============================================================================= 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 85.039 31.661 73.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oyhJ1 GLY 1 HA2 0.09 -0.08 0.16 -0.51 4.01 3.67 2oyhJ1 GLY 1 HA3 0.07 -0.02 0.18 -0.51 4.01 3.72 2oyhJ1 HIS 2 H 0.40 0.03 0.09 -0.55 8.41 8.39 2oyhJ1 HIS 2 HA 0.00 0.23 0.81 -0.75 4.63 4.91 2oyhJ1 HIS 2 HB2 0.00 -0.05 0.08 -0.04 3.26 3.25 2oyhJ1 HIS 2 HB3 0.00 0.01 0.01 -0.04 3.20 3.17 2oyhJ1 HIS 2 HD2 0.00 0.01 -0.14 -0.04 6.97 6.79 2oyhJ1 HIS 2 HE1 0.00 0.00 -0.01 -0.04 7.75 7.69 2oyhJ1 ARG 3 H 0.03 0.18 0.02 -0.55 8.46 8.13 2oyhJ1 ARG 3 HA -0.19 0.20 0.82 -0.75 4.34 4.41 2oyhJ1 ARG 3 HB2 -0.02 -0.01 0.17 -0.04 1.90 2.00 2oyhJ1 ARG 3 HB3 -0.04 -0.02 0.06 -0.04 1.80 1.76 2oyhJ1 ARG 3 HG2 -0.03 0.04 -0.42 -0.04 1.67 1.21 2oyhJ1 ARG 3 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 2oyhJ1 ARG 3 HD2 -0.05 -0.06 -0.00 -0.04 3.22 3.07 2oyhJ1 ARG 3 HD3 -0.09 0.14 0.06 -0.04 3.22 3.29 2oyhJ1 PRO 4 HA 0.05 0.10 0.26 -0.51 4.44 4.34 2oyhJ1 PRO 4 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 2oyhJ1 PRO 4 HB3 0.07 0.02 0.04 -0.04 2.02 2.11 2oyhJ1 PRO 4 HG2 -0.07 0.04 0.02 -0.04 2.03 1.97 2oyhJ1 PRO 4 HG3 -0.08 0.04 0.02 -0.04 2.03 1.97 2oyhJ1 PRO 4 HD2 -0.29 0.17 0.07 -0.04 3.68 3.60 2oyhJ1 PRO 4 HD3 -0.78 0.08 -0.09 -0.04 3.65 2.83