NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | position | type |
27287 | 2pta | cing | recoord | 1-original | 8 | comment |
!roesy data (H2O) - roesy4_face2. ! !Note 1: number in parentheses are number of contours seen at lvl=0.025 of ROESY spectrum ! Peak picking paramaters in roesy_picknoe.mac ! lvl = 0.025, #lev = 25 level mult.= 1.28,geometric. Negative levels on. ! Nilges et al. Biopolymers 29, 813-822, (1990). ! !note 2: Naming- upfield=2 vs. downfield=1 ! Two beta protons are named downfield beta proton, hb1, ! and upfield beta proton, hb2; if degenerate, then hb*. ! For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23. ! If degenerate, use hb1* for the downfield and hb2* for the upfield. ! Gamma, delta, epsilon, and eta, protons were treated in a similar manner. ! !Note 2a: Naming Ile ! gamma CH3 hg2* ! gamma CH2 hg11 hg12, if they are degenerate, then use hg1* ! gamma and delta CH3 groups are distinguishable in the HCCH-TOCSY b/c ! they give very different patterns (as per Abey) ! !note 3a: Pseudo-corrections ! (a) CH3 groups add 1.0 A to the upper limit ! (b) CH2 group with degenerate protons add 1.0 A to the upper limit ! (c) degenerate CH3 groups for V, L add 1.7 A tot he upper limit ! (d) aromatics add 2.3 A to the upper limit ! ! !Conditions for 2D 150 ms ROESY (roesy_picknoe.mac) !contour level = 0.025 !# of levels= 25 !level mult= 1.28 !very strong (not used ) = 1.8 0 1.0 (1.8 to 2.8 angstroms) !strong noe (>=6 contours) = 1.8 0 1.0 (1.8 to 2.8 angstroms) !medium noe (3-6 countours) = 1.8 0 1.5 (1.8 to 3.3 angstroms) !weak noe (<3 countours) = 1.8 0 3.2 (1.8 to 5.0 angstroms) remarks file dihedral1.tbl remarks set up dihedral angle restraints for chi. remarks 2 line example follows remarks assign (segid="sbm1" and resid 1 and name c) (segid="sbm1" and resid 2 and name n) remarks (segid="sbm1" and resid 2 and name ca) (segid="sbm1" and resid 2 and name c) 1 -60 40 2 remarks ---------------------------------------------------------------------------------------------- restraints dihedral nassign 100 reset
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