 ASP HB3 H 2.75 . 2 663 59 ASP C C 178.32 . 1 664 59 ASP CA C 56.19 . 1 665 59 ASP CB C 40.60 . 1 666 59 ASP N N 119.70 . 1 667 60 ILE H H 7.05 . 1 668 60 ILE HA H 3.54 . 1 669 60 ILE HB H 1.57 . 1 670 60 ILE HG12 H 0.45 . 2 671 60 ILE HG13 H 1.57 . 2 672 60 ILE HG2 H 0.62 . 1 673 60 ILE HD1 H 0.31 . 1 674 60 ILE C C 176.10 . 1 675 60 ILE CA C 63.81 . 1 676 60 ILE CB C 38.49 . 1 677 60 ILE CG1 C 28.92 . 1 678 60 ILE CG2 C 17.09 . 1 679 60 ILE CD1 C 12.91 . 1 680 60 ILE N N 118.60 . 1 681 61 ASP H H 7.31 . 1 682 61 ASP HA H 4.87 . 1 683 61 ASP HB2 H 2.58 . 2 684 61 ASP HB3 H 2.71 . 2 685 61 ASP C C 176.11 . 1 686 61 ASP CA C 50.88 . 1 687 61 ASP CB C 43.02 . 1 688 61 ASP N N 116.57 . 1 689 62 PRO HA H 4.37 . 2 690 62 PRO HB2 H 2.22 . 2 691 62 PRO HB3 H 1.91 . 2 692 62 PRO HG2 H 1.96 . 1 693 62 PRO HG3 H 1.96 . 1 694 62 PRO HD2 H 3.88 . 2 695 62 PRO HD3 H 3.61 . 2 696 62 PRO C C 177.89 . 1 697 62 PRO CA C 64.25 . 1 698 62 PRO CB C 31.89 . 1 699 62 PRO CG C 26.68 . 1 700 62 PRO CD C 50.79 . 1 701 63 GLN H H 8.11 . 1 702 63 GLN HA H 4.40 . 1 703 63 GLN HB2 H 2.25 . 2 704 63 GLN HB3 H 1.88 . 2 705 63 GLN HG2 H 2.36 . 2 706 63 GLN HG3 H 2.31 . 2 707 63 GLN HE21 H 6.74 . 2 708 63 GLN HE22 H 7.48 . 2 709 63 GLN C C 175.32 . 1 710 63 GLN CA C 55.22 . 1 711 63 GLN CB C 28.61 . 1 712 63 GLN CG C 34.29 . 1 713 63 GLN N N 115.73 . 1 714 63 GLN NE2 N 111.91 . 2 715 64 ASN H H 8.15 . 1 716 64 ASN HA H 4.83 . 1 717 64 ASN HB2 H 2.95 . 1 718 64 ASN HB3 H 2.66 . 1 719 64 ASN HD21 H 7.51 . 2 720 64 ASN HD22 H 8.10 . 2 721 64 ASN C C 172.88 . 1 722 64 ASN CA C 50.25 . 1 723 64 ASN CB C 40.75 . 1 724 64 ASN N N 120.26 . 1 725 64 ASN ND2 N 111.07 . 2 726 65 ASP H H 7.83 . 1 727 65 ASP HA H 4.71 . 1 728 65 ASP HB2 H 2.57 . 1 729 65 ASP HB3 H 2.44 . 1 730 65 ASP C C 174.63 . 1 731 65 ASP CA C 53.07 . 1 732 65 ASP CB C 44.14 . 1 733 65 ASP N N 115.29 . 1 734 66 LEU H H 8.93 . 1 735 66 LEU HA H 4.12 . 1 736 66 LEU HB2 H 1.27 . 2 737 66 LEU HB3 H 1.72 . 2 738 66 LEU HG H 1.47 . 2 739 66 LEU HD1 H 0.85 . 2 740 66 LEU HD2 H 0.70 . 2 741 66 LEU C C 175.45 . 1 742 66 LEU CA C 55.44 . 1 743 66 LEU CB C 44.89 . 