data_6727 #Corrected using PDB structure: 2AJEA # #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 # 29 E HA 3.89 4.70 # 32 G HA 3.47 2.49 # 44 F HA 4.90 3.85 # 56 K HA 1.84 3.96 # 63 V HA 2.80 3.74 # 65 T HA 4.60 3.87 # 70 P HA 3.85 4.67 # 72 Q HA 4.31 3.21 # 89 A HA 4.58 3.72 # 90 H HA 4.68 2.58 # 98 M HA 4.31 3.09 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 32 G CA 40.50 46.31 # 43 A CA 57.48 52.27 # 50 R CA 51.73 57.49 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 40 K CB 43.62 31.96 # 43 A CB 26.68 20.39 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 77 P C 173.10 178.52 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 48 D N 123.59 113.54 # 49 H N 112.73 124.82 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.01 -0.56 0.08 -0.35 -1.09 -0.18 # #bmr6727.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6727.str file): #HA CA CB CO N HN #N/A -0.24 -0.24 -0.35 -1.09 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.22 +/-0.21 +/-0.20 +/-0.51 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.327 0.930 0.982 0.647 0.528 0.207 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.181 1.060 1.012 1.000 2.440 0.359 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignments of telomeric repeat-binding domain of Arabidopsis thaliana ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheng Ying-Hsien . . 2 Sue Shih-Che . . 3 Hsaio Hsin-Hao . . 4 Huang Tai-huang . . stop_ _BMRB_accession_number 6727 _BMRB_flat_file_name bmr6727.str _Entry_type new _Submission_date 2005-07-08 _Accession_date 2005-07-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 521 "13C chemical shifts" 399 "15N chemical shifts" 96 stop_ loop_ _Related_BMRB_accession_number _Relationship 5590 homolog stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution Structure of the Arabidopsis thaliana Telomeric Repeat-binding Protein DNA Binding Domain: A New Fold with an Additional C-terminal Helix. ; _Citation_status published _Citation_type journal _PubMed_ID 16337232 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sue Shih-Che . . 2 Hsaio Hsin-Hao . . 3 Chung Chih-Pin P. . 4 Cheng Ying-Hsien . . 5 Hsueh Kuang-Lung . . 6 Chen "Chung Mong" . . 7 Ho "Chia Hsing" . . 8 Huang Tai-huang . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 loop_ _Keyword AtTRP1d TRP telomere stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "telomeric repeat-binding domain of Arabidopsis thaliana" _Abbreviation_common "telomeric repeat-binding domain of Arabidopsis thaliana" loop_ _Mol_system_component_name _Mol_label "telomeric repeat-binding domain of Arabidopsis thaliana" $telomeric_repeat-binding_domain_of_Arabidopsis_thaliana stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_telomeric_repeat-binding_domain_of_Arabidopsis_thaliana _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "telomeric repeat-binding domain of Arabidopsis thaliana" _Name_variant AtTRD1d _Abbreviation_common AtTRD1d _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSHMLEDPQRRIRRPFSVAE VEALVQAVEKLGTGRWRDVK LCAFEDADHRTYVDLKDKWK TLVHTAKISPQQRRGEPVPQ ELLNRVLNAHGYWTQQQMQQ LQQNV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 GLY 2 -7 SER 3 -6 HIS 4 -5 MET 5 -4 LEU 6 -3 GLU 7 -2 ASP 8 -1 PRO 9 464 GLN 10 465 ARG 11 466 ARG 12 467 ILE 13 468 ARG 14 469 ARG 15 470 PRO 16 471 PHE 17 472 SER 18 473 VAL 19 474 ALA 20 475 GLU 21 476 VAL 22 477 GLU 23 478 ALA 24 479 LEU 25 480 VAL 26 481 GLN 27 482 ALA 28 483 VAL 29 484 GLU 30 485 LYS 31 486 LEU 32 487 GLY 33 488 THR 34 489 GLY 35 490 ARG 36 491 TRP 37 492 ARG 38 493 ASP 39 494 VAL 40 495 LYS 41 496 LEU 42 497 CYS 43 498 ALA 44 499 PHE 45 500 GLU 46 501 ASP 47 502 ALA 48 503 ASP 49 504 HIS 50 505 ARG 51 506 THR 52 507 TYR 53 508 VAL 54 509 ASP 55 510 LEU 56 511 LYS 57 512 ASP 58 513 LYS 59 514 TRP 60 515 LYS 61 516 THR 62 517 LEU 63 518 VAL 64 519 HIS 65 520 THR 66 521 ALA 67 522 LYS 68 523 ILE 69 524 SER 70 525 PRO 71 526 GLN 72 527 GLN 73 528 ARG 74 529 ARG 75 530 GLY 76 531 GLU 77 532 PRO 78 533 VAL 79 534 PRO 80 535 GLN 81 536 GLU 82 537 LEU 83 538 LEU 84 539 ASN 85 540 ARG 86 541 VAL 87 542 LEU 88 543 ASN 89 544 ALA 90 545 HIS 91 546 GLY 92 547 TYR 93 548 TRP 94 549 THR 95 550 GLN 96 551 GLN 97 552 GLN 98 553 MET 99 554 GLN 100 555 GLN 101 556 LEU 102 557 GLN 103 558 GLN 104 559 ASN 105 560 VAL stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $telomeric_repeat-binding_domain_of_Arabidopsis_thaliana "Arabidopsis thaliana" 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $telomeric_repeat-binding_domain_of_Arabidopsis_thaliana "recombinant technology" "E. coli" ? ? ? ? 