============================================================================= 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 ============================================================================= 1cw8A3 GLY 4 H 0.00 0.06 0.01 -0.55 8.43 7.95 1cw8A3 GLY 4 HA2 0.00 -0.04 0.02 -0.51 4.01 3.47 1cw8A3 GLY 4 HA3 0.00 -0.02 0.02 -0.51 4.01 3.50 1cw8A3 GLY 7 H 0.00 0.08 0.01 -0.55 8.43 7.98 1cw8A3 GLY 7 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 1cw8A3 GLY 7 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 1cw8A3 GLY 8 H 0.00 0.12 0.16 -0.55 8.43 8.16 1cw8A3 GLY 8 HA2 0.00 0.06 0.60 -0.51 4.01 4.16 1cw8A3 GLY 8 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 1cw8A3 CYS 9 H 0.00 0.22 -0.01 -0.55 8.50 8.16 1cw8A3 CYS 9 HA 0.00 0.04 0.11 -0.75 4.58 3.97 1cw8A3 CYS 9 HB2 0.00 -0.04 -0.14 -0.04 2.97 2.75 1cw8A3 CYS 9 HB3 0.00 0.22 0.12 -0.04 2.97 3.27