data_6922 #Corrected using PDB structure: 2D3DA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 86 Y C 181.32 175.32 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 -0.46 -0.30 0.08 -0.61 0.01 # #bmr6922.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6922.str file): #HA CA CB CO N HN #N/A -0.38 -0.38 +0.08 -0.61 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.17 +/-0.17 +/-0.17 +/-0.41 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.839 0.967 0.995 0.690 0.869 0.758 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.148 0.790 0.772 0.764 1.818 0.340 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Vts1 SAM domain in the presence of RNA ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Edwards Thomas A. . 2 Butterwick Joel A. . 3 Palmer Arthur G. . 4 Aggarwal Aneel K. . stop_ _BMRB_accession_number 6922 _BMRB_flat_file_name bmr6922.str _Entry_type new _Submission_date 2005-12-12 _Accession_date 2005-12-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details "1H, 13C and 15N chemical shifts and 1H-15N residual dipolar couplings" loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 RDCs 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 495 "13C chemical shifts" 399 "15N chemical shifts" 89 RDCs 46 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of the Vts1 SAM Domain in the Presence of RNA ; _Citation_status published _Citation_type journal _PubMed_ID 16405996 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Edwards Thomas A. . 2 Butterwick Joel A. . 3 Zeng Lei . . 4 Gupta Yogesh K. . 5 Wang Xin . . 6 Wharton Robin P. . 7 Palmer Arthur G. 3rd 8 Aggarwal Aneel K. . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 loop_ _Keyword Vts1 SAM stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "Vts1:RNA dimer" _Abbreviation_common "Vts1:RNA dimer" loop_ _Mol_system_component_name _Mol_label Vts1 $Vts1 "RNA 13nt" $RNA stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" _Details ; Vts1 (438-523) RNA 13nt (GGCUCUGGCAGCC) ; save_ ######################## # Monomeric polymers # ######################## save_Vts1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Vts1 (438-523)" _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; SNSSMNPKSLTDPKLLKNIP MWLKSLRLHKYSDALSGTPW IELIYLDDETLEKKGVLALG ARRKLLKAFGIVIDYKERDL IDRSAY ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASN 3 SER 4 SER 5 MET 6 ASN 7 PRO 8 LYS 9 SER 10 LEU 11 THR 12 ASP 13 PRO 14 LYS 15 LEU 16 LEU 17 LYS 18 ASN 19 ILE 20 PRO 21 MET 22 TRP 23 LEU 24 LYS 25 SER 26 LEU 27 ARG 28 LEU 29 HIS 30 LYS 31 TYR 32 SER 33 ASP 34 ALA 35 LEU 36 SER 37 GLY 38 THR 39 PRO 40 TRP 41 ILE 42 GLU 43 LEU 44 ILE 45 TYR 46 LEU 47 ASP 48 ASP 49 GLU 50 THR 51 LEU 52 GLU 53 LYS 54 LYS 55 GLY 56 VAL 57 LEU 58 ALA 59 LEU 60 GLY 61 ALA 62 ARG 63 ARG 64 LYS 65 LEU 66 LEU 67 LYS 68 ALA 69 PHE 70 GLY 71 ILE 72 VAL 73 ILE 74 ASP 75 TYR 76 LYS 77 GLU 78 ARG 79 ASP 80 LEU 81 ILE 82 ASP 83 ARG 84 SER 85 ALA 86 TYR stop_ _Sequence_homology_query_date 2006-06-22 _Sequence_homology_query_revised_last_date 2006-05-02 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 BMRB 6956 Vts1p 72.27 119 100 100 1e-42 PDB 2FE9 "A Chain A, Solution Structure Of The Vts1Sam Domain In The Presence Of Rna" 100.00 86 100 100 1e-42 PDB 2D3D "A Chain A, Crystal Structure Of The RnaBinding Sam Domain Of Saccharomyces Cerevisiae Vts1" 97.73 88 100 100 1e-42 PDB 2F8K "A Chain A, Sequence Specific Recognition OfRna Hairpins By The Sam Domain Of Vts1" 97.73 88 100 100 1e-42 PDB 2ES6 "A Chain A, Structure Of The Sam Domain OfVts1p" 85.15 101 100 100 2e-39 PDB 2ESE "A Chain A, Structure Of The Sam Domain OfVts1p In Complex With Rna" 85.15 101 100 100 2e-39 PDB 2B6G "A Chain A, Rna Recognition By The Vts1 SamDomain" 72.27 119 100 100 1e-42 EMBL CAA99688.1 "unnamed protein product [Saccharomycescerevisiae]" 16.44 523 100 100 1e-42 REF NP_015004.1 "Protein of unknown function, showsgenetic interactions with Vti1p, which is a v-SNAREinvolved in cis-Golgi membrane traffic; Vts1p[Saccharomyces cerevisiae]" 16.44 523 100 100 1e-42 SWISS-PROT Q08831 "VTS1_YEAST Protein VTS1 (VTI1-2 suppressorprotein 1)" 16.44 523 100 100 1e-42 stop_ save_ save_RNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common TCE _Mol_thiol_state "not present" _Residue_count 13 _Mol_residue_sequence ; GGCUCUGGCAGCC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 C 4 U 5 C 6 U 7 G 8 G 9 C 10 A 11 G 12 C 13 C stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Vts1 ; Baker's yeast ; 4932 Eukaryota Fungi Saccharomyces cerevisiae $RNA "Drosophila melanogaster" 7227 Eukaryota Metazoa Drosophila melanogaster 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 $Vts1 "recombinant technology" "E. coli" ? ? ? ? $RNA "chemically synthesis" ? ? ? ? ? 