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 $telomeric_repeat-binding_domain_of_Arabidopsis_thaliana 1 mM "[U-13C; U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Saveframe_category software _Name Xwinnmr _Version 3.5 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC HNCA HN(CO)CA HNCO CBCANH CBCA(CO)NH HCCH-TOSCY HCCH-COSY HBHA(CO)NH 15N NOESY-HSQC 13C NOESY-HSQC ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _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* 7.4 0.1 pH temperature 298 0.1 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 direct internal ? ? ? 1.0 DSS C 13 "methyl protons" ppm 0.0 indirect internal ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 indirect internal ? ? ? 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 "telomeric repeat-binding domain of Arabidopsis thaliana" 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 9 GLN H H 8.43 0.04 1 2 9 GLN HA H 4.18 0.04 1 3 9 GLN HB2 H 2.02 0.04 2 4 9 GLN HB3 H 2.08 0.04 2 5 9 GLN HG2 H 2.29 0.04 1 6 9 GLN HG3 H 2.29 0.04 1 7 9 GLN C C 176.01 0.4 1 8 9 GLN CA C 56.05 0.4 1 9 9 GLN CB C 28.58 0.4 1 10 9 GLN CG C 33.71 0.4 1 11 9 GLN N N 116.16 0.4 1 12 10 ARG H H 7.92 0.04 1 13 10 ARG HA H 4.25 0.04 1 14 10 ARG HB2 H 1.75 0.04 2 15 10 ARG HB3 H 1.69 0.04 2 16 10 ARG HG2 H 1.52 0.04 2 17 10 ARG HG3 H 1.55 0.04 2 18 10 ARG HD2 H 3.13 0.04 1 19 10 ARG HD3 H 3.13 0.04 1 20 10 ARG C C 175.67 0.4 1 21 10 ARG CA C 56.04 0.4 1 22 10 ARG CB C 29.95 0.4 1 23 10 ARG CG C 26.67 0.4 1 24 10 ARG CD C 42.97 0.4 1 25 10 ARG N N 119.10 0.4 1 26 11 ARG H H 8.06 0.04 1 27 11 ARG HA H 4.26 0.04 1 28 11 ARG HB2 H 1.74 0.04 2 29 11 ARG HB3 H 1.73 0.04 2 30 11 ARG HG2 H 1.69 0.04 2 31 11 ARG HG3 H 1.55 0.04 2 32 11 ARG HD2 H 3.11 0.04 1 33 11 ARG HD3 H 3.11 0.04 1 34 11 ARG C C 175.67 0.4 1 35 11 ARG CA C 55.95 0.4 1 36 11 ARG CB C 30.50 0.4 1 37 11 ARG CG C 26.67 0.4 1 38 11 ARG CD C 42.97 0.4 1 39 11 ARG N N 120.16 0.4 1 40 12 ILE H H 8.19 0.04 1 41 12 ILE HA H 4.06 0.04 1 42 12 ILE HB H 1.78 0.04 1 43 12 ILE HG12 H 1.42 0.04 2 44 12 ILE HG13 H 1.13 0.04 2 45 12 ILE HG2 H 0.80 0.04 1 46 12 ILE HD1 H 0.79 0.04 1 47 12 ILE C C 175.76 0.4 1 48 12 ILE CA C 60.76 0.4 1 49 12 ILE CB C 37.91 0.4 1 50 12 ILE CG1 C 26.87 0.4 1 51 12 ILE CG2 C 16.68 0.4 1 52 12 ILE CD1 C 12.03 0.4 1 53 12 ILE N N 121.88 0.4 1 54 13 ARG H H 8.47 0.04 1 55 13 ARG HA H 4.36 0.04 1 56 13 ARG HB2 H 1.72 0.04 1 57 13 ARG HB3 H 1.72 0.04 1 58 13 ARG HG2 H 1.66 0.04 1 59 13 ARG HG3 H 1.66 0.04 1 60 13 ARG HD2 H 3.14 0.04 1 61 13 ARG HD3 H 3.14 0.04 1 62 13 ARG C C 175.51 0.4 1 63 13 ARG CA C 55.26 0.4 1 64 13 ARG CB C 30.50 0.4 1 65 13 ARG CG C 26.87 0.4 1 66 13 ARG CD C 42.97 0.4 1 67 13 ARG N N 125.30 0.4 1 68 14 ARG H H 8.83 0.04 1 69 14 ARG C C 174.51 0.4 1 70 14 ARG CA C 53.40 0.4 1 71 14 ARG CB C 29.88 0.4 1 72 14 ARG N N 123.02 0.4 1 73 15 PRO HA H 4.56 0.04 1 74 15 PRO HB2 H 2.36 0.04 2 75 15 PRO HB3 H 1.84 0.04 2 76 15 PRO HG2 H 2.00 0.04 1 77 15 PRO HG3 H 2.00 0.04 1 78 15 PRO C C 176.85 0.4 1 79 15 PRO CA C 63.03 0.4 1 80 15 PRO CB C 31.77 0.4 1 81 15 PRO CG C 27.17 0.4 1 82 16 PHE H H 9.29 0.04 1 83 16 PHE HA H 4.67 0.04 1 84 16 PHE HB2 H 2.97 0.04 2 85 16 PHE HB3 H 2.94 0.04 2 86 16 PHE HD1 H 7.28 0.04 1 87 16 PHE HD2 H 7.28 0.04 1 88 16 PHE HE1 H 7.08 0.04 1 89 16 PHE HE2 H 7.08 0.04 1 90 16 PHE HZ H 6.71 0.04 1 91 16 PHE C C 176.89 0.4 1 92 16 PHE CA C 57.41 0.4 1 93 16 PHE CB C 39.28 0.4 1 94 16 PHE CD1 C 130.89 0.4 1 95 16 PHE CD2 C 130.89 0.4 1 96 16 PHE CE1 C 130.50 0.4 1 97 16 PHE CE2 C 130.50 0.4 1 98 16 PHE CZ C 127.82 0.4 1 99 16 PHE N N 123.59 0.4 1 100 17 SER H H 9.41 0.04 1 101 17 SER HA H 4.69 0.04 1 102 