============================================================================= 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 3.089 -9.880 0.840 -99.200 -91.000 PHE 4 1.000 3.561 -0.822 3.463 -99.200 -91.000 PHE 7 1.000 -3.756 3.518 5.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A6 TYR 1 HA 0.04 0.03 0.16 -0.75 4.56 4.03 1xy6A6 TYR 1 HB3 0.00 0.05 -0.09 -0.04 2.98 2.91 1xy6A6 TYR 1 HD2 0.04 0.01 0.02 -0.04 7.15 7.18 1xy6A6 TYR 1 HE2 0.03 0.01 0.00 -0.04 6.85 6.85 1xy6A6 TYR 1 HB2 0.00 -0.09 0.08 -0.04 3.06 3.01 1xy6A6 CYS 2 H 0.05 -0.17 0.13 -0.55 8.50 7.96 1xy6A6 CYS 2 HA -0.15 0.05 0.35 -0.75 4.58 4.07 1xy6A6 CYS 2 HB3 -0.19 0.16 0.03 -0.04 2.97 2.92 1xy6A6 CYS 2 HB2 -0.07 -0.17 0.05 -0.04 2.97 2.74 1xy6A6 LYS 3 H -0.19 0.23 0.10 -0.55 8.42 8.01 1xy6A6 LYS 3 HA -0.10 -0.06 0.03 -0.75 4.32 3.44 1xy6A6 LYS 3 HB3 0.34 -0.11 -0.04 -0.04 1.79 1.93 1xy6A6 LYS 3 HG3 0.01 -0.09 -0.58 -0.04 1.46 0.76 1xy6A6 LYS 3 HD3 0.08 0.17 -0.48 -0.04 1.68 1.42 1xy6A6 LYS 3 HE3 0.09 -0.05 -0.10 -0.04 2.99 2.89 1xy6A6 LYS 3 HB2 0.03 0.34 -0.44 -0.04 1.87 1.75 1xy6A6 LYS 3 HG2 0.12 -0.02 -0.25 -0.04 1.46 1.27 1xy6A6 LYS 3 HD2 0.02 -0.03 -0.18 -0.04 1.69 1.46 1xy6A6 LYS 3 HE2 0.15 0.06 -0.11 -0.04 2.99 3.05 1xy6A6 PHE 4 H 0.24 -0.06 0.08 -0.55 8.34 8.04 1xy6A6 PHE 4 HA 0.07 -0.10 0.29 -0.75 4.62 4.13 1xy6A6 PHE 4 HB3 0.16 -0.06 0.03 -0.04 3.06 3.15 1xy6A6 PHE 4 HD2 0.08 -0.16 -0.02 -0.04 7.28 7.14 1xy6A6 PHE 4 HE2 0.06 -0.12 0.01 -0.04 7.38 7.29 1xy6A6 PHE 4 HZ 0.08 -0.11 0.10 -0.04 7.32 7.35 1xy6A6 PHE 4 HB2 0.07 -0.01 0.14 -0.04 3.15 3.31 1xy6A6 GLU 5 H -0.03 0.09 0.03 -0.55 8.60 8.15 1xy6A6 GLU 5 HA -0.03 0.34 0.73 -0.75 4.29 4.58 1xy6A6 GLU 5 HB2 -0.05 -0.04 -0.29 -0.04 2.09 1.67 1xy6A6 GLU 5 HB3 -0.05 0.02 -0.03 -0.04 1.99 1.89 1xy6A6 GLU 5 HG2 -0.20 0.20 -0.59 -0.04 2.34 1.71 1xy6A6 GLU 5 HG3 -0.09 -0.03 -0.13 -0.04 2.34 2.04 1xy6A6 THR 8 H -0.11 0.24 0.19 -0.55 8.28 8.06 1xy6A6 THR 8 HA -0.46 -0.03 0.22 -0.75 4.39 3.37 1xy6A6 THR 8 HB -0.12 0.03 0.05 -0.04 4.32 4.24 1xy6A6 THR 8 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 1xy6A6 PHE 9 H -0.65 0.19 0.08 -0.55 8.34 7.40 1xy6A6 PHE 9 HA 0.05 -0.21 0.52 -0.75 4.62 4.23 1xy6A6 PHE 9 HB3 0.06 0.06 0.14 -0.04 3.06 3.28 1xy6A6 PHE 9 HD2 0.07 -0.00 0.07 -0.04 7.28 7.38 1xy6A6 PHE 9 HE2 0.04 0.04 0.02 -0.04 7.38 7.44 1xy6A6 PHE 9 HZ 0.03 0.03 0.02 -0.04 7.32 7.35 1xy6A6 PHE 9 HB2 0.03 0.05 0.25 -0.04 3.15 3.44 1xy6A6 LYS 10 H 0.00 0.49 0.40 -0.55 8.42 8.75 1xy6A6 LYS 10 HA 0.03 0.16 0.95 -0.75 4.32 4.71 1xy6A6 LYS 10 HB2 -0.01 0.06 0.03 -0.04 1.87 1.91 1xy6A6 LYS 10 HB3 -0.01 -0.06 -0.14 -0.04 1.79 1.53 1xy6A6 LYS 10 HG2 -0.05 -0.07 0.10 -0.04 1.46 1.41 1xy6A6 LYS 10 HG3 -0.04 0.13 -0.16 -0.04 1.46 1.35 1xy6A6 LYS 10 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.61 1xy6A6 LYS 10 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 1xy6A6 LYS 10 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1xy6A6 LYS 10 HE3 -0.04 -0.05 -0.10 -0.04 2.99 2.76 1xy6A6 SER 11 H 0.01 0.15 0.12 -0.55 8.46 8.19 1xy6A6 SER 11 HA -0.04 -0.05 0.45 -0.75 4.49 4.11 1xy6A6 SER 11 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 1xy6A6 SER 11 HB2 0.01 0.12 0.08 -0.04 3.95 4.11 1xy6A6 CYS 12 H 0.02 0.09 0.13 -0.55 8.50 8.19 1xy6A6 CYS 12 HA -0.01 0.25 0.58 -0.75 4.58 4.65 1xy6A6 CYS 12 HB3 0.02 0.06 0.10 -0.04 2.97 3.10 1xy6A6 CYS 12 HB2 0.02 -0.18 0.18 -0.04 2.97 2.96