============================================================================= 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 10.249 -7.181 -0.507 -99.200 -91.000 PHE 4 1.000 0.497 -0.253 6.193 -99.200 -91.000 PHE 7 1.000 -2.197 1.555 6.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy8A4 TYR 1 HA -0.04 -0.08 0.15 -0.75 4.56 3.84 1xy8A4 TYR 1 HB3 -0.06 -0.11 -0.02 -0.04 2.98 2.75 1xy8A4 TYR 1 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 1xy8A4 TYR 1 HE2 -0.02 0.00 -0.00 -0.04 6.85 6.79 1xy8A4 TYR 1 HB2 -0.05 0.04 -0.18 -0.04 3.06 2.83 1xy8A4 CYS 2 H 0.05 0.02 0.03 -0.55 8.50 8.06 1xy8A4 CYS 2 HA -0.01 0.10 0.61 -0.75 4.58 4.53 1xy8A4 CYS 2 HB3 -0.08 0.03 0.02 -0.04 2.97 2.90 1xy8A4 CYS 2 HB2 -0.07 -0.07 0.17 -0.04 2.97 2.96 1xy8A4 LYS 3 H -0.18 0.00 0.04 -0.55 8.42 7.73 1xy8A4 LYS 3 HA -0.30 -0.05 0.33 -0.75 4.32 3.55 1xy8A4 LYS 3 HB3 -0.04 0.07 -0.02 -0.04 1.79 1.74 1xy8A4 LYS 3 HG3 -0.13 -0.10 0.04 -0.04 1.46 1.24 1xy8A4 LYS 3 HD3 -0.10 -0.09 -0.14 -0.04 1.68 1.30 1xy8A4 LYS 3 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1xy8A4 LYS 3 HB2 -0.03 0.12 -0.66 -0.04 1.87 1.26 1xy8A4 LYS 3 HG2 -0.05 0.03 -0.06 -0.04 1.46 1.34 1xy8A4 LYS 3 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.47 1xy8A4 LYS 3 HE2 0.01 0.06 -0.14 -0.04 2.99 2.88 1xy8A4 PHE 4 H -0.28 0.07 0.05 -0.55 8.34 7.62 1xy8A4 PHE 4 HA -0.28 0.07 0.36 -0.75 4.62 4.02 1xy8A4 PHE 4 HB3 -0.65 0.28 0.11 -0.04 3.06 2.75 1xy8A4 PHE 4 HD2 -0.52 0.03 -0.04 -0.04 7.28 6.70 1xy8A4 PHE 4 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 1xy8A4 PHE 4 HZ 0.13 0.00 -0.01 -0.04 7.32 7.40 1xy8A4 PHE 4 HB2 -0.36 -0.06 0.22 -0.04 3.15 2.91 1xy8A4 GLU 5 H 0.08 0.24 0.04 -0.55 8.60 8.40 1xy8A4 GLU 5 HA 0.03 0.08 0.11 -0.75 4.29 3.76 1xy8A4 GLU 5 HB2 0.08 0.01 -0.78 -0.04 2.09 1.35 1xy8A4 GLU 5 HB3 0.06 -0.10 0.20 -0.04 1.99 2.10 1xy8A4 GLU 5 HG2 0.03 0.00 0.08 -0.04 2.34 2.42 1xy8A4 GLU 5 HG3 0.05 0.03 0.09 -0.04 2.34 2.47 1xy8A4 THR 8 H 0.07 0.04 0.06 -0.55 8.28 7.90 1xy8A4 THR 8 HA 0.11 -0.03 0.17 -0.75 4.39 3.88 1xy8A4 THR 8 HB 0.09 -0.09 0.06 -0.04 4.32 4.33 1xy8A4 THR 8 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1xy8A4 PHE 9 H 0.20 0.12 -0.02 -0.55 8.34 8.09 1xy8A4 PHE 9 HA 0.13 0.17 0.52 -0.75 4.62 4.69 1xy8A4 PHE 9 HB3 0.01 0.02 0.11 -0.04 3.06 3.16 1xy8A4 PHE 9 HD2 -0.20 0.07 -0.28 -0.04 7.28 6.82 1xy8A4 PHE 9 HE2 -0.63 0.01 -0.01 -0.04 7.38 6.71 1xy8A4 PHE 9 HZ -0.79 -0.01 -0.00 -0.04 7.32 6.48 1xy8A4 PHE 9 HB2 -0.08 -0.02 -0.05 -0.04 3.15 2.95 1xy8A4 SER 11 H 0.16 -0.02 0.08 -0.55 8.46 8.13 1xy8A4 SER 11 HA 0.01 0.31 0.26 -0.75 4.49 4.32 1xy8A4 SER 11 HB3 -0.09 -0.10 -0.48 -0.04 3.93 3.23 1xy8A4 SER 11 HB2 -0.05 -0.14 -0.19 -0.04 3.95 3.53 1xy8A4 CYS 12 H -0.00 0.26 0.03 -0.55 8.50 8.24 1xy8A4 CYS 12 HA -0.00 0.09 0.22 -0.75 4.58 4.13 1xy8A4 CYS 12 HB3 0.00 -0.02 0.05 -0.04 2.97 2.97 1xy8A4 CYS 12 HB2 0.02 0.12 0.22 -0.04 2.97 3.29