17 SER HB2 H 4.45 0.04 2 103 17 SER HB3 H 4.09 0.04 2 104 17 SER C C 175.14 0.4 1 105 17 SER CA C 56.34 0.4 1 106 17 SER CB C 65.36 0.4 1 107 17 SER N N 120.16 0.4 1 108 18 VAL H H 8.97 0.04 1 109 18 VAL HA H 3.70 0.04 1 110 18 VAL HB H 2.09 0.04 1 111 18 VAL HG1 H 0.97 0.04 2 112 18 VAL HG2 H 1.12 0.04 2 113 18 VAL C C 177.50 0.4 1 114 18 VAL CA C 67.34 0.4 1 115 18 VAL CB C 30.38 0.4 1 116 18 VAL CG1 C 20.92 0.4 2 117 18 VAL CG2 C 22.66 0.4 2 118 18 VAL N N 120.73 0.4 1 119 19 ALA H H 8.30 0.04 1 120 19 ALA HA H 4.27 0.04 1 121 19 ALA HB H 1.41 0.04 1 122 19 ALA C C 181.27 0.4 1 123 19 ALA CA C 54.79 0.4 1 124 19 ALA CB C 17.60 0.4 1 125 19 ALA N N 120.73 0.4 1 126 20 GLU H H 8.07 0.04 1 127 20 GLU HA H 4.23 0.04 1 128 20 GLU HB2 H 2.73 0.04 2 129 20 GLU HB3 H 2.21 0.04 2 130 20 GLU C C 178.77 0.4 1 131 20 GLU CA C 59.78 0.4 1 132 20 GLU CB C 32.36 0.4 1 133 20 GLU CG C 38.72 0.4 1 134 20 GLU N N 117.88 0.4 1 135 21 VAL H H 8.57 0.04 1 136 21 VAL HA H 3.67 0.04 1 137 21 VAL HB H 2.41 0.04 1 138 21 VAL HG1 H 0.92 0.04 2 139 21 VAL HG2 H 1.09 0.04 2 140 21 VAL C C 177.26 0.4 1 141 21 VAL CA C 68.09 0.4 1 142 21 VAL CB C 30.48 0.4 1 143 21 VAL CG1 C 23.78 0.4 2 144 21 VAL CG2 C 22.89 0.4 2 145 21 VAL N N 119.59 0.4 1 146 22 GLU H H 8.82 0.04 1 147 22 GLU HA H 3.82 0.04 1 148 22 GLU HB2 H 2.17 0.04 2 149 22 GLU HB3 H 2.14 0.04 2 150 22 GLU HG2 H 2.21 0.04 1 151 22 GLU HG3 H 2.21 0.04 1 152 22 GLU C C 177.59 0.4 1 153 22 GLU CA C 60.37 0.4 1 154 22 GLU CB C 28.59 0.4 1 155 22 GLU CG C 36.23 0.4 1 156 22 GLU N N 119.02 0.4 1 157 23 ALA H H 8.05 0.04 1 158 23 ALA HA H 4.12 0.04 1 159 23 ALA HB H 1.35 0.04 1 160 23 ALA C C 180.05 0.4 1 161 23 ALA CA C 54.74 0.4 1 162 23 ALA CB C 17.60 0.4 1 163 23 ALA N N 119.59 0.4 1 164 24 LEU H H 8.53 0.04 1 165 24 LEU HA H 4.27 0.04 1 166 24 LEU HB2 H 2.65 0.04 2 167 24 LEU HB3 H 1.89 0.04 2 168 24 LEU HG H 1.90 0.04 1 169 24 LEU HD1 H 1.23 0.04 2 170 24 LEU HD2 H 1.00 0.04 2 171 24 LEU C C 176.85 0.4 1 172 24 LEU CA C 58.48 0.4 1 174 24 LEU CG C 27.07 0.4 1 175 24 LEU CD1 C 26.30 0.4 2 176 24 LEU CD2 C 24.59 0.4 2 177 24 LEU N N 118.45 0.4 1 178 25 VAL H H 8.97 0.04 1 179 25 VAL HA H 3.75 0.04 1 180 25 VAL HB H 2.19 0.04 1 181 25 VAL HG1 H 1.19 0.04 2 182 25 VAL HG2 H 0.97 0.04 2 183 25 VAL C C 176.86 0.4 1 184 25 VAL CA C 67.29 0.4 1 185 25 VAL CB C 31.32 0.4 1 186 25 VAL CG1 C 23.98 0.4 2 187 25 VAL CG2 C 21.09 0.4 2 188 25 VAL N N 117.30 0.4 1 189 26 GLN H H 8.61 0.04 1 190 26 GLN HA H 4.37 0.04 1 191 26 GLN HB2 H 2.21 0.04 2 192 26 GLN HB3 H 2.05 0.04 2 193 26 GLN HG2 H 2.60 0.04 2 194 26 GLN HG3 H 2.31 0.04 2 195 26 GLN C C 178.39 0.4 1 196 26 GLN CA C 58.48 0.4 1 198 26 GLN CG C 33.94 0.4 1 199 26 GLN N N 116.73 0.4 1 200 27 ALA H H 7.84 0.04 1 201 27 ALA HA H 4.19 0.04 1 202 27 ALA HB H 1.57 0.04 1 203 27 ALA C C 178.76 0.4 1 204 27 ALA CA C 54.74 0.4 1 205 27 ALA CB C 19.52 0.4 1 206 27 ALA N N 119.02 0.4 1 207 28 VAL H H 8.40 0.04 1 208 28 VAL HA H 3.10 0.04 1 209 28 VAL HB H 1.48 0.04 1 210 28 VAL HG1 H 0.32 0.04 2 211 28 VAL HG2 H -0.47 0.04 2 212 28 VAL C C 179.13 0.4 1 213 28 VAL CA C 65.45 0.4 1 214 28 VAL CB C 30.67 0.4 1 215 28 VAL CG1 C 22.71 0.4 2 216 28 VAL CG2 C 20.19 0.4 2 217 28 VAL N N 119.02 0.4 1 218 29 GLU H H 9.05 0.04 1 219 29 GLU HA H 3.88 0.04 1 220 29 GLU HB2 H 2.55 0.04 2 221 29 GLU HB3 H 1.89 0.04 2 222 29 GLU HG2 H 2.65 0.04 2 223 29 GLU HG3 H 2.34 0.04 2 224 29 GLU C C 178.33 0.4 1 225 29 GLU CA C 60.61 0.4 1 226 29 GLU CB C 29.13 0.4 1 227 29 GLU CG C 37.05 0.4 1 228 29 GLU N N 119.02 0.4 1 229 30 LYS H H 7.15 0.04 1 230 30 LYS HA H 4.33 0.04 1 231 30 LYS HB2 H 1.86 0.04 1 232 30 LYS HB3 H 1.86 0.04 1 233 30 LYS HG2 H 1.57 0.04 2 234 30 LYS HG3 H 1.39 0.04 2 235 30 LYS HD2 H 1.64 0.04 1 236 30 LYS HD3 H 1.64 0.04 1 237 30 LYS HE2 H 2.94 0.04 1 238 30 LYS HE3 H 2.94 0.04 1 239 30 LYS C C 177.57 0.4 1 240 30 LYS CA C 58.22 0.4 1 241 30 LYS CB C 33.52 0.4 1 242 30 LYS CG C 24.58 0.4 1 243 30 LYS CD C 28.66 0.4 1 244 30 LYS CE C 41.78 0.4 1 245 30 LYS N N 113.31 0.4 1 246 31 LEU H H 8.51 0.04 1 247 31 LEU HA H 4.06 0.04 1 248 31 LEU HB2 H 1.38 0.04 2 249 31 LEU HB3 H 0.84 0.04 2 250 31 LEU HD1 