1 744 66 LEU CG C 26.97 . 1 745 66 LEU CD1 C 25.53 . 2 746 66 LEU CD2 C 25.84 . 2 747 66 LEU N N 122.80 . 1 748 67 THR H H 9.39 . 1 749 67 THR HA H 4.54 . 1 750 67 THR HB H 4.00 . 2 751 67 THR HG2 H 1.13 . 1 752 67 THR C C 174.75 . 1 753 67 THR CA C 63.11 . 1 754 67 THR CB C 69.29 . 1 755 67 THR CG2 C 22.38 . 1 756 67 THR N N 119.17 . 1 757 68 PHE H H 7.95 . 1 758 68 PHE HA H 4.99 . 1 759 68 PHE HB2 H 3.40 . 1 760 68 PHE HB3 H 3.09 . 1 761 68 PHE HD1 H 7.19 . 1 762 68 PHE HD2 H 7.19 . 1 763 68 PHE HE1 H 7.25 . 1 764 68 PHE HE2 H 7.25 . 1 765 68 PHE HZ H 7.32 . 1 766 68 PHE C C 172.83 . 1 767 68 PHE CA C 59.19 . 1 768 68 PHE CB C 42.22 . 1 769 68 PHE CD1 C 132.15 . 1 770 68 PHE CD2 C 132.15 . 1 771 68 PHE CE1 C 130.96 . 1 772 68 PHE CE2 C 130.96 . 1 773 68 PHE CZ C 129.87 . 1 774 68 PHE N N 117.35 . 1 775 69 LEU H H 8.58 . 1 776 69 LEU HA H 5.34 . 1 777 69 LEU HB2 H 1.62 . 2 778 69 LEU HB3 H 1.69 . 2 779 69 LEU HG H 1.70 . 2 780 69 LEU HD1 H 0.89 . 2 781 69 LEU HD2 H 0.84 . 2 782 69 LEU C C 173.98 . 1 783 69 LEU CA C 53.95 . 1 784 69 LEU CB C 46.99 . 1 785 69 LEU CG C 27.25 . 1 786 69 LEU CD1 C 25.57 . 1 787 69 LEU CD2 C 26.58 . 1 788 69 LEU N N 123.43 . 1 789 70 ARG H H 9.28 . 1 790 70 ARG HA H 5.46 . 1 791 70 ARG HB2 H 2.01 . 2 792 70 ARG HB3 H 1.84 . 2 793 70 ARG HG2 H 1.75 . 2 794 70 ARG HG3 H 1.58 . 2 795 70 ARG HD2 H 3.35 . 2 796 70 ARG HD3 H 3.19 . 2 797 70 ARG C C 174.71 . 1 798 70 ARG CA C 55.24 . 1 799 70 ARG CB C 34.68 . 1 800 70 ARG CG C 27.83 . 1 801 70 ARG CD C 43.91 . 1 802 70 ARG N N 122.92 . 1 803 71 ILE H H 9.58 . 1 804 71 ILE HA H 4.62 . 1 805 71 ILE HB H 1.88 . 1 806 71 ILE HG12 H 1.55 . 2 807 71 ILE HG13 H 0.88 . 2 808 71 ILE HG2 H 0.76 . 1 809 71 ILE HD1 H 0.62 . 1 810 71 ILE C C 174.16 . 1 811 71 ILE CA C 60.23 . 1 812 71 ILE CB C 40.72 . 1 813 71 ILE CG1 C 27.47 . 1 814 71 ILE CG2 C 17.60 . 1 815 71 ILE CD1 C 14.77 . 1 816 71 ILE N N 124.77 . 1 817 72 ARG H H 9.22 . 1 818 72 ARG HA H 4.89 . 1 819 72 ARG HB2 H 1.50 . 1 820 72 ARG HB3 H 1.50 . 1 821 72 ARG HG2 H 1.66 . 1 822 72 ARG HG3 H 1.66 . 1 823 72 ARG HD2 H 3.16 . 2 824 72 ARG C C 173.90 . 