============================================================================= 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 ============================================================================= 1fy4B1 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.62 1fy4B1 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 1fy4B1 ALA 2 H 0.00 0.17 0.08 -0.55 8.40 8.10 1fy4B1 ALA 2 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 1fy4B1 ALA 2 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1fy4B1 ARG 3 H 0.00 0.10 0.09 -0.55 8.46 8.10 1fy4B1 ARG 3 HA 0.00 0.24 0.58 -0.75 4.34 4.41 1fy4B1 ARG 3 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 1fy4B1 ARG 3 HB3 0.00 -0.00 0.07 -0.04 1.80 1.82 1fy4B1 ARG 3 HG2 0.00 0.05 -0.10 -0.04 1.67 1.58 1fy4B1 ARG 3 HG3 0.00 0.11 -0.09 -0.04 1.67 1.64 1fy4B1 ARG 3 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1fy4B1 ARG 3 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16