============================================================================= 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 21.138 63.169 79.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwuO1 GLY 1 HA2 0.06 -0.10 0.20 -0.51 4.01 3.66 1lwuO1 GLY 1 HA3 -0.00 -0.01 0.15 -0.51 4.01 3.64 1lwuO1 HIS 2 H 0.07 0.03 0.07 -0.55 8.41 8.04 1lwuO1 HIS 2 HA 0.00 0.24 0.89 -0.75 4.63 5.01 1lwuO1 HIS 2 HB2 0.00 -0.04 0.16 -0.04 3.26 3.34 1lwuO1 HIS 2 HB3 0.00 0.00 0.02 -0.04 3.20 3.18 1lwuO1 HIS 2 HD2 0.00 0.14 -0.29 -0.04 6.97 6.78 1lwuO1 HIS 2 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.64 1lwuO1 ARG 3 H 0.14 0.22 0.16 -0.55 8.46 8.42 1lwuO1 ARG 3 HA -0.15 0.23 0.90 -0.75 4.34 4.57 1lwuO1 ARG 3 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 1lwuO1 ARG 3 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.73 1lwuO1 ARG 3 HG2 -0.02 -0.00 -0.44 -0.04 1.67 1.17 1lwuO1 ARG 3 HG3 -0.01 -0.02 -0.08 -0.04 1.67 1.53 1lwuO1 ARG 3 HD2 -0.04 -0.06 -0.00 -0.04 3.22 3.08 1lwuO1 ARG 3 HD3 -0.08 0.19 0.02 -0.04 3.22 3.30 1lwuO1 PRO 4 HA 0.09 0.12 0.31 -0.51 4.44 4.45 1lwuO1 PRO 4 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 1lwuO1 PRO 4 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1lwuO1 PRO 4 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1lwuO1 PRO 4 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1lwuO1 PRO 4 HD2 -0.06 0.12 0.19 -0.04 3.68 3.88 1lwuO1 PRO 4 HD3 -0.12 0.14 0.09 -0.04 3.65 3.72