============================================================================= 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 4.476 -7.627 3.806 -99.200 -91.000 PHE 4 1.000 2.141 4.670 4.682 -99.200 -91.000 PHE 7 1.000 -3.843 2.033 5.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A4 TYR 1 HA 0.04 -0.04 0.11 -0.75 4.56 3.91 1xy6A4 TYR 1 HB3 0.05 -0.18 0.03 -0.04 2.98 2.84 1xy6A4 TYR 1 HD2 0.02 -0.05 0.04 -0.04 7.15 7.13 1xy6A4 TYR 1 HE2 0.01 0.01 0.01 -0.04 6.85 6.85 1xy6A4 TYR 1 HB2 0.04 0.01 -0.00 -0.04 3.06 3.07 1xy6A4 CYS 2 H 0.40 0.01 0.05 -0.55 8.50 8.42 1xy6A4 CYS 2 HA 0.13 0.08 0.34 -0.75 4.58 4.37 1xy6A4 CYS 2 HB3 0.11 0.03 0.10 -0.04 2.97 3.17 1xy6A4 CYS 2 HB2 0.07 -0.19 -0.03 -0.04 2.97 2.78 1xy6A4 LYS 3 H 0.13 -0.05 -0.21 -0.55 8.42 7.73 1xy6A4 LYS 3 HA 0.14 -0.14 0.01 -0.75 4.32 3.58 1xy6A4 LYS 3 HB3 0.30 -0.12 0.01 -0.04 1.79 1.94 1xy6A4 LYS 3 HG3 0.08 0.04 -0.04 -0.04 1.46 1.49 1xy6A4 LYS 3 HD3 0.23 -0.02 -0.04 -0.04 1.68 1.81 1xy6A4 LYS 3 HE3 0.12 -0.17 -0.13 -0.04 2.99 2.77 1xy6A4 LYS 3 HB2 0.21 0.10 -0.11 -0.04 1.87 2.02 1xy6A4 LYS 3 HG2 0.09 -0.07 -0.09 -0.04 1.46 1.35 1xy6A4 LYS 3 HD2 0.06 0.04 -0.04 -0.04 1.69 1.71 1xy6A4 LYS 3 HE2 0.14 0.11 -0.26 -0.04 2.99 2.94 1xy6A4 PHE 4 H 0.17 -0.27 0.04 -0.55 8.34 7.73 1xy6A4 PHE 4 HA -0.13 -0.12 0.21 -0.75 4.62 3.82 1xy6A4 PHE 4 HB3 -0.02 0.37 0.31 -0.04 3.06 3.68 1xy6A4 PHE 4 HD2 -0.24 -0.02 -0.02 -0.04 7.28 6.96 1xy6A4 PHE 4 HE2 -0.14 -0.01 -0.02 -0.04 7.38 7.16 1xy6A4 PHE 4 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.16 1xy6A4 PHE 4 HB2 -0.05 -0.13 -0.41 -0.04 3.15 2.52 1xy6A4 GLU 5 H -0.14 0.12 0.13 -0.55 8.60 8.17 1xy6A4 GLU 5 HA -0.09 0.36 0.86 -0.75 4.29 4.66 1xy6A4 GLU 5 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 1xy6A4 GLU 5 HB3 -0.02 0.17 -0.01 -0.04 1.99 2.09 1xy6A4 GLU 5 HG2 -0.08 -0.06 -0.50 -0.04 2.34 1.65 1xy6A4 GLU 5 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.25 1xy6A4 THR 8 H -0.09 0.27 0.18 -0.55 8.28 8.09 1xy6A4 THR 8 HA -0.14 -0.03 0.21 -0.75 4.39 3.68 1xy6A4 THR 8 HB 0.00 0.02 0.06 -0.04 4.32 4.36 1xy6A4 THR 8 HG23 0.17 -0.02 -0.14 -0.04 1.22 1.18 1xy6A4 PHE 9 H -0.34 0.17 0.10 -0.55 8.34 7.71 1xy6A4 PHE 9 HA 0.14 -0.21 0.43 -0.75 4.62 4.23 1xy6A4 PHE 9 HB3 0.05 0.03 0.09 -0.04 3.06 3.19 1xy6A4 PHE 9 HD2 0.05 0.00 0.05 -0.04 7.28 7.35 1xy6A4 PHE 9 HE2 -0.01 0.04 0.01 -0.04 7.38 7.38 1xy6A4 PHE 9 HZ -0.02 0.03 0.01 -0.04 7.32 7.30 1xy6A4 PHE 9 HB2 0.05 0.04 0.21 -0.04 3.15 3.42 1xy6A4 LYS 10 H 0.12 -0.09 0.25 -0.55 8.42 8.14 1xy6A4 LYS 10 HA 0.08 0.06 0.58 -0.75 4.32 4.29 1xy6A4 LYS 10 HB2 0.04 -0.01 0.05 -0.04 1.87 1.91 1xy6A4 LYS 10 HB3 0.06 0.09 -0.33 -0.04 1.79 1.56 1xy6A4 LYS 10 HG2 0.01 0.00 0.14 -0.04 1.46 1.57 1xy6A4 LYS 10 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1xy6A4 LYS 10 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 1xy6A4 LYS 10 HD3 -0.03 -0.10 -0.10 -0.04 1.68 1.41 1xy6A4 LYS 10 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1xy6A4 LYS 10 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1xy6A4 SER 11 H 0.06 0.33 0.13 -0.55 8.46 8.44 1xy6A4 SER 11 HA 0.04 0.15 0.30 -0.75 4.49 4.22 1xy6A4 SER 11 HB3 0.08 -0.19 -0.69 -0.04 3.93 3.09 1xy6A4 SER 11 HB2 0.07 0.17 -0.82 -0.04 3.95 3.33 1xy6A4 CYS 12 H 0.04 0.22 -0.00 -0.55 8.50 8.21 1xy6A4 CYS 12 HA 0.02 0.08 0.19 -0.75 4.58 4.12 1xy6A4 CYS 12 HB3 0.01 0.02 0.04 -0.04 2.97 3.00 1xy6A4 CYS 12 HB2 -0.01 0.06 0.07 -0.04 2.97 3.06