============================================================================= 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 ============================================================================= 1d6eD1 ARG 805 HA 0.00 -0.02 0.04 -0.75 4.34 3.60 1d6eD1 ARG 805 HB2 0.00 0.00 -0.00 -0.04 1.90 1.86 1d6eD1 ARG 805 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1d6eD1 ARG 805 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 1d6eD1 ARG 805 HG3 0.00 -0.01 0.01 -0.04 1.67 1.62 1d6eD1 ARG 805 HD2 0.00 0.01 -0.00 -0.04 3.22 3.18 1d6eD1 ARG 805 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1d6eD1 MET 807 HA 0.00 -0.10 0.20 -0.75 4.52 3.87 1d6eD1 MET 807 HB2 0.00 0.00 0.02 -0.04 2.15 2.14 1d6eD1 MET 807 HB3 0.00 -0.02 0.07 -0.04 2.03 2.04 1d6eD1 MET 807 HG2 0.00 -0.03 -0.02 -0.04 2.63 2.54 1d6eD1 MET 807 HG3 0.00 0.12 -0.14 -0.04 2.56 2.50 1d6eD1 MET 807 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 1d6eD1 ALA 808 H 0.00 0.05 0.11 -0.55 8.40 8.01 1d6eD1 ALA 808 HA 0.00 0.10 0.79 -0.75 4.34 4.48 1d6eD1 ALA 808 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 1d6eD1 SER 809 H 0.00 0.11 0.08 -0.55 8.46 8.10 1d6eD1 SER 809 HA 0.00 0.14 0.35 -0.75 4.49 4.23 1d6eD1 SER 809 HB2 0.00 -0.01 0.10 -0.04 3.95 3.99 1d6eD1 SER 809 HB3 0.00 0.01 0.07 -0.04 3.93 3.97