============================================================================= 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 5.808 -7.155 7.204 -99.200 -91.000 PHE 4 1.000 3.616 1.537 1.999 -99.200 -91.000 PHE 6 1.000 -3.279 -0.834 2.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A5 TYR 1 HA 0.00 -0.16 0.21 -0.75 4.56 3.86 1xy5A5 TYR 1 HB2 0.01 -0.03 -0.00 -0.04 3.06 2.99 1xy5A5 TYR 1 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 1xy5A5 TYR 1 HD2 -0.00 -0.02 0.04 -0.04 7.15 7.12 1xy5A5 TYR 1 HE2 -0.01 -0.02 0.03 -0.04 6.85 6.82 1xy5A5 CYS 2 H 0.04 -0.01 0.03 -0.55 8.50 8.01 1xy5A5 CYS 2 HA 0.08 -0.12 0.33 -0.75 4.58 4.12 1xy5A5 CYS 2 HB2 0.05 0.18 0.12 -0.04 2.97 3.28 1xy5A5 CYS 2 HB3 0.20 -0.01 -0.03 -0.04 2.97 3.09 1xy5A5 LYS 3 H 0.07 0.11 -0.05 -0.55 8.42 7.99 1xy5A5 LYS 3 HA -0.38 0.12 0.61 -0.75 4.32 3.92 1xy5A5 LYS 3 HB2 -0.18 0.13 -0.29 -0.04 1.87 1.49 1xy5A5 LYS 3 HB3 -0.09 -0.08 0.04 -0.04 1.79 1.62 1xy5A5 LYS 3 HG2 -0.26 0.16 -0.15 -0.04 1.46 1.16 1xy5A5 LYS 3 HG3 -0.26 0.02 0.00 -0.04 1.46 1.18 1xy5A5 LYS 3 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.49 1xy5A5 LYS 3 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 1xy5A5 LYS 3 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1xy5A5 LYS 3 HE3 -0.05 0.02 -0.10 -0.04 2.99 2.82 1xy5A5 PHE 4 H -0.66 0.16 -0.01 -0.55 8.34 7.27 1xy5A5 PHE 4 HA 0.34 0.12 0.47 -0.75 4.62 4.80 1xy5A5 PHE 4 HB2 0.14 -0.03 0.06 -0.04 3.15 3.27 1xy5A5 PHE 4 HB3 0.11 0.06 0.06 -0.04 3.06 3.24 1xy5A5 PHE 4 HD2 -0.05 0.01 -0.00 -0.04 7.28 7.20 1xy5A5 PHE 4 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.33 1xy5A5 PHE 4 HZ -0.03 0.02 -0.00 -0.04 7.32 7.27 1xy5A5 THR 8 H 0.09 0.03 0.13 -0.55 8.28 7.98 1xy5A5 THR 8 HA 0.05 0.01 0.17 -0.75 4.39 3.87 1xy5A5 THR 8 HB 0.04 -0.02 -0.03 -0.04 4.32 4.27 1xy5A5 THR 8 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1xy5A5 PHE 9 H 0.22 0.05 0.25 -0.55 8.34 8.31 1xy5A5 PHE 9 HA 0.09 0.01 0.32 -0.75 4.62 4.29 1xy5A5 PHE 9 HB2 0.13 -0.07 0.17 -0.04 3.15 3.35 1xy5A5 PHE 9 HB3 0.04 0.02 0.12 -0.04 3.06 3.20 1xy5A5 PHE 9 HD2 0.10 -0.08 -0.07 -0.04 7.28 7.18 1xy5A5 PHE 9 HE2 0.05 -0.10 -0.16 -0.04 7.38 7.12 1xy5A5 PHE 9 HZ 0.05 0.34 0.03 -0.04 7.32 7.70 1xy5A5 SER 11 H -0.85 0.30 0.18 -0.55 8.46 7.54 1xy5A5 SER 11 HA -0.16 -0.05 0.22 -0.75 4.49 3.74 1xy5A5 SER 11 HB2 -0.06 -0.17 0.13 -0.04 3.95 3.81 1xy5A5 SER 11 HB3 -0.11 0.02 0.12 -0.04 3.93 3.93 1xy5A5 CYS 12 H -0.00 0.11 0.03 -0.55 8.50 8.09 1xy5A5 CYS 12 HA 0.08 0.06 0.20 -0.75 4.58 4.17 1xy5A5 CYS 12 HB2 0.17 -0.11 0.00 -0.04 2.97 2.99 1xy5A5 CYS 12 HB3 0.46 0.12 -0.24 -0.04 2.97 3.27