============================================================================= 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 43.292 2.545 184.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n86J1 GLY 1 HA2 0.13 -0.08 0.22 -0.51 4.01 3.76 1n86J1 GLY 1 HA3 0.05 -0.04 0.13 -0.51 4.01 3.64 1n86J1 HIS 2 H 0.25 0.17 0.11 -0.55 8.41 8.39 1n86J1 HIS 2 HA 0.00 0.18 0.92 -0.75 4.63 4.97 1n86J1 HIS 2 HB2 0.00 -0.00 -0.04 -0.04 3.26 3.18 1n86J1 HIS 2 HB3 0.00 0.06 -0.12 -0.04 3.20 3.10 1n86J1 HIS 2 HD2 0.00 -0.00 -0.12 -0.04 6.97 6.80 1n86J1 HIS 2 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1n86J1 ARG 3 H 0.03 0.22 0.11 -0.55 8.46 8.26 1n86J1 ARG 3 HA -0.12 0.22 0.90 -0.75 4.34 4.59 1n86J1 ARG 3 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.94 1n86J1 ARG 3 HB3 -0.03 0.02 0.02 -0.04 1.80 1.76 1n86J1 ARG 3 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.52 1n86J1 ARG 3 HG3 -0.02 0.01 -0.06 -0.04 1.67 1.56 1n86J1 ARG 3 HD2 -0.06 0.01 -0.11 -0.04 3.22 3.03 1n86J1 ARG 3 HD3 -0.09 0.11 -1.24 -0.04 3.22 1.97 1n86J1 PRO 4 HA 0.01 0.15 0.36 -0.51 4.44 4.45 1n86J1 PRO 4 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 1n86J1 PRO 4 HB3 -0.00 0.03 0.01 -0.04 2.02 2.02 1n86J1 PRO 4 HG2 -0.04 0.03 0.07 -0.04 2.03 2.04 1n86J1 PRO 4 HG3 -0.05 0.04 0.05 -0.04 2.03 2.03 1n86J1 PRO 4 HD2 -0.10 0.10 0.21 -0.04 3.68 3.86 1n86J1 PRO 4 HD3 -0.18 0.20 0.05 -0.04 3.65 3.67