============================================================================= 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 3 0.900 18.825 45.660 102.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h0gD1 ARG 2 HA 0.01 -0.02 0.20 -0.75 4.34 3.78 1h0gD1 ARG 2 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1h0gD1 ARG 2 HB3 0.01 -0.01 -0.07 -0.04 1.80 1.68 1h0gD1 ARG 2 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 1h0gD1 ARG 2 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 1h0gD1 ARG 2 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1h0gD1 ARG 2 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1h0gD1 PRO 3 HA 0.01 0.13 0.45 -0.51 4.44 4.52 1h0gD1 PRO 3 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1h0gD1 PRO 3 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 1h0gD1 PRO 3 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1h0gD1 PRO 3 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1h0gD1 PRO 3 HD2 0.01 0.06 0.12 -0.04 3.68 3.82 1h0gD1 PRO 3 HD3 0.02 0.15 0.13 -0.04 3.65 3.91 1h0gD1 HIS 5 HA 0.00 -0.03 0.02 -0.75 4.63 3.86 1h0gD1 HIS 5 HB2 0.00 -0.01 0.02 -0.04 3.26 3.23 1h0gD1 HIS 5 HB3 0.00 0.02 0.01 -0.04 3.20 3.19 1h0gD1 HIS 5 HD2 0.00 0.01 0.00 -0.04 6.97 6.93 1h0gD1 HIS 5 HE1 0.00 -0.01 0.00 -0.04 7.75 7.69