============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ztzP1 ALA 1 HA 0.00 -0.00 0.17 -0.75 4.34 3.75 1ztzP1 ALA 1 HB3 0.00 -0.04 0.02 -0.04 1.41 1.35 1ztzP1 GLY 2 H 0.00 0.05 0.06 -0.55 8.43 7.99 1ztzP1 GLY 2 HA2 0.00 0.19 0.84 -0.51 4.01 4.53 1ztzP1 GLY 2 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 1ztzP1 ALA 3 H 0.00 0.10 0.11 -0.55 8.40 8.06 1ztzP1 ALA 3 HA 0.00 0.00 0.30 -0.75 4.34 3.89 1ztzP1 ALA 3 HB3 0.00 0.06 -0.18 -0.04 1.41 1.25 1ztzP1 ALA 4 H 0.00 0.03 -0.63 -0.55 8.40 7.25 1ztzP1 ALA 4 HA 0.00 0.02 0.19 -0.75 4.34 3.80 1ztzP1 ALA 4 HB3 0.00 0.10 0.06 -0.04 1.41 1.53