H 0.74 0.04 2 251 31 LEU HD2 H 0.62 0.04 2 252 31 LEU C C 176.90 0.4 1 253 31 LEU CA C 55.00 0.4 1 254 31 LEU CB C 43.67 0.4 1 255 31 LEU CD1 C 16.68 0.4 2 256 31 LEU CD2 C 12.71 0.4 2 257 31 LEU N N 115.59 0.4 1 258 32 GLY H H 8.34 0.04 1 259 32 GLY HA2 H 1.28 0.04 2 260 32 GLY HA3 H 2.18 0.04 2 261 32 GLY C C 172.96 0.4 1 262 32 GLY CA C 40.82 0.4 1 263 32 GLY N N 109.31 0.4 1 264 33 THR H H 6.34 0.04 1 265 33 THR HA H 4.68 0.04 1 266 33 THR HB H 3.20 0.04 1 267 33 THR HG2 H 0.83 0.04 1 268 33 THR C C 173.45 0.4 1 269 33 THR CA C 60.38 0.4 1 270 33 THR CB C 68.11 0.4 1 271 33 THR CG2 C 21.69 0.4 1 272 33 THR N N 101.31 0.4 1 273 34 GLY H H 7.77 0.04 1 274 34 GLY HA2 H 4.37 0.04 2 275 34 GLY HA3 H 3.43 0.04 2 276 34 GLY C C 174.36 0.4 1 277 34 GLY CA C 44.83 0.4 1 278 34 GLY N N 107.59 0.4 1 279 35 ARG H H 8.01 0.04 1 280 35 ARG HA H 4.59 0.04 1 281 35 ARG HB2 H 1.95 0.04 2 282 35 ARG HB3 H 0.89 0.04 2 283 35 ARG HG2 H 2.98 0.04 1 284 35 ARG HG3 H 2.98 0.04 1 285 35 ARG C C 176.12 0.4 1 286 35 ARG CA C 58.32 0.4 1 287 35 ARG CB C 30.50 0.4 1 288 35 ARG CG C 27.52 0.4 1 289 35 ARG N N 121.88 0.4 1 290 36 TRP H H 7.23 0.04 1 291 36 TRP HA H 4.01 0.04 1 292 36 TRP HB2 H 3.11 0.04 2 293 36 TRP HB3 H 3.02 0.04 2 294 36 TRP HD1 H 7.56 0.04 1 295 36 TRP HE1 H 10.19 0.04 1 296 36 TRP C C 178.12 0.4 1 297 36 TRP CA C 59.82 0.4 1 298 36 TRP CB C 28.58 0.4 1 299 36 TRP CD1 C 127.39 0.4 1 300 36 TRP N N 119.59 0.4 1 301 36 TRP NE1 N 131.49 0.4 1 302 37 ARG H H 8.66 0.04 1 303 37 ARG HA H 3.88 0.04 1 304 37 ARG HB2 H 1.60 0.04 2 305 37 ARG HB3 H 1.48 0.04 2 306 37 ARG HG2 H 1.23 0.04 2 307 37 ARG HG3 H 1.01 0.04 2 308 37 ARG HD2 H 3.85 0.04 1 309 37 ARG HD3 H 3.85 0.04 1 310 37 ARG C C 178.27 0.4 1 311 37 ARG CA C 59.81 0.4 1 312 37 ARG CB C 28.49 0.4 1 313 37 ARG CG C 27.65 0.4 1 314 37 ARG N N 117.30 0.4 1 315 38 ASP H H 7.42 0.04 1 316 38 ASP HA H 4.42 0.04 1 317 38 ASP HB2 H 2.63 0.04 1 318 38 ASP HB3 H 2.63 0.04 1 319 38 ASP C C 178.43 0.4 1 320 38 ASP CA C 56.88 0.4 1 321 38 ASP CB C 40.02 0.4 1 322 38 ASP N N 119.02 0.4 1 323 39 VAL H H 8.04 0.04 1 324 39 VAL HA H 3.40 0.04 1 325 39 VAL HB H 2.26 0.04 1 326 39 VAL HG1 H 1.07 0.04 2 327 39 VAL HG2 H 0.52 0.04 2 328 39 VAL C C 177.13 0.4 1 329 39 VAL CA C 66.78 0.4 1 330 39 VAL CB C 30.67 0.4 1 331 39 VAL CG1 C 21.09 0.4 2 332 39 VAL CG2 C 22.79 0.4 2 333 39 VAL N N 121.88 0.4 1 334 40 LYS H H 8.11 0.04 1 335 40 LYS HA H 4.05 0.04 1 336 40 LYS HB2 H 2.42 0.04 2 337 40 LYS HB3 H 1.72 0.04 2 338 40 LYS HG2 H 1.36 0.04 1 339 40 LYS HG3 H 1.36 0.04 1 340 40 LYS HD2 H 1.71 0.04 1 341 40 LYS HD3 H 1.71 0.04 1 342 40 LYS C C 177.29 0.4 1 343 40 LYS CA C 59.55 0.4 1 344 40 LYS CB C 43.30 0.4 1 345 40 LYS CG C 25.18 0.4 1 346 40 LYS CD C 38.22 0.4 1 347 40 LYS N N 119.02 0.4 1 348 41 LEU H H 7.67 0.04 1 349 41 LEU HA H 4.04 0.04 1 350 41 LEU HB2 H 1.67 0.04 1 351 41 LEU HB3 H 1.67 0.04 1 352 41 LEU HG H 1.69 0.04 1 353 41 LEU C C 177.36 0.4 1 354 41 LEU CA C 57.40 0.4 1 355 41 LEU CB C 42.03 0.4 1 356 41 LEU CG C 26.57 0.4 1 357 41 LEU N N 116.73 0.4 1 358 42 CYS H H 8.12 0.04 1 359 42 CYS HA H 4.27 0.04 1 360 42 CYS HB2 H 2.99 0.04 2 361 42 CYS HB3 H 2.89 0.04 2 362 42 CYS C C 175.80 0.4 1 363 42 CYS CA C 60.77 0.4 1 364 42 CYS CB C 27.20 0.4 1 365 42 CYS N N 113.31 0.4 1 366 43 ALA H H 7.83 0.04 1 367 43 ALA HA H 4.66 0.04 1 368 43 ALA HB H 1.20 0.04 1 369 43 ALA C C 176.08 0.4 1 370 43 ALA CA C 57.80 0.4 1 371 43 ALA CB C 26.36 0.4 1 372 43 ALA N N 117.30 0.4 1 373 44 PHE H H 8.21 0.04 1 374 44 PHE HA H 4.90 0.04 1 375 44 PHE HB2 H 3.59 0.04 2 376 44 PHE HB3 H 2.82 0.04 2 377 44 PHE HD1 H 7.17 0.04 1 378 44 PHE HD2 H 7.17 0.04 1 379 44 PHE HE1 H 7.15 0.04 1 380 44 PHE HE2 H 7.15 0.04 1 381 44 PHE C C 176.93 0.4 1 382 44 PHE CA C 56.34 0.4 1 383 44 PHE CB C 40.66 0.4 1 384 44 PHE N N 115.59 0.4 1 385 45 GLU H H 8.68 0.04 1 386 45 GLU HA H 3.82 0.04 1 387 45 GLU HB2 H 2.43 0.04 2 388 45 GLU HB3 H 1.94 0.04 2 389 45 GLU HG2 H 2.24 0.04 2 390 45 GLU HG3 H 2.18 0.04 2 391 45 GLU C C 177.03 0.4 1 392 45 GLU CA C 60.51 0.4 1 393 45 GLU CB C 28.85 0.4 1 394 45 GLU CG C 35.30 0.4 1 395 45 GLU N N 124.73 0.4 1 396 46 ASP H H 8.47 