============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 1 0.840 9.889 -7.657 0.134 -99.200 -91.000 PHE 4 1.000 -0.165 -1.063 5.559 -99.200 -91.000 PHE 7 1.000 -1.717 1.596 6.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy8A2 TYR 1 HA -0.05 -0.05 0.13 -0.75 4.56 3.84 1xy8A2 TYR 1 HB3 -0.07 -0.15 0.07 -0.04 2.98 2.78 1xy8A2 TYR 1 HD2 -0.04 -0.00 -0.01 -0.04 7.15 7.06 1xy8A2 TYR 1 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.79 1xy8A2 TYR 1 HB2 -0.07 0.02 -0.16 -0.04 3.06 2.82 1xy8A2 CYS 2 H 0.04 0.03 0.05 -0.55 8.50 8.08 1xy8A2 CYS 2 HA -0.06 0.03 0.56 -0.75 4.58 4.37 1xy8A2 CYS 2 HB3 -0.29 0.02 0.05 -0.04 2.97 2.71 1xy8A2 CYS 2 HB2 -0.14 0.02 0.18 -0.04 2.97 2.98 1xy8A2 LYS 3 H -0.25 0.00 0.03 -0.55 8.42 7.64 1xy8A2 LYS 3 HA -0.22 -0.08 0.35 -0.75 4.32 3.61 1xy8A2 LYS 3 HB3 -0.04 0.04 -0.04 -0.04 1.79 1.70 1xy8A2 LYS 3 HG3 -0.01 0.06 -0.13 -0.04 1.46 1.34 1xy8A2 LYS 3 HD3 -0.05 -0.03 -0.08 -0.04 1.68 1.48 1xy8A2 LYS 3 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1xy8A2 LYS 3 HB2 -0.02 0.25 -0.55 -0.04 1.87 1.50 1xy8A2 LYS 3 HG2 -0.09 -0.08 -0.06 -0.04 1.46 1.19 1xy8A2 LYS 3 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 1xy8A2 LYS 3 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.87 1xy8A2 PHE 4 H -0.31 0.06 0.03 -0.55 8.34 7.57 1xy8A2 PHE 4 HA -0.22 0.01 0.22 -0.75 4.62 3.88 1xy8A2 PHE 4 HB3 -0.70 0.32 0.12 -0.04 3.06 2.76 1xy8A2 PHE 4 HD2 -0.52 -0.03 -0.13 -0.04 7.28 6.56 1xy8A2 PHE 4 HE2 0.01 0.06 -0.01 -0.04 7.38 7.41 1xy8A2 PHE 4 HZ 0.14 -0.00 -0.01 -0.04 7.32 7.41 1xy8A2 PHE 4 HB2 -0.52 -0.06 0.21 -0.04 3.15 2.74 1xy8A2 GLU 5 H 0.06 0.25 0.00 -0.55 8.60 8.36 1xy8A2 GLU 5 HA 0.03 0.07 0.11 -0.75 4.29 3.75 1xy8A2 GLU 5 HB2 0.09 -0.00 -0.72 -0.04 2.09 1.41 1xy8A2 GLU 5 HB3 0.07 -0.13 0.27 -0.04 1.99 2.16 1xy8A2 GLU 5 HG2 0.03 -0.06 0.09 -0.04 2.34 2.36 1xy8A2 GLU 5 HG3 0.04 0.25 0.19 -0.04 2.34 2.77 1xy8A2 THR 8 H 0.08 0.06 0.07 -0.55 8.28 7.93 1xy8A2 THR 8 HA 0.11 -0.04 0.19 -0.75 4.39 3.89 1xy8A2 THR 8 HB 0.10 -0.02 -0.02 -0.04 4.32 4.33 1xy8A2 THR 8 HG23 0.05 0.00 0.05 -0.04 1.22 1.29 1xy8A2 PHE 9 H 0.20 0.13 -0.02 -0.55 8.34 8.10 1xy8A2 PHE 9 HA 0.24 0.10 0.46 -0.75 4.62 4.65 1xy8A2 PHE 9 HB3 -0.14 0.04 0.08 -0.04 3.06 3.00 1xy8A2 PHE 9 HD2 -0.62 0.11 -0.14 -0.04 7.28 6.59 1xy8A2 PHE 9 HE2 -0.58 0.01 0.02 -0.04 7.38 6.79 1xy8A2 PHE 9 HZ -0.34 -0.01 0.02 -0.04 7.32 6.94 1xy8A2 PHE 9 HB2 -0.15 -0.03 -0.14 -0.04 3.15 2.79 1xy8A2 SER 11 H 0.06 0.23 0.01 -0.55 8.46 8.21 1xy8A2 SER 11 HA -0.12 0.09 -0.11 -0.75 4.49 3.59 1xy8A2 SER 11 HB3 0.11 0.14 0.25 -0.04 3.93 4.40 1xy8A2 SER 11 HB2 -0.59 -0.13 -0.40 -0.04 3.95 2.78 1xy8A2 CYS 12 H -0.08 0.01 0.02 -0.55 8.50 7.91 1xy8A2 CYS 12 HA -0.01 0.13 0.19 -0.75 4.58 4.13 1xy8A2 CYS 12 HB3 -0.03 0.23 0.06 -0.04 2.97 3.19 1xy8A2 CYS 12 HB2 -0.02 0.02 0.04 -0.04 2.97 2.96