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 $Vts1 0.5 mM "[U-13C; U-15N]" $RNA 0.5 mM ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer ? _Model ? _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N HSQC" _Sample_label $sample_1 save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HCCH-COSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_13C-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY _Sample_label $sample_1 save_ save_15N-NOESY _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _Sample_label $sample_1 save_ save_H(CCO)NH _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.25 0.05 pH temperature 303 1 K 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_ _Experiment_label $1H15N_HSQC $HNCA $HN(CO)CA $HNCO $HN(CA)CO $HNCACB $HCCH-COSY $13C-NOESY $15N-NOESY $H(CCO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Vts1 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 ASN HD21 H 7.72 0.01 1 2 2 ASN HD22 H 7.73 0.01 1 3 2 ASN CB C 39.15 0.1 1 4 2 ASN CG C 176.72 0.1 1 5 2 ASN ND2 N 113.61 0.1 1 6 3 SER HA H 4.46 0.01 1 7 3 SER HB2 H 3.86 0.01 1 8 3 SER HB3 H 3.95 0.01 1 9 3 SER C C 175.74 0.1 1 10 3 SER CA C 58.78 0.1 1 11 3 SER CB C 63.46 0.1 1 12 4 SER H H 8.37 0.01 1 13 4 SER HA H 4.33 0.01 1 14 4 SER HB2 H 3.86 0.01 1 15 4 SER C C 174.55 0.1 1 16 4 SER CA C 59.00 0.1 1 17 4 SER CB C 63.44 0.1 1 18 4 SER N N 118.39 0.1 1 19 5 MET H H 7.92 0.01 1 20 5 MET HA H 4.35 0.01 1 21 5 MET HB2 H 1.77 0.01 1 22 5 MET HB3 H 1.89 0.01 1 23 5 MET HG2 H 2.24 0.01 1 24 5 MET HG3 H 2.44 0.01 1 25 5 MET HE H 1.89 0.01 1 27 5 MET CA C 54.20 0.1 1 28 5 MET CB C 31.81 0.1 1 29 5 MET CG C 32.58 0.1 1 30 5 MET CE C 17.68 0.1 1 31 5 MET N N 119.95 0.1 1 32 6 ASN H H 7.99 0.01 1 33 6 ASN HA H 4.90 0.01 1 34 6 ASN HB2 H 2.83 0.01 1 35 6 ASN HB3 H 2.93 0.01 1 36 6 ASN HD21 H 7.03 0.01 1 37 6 ASN HD22 H 7.76 0.01 1 38 6 ASN CA C 50.53 0.1 1 39 6 ASN CB C 39.43 0.1 1 40 6 ASN CG C 176.77 0.1 1 42 6 ASN ND2 N 113.65 0.1 1 43 7 PRO HA H 3.78 0.01 1 44 7 PRO HB2 H 1.57 0.01 1 45 7 PRO HB3 H 1.63 0.01 1 46 7 PRO HG2 H 1.91 0.01 1 47 7 PRO HG3 H 2.13 0.01 1 48 7 PRO HD2 H 3.85 0.01 1 49 7 PRO HD3 H 4.00 0.01 1 50 7 PRO C C 177.98 0.1 1 51 7 PRO CA C 65.36 0.1 1 52 7 PRO CB C 32.07 0.1 1 53 7 PRO CG C 27.55 0.1 1 54 7 PRO CD C 50.86 0.1 1 55 8 LYS H H 8.05 0.01 1 56 8 LYS HA H 3.82 0.01 1 57 8 LYS HB2 H 1.80 0.01 1 58 8 LYS HG2 H 1.44 0.01 1 59 8 LYS HG3 H 1.51 0.01 1 60 8 LYS HD2 H 1.71 0.01 1 61 8 LYS HE2 H 3.02 0.01 1 62 8 LYS C C 178.27 0.1 1 63 8 LYS CA C 58.67 0.1 1 64 8 LYS CB C 31.83 0.1 1 65 8 LYS CG C 25.03 0.1 1 66 8 LYS CD C 28.85 0.1 1 67 8 LYS CE C 41.82 0.1 1 68 8 LYS N N 116.27 0.1 1 69 9 SER H H 7.31 0.01 1 70 9 SER HA H 4.41 0.01 1 71 9 SER HB2 H 3.81 0.01 1 72 9 SER HB3 H 3.87 0.01 1 73 9 SER C C 176.19 0.1 1 74 9 SER CA C 60.15 0.1 1 75 9 SER CB C 62.80 0.1 1 76 9 SER N N 112.78 0.1 1 77 10 LEU H H 7.65 0.01 1 78 10 LEU HA H 4.02 0.01 1 79 10 LEU HB2 H 1.38 0.01 1 80 10 LEU HB3 H 1.58 0.01 1 81 10 LEU HG H 1.66 0.01 1 82 10 LEU HD1 H 0.56 0.01 1 83 10 LEU HD2 H 0.79 0.01 1 84 10 LEU C C 177.76 0.1 1 85 10 LEU CA C 56.39 0.1 1 86 10 LEU CB C 43.74 0.1 1 87 10 LEU CG C 26.38 0.1 1 88 10 LEU CD1 C 23.76 0.1 1 89 10 LEU CD2 C 26.67 0.1 1 90 10 LEU N N 115.86 0.1 1 91 11 THR H H 6.99 0.01 1 92 11 THR HA H 4.16 0.01 1 93 11 THR HB H 4.39 0.01 1 94 11 THR HG2 H 0.85 0.01 1 95 11 THR C C 172.63 0.1 1 96 11 THR CA C 59.43 0.1 1 97 11 THR CB C 68.50 0.1 1 98 11 THR CG2 C 20.98 0.1 1 99 11 THR N N 99.50 0.1 1 100 12 ASP H H 6.96 0.01 1 101 12 ASP HA H 4.67 0.01 1 102 12 ASP HB2 H 2.85 0.01 1 103 12 ASP HB3 H 2.96 0.01 1 104 12 ASP C C 176.43 0.1 1 105 12 ASP CA C 51.86 0.1 1 106 12 ASP CB C 42.19 0.1 1 108 13 PRO HA H 3.80 0.01 1 109 13 PRO HB2 H 1.71 0.01 1 110 13 PRO HG2 H 1.91 0.01 1 111 13 PRO HG3 H 2.11 0.01 1 112 13 PRO HD2 H 4.00 0.01 1 113 13 PRO HD3 H 4.13 0.01 1 114 13 PRO C C 177.77 0.1 1 115 13 PRO CA C 65.16 0.1 1 116 13 PRO CB C 32.53 0.1 1 117 13 PRO CG C 28.11 0.1 1 118 13 PRO CD C 50.76 0.1 1 119 14 LYS H H 8.15 0.01 1 120 14 LYS HA H 3.96 0.01 1 121 14 LYS HB2 H 1.73 0.01 1 122 14 LYS HB3 H 1.84 0.01 1 