============================================================================= 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 8.045 -1.854 2.624 -99.200 -91.000 PHE 4 1.000 2.241 3.049 5.021 -99.200 -91.000 PHE 7 1.000 -5.753 1.510 3.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A3 TYR 1 HA 0.04 -0.06 0.19 -0.75 4.56 3.98 1xy6A3 TYR 1 HB3 0.05 0.02 -0.15 -0.04 2.98 2.85 1xy6A3 TYR 1 HD2 0.05 -0.00 0.02 -0.04 7.15 7.17 1xy6A3 TYR 1 HE2 0.03 0.01 0.00 -0.04 6.85 6.84 1xy6A3 TYR 1 HB2 0.03 -0.01 0.03 -0.04 3.06 3.07 1xy6A3 CYS 2 H 0.33 0.32 0.13 -0.55 8.50 8.73 1xy6A3 CYS 2 HA 0.16 0.13 0.54 -0.75 4.58 4.65 1xy6A3 CYS 2 HB3 0.08 -0.59 0.15 -0.04 2.97 2.58 1xy6A3 CYS 2 HB2 0.08 0.11 -0.06 -0.04 2.97 3.06 1xy6A3 LYS 3 H 0.12 -0.12 0.07 -0.55 8.42 7.94 1xy6A3 LYS 3 HA 0.13 -0.11 0.36 -0.75 4.32 3.94 1xy6A3 LYS 3 HB3 0.02 0.01 0.21 -0.04 1.79 1.99 1xy6A3 LYS 3 HG3 0.02 0.10 -0.06 -0.04 1.46 1.48 1xy6A3 LYS 3 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 1xy6A3 LYS 3 HE3 0.08 -0.35 0.05 -0.04 2.99 2.72 1xy6A3 LYS 3 HB2 0.13 0.32 0.24 -0.04 1.87 2.52 1xy6A3 LYS 3 HG2 0.07 -0.17 -0.33 -0.04 1.46 0.99 1xy6A3 LYS 3 HD2 -0.04 0.13 -0.01 -0.04 1.69 1.73 1xy6A3 LYS 3 HE2 0.14 -0.07 -0.03 -0.04 2.99 2.98 1xy6A3 PHE 4 H 0.13 -0.11 -0.22 -0.55 8.34 7.59 1xy6A3 PHE 4 HA 0.00 -0.05 0.13 -0.75 4.62 3.94 1xy6A3 PHE 4 HB3 -0.07 0.02 -0.04 -0.04 3.06 2.93 1xy6A3 PHE 4 HD2 0.03 -0.02 0.01 -0.04 7.28 7.25 1xy6A3 PHE 4 HE2 0.02 -0.02 0.02 -0.04 7.38 7.36 1xy6A3 PHE 4 HZ 0.03 -0.02 0.02 -0.04 7.32 7.30 1xy6A3 PHE 4 HB2 0.04 0.06 -0.74 -0.04 3.15 2.46 1xy6A3 GLU 5 H 0.07 0.24 0.15 -0.55 8.60 8.51 1xy6A3 GLU 5 HA 0.05 0.31 0.87 -0.75 4.29 4.76 1xy6A3 GLU 5 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 1xy6A3 GLU 5 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 1xy6A3 GLU 5 HG2 -0.02 -0.02 -1.14 -0.04 2.34 1.12 1xy6A3 GLU 5 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1xy6A3 THR 8 H -0.14 0.25 0.13 -0.55 8.28 7.98 1xy6A3 THR 8 HA -0.35 -0.02 0.17 -0.75 4.39 3.44 1xy6A3 THR 8 HB -0.39 0.02 0.04 -0.04 4.32 3.94 1xy6A3 THR 8 HG23 -1.63 -0.01 -0.17 -0.04 1.22 -0.63 1xy6A3 PHE 9 H -0.58 0.20 -0.01 -0.55 8.34 7.39 1xy6A3 PHE 9 HA -0.11 -0.26 0.17 -0.75 4.62 3.66 1xy6A3 PHE 9 HB3 -0.15 0.09 0.11 -0.04 3.06 3.07 1xy6A3 PHE 9 HD2 -0.13 0.03 0.06 -0.04 7.28 7.21 1xy6A3 PHE 9 HE2 -0.06 0.04 0.01 -0.04 7.38 7.33 1xy6A3 PHE 9 HZ -0.04 0.03 0.01 -0.04 7.32 7.27 1xy6A3 PHE 9 HB2 -0.06 0.01 0.04 -0.04 3.15 3.09 1xy6A3 LYS 10 H 0.06 -0.15 0.04 -0.55 8.42 7.82 1xy6A3 LYS 10 HA 0.07 0.14 0.64 -0.75 4.32 4.41 1xy6A3 LYS 10 HB2 -0.03 0.03 -0.04 -0.04 1.87 1.80 1xy6A3 LYS 10 HB3 0.01 0.03 0.08 -0.04 1.79 1.86 1xy6A3 LYS 10 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1xy6A3 LYS 10 HG3 -0.00 0.25 0.12 -0.04 1.46 1.78 1xy6A3 LYS 10 HD2 -0.14 -0.01 -0.15 -0.04 1.69 1.35 1xy6A3 LYS 10 HD3 -0.14 0.07 -0.23 -0.04 1.68 1.34 1xy6A3 LYS 10 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1xy6A3 LYS 10 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1xy6A3 SER 11 H 0.07 0.15 -0.11 -0.55 8.46 8.02 1xy6A3 SER 11 HA 0.04 0.16 0.39 -0.75 4.49 4.33 1xy6A3 SER 11 HB3 0.08 -0.18 0.15 -0.04 3.93 3.94 1xy6A3 SER 11 HB2 0.08 0.02 -0.39 -0.04 3.95 3.62 1xy6A3 CYS 12 H 0.07 -0.15 0.07 -0.55 8.50 7.95 1xy6A3 CYS 12 HA 0.03 0.21 0.42 -0.75 4.58 4.50 1xy6A3 CYS 12 HB3 0.03 0.12 0.05 -0.04 2.97 3.13 1xy6A3 CYS 12 HB2 0.03 0.02 0.02 -0.04 2.97 3.01