============================================================================= 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 ============================================================================= 1cw8A2 GLY 4 H 0.00 0.09 0.01 -0.55 8.43 7.98 1cw8A2 GLY 4 HA2 0.00 -0.00 0.01 -0.51 4.01 3.51 1cw8A2 GLY 4 HA3 0.00 0.00 0.01 -0.51 4.01 3.51 1cw8A2 GLY 7 H 0.00 0.06 0.02 -0.55 8.43 7.96 1cw8A2 GLY 7 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 1cw8A2 GLY 7 HA3 0.00 -0.05 0.18 -0.51 4.01 3.63 1cw8A2 GLY 8 H 0.00 0.08 0.08 -0.55 8.43 8.04 1cw8A2 GLY 8 HA2 0.00 0.07 0.53 -0.51 4.01 4.10 1cw8A2 GLY 8 HA3 0.00 0.01 0.36 -0.51 4.01 3.86 1cw8A2 CYS 9 H 0.00 0.30 0.14 -0.55 8.50 8.39 1cw8A2 CYS 9 HA 0.00 0.10 0.28 -0.75 4.58 4.21 1cw8A2 CYS 9 HB2 0.00 -0.01 0.01 -0.04 2.97 2.93 1cw8A2 CYS 9 HB3 0.00 0.18 -0.03 -0.04 2.97 3.07