============================================================================= 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 21.515 34.679 34.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n86I1 GLY 1 HA2 0.06 -0.11 0.23 -0.51 4.01 3.68 1n86I1 GLY 1 HA3 0.01 -0.02 0.14 -0.51 4.01 3.63 1n86I1 HIS 2 H -0.02 0.08 0.12 -0.55 8.41 8.05 1n86I1 HIS 2 HA 0.00 0.25 0.92 -0.75 4.63 5.05 1n86I1 HIS 2 HB2 0.00 -0.06 0.06 -0.04 3.26 3.22 1n86I1 HIS 2 HB3 0.00 0.04 -0.04 -0.04 3.20 3.16 1n86I1 HIS 2 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 1n86I1 HIS 2 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1n86I1 ARG 3 H 0.10 0.19 0.01 -0.55 8.46 8.20 1n86I1 ARG 3 HA -0.08 0.17 0.73 -0.75 4.34 4.40 1n86I1 ARG 3 HB2 0.01 -0.00 0.16 -0.04 1.90 2.02 1n86I1 ARG 3 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.78 1n86I1 ARG 3 HG2 -0.01 -0.05 -0.55 -0.04 1.67 1.03 1n86I1 ARG 3 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.51 1n86I1 ARG 3 HD2 -0.04 -0.07 0.00 -0.04 3.22 3.07 1n86I1 ARG 3 HD3 -0.09 0.41 0.06 -0.04 3.22 3.56 1n86I1 PRO 4 HA 0.06 0.13 0.33 -0.51 4.44 4.45 1n86I1 PRO 4 HB2 0.05 0.04 0.06 -0.04 2.28 2.39 1n86I1 PRO 4 HB3 0.12 0.02 0.03 -0.04 2.02 2.15 1n86I1 PRO 4 HG2 0.01 0.04 0.04 -0.04 2.03 2.09 1n86I1 PRO 4 HG3 0.07 0.05 0.02 -0.04 2.03 2.12 1n86I1 PRO 4 HD2 -0.09 0.18 0.07 -0.04 3.68 3.79 1n86I1 PRO 4 HD3 0.13 0.08 -0.11 -0.04 3.65 3.71