============================================================================= 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 -18.142 -16.974 210.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwuM1 GLY 1 HA2 0.05 -0.14 0.23 -0.51 4.01 3.65 1lwuM1 GLY 1 HA3 -0.04 -0.02 0.17 -0.51 4.01 3.61 1lwuM1 HIS 2 H 0.29 0.00 0.07 -0.55 8.41 8.22 1lwuM1 HIS 2 HA 0.00 0.06 0.36 -0.75 4.63 4.30 1lwuM1 HIS 2 HB2 0.00 -0.03 0.21 -0.04 3.26 3.40 1lwuM1 HIS 2 HB3 0.00 -0.02 0.13 -0.04 3.20 3.27 1lwuM1 HIS 2 HD2 0.00 0.19 -0.11 -0.04 6.97 7.01 1lwuM1 HIS 2 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1lwuM1 ARG 3 H 0.11 0.13 0.18 -0.55 8.46 8.34 1lwuM1 ARG 3 HA -0.08 0.25 0.83 -0.75 4.34 4.58 1lwuM1 ARG 3 HB2 0.02 -0.05 0.04 -0.04 1.90 1.87 1lwuM1 ARG 3 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 1lwuM1 ARG 3 HG2 -0.01 0.05 -0.22 -0.04 1.67 1.45 1lwuM1 ARG 3 HG3 -0.01 -0.05 -0.02 -0.04 1.67 1.56 1lwuM1 ARG 3 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.10 1lwuM1 ARG 3 HD3 -0.05 -0.01 0.13 -0.04 3.22 3.26 1lwuM1 PRO 4 HA 0.04 0.10 0.21 -0.51 4.44 4.29 1lwuM1 PRO 4 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1lwuM1 PRO 4 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1lwuM1 PRO 4 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1lwuM1 PRO 4 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 1lwuM1 PRO 4 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 1lwuM1 PRO 4 HD3 -0.04 0.17 0.18 -0.04 3.65 3.92