============================================================================= 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 17.241 -19.729 -12.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dujP1 LEU 1 HA -0.00 -0.06 0.22 -0.75 4.35 3.75 2dujP1 LEU 1 HB2 0.01 -0.02 0.05 -0.04 1.64 1.65 2dujP1 LEU 1 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 2dujP1 LEU 1 HG 0.04 0.00 -0.02 -0.04 1.64 1.62 2dujP1 LEU 1 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2dujP1 LEU 1 HD23 0.06 0.01 -0.30 -0.04 0.89 0.61 2dujP1 LEU 2 H -0.06 0.19 0.13 -0.55 8.37 8.08 2dujP1 LEU 2 HA 0.00 0.13 0.65 -0.75 4.35 4.38 2dujP1 LEU 2 HB2 -0.12 0.01 0.05 -0.04 1.64 1.54 2dujP1 LEU 2 HB3 -0.06 -0.13 0.09 -0.04 1.64 1.50 2dujP1 LEU 2 HG -0.03 0.14 -0.41 -0.04 1.64 1.31 2dujP1 LEU 2 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 2dujP1 LEU 2 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2dujP1 PHE 3 H 0.07 0.14 -0.24 -0.55 8.34 7.75 2dujP1 PHE 3 HA 0.00 0.01 0.33 -0.75 4.62 4.21 2dujP1 PHE 3 HB2 0.00 0.05 0.01 -0.04 3.15 3.17 2dujP1 PHE 3 HB3 0.00 0.00 0.18 -0.04 3.06 3.21 2dujP1 PHE 3 HD2 0.00 -0.01 0.07 -0.04 7.28 7.29 2dujP1 PHE 3 HE2 0.00 -0.02 0.03 -0.04 7.38 7.35 2dujP1 PHE 3 HZ 0.00 -0.02 0.02 -0.04 7.32 7.29 2dujP1 ASN 4 H 0.09 0.16 0.14 -0.55 8.53 8.37 2dujP1 ASN 4 HA 0.05 0.12 0.36 -0.75 4.76 4.54 2dujP1 ASN 4 HB2 0.03 0.10 -0.14 -0.04 2.88 2.82 2dujP1 ASN 4 HB3 0.01 0.02 0.16 -0.04 2.79 2.94 2dujP1 ASN 4 HD21 -0.12 0.11 -0.07 -0.04 7.03 6.90 2dujP1 ASN 4 HD22 -0.06 0.02 0.01 -0.04 7.74 7.68 2dujP1 ASP 5 H 0.02 0.11 0.08 -0.55 8.40 8.06 2dujP1 ASP 5 HA 0.02 0.14 0.22 -0.75 4.63 4.25 2dujP1 ASP 5 HB2 0.01 0.05 0.07 -0.04 2.71 2.79 2dujP1 ASP 5 HB3 0.01 0.06 0.07 -0.04 2.70 2.80