1 825 72 ARG CA C 55.46 . 1 826 72 ARG CB C 31.89 . 1 827 72 ARG CG C 27.73 . 1 828 72 ARG CD C 43.19 . 1 829 72 ARG N N 129.43 . 1 830 73 SER H H 9.20 . 1 831 73 SER HA H 5.44 . 1 832 73 SER HB2 H 3.66 . 2 833 73 SER HB3 H 4.43 . 2 834 73 SER C C 173.11 . 1 835 73 SER CA C 56.77 . 1 836 73 SER CB C 66.57 . 1 837 73 SER N N 124.94 . 1 838 74 LYS H H 8.21 . 1 839 74 LYS HA H 4.12 . 1 840 74 LYS HB2 H 2.12 . 2 841 74 LYS HB3 H 2.00 . 2 842 74 LYS HG2 H 1.57 . 2 843 74 LYS HG3 H 1.43 . 2 844 74 LYS HD2 H 1.73 . 1 845 74 LYS HD3 H 1.73 . 1 846 74 LYS HE2 H 2.96 . 1 847 74 LYS HE3 H 2.96 . 1 848 74 LYS C C 178.25 . 1 849 74 LYS CA C 59.16 . 1 850 74 LYS CB C 32.38 . 1 851 74 LYS CG C 25.43 . 1 852 74 LYS CD C 29.17 . 1 853 74 LYS CE C 41.88 . 1 854 74 LYS N N 118.36 . 1 855 75 LYS H H 7.83 . 1 856 75 LYS HA H 4.35 . 1 857 75 LYS HB2 H 1.43 . 2 858 75 LYS HB3 H 1.84 . 2 859 75 LYS HG2 H 1.24 . 2 860 75 LYS HG3 H 1.32 . 2 861 75 LYS HD2 H 1.50 . 1 862 75 LYS HD3 H 1.50 . 1 863 75 LYS HE2 H 2.73 . 2 864 75 LYS HE3 H 2.86 . 2 865 75 LYS C C 176.06 . 1 866 75 LYS CA C 56.75 . 1 867 75 LYS CB C 35.31 . 1 868 75 LYS CG C 25.36 . 1 869 75 LYS CD C 29.14 . 1 870 75 LYS CE C 41.85 . 1 871 75 LYS N N 113.18 . 1 872 76 ASN H H 7.69 . 1 873 76 ASN HA H 4.64 . 1 874 76 ASN HB2 H 2.75 . 2 875 76 ASN HB3 H 3.15 . 2 876 76 ASN HD21 H 7.41 . 2 877 76 ASN HD22 H 6.35 . 2 878 76 ASN C C 172.67 . 1 879 76 ASN CA C 52.60 . 1 880 76 ASN CB C 39.44 . 1 881 76 ASN N N 113.00 . 1 882 76 ASN ND2 N 111.55 . 2 883 77 GLU H H 8.95 . 1 884 77 GLU HA H 5.23 . 1 885 77 GLU HB2 H 1.91 . 1 886 77 GLU HB3 H 1.91 . 1 887 77 GLU HG2 H 2.08 . 1 888 77 GLU HG3 H 2.08 . 1 889 77 GLU C C 173.80 . 1 890 77 GLU CA C 55.33 . 1 891 77 GLU CB C 33.81 . 1 892 77 GLU CG C 37.26 . 1 893 77 GLU N N 118.60 . 1 894 78 ILE H H 9.01 . 1 895 78 ILE HA H 5.06 . 1 896 78 ILE HB H 1.63 . 1 897 78 ILE HG12 H 0.90 . 1 898 78 ILE HG13 H 1.59 . 1 899 78 ILE HG2 H 0.77 . 1 900 78 ILE HD1 H 0.82 . 1 901 78 ILE C C 174.85 . 1 902 78 ILE CA C 59.72 . 1 903 78 ILE CB C 41.25 . 1 904 78 ILE CG1 C 27.52 . 1 905 78 ILE CG2 C 18.09 . 