============================================================================= 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 ============================================================================= 1cwzA7 GLY 4 H 0.00 0.09 0.01 -0.55 8.43 7.98 1cwzA7 GLY 4 HA2 0.00 -0.01 0.01 -0.51 4.01 3.50 1cwzA7 GLY 4 HA3 0.00 -0.01 0.00 -0.51 4.01 3.50 1cwzA7 GLY 7 H 0.00 0.16 -0.06 -0.55 8.43 7.98 1cwzA7 GLY 7 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1cwzA7 GLY 7 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 1cwzA7 GLY 8 H 0.00 0.20 -0.04 -0.55 8.43 8.04 1cwzA7 GLY 8 HA2 0.00 0.12 0.64 -0.51 4.01 4.26 1cwzA7 GLY 8 HA3 0.00 0.03 0.33 -0.51 4.01 3.85 1cwzA7 CYS 9 H 0.00 0.25 -0.12 -0.55 8.50 8.08 1cwzA7 CYS 9 HA 0.00 0.04 0.13 -0.75 4.58 4.00 1cwzA7 CYS 9 HB2 0.00 -0.00 0.11 -0.04 2.97 3.04 1cwzA7 CYS 9 HB3 0.00 0.21 0.43 -0.04 2.97 3.58