============================================================================= 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 85.112 31.633 74.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rf1J1 GLY 1 HA2 0.08 -0.08 0.16 -0.51 4.01 3.67 1rf1J1 GLY 1 HA3 0.06 -0.02 0.17 -0.51 4.01 3.71 1rf1J1 HIS 2 H 0.36 0.04 0.09 -0.55 8.41 8.36 1rf1J1 HIS 2 HA 0.00 0.22 0.81 -0.75 4.63 4.91 1rf1J1 HIS 2 HB2 0.00 -0.02 0.06 -0.04 3.26 3.26 1rf1J1 HIS 2 HB3 0.00 0.00 -0.00 -0.04 3.20 3.16 1rf1J1 HIS 2 HD2 0.00 0.03 -0.20 -0.04 6.97 6.75 1rf1J1 HIS 2 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1rf1J1 ARG 3 H 0.02 0.19 0.06 -0.55 8.46 8.18 1rf1J1 ARG 3 HA -0.19 0.21 0.88 -0.75 4.34 4.49 1rf1J1 ARG 3 HB2 -0.02 -0.01 0.17 -0.04 1.90 2.00 1rf1J1 ARG 3 HB3 -0.05 -0.01 0.04 -0.04 1.80 1.74 1rf1J1 ARG 3 HG2 -0.03 0.03 -0.30 -0.04 1.67 1.33 1rf1J1 ARG 3 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1rf1J1 ARG 3 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1rf1J1 ARG 3 HD3 -0.08 0.13 0.01 -0.04 3.22 3.23 1rf1J1 PRO 4 HA 0.04 0.12 0.32 -0.51 4.44 4.42 1rf1J1 PRO 4 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1rf1J1 PRO 4 HB3 0.06 0.02 0.02 -0.04 2.02 2.07 1rf1J1 PRO 4 HG2 -0.07 0.03 0.04 -0.04 2.03 1.98 1rf1J1 PRO 4 HG3 -0.09 0.04 0.03 -0.04 2.03 1.96 1rf1J1 PRO 4 HD2 -0.24 0.14 0.13 -0.04 3.68 3.68 1rf1J1 PRO 4 HD3 -0.72 0.12 -0.10 -0.04 3.65 2.91