NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
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25249 |
2k78   |
15913 | cing | 1-original | 4 | XPLOR/CNS | distance | NOE | simple |
!Intermolecular NOES based on partial assignment of ZnPPIX.
! 2D Filtered NOESY or 3D FNOESY used (F1F2 and F2). Jan 25, 2006. Updated February 22, 2007
!These intermolecular NOEs were assigned based on 2D Filtered NOEs.
! Fortunately, the crystal structure rev!ealed contact with these residues.
!ILE 45 to ZnPPIX
!Ile 45 HD1 to gamma meso-proton of ZnPPIX
assign (resid 45 and name HD1#) !11.7e5 2DFNOE
(resid 148 and name HHA) 5.50 3.8 0.0
!Ile 45 HD1 to 5-CH3 proton of ZnPPIX
assign (resid 45 and name HD1#) !1.38e6 2DFNOE
(resid 148 and name HMD3) 5.50 3.8 0.0
!ILE 118 to ZnPPIX
!Ile 118 HD1 to alpha meso-proton of ZnPPIX
assign (resid 118 and name HD1#) !1.48e6 2DFNOE
(resid 148 and name HHC) 3.30 2.5 0.0
!Ile 118 HD1 to 2-alpha vinyl protons of ZnPPIX
assign (resid 118 and name HD1#) !7.1e5 2DFNOE
(resid 148 and name HAB) 3.30 2.6 0.0
!Ile 118 HD1 to 3-CH3 proton of ZnPPIX
assign (resid 118 and name HD1#) !2.52e6 2DFNOE
(resid 148 and name HMC1) 3.30 2.6 0.0
!VAL 116 to ZnPPIX
!Val 116 HG1# to alpha meso-proton of ZnPPIX
assign (resid 116 and name HG1#) !6.45e5 2DFNOE
(resid 148 and name HHC) 5.50 3.8 0.0
!Val116 HG1# to 3-CH3 of ZnPPIX
assign (resid 116 and name HG1#) !2.63e6 2DFNOE
(resid 148 and name HMC1) 3.80 3.3 0.0
!Val 116 HG2# to beta meso-proton of ZnPPIX
assign (resid 116 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HHD) 5.50 3.8 0.0
!Val 116 HG2# to 4-alpha vinyl of ZnPPIX
assign (resid 116 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HAC) 5.50 3.8 0.0
!Val 116 HG2# to 3-CH3 of ZnPPIX
assign (resid 116 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HMC3) 5.50 3.8 0.0
!Based on 3D NOESY and 3D FNOESY (Feb 22, 2007)
!Tyr 137 HA to 4-alpha vinyl of ZnPPIX
!assign (resid 137 and name HA) !6.96e5 2DFNOE
! (resid 148 and name HAC) 3.30 2.5 0.0
!ALA 46 HB to beta meso-proton of ZnPPIX
assign (resid 46 and name HB#) !2.56e6 2DFNOE
(resid 148 and name HHD) 3.30 2.5 0.0
!ALA 46 HB to 4-alpha vinyl of ZnPPIX
assign (resid 46 and name HB#) !1.18e6 2DFNOE
(resid 148 and name HAC) 3.8 3.3 0.0
!ALA 46 HB to 5-CH3 of ZnPPIX
assign (resid 46 and name HB#) !3.56e6 2DFNOE
(resid 148 and name HMD1) 5.50 3.8 0.0
!Added 2/28/07 Based on 3DFNOE or 3DNOE. Some do not appear in the 3DFNOE, but in the 2DFNOE.