1 906 78 ILE CD1 C 14.12 . 1 907 78 ILE N N 124.77 . 1 908 79 MET H H 9.40 . 1 909 79 MET HA H 5.34 . 1 910 79 MET HB2 H 1.99 . 1 911 79 MET HB3 H 2.08 . 1 912 79 MET HG2 H 2.45 . 1 913 79 MET HG3 H 2.45 . 1 914 79 MET HE H 1.91 . 1 915 79 MET C C 174.58 . 1 916 79 MET CA C 53.90 . 1 917 79 MET CB C 35.32 . 1 918 79 MET CG C 32.36 . 1 919 79 MET CE C 17.12 . 1 920 79 MET N N 127.43 . 1 921 80 VAL H H 8.93 . 1 922 80 VAL HA H 5.33 . 1 923 80 VAL HB H 1.95 . 2 924 80 VAL HG1 H 0.82 . 2 925 80 VAL HG2 H 0.88 . 2 926 80 VAL C C 173.94 . 1 927 80 VAL CA C 60.22 . 1 928 80 VAL CB C 34.39 . 1 929 80 VAL CG1 C 21.82 . 2 930 80 VAL CG2 C 21.30 . 2 931 80 VAL N N 122.92 . 1 932 81 ALA H H 8.94 . 1 933 81 ALA HA H 5.24 . 1 934 81 ALA HB H 1.53 . 1 935 81 ALA C C 174.87 . 1 936 81 ALA CA C 48.48 . 1 937 81 ALA CB C 21.48 . 1 938 81 ALA N N 128.69 . 1 939 82 PRO HA H 4.56 . 2 940 82 PRO HB2 H 2.03 . 1 941 82 PRO HB3 H 2.10 . 1 942 82 PRO HG2 H 1.74 . 2 943 82 PRO HG3 H 1.99 . 2 944 82 PRO HD2 H 3.56 . 2 945 82 PRO HD3 H 4.05 . 2 946 82 PRO C C 175.50 . 1 947 82 PRO CA C 62.16 . 1 948 82 PRO CB C 32.32 . 1 949 82 PRO CG C 26.88 . 1 950 82 PRO CD C 50.95 . 1 951 83 ASP H H 8.20 . 1 952 83 ASP HA H 4.56 . 1 953 83 ASP HB2 H 2.29 . 1 954 83 ASP C C 174.64 . 1 955 83 ASP CA C 53.66 . 1 956 83 ASP CB C 43.14 . 1 957 83 ASP N N 124.09 . 1 958 84 LYS H H 8.87 . 1 959 84 LYS HA H 3.70 . 1 960 84 LYS HB2 H 1.79 . 1 961 84 LYS HB3 H 1.79 . 1 962 84 LYS HG2 H 1.32 . 1 963 84 LYS HG3 H 1.37 . 1 964 84 LYS HE2 H 2.93 . 1 965 84 LYS HE3 H 2.93 . 1 966 84 LYS C C 176.27 . 1 967 84 LYS CA C 58.63 . 1 968 84 LYS CB C 30.26 . 1 969 84 LYS CG C 24.63 . 1 970 84 LYS CD C 28.82 . 1 971 84 LYS CE C 41.88 . 1 972 84 LYS N N 121.67 . 1 973 85 ASP H H 8.19 . 1 974 85 ASP HA H 4.56 . 1 975 85 ASP HB2 H 2.62 . 2 976 85 ASP HB3 H 2.50 . 2 977 85 ASP C C 174.25 . 1 978 85 ASP CA C 54.03 . 1 979 85 ASP CB C 40.54 . 1 980 85 ASP N N 118.81 . 1 981 86 TYR H H 7.51 . 1 982 86 TYR HA H 5.09 . 1 983 86 TYR HB2 H 3.00 . 1 984 86 TYR HB3 H 2.85 . 1 985 86 TYR HD1 H 6.79 . 1 986 86 TYR HD2 H 6.79 . 1 987 86 TYR HE1 H 6.66 . 