============================================================================= 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 ============================================================================= 1nrrP1 PRO 302 HA 0.00 -0.10 0.21 -0.51 4.44 4.04 1nrrP1 PRO 302 HB2 0.00 -0.02 -0.13 -0.04 2.28 2.09 1nrrP1 PRO 302 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 1nrrP1 PRO 302 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 1nrrP1 PRO 302 HG3 0.00 -0.00 0.02 -0.04 2.03 2.01 1nrrP1 PRO 302 HD2 0.00 0.00 0.05 -0.04 3.68 3.70 1nrrP1 PRO 302 HD3 0.00 -0.00 0.03 -0.04 3.65 3.64 1nrrP1 ARG 303 H 0.00 0.10 0.00 -0.55 8.46 8.01 1nrrP1 ARG 303 HA 0.00 0.30 0.72 -0.75 4.34 4.60 1nrrP1 ARG 303 HB2 0.00 -0.01 0.07 -0.04 1.90 1.92 1nrrP1 ARG 303 HB3 0.00 0.03 0.06 -0.04 1.80 1.84 1nrrP1 ARG 303 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 1nrrP1 ARG 303 HG3 0.00 -0.03 -0.25 -0.04 1.67 1.35 1nrrP1 ARG 303 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1nrrP1 ARG 303 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18