NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
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14510 |
1wwg   |
cing | 1-original | 3 | DYANA/DIANA | distance | general distance | simple |
#################################################################### #### Begin linker #################################################################### #----------------------BEGIN C4'-O4' BOND---------------------------- #### C4' to O4' 304 URA C4' 304 URA O4' 1.46 10.00E+00 305 RADE C4' 305 RADE O4' 1.46 10.00E+00 306 URA C4' 306 URA O4' 1.46 10.00E+00 307 RCYT C4' 307 RCYT O4' 1.46 10.00E+00 308 URA C4' 308 URA O4' 1.46 10.00E+00 309 RGUA C4' 309 RGUA O4' 1.46 10.00E+00 310 RGUA C4' 310 RGUA O4' 1.46 10.00E+00 ### C5' to O4' 304 URA C5' 304 URA O4' 2.42 10.00E+00 305 RADE C5' 305 RADE O4' 2.42 10.00E+00 306 URA C5' 306 URA O4' 2.42 10.00E+00 307 RCYT C5' 307 RCYT O4' 2.42 10.00E+00 308 URA C5' 308 URA O4' 2.42 10.00E+00 309 RGUA C5' 309 RGUA O4' 2.42 10.00E+00 310 RGUA C5' 310 RGUA O4' 2.42 10.00E+00 #----------------------END C4'-O4' BOND------------------------------ #--------------------- Begin Linker NOEs----------------------------- # URA 306 306 URA H6 306 URA H2' 4.00 1.00E+00 306 URA H6 306 URA H3' 3.00 1.00E+00 306 URA H3' 306 URA H5" 3.30 1.00E+00 306 URA H4' 306 URA H5' 2.70 10.00E+00 306 URA H4' 306 URA H5" 2.70 10.00E+00 306 URA H6 306 URA H5" 5.00 10.00E+00 #306 URA H2' 307 RCYT H6 5.00 1.00E+00 #SD via TYR? #306 URA H3' 307 RCYT H6 5.00 1.00E+00 #SD via TYR? # RCYT 307 307 RCYT H6 307 RCYT H2' 4.00 1.00E+00 307 RCYT H6 307 RCYT H3' 3.00 1.00E+00 307 RCYT H3' 307 RCYT H5" 3.30 1.00E+00 307 RCYT H4' 307 RCYT H5' 2.70 1.00E+00 307 RCYT H4' 307 RCYT H5" 2.70 1.00E+00 307 RCYT H4' 308 URA H5 5.00 1.00E+00 #307 RCYT Q5' 308 URA H5 5.80 1.00E+00 # URA 308 308 URA H6 308 URA H2' 4.00 1.00E+00 308 URA H6 308 URA H3' 3.00 1.00E+00 308 URA H3' 308 URA H5" 3.30 1.00E+00 308 URA H4' 308 URA H5' 2.70 1.00E+00 308 URA H4' 308 URA H5" 2.70 1.00E+00 308 URA H2' 309 RGUA H8 5.00 1.00E+00 308 URA H3' 309 RGUA H8 3.30 1.00E+00 #MFS # RGUA 309 309 RGUA H8 309 RGUA H2' 4.00 1.00E+00 309 RGUA H8 309 RGUA H3' 3.00 1.00E+00 309 RGUA H3' 309 RGUA H5" 3.30 1.00E+00 309 RGUA H4' 309 RGUA H5' 2.70 1.00E+00 309 RGUA H4' 309 RGUA H5" 2.70 1.00E+00 #################################################################### # Begin Intermolecular Interactions #################################################################### #------------------------------------------------------- # Intermolecular Hydrogen Bonds (H-bonds) #------------------------------------------------------- # GUA 309 309 RGUA O6 27 ALA HN 2.00 1.00E+00 309 RGUA O6 27 ALA N 3.00 