============================================================================= 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 -0.035 -11.107 2.655 -99.200 -91.000 PHE 4 1.000 3.219 -1.218 3.232 -99.200 -91.000 PHE 6 1.000 -2.980 -0.836 2.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A7 TYR 1 HA 0.01 -0.08 0.23 -0.75 4.56 3.97 1xy5A7 TYR 1 HB2 -0.03 0.01 -0.02 -0.04 3.06 2.99 1xy5A7 TYR 1 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 1xy5A7 TYR 1 HD2 -0.04 0.02 -0.12 -0.04 7.15 6.97 1xy5A7 TYR 1 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.76 1xy5A7 CYS 2 H -0.03 0.20 0.15 -0.55 8.50 8.26 1xy5A7 CYS 2 HA -0.30 0.16 0.83 -0.75 4.58 4.52 1xy5A7 CYS 2 HB2 -0.23 -0.03 -0.05 -0.04 2.97 2.62 1xy5A7 CYS 2 HB3 -0.12 0.03 -0.03 -0.04 2.97 2.81 1xy5A7 LYS 3 H -0.40 0.25 0.01 -0.55 8.42 7.73 1xy5A7 LYS 3 HA -0.39 0.16 0.95 -0.75 4.32 4.30 1xy5A7 LYS 3 HB2 -0.15 -0.03 -0.10 -0.04 1.87 1.55 1xy5A7 LYS 3 HB3 -0.23 0.01 0.08 -0.04 1.79 1.61 1xy5A7 LYS 3 HG2 -0.07 0.01 -0.04 -0.04 1.46 1.32 1xy5A7 LYS 3 HG3 -0.08 0.03 0.09 -0.04 1.46 1.46 1xy5A7 LYS 3 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1xy5A7 LYS 3 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 1xy5A7 LYS 3 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1xy5A7 LYS 3 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 1xy5A7 PHE 4 H -0.19 0.21 0.02 -0.55 8.34 7.82 1xy5A7 PHE 4 HA 0.36 0.22 0.77 -0.75 4.62 5.22 1xy5A7 PHE 4 HB2 0.09 0.03 0.08 -0.04 3.15 3.31 1xy5A7 PHE 4 HB3 0.14 0.04 0.07 -0.04 3.06 3.26 1xy5A7 PHE 4 HD2 0.10 0.03 -0.04 -0.04 7.28 7.33 1xy5A7 PHE 4 HE2 0.05 0.03 -0.06 -0.04 7.38 7.36 1xy5A7 PHE 4 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 1xy5A7 THR 8 H 0.10 0.07 0.11 -0.55 8.28 8.01 1xy5A7 THR 8 HA 0.07 0.00 0.17 -0.75 4.39 3.88 1xy5A7 THR 8 HB 0.05 -0.04 0.07 -0.04 4.32 4.36 1xy5A7 THR 8 HG23 0.02 -0.00 0.05 -0.04 1.22 1.25 1xy5A7 PHE 9 H 0.24 0.04 0.28 -0.55 8.34 8.35 1xy5A7 PHE 9 HA 0.03 -0.00 0.02 -0.75 4.62 3.92 1xy5A7 PHE 9 HB2 0.12 -0.13 0.27 -0.04 3.15 3.37 1xy5A7 PHE 9 HB3 0.06 -0.02 0.17 -0.04 3.06 3.23 1xy5A7 PHE 9 HD2 0.04 -0.14 -0.07 -0.04 7.28 7.07 1xy5A7 PHE 9 HE2 -0.08 -0.15 -0.10 -0.04 7.38 7.01 1xy5A7 PHE 9 HZ -0.05 0.68 0.14 -0.04 7.32 8.04 1xy5A7 SER 11 H -0.24 0.00 0.10 -0.55 8.46 7.77 1xy5A7 SER 11 HA -0.16 -0.06 0.21 -0.75 4.49 3.73 1xy5A7 SER 11 HB2 -0.14 -0.07 0.14 -0.04 3.95 3.85 1xy5A7 SER 11 HB3 -0.16 0.01 0.11 -0.04 3.93 3.84 1xy5A7 CYS 12 H -0.20 0.11 0.05 -0.55 8.50 7.92 1xy5A7 CYS 12 HA -0.11 0.10 0.22 -0.75 4.58 4.04 1xy5A7 CYS 12 HB2 -0.16 0.04 0.11 -0.04 2.97 2.92 1xy5A7 CYS 12 HB3 0.25 0.08 -0.18 -0.04 2.97 3.07