123 14 LYS HG2 H 1.45 0.01 1 124 14 LYS HD2 H 1.71 0.01 1 125 14 LYS HE2 H 3.00 0.01 1 126 14 LYS C C 179.15 0.1 1 127 14 LYS CA C 58.58 0.1 1 128 14 LYS CB C 31.72 0.1 1 129 14 LYS CG C 25.11 0.1 1 130 14 LYS CD C 28.94 0.1 1 131 14 LYS CE C 41.79 0.1 1 132 14 LYS N N 114.29 0.1 1 133 15 LEU H H 7.44 0.01 1 134 15 LEU HA H 4.36 0.01 1 135 15 LEU HB2 H 1.56 0.01 1 136 15 LEU HB3 H 2.07 0.01 1 137 15 LEU HG H 1.67 0.01 1 138 15 LEU HD1 H 0.77 0.01 1 139 15 LEU HD2 H 1.02 0.01 1 140 15 LEU C C 178.89 0.1 1 141 15 LEU CA C 56.51 0.1 1 142 15 LEU CB C 42.45 0.1 1 143 15 LEU CG C 27.15 0.1 1 144 15 LEU CD1 C 23.38 0.1 1 145 15 LEU CD2 C 24.90 0.1 1 146 15 LEU N N 117.26 0.1 1 147 16 LEU H H 8.23 0.01 1 148 16 LEU HA H 3.38 0.01 1 149 16 LEU HB2 H -0.23 0.01 1 150 16 LEU HB3 H 0.80 0.01 1 151 16 LEU HG H 1.11 0.01 1 152 16 LEU HD1 H -0.65 0.01 1 153 16 LEU HD2 H 0.00 0.01 1 154 16 LEU C C 178.01 0.1 1 155 16 LEU CA C 57.34 0.1 1 156 16 LEU CB C 39.60 0.1 1 157 16 LEU CG C 25.40 0.1 1 158 16 LEU CD1 C 25.01 0.1 1 159 16 LEU CD2 C 20.38 0.1 1 160 16 LEU N N 118.50 0.1 1 161 17 LYS H H 6.98 0.01 1 162 17 LYS HA H 4.24 0.01 1 163 17 LYS HB2 H 1.74 0.01 1 164 17 LYS HB3 H 2.05 0.01 1 165 17 LYS HG2 H 1.55 0.01 1 166 17 LYS HG3 H 1.76 0.01 1 167 17 LYS HD2 H 1.82 0.01 1 168 17 LYS HE2 H 3.03 0.01 1 169 17 LYS HE3 H 3.08 0.01 1 170 17 LYS C C 175.45 0.1 1 171 17 LYS CA C 56.98 0.1 1 172 17 LYS CB C 32.37 0.1 1 173 17 LYS CG C 25.91 0.1 1 174 17 LYS CD C 28.91 0.1 1 175 17 LYS CE C 41.98 0.1 1 176 17 LYS N N 109.84 0.1 1 177 18 ASN H H 7.69 0.01 1 178 18 ASN HA H 5.01 0.01 1 179 18 ASN HB2 H 2.59 0.01 1 180 18 ASN HB3 H 3.20 0.01 1 181 18 ASN HD21 H 6.83 0.01 1 182 18 ASN HD22 H 7.75 0.01 1 183 18 ASN C C 173.73 0.1 1 184 18 ASN CA C 50.97 0.1 1 185 18 ASN CB C 38.48 0.1 1 186 18 ASN CG C 177.62 0.1 1 187 18 ASN N N 121.14 0.1 1 188 18 ASN ND2 N 111.57 0.1 1 189 19 ILE H H 8.94 0.01 1 190 19 ILE HA H 4.38 0.01 1 191 19 ILE HB H 2.40 0.01 1 192 19 ILE HG12 H 1.55 0.01 1 193 19 ILE HG13 H 1.79 0.01 1 194 19 ILE HG2 H 0.96 0.01 1 195 19 ILE HD1 H 0.46 0.01 1 196 19 ILE C C 175.26 0.1 1 197 19 ILE CA C 62.16 0.1 1 198 19 ILE CB C 33.41 0.1 1 199 19 ILE CG1 C 26.61 0.1 1 200 19 ILE CG2 C 17.27 0.1 1 201 19 ILE CD1 C 7.69 0.1 1 203 20 PRO HA H 4.39 0.01 1 204 20 PRO HB2 H 1.87 0.01 1 205 20 PRO HB3 H 2.52 0.01 1 206 20 PRO HG2 H 2.00 0.01 1 207 20 PRO HG3 H 2.29 0.01 1 208 20 PRO HD2 H 3.77 0.01 1 209 20 PRO HD3 H 4.05 0.01 1 210 20 PRO C C 180.34 0.1 1 211 20 PRO CA C 67.57 0.1 1 212 20 PRO CB C 31.47 0.1 1 213 20 PRO CG C 28.90 0.1 1 214 20 PRO CD C 49.69 0.1 1 215 21 MET H H 7.65 0.01 1 216 21 MET HA H 4.50 0.01 1 217 21 MET HB2 H 2.06 0.01 1 218 21 MET HB3 H 2.25 0.01 1 219 21 MET HG2 H 2.51 0.01 1 220 21 MET HG3 H 2.74 0.01 1 221 21 MET HE H 2.06 0.01 1 222 21 MET C C 179.40 0.1 1 223 21 MET CA C 57.01 0.1 1 224 21 MET CB C 32.34 0.1 1 225 21 MET CG C 32.88 0.1 1 226 21 MET CE C 16.99 0.1 1 227 21 MET N N 115.82 0.1 1 228 22 TRP H H 8.84 0.01 1 229 22 TRP HA H 3.89 0.01 1 230 22 TRP HB2 H 3.58 0.01 1 231 22 TRP HB3 H 3.70 0.01 1 232 22 TRP HD1 H 6.75 0.01 1 233 22 TRP HE1 H 10.65 0.01 1 234 22 TRP HE3 H 7.22 0.01 1 235 22 TRP HZ2 H 7.08 0.01 1 236 22 TRP HZ3 H 6.76 0.01 1 237 22 TRP HH2 H 7.04 0.01 1 238 22 TRP C C 180.36 0.1 1 239 22 TRP CA C 63.25 0.1 1 240 22 TRP CB C 28.83 0.1 1 241 22 TRP CD1 C 125.30 0.1 1 242 22 TRP CE3 C 119.48 0.1 1 243 22 TRP CZ2 C 112.91 0.1 1 244 22 TRP CZ3 C 121.08 0.1 1 245 22 TRP CH2 C 123.52 0.1 1 246 22 TRP N N 127.49 0.1 1 247 22 TRP NE1 N 131.33 0.1 1 248 23 LEU H H 9.65 0.01 1 249 23 LEU HA H 3.92 0.01 1 250 23 LEU HB2 H 1.04 0.01 1 251 23 LEU HB3 H 2.09 0.01 1 252 23 LEU HG H 2.27 0.01 1 253 23 LEU HD1 H 0.93 0.01 1 254 23 LEU HD2 H 1.06 0.01 1 255 23 LEU C C 181.17 0.1 1 256 23 LEU CA C 57.62 0.1 1 257 23 LEU CB C 40.86 0.1 1 258 23 LEU CG C 27.38 0.1 1 259 23 LEU CD1 C 26.98 0.1 1 260 23 LEU CD2 C 23.10 0.1 1 261 23 LEU N N 116.85 0.1 1 262 24 LYS H H 8.31 0.01 1 263 24 LYS HA H 4.43 0.01 1 264 24 LYS HB2 H 1.96 0.01 1 265 24 LYS HB3 H 2.14 0.01 1 266 24 LYS HG2 H 1.07 0.01 1 267 24 LYS HG3 H 1.39 0.01 1 268 24 LYS HD2 H 1.24 0.01 1 269 24 LYS HD3 H 1.39 0.01 1 270 24 LYS HE2 H 2.65 0.01 1 271 24 LYS C C 180.39 0.1 1 272 24 LYS CA C 59.38 0.1 1 273 24 LYS CB C 31.77 0.1 1 274 24 LYS CG C 24.48 0.1 1 275 24 LYS CD C 28.47 0.1 1 276 24 LYS CE C 41.83 0.1 1 277 24 LYS N N 122.06 0.1 1 278 25 SER H H 8.03 0.01 1 279 25 SER HA H 4.17 0.01 1 280 