data_6173 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PfR48 final project ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Snyder David . . stop_ _BMRB_accession_number 6173 _BMRB_flat_file_name bmr6173.str _Entry_type new _Submission_date 2004-04-05 _Accession_date 2004-04-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 542 "13C chemical shifts" 396 "15N chemical shifts" 93 "coupling constants" 42 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure Determination of the Pyrococcus furiosus protein RP-L35AE Northeast Strucutral Genomics Consortium target: PfR48 ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Snyder David . . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_system_PfR48 _Saveframe_category molecular_system _Mol_system_name PfR48 _Abbreviation_common PfR48 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PfR48 $PfR48 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" loop_ _Biological_function "ribosomal tRNA binding protein also invloved in apoptosis" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details PDB 1SQR . . . SWP R35A_PYRFU . . . stop_ save_ ######################## # Monomeric polymers # ######################## save_PfR48 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PfR48 _Molecular_mass 9735.5 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MRIKGVVLSYRRSKENQHNN VMIIKPLDVNSREEASKLIG RLVLWKSPSGKILKGKIVRV HGTKGAVRARFEKGLPGQAL GDYVEIVLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ILE 4 LYS 5 GLY 6 VAL 7 VAL 8 LEU 9 SER 10 TYR 11 ARG 12 ARG 13 SER 14 LYS 15 GLU 16 ASN 17 GLN 18 HIS 19 ASN 20 ASN 21 VAL 22 MET 23 ILE 24 ILE 25 LYS 26 PRO 27 LEU 28 ASP 29 VAL 30 ASN 31 SER 32 ARG 33 GLU 34 GLU 35 ALA 36 SER 37 LYS 38 LEU 39 ILE 40 GLY 41 ARG 42 LEU 43 VAL 44 LEU 45 TRP 46 LYS 47 SER 48 PRO 49 SER 50 GLY 51 LYS 52 ILE 53 LEU 54 LYS 55 GLY 56 LYS 57 ILE 58 VAL 59 ARG 60 VAL 61 HIS 62 GLY 63 THR 64 LYS 65 GLY 66 ALA 67 VAL 68 ARG 69 ALA 70 ARG 71 PHE 72 GLU 73 LYS 74 GLY 75 LEU 76 PRO 77 GLY 78 GLN 79 ALA 80 LEU 81 GLY 82 ASP 83 TYR 84 VAL 85 GLU 86 ILE 87 VAL 88 LEU 89 GLU 90 HIS 91 HIS 92 HIS 93 HIS 94 HIS 95 HIS stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PfR48 "Pyrococcus furiosus" 2261 Archaea . Pyrococcus furiosus 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 $PfR48 "recombinant technology" "E. coli" Esherichia coli BL21pMgk pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_PfR48.NC.RX.7.85 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PfR48 1.07 mM [U-15N] NaCl 100 mM . CaCl2 5 mM . stop_ save_ save_sample_PfR48.NC5.LYD.III.3-6.5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PfR48 0.29 mM [U-15N] NaCl 100 mM . CaCl2 5 mM . stop_ save_ save_sample_PfR48.PfR48-21.1-N-GF-6.5 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PfR48 0.5 mM [U-15N] NaCl 100 mM . CaCl2 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR_6.1C _Saveframe_category software _Name VNMR_6.1C loop_ _Task "data collection" stop_ save_ save_NmrPipe _Saveframe_category software _Name NnmrPipe loop_ _Task "data processing" stop_ save_ save_Sparky _Saveframe_category software _Name Sparky loop_ _Task "spectral visualization" stop_ save_ save_AutoAssign _Saveframe_category software _Name AutoAssign loop_ _Task 6 stop_ save_ save_AutoStructure _Saveframe_category software _Name AutoStructure loop_ _Task "automated structural determination" stop_ save_ save_SPINS _Saveframe_category software _Name SPINS loop_ _Task "integrated spectral analysis software" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer varian _Model Baker _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer varian _Model "UNITY Inova" _Field_strength 500 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer varian _Model INOVA _Field_strength 800 save_ save_NMR_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer varian _Model "UNITY Inova" _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_spec_exp_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_4 _Saveframe_category NMR_applied_experiment _Experiment_name NH_HSQC _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCA _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCACB _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_7 _Saveframe_category NMR_applied_experiment _Experiment_name HAcacoNH _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_8 _Saveframe_category NMR_applied_experiment _Experiment_name HAcaNH _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_9 _Saveframe_category NMR_applied_experiment _Experiment_name NH_HSQC _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_12 _Saveframe_category NMR_applied_experiment _Experiment_name HcccoNH-TOCSY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_14 