0.04 1 397 46 ASP HA H 4.69 0.04 1 398 46 ASP HB2 H 2.67 0.04 2 399 46 ASP HB3 H 2.64 0.04 2 400 46 ASP C C 174.67 0.4 1 401 46 ASP CA C 53.13 0.4 1 402 46 ASP CB C 40.11 0.4 1 403 46 ASP N N 113.88 0.4 1 404 47 ALA H H 7.15 0.04 1 405 47 ALA HA H 4.71 0.04 1 406 47 ALA HB H 1.26 0.04 1 407 47 ALA C C 176.21 0.4 1 408 47 ALA CA C 49.64 0.4 1 409 47 ALA CB C 17.87 0.4 1 410 47 ALA N N 122.45 0.4 1 411 48 ASP H H 8.58 0.04 1 412 48 ASP HA H 4.29 0.04 1 413 48 ASP HB2 H 2.65 0.04 2 414 48 ASP HB3 H 2.65 0.04 2 415 48 ASP C C 176.25 0.4 1 416 48 ASP CA C 56.63 0.4 1 417 48 ASP CB C 40.11 0.4 1 418 48 ASP N N 123.59 0.4 1 419 49 HIS H H 8.66 0.04 1 420 49 HIS HA H 4.44 0.04 1 421 49 HIS HB2 H 3.24 0.04 2 422 49 HIS HB3 H 2.90 0.04 2 423 49 HIS C C 173.92 0.4 1 424 49 HIS CA C 59.07 0.4 1 425 49 HIS CB C 29.58 0.4 1 426 49 HIS N N 112.73 0.4 1 427 50 ARG H H 7.27 0.04 1 428 50 ARG HA H 4.65 0.04 1 429 50 ARG HB2 H 1.82 0.04 2 430 50 ARG HB3 H 1.85 0.04 2 431 50 ARG HG2 H 1.84 0.04 1 432 50 ARG HG3 H 1.84 0.04 1 433 50 ARG C C 174.42 0.4 1 434 50 ARG CA C 52.05 0.4 1 435 50 ARG CB C 29.08 0.4 1 436 50 ARG CG C 24.98 0.4 1 437 50 ARG N N 118.45 0.4 1 438 51 THR H H 8.86 0.04 1 439 51 THR HA H 4.67 0.04 1 440 51 THR HB H 4.46 0.04 1 441 51 THR HG2 H 1.21 0.04 1 442 51 THR C C 175.92 0.4 1 443 51 THR CA C 60.09 0.4 1 444 51 THR CB C 71.77 0.4 1 445 51 THR CG2 C 20.79 0.4 1 446 51 THR N N 113.88 0.4 1 447 52 TYR H H 8.96 0.04 1 448 52 TYR HA H 4.21 0.04 1 449 52 TYR HB2 H 3.02 0.04 2 450 52 TYR HB3 H 2.87 0.04 2 451 52 TYR HD1 H 7.17 0.04 1 452 52 TYR HD2 H 7.17 0.04 1 453 52 TYR HE1 H 6.91 0.04 1 454 52 TYR HE2 H 6.91 0.04 1 455 52 TYR C C 175.75 0.4 1 456 52 TYR CA C 60.62 0.4 1 457 52 TYR CB C 36.34 0.4 1 458 52 TYR CD1 C 132.59 0.4 1 459 52 TYR CD2 C 132.59 0.4 1 460 52 TYR CE1 C 117.91 0.4 1 461 52 TYR CE2 C 117.91 0.4 1 462 52 TYR N N 116.73 0.4 1 463 53 VAL H H 6.38 0.04 1 464 53 VAL HA H 3.15 0.04 1 465 53 VAL HB H 1.48 0.04 1 466 53 VAL HG1 H 0.39 0.04 2 467 53 VAL HG2 H 0.65 0.04 2 468 53 VAL C C 176.50 0.4 1 469 53 VAL CA C 65.01 0.4 1 470 53 VAL CB C 31.32 0.4 1 471 53 VAL CG1 C 21.09 0.4 2 472 53 VAL CG2 C 20.76 0.4 2 473 53 VAL N N 119.02 0.4 1 474 54 ASP H H 7.32 0.04 1 475 54 ASP HA H 4.18 0.04 1 476 54 ASP HB2 H 2.91 0.04 2 477 54 ASP HB3 H 2.63 0.04 2 478 54 ASP C C 179.23 0.4 1 479 54 ASP CA C 56.88 0.4 1 480 54 ASP CB C 40.82 0.4 1 481 54 ASP N N 119.02 0.4 1 482 55 LEU H H 7.57 0.04 1 483 55 LEU HA H 3.74 0.04 1 484 55 LEU HB2 H 2.04 0.04 2 485 55 LEU HB3 H 1.27 0.04 2 486 55 LEU HD1 H 0.70 0.04 1 487 55 LEU HD2 H 0.70 0.04 1 488 55 LEU C C 175.64 0.4 1 489 55 LEU CA C 57.40 0.4 1 490 55 LEU CB C 40.11 0.4 1 491 55 LEU CD2 C 22.69 0.4 1 492 55 LEU N N 117.30 0.4 1 493 56 LYS H H 7.02 0.04 1 494 56 LYS HA H 1.83 0.04 1 495 56 LYS HB2 H 0.33 0.04 2 496 56 LYS HB3 H 1.21 0.04 2 497 56 LYS HG2 H 0.86 0.04 2 498 56 LYS HG3 H 0.75 0.04 2 499 56 LYS HD2 H 1.44 0.04 2 500 56 LYS HD3 H 1.51 0.04 2 501 56 LYS HE2 H 2.91 0.04 1 502 56 LYS HE3 H 2.91 0.04 1 503 56 LYS C C 178.15 0.4 1 504 56 LYS CA C 58.71 0.4 1 505 56 LYS CB C 30.77 0.4 1 506 56 LYS CG C 23.68 0.4 1 507 56 LYS CD C 29.26 0.4 1 508 56 LYS CE C 41.62 0.4 1 509 56 LYS N N 120.16 0.4 1 510 57 ASP H H 8.17 0.04 1 511 57 ASP HA H 4.20 0.04 1 512 57 ASP HB2 H 2.53 0.04 2 513 57 ASP HB3 H 2.45 0.04 2 514 57 ASP C C 178.43 0.4 1 515 57 ASP CA C 56.81 0.4 1 516 57 ASP CB C 40.11 0.4 1 517 57 ASP N N 117.30 0.4 1 518 58 LYS H H 7.95 0.04 1 519 58 LYS HA H 3.94 0.04 1 520 58 LYS HB2 H 1.51 0.04 2 521 58 LYS HB3 H 1.26 0.04 2 522 58 LYS HG2 H 1.58 0.04 1 523 58 LYS HG3 H 1.58 0.04 1 524 58 LYS HE2 H 2.76 0.04 2 525 58 LYS HE3 H 2.70 0.04 2 526 58 LYS C C 178.03 0.4 1 527 58 LYS CA C 56.34 0.4 1 528 58 LYS CB C 29.32 0.4 1 529 58 LYS CG C 24.99 0.4 1 530 58 LYS CE C 41.45 0.4 1 531 58 LYS N N 119.59 0.4 1 532 59 TRP H H 8.36 0.04 1 533 59 TRP HA H 4.13 0.04 1 534 59 TRP HB2 H 3.27 0.04 2 535 59 TRP HB3 H 3.24 0.04 2 536 59 TRP HD1 H 7.44 0.04 1 537 59 TRP HE1 H 11.44 0.04 1 538 59 TRP C C 176.02 0.4 1 539 59 TRP CA C 60.62 0.4 1 540 59 TRP CB C 29.67 0.4 1 541 59 TRP CD1 C 126.67 0.4 1 542 59 TRP CZ2 C 