1.00E+00 309 RGUA O6 36 ALA HN 2.00 1.00E+00 309 RGUA O6 36 ALA N 3.00 1.00E+00 309 RGUA H1 25 GLN O 2.00 1.00E+00 309 RGUA N1 25 GLN O 3.00 1.00E+00 309 RGUA H21 25 GLN O 2.00 1.00E+00 309 RGUA N2 25 GLN O 3.00 1.00E+00 #309 RGUA H21 22 ASP- O 2.00 1.00E+00 309 RGUA H22 22 ASP- O 2.00 1.00E+00 #309 RGUA N2 22 ASP- O 3.00 1.00E+00 309 RGUA O2' 23 ARG HH21 2.00 1.00E+00 #Likely 309 RGUA O2' 23 ARG NH2 3.00 1.00E+00 #Likely #309 RGUA OP2 37 LYS NZ 3.80 1.00E+00 #Questionable #309 RGUA N7 37 LYS HZ2 2.00 1.00E+00 #Likely #309 RGUA N7 37 LYS NZ 3.00 1.00E+00 #Likely # URA 308 308 URA O4 30 LYS HZ2 2.00 1.00E+00 #Likely 308 URA O4 30 LYS NZ 3.00 1.00E+00 #Likely 308 URA O2' 18 ARG HE 2.00 1.00E+00 308 URA O2' 18 ARG NE 3.00 1.00E+00 308 URA OP2 37 LYS NZ 3.80 1.00E+00 # RCYT 307 307 RCYT O2 42 LYS HZ1 2.00 1.00E+00 307 RCYT O2 42 LYS NZ 3.00 1.00E+00 307 RCYT N3 42 LYS HZ3 2.00 1.00E+00 307 RCYT N3 42 LYS NZ 3.00 1.00E+00 #307 RCYT OP2 28 TYR HH 2.00 1.00E+00 #Possible # URA 306 #306 URA O4 41 LYS HZ1 2.00 1.00E+00 #Likely #306 URA OP2 28 TYR HH 2.60 1.00E+00 #Likely #306 URA O2' 30 LYS HZ3 2.00 1.00E+00 #Questionable #306 URA O2' 30 LYS NZ 3.00 1.00E+00 #Questionable ##--------------------------------------------------------- ## Intermolecular NOEs ##--------------------------------------------------------- ### # URA 306 # NOTE: H5,H6, H2' exhibit large upfield shifts !!! 306 URA H1' 30 LYS QE 5.80 1.00E+00 306 URA H2' 28 TYR HA 5.00 1.00E+00 #was 3.3 306 URA H2' 28 TYR QD 3.20 1.00E+00 #was 4.5 306 URA H2' 28 TYR QE 3.20 1.00E+00 #was 4.5 306 URA H6 28 TYR QE 5.10 1.00E+00 306 URA H5 28 TYR QE 5.10 1.00E+00 306 URA H5 29 CYS- HA 5.00 1.00E+00 306 URA H5 29 CYS- QB 5.80 1.00E+00 306 URA H5 41 LYS QE 5.90 1.00E+00 306 URA H5 41 LYS QD 5.80 1.00E+00 #SD via QE # RCYT 307 # NOTE: H1',H5,H6 exhibit large downfield shifts!!! 307 RCYT H1' 27 ALA QB 5.50 1.00E+00 307 RCYT H4' 27 ALA QB 3.80 1.00E+00 307 RCYT H1' 36 ALA QB 3.80 1.00E+00 307 RCYT H1' 28 TYR QB 5.50 1.00E+00 307 RCYT H1' 28 TYR HA 5.00 1.00E+00 307 RCYT H1' 28 TYR QD 5.10 1.00E+00 307 RCYT H6 28 TYR HD1 2.70 1.00E+00 307 RCYT H5 28 TYR HE1 2.70 1.00E+00 307 RCYT H1' 42 LYS QE 5.80 1.00E+00 # URA 308 308 URA H6 27 ALA QB 3.80 1.00E+00 308 URA H5 27 ALA QB 3.80 1.00E+00 308 URA H6 21 LEU QD1 3.30 1.00E+00 308 URA H5 21 LEU QD1 3.30 1.00E+00 308 URA H5 30 LYS QE 5.80 1.00E+00 308 URA H5 18 ARG HA 5.00 1.00E+00 308 URA H5 18 ARG QB 5.80 1.00E+00 308 URA H5 18 ARG QG 5.80 1.00E+00 #308 URA H6 18 ARG HA 5.00 1.00E+00 #SD via H5 # RGUA 309 309 RGUA H8 35 TRP HZ3 5.00 1.00E+00 #309 RGUA H8 35 TRP HH2 5.00 1.00E+00 #SD via HZ3 #309 RGUA H8 35 TRP HE3 5.00 1.00E+00 #SD via HZ3 309 RGUA H8 27 