============================================================================= 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 44.280 7.990 73.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rf1G1 GLY 1 HA2 0.06 -0.05 0.19 -0.51 4.01 3.69 1rf1G1 GLY 1 HA3 0.12 -0.08 0.21 -0.51 4.01 3.74 1rf1G1 HIS 2 H 0.21 0.18 0.15 -0.55 8.41 8.40 1rf1G1 HIS 2 HA 0.00 0.16 0.84 -0.75 4.63 4.87 1rf1G1 HIS 2 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 1rf1G1 HIS 2 HB3 0.00 0.00 -0.07 -0.04 3.20 3.09 1rf1G1 HIS 2 HD2 0.00 -0.03 -0.14 -0.04 6.97 6.76 1rf1G1 HIS 2 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1rf1G1 ARG 3 H 0.00 0.14 0.03 -0.55 8.46 8.08 1rf1G1 ARG 3 HA -0.19 0.23 0.93 -0.75 4.34 4.56 1rf1G1 ARG 3 HB2 -0.04 -0.04 0.03 -0.04 1.90 1.82 1rf1G1 ARG 3 HB3 -0.03 -0.01 0.21 -0.04 1.80 1.93 1rf1G1 ARG 3 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.56 1rf1G1 ARG 3 HG3 -0.07 0.06 0.03 -0.04 1.67 1.64 1rf1G1 ARG 3 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1rf1G1 ARG 3 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.08 1rf1G1 PRO 4 HA 0.04 0.10 0.23 -0.51 4.44 4.30 1rf1G1 PRO 4 HB2 0.04 0.03 0.05 -0.04 2.28 2.35 1rf1G1 PRO 4 HB3 0.16 0.01 0.01 -0.04 2.02 2.16 1rf1G1 PRO 4 HG2 -0.07 0.03 0.02 -0.04 2.03 1.97 1rf1G1 PRO 4 HG3 -0.07 0.04 0.02 -0.04 2.03 1.98 1rf1G1 PRO 4 HD2 -0.32 0.16 0.17 -0.04 3.68 3.65 1rf1G1 PRO 4 HD3 -0.99 0.13 -0.22 -0.04 3.65 2.53