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_15 _Saveframe_category NMR_applied_experiment _Experiment_name hetNOE _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_16 _Saveframe_category NMR_applied_experiment _Experiment_name hetNOE _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_19 _Saveframe_category NMR_applied_experiment _Experiment_name CH_HSQC _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_20 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdceHE _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_21 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBcgcdHD _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_22 _Saveframe_category NMR_applied_experiment _Experiment_name MUSIC_gly_CA _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_23 _Saveframe_category NMR_applied_experiment _Experiment_name MUSIC_gly_CO _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_24 _Saveframe_category NMR_applied_experiment _Experiment_name CH_HSQC _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_26 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-edited_NOESY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_27 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_NOESY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_28 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_NOESY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_29 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_edited_NOESY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_31 _Saveframe_category NMR_applied_experiment _Experiment_name HCCcoNH-TOCSY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_32 _Saveframe_category NMR_applied_experiment _Experiment_name 4D-C13-NOESY _Sample_label $sample_PfR48.NC.RX.7.85 save_ save_NMR_spec_exp_17 _Saveframe_category NMR_applied_experiment _Experiment_name NH_HSQC _Sample_label $sample_PfR48.NC5.LYD.III.3-6.5 save_ save_NMR_spec_exp_18 _Saveframe_category NMR_applied_experiment _Experiment_name NH_HSQC _Sample_label $sample_PfR48.NC5.LYD.III.3-6.5 save_ save_NMR_spec_exp_25 _Saveframe_category NMR_applied_experiment _Experiment_name CH_HSQC _Sample_label $sample_PfR48.NC5.LYD.III.3-6.5 save_ save_NMR_spec_exp_30 _Saveframe_category NMR_applied_experiment _Experiment_name NH_HSQC _Sample_label $sample_PfR48.PfR48-21.1-N-GF-6.5 save_ ####################### # Sample conditions # ####################### save_Sample_condition_list_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.5 pH temperature 293 0.1 K "ionic strength" 0.1 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.00 internal direct cylindrical external parallel 1.0 DSS C 13 "methyl protons" ppm 0.00 external indirect cylindrical external parallel 0.251449530 DSS N 15 "methyl protons" ppm 0.00 external indirect cylindrical external parallel 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_Assigned_chemical_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details ; It was able to see (often in different, but well registered, spectra) different chemical shifts for the same atom. While the difference is slight (and not probably terribly interesting), it is significant in the sense that we would not see, e.g., TRP 45 HE1 at 11.467 but only around 11.479 and more often around 11.453. 7 VAL HG H 0.522 . 1 45 TRP CB C 31.328 . 1 45 TRP HE1 H 11.479 . 1 51 LYS QB H 1.638 . 1 27 LEU HD H 1.011 . 1 39 ILE ? ? 1.097 . 1 ; loop_ _Sample_label $sample_PfR48.NC.RX.7.85 stop_ _Sample_conditions_label $Sample_condition_list_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name PfR48 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 2 ARG HA H 5.159 . 1 2 2 ARG HB2 H 1.722 . 1 3 2 ARG HB3 H 1.722 . 1 4 2 ARG HG2 H 1.519 . 1 5 2 ARG HG3 H 1.519 . 1 6 2 ARG HD2 H 3.103 . 1 7 2 ARG HD3 H 3.103 . 1 8 2 ARG C C 175.500 . 1 9 2 ARG CA C 55.183 . 1 10 2 ARG CB C 32.737 . 1 11 2 ARG CG C 27.483 . 1 12 2 ARG CD C 43.459 . 1 13 3 ILE H H 8.800 . 1 14 3 ILE HA H 4.674 . 1 15 3 ILE HB H 2.019 . 1 16 3 ILE HG12 H 1.442 . 2 17 3 ILE HG13 H 1.081 . 2 18 3 ILE HG2 H 0.968 . 1 19 3 ILE HD1 H 0.863 . 1 20 3 ILE C C 175.000 . 1 21 3 ILE CA C 60.050 . 1 22 3 ILE CB C 41.249 . 1 23 3 ILE CG1 C 27.060 . 1 24 3 ILE CG2 C 17.693 . 1 25 3 ILE CD1 C 13.864 . 1 26 3 ILE N N 119.700 . 1 27 4 LYS H H 8.864 . 1 28 4 LYS HA H 5.180 . 1 29 4 LYS HB2 H 1.854 . 2 30 4 LYS HB3 H 1.838 . 2 31 4 LYS HG2 H 1.598 . 2 32 4 LYS HG3 H 1.481 . 2 33 4 LYS HD2 H 1.482 . 1 34 4 LYS HD3 H 1.482 . 1 35 4 LYS HE2 H 2.709 . 1 36 4 LYS HE3 H 2.709 . 1 37 4 LYS C C 176.800 . 1 38 4 LYS CA C 55.798 . 1 39 4 LYS CB C 35.471 . 1 40 4 LYS CG C 25.553 . 1 41 4 LYS CD C 29.320 . 1 42 4 LYS CE C 41.812 . 1 43 4 LYS N N 123.785 . 1 44 5 GLY H H 8.662 . 1 45 5 GLY HA2 H 3.122 . 