ALA QB 6.50 1.00E+00 309 RGUA H8 36 ALA QB 6.50 1.00E+00 309 RGUA H8 21 LEU QD1 6.50 1.00E+00 309 RGUA H1' 21 LEU QD1 4.80 1.00E+00 309 RGUA H8 37 LYS QE 5.80 1.00E+00 #309 RGUA H8 37 LYS QD 5.80 1.00E+00 #SD via QE #309 RGUA H8 35 TRP HZ2 5.00 1.00E+00 #SD via H2 #309 RGUA H1' 35 TRP HZ2 5.00 1.00E+00 #SD via HZ3 309 RGUA H2' 35 TRP HZ3 5.00 1.00E+00 309 RGUA H1' 35 TRP HH2 5.00 1.00E+00 309 RGUA H2' 35 TRP HH2 5.00 1.00E+00 309 RGUA H1' 23 ARG QD 4.10 1.00E+00 309 RGUA Q2 35 TRP HE1 4.10 1.00E+00 309 RGUA Q2 21 LEU QD2 3.80 1.00E+00 309 RGUA Q2 21 LEU QB 6.30 1.00E+00 309 RGUA Q2 23 ARG HA 5.80 1.00E+00 309 RGUA Q2 25 GLN HN 4.10 1.00E+00 ###################################################################### ####### End NC-linker ###################################################################### ################################################################# ##### Begin NC-Linker Restraints ################################################################# #--------------------------------------------------------------- # Begin NC Protein Restraints # ZN Ligands #----------------------------------------------------------------- 39 CYSZ ZN 26 CYS- CB 3.10 10.00E+00 39 CYSZ ZN 29 CYS- CB 3.10 10.00E+00 39 CYSZ ZN 39 CYSZ CB 3.10 10.00E+00 39 CYSZ ZN 26 CYS- SG 2.25 10.00E+00 39 CYSZ ZN 29 CYS- SG 2.25 10.00E+00 39 CYSZ ZN 39 CYSZ SG 2.25 10.00E+00 39 CYSZ ZN 34 HIS NE2 1.90 10.00E+00 39 CYSZ ZN 34 HIS ND1 4.13 5.00E+00 39 CYSZ ZN 34 HIS CG 4.13 5.00E+00 #----------------------------------------------------------------- # ZN Geometry #----------------------------------------------------------------- 39 CYSZ SG 26 CYS- SG 3.70 10.00E+00 39 CYSZ SG 29 CYS- SG 3.70 10.00E+00 26 CYS- SG 29 CYS- SG 3.70 10.00E+00 39 CYSZ SG 34 HIS NE2 3.50 10.00E+00 26 CYS- SG 34 HIS NE2 3.50 10.00E+00 29 CYS- SG 34 HIS NE2 3.50 10.00E+00 #----------------------------------------------------------------- # Hydrogen Bonds #----------------------------------------------------------------- #Tail 21 LEU N 18 ARG O 2.70 1.00E+00 21 LEU HN 18 ARG O 1.80 1.00E+00 25 GLN N 22 ASP- O 2.70 1.00E+00 25 GLN HN 22 ASP- O 1.80 1.00E+00 33 GLY N 24 ASP- O 2.70 1.00E+00 33 GLY HN 24 ASP- O 1.80 1.00E+00 26 CYS- N 31 GLU- O 2.70 1.00E+00 26 CYS- HN 31 GLU- O 1.80 1.00E+00 #30 LYS N 26 CYS- O 2.70 1.00E+00 #30 LYS HN 26 CYS- O 1.80 1.00E+00 28 TYR HN 26 CYS- SG 2.25 1.00E+00 28 TYR N 26 CYS- SG 3.25 1.00E+00 31 GLU- HN 29 CYS- SG 2.25 1.00E+00 31 GLU- N 29 CYS- SG 3.25 1.00E+00 29 CYS- HN 26 CYS- SG 2.25 1.00E+00 29 CYS- N 26 CYS- SG 3.25 1.00E+00 38 ASP- N 35 TRP O 2.70 1.00E+00 38 ASP- HN 35 TRP O 1.80 1.00E+00 39 CYSZ N 36 ALA O 2.70 1.00E+00 39 CYSZ HN 36 ALA O 