113.22 0.4 1 543 59 TRP N N 119.59 0.4 1 544 59 TRP NE1 N 133.20 0.4 1 545 60 LYS H H 7.80 0.04 1 546 60 LYS HA H 3.68 0.04 1 547 60 LYS HB2 H 1.93 0.04 2 548 60 LYS HB3 H 1.89 0.04 2 549 60 LYS HG2 H 1.36 0.04 2 550 60 LYS HG3 H 1.63 0.04 2 551 60 LYS HE2 H 2.93 0.04 1 552 60 LYS HE3 H 2.93 0.04 1 553 60 LYS C C 179.64 0.4 1 554 60 LYS CA C 60.01 0.4 1 555 60 LYS CB C 31.60 0.4 1 556 60 LYS CG C 24.68 0.4 1 557 60 LYS CE C 41.70 0.4 1 558 60 LYS N N 114.45 0.4 1 559 61 THR H H 7.87 0.04 1 560 61 THR HA H 4.07 0.04 1 561 61 THR HB H 4.25 0.04 1 562 61 THR HG2 H 1.18 0.04 1 563 61 THR C C 176.88 0.4 1 564 61 THR CA C 65.71 0.4 1 565 61 THR CB C 68.38 0.4 1 566 61 THR CG2 C 21.49 0.4 1 567 61 THR N N 112.16 0.4 1 568 62 LEU H H 8.40 0.04 1 569 62 LEU HA H 3.73 0.04 1 570 62 LEU HB2 H 1.76 0.04 2 571 62 LEU HB3 H 0.89 0.04 2 572 62 LEU HG H 1.65 0.04 1 573 62 LEU HD1 H 0.78 0.04 1 574 62 LEU HD2 H 0.78 0.04 1 575 62 LEU C C 177.34 0.4 1 576 62 LEU CA C 57.87 0.4 1 577 62 LEU CB C 41.48 0.4 1 579 63 VAL H H 7.88 0.04 1 580 63 VAL HA H 2.79 0.04 1 581 63 VAL HB H 1.53 0.04 1 582 63 VAL HG1 H 0.13 0.04 2 583 63 VAL HG2 H -0.03 0.04 2 584 63 VAL C C 176.58 0.4 1 585 63 VAL CA C 66.77 0.4 1 586 63 VAL CB C 30.70 0.4 1 587 63 VAL CG1 C 19.62 0.4 2 588 63 VAL CG2 C 21.90 0.4 2 589 63 VAL N N 119.02 0.4 1 590 64 HIS H H 7.39 0.04 1 591 64 HIS HA H 4.01 0.04 1 592 64 HIS HB2 H 3.11 0.04 2 593 64 HIS HB3 H 3.02 0.04 2 594 64 HIS HD2 H 6.95 0.04 1 595 64 HIS C C 177.18 0.4 1 596 64 HIS CA C 59.84 0.4 1 597 64 HIS CB C 29.95 0.4 1 598 64 HIS N N 114.45 0.4 1 599 65 THR H H 8.19 0.04 1 600 65 THR HA H 4.59 0.04 1 601 65 THR HB H 3.09 0.04 1 602 65 THR C C 174.73 0.4 1 603 65 THR CA C 66.51 0.4 1 604 65 THR CB C 68.56 0.4 1 605 65 THR CG2 C 21.09 0.4 1 606 65 THR N N 112.73 0.4 1 607 66 ALA H H 8.30 0.04 1 608 66 ALA HA H 3.84 0.04 1 609 66 ALA HB H 1.33 0.04 1 610 66 ALA C C 177.82 0.4 1 611 66 ALA CA C 53.93 0.4 1 612 66 ALA CB C 18.69 0.4 1 613 66 ALA N N 120.16 0.4 1 614 67 LYS H H 7.46 0.04 1 615 67 LYS HA H 4.03 0.04 1 616 67 LYS HB2 H 1.81 0.04 2 617 67 LYS HB3 H 1.62 0.04 2 618 67 LYS HG2 H 1.25 0.04 1 619 67 LYS HG3 H 1.25 0.04 1 620 67 LYS HD2 H 1.25 0.04 1 621 67 LYS HD3 H 1.25 0.04 1 622 67 LYS C C 176.65 0.4 1 623 67 LYS CA C 57.42 0.4 1 625 67 LYS CG C 25.57 0.4 1 626 67 LYS N N 113.31 0.4 1 627 68 ILE H H 7.28 0.04 1 628 68 ILE HA H 4.21 0.04 1 629 68 ILE HB H 1.85 0.04 1 630 68 ILE HG12 H 1.33 0.04 2 631 68 ILE HG13 H 1.20 0.04 2 632 68 ILE HG2 H 0.72 0.04 1 633 68 ILE HD1 H 0.60 0.04 1 634 68 ILE C C 174.86 0.4 1 635 68 ILE CA C 60.72 0.4 1 637 68 ILE CG1 C 24.86 0.4 1 638 68 ILE CG2 C 16.62 0.4 1 639 68 ILE CD1 C 12.69 0.4 1 640 68 ILE N N 116.73 0.4 1 641 69 SER H H 8.22 0.04 1 642 69 SER C C 173.87 0.4 1 643 69 SER CA C 56.73 0.4 1 644 69 SER CB C 62.69 0.4 1 646 70 PRO HA H 3.85 0.04 1 647 70 PRO HB2 H 2.33 0.04 2 648 70 PRO HB3 H 1.93 0.04 2 649 70 PRO HG2 H 0.90 0.04 2 650 70 PRO HG3 H 0.06 0.04 2 651 70 PRO C C 178.58 0.4 1 652 70 PRO CA C 65.91 0.4 1 654 70 PRO CG C 27.37 0.4 1 655 71 GLN H H 8.50 0.04 1 656 71 GLN HA H 4.14 0.04 1 657 71 GLN HB2 H 2.12 0.04 1 658 71 GLN HB3 H 2.12 0.04 1 659 71 GLN HG2 H 2.42 0.04 1 660 71 GLN HG3 H 2.42 0.04 1 661 71 GLN C C 176.49 0.4 1 662 71 GLN CA C 57.83 0.4 1 663 71 GLN CB C 27.75 0.4 1 664 71 GLN CG C 33.74 0.4 1 666 72 GLN H H 7.97 0.04 1 667 72 GLN HA H 4.31 0.04 1 668 72 GLN HB2 H 2.23 0.04 2 669 72 GLN HB3 H 1.98 0.04 2 670 72 GLN HG2 H 2.26 0.04 1 671 72 GLN HG3 H 2.26 0.04 1 672 72 GLN C C 175.37 0.4 1 673 72 GLN CA C 55.25 0.4 1 674 72 GLN CB C 29.67 0.4 1 675 72 GLN CG C 34.16 0.4 1 676 72 GLN N N 115.59 0.4 1 677 73 ARG H H 7.28 0.04 1 678 73 ARG HA H 4.18 0.04 1 679 73 ARG HB2 H 2.01 0.04 2 680 73 ARG HB3 H 1.75 0.04 2 681 73 ARG HG2 H 1.86 0.04 1 682 73 ARG HG3 H 1.86 0.04 1 683 73 ARG HD2 H 2.37 0.04 1 684 73 ARG HD3 H 2.37 0.04 1 685 73 ARG C C 175.76 0.4 1 686 73 ARG CA C 56.90 0.4 1 687 73 ARG CB C 29.38 0.4 1 688 73 ARG CG C 27.65 0.4 1 689 73 ARG N N 119.02 0.4 1 690 74 ARG H H 8.49 0.04 1 691 74 ARG HA H 4.51 0.04 1 692 74 ARG HB2 H 1.83 0.04 2 693 74 ARG HB3 H 1.70 0.04 2 694 74 ARG HG2 