25 SER HB2 H 3.85 0.01 1 281 25 SER C C 174.95 0.1 1 282 25 SER CA C 61.82 0.1 1 283 25 SER CB C 62.17 0.1 1 284 25 SER N N 117.73 0.1 1 285 26 LEU H H 6.74 0.01 1 286 26 LEU HA H 4.25 0.01 1 287 26 LEU HB2 H 1.26 0.01 1 288 26 LEU HB3 H 1.40 0.01 1 289 26 LEU HG H 1.09 0.01 1 290 26 LEU HD1 H -0.25 0.01 1 291 26 LEU HD2 H 0.47 0.01 1 292 26 LEU C C 175.59 0.1 1 293 26 LEU CA C 54.05 0.1 1 294 26 LEU CB C 44.40 0.1 1 295 26 LEU CG C 25.74 0.1 1 296 26 LEU CD1 C 24.95 0.1 1 297 26 LEU CD2 C 23.27 0.1 1 298 26 LEU N N 119.42 0.1 1 299 27 ARG H H 8.34 0.01 1 300 27 ARG HA H 4.44 0.01 1 301 27 ARG HB2 H 2.10 0.01 1 302 27 ARG HB3 H 2.23 0.01 1 303 27 ARG HG2 H 1.72 0.01 1 304 27 ARG HG3 H 1.77 0.01 1 305 27 ARG HD2 H 3.37 0.01 1 306 27 ARG HE H 7.24 0.01 1 307 27 ARG C C 177.37 0.1 1 308 27 ARG CA C 57.86 0.1 1 309 27 ARG CB C 26.07 0.1 1 310 27 ARG CG C 28.47 0.1 1 311 27 ARG CD C 43.20 0.1 1 312 27 ARG CZ C 159.57 0.1 1 313 27 ARG N N 114.79 0.1 1 314 27 ARG NE N 85.97 0.1 1 315 28 LEU H H 8.48 0.01 1 316 28 LEU HA H 4.69 0.01 1 317 28 LEU HB2 H 1.40 0.01 1 318 28 LEU HB3 H 2.04 0.01 1 319 28 LEU HG H 1.54 0.01 1 320 28 LEU HD1 H 0.59 0.01 1 321 28 LEU HD2 H 0.88 0.01 1 322 28 LEU C C 176.05 0.1 1 323 28 LEU CA C 53.78 0.1 1 324 28 LEU CB C 43.93 0.1 1 325 28 LEU CG C 25.21 0.1 1 326 28 LEU CD1 C 26.35 0.1 1 327 28 LEU CD2 C 23.73 0.1 1 328 28 LEU N N 119.97 0.1 1 329 29 HIS H H 9.71 0.01 1 330 29 HIS HA H 4.13 0.01 1 331 29 HIS HB2 H 2.68 0.01 1 332 29 HIS HB3 H 3.33 0.01 1 333 29 HIS HD2 H 7.04 0.01 1 334 29 HIS HE1 H 7.57 0.01 1 335 29 HIS C C 177.44 0.1 1 336 29 HIS CA C 58.66 0.1 1 337 29 HIS CB C 29.33 0.1 1 338 29 HIS CD2 C 118.30 0.1 1 339 29 HIS CE1 C 138.66 0.1 1 340 29 HIS N N 120.07 0.1 1 341 30 LYS H H 8.38 0.01 1 342 30 LYS HA H 4.04 0.01 1 343 30 LYS HB2 H 0.99 0.01 1 344 30 LYS HB3 H 1.67 0.01 1 345 30 LYS HG2 H 0.01 0.01 1 346 30 LYS HG3 H 0.54 0.01 1 347 30 LYS HD2 H 1.55 0.01 1 348 30 LYS HE2 H 2.72 0.01 1 349 30 LYS HE3 H 2.88 0.01 1 350 30 LYS C C 177.25 0.1 1 351 30 LYS CA C 58.53 0.1 1 352 30 LYS CB C 31.39 0.1 1 353 30 LYS CG C 23.02 0.1 1 354 30 LYS CD C 29.35 0.1 1 355 30 LYS CE C 41.66 0.1 1 356 30 LYS N N 124.51 0.1 1 357 31 TYR H H 7.79 0.01 1 358 31 TYR HA H 4.91 0.01 1 359 31 TYR HB2 H 2.67 0.01 1 360 31 TYR HB3 H 3.38 0.01 1 361 31 TYR HD1 H 7.07 0.01 1 362 31 TYR HE1 H 6.81 0.01 1 363 31 TYR C C 175.15 0.1 1 364 31 TYR CA C 57.86 0.1 1 365 31 TYR CB C 37.06 0.1 1 366 31 TYR CD1 C 133.59 0.1 1 367 31 TYR N N 116.47 0.1 1 368 32 SER H H 7.80 0.01 1 369 32 SER HA H 3.96 0.01 1 370 32 SER HB2 H 4.06 0.01 1 371 32 SER C C 177.00 0.1 1 372 32 SER CA C 62.83 0.1 1 373 32 SER CB C 63.23 0.1 1 374 32 SER N N 115.88 0.1 1 375 33 ASP H H 8.82 0.01 1 376 33 ASP HA H 4.43 0.01 1 377 33 ASP HB2 H 2.70 0.01 1 378 33 ASP HB3 H 2.77 0.01 1 379 33 ASP C C 178.90 0.1 1 380 33 ASP CA C 57.49 0.1 1 381 33 ASP CB C 39.59 0.1 1 382 33 ASP N N 120.79 0.1 1 383 34 ALA H H 8.04 0.01 1 384 34 ALA HA H 4.28 0.01 1 385 34 ALA HB H 1.55 0.01 1 386 34 ALA C C 179.45 0.1 1 387 34 ALA CA C 54.47 0.1 1 388 34 ALA CB C 18.12 0.1 1 389 34 ALA N N 121.54 0.1 1 390 35 LEU H H 7.47 0.01 1 391 35 LEU HA H 4.55 0.01 1 392 35 LEU HB2 H 1.66 0.01 1 393 35 LEU HB3 H 1.72 0.01 1 394 35 LEU HG H 1.83 0.01 1 395 35 LEU HD1 H 0.70 0.01 1 396 35 LEU HD2 H 0.93 0.01 1 397 35 LEU C C 177.37 0.1 1 398 35 LEU CA C 54.35 0.1 1 399 35 LEU CB C 42.37 0.1 1 400 35 LEU CG C 26.59 0.1 1 401 35 LEU CD1 C 21.43 0.1 1 402 35 LEU CD2 C 25.91 0.1 1 403 35 LEU N N 112.39 0.1 1 404 36 SER H H 8.07 0.01 1 405 36 SER HA H 4.18 0.01 1 406 36 SER HB2 H 4.11 0.01 1 407 36 SER C C 175.68 0.1 1 408 36 SER CA C 60.75 0.1 1 410 36 SER N N 113.49 0.1 1 411 37 GLY H H 8.69 0.01 1 412 37 GLY HA2 H 3.99 0.01 1 414 37 GLY CA C 45.42 0.1 1 415 37 GLY N N 110.14 0.1 1 416 38 THR H H 7.82 0.01 1 417 38 THR HA H 4.70 0.01 1 418 38 THR HB H 4.01 0.01 1 419 38 THR HG2 H 1.17 0.01 1 420 38 THR CA C 59.73 0.1 1 421 38 THR CB C 70.43 0.1 1 422 38 THR CG2 C 20.94 0.1 1 424 39 PRO HA H 4.49 0.01 1 425 39 PRO HB2 H 1.82 0.01 1 426 39 PRO HB3 H 2.39 0.01 1 427 39 PRO HG2 H 1.86 0.01 1 428 39 PRO HG3 H 2.02 0.01 1 429 39 PRO HD2 H 3.76 0.01 1 430 39 PRO HD3 H 3.90 0.01 1 431 39 PRO C C 180.05 0.1 1 432 39 PRO CA C 62.25 0.1 1 433 39 PRO CB C 32.63 0.1 1 434 39 PRO CG C 27.47 0.1 1 435 39 PRO CD C 50.78 0.1 1 436 40 TRP H H 9.21 0.01 1 437 40 TRP HA H 3.90 0.01 1 438 40 TRP HB2 H 2.77 0.01 1 439 40 TRP HB3 H 3.38 0.01 1 440 40 