============================================================================= 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 99.098 9.248 150.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rf1I1 GLY 1 HA2 -0.01 -0.04 0.18 -0.51 4.01 3.63 1rf1I1 GLY 1 HA3 0.02 -0.06 0.13 -0.51 4.01 3.59 1rf1I1 HIS 2 H -0.06 0.16 0.10 -0.55 8.41 8.06 1rf1I1 HIS 2 HA 0.00 0.12 0.75 -0.75 4.63 4.74 1rf1I1 HIS 2 HB2 0.00 -0.02 -0.00 -0.04 3.26 3.20 1rf1I1 HIS 2 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 1rf1I1 HIS 2 HD2 0.00 0.01 0.05 -0.04 6.97 6.98 1rf1I1 HIS 2 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.62 1rf1I1 ARG 3 H 0.08 0.16 0.10 -0.55 8.46 8.25 1rf1I1 ARG 3 HA -0.06 0.21 0.89 -0.75 4.34 4.62 1rf1I1 ARG 3 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.87 1rf1I1 ARG 3 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 1rf1I1 ARG 3 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1rf1I1 ARG 3 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 1rf1I1 ARG 3 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.09 1rf1I1 ARG 3 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1rf1I1 PRO 4 HA 0.10 0.09 0.19 -0.51 4.44 4.31 1rf1I1 PRO 4 HB2 0.05 0.02 0.05 -0.04 2.28 2.37 1rf1I1 PRO 4 HB3 0.13 0.03 0.03 -0.04 2.02 2.17 1rf1I1 PRO 4 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 1rf1I1 PRO 4 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1rf1I1 PRO 4 HD2 -0.04 0.13 0.19 -0.04 3.68 3.92 1rf1I1 PRO 4 HD3 -0.01 0.17 0.00 -0.04 3.65 3.77