H 1.55 0.04 1 695 74 ARG HG3 H 1.55 0.04 1 696 74 ARG HD2 H 3.14 0.04 1 697 74 ARG HD3 H 3.14 0.04 1 698 74 ARG C C 176.18 0.4 1 699 74 ARG CA C 54.67 0.4 1 700 74 ARG CB C 31.67 0.4 1 701 74 ARG CG C 26.37 0.4 1 702 74 ARG N N 121.30 0.4 1 703 75 GLY H H 8.51 0.04 1 704 75 GLY HA2 H 3.80 0.04 2 705 75 GLY HA3 H 4.02 0.04 2 706 75 GLY C C 173.50 0.4 1 707 75 GLY CA C 44.01 0.4 1 708 75 GLY N N 108.16 0.4 1 709 76 GLU H H 8.37 0.04 1 710 76 GLU C C 175.03 0.4 1 711 76 GLU CA C 54.36 0.4 1 712 76 GLU N N 121.30 0.4 1 713 77 PRO HA H 4.38 0.04 1 714 77 PRO HB2 H 2.15 0.04 2 715 77 PRO HB3 H 1.82 0.04 2 716 77 PRO C C 173.10 0.4 1 717 77 PRO CA C 63.18 0.4 1 718 77 PRO CB C 31.60 0.4 1 719 77 PRO CG C 26.97 0.4 1 720 78 VAL H H 8.32 0.04 1 721 78 VAL C C 173.10 0.4 1 722 78 VAL CA C 59.13 0.4 1 723 78 VAL N N 121.88 0.4 1 724 79 PRO HA H 4.38 0.04 1 725 79 PRO HB2 H 2.54 0.04 2 726 79 PRO HB3 H 1.96 0.04 2 727 79 PRO HD2 H 3.79 0.04 2 728 79 PRO HD3 H 3.66 0.04 2 729 79 PRO C C 177.51 0.4 1 730 79 PRO CA C 63.10 0.4 1 731 79 PRO CB C 32.42 0.4 1 732 79 PRO CG C 27.37 0.4 1 733 79 PRO CD C 50.49 0.4 1 734 80 GLN H H 9.09 0.04 1 735 80 GLN HA H 3.73 0.04 1 736 80 GLN HB2 H 2.30 0.04 2 737 80 GLN HB3 H 1.95 0.04 2 738 80 GLN HG2 H 2.35 0.04 1 739 80 GLN HG3 H 2.35 0.04 1 740 80 GLN C C 177.12 0.4 1 741 80 GLN CA C 58.53 0.4 1 742 80 GLN CB C 28.03 0.4 1 743 80 GLN CG C 33.14 0.4 1 744 80 GLN N N 124.73 0.4 1 745 81 GLU H H 9.56 0.04 1 746 81 GLU HA H 4.09 0.04 1 747 81 GLU HB2 H 2.00 0.04 2 748 81 GLU HB3 H 2.03 0.04 2 749 81 GLU HG2 H 2.32 0.04 1 750 81 GLU HG3 H 2.32 0.04 1 751 81 GLU C C 179.06 0.4 1 752 81 GLU CA C 59.78 0.4 1 753 81 GLU CB C 28.03 0.4 1 754 81 GLU CG C 36.03 0.4 1 755 81 GLU N N 116.16 0.4 1 756 82 LEU H H 7.13 0.04 1 757 82 LEU HA H 4.23 0.04 1 758 82 LEU HB2 H 1.85 0.04 2 759 82 LEU HB3 H 1.43 0.04 2 760 82 LEU HG H 1.43 0.04 1 761 82 LEU HD1 H 0.95 0.04 2 762 82 LEU HD2 H 0.87 0.04 2 763 82 LEU C C 178.42 0.4 1 764 82 LEU CA C 56.95 0.4 1 765 82 LEU CB C 41.45 0.4 1 766 82 LEU CG C 26.67 0.4 1 767 82 LEU CD1 C 23.67 0.4 1 768 82 LEU CD2 C 23.67 0.4 1 769 82 LEU N N 117.30 0.4 1 770 83 LEU H H 7.60 0.04 1 771 83 LEU HA H 3.82 0.04 1 772 83 LEU HB2 H 1.97 0.04 2 773 83 LEU HB3 H 1.23 0.04 2 774 83 LEU HG H 1.55 0.04 1 775 83 LEU HD1 H 0.71 0.04 2 776 83 LEU HD2 H 0.56 0.04 2 777 83 LEU C C 178.44 0.4 1 778 83 LEU CA C 57.67 0.4 1 780 83 LEU CG C 25.47 0.4 1 781 83 LEU CD1 C 25.56 0.4 2 782 83 LEU CD2 C 21.16 0.4 2 783 83 LEU N N 118.45 0.4 1 784 84 ASN H H 8.73 0.04 1 785 84 ASN HA H 4.43 0.04 1 786 84 ASN HB2 H 2.87 0.04 1 787 84 ASN HB3 H 2.87 0.04 1 788 84 ASN C C 177.99 0.4 1 789 84 ASN CA C 55.55 0.4 1 790 84 ASN CB C 37.09 0.4 1 791 84 ASN N N 116.73 0.4 1 792 85 ARG H H 7.43 0.04 1 793 85 ARG HA H 4.15 0.04 1 794 85 ARG HB2 H 2.16 0.04 1 795 85 ARG HB3 H 2.16 0.04 1 796 85 ARG HG2 H 2.10 0.04 2 797 85 ARG HG3 H 1.89 0.04 2 798 85 ARG C C 180.01 0.4 1 799 85 ARG CA C 59.44 0.4 1 800 85 ARG CB C 31.37 0.4 1 801 85 ARG CG C 26.67 0.4 1 802 85 ARG N N 119.02 0.4 1 803 86 VAL H H 8.43 0.04 1 804 86 VAL HA H 3.84 0.04 1 805 86 VAL HB H 2.33 0.04 1 806 86 VAL HG1 H 0.90 0.04 2 807 86 VAL HG2 H 0.06 0.04 2 808 86 VAL C C 176.91 0.4 1 809 86 VAL CA C 66.34 0.4 1 810 86 VAL CB C 30.86 0.4 1 811 86 VAL CG1 C 22.87 0.4 2 812 86 VAL CG2 C 20.20 0.4 2 813 86 VAL N N 121.30 0.4 1 814 87 LEU H H 8.10 0.04 1 815 87 LEU HA H 4.07 0.04 1 816 87 LEU HB2 H 1.75 0.04 1 817 87 LEU HB3 H 1.75 0.04 1 818 87 LEU HG H 1.70 0.04 1 819 87 LEU HD1 H 0.84 0.04 2 820 87 LEU HD2 H 0.78 0.04 2 821 87 LEU C C 180.38 0.4 1 822 87 LEU CA C 57.93 0.4 1 823 87 LEU CB C 41.20 0.4 1 824 87 LEU CG C 26.54 0.4 1 825 87 LEU CD1 C 23.77 0.4 2 826 87 LEU CD2 C 22.87 0.4 2 827 87 LEU N N 117.88 0.4 1 828 88 ASN H H 8.42 0.04 1 829 88 ASN HA H 4.59 0.04 1 830 88 ASN HB2 H 2.87 0.04 2 831 88 ASN HB3 H 2.87 0.04 2 832 88 ASN C C 177.56 0.4 1 833 88 ASN CA C 55.81 0.4 1 834 88 ASN CB C 37.64 0.4 1 835 88 ASN N N 117.88 0.4 1 836 89 ALA H H 8.56 0.04 1 837 89 ALA HA H 4.57 0.04 1 838 89 ALA HB H 1.88 0.04 1 839 89 ALA C C 178.89 0.4 1 840 89 ALA CA C 55.10 0.4 1 841 89 ALA CB C 17.87 