1 988 86 TYR HE2 H 6.66 . 1 989 86 TYR C C 174.27 . 1 990 86 TYR CA C 55.12 . 1 991 86 TYR CB C 40.41 . 1 992 86 TYR CD1 C 132.73 . 1 993 86 TYR CD2 C 132.73 . 1 994 86 TYR CE1 C 117.97 . 1 995 86 TYR CE2 C 117.97 . 1 996 86 TYR N N 115.31 . 1 997 87 PHE H H 9.29 . 1 998 87 PHE HA H 5.01 . 1 999 87 PHE HB2 H 2.80 . 1 1000 87 PHE HB3 H 2.68 . 1 1001 87 PHE HD1 H 6.90 . 1 1002 87 PHE HD2 H 6.90 . 1 1003 87 PHE HE1 H 7.16 . 1 1004 87 PHE HE2 H 7.16 . 1 1005 87 PHE HZ H 7.16 . 1 1006 87 PHE C C 173.44 . 1 1007 87 PHE CA C 56.80 . 1 1008 87 PHE CB C 41.49 . 1 1009 87 PHE CD1 C 131.32 . 1 1010 87 PHE CD2 C 131.32 . 1 1011 87 PHE CE1 C 130.96 . 1 1012 87 PHE CE2 C 130.96 . 1 1013 87 PHE CZ C 129.22 . 1 1014 87 PHE N N 115.72 . 1 1015 88 LEU H H 8.71 . 1 1016 88 LEU HA H 4.88 . 1 1017 88 LEU HB2 H 1.66 . 2 1018 88 LEU HB3 H 1.77 . 2 1019 88 LEU HD1 H 0.87 . 2 1020 88 LEU HD2 H 0.84 . 2 1021 88 LEU C C 174.95 . 1 1022 88 LEU CA C 54.43 . 1 1023 88 LEU CB C 44.04 . 1 1024 88 LEU CD1 C 25.05 . 2 1025 88 LEU CD2 C 25.42 . 2 1026 88 LEU N N 124.07 . 1 1027 89 ILE H H 9.24 . 1 1028 89 ILE HA H 4.90 . 1 1029 89 ILE HB H 2.02 . 1 1030 89 ILE HG12 H 0.89 . 1 1031 89 ILE HG13 H 0.89 . 1 1032 89 ILE HG2 H 0.70 . 1 1033 89 ILE HD1 H 0.80 . 1 1034 89 ILE C C 174.18 . 1 1035 89 ILE CA C 60.47 . 1 1036 89 ILE CB C 39.33 . 1 1037 89 ILE CG1 C 27.46 . 1 1038 89 ILE CG2 C 17.67 . 1 1039 89 ILE CD1 C 15.04 . 1 1040 89 ILE N N 124.57 . 1 1041 90 VAL H H 9.27 . 1 1042 90 VAL HA H 4.63 . 1 1043 90 VAL HB H 2.03 . 1 1044 90 VAL HG1 H 0.92 . 2 1045 90 VAL C C 174.41 . 1 1046 90 VAL CA C 61.22 . 1 1047 90 VAL CB C 34.53 . 1 1048 90 VAL CG1 C 21.69 . 2 1049 90 VAL CG2 C 21.38 . 1 1050 90 VAL N N 126.64 . 1 1051 91 ILE H H 8.71 . 1 1052 91 ILE HA H 4.67 . 1 1053 91 ILE HB H 1.47 . 1 1054 91 ILE HG12 H 1.11 . 1 1055 91 ILE HG13 H 1.11 . 1 1056 91 ILE HG2 H 0.71 . 1 1057 91 ILE HD1 H 0.18 . 1 1058 91 ILE C C 175.47 . 1 1059 91 ILE CA C 60.90 . 1 1060 91 ILE CB C 39.05 . 1 1061 91 ILE CG1 C 28.60 . 1 1062 91 ILE CG2 C 18.69 . 1 1063 91 ILE CD1 C 14.28 . 1 1064 91 ILE N N 127.50 . 1 1065 92 GLN H H 9.51 . 