============================================================================= 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 6.210 -4.734 -1.123 -99.200 -91.000 PHE 4 1.000 3.022 5.582 4.738 -99.200 -91.000 PHE 7 1.000 -3.059 0.667 5.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A9 TYR 1 HA 0.05 0.09 0.13 -0.75 4.56 4.08 1xy6A9 TYR 1 HB3 0.03 0.01 0.03 -0.04 2.98 3.01 1xy6A9 TYR 1 HD2 0.01 0.04 -0.13 -0.04 7.15 7.03 1xy6A9 TYR 1 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 1xy6A9 TYR 1 HB2 0.02 0.01 -0.08 -0.04 3.06 2.97 1xy6A9 CYS 2 H -1.27 0.17 0.06 -0.55 8.50 6.91 1xy6A9 CYS 2 HA 0.02 -0.02 0.28 -0.75 4.58 4.11 1xy6A9 CYS 2 HB3 -0.22 -0.02 -0.06 -0.04 2.97 2.63 1xy6A9 CYS 2 HB2 -0.61 0.06 0.13 -0.04 2.97 2.51 1xy6A9 LYS 3 H -0.12 0.25 -0.37 -0.55 8.42 7.62 1xy6A9 LYS 3 HA 0.13 -0.02 0.79 -0.75 4.32 4.46 1xy6A9 LYS 3 HB3 -0.27 -0.02 -0.18 -0.04 1.79 1.28 1xy6A9 LYS 3 HG3 -0.55 -0.01 -0.08 -0.04 1.46 0.78 1xy6A9 LYS 3 HD3 -0.20 -0.12 -0.03 -0.04 1.68 1.28 1xy6A9 LYS 3 HE3 0.07 0.03 -0.15 -0.04 2.99 2.90 1xy6A9 LYS 3 HB2 -0.24 -0.11 0.08 -0.04 1.87 1.56 1xy6A9 LYS 3 HG2 0.07 0.07 -0.41 -0.04 1.46 1.14 1xy6A9 LYS 3 HD2 -0.20 0.00 -0.05 -0.04 1.69 1.40 1xy6A9 LYS 3 HE2 -0.05 0.10 0.02 -0.04 2.99 3.02 1xy6A9 PHE 4 H 0.46 -0.04 -0.31 -0.55 8.34 7.90 1xy6A9 PHE 4 HA 0.12 -0.08 0.31 -0.75 4.62 4.22 1xy6A9 PHE 4 HB3 0.08 0.30 0.15 -0.04 3.06 3.55 1xy6A9 PHE 4 HD2 0.06 0.00 0.04 -0.04 7.28 7.34 1xy6A9 PHE 4 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 1xy6A9 PHE 4 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1xy6A9 PHE 4 HB2 0.21 -0.10 -0.20 -0.04 3.15 3.03 1xy6A9 GLU 5 H -0.05 0.11 0.01 -0.55 8.60 8.11 1xy6A9 GLU 5 HA -0.05 0.32 0.82 -0.75 4.29 4.63 1xy6A9 GLU 5 HB2 0.01 0.00 0.02 -0.04 2.09 2.09 1xy6A9 GLU 5 HB3 0.04 0.15 -0.20 -0.04 1.99 1.95 1xy6A9 GLU 5 HG2 -0.02 -0.06 -0.56 -0.04 2.34 1.66 1xy6A9 GLU 5 HG3 -0.04 -0.05 0.05 -0.04 2.34 2.27 1xy6A9 THR 8 H -0.03 0.30 0.18 -0.55 8.28 8.18 1xy6A9 THR 8 HA 0.03 -0.06 0.25 -0.75 4.39 3.85 1xy6A9 THR 8 HB -0.08 0.02 0.06 -0.04 4.32 4.28 1xy6A9 THR 8 HG23 -0.12 -0.01 -0.13 -0.04 1.22 0.91 1xy6A9 PHE 9 H -0.30 0.17 0.12 -0.55 8.34 7.77 1xy6A9 PHE 9 HA 0.05 -0.18 0.51 -0.75 4.62 4.24 1xy6A9 PHE 9 HB3 0.02 0.06 0.08 -0.04 3.06 3.17 1xy6A9 PHE 9 HD2 0.05 -0.12 0.07 -0.04 7.28 7.24 1xy6A9 PHE 9 HE2 0.02 0.04 0.00 -0.04 7.38 7.40 1xy6A9 PHE 9 HZ -0.01 0.04 0.01 -0.04 7.32 7.31 1xy6A9 PHE 9 HB2 0.02 0.04 0.21 -0.04 3.15 3.38 1xy6A9 LYS 10 H 0.14 0.20 0.20 -0.55 8.42 8.41 1xy6A9 LYS 10 HA 0.08 -0.02 0.58 -0.75 4.32 4.21 1xy6A9 LYS 10 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 1xy6A9 LYS 10 HB3 0.05 0.07 -0.25 -0.04 1.79 1.61 1xy6A9 LYS 10 HG2 0.05 0.10 0.09 -0.04 1.46 1.65 1xy6A9 LYS 10 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1xy6A9 LYS 10 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 1xy6A9 LYS 10 HD3 0.00 -0.13 -0.03 -0.04 1.68 1.49 1xy6A9 LYS 10 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1xy6A9 LYS 10 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1xy6A9 SER 11 H 0.06 0.02 -0.02 -0.55 8.46 7.96 1xy6A9 SER 11 HA 0.06 0.07 0.41 -0.75 4.49 4.27 1xy6A9 SER 11 HB3 0.08 -0.17 0.18 -0.04 3.93 3.98 1xy6A9 SER 11 HB2 0.09 0.31 -0.22 -0.04 3.95 4.09 1xy6A9 CYS 12 H 0.04 0.28 0.08 -0.55 8.50 8.35 1xy6A9 CYS 12 HA 0.04 0.27 0.71 -0.75 4.58 4.84 1xy6A9 CYS 12 HB3 0.06 0.04 0.00 -0.04 2.97 3.03 1xy6A9 CYS 12 HB2 0.02 0.02 0.07 -0.04 2.97 3.04