1.80 1.00E+00 41 LYS HN 39 CYSZ SG 2.25 1.00E+00 41 LYS N 39 CYSZ SG 3.25 1.00E+00 42 LYS HN 39 CYSZ O 1.80 1.00E+00 42 LYS N 39 CYSZ O 2.70 1.00E+00 #-------------------------------------------- # Unusual H-bonds 23 ARG O 35 TRP HE1 1.90 1.00E+00 23 ARG O 35 TRP NE1 2.90 1.00E+00 #----------- End NC Protein HBond Restraints #------------------------------------------------------- # Begin Intermolecular NC-Linker RNA H-bond Restraints #------------------------------------------------------- # GUA 309 309 RGUA O6 27 ALA HN 1.80 1.00E+00 309 RGUA O6 27 ALA N 2.70 1.00E+00 309 RGUA O6 36 ALA HN 1.80 1.00E+00 309 RGUA O6 36 ALA N 2.70 1.00E+00 309 RGUA H1 25 GLN O 1.80 1.00E+00 309 RGUA N1 25 GLN O 2.70 1.00E+00 309 RGUA H21 25 GLN O 1.80 1.00E+00 309 RGUA N2 25 GLN O 2.70 1.00E+00 309 RGUA H21 22 ASP- O 1.80 1.00E+00 309 RGUA H22 22 ASP- O 1.80 1.00E+00 309 RGUA N2 22 ASP- O 2.00 1.00E+00 309 RGUA O2' 23 ARG HE 1.80 1.00E+00 309 RGUA O2' 23 ARG NE 2.70 1.00E+00 #309 RGUA OP2 37 LYS HZ2 1.80 1.00E+00 #Questionable #309 RGUA OP2 37 LYS NZ 2.70 1.00E+00 #Questionable 309 RGUA N7 37 LYS HZ2 1.80 1.00E+00 #Questionable 309 RGUA N7 37 LYS NZ 2.70 1.00E+00 #Questionable # URA 308 #308 URA O4 30 LYS HZ2 1.80 1.00E+00 #Questionable #308 URA O4 30 LYS NZ 2.70 1.00E+00 #Questionable 308 URA O2' 18 ARG HE 1.80 1.00E+00 308 URA O2' 18 ARG NE 2.70 1.00E+00 # URA 307 307 RCYT O2 42 LYS HZ1 1.80 1.00E+00 307 RCYT O2 42 LYS NZ 2.70 1.00E+00 307 RCYT N3 42 LYS HZ3 1.80 1.00E+00 307 RCYT N3 42 LYS NZ 2.70 1.00E+00 # URA 306 #306 URA O4 41 LYS HZ1 1.80 1.00E+00 #Questionable #306 URA O4 41 LYS NZ 2.70 1.00E+00 #Questionable #306 URA O2' 30 LYS HZ3 1.80 1.00E+00 #Questionable #306 URA O2' 30 LYS NZ 2.70 1.00E+00 #Questionable #----------------------BEGIN C4'-O4' BOND---------------------------- #### C4' to O4' 304 URA C4' 304 URA O4' 1.44 10.00E+00 305 RADE C4' 305 RADE O4' 1.44 10.00E+00 306 URA C4' 306 URA O4' 1.44 10.00E+00 307 RCYT C4' 307 RCYT O4' 1.44 10.00E+00 308 URA C4' 308 URA O4' 1.44 10.00E+00 309 RGUA C4' 309 RGUA O4' 1.44 10.00E+00 310 RGUA C4' 310 RGUA O4' 1.44 10.00E+00 ### C5' to O4 ' 304 URA C5' 304 URA O4' 2.32 10.00E+00 305 RADE C5' 305 RADE O4' 2.32 10.00E+00 306 URA C5' 306 URA O4' 2.32 10.00E+00 307 RCYT C5' 307 RCYT O4' 2.32 10.00E+00 308 URA C5' 308 URA O4' 2.32 10.00E+00 309 RGUA C5' 309 RGUA O4' 2.32 10.00E+00 310 RGUA C5' 310 RGUA O4' 2.32 10.00E+00 #----------------------END C4'-O4' BOND------------------------------ ################################################################# ###### END NC-Linker Restraints #################################################################
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