============================================================================= 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 3 1.000 17.931 44.550 4.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nf3C1 ARG 1 HA 0.01 -0.13 0.21 -0.75 4.34 3.68 3nf3C1 ARG 1 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.80 3nf3C1 ARG 1 HB3 0.00 0.15 -0.07 -0.04 1.80 1.85 3nf3C1 ARG 1 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 3nf3C1 ARG 1 HG3 0.00 -0.05 0.02 -0.04 1.67 1.61 3nf3C1 ARG 1 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.24 3nf3C1 ARG 1 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3nf3C1 ARG 2 H 0.02 0.05 0.10 -0.55 8.46 8.08 3nf3C1 ARG 2 HA 0.06 0.07 0.59 -0.75 4.34 4.30 3nf3C1 ARG 2 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 3nf3C1 ARG 2 HB3 0.06 -0.06 0.10 -0.04 1.80 1.86 3nf3C1 ARG 2 HG2 0.03 0.00 0.03 -0.04 1.67 1.70 3nf3C1 ARG 2 HG3 0.02 -0.01 0.06 -0.04 1.67 1.69 3nf3C1 ARG 2 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 3nf3C1 ARG 2 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 3nf3C1 PHE 3 H 0.20 0.08 0.10 -0.55 8.34 8.17 3nf3C1 PHE 3 HA 0.00 0.11 0.16 -0.75 4.62 4.14 3nf3C1 PHE 3 HB2 0.00 0.01 0.12 -0.04 3.15 3.24 3nf3C1 PHE 3 HB3 0.00 -0.02 0.13 -0.04 3.06 3.13 3nf3C1 PHE 3 HD2 0.00 0.01 0.04 -0.04 7.28 7.28 3nf3C1 PHE 3 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 3nf3C1 PHE 3 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.27 3nf3C1 ALA 5 HA -0.07 -0.03 0.31 -0.75 4.34 3.79 3nf3C1 ALA 5 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 3nf3C1 MET 6 H -0.26 0.66 0.50 -0.55 8.47 8.82 3nf3C1 MET 6 HA -0.09 0.08 0.74 -0.75 4.52 4.49 3nf3C1 MET 6 HB2 -0.46 0.07 0.12 -0.04 2.15 1.84 3nf3C1 MET 6 HB3 -0.10 -0.10 0.15 -0.04 2.03 1.94 3nf3C1 MET 6 HG2 -0.06 0.09 -0.17 -0.04 2.63 2.45 3nf3C1 MET 6 HG3 0.07 -0.10 -0.01 -0.04 2.56 2.48 3nf3C1 MET 6 HE3 -0.02 -0.00 -0.28 -0.04 2.10 1.75 3nf3C1 LEU 7 H -0.19 0.06 -0.21 -0.55 8.37 7.48 3nf3C1 LEU 7 HA -0.11 0.09 0.72 -0.75 4.35 4.30 3nf3C1 LEU 7 HB2 -0.22 -0.08 -0.05 -0.04 1.64 1.25 3nf3C1 LEU 7 HB3 -0.10 0.15 0.01 -0.04 1.64 1.65 3nf3C1 LEU 7 HG -0.10 -0.01 -0.03 -0.04 1.64 1.47 3nf3C1 LEU 7 HD13 -0.42 0.03 -0.30 -0.04 0.93 0.20 3nf3C1 LEU 7 HD23 -0.08 -0.03 -0.03 -0.04 0.89 0.70