Author: Dave Case
Date:   9/18/91

PROGRAM: sander

PROBLEM: There was a mistake in identifying the heme macrocyle in chemical
	 shift calculations, and applying special code to handle it.

SYMPTOM: Would affect only calculations on heme proteins, and then only if
	 the heme group is non-planar. Even then the errors are small except 
	 for protons very near the heme group.  Since the empirical formulas 
	 used were calbrated on planar hemes, calculations on non-planar hemes 
	 would be suspect anyway, but the corrected results should be better 
	 than the incorrect ones.

FIX: two "if" statements in routine cshf.f that identified the heme macrocycle
	 contribution have been fixed.


CODE: cshf.f :

Modified lines have '!' 
Order is "************* old --- new  *************** old --- new"

***************
*** 178,184
  c  --   get normal to this ring
  c
            if (i.eq.1) then
!             if(namr(j)(1:5) .eq. 'HEM M') then
                call plane(iatr(4,j),iatr(8,j),iatr(12,j),x,rn(1,j),
       .               drn(1,1,j),cent(1,j))
              else

--- 178,184 -----
  c  --   get normal to this ring
  c
            if (i.eq.1) then
!             if(namr(j)(1:3).eq.'HEM'.and.namr(j)(8:8).eq.'M') then
                call plane(iatr(4,j),iatr(8,j),iatr(12,j),x,rn(1,j),
       .               drn(1,1,j),cent(1,j))
              else
***************
*** 245,251
                d(n,iprot(i)) = d(n,iprot(i)) - dshift(n)*fac
                d(n,iatr(k,j)) = d(n,iatr(k,j)) - dshift(n+3)*fac
                d(n,iatr(kp1,j)) = d(n,iatr(kp1,j)) - dshift(n+6)*fac
!               if(namr(j)(1:5) .eq. 'HEM M') then
                  d(n,iatr(4,j)) = d(n,iatr(4,j)) - dshifr(n)*fac
                  d(n,iatr(8,j)) = d(n,iatr(8,j)) - dshifr(n+3)*fac
                  d(n,iatr(12,j)) = d(n,iatr(12,j)) - dshifr(n+6)*fac

--- 245,251 -----
                d(n,iprot(i)) = d(n,iprot(i)) - dshift(n)*fac
                d(n,iatr(k,j)) = d(n,iatr(k,j)) - dshift(n+3)*fac
                d(n,iatr(kp1,j)) = d(n,iatr(kp1,j)) - dshift(n+6)*fac
!               if(namr(j)(1:3).eq.'HEM'.and.namr(j)(8:8).eq.'M') then
                  d(n,iatr(4,j)) = d(n,iatr(4,j)) - dshifr(n)*fac
                  d(n,iatr(8,j)) = d(n,iatr(8,j)) - dshifr(n+3)*fac
                  d(n,iatr(12,j)) = d(n,iatr(12,j)) - dshifr(n+6)*fac