2 46 5 GLY HA3 H 5.139 . 2 47 5 GLY C C 170.800 . 1 48 5 GLY CA C 44.967 . 1 49 5 GLY N N 107.023 . 1 50 6 VAL H H 8.168 . 1 51 6 VAL HA H 4.936 . 1 52 6 VAL HB H 1.772 . 1 53 6 VAL HG1 H 0.788 . 1 54 6 VAL HG2 H 0.788 . 1 55 6 VAL C C 175.100 . 1 56 6 VAL CA C 60.066 . 1 57 6 VAL CB C 35.501 . 1 58 6 VAL CG1 C 21.471 . 1 59 6 VAL CG2 C 21.471 . 1 60 6 VAL N N 118.930 . 1 61 7 VAL H H 8.663 . 1 62 7 VAL HA H 3.771 . 1 63 7 VAL HB H 2.288 . 1 64 7 VAL HG1 H 0.523 . 1 65 7 VAL HG2 H 0.715 . 1 66 7 VAL C C 176.02 . 1 67 7 VAL CA C 63.861 . 1 68 7 VAL CB C 31.549 . 1 69 7 VAL CG1 C 22.263 . 1 70 7 VAL CG2 C 22.093 . 1 71 7 VAL N N 126.733 . 1 72 8 LEU H H 9.077 . 1 73 8 LEU HA H 4.396 . 1 74 8 LEU HB2 H 1.477 . 1 75 8 LEU HB3 H 1.477 . 1 76 8 LEU HG H 1.619 . 1 77 8 LEU HD1 H 0.766 . 2 78 8 LEU HD2 H 0.823 . 2 79 8 LEU C C 177.000 . 1 80 8 LEU CA C 55.871 . 1 81 8 LEU CB C 43.337 . 1 82 8 LEU CG C 26.576 . 1 83 8 LEU CD1 C 22.402 . 2 84 8 LEU CD2 C 25.827 . 2 85 8 LEU N N 128.947 . 1 86 9 SER H H 7.409 . 1 87 9 SER HA H 4.347 . 1 88 9 SER HB2 H 3.813 . 2 89 9 SER HB3 H 3.688 . 2 90 9 SER C C 172.900 . 1 91 9 SER CA C 57.866 . 1 92 9 SER CB C 64.173 . 1 93 9 SER N N 108.469 . 1 94 10 TYR H H 8.464 . 1 95 10 TYR HA H 5.064 . 1 96 10 TYR HB2 H 2.884 . 2 97 10 TYR HB3 H 2.719 . 2 98 10 TYR C C 175.400 . 1 99 10 TYR CA C 57.258 . 1 100 10 TYR CB C 40.325 . 1 101 10 TYR N N 121.190 . 1 102 11 ARG H H 8.545 . 1 103 11 ARG HA H 4.441 . 1 104 11 ARG HB2 H 1.805 . 2 105 11 ARG HB3 H 1.468 . 2 106 11 ARG HG2 H 1.484 . 2 107 11 ARG HG3 H 1.501 . 2 108 11 ARG HD2 H 3.063 . 2 109 11 ARG HD3 H 3.110 . 2 110 11 ARG C C 174.800 . 1 111 11 ARG CA C 55.308 . 1 112 11 ARG CB C 31.551 . 1 113 11 ARG CG C 27.252 . 1 114 11 ARG CD C 43.536 . 1 115 11 ARG N N 124.044 . 1 116 12 ARG H H 8.562 . 1 117 12 ARG HA H 4.577 . 1 118 12 ARG HB2 H 1.818 . 2 119 12 ARG HB3 H 1.745 . 2 120 12 ARG HG2 H 1.597 . 2 121 12 ARG HG3 H 1.602 . 2 122 12 ARG HD2 H 3.153 . 2 123 12 ARG HD3 H 3.151 . 2 124 12 ARG C C 176.100 . 1 125 12 ARG CA C 55.803 . 1 126 12 ARG CB C 31.265 . 1 127 12 ARG CG C 27.323 . 1 128 12 ARG CD C 43.526 . 1 129 12 ARG N N 124.990 . 1 130 13 SER H H 8.485 . 1 131 13 SER HA H 4.542 . 1 132 13 SER HB2 H 4.006 . 2 133 13 SER HB3 H 3.862 . 2 134 13 SER C C 175.0 . 1 135 13 SER CA C 57.790 . 1 136 13 SER CB C 64.666 . 1 137 13 SER N N 118.058 . 1 138 14 LYS H H 8.663 . 1 139 14 LYS HA H 4.178 . 1 140 14 LYS HB2 H 1.844 . 1 141 14 LYS HB3 H 1.844 . 1 142 14 LYS HG2 H 1.468 . 1 143 14 LYS HG3 H 1.468 . 1 144 14 LYS HD2 H 1.698 . 1 145 14 LYS HD3 H 1.698 . 1 146 14 LYS HE2 H 3.007 . 1 147 14 LYS HE3 H 3.007 . 1 148 14 LYS C C 177.400 . 1 149 14 LYS CA C 57.997 . 1 150 14 LYS CB C 32.686 . 1 151 14 LYS CG C 24.932 . 1 152 14 LYS CD C 29.168 . 1 153 14 LYS CE C 42.235 . 1 154 14 LYS N N 123.187 . 1 155 15 GLU H H 8.525 . 1 156 15 GLU HA H 4.217 . 1 157 15 GLU HB2 H 2.063 . 2 158 15 GLU HB3 H 1.962 . 2 159 15 GLU HG2 H 2.274 . 1 160 15 GLU HG3 H 2.274 . 1 161 15 GLU C C 176.300 . 1 162 15 GLU CA C 57.504 . 1 163 15 GLU CB C 29.654 . 1 164 15 GLU CG C 36.494 . 1 165 15 GLU N N 118.364 . 1 166 16 ASN H H 7.985 . 1 167 16 ASN HA H 4.690 . 1 168 16 ASN HB2 H 2.897 . 2 169 16 ASN HB3 H 2.737 . 2 170 16 ASN HD21 H 7.629 . 1 171 16 ASN HD22 H 6.996 . 1 172 16 ASN C C 175.100 . 1 173 16 ASN CA C 53.363 . 1 174 16 ASN CB C 39.022 . 1 175 16 ASN N N 117.467 . 1 176 16 ASN ND2 N 113 . 1 177 17 GLN H H 8.384 . 1 178 17 GLN HA H 4.256 . 1 179 17 GLN HB2 H 2.189 . 2 180 17 GLN HB3 H 1.854 . 2 181 17 GLN HG2 H 2.193 . 2 182 17 GLN HG3 H 2.011 . 2 183 17 GLN HE21 H 7.483 . 1 184 17 GLN HE22 H 6.861 . 1 185 17 GLN C C 175.800 . 1 186 17 GLN CA C 56.678 . 1 187 17 GLN CB C 29.071 . 1 188 17 GLN CG C 33.739 . 1 189 17 GLN N N 119.788 . 1 190 17 GLN NE2 N 112.7 . 1 191 18 HIS H H 8.209 . 1 192 18 HIS HA H 4.683 . 1 193 18 HIS HB2 H 3.199 . 2 194 18 HIS HB3 H 3.065 . 2 195 18 HIS C C 175.08 . 1 196 18 HIS CA C 55.839 . 1 197 18 HIS CB C 30.460 . 1 198 18 HIS N N 117.984 . 1 199 19 ASN H H 8.43 . 1 200 19 ASN HA H 4.813 . 1 201 19 ASN HB2 H 2.731 . 2 202 19 ASN HB3 H 2.765 . 2 203 19 ASN HD21 H 6.758 . 2 204 19 ASN HD22 H 7.406 . 2 205 19 ASN C C 174.300 . 1 206 19 ASN CA C 53.172 . 1 207 19 ASN CB C 38.503 . 1 208 19 ASN N N 122.3 . 1 209 19 ASN ND2 N 111.8 . 1 210 20 ASN H H 8.353 . 1 211 20 ASN HA H 4.828 . 1 212 20 ASN HB2 H 3.140 . 2 213 20 ASN HB3 H 2.532 . 2 214 20 ASN HD21 H 6.898 . 2 215 20 ASN HD22 H 7.258 . 2 216 20 ASN C C 174.000 . 1 217 20 ASN CA C 53.292 . 1 218 20 ASN CB C 38.896 . 1 219 20 ASN N N 117.387 . 1 220 20 ASN ND2 N 111.6 . 1 221 21 VAL H H 8.285 . 1 222 21 VAL HA H 5.090 . 1 223 21 VAL HB H 1.961 . 1 224 21 VAL HG1 H 0.919 . 2 225 21 VAL HG2 H 0.781 . 2 226 21 VAL C C 174.900 . 1 227 21 VAL CA C 61.409 . 