!H3 proton of ZnPPIX
!9/5 fixed was not used b4
assign (resid 114 and name HD1#) !6.96e5 2DFNOE
(resid 148 and name HMD1) 3.8 3.3 0.0
!9/5 fixed was not used b4
!Ile 135 HG2 to beta meso proton of ZnPPIX
assign (resid 135 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HHD) 5.50 3.8 0.0
!9/5 fixed was not used b4
!Ile 135 HG2 to 5-CH3 proton of ZnPPIX
assign (resid 135 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HMD1) 3.30 2.5 0.0
!Ile 114 HG2 to 5-CH3 proton of ZnPPIX
assign (resid 114 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HMD1) 3.30 2.5 0.0
!Ile 114 HD1 to beta meso proton of ZnPPIX
assign (resid 114 and name HD1#) !6.96e5 2DFNOE
(resid 148 and name HHD) 5.50 3.8 0.0
!Ile 114 HD1 to 4-beta vinyl of ZnPPIX
assign (resid 114 and name HD1#) !1.18e6 2DFNOE
(resid 148 and name HBC1) 3.80 3.3 0.0
!Ile 114 HD1 to 4-alpha vinyl of ZnPPIX
assign (resid 114 and name HD1#) !1.18e6 2DFNOE
(resid 148 and name HAC) 3.80 3.0 0.0
!ARTIFICIAL RESTRAINT BETWEEN Y129OH AND Re
assign (resid 148 and name ZN) !6.96e5 2DFNOE
(resid 129 and name OH) 2.20 0.2 0.4
!ADDED WITH PIPP July 11,2007
!Tyr 133 HA to 5-CH3 proton of ZnPPIX
assign (resid 133 and name HA) !6.96e5 2DFNOE
(resid 148 and name HMD1) 5.50 3.8 0.0
!Ile 135 HA to 5-CH3 proton of ZnPPIX
assign (resid 135 and name HA) !6.96e5 2DFNOE
(resid 148 and name HMD1) 5.50 3.8 0.0
!Added July 19, 2007
!Trp 74 HA to cis 2-beta proton of ZnPPIX
assign (resid 74 and name HA) !6.96e5 2DFNOE
(resid 148 and name HBB1) 3.80 3.3 0.0
!Trp 74 HA to trans 2-beta proton of ZnPPIX
assign (resid 74 and name HA) !6.96e5 2DFNOE
(resid 148 and name HBB2) 3.80 3.3 0.0
!Added based on ensemble and CNOE data 9/11/07
!Ile 45 to 6-CH2alpha proton of ZnPPIX
assign (resid 45 and name HD1#) !6.96e5 2DFNOE
(resid 148 and name HAD1) 5.50 3.8 0.0
!Ile 45 to 6-CH2beta proton of ZnPPIX
assign (resid 45 and name HD1#) !6.96e5 2DFNOE
(resid 148 and name HBD2) 5.50 3.8 0.0
!Added 9/12/07 (commented out 9/14/07)
!N70 HB2 to 8-CH3 proton of ZnPPIX
!assign (resid 70 and name HB#) !6.96e5 2DFNOE
! (resid 148 and name HMA1) 5.50 3.8 0.0
!Added 9/12/07
!Ile75 HG to 3-CH3 proton of ZnPPIX
assign (resid 75 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HMC1) 5.50 3.8 0.0
!Added 9/12/07
!Ile75 HD to 4-beta vinyl proton of ZnPPIX
assign (resid 75 and name HD1#) !6.96e5 2DFNOE
(resid 148 and name HBC1) 3.80 3.3 0.0
!Added 9/12/07
!Phe127 HD/HE to 2-beta vinyl proton of ZnPPIX
!assign (resid 127 and name HD1 || HE1) !6.96e5 2DFNOE
! (resid 148 and name HBB1) 3.80 3.3 0.0
assign (resid 148 and name HBB1) ((resid 127 and name HD1) or (resid 127 and name HE1)) 3.80 3.3 0.0
!Added 9/12/07
!Phe127 HD/HE to 1-CH3 proton of ZnPPIX
!assign (resid 127 and name HD1 || HE1) !6.96e5 2DFNOE
! (resid 148 and name HMB2) 5.50 3.8 0.0
assign (resid 148 and name HMB2) ((resid 127 and name HD1) or (resid 127 and name HE1)) 5.50 3.80 0.0
!Added 9/13/07
!Val122 HG2 to 1-CH3 proton of ZnPPIX
assign (resid 122 and name HG2#) !6.96e5 2DFNOE
(resid 148 and name HMB1) 3.80 3.3 0.0
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