============================================================================= 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 ============================================================================= 1cwzA6 GLY 4 H 0.00 0.07 0.02 -0.55 8.43 7.97 1cwzA6 GLY 4 HA2 0.00 -0.04 0.04 -0.51 4.01 3.50 1cwzA6 GLY 4 HA3 0.00 0.00 0.10 -0.51 4.01 3.60 1cwzA6 GLY 7 H 0.00 0.18 -0.04 -0.55 8.43 8.03 1cwzA6 GLY 7 HA2 0.00 -0.10 0.23 -0.51 4.01 3.63 1cwzA6 GLY 7 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 1cwzA6 GLY 8 H 0.00 0.07 -0.03 -0.55 8.43 7.92 1cwzA6 GLY 8 HA2 0.00 -0.04 0.29 -0.51 4.01 3.76 1cwzA6 GLY 8 HA3 0.00 0.17 0.52 -0.51 4.01 4.19 1cwzA6 CYS 9 H 0.00 0.07 0.01 -0.55 8.50 8.03 1cwzA6 CYS 9 HA 0.00 0.11 0.15 -0.75 4.58 4.08 1cwzA6 CYS 9 HB2 0.00 -0.05 -0.19 -0.04 2.97 2.69 1cwzA6 CYS 9 HB3 0.00 -0.03 0.08 -0.04 2.97 2.97