1 228 21 VAL CB C 33.979 . 1 229 21 VAL CG1 C 21.548 . 2 230 21 VAL CG2 C 21.832 . 2 231 21 VAL N N 120.718 . 1 232 22 MET H H 9.083 . 1 233 22 MET HA H 5.073 . 1 234 22 MET HB2 H 1.859 . 2 235 22 MET HB3 H 1.744 . 2 236 22 MET HG2 H 2.088 . 2 237 22 MET HG3 H 2.200 . 2 238 22 MET C C 174.600 . 1 239 22 MET CA C 53.096 . 1 240 22 MET CB C 36.612 . 1 241 22 MET CG C 32.161 . 1 242 22 MET N N 123.693 . 1 243 23 ILE H H 8.761 . 1 244 23 ILE HA H 4.738 . 1 245 23 ILE HB H 1.741 . 1 246 23 ILE HG12 H 0.856 . 2 247 23 ILE HG13 H 0.747 . 2 248 23 ILE HG2 H 0.488 . 1 249 23 ILE HD1 H 0.130 . 1 250 23 ILE C C 175.500 . 1 251 23 ILE CA C 59.230 . 1 252 23 ILE CB C 36.022 . 1 253 23 ILE CG1 C 27.352 . 1 254 23 ILE CG2 C 18.366 . 1 255 23 ILE CD1 C 10.658 . 1 256 23 ILE N N 123.898 . 1 257 24 ILE H H 9.048 . 1 258 24 ILE HA H 4.881 . 1 259 24 ILE HB H 1.426 . 1 260 24 ILE HG12 H 1.321 . 2 261 24 ILE HG13 H 0.961 . 2 262 24 ILE HG2 H 0.509 . 1 263 24 ILE HD1 H 0.749 . 1 264 24 ILE C C 174.200 . 1 265 24 ILE CA C 58.256 . 1 266 24 ILE CB C 42.799 . 1 267 24 ILE CG1 C 28.104 . 1 268 24 ILE CG2 C 17.523 . 1 269 24 ILE CD1 C 15.857 . 1 270 24 ILE N N 126.877 . 1 271 25 LYS H H 9.205 . 1 272 25 LYS HA H 5.109 . 1 273 25 LYS HB2 H 2.139 . 2 274 25 LYS HB3 H 1.675 . 2 275 25 LYS HG2 H 1.480 . 1 276 25 LYS HG3 H 1.480 . 1 277 25 LYS CA C 50.908 . 1 278 25 LYS CB C 34.893 . 1 279 25 LYS N N 127.192 . 1 280 26 PRO HA H 4.823 . 1 281 26 PRO HB2 H 2.052 . 2 282 26 PRO HB3 H 1.893 . 2 283 26 PRO HG2 H 2.014 . 2 284 26 PRO HG3 H 1.457 . 2 285 26 PRO HD2 H 4.358 . 2 286 26 PRO HD3 H 3.921 . 2 287 26 PRO C C 177.300 . 1 288 26 PRO CA C 61.185 . 1 289 26 PRO CB C 30.625 . 1 290 26 PRO CG C 28.273 . 1 291 26 PRO CD C 53.005 . 1 292 27 LEU H H 8.861 . 1 293 27 LEU HA H 4.101 . 1 294 27 LEU HB2 H 1.787 . 2 295 27 LEU HB3 H 1.608 . 2 296 27 LEU HG H 1.702 . 1 297 27 LEU HD1 H 1.018 . 1 298 27 LEU HD2 H 1.007 . 1 299 27 LEU C C 177.800 . 1 300 27 LEU CA C 57.590 . 1 301 27 LEU CB C 40.721 . 1 302 27 LEU CG C 28.181 . 1 303 27 LEU CD1 C 25.389 . 1 304 27 LEU CD2 C 23.200 . 1 305 27 LEU N N 127.814 . 1 306 28 ASP H H 8.818 . 1 307 28 ASP HA H 4.477 . 1 308 28 ASP HB2 H 2.966 . 2 309 28 ASP HB3 H 2.698 . 2 310 28 ASP C C 174.500 . 1 311 28 ASP CA C 55.417 . 1 312 28 ASP CB C 40.527 . 1 313 28 ASP N N 114.920 . 1 314 29 VAL H H 7.004 . 1 315 29 VAL HA H 4.164 . 1 316 29 VAL HB H 1.955 . 1 317 29 VAL HG1 H 0.976 . 1 318 29 VAL HG2 H 0.865 . 1 319 29 VAL C C 175.600 . 1 320 29 VAL CA C 62.553 . 1 321 29 VAL CB C 32.711 . 1 322 29 VAL CG1 C 21.915 . 1 323 29 VAL CG2 C 21.015 . 1 324 29 VAL N N 119.689 . 1 325 30 ASN H H 8.802 . 1 326 30 ASN HA H 5.409 . 1 327 30 ASN HB2 H 3.110 . 2 328 30 ASN HB3 H 2.619 . 2 329 30 ASN HD21 H 7.879 . 2 330 30 ASN HD22 H 7.275 . 2 331 30 ASN C C 173.400 . 1 332 30 ASN CA C 53.262 . 1 333 30 ASN CB C 41.186 . 1 334 30 ASN N N 122.479 . 1 335 30 ASN ND2 N 117.3 . 1 336 31 SER H H 7.329 . 1 337 31 SER HA H 4.878 . 1 338 31 SER HB2 H 4.352 . 2 339 31 SER HB3 H 3.943 . 2 340 31 SER C C 173.700 . 1 341 31 SER CA C 56.428 . 1 342 31 SER CB C 67.086 . 1 343 31 SER N N 109.583 . 1 344 32 ARG H H 8.688 . 1 345 32 ARG HA H 4.229 . 1 346 32 ARG HB2 H 1.924 . 2 347 32 ARG HB3 H 1.838 . 2 348 32 ARG HG2 H 1.707 . 1 349 32 ARG HG3 H 1.707 . 1 350 32 ARG HD2 H 3.171 . 1 351 32 ARG HD3 H 3.171 . 1 352 32 ARG C C 178.300 . 1 353 32 ARG CA C 58.914 . 1 354 32 ARG CB C 30.785 . 1 355 32 ARG CG C 27.285 . 1 356 32 ARG CD C 43.666 . 1 357 32 ARG N N 123.538 . 1 358 33 GLU H H 9.157 . 1 359 33 GLU HA H 4.012 . 1 360 33 GLU HB2 H 2.143 . 2 361 33 GLU HB3 H 1.955 . 2 362 33 GLU HG2 H 2.459 . 2 363 33 GLU HG3 H 2.276 . 2 364 33 GLU C C 179.900 . 1 365 33 GLU CA C 60.615 . 1 366 33 GLU CB C 28.895 . 1 367 33 GLU CG C 37.062 . 1 368 33 GLU N N 120.517 . 1 369 34 GLU H H 7.623 . 1 370 34 GLU HA H 4.096 . 1 371 34 GLU HB2 H 2.167 . 2 372 34 GLU HB3 H 2.000 . 2 373 34 GLU HG2 H 2.409 . 2 374 34 GLU HG3 H 2.292 . 2 375 34 GLU C C 179.100 . 1 376 34 GLU CA C 58.647 . 1 377 34 GLU CB C 30.874 . 1 378 34 GLU CG C 36.832 . 1 379 34 GLU N N 118.275 . 1 380 35 ALA H H 8.131 . 1 381 35 ALA HA H 3.828 . 1 382 35 ALA HB H 1.367 . 1 383 35 ALA C C 179.800 . 1 384 35 ALA CA C 55.337 . 1 385 35 ALA CB C 18.361 . 1 386 35 ALA N N 123.551 . 1 387 36 SER H H 8.279 . 1 388 36 SER HA H 3.875 . 1 389 36 SER HB2 H 4.003 . 1 390 36 SER HB3 H 4.003 . 1 391 36 SER C C 176.100 . 1 392 36 SER CA C 61.573 . 1 393 36 SER CB C 63.126 . 1 394 36 SER N N 112.905 . 1 395 37 LYS H H 7.120 . 1 396 37 LYS HA H 4.203 . 1 397 37 LYS HB2 H 2.016 . 2 398 37 LYS HB3 H 1.854 . 2 399 37 LYS HG2 H 1.490 . 2 400 37 LYS HG3 H 1.619 . 2 401 37 LYS HD2 H 1.715 . 1 402 37 LYS HD3 H 1.715 . 1 403 37 LYS HE2 H 2.953 . 1 404 37 LYS HE3 H 2.953 . 