============================================================================= 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 6.721 -4.982 -3.207 -99.200 -91.000 PHE 4 1.000 2.829 -1.191 5.715 -99.200 -91.000 PHE 7 1.000 -1.065 1.013 5.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy8A10 TYR 1 HA -0.04 -0.04 0.14 -0.75 4.56 3.87 1xy8A10 TYR 1 HB3 -0.06 0.02 0.04 -0.04 2.98 2.94 1xy8A10 TYR 1 HD2 -0.02 -0.02 -0.22 -0.04 7.15 6.85 1xy8A10 TYR 1 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1xy8A10 TYR 1 HB2 -0.05 -0.25 0.03 -0.04 3.06 2.74 1xy8A10 CYS 2 H 0.19 -0.03 0.05 -0.55 8.50 8.15 1xy8A10 CYS 2 HA 0.05 0.32 0.97 -0.75 4.58 5.16 1xy8A10 CYS 2 HB3 0.17 -0.23 0.14 -0.04 2.97 3.02 1xy8A10 CYS 2 HB2 0.17 0.02 0.13 -0.04 2.97 3.25 1xy8A10 LYS 3 H 0.22 0.05 0.15 -0.55 8.42 8.29 1xy8A10 LYS 3 HA 0.12 0.09 0.29 -0.75 4.32 4.07 1xy8A10 LYS 3 HB3 0.05 -0.03 0.14 -0.04 1.79 1.91 1xy8A10 LYS 3 HG3 0.17 0.11 0.21 -0.04 1.46 1.91 1xy8A10 LYS 3 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1xy8A10 LYS 3 HE3 0.10 0.06 0.03 -0.04 2.99 3.13 1xy8A10 LYS 3 HB2 0.08 -0.03 -0.45 -0.04 1.87 1.43 1xy8A10 LYS 3 HG2 0.07 -0.07 0.08 -0.04 1.46 1.49 1xy8A10 LYS 3 HD2 0.06 0.07 0.04 -0.04 1.69 1.82 1xy8A10 LYS 3 HE2 0.07 -0.05 0.02 -0.04 2.99 2.99 1xy8A10 PHE 4 H 0.22 0.07 0.15 -0.55 8.34 8.23 1xy8A10 PHE 4 HA -0.65 0.07 0.29 -0.75 4.62 3.57 1xy8A10 PHE 4 HB3 -0.43 0.23 -0.03 -0.04 3.06 2.79 1xy8A10 PHE 4 HD2 -0.17 -0.10 0.05 -0.04 7.28 7.01 1xy8A10 PHE 4 HE2 0.12 0.01 0.01 -0.04 7.38 7.48 1xy8A10 PHE 4 HZ 0.14 0.02 0.01 -0.04 7.32 7.44 1xy8A10 PHE 4 HB2 -0.22 -0.12 0.14 -0.04 3.15 2.92 1xy8A10 GLU 5 H -0.03 -0.14 -0.60 -0.55 8.60 7.29 1xy8A10 GLU 5 HA -0.04 0.02 0.10 -0.75 4.29 3.62 1xy8A10 GLU 5 HB2 -0.05 0.07 -0.80 -0.04 2.09 1.27 1xy8A10 GLU 5 HB3 -0.02 -0.03 -0.15 -0.04 1.99 1.74 1xy8A10 GLU 5 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1xy8A10 GLU 5 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1xy8A10 THR 8 H 0.03 0.01 0.12 -0.55 8.28 7.89 1xy8A10 THR 8 HA 0.08 -0.05 0.21 -0.75 4.39 3.87 1xy8A10 THR 8 HB 0.03 -0.06 -0.00 -0.04 4.32 4.25 1xy8A10 THR 8 HG23 0.03 -0.00 0.06 -0.04 1.22 1.27 1xy8A10 PHE 9 H 0.10 0.02 -0.01 -0.55 8.34 7.89 1xy8A10 PHE 9 HA -0.08 0.38 0.28 -0.75 4.62 4.45 1xy8A10 PHE 9 HB3 -0.12 -0.04 0.09 -0.04 3.06 2.96 1xy8A10 PHE 9 HD2 -0.23 0.03 0.03 -0.04 7.28 7.08 1xy8A10 PHE 9 HE2 -0.59 -0.05 0.04 -0.04 7.38 6.75 1xy8A10 PHE 9 HZ -0.37 -0.05 0.04 -0.04 7.32 6.90 1xy8A10 PHE 9 HB2 -0.08 -0.06 -0.38 -0.04 3.15 2.59 1xy8A10 SER 11 H -0.00 0.33 -0.14 -0.55 8.46 8.10 1xy8A10 SER 11 HA 0.06 -0.36 -0.06 -0.75 4.49 3.38 1xy8A10 SER 11 HB3 0.07 0.05 -0.02 -0.04 3.93 4.00 1xy8A10 SER 11 HB2 0.07 0.09 0.54 -0.04 3.95 4.61 1xy8A10 CYS 12 H 0.09 -0.19 -0.27 -0.55 8.50 7.58 1xy8A10 CYS 12 HA 0.04 0.11 0.09 -0.75 4.58 4.06 1xy8A10 CYS 12 HB3 0.05 0.02 0.06 -0.04 2.97 3.06 1xy8A10 CYS 12 HB2 0.01 0.08 0.09 -0.04 2.97 3.11