============================================================================= 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 9.584 -6.559 -2.175 -99.200 -91.000 PHE 4 1.000 0.108 -0.431 6.517 -99.200 -91.000 PHE 7 1.000 -2.270 1.368 6.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy8A1 TYR 1 HA -0.04 -0.06 0.14 -0.75 4.56 3.84 1xy8A1 TYR 1 HB3 -0.05 -0.14 0.01 -0.04 2.98 2.76 1xy8A1 TYR 1 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 1xy8A1 TYR 1 HE2 -0.02 0.00 -0.00 -0.04 6.85 6.79 1xy8A1 TYR 1 HB2 -0.04 0.05 -0.16 -0.04 3.06 2.87 1xy8A1 CYS 2 H 0.07 -0.01 0.01 -0.55 8.50 8.03 1xy8A1 CYS 2 HA -0.01 0.18 0.75 -0.75 4.58 4.74 1xy8A1 CYS 2 HB3 -0.11 -0.01 0.02 -0.04 2.97 2.84 1xy8A1 CYS 2 HB2 -0.06 -0.06 0.15 -0.04 2.97 2.96 1xy8A1 LYS 3 H -0.17 0.02 0.05 -0.55 8.42 7.77 1xy8A1 LYS 3 HA -0.33 -0.04 0.35 -0.75 4.32 3.55 1xy8A1 LYS 3 HB3 -0.09 -0.04 -0.06 -0.04 1.79 1.56 1xy8A1 LYS 3 HG3 -0.11 -0.08 -0.13 -0.04 1.46 1.10 1xy8A1 LYS 3 HD3 -0.10 -0.01 -0.05 -0.04 1.68 1.48 1xy8A1 LYS 3 HE3 -0.31 0.02 -0.07 -0.04 2.99 2.60 1xy8A1 LYS 3 HB2 -0.05 0.27 -0.36 -0.04 1.87 1.70 1xy8A1 LYS 3 HG2 -0.16 -0.02 0.02 -0.04 1.46 1.27 1xy8A1 LYS 3 HD2 -0.09 0.07 -0.13 -0.04 1.69 1.50 1xy8A1 LYS 3 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.72 1xy8A1 PHE 4 H -0.35 0.06 0.06 -0.55 8.34 7.56 1xy8A1 PHE 4 HA -0.32 0.09 0.29 -0.75 4.62 3.92 1xy8A1 PHE 4 HB3 -0.65 0.23 0.11 -0.04 3.06 2.71 1xy8A1 PHE 4 HD2 -0.58 0.05 -0.06 -0.04 7.28 6.65 1xy8A1 PHE 4 HE2 -0.07 0.02 -0.01 -0.04 7.38 7.27 1xy8A1 PHE 4 HZ 0.08 0.00 -0.01 -0.04 7.32 7.35 1xy8A1 PHE 4 HB2 -0.37 -0.07 0.23 -0.04 3.15 2.89 1xy8A1 GLU 5 H 0.11 0.20 0.03 -0.55 8.60 8.39 1xy8A1 GLU 5 HA 0.05 0.09 0.09 -0.75 4.29 3.77 1xy8A1 GLU 5 HB2 0.11 -0.05 -1.02 -0.04 2.09 1.08 1xy8A1 GLU 5 HB3 0.08 -0.14 0.20 -0.04 1.99 2.10 1xy8A1 GLU 5 HG2 0.04 -0.03 0.07 -0.04 2.34 2.38 1xy8A1 GLU 5 HG3 0.06 0.21 0.16 -0.04 2.34 2.73 1xy8A1 THR 8 H 0.08 0.05 0.06 -0.55 8.28 7.91 1xy8A1 THR 8 HA 0.09 -0.03 0.16 -0.75 4.39 3.86 1xy8A1 THR 8 HB 0.09 -0.11 0.06 -0.04 4.32 4.32 1xy8A1 THR 8 HG23 0.04 0.01 0.06 -0.04 1.22 1.28 1xy8A1 PHE 9 H 0.19 0.11 -0.05 -0.55 8.34 8.04 1xy8A1 PHE 9 HA 0.13 0.12 0.42 -0.75 4.62 4.54 1xy8A1 PHE 9 HB3 -0.06 0.02 0.10 -0.04 3.06 3.07 1xy8A1 PHE 9 HD2 -0.29 0.16 -0.12 -0.04 7.28 6.98 1xy8A1 PHE 9 HE2 -0.68 0.01 0.00 -0.04 7.38 6.67 1xy8A1 PHE 9 HZ -0.87 -0.01 0.00 -0.04 7.32 6.41 1xy8A1 PHE 9 HB2 -0.11 -0.03 -0.13 -0.04 3.15 2.84 1xy8A1 SER 11 H 0.14 0.00 0.05 -0.55 8.46 8.11 1xy8A1 SER 11 HA -0.01 0.35 0.09 -0.75 4.49 4.16 1xy8A1 SER 11 HB3 0.02 -0.09 -0.33 -0.04 3.93 3.49 1xy8A1 SER 11 HB2 -0.05 -0.10 -0.11 -0.04 3.95 3.65 1xy8A1 CYS 12 H -0.00 0.40 0.07 -0.55 8.50 8.42 1xy8A1 CYS 12 HA 0.01 0.12 0.26 -0.75 4.58 4.22 1xy8A1 CYS 12 HB3 -0.01 0.12 0.03 -0.04 2.97 3.07 1xy8A1 CYS 12 HB2 -0.00 -0.02 0.07 -0.04 2.97 2.98