1 405 37 LYS C C 177.100 . 1 406 37 LYS CA C 57.553 . 1 407 37 LYS CB C 32.178 . 1 408 37 LYS CG C 25.462 . 1 409 37 LYS CD C 29.467 . 1 410 37 LYS CE C 42.490 . 1 411 37 LYS N N 119.081 . 1 412 38 LEU H H 7.877 . 1 413 38 LEU HA H 4.138 . 1 414 38 LEU HB2 H 1.576 . 2 415 38 LEU HB3 H 2.010 . 2 416 38 LEU HG H 1.767 . 1 417 38 LEU HD1 H 0.911 . 1 418 38 LEU HD2 H 0.735 . 1 419 38 LEU C C 176.400 . 1 420 38 LEU CA C 54.225 . 1 421 38 LEU CB C 42.192 . 1 422 38 LEU CG C 27.130 . 1 423 38 LEU CD1 C 26.604 . 1 424 38 LEU CD2 C 23.005 . 1 425 38 LEU N N 115.729 . 1 426 39 ILE H H 6.958 . 1 427 39 ILE HA H 3.252 . 1 428 39 ILE HB H 1.873 . 1 429 39 ILE HG12 H 1.104 . 2 430 39 ILE HG13 H 1.608 . 2 431 39 ILE HG2 H 0.890 . 1 432 39 ILE HD1 H 0.894 . 1 433 39 ILE C C 177.100 . 1 434 39 ILE CA C 63.952 . 1 435 39 ILE CB C 36.338 . 1 436 39 ILE CG1 C 28.716 . 1 437 39 ILE CG2 C 17.681 . 1 438 39 ILE CD1 C 12.396 . 1 439 39 ILE N N 118.446 . 1 440 40 GLY H H 8.877 . 1 441 40 GLY HA2 H 4.518 . 2 442 40 GLY HA3 H 3.611 . 2 443 40 GLY C C 174.600 . 1 444 40 GLY CA C 44.763 . 1 445 40 GLY N N 115.966 . 1 446 41 ARG H H 7.939 . 1 447 41 ARG HA H 4.481 . 1 448 41 ARG HB2 H 2.118 . 2 449 41 ARG HB3 H 1.888 . 2 450 41 ARG HG2 H 1.661 . 2 451 41 ARG HG3 H 1.710 . 2 452 41 ARG HD2 H 3.004 . 1 453 41 ARG HD3 H 3.004 . 1 454 41 ARG C C 175.000 . 1 455 41 ARG CA C 56.298 . 1 456 41 ARG CB C 30.619 . 1 457 41 ARG CG C 28.122 . 1 458 41 ARG CD C 43.544 . 1 459 41 ARG N N 118.629 . 1 460 42 LEU H H 8.400 . 1 461 42 LEU HA H 4.773 . 1 462 42 LEU HB2 H 1.667 . 2 463 42 LEU HB3 H 1.607 . 2 464 42 LEU HG H 1.613 . 1 465 42 LEU HD1 H 1.009 . 1 466 42 LEU HD2 H 0.885 . 1 467 42 LEU C C 175.200 . 1 468 42 LEU CA C 54.561 . 1 469 42 LEU CB C 44.111 . 1 470 42 LEU CG C 27.718 . 1 471 42 LEU CD1 C 24.758 . 1 472 42 LEU CD2 C 24.966 . 1 473 42 LEU N N 121.347 . 1 474 43 VAL H H 8.189 . 1 475 43 VAL HA H 5.045 . 1 476 43 VAL HB H 1.398 . 1 477 43 VAL HG1 H 0.774 . 1 478 43 VAL HG2 H 0.712 . 1 479 43 VAL C C 173.800 . 1 480 43 VAL CA C 59.401 . 1 481 43 VAL CB C 34.438 . 1 482 43 VAL CG1 C 22.117 . 1 483 43 VAL CG2 C 22.452 . 1 484 43 VAL N N 120.875 . 1 485 44 LEU H H 9.320 . 1 486 44 LEU HA H 5.371 . 1 487 44 LEU HB2 H 1.337 . 2 488 44 LEU HB3 H 1.856 . 2 489 44 LEU HG H 1.575 . 1 490 44 LEU HD1 H 0.861 . 1 491 44 LEU HD2 H 0.861 . 1 492 44 LEU C C 176.600 . 1 493 44 LEU CA C 53.600 . 1 494 44 LEU CB C 44.381 . 1 495 44 LEU CG C 27.335 . 1 496 44 LEU CD1 C 23.820 . 1 497 44 LEU CD2 C 23.820 . 1 498 44 LEU N N 124.820 . 1 499 45 TRP H H 9.251 . 1 500 45 TRP HA H 5.023 . 1 501 45 TRP HB2 H 2.792 . 2 502 45 TRP HB3 H 3.179 . 2 503 45 TRP C C 173.100 . 1 504 45 TRP CA C 57.182 . 1 505 45 TRP CB C 31.353 . 1 506 45 TRP N N 125.368 . 1 507 46 LYS H H 8.064 . 1 508 46 LYS HA H 4.314 . 1 509 46 LYS HB2 H 1.521 . 2 510 46 LYS HB3 H 1.313 . 2 511 46 LYS HG2 H 1.190 . 2 512 46 LYS HG3 H 1.009 . 2 513 46 LYS HD2 H 1.553 . 1 514 46 LYS HD3 H 1.553 . 1 515 46 LYS HE2 H 2.864 . 1 516 46 LYS HE3 H 2.864 . 1 517 46 LYS C C 173.800 . 1 518 46 LYS CA C 55.132 . 1 519 46 LYS CB C 32.714 . 1 520 46 LYS CG C 24.384 . 1 521 46 LYS CD C 29.434 . 1 522 46 LYS N N 129.540 . 1 523 47 SER H H 8.208 . 1 524 47 SER HA H 3.245 . 1 525 47 SER HB2 H 4.106 . 2 526 47 SER HB3 H 3.493 . 2 527 47 SER CA C 56.564 . 1 528 47 SER CB C 63.584 . 1 529 47 SER N N 124.549 . 1 530 48 PRO HA H 4.286 . 1 531 48 PRO HB2 H 2.439 . 2 532 48 PRO HB3 H 1.952 . 2 533 48 PRO HG2 H 2.184 . 2 534 48 PRO HG3 H 2.114 . 2 535 48 PRO HD2 H 3.854 . 1 536 48 PRO HD3 H 3.854 . 1 537 48 PRO C C 177.5 . 1 538 48 PRO CA C 65.461 . 1 539 48 PRO CB C 31.723 . 1 540 48 PRO CG C 27.826 . 1 541 48 PRO CD C 50.999 . 1 542 49 SER H H 7.754 . 1 543 49 SER HA H 4.414 . 1 544 49 SER HB2 H 4.041 . 2 545 49 SER HB3 H 3.889 . 2 546 49 SER C C 175.200 . 1 547 49 SER CA C 58.552 . 1 548 49 SER CB C 63.820 . 1 549 49 SER N N 109.7 . 1 550 50 GLY H H 8.194 . 1 551 50 GLY HA2 H 3.314 . 2 552 50 GLY HA3 H 4.354 . 2 553 50 GLY C C 173.700 . 1 554 50 GLY CA C 45.031 . 1 555 50 GLY N N 111.568 . 1 556 51 LYS H H 7.246 . 1 557 51 LYS HA H 4.246 . 1 558 51 LYS HB2 H 1.660 . 2 559 51 LYS HB3 H 1.603 . 2 560 51 LYS HG2 H 1.410 . 2 561 51 LYS HG3 H 1.316 . 2 562 51 LYS HD2 H 1.668 . 1 563 51 LYS HD3 H 1.668 . 1 564 51 LYS HE2 H 2.998 . 1 565 51 LYS HE3 H 2.998 . 1 566 51 LYS C C 175.900 . 1 567 51 LYS CA C 55.948 . 1 568 51 LYS CB C 32.893 . 1 569 51 LYS CG C 24.974 . 1 570 51 LYS CD C 28.918 . 1 571 51 LYS CE C 42.342 . 1 572 51 LYS N N 120.424 . 1 573 52 ILE H H 8.718 . 1 574 52 ILE HA H 4.670 . 1 575 52 ILE HB H 1.870 . 1 576 52 ILE HG12 H 1.603 . 2 577 52 ILE HG13 H 1.082 . 2 578 52 ILE HG2 H 0.839 . 1 579 52 ILE HD1 H 0.805 . 1 580 52 ILE C C 176.100 . 1 581 52 ILE CA C 60.261 . 