============================================================================= 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 -35.501 -7.845 -18.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m1jI1 GLY 1 HA2 0.10 -0.08 0.16 -0.51 4.01 3.68 1m1jI1 GLY 1 HA3 0.03 -0.01 0.17 -0.51 4.01 3.69 1m1jI1 HIS 2 H 0.26 0.07 0.11 -0.55 8.41 8.31 1m1jI1 HIS 2 HA 0.00 0.20 0.82 -0.75 4.63 4.89 1m1jI1 HIS 2 HB2 0.00 -0.02 -0.00 -0.04 3.26 3.20 1m1jI1 HIS 2 HB3 0.00 0.00 -0.01 -0.04 3.20 3.15 1m1jI1 HIS 2 HD2 0.00 -0.03 -0.28 -0.04 6.97 6.62 1m1jI1 HIS 2 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 1m1jI1 ARG 3 H 0.03 0.18 0.06 -0.55 8.46 8.18 1m1jI1 ARG 3 HA -0.18 0.21 0.88 -0.75 4.34 4.49 1m1jI1 ARG 3 HB2 -0.02 -0.04 0.18 -0.04 1.90 1.98 1m1jI1 ARG 3 HB3 -0.04 0.05 0.05 -0.04 1.80 1.82 1m1jI1 ARG 3 HG2 -0.04 -0.01 -0.21 -0.04 1.67 1.37 1m1jI1 ARG 3 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.55 1m1jI1 ARG 3 HD2 -0.06 -0.02 -0.00 -0.04 3.22 3.09 1m1jI1 ARG 3 HD3 -0.12 0.21 -0.07 -0.04 3.22 3.20 1m1jI1 PRO 4 HA 0.16 0.07 0.13 -0.51 4.44 4.29 1m1jI1 PRO 4 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 1m1jI1 PRO 4 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 1m1jI1 PRO 4 HG2 -0.06 0.04 0.03 -0.04 2.03 2.01 1m1jI1 PRO 4 HG3 0.08 0.02 -0.02 -0.04 2.03 2.07 1m1jI1 PRO 4 HD2 -0.14 0.10 0.11 -0.04 3.68 3.71 1m1jI1 PRO 4 HD3 -0.55 0.39 -0.01 -0.04 3.65 3.44