============================================================================= 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 98.576 12.386 150.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oyhI1 GLY 1 HA2 0.03 -0.02 0.10 -0.51 4.01 3.61 2oyhI1 GLY 1 HA3 0.03 -0.04 0.18 -0.51 4.01 3.67 2oyhI1 HIS 2 H 0.11 0.19 0.09 -0.55 8.41 8.26 2oyhI1 HIS 2 HA 0.00 0.13 0.85 -0.75 4.63 4.86 2oyhI1 HIS 2 HB2 0.00 0.01 0.00 -0.04 3.26 3.23 2oyhI1 HIS 2 HB3 0.00 -0.01 0.10 -0.04 3.20 3.25 2oyhI1 HIS 2 HD2 0.00 -0.02 -0.09 -0.04 6.97 6.82 2oyhI1 HIS 2 HE1 0.00 0.01 -0.09 -0.04 7.75 7.63 2oyhI1 ARG 3 H -0.18 0.18 0.06 -0.55 8.46 7.97 2oyhI1 ARG 3 HA -0.17 0.18 0.83 -0.75 4.34 4.43 2oyhI1 ARG 3 HB2 -0.07 -0.02 0.06 -0.04 1.90 1.83 2oyhI1 ARG 3 HB3 -0.10 0.01 0.18 -0.04 1.80 1.85 2oyhI1 ARG 3 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.56 2oyhI1 ARG 3 HG3 -0.07 0.04 0.02 -0.04 1.67 1.62 2oyhI1 ARG 3 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 2oyhI1 ARG 3 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.09 2oyhI1 PRO 4 HA -0.26 0.09 0.19 -0.51 4.44 3.95 2oyhI1 PRO 4 HB2 -0.05 0.02 0.05 -0.04 2.28 2.27 2oyhI1 PRO 4 HB3 -0.06 0.02 0.02 -0.04 2.02 1.97 2oyhI1 PRO 4 HG2 -0.08 0.02 0.02 -0.04 2.03 1.95 2oyhI1 PRO 4 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 2oyhI1 PRO 4 HD2 -0.15 0.13 0.20 -0.04 3.68 3.83 2oyhI1 PRO 4 HD3 -0.25 0.17 -0.09 -0.04 3.65 3.45