============================================================================= 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 ============================================================================= 1cw8A4 GLY 4 H 0.00 0.10 0.02 -0.55 8.43 8.00 1cw8A4 GLY 4 HA2 0.00 0.00 0.01 -0.51 4.01 3.52 1cw8A4 GLY 4 HA3 0.00 0.00 0.01 -0.51 4.01 3.52 1cw8A4 GLY 7 H 0.00 0.06 -0.06 -0.55 8.43 7.88 1cw8A4 GLY 7 HA2 0.00 -0.05 0.21 -0.51 4.01 3.66 1cw8A4 GLY 7 HA3 0.00 -0.01 0.18 -0.51 4.01 3.68 1cw8A4 GLY 8 H 0.00 0.15 0.02 -0.55 8.43 8.05 1cw8A4 GLY 8 HA2 0.00 0.04 0.35 -0.51 4.01 3.90 1cw8A4 GLY 8 HA3 0.00 0.13 0.64 -0.51 4.01 4.27 1cw8A4 CYS 9 H 0.00 0.26 -0.20 -0.55 8.50 8.02 1cw8A4 CYS 9 HA 0.00 0.05 0.07 -0.75 4.58 3.95 1cw8A4 CYS 9 HB2 0.00 0.04 -0.02 -0.04 2.97 2.94 1cw8A4 CYS 9 HB3 0.00 -0.03 -0.29 -0.04 2.97 2.61