============================================================================= 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 -5.076 -7.545 1.053 -99.200 -91.000 PHE 4 1.000 2.191 5.485 4.461 -99.200 -91.000 PHE 7 1.000 -5.023 -1.698 2.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A2 TYR 1 HA 0.10 -0.08 0.13 -0.75 4.56 3.95 1xy6A2 TYR 1 HB3 0.15 0.07 0.05 -0.04 2.98 3.21 1xy6A2 TYR 1 HD2 0.25 -0.00 0.03 -0.04 7.15 7.39 1xy6A2 TYR 1 HE2 0.17 0.00 0.01 -0.04 6.85 6.99 1xy6A2 TYR 1 HB2 0.06 -0.02 0.04 -0.04 3.06 3.10 1xy6A2 CYS 2 H 0.12 0.16 0.07 -0.55 8.50 8.30 1xy6A2 CYS 2 HA 0.10 0.04 0.30 -0.75 4.58 4.27 1xy6A2 CYS 2 HB3 0.10 -0.03 -0.02 -0.04 2.97 2.98 1xy6A2 CYS 2 HB2 0.05 -0.08 -0.39 -0.04 2.97 2.51 1xy6A2 LYS 3 H 0.15 0.17 -0.08 -0.55 8.42 8.10 1xy6A2 LYS 3 HA 0.29 -0.06 0.38 -0.75 4.32 4.18 1xy6A2 LYS 3 HB3 0.15 -0.02 -0.01 -0.04 1.79 1.87 1xy6A2 LYS 3 HG3 0.04 -0.04 0.01 -0.04 1.46 1.44 1xy6A2 LYS 3 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 1xy6A2 LYS 3 HE3 0.21 0.04 -0.32 -0.04 2.99 2.88 1xy6A2 LYS 3 HB2 0.12 0.01 -0.51 -0.04 1.87 1.45 1xy6A2 LYS 3 HG2 0.07 0.25 0.19 -0.04 1.46 1.94 1xy6A2 LYS 3 HD2 0.15 -0.15 0.10 -0.04 1.69 1.76 1xy6A2 LYS 3 HE2 0.16 0.04 -0.09 -0.04 2.99 3.05 1xy6A2 PHE 4 H 0.20 0.00 0.01 -0.55 8.34 7.99 1xy6A2 PHE 4 HA 0.07 -0.09 0.28 -0.75 4.62 4.13 1xy6A2 PHE 4 HB3 0.04 0.11 0.39 -0.04 3.06 3.56 1xy6A2 PHE 4 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.15 1xy6A2 PHE 4 HE2 0.02 0.02 -0.04 -0.04 7.38 7.33 1xy6A2 PHE 4 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1xy6A2 PHE 4 HB2 0.05 -0.01 -0.59 -0.04 3.15 2.56 1xy6A2 GLU 5 H 0.12 0.17 0.05 -0.55 8.60 8.39 1xy6A2 GLU 5 HA 0.10 0.26 0.69 -0.75 4.29 4.58 1xy6A2 GLU 5 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 1xy6A2 GLU 5 HB3 0.02 0.09 -0.03 -0.04 1.99 2.04 1xy6A2 GLU 5 HG2 0.02 -0.05 -1.18 -0.04 2.34 1.10 1xy6A2 GLU 5 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 1xy6A2 THR 8 H -0.03 0.27 0.15 -0.55 8.28 8.12 1xy6A2 THR 8 HA -0.32 -0.06 0.24 -0.75 4.39 3.49 1xy6A2 THR 8 HB -0.07 0.01 0.06 -0.04 4.32 4.28 1xy6A2 THR 8 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 1xy6A2 PHE 9 H 0.01 0.17 0.10 -0.55 8.34 8.07 1xy6A2 PHE 9 HA -0.03 -0.31 0.39 -0.75 4.62 3.92 1xy6A2 PHE 9 HB3 -0.05 0.00 0.18 -0.04 3.06 3.16 1xy6A2 PHE 9 HD2 0.03 -0.03 -0.05 -0.04 7.28 7.19 1xy6A2 PHE 9 HE2 0.17 0.15 -0.01 -0.04 7.38 7.65 1xy6A2 PHE 9 HZ 0.40 -0.00 -0.01 -0.04 7.32 7.67 1xy6A2 PHE 9 HB2 -0.04 0.02 0.16 -0.04 3.15 3.25 1xy6A2 LYS 10 H -0.05 0.00 0.10 -0.55 8.42 7.91 1xy6A2 LYS 10 HA -0.50 0.11 0.77 -0.75 4.32 3.94 1xy6A2 LYS 10 HB2 -0.09 -0.07 -0.00 -0.04 1.87 1.66 1xy6A2 LYS 10 HB3 -0.14 0.06 -0.05 -0.04 1.79 1.62 1xy6A2 LYS 10 HG2 -0.24 0.21 -0.09 -0.04 1.46 1.30 1xy6A2 LYS 10 HG3 -0.11 0.04 -0.37 -0.04 1.46 0.98 1xy6A2 LYS 10 HD2 -0.12 -0.00 -0.02 -0.04 1.69 1.51 1xy6A2 LYS 10 HD3 -0.08 -0.04 -0.06 -0.04 1.68 1.46 1xy6A2 LYS 10 HE2 -0.07 0.04 -0.05 -0.04 2.99 2.87 1xy6A2 LYS 10 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1xy6A2 SER 11 H -0.40 0.15 0.01 -0.55 8.46 7.67 1xy6A2 SER 11 HA -0.10 0.02 0.18 -0.75 4.49 3.83 1xy6A2 SER 11 HB3 -0.28 0.06 0.05 -0.04 3.93 3.72 1xy6A2 SER 11 HB2 -0.15 -0.01 -0.06 -0.04 3.95 3.68 1xy6A2 CYS 12 H -0.02 0.05 0.03 -0.55 8.50 8.01 1xy6A2 CYS 12 HA -0.02 0.17 0.24 -0.75 4.58 4.21 1xy6A2 CYS 12 HB3 0.00 0.04 0.07 -0.04 2.97 3.04 1xy6A2 CYS 12 HB2 -0.00 -0.01 0.07 -0.04 2.97 2.99