============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 2 0.900 25.611 31.524 -0.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rf1H1 GLY 1 HA2 0.09 -0.08 0.17 -0.51 4.01 3.68 1rf1H1 GLY 1 HA3 0.03 -0.02 0.17 -0.51 4.01 3.68 1rf1H1 HIS 2 H 0.23 0.04 0.09 -0.55 8.41 8.22 1rf1H1 HIS 2 HA 0.00 0.25 0.86 -0.75 4.63 4.98 1rf1H1 HIS 2 HB2 0.00 -0.05 0.06 -0.04 3.26 3.23 1rf1H1 HIS 2 HB3 0.00 0.01 -0.01 -0.04 3.20 3.17 1rf1H1 HIS 2 HD2 0.00 -0.00 -0.18 -0.04 6.97 6.74 1rf1H1 HIS 2 HE1 0.00 0.00 -0.00 -0.04 7.75 7.70 1rf1H1 ARG 3 H 0.08 0.18 0.02 -0.55 8.46 8.19 1rf1H1 ARG 3 HA -0.13 0.20 0.83 -0.75 4.34 4.48 1rf1H1 ARG 3 HB2 0.00 -0.00 0.18 -0.04 1.90 2.04 1rf1H1 ARG 3 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 1rf1H1 ARG 3 HG2 -0.03 0.02 -0.47 -0.04 1.67 1.16 1rf1H1 ARG 3 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1rf1H1 ARG 3 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.08 1rf1H1 ARG 3 HD3 -0.07 0.09 0.01 -0.04 3.22 3.22 1rf1H1 PRO 4 HA 0.10 0.08 0.20 -0.51 4.44 4.31 1rf1H1 PRO 4 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 1rf1H1 PRO 4 HB3 0.12 0.02 0.04 -0.04 2.02 2.16 1rf1H1 PRO 4 HG2 -0.03 0.04 -0.00 -0.04 2.03 2.00 1rf1H1 PRO 4 HG3 -0.04 0.04 0.02 -0.04 2.03 2.02 1rf1H1 PRO 4 HD2 -0.17 0.16 0.11 -0.04 3.68 3.74 1rf1H1 PRO 4 HD3 -0.40 0.11 -0.06 -0.04 3.65 3.25