TRP HD1 H 7.02 0.01 1 441 40 TRP HE1 H 10.20 0.01 1 442 40 TRP HE3 H 6.93 0.01 1 443 40 TRP HZ2 H 5.82 0.01 1 444 40 TRP HZ3 H 6.53 0.01 1 445 40 TRP HH2 H 6.70 0.01 1 446 40 TRP C C 175.85 0.1 1 447 40 TRP CA C 60.44 0.1 1 448 40 TRP CB C 26.84 0.1 1 449 40 TRP CD1 C 127.59 0.1 1 450 40 TRP CE3 C 119.67 0.1 1 451 40 TRP CZ2 C 113.96 0.1 1 452 40 TRP CZ3 C 121.10 0.1 1 453 40 TRP CH2 C 124.46 0.1 1 454 40 TRP N N 123.16 0.1 1 455 40 TRP NE1 N 129.43 0.1 1 456 41 ILE H H 5.77 0.01 1 457 41 ILE HA H 3.02 0.01 1 458 41 ILE HB H 0.49 0.01 1 459 41 ILE HG12 H 0.71 0.01 1 460 41 ILE HG2 H 0.14 0.01 1 461 41 ILE HD1 H 0.61 0.01 1 462 41 ILE C C 175.19 0.1 1 463 41 ILE CA C 63.48 0.1 1 464 41 ILE CB C 37.80 0.1 1 465 41 ILE CG1 C 28.10 0.1 1 466 41 ILE CG2 C 16.66 0.1 1 467 41 ILE CD1 C 14.10 0.1 1 468 41 ILE N N 115.00 0.1 1 469 42 GLU H H 6.99 0.01 1 470 42 GLU HA H 4.25 0.01 1 471 42 GLU HB2 H 1.73 0.01 1 472 42 GLU HB3 H 1.90 0.01 1 473 42 GLU HG2 H 2.06 0.01 1 474 42 GLU C C 178.43 0.1 1 475 42 GLU CA C 56.94 0.1 1 476 42 GLU CB C 31.43 0.1 1 477 42 GLU CG C 36.40 0.1 1 478 42 GLU N N 117.07 0.1 1 479 43 LEU H H 8.12 0.01 1 480 43 LEU HA H 3.49 0.01 1 481 43 LEU HB2 H 1.20 0.01 1 482 43 LEU HB3 H 1.47 0.01 1 483 43 LEU HG H 1.27 0.01 1 484 43 LEU HD1 H 0.63 0.01 1 485 43 LEU HD2 H 0.92 0.01 1 486 43 LEU C C 176.24 0.1 1 487 43 LEU CA C 57.50 0.1 1 488 43 LEU CB C 43.20 0.1 1 489 43 LEU CG C 25.62 0.1 1 490 43 LEU CD1 C 25.94 0.1 1 491 43 LEU CD2 C 24.04 0.1 1 492 43 LEU N N 122.06 0.1 1 493 44 ILE H H 6.88 0.01 1 494 44 ILE HA H 2.29 0.01 1 495 44 ILE HB H 1.71 0.01 1 496 44 ILE HG12 H 0.18 0.01 1 497 44 ILE HG13 H 0.98 0.01 1 498 44 ILE HG2 H 0.80 0.01 1 499 44 ILE HD1 H 0.66 0.01 1 500 44 ILE C C 174.45 0.1 1 501 44 ILE CA C 62.34 0.1 1 502 44 ILE CB C 36.76 0.1 1 503 44 ILE CG1 C 23.33 0.1 1 504 44 ILE CG2 C 15.14 0.1 1 505 44 ILE CD1 C 13.73 0.1 1 506 44 ILE N N 101.89 0.1 1 507 45 TYR H H 6.61 0.01 1 508 45 TYR HA H 4.40 0.01 1 509 45 TYR HB2 H 2.37 0.01 1 510 45 TYR HB3 H 3.39 0.01 1 511 45 TYR HD1 H 7.18 0.01 1 512 45 TYR HE1 H 6.72 0.01 1 513 45 TYR C C 176.36 0.1 1 514 45 TYR CA C 58.49 0.1 1 515 45 TYR CB C 38.54 0.1 1 516 45 TYR CD1 C 133.81 0.1 1 517 45 TYR CE1 C 118.04 0.1 1 518 45 TYR N N 113.99 0.1 1 519 46 LEU H H 7.48 0.01 1 520 46 LEU HA H 4.29 0.01 1 521 46 LEU HB2 H 1.28 0.01 1 522 46 LEU HB3 H 2.06 0.01 1 523 46 LEU HG H 2.16 0.01 1 524 46 LEU HD1 H 0.84 0.01 1 525 46 LEU HD2 H 0.88 0.01 1 526 46 LEU C C 175.43 0.1 1 527 46 LEU CA C 56.12 0.1 1 528 46 LEU CB C 42.21 0.1 1 529 46 LEU CG C 26.58 0.1 1 530 46 LEU CD1 C 22.50 0.1 1 531 46 LEU CD2 C 26.29 0.1 1 532 46 LEU N N 121.50 0.1 1 533 47 ASP H H 7.46 0.01 1 534 47 ASP HA H 4.81 0.01 1 535 47 ASP HB2 H 2.82 0.01 1 536 47 ASP HB3 H 3.22 0.01 1 538 47 ASP CA C 50.93 0.1 1 539 47 ASP CB C 42.59 0.1 1 540 47 ASP N N 116.80 0.1 1 541 48 ASP H H 8.52 0.01 1 542 48 ASP HA H 4.09 0.01 1 543 48 ASP HB2 H 2.60 0.01 1 544 48 ASP HB3 H 2.69 0.01 1 545 48 ASP CA C 59.15 0.1 1 546 48 ASP CB C 43.14 0.1 1 547 48 ASP N N 118.20 0.1 1 548 49 GLU H H 8.47 0.01 1 549 49 GLU HA H 4.12 0.01 1 550 49 GLU HB2 H 1.97 0.01 1 551 49 GLU HB3 H 2.12 0.01 1 552 49 GLU HG2 H 2.25 0.01 1 553 49 GLU HG3 H 2.36 0.01 1 554 49 GLU C C 179.75 0.1 1 555 49 GLU CA C 59.29 0.1 1 556 49 GLU CB C 29.45 0.1 1 557 49 GLU CG C 36.58 0.1 1 558 49 GLU N N 116.05 0.1 1 559 50 THR H H 8.45 0.01 1 560 50 THR HA H 4.19 0.01 1 561 50 THR HB H 3.89 0.01 1 562 50 THR HG2 H 1.29 0.01 1 563 50 THR C C 176.88 0.1 1 564 50 THR CA C 67.27 0.1 1 565 50 THR CB C 67.16 0.1 1 566 50 THR CG2 C 22.54 0.1 1 567 50 THR N N 117.03 0.1 1 568 51 LEU H H 8.65 0.01 1 569 51 LEU HA H 3.80 0.01 1 570 51 LEU HB2 H 0.92 0.01 1 571 51 LEU HB3 H 2.17 0.01 1 572 51 LEU HG H 1.98 0.01 1 573 51 LEU HD1 H 0.79 0.01 1 574 51 LEU HD2 H 0.92 0.01 1 575 51 LEU C C 178.89 0.1 1 576 51 LEU CA C 58.29 0.1 1 577 51 LEU CB C 42.05 0.1 1 578 51 LEU CG C 26.25 0.1 1 579 51 LEU CD1 C 26.47 0.1 1 580 51 LEU CD2 C 23.58 0.1 1 581 51 LEU N N 120.76 0.1 1 582 52 GLU H H 8.12 0.01 1 583 52 GLU HA H 3.82 0.01 1 584 52 GLU HB2 H 1.69 0.01 1 585 52 GLU HB3 H 2.19 0.01 1 586 52 GLU HG2 H 2.06 0.01 1 587 52 GLU HG3 H 2.13 0.01 1 588 52 GLU C C 180.62 0.1 1 589 52 GLU CA C 59.95 0.1 1 590 52 GLU CB C 29.00 0.1 1 591 52 GLU CG C 36.02 0.1 1 592 52 GLU N N 119.73 0.1 1 593 53 LYS H H 8.12 0.01 1 594 53 LYS HA H 4.00 0.01 1 595 53 LYS HB2 H 1.97 0.01 1 596 53 LYS HB3 H 2.03 0.01 1 597 53 LYS HG2 H 1.52 