============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrsR1 LEU 38 HA 0.00 -0.13 0.19 -0.75 4.35 3.65 1nrsR1 LEU 38 HB2 0.00 -0.01 0.03 -0.04 1.64 1.61 1nrsR1 LEU 38 HB3 0.00 0.00 -0.02 -0.04 1.64 1.59 1nrsR1 LEU 38 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1nrsR1 LEU 38 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1nrsR1 LEU 38 HD23 0.00 -0.01 -0.22 -0.04 0.89 0.62 1nrsR1 ASP 39 H 0.00 0.12 -0.05 -0.55 8.40 7.92 1nrsR1 ASP 39 HA 0.00 0.19 0.74 -0.75 4.63 4.80 1nrsR1 ASP 39 HB2 0.00 -0.07 0.06 -0.04 2.71 2.66 1nrsR1 ASP 39 HB3 0.00 0.02 -0.05 -0.04 2.70 2.63 1nrsR1 PRO 40 HA 0.00 -0.04 0.39 -0.51 4.44 4.28 1nrsR1 PRO 40 HB2 0.00 0.07 0.06 -0.04 2.28 2.38 1nrsR1 PRO 40 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1nrsR1 PRO 40 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1nrsR1 PRO 40 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 1nrsR1 PRO 40 HD2 0.00 0.13 0.14 -0.04 3.68 3.90 1nrsR1 PRO 40 HD3 0.00 0.20 -0.18 -0.04 3.65 3.62 1nrsR1 ARG 41 H 0.00 0.02 0.14 -0.55 8.46 8.07 1nrsR1 ARG 41 HA 0.00 0.24 0.60 -0.75 4.34 4.43 1nrsR1 ARG 41 HB2 0.00 -0.03 0.12 -0.04 1.90 1.94 1nrsR1 ARG 41 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 1nrsR1 ARG 41 HG2 0.00 0.02 -0.04 -0.04 1.67 1.61 1nrsR1 ARG 41 HG3 0.00 0.21 0.08 -0.04 1.67 1.91 1nrsR1 ARG 41 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1nrsR1 ARG 41 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17