============================================================================= 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 ============================================================================= 1fg6A1 THR 301 HA 0.00 -0.03 0.19 -0.75 4.39 3.80 1fg6A1 THR 301 HB 0.00 -0.00 -0.05 -0.04 4.32 4.23 1fg6A1 THR 301 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1fg6A1 ILE 302 H 0.00 0.20 0.02 -0.55 8.25 7.92 1fg6A1 ILE 302 HA 0.00 0.23 0.66 -0.75 4.18 4.31 1fg6A1 ILE 302 HB 0.00 0.00 0.08 -0.04 1.89 1.94 1fg6A1 ILE 302 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.35 1fg6A1 ILE 302 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.13 1fg6A1 ILE 302 HG23 0.00 0.01 0.02 -0.04 0.93 0.91 1fg6A1 ILE 302 HD13 0.00 0.05 -0.29 -0.04 0.88 0.60 1fg6A1 GLN 305 HA 0.00 -0.08 0.29 -0.75 4.36 3.82 1fg6A1 GLN 305 HB2 0.00 0.00 -0.02 -0.04 2.15 2.09 1fg6A1 GLN 305 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 1fg6A1 GLN 305 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 1fg6A1 GLN 305 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1fg6A1 GLN 305 HE21 0.00 -0.07 -0.10 -0.04 6.97 6.76 1fg6A1 GLN 305 HE22 0.00 0.10 -0.06 -0.04 7.69 7.69 1fg6A1 ARG 306 H 0.00 0.18 0.02 -0.55 8.46 8.11 1fg6A1 ARG 306 HA 0.00 0.27 0.73 -0.75 4.34 4.58 1fg6A1 ARG 306 HB2 0.00 -0.02 0.06 -0.04 1.90 1.91 1fg6A1 ARG 306 HB3 0.00 -0.01 0.07 -0.04 1.80 1.82 1fg6A1 ARG 306 HG2 0.00 0.07 -0.05 -0.04 1.67 1.65 1fg6A1 ARG 306 HG3 0.00 0.03 -0.28 -0.04 1.67 1.38 1fg6A1 ARG 306 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1fg6A1 ARG 306 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15