0.01 1 598 53 LYS HG3 H 1.68 0.01 1 599 53 LYS HD2 H 1.69 0.01 1 600 53 LYS HE2 H 2.96 0.01 1 601 53 LYS C C 179.17 0.1 1 602 53 LYS CA C 59.20 0.1 1 603 53 LYS CB C 32.28 0.1 1 604 53 LYS CG C 25.47 0.1 1 605 53 LYS CD C 29.14 0.1 1 606 53 LYS CE C 42.04 0.1 1 607 53 LYS N N 120.77 0.1 1 608 54 LYS H H 8.05 0.01 1 609 54 LYS HA H 4.20 0.01 1 610 54 LYS HB2 H 1.85 0.01 1 611 54 LYS HB3 H 2.02 0.01 1 612 54 LYS HG2 H 1.61 0.01 1 613 54 LYS HD2 H 1.60 0.01 1 614 54 LYS HE2 H 2.82 0.01 1 615 54 LYS HE3 H 3.03 0.01 1 616 54 LYS C C 176.47 0.1 1 617 54 LYS CA C 57.20 0.1 1 619 54 LYS CG C 25.40 0.1 1 620 54 LYS CD C 29.00 0.1 1 621 54 LYS CE C 41.60 0.1 1 622 54 LYS N N 116.46 0.1 1 623 55 GLY H H 7.64 0.01 1 624 55 GLY HA2 H 3.62 0.01 1 625 55 GLY HA3 H 4.64 0.01 1 626 55 GLY C C 175.03 0.1 1 627 55 GLY CA C 44.30 0.1 1 628 55 GLY N N 102.15 0.1 1 629 56 VAL H H 8.35 0.01 1 630 56 VAL HA H 4.02 0.01 1 631 56 VAL HB H 1.66 0.01 1 632 56 VAL HG1 H -0.12 0.01 1 633 56 VAL HG2 H 0.47 0.01 1 634 56 VAL C C 175.65 0.1 1 635 56 VAL CA C 60.07 0.1 1 636 56 VAL CB C 27.18 0.1 1 637 56 VAL CG1 C 21.68 0.1 1 638 56 VAL CG2 C 18.95 0.1 1 639 56 VAL N N 121.93 0.1 1 640 57 LEU H H 7.19 0.01 1 641 57 LEU HA H 3.95 0.01 1 642 57 LEU HB2 H 1.65 0.01 1 643 57 LEU HB3 H 1.91 0.01 1 644 57 LEU HG H 1.72 0.01 1 645 57 LEU HD1 H 0.90 0.01 1 646 57 LEU HD2 H 1.02 0.01 1 647 57 LEU C C 177.70 0.1 1 648 57 LEU CA C 57.27 0.1 1 649 57 LEU CB C 41.23 0.1 1 650 57 LEU CG C 26.81 0.1 1 651 57 LEU CD1 C 22.37 0.1 1 652 57 LEU CD2 C 25.00 0.1 1 653 57 LEU N N 123.83 0.1 1 654 58 ALA H H 6.92 0.01 1 655 58 ALA HA H 4.69 0.01 1 656 58 ALA HB H 1.62 0.01 1 657 58 ALA C C 176.85 0.1 1 658 58 ALA CA C 51.39 0.1 1 659 58 ALA CB C 18.80 0.1 1 660 58 ALA N N 119.82 0.1 1 661 59 LEU H H 8.58 0.01 1 662 59 LEU HA H 3.80 0.01 1 663 59 LEU HB2 H 1.68 0.01 1 664 59 LEU HB3 H 1.98 0.01 1 665 59 LEU HG H 1.37 0.01 1 666 59 LEU HD1 H 0.90 0.01 1 667 59 LEU HD2 H 0.93 0.01 1 668 59 LEU C C 179.61 0.1 1 669 59 LEU CA C 58.48 0.1 1 671 59 LEU CG C 27.29 0.1 1 672 59 LEU CD1 C 25.64 0.1 1 673 59 LEU CD2 C 23.71 0.1 1 674 59 LEU N N 130.68 0.1 1 675 60 GLY H H 9.73 0.01 1 676 60 GLY HA2 H 3.47 0.01 1 677 60 GLY HA3 H 4.25 0.01 1 678 60 GLY C C 176.64 0.1 1 679 60 GLY CA C 47.09 0.1 1 680 60 GLY N N 106.02 0.1 1 681 61 ALA H H 6.32 0.01 1 682 61 ALA HA H 3.34 0.01 1 683 61 ALA HB H 1.25 0.01 1 684 61 ALA C C 178.89 0.1 1 685 61 ALA CA C 54.60 0.1 1 686 61 ALA CB C 19.44 0.1 1 687 61 ALA N N 120.82 0.1 1 688 62 ARG H H 7.69 0.01 1 689 62 ARG HA H 3.53 0.01 1 690 62 ARG HB2 H 1.65 0.01 1 691 62 ARG HB3 H 1.97 0.01 1 692 62 ARG HD2 H 3.26 0.01 1 693 62 ARG HD3 H 3.48 0.01 1 694 62 ARG HE H 8.19 0.01 1 695 62 ARG C C 178.05 0.1 1 696 62 ARG CA C 61.52 0.1 1 697 62 ARG CB C 30.05 0.1 1 698 62 ARG CG C 29.87 0.1 1 699 62 ARG CD C 43.71 0.1 1 700 62 ARG CZ C 158.47 0.1 1 701 62 ARG N N 116.54 0.1 1 702 62 ARG NE N 82.75 0.1 1 703 63 ARG H H 8.42 0.01 1 704 63 ARG HA H 3.71 0.01 1 705 63 ARG HB2 H 1.67 0.01 1 706 63 ARG HB3 H 1.80 0.01 1 707 63 ARG HG2 H 1.50 0.01 1 708 63 ARG HG3 H 1.69 0.01 1 709 63 ARG HD2 H 3.08 0.01 1 710 63 ARG HE H 7.12 0.01 1 711 63 ARG C C 178.93 0.1 1 712 63 ARG CA C 59.26 0.1 1 713 63 ARG CB C 30.12 0.1 1 714 63 ARG CG C 26.88 0.1 1 715 63 ARG CD C 43.75 0.1 1 716 63 ARG CZ C 159.41 0.1 1 717 63 ARG N N 116.09 0.1 1 718 63 ARG NE N 84.57 0.1 1 719 64 LYS H H 7.14 0.01 1 720 64 LYS HA H 3.69 0.01 1 721 64 LYS HB2 H 1.13 0.01 1 722 64 LYS HB3 H 1.35 0.01 1 723 64 LYS HG2 H 1.47 0.01 1 724 64 LYS HD2 H 1.71 0.01 1 725 64 LYS C C 178.27 0.1 1 726 64 LYS CA C 59.75 0.1 1 727 64 LYS CB C 32.47 0.1 1 728 64 LYS CD C 29.21 0.1 1 729 64 LYS N N 120.46 0.1 1 730 65 LEU H H 7.90 0.01 1 731 65 LEU HA H 3.29 0.01 1 732 65 LEU HB2 H 0.57 0.01 1 733 65 LEU HB3 H 1.56 0.01 1 734 65 LEU HG H 1.41 0.01 1 735 65 LEU HD1 H 0.64 0.01 1 736 65 LEU HD2 H 0.71 0.01 1 737 65 LEU C C 177.08 0.1 1 738 65 LEU CA C 57.68 0.1 1 739 65 LEU CB C 41.30 0.1 1 740 65 LEU CG C 26.91 0.1 1 741 65 LEU CD1 C 27.16 0.1 1 742 65 LEU CD2 C 24.32 0.1 1 743 65 LEU N N 118.11 0.1 1 744 66 LEU H H 8.22 0.01 1 745 66 LEU HA H 3.69 0.01 1 746 66 LEU HB2 H 1.40 0.01 1 747 66 LEU HB3 H 1.69 0.01 1 748 66 LEU HG H 1.60 0.01 1 749 66 LEU HD1 H 0.82 0.01 1 750 66 LEU HD2 H 0.97 0.01 1 751 66 LEU C C 181.17 0.1 1 752 66 LEU CA C 58.27 0.1 1 753 66 LEU CB C 40.92 0.1 1 754 66 LEU CG C 27.00 0.1 1 755 66 LEU CD1 C 25.79 0.1 1 756 66 LEU CD2 C 23.37 0.1 1 