============================================================================= 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 ============================================================================= 1cw8A5 GLY 4 H 0.00 0.09 0.01 -0.55 8.43 7.99 1cw8A5 GLY 4 HA2 0.00 0.00 0.02 -0.51 4.01 3.52 1cw8A5 GLY 4 HA3 0.00 0.00 0.02 -0.51 4.01 3.52 1cw8A5 GLY 7 H 0.00 0.15 -0.04 -0.55 8.43 7.99 1cw8A5 GLY 7 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1cw8A5 GLY 7 HA3 0.00 -0.08 0.18 -0.51 4.01 3.60 1cw8A5 GLY 8 H 0.00 0.13 -0.07 -0.55 8.43 7.95 1cw8A5 GLY 8 HA2 0.00 0.12 0.46 -0.51 4.01 4.08 1cw8A5 GLY 8 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 1cw8A5 CYS 9 H 0.00 0.15 0.03 -0.55 8.50 8.13 1cw8A5 CYS 9 HA 0.00 0.05 0.19 -0.75 4.58 4.06 1cw8A5 CYS 9 HB2 0.00 -0.05 -0.12 -0.04 2.97 2.75 1cw8A5 CYS 9 HB3 0.00 0.18 0.07 -0.04 2.97 3.18