============================================================================= 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 6 1.000 34.778 43.617 32.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fknD1 GLU 1 HA 0.01 -0.07 0.20 -0.75 4.29 3.67 1fknD1 GLU 1 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1fknD1 GLU 1 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.88 1fknD1 GLU 1 HG2 0.01 0.09 -0.13 -0.04 2.34 2.27 1fknD1 GLU 1 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1fknD1 VAL 2 H 0.01 0.18 0.14 -0.55 8.24 8.01 1fknD1 VAL 2 HA 0.01 0.23 0.96 -0.75 4.13 4.57 1fknD1 VAL 2 HB 0.01 -0.05 -0.00 -0.04 2.12 2.04 1fknD1 VAL 2 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1fknD1 VAL 2 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1fknD1 ASN 3 H 0.01 0.20 0.04 -0.55 8.53 8.23 1fknD1 ASN 3 HA 0.02 0.20 0.50 -0.75 4.76 4.74 1fknD1 ASN 3 HB2 0.03 -0.01 -0.03 -0.04 2.88 2.83 1fknD1 ASN 3 HB3 0.05 0.02 0.04 -0.04 2.79 2.86 1fknD1 ASN 3 HD21 0.02 0.00 -0.18 -0.04 7.03 6.83 1fknD1 ASN 3 HD22 0.02 -0.02 -0.35 -0.04 7.74 7.35 1fknD1 ALA 6 HA 0.04 -0.08 0.26 -0.75 4.34 3.81 1fknD1 ALA 6 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1fknD1 GLU 7 H 0.05 0.03 0.10 -0.55 8.60 8.24 1fknD1 GLU 7 HA 0.06 -0.02 0.34 -0.75 4.29 3.91 1fknD1 GLU 7 HB2 0.03 0.36 0.32 -0.04 2.09 2.76 1fknD1 GLU 7 HB3 0.04 -0.03 0.25 -0.04 1.99 2.21 1fknD1 GLU 7 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.28 1fknD1 GLU 7 HG3 0.02 0.03 -0.15 -0.04 2.34 2.20 1fknD1 PHE 8 H 0.12 0.09 0.01 -0.55 8.34 8.01 1fknD1 PHE 8 HA 0.00 0.09 0.18 -0.75 4.62 4.14 1fknD1 PHE 8 HB2 0.00 0.36 -0.17 -0.04 3.15 3.30 1fknD1 PHE 8 HB3 0.00 0.00 -0.18 -0.04 3.06 2.84 1fknD1 PHE 8 HD2 0.00 0.01 0.01 -0.04 7.28 7.26 1fknD1 PHE 8 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 1fknD1 PHE 8 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26