757 66 LEU N N 115.36 0.1 1 758 67 LYS H H 7.73 0.01 1 759 67 LYS HA H 4.00 0.01 1 760 67 LYS HB2 H 1.81 0.01 1 761 67 LYS HG2 H 1.26 0.01 1 762 67 LYS HG3 H 1.45 0.01 1 763 67 LYS HD2 H 1.57 0.01 1 764 67 LYS HE2 H 2.87 0.01 1 765 67 LYS C C 179.25 0.1 1 766 67 LYS CA C 59.24 0.1 1 767 67 LYS CB C 32.29 0.1 1 768 67 LYS CG C 25.02 0.1 1 769 67 LYS CD C 29.48 0.1 1 770 67 LYS CE C 41.89 0.1 1 771 67 LYS N N 121.29 0.1 1 772 68 ALA H H 8.03 0.01 1 773 68 ALA HA H 4.04 0.01 1 774 68 ALA HB H 1.43 0.01 1 775 68 ALA C C 180.40 0.1 1 776 68 ALA CA C 55.24 0.1 1 777 68 ALA CB C 18.77 0.1 1 778 68 ALA N N 122.95 0.1 1 779 69 PHE H H 9.71 0.01 1 780 69 PHE HA H 4.46 0.01 1 781 69 PHE HB2 H 3.29 0.01 1 782 69 PHE HB3 H 4.11 0.01 1 783 69 PHE HD1 H 7.12 0.01 1 784 69 PHE HE1 H 7.11 0.01 1 785 69 PHE HZ H 6.78 0.01 1 786 69 PHE C C 178.75 0.1 1 787 69 PHE CA C 56.86 0.1 1 789 69 PHE CD1 C 133.32 0.1 1 790 69 PHE CZ C 127.80 0.1 1 791 69 PHE N N 116.51 0.1 1 792 70 GLY H H 8.09 0.01 1 793 70 GLY HA2 H 3.83 0.01 1 794 70 GLY HA3 H 4.02 0.01 1 795 70 GLY C C 176.97 0.1 1 796 70 GLY CA C 47.24 0.1 1 797 70 GLY N N 104.03 0.1 1 798 71 ILE H H 7.46 0.01 1 799 71 ILE HA H 4.00 0.01 1 800 71 ILE HB H 2.07 0.01 1 801 71 ILE HG12 H 1.12 0.01 1 802 71 ILE HG13 H 1.80 0.01 1 803 71 ILE HG2 H 0.72 0.01 1 804 71 ILE HD1 H 0.79 0.01 1 805 71 ILE C C 177.64 0.1 1 806 71 ILE CA C 64.70 0.1 1 807 71 ILE CB C 37.72 0.1 1 808 71 ILE CG1 C 28.86 0.1 1 809 71 ILE CG2 C 17.09 0.1 1 810 71 ILE CD1 C 13.86 0.1 1 811 71 ILE N N 122.83 0.1 1 812 72 VAL H H 7.88 0.01 1 813 72 VAL HA H 3.38 0.01 1 814 72 VAL HB H 2.27 0.01 1 815 72 VAL HG1 H 0.94 0.01 1 816 72 VAL HG2 H 1.17 0.01 1 817 72 VAL C C 178.29 0.1 1 818 72 VAL CA C 67.56 0.1 1 819 72 VAL CB C 31.00 0.1 1 820 72 VAL CG1 C 23.95 0.1 1 821 72 VAL CG2 C 22.78 0.1 1 822 72 VAL N N 119.13 0.1 1 823 73 ILE H H 9.26 0.01 1 824 73 ILE HA H 3.40 0.01 1 825 73 ILE HB H 1.76 0.01 1 826 73 ILE HG12 H 0.10 0.01 1 827 73 ILE HG13 H 1.49 0.01 1 828 73 ILE HG2 H 0.98 0.01 1 829 73 ILE HD1 H 0.59 0.01 1 830 73 ILE C C 177.63 0.1 1 831 73 ILE CA C 66.48 0.1 1 832 73 ILE CB C 38.73 0.1 1 833 73 ILE CG1 C 29.88 0.1 1 834 73 ILE CG2 C 17.24 0.1 1 835 73 ILE CD1 C 13.58 0.1 1 836 73 ILE N N 119.50 0.1 1 837 74 ASP H H 7.62 0.01 1 838 74 ASP HA H 4.42 0.01 1 839 74 ASP HB2 H 2.94 0.01 1 840 74 ASP HB3 H 3.07 0.01 1 841 74 ASP C C 178.16 0.1 1 842 74 ASP CA C 57.52 0.1 1 843 74 ASP CB C 41.79 0.1 1 844 74 ASP N N 118.09 0.1 1 845 75 TYR H H 8.24 0.01 1 846 75 TYR HA H 3.99 0.01 1 847 75 TYR HB2 H 2.69 0.01 1 848 75 TYR HB3 H 3.27 0.01 1 849 75 TYR HD1 H 7.21 0.01 1 850 75 TYR HE1 H 6.70 0.01 1 851 75 TYR C C 178.39 0.1 1 852 75 TYR CA C 62.42 0.1 1 853 75 TYR CB C 37.95 0.1 1 854 75 TYR CD1 C 132.94 0.1 1 855 75 TYR CE1 C 117.70 0.1 1 856 75 TYR N N 118.21 0.1 1 857 76 LYS H H 9.33 0.01 1 858 76 LYS HA H 4.17 0.01 1 859 76 LYS HB2 H 2.14 0.01 1 860 76 LYS HB3 H 2.39 0.01 1 861 76 LYS HG2 H 1.78 0.01 1 862 76 LYS HG3 H 1.92 0.01 1 863 76 LYS HD2 H 1.94 0.01 1 864 76 LYS HE2 H 3.15 0.01 1 865 76 LYS C C 181.06 0.1 1 866 76 LYS CA C 60.31 0.1 1 867 76 LYS CB C 33.47 0.1 1 868 76 LYS CG C 24.39 0.1 1 869 76 LYS CD C 30.45 0.1 1 870 76 LYS CE C 42.28 0.1 1 871 76 LYS N N 122.46 0.1 1 872 77 GLU H H 9.32 0.01 1 873 77 GLU HA H 4.16 0.01 1 874 77 GLU HB2 H 2.17 0.01 1 875 77 GLU HB3 H 2.31 0.01 1 876 77 GLU HG2 H 2.44 0.01 1 877 77 GLU HG3 H 2.73 0.01 1 878 77 GLU C C 179.06 0.1 1 879 77 GLU CA C 59.14 0.1 1 880 77 GLU CB C 29.01 0.1 1 881 77 GLU CG C 37.08 0.1 1 882 77 GLU N N 120.59 0.1 1 883 78 ARG H H 7.60 0.01 1 884 78 ARG HA H 4.31 0.01 1 885 78 ARG HB2 H 1.50 0.01 1 886 78 ARG HB3 H 1.98 0.01 1 887 78 ARG HG2 H 1.57 0.01 1 888 78 ARG HG3 H 1.94 0.01 1 889 78 ARG HD2 H 3.09 0.01 1 890 78 ARG HE H 7.29 0.01 1 891 78 ARG C C 174.74 0.1 1 892 78 ARG CA C 56.45 0.1 1 893 78 ARG CB C 30.95 0.1 1 894 78 ARG CG C 28.09 0.1 1 895 78 ARG CD C 44.00 0.1 1 896 78 ARG CZ C 159.23 0.1 1 897 78 ARG N N 116.68 0.1 1 898 78 ARG NE N 86.03 0.1 1 899 79 ASP H H 8.19 0.01 1 900 79 ASP HA H 4.62 0.01 1 901 79 ASP HB2 H 2.42 0.01 1 902 79 ASP HB3 H 3.24 0.01 1 903 79 ASP C C 176.31 0.1 1 904 79 ASP CA C 54.64 0.1 1 905 79 ASP CB C 39.45 0.1 1 906 79 ASP N N 118.51 0.1 1 907 80 LEU H H 8.52 0.01 1 908 80 LEU HA H 4.45 0.01 1 909 80 LEU HB2 H 1.34 0.01 1 910 80 LEU HB3 H 1.54 0.01 1 911 80 LEU HG H 1.35 0.01 1 912 80 LEU HD1 H 0.32 0.01 1 913 80 LEU HD2 H 0.73 0.01 1 914 80 LEU C C 177.83 0.1 