============================================================================= 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. PHE 1 1.000 28.181 43.568 24.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b7xC1 PHE 301 HA 0.00 -0.02 0.22 -0.75 4.62 4.06 1b7xC1 PHE 301 HB2 0.00 -0.04 0.04 -0.04 3.15 3.12 1b7xC1 PHE 301 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 1b7xC1 PHE 301 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.20 1b7xC1 PHE 301 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.30 1b7xC1 PHE 301 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1b7xC1 PRO 302 HA -0.35 -0.02 0.46 -0.51 4.44 4.02 1b7xC1 PRO 302 HB2 -0.17 0.03 -0.01 -0.04 2.28 2.09 1b7xC1 PRO 302 HB3 -0.27 -0.02 0.08 -0.04 2.02 1.77 1b7xC1 PRO 302 HG2 -0.21 0.03 0.07 -0.04 2.03 1.88 1b7xC1 PRO 302 HG3 -0.60 0.01 0.06 -0.04 2.03 1.46 1b7xC1 PRO 302 HD2 -0.12 0.12 0.16 -0.04 3.68 3.80 1b7xC1 PRO 302 HD3 -0.35 0.07 0.16 -0.04 3.65 3.50 1b7xC1 ARG 303 H -0.10 0.07 0.09 -0.55 8.46 7.97 1b7xC1 ARG 303 HA -0.04 0.26 0.65 -0.75 4.34 4.46 1b7xC1 ARG 303 HB2 -0.03 -0.04 0.09 -0.04 1.90 1.89 1b7xC1 ARG 303 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 1b7xC1 ARG 303 HG2 -0.01 0.15 -0.21 -0.04 1.67 1.55 1b7xC1 ARG 303 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 1b7xC1 ARG 303 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1b7xC1 ARG 303 HD3 0.00 -0.05 0.00 -0.04 3.22 3.13