0.4 1 842 89 ALA N N 122.13 0.4 1 843 90 HIS H H 9.47 0.04 1 844 90 HIS HA H 4.67 0.04 1 845 90 HIS HB2 H 3.45 0.04 1 846 90 HIS HB3 H 3.45 0.04 1 847 90 HIS HD2 H 7.10 0.04 1 848 90 HIS C C 179.22 0.4 1 849 90 HIS CA C 60.70 0.4 1 850 90 HIS CB C 31.60 0.4 1 851 90 HIS N N 117.30 0.4 1 852 91 GLY H H 8.65 0.04 1 853 91 GLY HA2 H 4.05 0.04 2 854 91 GLY HA3 H 3.72 0.04 2 855 91 GLY C C 175.10 0.4 1 856 91 GLY CA C 46.93 0.4 1 857 91 GLY N N 105.88 0.4 1 858 92 TYR H H 8.21 0.04 1 859 92 TYR HA H 4.06 0.04 1 860 92 TYR HB2 H 3.07 0.04 2 861 92 TYR HB3 H 2.77 0.04 2 862 92 TYR HD1 H 6.03 0.04 1 863 92 TYR HD2 H 6.03 0.04 1 864 92 TYR HE1 H 5.78 0.04 1 865 92 TYR HE2 H 5.78 0.04 1 866 92 TYR C C 177.83 0.4 1 867 92 TYR CA C 61.26 0.4 1 868 92 TYR CB C 38.18 0.4 1 869 92 TYR CD1 C 132.37 0.4 1 870 92 TYR CD2 C 132.37 0.4 1 871 92 TYR CE1 C 116.60 0.4 1 872 92 TYR CE2 C 116.60 0.4 1 873 92 TYR N N 121.84 0.4 1 874 93 TRP H H 8.66 0.04 1 875 93 TRP HA H 4.34 0.04 1 876 93 TRP HB2 H 3.49 0.04 2 877 93 TRP HB3 H 3.16 0.04 2 878 93 TRP HD1 H 7.29 0.04 1 879 93 TRP HE1 H 9.52 0.04 1 880 93 TRP HZ2 H 7.32 0.04 1 881 93 TRP HZ3 H 7.67 0.04 1 882 93 TRP HH2 H 7.20 0.04 1 883 93 TRP C C 178.53 0.4 1 884 93 TRP CA C 59.82 0.4 1 885 93 TRP CB C 28.85 0.4 1 886 93 TRP CD1 C 126.62 0.4 1 887 93 TRP CZ2 C 114.31 0.4 1 888 93 TRP CZ3 C 119.85 0.4 1 889 93 TRP CH2 C 124.45 0.4 1 890 93 TRP N N 116.73 0.4 1 891 93 TRP NE1 N 128.25 0.4 1 892 94 THR H H 8.11 0.04 1 893 94 THR HA H 4.06 0.04 1 894 94 THR HB H 4.13 0.04 1 895 94 THR HG2 H 1.13 0.04 1 896 94 THR C C 175.72 0.4 1 897 94 THR CA C 65.82 0.4 1 898 94 THR CB C 68.65 0.4 1 899 94 THR CG2 C 20.79 0.4 1 900 94 THR N N 113.88 0.4 1 901 95 GLN H H 7.57 0.04 1 902 95 GLN HA H 4.08 0.04 1 903 95 GLN HB2 H 2.04 0.04 1 904 95 GLN HB3 H 2.04 0.04 1 905 95 GLN HG2 H 2.33 0.04 1 906 95 GLN HG3 H 2.33 0.04 1 907 95 GLN C C 177.46 0.4 1 908 95 GLN CA C 57.89 0.4 1 909 95 GLN CB C 27.79 0.4 1 910 95 GLN CG C 33.44 0.4 1 911 95 GLN N N 119.02 0.4 1 912 96 GLN H H 7.91 0.04 1 913 96 GLN HA H 3.90 0.04 1 914 96 GLN HB2 H 2.08 0.04 2 915 96 GLN HB3 H 1.87 0.04 2 916 96 GLN HG2 H 1.82 0.04 1 917 96 GLN HG3 H 1.82 0.04 1 918 96 GLN C C 177.40 0.4 1 919 96 GLN CA C 57.40 0.4 1 920 96 GLN CB C 28.19 0.4 1 921 96 GLN CG C 32.84 0.4 1 922 96 GLN N N 117.30 0.4 1 923 97 GLN H H 8.03 0.04 1 924 97 GLN HA H 4.13 0.04 1 925 97 GLN HB2 H 2.12 0.04 1 926 97 GLN HB3 H 2.12 0.04 1 927 97 GLN HG2 H 2.42 0.04 1 928 97 GLN HG3 H 2.42 0.04 1 929 97 GLN C C 177.08 0.4 1 930 97 GLN CA C 57.13 0.4 1 931 97 GLN CB C 28.30 0.4 1 932 97 GLN CG C 33.74 0.4 1 933 97 GLN N N 117.30 0.4 1 934 98 MET H H 7.96 0.04 1 935 98 MET HA H 4.31 0.04 1 936 98 MET HB2 H 2.54 0.04 2 937 98 MET HB3 H 2.08 0.04 2 942 99 GLN H H 8.08 0.04 1 943 99 GLN HA H 4.19 0.04 1 944 99 GLN HB2 H 2.06 0.04 1 945 99 GLN HB3 H 2.06 0.04 1 946 99 GLN HG2 H 2.33 0.04 1 947 99 GLN HG3 H 2.33 0.04 1 951 99 GLN CG C 33.44 0.4 1 953 100 GLN H H 8.08 0.04 1 954 100 GLN HA H 4.20 0.04 1 955 100 GLN HB2 H 2.08 0.04 1 956 100 GLN HB3 H 2.08 0.04 1 957 100 GLN HG2 H 2.37 0.04 1 958 100 GLN HG3 H 2.37 0.04 1 962 100 GLN CG C 33.44 0.4 1 964 101 LEU H H 8.02 0.04 1 965 101 LEU HA H 4.27 0.04 1 966 101 LEU HB2 H 1.56 0.04 1 967 101 LEU HB3 H 1.56 0.04 1 968 101 LEU HD1 H 0.87 0.04 2 969 101 LEU HD2 H 0.82 0.04 2 973 101 LEU CG C 20.37 0.4 1 974 101 LEU CD1 C 24.68 0.4 2 975 101 LEU CD2 C 22.79 0.4 2 977 102 GLN H H 8.18 0.04 1 978 102 GLN HA H 4.26 0.04 1 979 102 GLN HB2 H 2.06 0.04 1 980 102 GLN HB3 H 2.06 0.04 1 981 102 GLN HG2 H 2.30 0.04 1 982 102 GLN HG3 H 2.30 0.04 1 987 103 GLN H H 8.28 0.04 1 988 103 GLN HA H 4.32 0.04 1 989 103 GLN HB2 H 2.01 0.04 1 990 103 GLN HB3 H 2.01 0.04 1 991 103 GLN HG2 H 2.23 0.04 1 992 103 GLN HG3 H 2.23 0.04 1 996 103 GLN CG C 33.44 0.4 1 998 104 ASN H H 8.47 0.04 1 999 104 ASN HA H 4.73 0.04 1 1000 104 ASN HB2 H 2.81 0.04 2 1001 104 ASN HB3 H 2.70 0.04 2 1006 105 VAL H H 7.67 0.04 1 1007 105 VAL HA H 4.01 0.04 1 1008 105 VAL HB H 2.05 0.04 1 1009 105 VAL HG1 H 0.84 0.04 2 1010 105 VAL HG2 H 0.82 0.04 2 1014 105 VAL CG1 C 21.00 0.4 2 1015 105 VAL CG2 C 19.37 0.4 2 stop_ save_