1 915 80 LEU CA C 54.20 0.1 1 916 80 LEU CB C 43.46 0.1 1 917 80 LEU CG C 25.79 0.1 1 918 80 LEU CD1 C 24.51 0.1 1 919 80 LEU CD2 C 21.99 0.1 1 920 80 LEU N N 114.66 0.1 1 921 81 ILE H H 7.49 0.01 1 922 81 ILE HA H 4.30 0.01 1 923 81 ILE HB H 1.95 0.01 1 924 81 ILE HG12 H 0.86 0.01 1 925 81 ILE HG13 H 1.65 0.01 1 926 81 ILE HG2 H 0.73 0.01 1 927 81 ILE HD1 H 0.82 0.01 1 928 81 ILE C C 176.82 0.1 1 929 81 ILE CA C 60.89 0.1 1 930 81 ILE CB C 38.22 0.1 1 931 81 ILE CG1 C 29.56 0.1 1 932 81 ILE CG2 C 16.47 0.1 1 933 81 ILE CD1 C 14.05 0.1 1 934 81 ILE N N 119.83 0.1 1 935 82 ASP H H 9.36 0.01 1 936 82 ASP HA H 4.41 0.01 1 937 82 ASP HB2 H 2.56 0.01 1 938 82 ASP HB3 H 2.82 0.01 1 939 82 ASP C C 177.24 0.1 1 940 82 ASP CA C 55.82 0.1 1 941 82 ASP CB C 43.61 0.1 1 942 82 ASP N N 130.69 0.1 1 943 83 ARG H H 8.75 0.01 1 944 83 ARG HA H 4.33 0.01 1 945 83 ARG HB2 H 2.04 0.01 1 946 83 ARG HG2 H 1.89 0.01 1 947 83 ARG HD2 H 3.19 0.01 1 948 83 ARG HE H 7.28 0.01 1 949 83 ARG C C 178.61 0.1 1 950 83 ARG CA C 58.09 0.1 1 951 83 ARG CB C 29.03 0.1 1 952 83 ARG CG C 26.31 0.1 1 953 83 ARG CD C 42.33 0.1 1 954 83 ARG CZ C 159.37 0.1 1 955 83 ARG N N 123.46 0.1 1 956 83 ARG NE N 83.40 0.1 1 957 84 SER H H 9.06 0.01 1 958 84 SER HA H 4.43 0.01 1 959 84 SER HB2 H 3.94 0.01 1 960 84 SER HB3 H 4.03 0.01 1 961 84 SER C C 175.55 0.1 1 962 84 SER CA C 60.62 0.1 1 963 84 SER CB C 62.98 0.1 1 964 84 SER N N 115.44 0.1 1 965 85 ALA H H 8.39 0.01 1 966 85 ALA HA H 4.13 0.01 1 967 85 ALA HB H 1.12 0.01 1 968 85 ALA C C 177.23 0.1 1 969 85 ALA CA C 53.36 0.1 1 970 85 ALA CB C 19.78 0.1 1 971 85 ALA N N 122.23 0.1 1 972 86 TYR H H 7.67 0.01 1 973 86 TYR HA H 4.37 0.01 1 974 86 TYR HB2 H 3.01 0.01 1 975 86 TYR HB3 H 3.19 0.01 1 976 86 TYR HD1 H 7.34 0.01 1 977 86 TYR HE1 H 6.73 0.01 1 981 86 TYR CD1 C 133.61 0.1 1 982 86 TYR CE1 C 118.25 0.1 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHNN 9 SER N 9 SER H 5.400 ? ? ? ? 2 1DHNN 11 THR N 11 THR H 2.100 ? ? ? ? 2 1DHNN 12 ASP N 12 ASP H -16.600 ? ? ? ? 2 1DHNN 14 LYS N 14 LYS H 6.700 ? ? ? ? 2 1DHNN 15 LEU N 15 LEU H 10.200 ? ? ? ? 2 1DHNN 17 LYS N 17 LYS H 24.100 ? ? ? ? 2 1DHNN 19 ILE N 19 ILE H -22.500 ? ? ? ? 2 1DHNN 22 TRP N 22 TRP H -18.000 ? ? ? ? 2 1DHNN 23 LEU N 23 LEU H -4.000 ? ? ? ? 2 1DHNN 24 LYS N 24 LYS H -4.300 ? ? ? ? 2 1DHNN 26 LEU N 26 LEU H -2.500 ? ? ? ? 2 1DHNN 27 ARG N 27 ARG H 27.700 ? ? ? ? 2 1DHNN 28 LEU N 28 LEU H 19.900 ? ? ? ? 2 1DHNN 29 HIS N 29 HIS H -15.000 ? ? ? ? 2 1DHNN 30 LYS N 30 LYS H -4.200 ? ? ? ? 2 1DHNN 33 ASP N 33 ASP H -37.100 ? ? ? ? 2 1DHNN 34 ALA N 34 ALA H -33.600 ? ? ? ? 2 1DHNN 35 LEU N 35 LEU H -32.700 ? ? ? ? 2 1DHNN 36 SER N 36 SER H -18.900 ? ? ? ? 2 1DHNN 37 GLY N 37 GLY H 18.400 ? ? ? ? 2 1DHNN 38 THR N 38 THR H -35.600 ? ? ? ? 2 1DHNN 40 TRP N 40 TRP H 17.300 ? ? ? ? 2 1DHNN 41 ILE N 41 ILE H 24.200 ? ? ? ? 2 1DHNN 42 GLU N 42 GLU H -4.200 ? ? ? ? 2 1DHNN 44 ILE N 44 ILE H 19.600 ? ? ? ? 2 1DHNN 45 TYR N 45 TYR H 10.500 ? ? ? ? 2 1DHNN 47 ASP N 47 ASP H -4.000 ? ? ? ? 2 1DHNN 48 ASP N 48 ASP H 4.200 ? ? ? ? 2 1DHNN 49 GLU N 49 GLU H -14.700 ? ? ? ? 2 1DHNN 50 THR N 50 THR H 0.800 ? ? ? ? 2 1DHNN 51 LEU N 51 LEU H 7.300 ? ? ? ? 2 1DHNN 52 GLU N 52 GLU H -10.600 ? ? ? ? 2 1DHNN 53 LYS N 53 LYS H -14.700 ? ? ? ? 2 1DHNN 55 GLY N 55 GLY H 15.200 ? ? ? ? 2 1DHNN 56 VAL N 56 VAL H -36.400 ? ? ? ? 2 1DHNN 57 LEU N 57 LEU H 4.100 ? ? ? ? 2 1DHNN 58 ALA N 58 ALA H 23.400 ? ? ? ? 2 1DHNN 59 LEU N 59 LEU H 1.100 ? ? ? ? 2 1DHNN 60 GLY N 60 GLY H -8.900 ? ? ? ? 2 1DHNN 61 ALA N 61 ALA H 24.300 ? ? ? ? 2 1DHNN 62 ARG N 62 ARG H 22.200 ? ? ? ? 2 1DHNN 64 LYS N 64 LYS H -4.200 ? ? ? ? 2 1DHNN 65 LEU N 65 LEU H 18.100 ? ? ? ? 2 1DHNN 66 LEU N 66 LEU H 6.300 ? ? ? ? 2 1DHNN 67 LYS N 67 LYS H -17.600 ? ? ? ? 2 1DHNN 68 ALA N 68 ALA H 9.700 ? ? ? ? 2 1DHNN 69 PHE N 69 PHE H 11.400 ? ? ? ? 2 1DHNN 70 GLY N 70 GLY H -12.200 ? ? ? ? 2 1DHNN 71 ILE N 71 ILE H -22.200 ? ? ? ? 2 1DHNN 72 VAL N 72 VAL H 3.000 ? ? ? ? 2 1DHNN 73 ILE N 73 ILE H -0.800 ? ? ? ? 2 1DHNN 74 ASP N 74 ASP H -28.800 ? ? ? ? 2 1DHNN 76 LYS N 76 LYS H 3.200 ? ? ? ? 2 1DHNN 77 GLU N 77 GLU H -14.200 ? ? ? ? 2 1DHNN 78 ARG N 78 ARG H -33.700 ? ? ? ? 2 1DHNN 79 ASP N 79 ASP H 28.600 ? ? ? ? 2 1DHNN 80 LEU N 80 LEU H 31.900 ? ? ? ? 2 1DHNN 82 ASP N 82 ASP H -37.600 ? ? ? ? 2 1DHNN 83 ARG N 83 ARG H 21.400 ? ? ? ? 2 1DHNN 85 ALA N 85 ALA H 4.500 ? ? ? ? 2 stop_ _Details "18 mg/mL Pf1" _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 save_