1 582 52 ILE CB C 38.268 . 1 583 52 ILE CG1 C 27.734 . 1 584 52 ILE CG2 C 18.843 . 1 585 52 ILE CD1 C 12.186 . 1 586 52 ILE N N 125.588 . 1 587 53 LEU H H 9.558 . 1 588 53 LEU HA H 4.930 . 1 589 53 LEU HB2 H 2.187 . 2 590 53 LEU HB3 H 1.956 . 2 591 53 LEU HG H 1.958 . 1 592 53 LEU HD1 H 1.126 . 1 593 53 LEU HD2 H 1.043 . 1 594 53 LEU C C 175.800 . 1 595 53 LEU CA C 54.305 . 1 596 53 LEU CB C 44.080 . 1 597 53 LEU CG C 28.891 . 1 598 53 LEU CD1 C 25.195 . 1 599 53 LEU CD2 C 24.358 . 1 600 53 LEU N N 131.583 . 1 601 54 LYS H H 8.746 . 1 602 54 LYS HA H 5.463 . 1 603 54 LYS HB2 H 1.829 . 2 604 54 LYS HB3 H 1.722 . 2 605 54 LYS HG2 H 1.341 . 2 606 54 LYS HG3 H 1.516 . 2 607 54 LYS HD2 H 1.711 . 1 608 54 LYS HD3 H 1.711 . 1 609 54 LYS HE2 H 2.925 . 2 610 54 LYS HE3 H 2.969 . 2 611 54 LYS C C 176.200 . 1 612 54 LYS CA C 55.474 . 1 613 54 LYS CB C 35.349 . 1 614 54 LYS CG C 25.190 . 1 615 54 LYS CD C 29.741 . 1 616 54 LYS CE C 41.942 . 1 617 54 LYS N N 120.463 . 1 618 55 GLY H H 9.217 . 1 619 55 GLY HA2 H 4.347 . 2 620 55 GLY HA3 H 1.960 . 2 621 55 GLY C C 172.400 . 1 622 55 GLY CA C 43.890 . 1 623 55 GLY N N 114.284 . 1 624 56 LYS H H 8.015 . 1 625 56 LYS HA H 5.145 . 1 626 56 LYS HB2 H 1.559 . 1 627 56 LYS HB3 H 1.559 . 1 628 56 LYS HG2 H 1.217 . 1 629 56 LYS HG3 H 1.217 . 1 630 56 LYS HD2 H 1.630 . 1 631 56 LYS HD3 H 1.630 . 1 632 56 LYS HE2 H 2.920 . 1 633 56 LYS HE3 H 2.920 . 1 634 56 LYS C C 176.000 . 1 635 56 LYS CA C 54.614 . 1 636 56 LYS CB C 36.639 . 1 637 56 LYS CG C 24.623 . 1 638 56 LYS CD C 29.412 . 1 639 56 LYS CE C 41.559 . 1 640 56 LYS N N 118.868 . 1 641 57 ILE H H 8.693 . 1 642 57 ILE HA H 4.149 . 1 643 57 ILE HB H 2.176 . 1 644 57 ILE HG12 H 1.653 . 1 645 57 ILE HG13 H 1.653 . 1 646 57 ILE HG2 H 0.768 . 1 647 57 ILE HD1 H 0.788 . 1 648 57 ILE C C 177.200 . 1 649 57 ILE CA C 62.915 . 1 650 57 ILE CB C 36.286 . 1 651 57 ILE CG1 C 28.942 . 1 652 57 ILE CG2 C 18.136 . 1 653 57 ILE CD1 C 14.463 . 1 654 57 ILE N N 124.413 . 1 655 58 VAL H H 8.931 . 1 656 58 VAL HA H 4.652 . 1 657 58 VAL HB H 2.298 . 1 658 58 VAL HG1 H 0.976 . 1 659 58 VAL HG2 H 0.880 . 1 660 58 VAL C C 175.500 . 1 661 58 VAL CA C 62.104 . 1 662 58 VAL CB C 34.118 . 1 663 58 VAL CG1 C 22.114 . 1 664 58 VAL CG2 C 18.766 . 1 665 58 VAL N N 122.666 . 1 666 59 ARG H H 7.628 . 1 667 59 ARG HA H 4.667 . 1 668 59 ARG HB2 H 1.995 . 2 669 59 ARG HB3 H 1.869 . 2 670 59 ARG HG2 H 1.696 . 2 671 59 ARG HG3 H 1.882 . 2 672 59 ARG HD2 H 3.264 . 1 673 59 ARG HD3 H 3.264 . 1 674 59 ARG C C 175.000 . 1 675 59 ARG CA C 55.579 . 1 676 59 ARG CB C 34.890 . 1 677 59 ARG CG C 27.092 . 1 678 59 ARG CD C 43.755 . 1 679 59 ARG N N 117.696 . 1 680 60 VAL H H 8.647 . 1 681 60 VAL HA H 4.405 . 1 682 60 VAL HB H 2.284 . 1 683 60 VAL HG1 H 1.017 . 1 684 60 VAL HG2 H 0.942 . 1 685 60 VAL C C 173.700 . 1 686 60 VAL CA C 63.124 . 1 687 60 VAL CB C 32.087 . 1 688 60 VAL CG1 C 22.524 . 1 689 60 VAL CG2 C 19.324 . 1 690 60 VAL N N 117.604 . 1 691 61 HIS H H 8.397 . 1 692 61 HIS HA H 4.796 . 1 693 61 HIS HB2 H 2.723 . 2 694 61 HIS HB3 H 2.401 . 2 695 61 HIS C C 174.200 . 1 696 61 HIS CA C 55.883 . 1 697 61 HIS CB C 33.995 . 1 698 61 HIS N N 124.046 . 1 699 62 GLY H H 8.619 . 1 700 62 GLY HA2 H 4.014 . 2 701 62 GLY HA3 H 3.771 . 2 702 62 GLY C C 176.300 . 1 703 62 GLY CA C 45.006 . 1 704 62 GLY N N 114.965 . 1 705 63 THR H H 8.945 . 1 706 63 THR HA H 4.533 . 1 707 63 THR HB H 4.648 . 1 708 63 THR HG2 H 1.133 . 1 709 63 THR C C 175.200 . 1 710 63 THR CA C 61.793 . 1 711 63 THR CB C 69.548 . 1 712 63 THR CG2 C 21.741 . 1 713 63 THR N N 111.112 . 1 714 64 LYS H H 9.133 . 1 715 64 LYS HA H 4.588 . 1 716 64 LYS HB2 H 2.171 . 2 717 64 LYS HB3 H 1.669 . 2 718 64 LYS HG2 H 1.532 . 2 719 64 LYS HG3 H 1.390 . 2 720 64 LYS HD2 H 1.709 . 1 721 64 LYS HD3 H 1.709 . 1 722 64 LYS C C 175.500 . 1 723 64 LYS CA C 55.231 . 1 724 64 LYS CB C 32.452 . 1 725 64 LYS CG C 24.768 . 1 726 64 LYS CD C 28.732 . 1 727 64 LYS N N 122.500 . 1 728 65 GLY H H 7.987 . 1 729 65 GLY HA2 H 4.500 . 2 730 65 GLY HA3 H 3.135 . 2 731 65 GLY C C 171.300 . 1 732 65 GLY CA C 44.920 . 1 733 65 GLY N N 106.884 . 1 734 66 ALA H H 7.671 . 1 735 66 ALA HA H 4.911 . 1 736 66 ALA HB H 1.522 . 1 737 66 ALA C C 177.400 . 1 738 66 ALA CA C 52.232 . 1 739 66 ALA CB C 18.719 . 1 740 66 ALA N N 115.951 . 1 741 67 VAL H H 8.951 . 1 742 67 VAL HA H 4.875 . 1 743 67 VAL HB H 2.262 . 1 744 67 VAL HG1 H 0.966 . 1 745 67 VAL HG2 H 0.697 . 1 746 67 VAL C C 173.400 . 1 747 67 VAL CA C 59.368 . 1 748 67 VAL CB C 36.262 . 1 749 67 VAL CG1 C 23.209 . 1 750 67 VAL CG2 C 17.953 . 1 751 67 VAL N N 108.601 . 1 752 68 ARG H H 9.043 . 1 753 68 ARG HA H 5.179 . 1 754 68 ARG HB2 H 1.530 . 2 755 68 ARG HB3 H 1.624 . 2 756 68 ARG HG2 H 1.312 . 2 757 68 ARG HG3 H 1.528 . 2 758 68 ARG HD2 H 3.039 . 2 759 68 ARG HD3 H 3.018 . 