1 1066 92 GLN HA H 5.25 . 1 1067 92 GLN HB2 H 2.07 . 1 1068 92 GLN HB3 H 1.99 . 1 1069 92 GLN HG2 H 2.20 . 1 1070 92 GLN HG3 H 2.20 . 1 1071 92 GLN HE21 H 6.47 . 2 1072 92 GLN HE22 H 7.15 . 2 1073 92 GLN C C 174.09 . 1 1074 92 GLN CA C 53.73 . 1 1075 92 GLN CB C 33.56 . 1 1076 92 GLN CG C 33.14 . 1 1077 92 GLN N N 125.71 . 1 1078 92 GLN NE2 N 108.66 . 2 1079 93 ASN H H 8.71 . 1 1080 93 ASN HA H 4.94 . 1 1081 93 ASN HB2 H 2.90 . 2 1082 93 ASN HB3 H 2.71 . 2 1083 93 ASN HD21 H 6.84 . 2 1084 93 ASN HD22 H 7.54 . 2 1085 93 ASN C C 173.10 . 1 1086 93 ASN CA C 51.35 . 1 1087 93 ASN CB C 37.64 . 1 1088 93 ASN N N 120.72 . 1 1089 93 ASN ND2 N 110.85 . 2 1090 94 PRO HA H 4.37 . 2 1091 94 PRO HB2 H 2.22 . 2 1092 94 PRO HB3 H 1.90 . 2 1093 94 PRO HG2 H 2.01 . 2 1094 94 PRO HG3 H 1.93 . 2 1095 94 PRO HD2 H 3.66 . 2 1096 94 PRO HD3 H 3.75 . 2 1097 94 PRO C C 176.79 . 1 1098 94 PRO CA C 63.20 . 1 1099 94 PRO CB C 31.73 . 1 1100 94 PRO CG C 27.29 . 1 1101 94 PRO CD C 50.18 . 1 1102 95 THR H H 8.23 . 1 1103 95 THR HA H 4.27 . 2 1104 95 THR HB H 4.22 . 2 1105 95 THR HG2 H 1.17 . 1 1106 95 THR C C 173.58 . 1 1107 95 THR CA C 61.72 . 1 1108 95 THR CB C 70.07 . 1 1109 95 THR CG2 C 21.57 . 1 1110 95 THR N N 115.10 . 1 1111 96 GLU H H 7.80 . 1 1112 96 GLU HA H 4.09 . 1 1113 96 GLU C C 180.68 . 1 1114 96 GLU CA C 57.93 . 1 1115 96 GLU CB C 31.13 . 1 1116 96 GLU CG C 36.46 . 1 1117 96 GLU N N 126.99 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600.13 _Mol_system_component_name "Homedimeric Km23" loop_ _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 3JHNHA 24 VAL H 24 VAL HA 4.35 ? ? 0.10 3JHNHA 26 GLU H 26 GLU HA 4.73 ? ? 0.06 3JHNHA 27 THR H 27 THR HA 3.86 ? ? 0.06 3JHNHA 28 LEU H 28 LEU HA 3.13 ? ? 0.10 3JHNHA 29 LYS H 29 LYS HA 3.32 ? ? 0.04 3JHNHA 30 ARG H 30 ARG HA 4.49 ? ? 0.03 3JHNHA 34 GLN H 34 GLN HA 5.86 ? ? 0.03 3JHNHA 35 LYS H 35 LYS HA 3.21 ? ? 0.05 3JHNHA 37 VAL H 37 VAL HA 4.84 ? ? 0.04 3JHNHA 38 GLN H 38 GLN HA 8.06 ? ? 0.22 3JHNHA 42 VAL H 42 VAL HA 7.13 ? ? 0.08 3JHNHA 44 ASN H 44 ASN HA 7.30 ? ? 0.11 3JHNHA 45 THR H 45 THR HA 3.88 ? ? 