============================================================================= 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 ============================================================================= 1ff0A1 THR 301 HA 0.00 -0.02 0.16 -0.75 4.39 3.77 1ff0A1 THR 301 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1ff0A1 THR 301 HG23 0.00 -0.00 0.03 -0.04 1.22 1.20 1ff0A1 ILE 302 H 0.00 0.26 0.02 -0.55 8.25 7.98 1ff0A1 ILE 302 HA 0.00 0.20 0.67 -0.75 4.18 4.29 1ff0A1 ILE 302 HB 0.00 0.00 0.10 -0.04 1.89 1.95 1ff0A1 ILE 302 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 1ff0A1 ILE 302 HG13 0.00 -0.02 -0.02 -0.04 1.21 1.13 1ff0A1 ILE 302 HG23 0.00 0.00 0.03 -0.04 0.93 0.93 1ff0A1 ILE 302 HD13 0.00 0.04 -0.16 -0.04 0.88 0.71 1ff0A1 GLN 305 HA 0.00 -0.11 0.28 -0.75 4.36 3.78 1ff0A1 GLN 305 HB2 0.00 0.01 -0.02 -0.04 2.15 2.09 1ff0A1 GLN 305 HB3 0.00 0.01 0.03 -0.04 2.02 2.01 1ff0A1 GLN 305 HG2 0.00 -0.11 0.01 -0.04 2.40 2.26 1ff0A1 GLN 305 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1ff0A1 GLN 305 HE21 0.00 0.10 -0.09 -0.04 6.97 6.94 1ff0A1 GLN 305 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.56 1ff0A1 ARG 306 H 0.00 0.05 0.02 -0.55 8.46 7.98 1ff0A1 ARG 306 HA 0.00 0.26 0.73 -0.75 4.34 4.58 1ff0A1 ARG 306 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1ff0A1 ARG 306 HB3 0.00 0.00 0.06 -0.04 1.80 1.82 1ff0A1 ARG 306 HG2 0.00 0.13 -0.25 -0.04 1.67 1.51 1ff0A1 ARG 306 HG3 0.00 -0.02 -0.21 -0.04 1.67 1.39 1ff0A1 ARG 306 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1ff0A1 ARG 306 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13