2 760 68 ARG C C 175.000 . 1 761 68 ARG CA C 54.632 . 1 762 68 ARG CB C 32.597 . 1 763 68 ARG CG C 28.466 . 1 764 68 ARG CD C 44.516 . 1 765 68 ARG N N 118.441 . 1 766 69 ALA H H 9.561 . 1 767 69 ALA HA H 5.409 . 1 768 69 ALA HB H 1.054 . 1 769 69 ALA C C 174.400 . 1 770 69 ALA CA C 49.830 . 1 771 69 ALA CB C 23.932 . 1 772 69 ALA N N 126.495 . 1 773 70 ARG H H 8.692 . 1 774 70 ARG HA H 5.169 . 1 775 70 ARG HB2 H 1.722 . 2 776 70 ARG HB3 H 1.685 . 2 777 70 ARG HG2 H 1.493 . 2 778 70 ARG HG3 H 1.621 . 2 779 70 ARG HD2 H 3.203 . 1 780 70 ARG HD3 H 3.203 . 1 781 70 ARG C C 175.700 . 1 782 70 ARG CA C 55.090 . 1 783 70 ARG CB C 33.544 . 1 784 70 ARG CG C 27.813 . 1 785 70 ARG CD C 43.602 . 1 786 70 ARG N N 122.321 . 1 787 71 PHE H H 9.442 . 1 788 71 PHE HA H 4.859 . 1 789 71 PHE HB2 H 3.259 . 2 790 71 PHE HB3 H 2.973 . 2 791 71 PHE C C 175.700 . 1 792 71 PHE CA C 57.465 . 1 793 71 PHE CB C 41.819 . 1 794 71 PHE N N 128.794 . 1 795 72 GLU H H 8.968 . 1 796 72 GLU HA H 4.242 . 1 797 72 GLU HB2 H 2.208 . 1 798 72 GLU HB3 H 2.208 . 1 799 72 GLU HG2 H 2.441 . 1 800 72 GLU HG3 H 2.441 . 1 801 72 GLU C C 176.500 . 1 802 72 GLU CA C 58.604 . 1 803 72 GLU CB C 30.263 . 1 804 72 GLU CG C 36.515 . 1 805 72 GLU N N 121.197 . 1 806 73 LYS H H 8.123 . 1 807 73 LYS HA H 4.514 . 1 808 73 LYS HB2 H 1.996 . 2 809 73 LYS HB3 H 1.836 . 2 810 73 LYS HG2 H 1.503 . 2 811 73 LYS HG3 H 1.522 . 2 812 73 LYS HD2 H 1.773 . 2 813 73 LYS HD3 H 1.703 . 2 814 73 LYS HE2 H 3.061 . 1 815 73 LYS HE3 H 3.061 . 1 816 73 LYS C C 175.300 . 1 817 73 LYS CA C 54.839 . 1 818 73 LYS CB C 34.555 . 1 819 73 LYS CG C 24.907 . 1 820 73 LYS CD C 29.197 . 1 821 73 LYS CE C 42.365 . 1 822 73 LYS N N 117.266 . 1 823 74 GLY H H 8.138 . 1 824 74 GLY HA2 H 3.733 . 2 825 74 GLY HA3 H 3.734 . 2 826 74 GLY C C 173.300 . 1 827 74 GLY CA C 45.289 . 1 828 74 GLY N N 105.973 . 1 829 75 LEU H H 7.924 . 1 830 75 LEU HA H 4.337 . 1 831 75 LEU HB2 H 1.091 . 2 832 75 LEU HB3 H 0.765 . 2 833 75 LEU HG H 0.967 . 1 834 75 LEU HD1 H -0.115 . 1 835 75 LEU HD2 H 0.045 . 1 836 75 LEU CA C 52.387 . 1 837 75 LEU CB C 41.391 . 1 838 75 LEU CG C 27.154 . 1 839 75 LEU CD1 C 24.465 . 1 840 75 LEU CD2 C 23.345 . 1 841 75 LEU N N 122.540 . 1 842 76 PRO HA H 4.527 . 1 843 76 PRO HB2 H 2.120 . 1 844 76 PRO HB3 H 2.120 . 1 845 76 PRO HG2 H 2.178 . 2 846 76 PRO HG3 H 1.911 . 2 847 76 PRO HD2 H 3.727 . 2 848 76 PRO HD3 H 3.233 . 2 849 76 PRO C C 176.700 . 1 850 76 PRO CA C 62.467 . 1 851 76 PRO CB C 32.055 . 1 852 76 PRO CG C 27.436 . 1 853 76 PRO CD C 50.222 . 1 854 77 GLY H H 8.346 . 1 855 77 GLY HA2 H 3.912 . 2 856 77 GLY HA3 H 3.836 . 2 857 77 GLY C C 174.900 . 1 858 77 GLY CA C 46.447 . 1 859 77 GLY N N 107.966 . 1 860 78 GLN H H 8.226 . 1 861 78 GLN HA H 4.244 . 1 862 78 GLN HB2 H 2.130 . 2 863 78 GLN HB3 H 2.062 . 2 864 78 GLN HG2 H 2.401 . 1 865 78 GLN HG3 H 2.401 . 1 866 78 GLN HE21 H 7.598 . 1 867 78 GLN HE22 H 6.917 . 1 868 78 GLN C C 175.500 . 1 869 78 GLN CA C 57.091 . 1 870 78 GLN CB C 28.933 . 1 871 78 GLN CG C 34.254 . 1 872 78 GLN N N 118.286 . 1 873 78 GLN NE2 N 112.2 . 1 874 79 ALA H H 7.890 . 1 875 79 ALA HA H 4.211 . 1 876 79 ALA HB H 0.491 . 1 877 79 ALA C C 177.100 . 1 878 79 ALA CA C 52.573 . 1 879 79 ALA CB C 19.067 . 1 880 79 ALA N N 122.012 . 1 881 80 LEU H H 7.340 . 1 882 80 LEU HA H 3.548 . 1 883 80 LEU HB2 H 1.675 . 2 884 80 LEU HB3 H 1.366 . 2 885 80 LEU HG H 1.519 . 1 886 80 LEU HD1 H 0.864 . 1 887 80 LEU HD2 H 0.552 . 1 888 80 LEU C C 178.200 . 1 889 80 LEU CA C 57.059 . 1 890 80 LEU CB C 41.010 . 1 891 80 LEU CG C 26.949 . 1 892 80 LEU CD1 C 25.050 . 1 893 80 LEU CD2 C 23.702 . 1 894 80 LEU N N 117.413 . 1 895 81 GLY H H 8.704 . 1 896 81 GLY HA2 H 3.477 . 2 897 81 GLY HA3 H 4.176 . 2 898 81 GLY C C 173.200 . 1 899 81 GLY CA C 45.500 . 1 900 81 GLY N N 113.076 . 1 901 82 ASP H H 8.092 . 1 902 82 ASP HA H 4.711 . 1 903 82 ASP HB2 H 2.964 . 1 904 82 ASP HB3 H 2.964 . 1 905 82 ASP C C 175.400 . 1 906 82 ASP CA C 53.447 . 1 907 82 ASP CB C 42.306 . 1 908 82 ASP N N 120.648 . 1 909 83 TYR H H 8.637 . 1 910 83 TYR HA H 5.725 . 1 911 83 TYR HB2 H 3.140 . 2 912 83 TYR HB3 H 2.975 . 2 913 83 TYR C C 176.800 . 1 914 83 TYR CA C 57.359 . 1 915 83 TYR CB C 40.594 . 1 916 83 TYR N N 117.015 . 1 917 84 VAL H H 8.747 . 1 918 84 VAL HA H 5.006 . 1 919 84 VAL HB H 2.204 . 1 920 84 VAL HG1 H 0.946 . 1 921 84 VAL HG2 H 0.520 . 1 922 84 VAL C C 175.200 . 1 923 84 VAL CA C 58.855 . 1 924 84 VAL CB C 35.371 . 1 925 84 VAL CG1 C 22.928 . 1 926 84 VAL CG2 C 18.193 . 1 927 84 VAL N N 111.283 . 1 928 85 GLU H H 8.384 . 1 929 85 GLU HA H 5.129 . 1 930 85 GLU HB2 H 1.951 . 2 931 85 GLU HB3 H 1.842 . 2 932 85 GLU HG2 H 2.369 . 2 933 85 GLU HG3 H 2.089 . 2 934 85 GLU C C 174.900 . 1 935 85 GLU CA C 55.209 . 1 936 85 GLU CB C 33.531 . 