0.19 3JHNHA 46 GLU H 46 GLU HA 6.83 ? ? 0.04 3JHNHA 48 ILE H 48 ILE HA 6.38 ? ? 0.05 3JHNHA 51 LYS H 51 LYS HA 5.17 ? ? 0.05 3JHNHA 52 SER H 52 SER HA 5.38 ? ? 0.07 3JHNHA 53 THR H 53 THR HA 8.27 ? ? 0.10 3JHNHA 54 MET H 54 MET HA 8.01 ? ? 0.06 3JHNHA 55 ASP H 55 ASP HA 3.89 ? ? 0.06 3JHNHA 58 THR H 58 THR HA 3.84 ? ? 0.14 3JHNHA 59 THR H 59 THR HA 3.23 ? ? 0.17 3JHNHA 61 GLN H 61 GLN HA 3.87 ? ? 0.07 3JHNHA 63 ALA H 63 ALA HA 2.50 ? ? 0.10 3JHNHA 64 SER H 64 SER HA 4.07 ? ? 0.06 3JHNHA 66 MET H 66 MET HA 4.38 ? ? 0.30 3JHNHA 67 HIS H 67 HIS HA 2.44 ? ? 0.20 3JHNHA 68 SER H 68 SER HA 2.40 ? ? 0.15 3JHNHA 69 PHE H 69 PHE HA 3.83 ? ? 0.15 3JHNHA 70 ILE H 70 ILE HA 3.69 ? ? 0.24 3JHNHA 71 LEU H 71 LEU HA 3.23 ? ? 0.16 3JHNHA 72 LYS H 72 LYS HA 4.38 ? ? 0.13 3JHNHA 73 ALA H 73 ALA HA 3.11 ? ? 0.11 3JHNHA 74 ARG H 74 ARG HA 2.96 ? ? 0.10 3JHNHA 75 SER H 75 SER HA 3.64 ? ? 0.08 3JHNHA 76 THR H 76 THR HA 3.49 ? ? 0.17 3JHNHA 77 VAL H 77 VAL HA 3.56 ? ? 0.31 3JHNHA 80 ILE H 80 ILE HA 6.25 ? ? 0.11 3JHNHA 81 ASP H 81 ASP HA 6.76 ? ? 0.09 3JHNHA 85 ASP H 85 ASP HA 5.31 ? ? 0.06 3JHNHA 87 THR H 87 THR HA 8.58 ? ? 0.40 3JHNHA 88 PHE H 88 PHE HA 4.58 ? ? 0.14 3JHNHA 89 LEU H 89 LEU HA 6.83 ? ? 0.22 3JHNHA 90 ARG H 90 ARG HA 6.75 ? ? 0.15 3JHNHA 91 ILE H 91 ILE HA 7.16 ? ? 0.12 3JHNHA 92 ARG H 92 ARG HA 6.90 ? ? 0.21 3JHNHA 93 SER H 93 SER HA 7.70 ? ? 0.13 3JHNHA 94 LYS H 94 LYS HA 3.63 ? ? 0.15 3JHNHA 95 LYS H 95 LYS HA 7.16 ? ? 0.08 3JHNHA 96 ASN H 96 ASN HA 4.13 ? ? 0.04 3JHNHA 97 GLU H 97 GLU HA 6.31 ? ? 0.10 3JHNHA 98 ILE H 98 ILE HA 7.63 ? ? 0.12 3JHNHA 99 MET H 99 MET HA 7.88 ? ? 0.14 3JHNHA 101 ALA H 101 ALA HA 6.99 ? ? 0.08 3JHNHA 103 ASP H 103 ASP HA 7.30 ? ? 0.08 3JHNHA 104 LYS H 104 LYS HA 5.01 ? ? 0.05 3JHNHA 105 ASP H 105 ASP HA 8.00 ? ? 0.11 3JHNHA 106 TYR H 106 TYR HA 6.19 ? ? 0.04 3JHNHA 107 PHE H 107 PHE HA 7.37 ? ? 0.13 3JHNHA 108 LEU H 108 LEU HA 7.48 ? ? 0.13 3JHNHA 110 VAL H 110 VAL HA 7.90 ? ? 0.12 3JHNHA 111 ILE H 111 ILE HA 6.76 ? ? 0.11 3JHNHA 112 GLN H 112 GLN HA 6.87 ? ? 0.10 3JHNHA 113 ASN H 113 ASN HA 4.35 ? ? 0.05 3JHNHA 115 THR H 115 THR HA 7.39 ? ? 0.01 stop_ save_