============================================================================= 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 8.134 -3.011 0.154 -99.200 -91.000 PHE 4 1.000 1.613 6.140 4.525 -99.200 -91.000 PHE 7 1.000 -6.377 2.053 3.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A1 TYR 1 HA 0.02 -0.05 0.05 -0.75 4.56 3.83 1xy6A1 TYR 1 HB3 0.02 -0.01 0.02 -0.04 2.98 2.97 1xy6A1 TYR 1 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 1xy6A1 TYR 1 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1xy6A1 TYR 1 HB2 0.02 -0.10 -0.01 -0.04 3.06 2.93 1xy6A1 CYS 2 H 0.16 0.03 -0.03 -0.55 8.50 8.11 1xy6A1 CYS 2 HA 0.09 0.12 0.31 -0.75 4.58 4.35 1xy6A1 CYS 2 HB3 0.06 -0.05 0.14 -0.04 2.97 3.08 1xy6A1 CYS 2 HB2 0.03 0.20 -0.03 -0.04 2.97 3.13 1xy6A1 LYS 3 H 0.01 0.14 0.29 -0.55 8.42 8.30 1xy6A1 LYS 3 HA 0.13 -0.11 0.55 -0.75 4.32 4.14 1xy6A1 LYS 3 HB3 0.04 -0.04 0.13 -0.04 1.79 1.89 1xy6A1 LYS 3 HG3 -0.03 0.22 0.19 -0.04 1.46 1.80 1xy6A1 LYS 3 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1xy6A1 LYS 3 HE3 0.04 -0.05 -0.11 -0.04 2.99 2.83 1xy6A1 LYS 3 HB2 0.10 -0.08 0.08 -0.04 1.87 1.93 1xy6A1 LYS 3 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 1xy6A1 LYS 3 HD2 0.09 -0.08 -0.20 -0.04 1.69 1.46 1xy6A1 LYS 3 HE2 0.01 0.18 0.02 -0.04 2.99 3.17 1xy6A1 PHE 4 H 0.20 -0.06 -0.03 -0.55 8.34 7.89 1xy6A1 PHE 4 HA -0.01 -0.13 0.29 -0.75 4.62 4.01 1xy6A1 PHE 4 HB3 -0.02 0.25 0.17 -0.04 3.06 3.43 1xy6A1 PHE 4 HD2 0.01 -0.02 0.03 -0.04 7.28 7.26 1xy6A1 PHE 4 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 1xy6A1 PHE 4 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1xy6A1 PHE 4 HB2 0.02 -0.11 -0.20 -0.04 3.15 2.82 1xy6A1 GLU 5 H -0.11 0.12 -0.14 -0.55 8.60 7.92 1xy6A1 GLU 5 HA -0.00 0.35 0.49 -0.75 4.29 4.37 1xy6A1 GLU 5 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.00 1xy6A1 GLU 5 HB3 0.00 0.19 -0.17 -0.04 1.99 1.97 1xy6A1 GLU 5 HG2 -0.11 -0.04 -0.63 -0.04 2.34 1.52 1xy6A1 GLU 5 HG3 -0.07 -0.02 -0.02 -0.04 2.34 2.19 1xy6A1 THR 8 H -0.26 0.28 0.16 -0.55 8.28 7.91 1xy6A1 THR 8 HA -0.05 -0.06 0.26 -0.75 4.39 3.78 1xy6A1 THR 8 HB -0.28 0.01 0.05 -0.04 4.32 4.05 1xy6A1 THR 8 HG23 -1.41 -0.01 -0.17 -0.04 1.22 -0.40 1xy6A1 PHE 9 H 0.12 0.14 0.13 -0.55 8.34 8.18 1xy6A1 PHE 9 HA 0.05 -0.11 0.50 -0.75 4.62 4.31 1xy6A1 PHE 9 HB3 0.05 0.00 0.18 -0.04 3.06 3.25 1xy6A1 PHE 9 HD2 0.05 0.01 0.11 -0.04 7.28 7.41 1xy6A1 PHE 9 HE2 0.03 0.02 0.03 -0.04 7.38 7.41 1xy6A1 PHE 9 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 1xy6A1 PHE 9 HB2 0.03 0.07 0.08 -0.04 3.15 3.28 1xy6A1 LYS 10 H 0.04 0.39 0.42 -0.55 8.42 8.72 1xy6A1 LYS 10 HA 0.05 0.03 0.65 -0.75 4.32 4.29 1xy6A1 LYS 10 HB2 -0.04 -0.10 0.10 -0.04 1.87 1.79 1xy6A1 LYS 10 HB3 -0.12 0.05 -0.26 -0.04 1.79 1.42 1xy6A1 LYS 10 HG2 -0.08 0.06 0.03 -0.04 1.46 1.44 1xy6A1 LYS 10 HG3 -0.04 -0.03 -0.24 -0.04 1.46 1.12 1xy6A1 LYS 10 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.50 1xy6A1 LYS 10 HD3 -0.13 -0.08 -0.05 -0.04 1.68 1.38 1xy6A1 LYS 10 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.82 1xy6A1 LYS 10 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.85 1xy6A1 SER 11 H 0.03 0.07 0.08 -0.55 8.46 8.09 1xy6A1 SER 11 HA 0.03 -0.02 0.40 -0.75 4.49 4.14 1xy6A1 SER 11 HB3 0.04 -0.00 0.05 -0.04 3.93 3.97 1xy6A1 SER 11 HB2 0.01 0.08 -0.43 -0.04 3.95 3.57 1xy6A1 CYS 12 H 0.03 0.12 0.04 -0.55 8.50 8.15 1xy6A1 CYS 12 HA 0.04 0.04 0.19 -0.75 4.58 4.10 1xy6A1 CYS 12 HB3 0.08 0.12 -0.31 -0.04 2.97 2.82 1xy6A1 CYS 12 HB2 0.06 -0.01 -0.01 -0.04 2.97 2.98