============================================================================= 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 6.263 -7.975 6.436 -99.200 -91.000 PHE 4 1.000 4.871 0.161 1.318 -99.200 -91.000 PHE 6 1.000 -2.811 -0.275 2.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A2 TYR 1 HA 0.00 -0.17 0.24 -0.75 4.56 3.88 1xy5A2 TYR 1 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.97 1xy5A2 TYR 1 HB3 0.00 -0.04 0.06 -0.04 2.98 2.97 1xy5A2 TYR 1 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 1xy5A2 TYR 1 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1xy5A2 CYS 2 H 0.08 -0.05 0.07 -0.55 8.50 8.05 1xy5A2 CYS 2 HA 0.09 -0.32 0.38 -0.75 4.58 3.98 1xy5A2 CYS 2 HB2 0.18 0.04 -0.39 -0.04 2.97 2.76 1xy5A2 CYS 2 HB3 0.09 0.04 0.05 -0.04 2.97 3.11 1xy5A2 LYS 3 H 0.13 0.24 0.16 -0.55 8.42 8.40 1xy5A2 LYS 3 HA -0.40 0.14 0.50 -0.75 4.32 3.80 1xy5A2 LYS 3 HB2 -0.12 0.06 -0.43 -0.04 1.87 1.34 1xy5A2 LYS 3 HB3 -0.05 -0.06 -0.12 -0.04 1.79 1.51 1xy5A2 LYS 3 HG2 -0.30 0.06 0.04 -0.04 1.46 1.21 1xy5A2 LYS 3 HG3 -0.43 0.06 0.13 -0.04 1.46 1.18 1xy5A2 LYS 3 HD2 -0.16 -0.01 -0.01 -0.04 1.69 1.47 1xy5A2 LYS 3 HD3 -0.16 0.04 -0.03 -0.04 1.68 1.49 1xy5A2 LYS 3 HE2 -0.06 -0.05 -0.11 -0.04 2.99 2.73 1xy5A2 LYS 3 HE3 -0.06 -0.01 -0.08 -0.04 2.99 2.80 1xy5A2 PHE 4 H -0.92 0.25 0.06 -0.55 8.34 7.18 1xy5A2 PHE 4 HA 0.20 0.22 0.82 -0.75 4.62 5.10 1xy5A2 PHE 4 HB2 -0.10 -0.01 0.10 -0.04 3.15 3.10 1xy5A2 PHE 4 HB3 -0.35 0.10 -0.06 -0.04 3.06 2.71 1xy5A2 PHE 4 HD2 -0.10 0.02 -0.04 -0.04 7.28 7.12 1xy5A2 PHE 4 HE2 -0.06 0.03 -0.01 -0.04 7.38 7.30 1xy5A2 PHE 4 HZ -0.05 0.02 0.00 -0.04 7.32 7.24 1xy5A2 THR 8 H 0.10 0.08 0.11 -0.55 8.28 8.02 1xy5A2 THR 8 HA 0.05 0.00 0.17 -0.75 4.39 3.85 1xy5A2 THR 8 HB 0.06 -0.03 0.05 -0.04 4.32 4.37 1xy5A2 THR 8 HG23 0.02 -0.00 0.05 -0.04 1.22 1.25 1xy5A2 PHE 9 H 0.24 0.08 0.25 -0.55 8.34 8.35 1xy5A2 PHE 9 HA 0.07 -0.02 0.14 -0.75 4.62 4.05 1xy5A2 PHE 9 HB2 0.09 -0.06 0.25 -0.04 3.15 3.38 1xy5A2 PHE 9 HB3 0.04 -0.00 0.15 -0.04 3.06 3.21 1xy5A2 PHE 9 HD2 0.05 -0.06 0.17 -0.04 7.28 7.40 1xy5A2 PHE 9 HE2 0.04 -0.06 0.11 -0.04 7.38 7.44 1xy5A2 PHE 9 HZ 0.05 -0.03 0.04 -0.04 7.32 7.34 1xy5A2 SER 11 H -0.19 0.03 0.08 -0.55 8.46 7.84 1xy5A2 SER 11 HA -0.08 -0.02 0.21 -0.75 4.49 3.85 1xy5A2 SER 11 HB2 0.00 -0.15 0.11 -0.04 3.95 3.87 1xy5A2 SER 11 HB3 -0.03 0.02 0.09 -0.04 3.93 3.97 1xy5A2 CYS 12 H 0.04 0.13 0.04 -0.55 8.50 8.16 1xy5A2 CYS 12 HA 0.16 0.11 0.18 -0.75 4.58 4.27 1xy5A2 CYS 12 HB2 0.07 0.03 0.13 -0.04 2.97 3.15 1xy5A2 CYS 12 HB3 0.08 -0.02 0.13 -0.04 2.97 3.12