1 937 85 GLU CG C 37.237 . 1 938 85 GLU N N 118.476 . 1 939 86 ILE H H 9.344 . 1 940 86 ILE HA H 4.951 . 1 941 86 ILE HB H 1.809 . 1 942 86 ILE HG12 H 0.852 . 2 943 86 ILE HG13 H 1.538 . 2 944 86 ILE HG2 H 0.775 . 1 945 86 ILE HD1 H 0.680 . 1 946 86 ILE C C 176.000 . 1 947 86 ILE CA C 60.535 . 1 948 86 ILE CB C 39.154 . 1 949 86 ILE CG1 C 28.083 . 1 950 86 ILE CG2 C 18.081 . 1 951 86 ILE CD1 C 14.011 . 1 952 86 ILE N N 124.495 . 1 953 87 VAL H H 9.037 . 1 954 87 VAL HA H 4.373 . 1 955 87 VAL HB H 2.135 . 1 956 87 VAL HG1 H 0.922 . 2 957 87 VAL HG2 H 0.821 . 2 958 87 VAL C C 175.000 . 1 959 87 VAL CA C 62.421 . 1 960 87 VAL CB C 34.034 . 1 961 87 VAL CG1 C 21.441 . 2 962 87 VAL CG2 C 20.565 . 2 963 87 VAL N N 127.350 . 1 964 88 LEU H H 8.505 . 1 965 88 LEU HA H 4.487 . 1 966 88 LEU HB2 H 1.566 . 1 967 88 LEU HB3 H 1.566 . 1 968 88 LEU HG H 1.566 . 1 969 88 LEU HD1 H 0.858 . 1 970 88 LEU HD2 H 0.793 . 1 971 88 LEU C C 176.600 . 1 972 88 LEU CA C 54.785 . 1 973 88 LEU CB C 42.472 . 1 974 88 LEU CG C 27.524 . 1 975 88 LEU CD1 C 25.084 . 1 976 88 LEU CD2 C 23.884 . 1 977 88 LEU N N 126.889 . 1 978 89 GLU H H 8.499 . 1 979 89 GLU HA H 4.303 . 1 980 89 GLU HB2 H 1.957 . 2 981 89 GLU HB3 H 1.850 . 2 982 89 GLU HG2 H 2.174 . 2 983 89 GLU HG3 H 2.131 . 2 984 89 GLU C C 177.800 . 1 985 89 GLU CA C 56.541 . 1 986 89 GLU CB C 31.037 . 1 987 89 GLU CG C 36.479 . 1 988 89 GLU N N 122.231 . 1 989 90 HIS H H 8.461 . 1 990 90 HIS CA C 57.480 . 1 991 90 HIS N N 120.947 . 1 992 91 HIS H H 8.101 . 1 993 91 HIS N N 125.473 . 1 stop_ save_ save_Assigned_chemical_shift_list_2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_PfR48.NC.RX.7.85 stop_ _Sample_conditions_label $Sample_condition_list_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name PfR48 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 10 TYR HD1 H 6.941 . 1 2 10 TYR HD2 H 6.941 . 1 3 10 TYR HE1 H 6.570 . 1 4 10 TYR HE2 H 6.570 . 1 5 10 TYR CD1 C 132.969 . 1 6 10 TYR CD2 C 132.969 . 1 7 10 TYR CE1 C 117.911 . 1 8 10 TYR CE2 C 117.911 . 1 9 45 TRP HD1 H 7.324 . 1 10 45 TRP HE1 H 11.453 . 3 11 45 TRP HE3 H 7.223 . 1 12 45 TRP HZ2 H 7.351 . 1 13 45 TRP HZ3 H 6.826 . 1 14 45 TRP HH2 H 6.989 . 1 15 45 TRP CD1 C 126.667 . 1 16 45 TRP CE3 C 120.611 . 1 17 45 TRP CZ2 C 114.010 . 1 18 45 TRP CZ3 C 120.464 . 1 19 45 TRP CH2 C 122.925 . 1 20 45 TRP NE1 N 133.891 . 3 21 71 PHE HD1 H 7.140 . 1 22 71 PHE HD2 H 7.140 . 1 23 71 PHE HE1 H 7.047 . 1 24 71 PHE HE2 H 7.047 . 1 25 71 PHE HZ H 6.792 . 1 26 71 PHE CD1 C 131.924 . 1 27 71 PHE CD2 C 131.924 . 1 28 71 PHE CE1 C 130.815 . 1 29 71 PHE CE2 C 130.815 . 1 30 71 PHE CZ C 128.373 . 1 31 83 TYR HD1 H 7.267 . 1 32 83 TYR HD2 H 7.267 . 1 33 83 TYR HE1 H 6.865 . 1 34 83 TYR HE2 H 6.865 . 1 35 83 TYR CD1 C 132.956 . 1 36 83 TYR CD2 C 132.956 . 1 37 83 TYR CE1 C 118.353 . 1 38 83 TYR CE2 C 118.353 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_JNH_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_PfR48.NC.RX.7.85 stop_ _Sample_conditions_label $Sample_condition_list_1 _Spectrometer_frequency_1H 750 _Mol_system_component_name PfR48 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 3 ILE H 3 ILE HA 8.5 ? ? 1.5 3JHNHA 4 LYS H 4 LYS HA 7.1 ? ? 1.5 3JHNHA 6 VAL H 6 VAL HA 7.3 ? ? 1.5 3JHNHA 9 SER H 9 SER HA 6.64 ? ? 1.5 3JHNHA 11 ARG H 11 ARG HA 7.84 ? ? 1.5 3JHNHA 16 ASN H 16 ASN HA 6.72 ? ? 1.5 3JHNHA 22 MET H 22 MET HA 8.32 ? ? 1.5 3JHNHA 25 LYS H 25 LYS HA 8.04 ? ? 1.5 3JHNHA 30 ASN H 30 ASN HA 8.95 ? ? 1.5 3JHNHA 31 SER H 31 SER HA 6.46 ? ? 1.5 3JHNHA 33 GLU H 33 GLU HA 4.22 ? ? 1.5 3JHNHA 35 ALA H 35 ALA HA 3.69 ? ? 1.5 3JHNHA 36 SER H 36 SER HA 2.62 ? ? 1.5 3JHNHA 37 LYS H 37 LYS HA 5.11 ? ? 1.5 3JHNHA 38 LEU H 38 LEU HA 7.03 ? ? 1.5 3JHNHA 39 ILE H 39 ILE HA 2.91 ? ? 1.5 3JHNHA 41 ARG H 41 ARG HA 5.55 ? ? 1.5 3JHNHA 43 VAL H 43 VAL HA 7.68 ? ? 1.5 3JHNHA 45 TRP H 45 TRP HA 8.23 ? ? 1.5 3JHNHA 46 LYS H 46 LYS HA 7.15 ? ? 1.5 3JHNHA 47 SER H 47 SER HA 4.04 ? ? 1.5 3JHNHA 51 LYS H 51 LYS HA 5.97 ? ? 1.5 3JHNHA 52 ILE H 52 ILE HA 7.12 ? ? 1.5 3JHNHA 53 LEU H 53 LEU HA 8.39 ? ? 1.5 3JHNHA 54 LYS H 54 LYS HA 6.99 ? ? 1.5 3JHNHA 56 LYS H 56 LYS HA 7.71 ? ? 1.5 3JHNHA 58 VAL H 58 VAL HA 9.04 ? ? 1.5 3JHNHA 61 HIS H 61 HIS HA 8.3 ? ? 1.5 3JHNHA 63 THR H 63 THR HA 8.49 ? ? 1.5 3JHNHA 64 LYS H 64 LYS HA 8.21 ? ? 1.5 3JHNHA 66 ALA H 66 ALA HA 4.76 ? ? 1.5 3JHNHA 67 VAL H 67 VAL HA 6.75 ? ? 1.5 3JHNHA 68 ARG H 68 ARG HA 7.72 ? ? 1.5 3JHNHA 69 ALA H 69 ALA HA 8.34 ? ? 1.5 3JHNHA 70 ARG H 70 ARG HA 8.06 ? ? 1.5 3JHNHA 71 PHE H 71 PHE HA 8.51 ? ? 1.5 3JHNHA 73 LYS H 73 LYS HA 6.91 ? ? 1.5 3JHNHA 82 ASP H 82 ASP HA 5.62 ? ? 1.5 3JHNHA 84 VAL H 84 VAL HA 8.3 ? ? 1.5 3JHNHA 85 GLU H 85 GLU HA 8.34 ? ? 1.5 3JHNHA 88 LEU H 88 LEU HA 6.76 ? ? 1.5 3JHNHA 89 GLU H 89 GLU HA 6.26 ? ? 1.5 stop_ save_