============================================================================= 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 2.513 -7.402 8.189 -99.200 -91.000 PHE 4 1.000 3.871 0.603 2.291 -99.200 -91.000 PHE 6 1.000 -3.071 -0.887 2.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A9 TYR 1 HA 0.00 -0.07 0.18 -0.75 4.56 3.92 1xy5A9 TYR 1 HB2 0.02 -0.11 0.07 -0.04 3.06 2.99 1xy5A9 TYR 1 HB3 0.01 -0.01 0.06 -0.04 2.98 3.00 1xy5A9 TYR 1 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.08 1xy5A9 TYR 1 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1xy5A9 CYS 2 H 0.11 -0.02 0.05 -0.55 8.50 8.08 1xy5A9 CYS 2 HA 0.07 -0.07 0.33 -0.75 4.58 4.15 1xy5A9 CYS 2 HB2 -0.42 0.31 0.04 -0.04 2.97 2.87 1xy5A9 CYS 2 HB3 -0.11 -0.04 0.02 -0.04 2.97 2.80 1xy5A9 LYS 3 H 0.13 0.20 0.03 -0.55 8.42 8.23 1xy5A9 LYS 3 HA -0.43 0.13 0.57 -0.75 4.32 3.83 1xy5A9 LYS 3 HB2 -0.02 -0.10 -0.18 -0.04 1.87 1.53 1xy5A9 LYS 3 HB3 -0.07 0.00 -0.05 -0.04 1.79 1.63 1xy5A9 LYS 3 HG2 -0.17 -0.03 0.02 -0.04 1.46 1.24 1xy5A9 LYS 3 HG3 -0.21 0.33 0.22 -0.04 1.46 1.76 1xy5A9 LYS 3 HD2 -0.07 0.00 -0.06 -0.04 1.69 1.53 1xy5A9 LYS 3 HD3 -0.04 -0.02 -0.22 -0.04 1.68 1.35 1xy5A9 LYS 3 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1xy5A9 LYS 3 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.86 1xy5A9 PHE 4 H -1.13 0.23 0.04 -0.55 8.34 6.93 1xy5A9 PHE 4 HA 0.29 0.21 0.92 -0.75 4.62 5.28 1xy5A9 PHE 4 HB2 -0.03 0.00 0.06 -0.04 3.15 3.14 1xy5A9 PHE 4 HB3 -0.31 0.06 0.00 -0.04 3.06 2.77 1xy5A9 PHE 4 HD2 -0.19 -0.01 -0.04 -0.04 7.28 7.00 1xy5A9 PHE 4 HE2 -0.12 0.04 -0.02 -0.04 7.38 7.24 1xy5A9 PHE 4 HZ -0.09 0.03 -0.00 -0.04 7.32 7.22 1xy5A9 THR 8 H 0.10 0.07 0.11 -0.55 8.28 8.01 1xy5A9 THR 8 HA 0.04 0.00 0.18 -0.75 4.39 3.86 1xy5A9 THR 8 HB 0.05 -0.04 0.01 -0.04 4.32 4.30 1xy5A9 THR 8 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 1xy5A9 PHE 9 H 0.24 0.05 0.28 -0.55 8.34 8.36 1xy5A9 PHE 9 HA 0.08 -0.00 0.36 -0.75 4.62 4.30 1xy5A9 PHE 9 HB2 0.13 -0.10 0.21 -0.04 3.15 3.35 1xy5A9 PHE 9 HB3 0.05 0.00 0.14 -0.04 3.06 3.21 1xy5A9 PHE 9 HD2 0.06 0.07 0.09 -0.04 7.28 7.46 1xy5A9 PHE 9 HE2 0.04 -0.14 -0.07 -0.04 7.38 7.17 1xy5A9 PHE 9 HZ 0.04 -0.06 0.13 -0.04 7.32 7.40 1xy5A9 SER 11 H -0.22 0.01 0.10 -0.55 8.46 7.80 1xy5A9 SER 11 HA -0.06 -0.05 0.21 -0.75 4.49 3.83 1xy5A9 SER 11 HB2 0.02 -0.12 0.14 -0.04 3.95 3.96 1xy5A9 SER 11 HB3 -0.02 0.01 0.10 -0.04 3.93 3.99 1xy5A9 CYS 12 H 0.08 0.05 0.04 -0.55 8.50 8.12 1xy5A9 CYS 12 HA 0.16 0.05 0.21 -0.75 4.58 4.24 1xy5A9 CYS 12 HB2 0.22 -0.11 -0.00 -0.04 2.97 3.03 1xy5A9 CYS 12 HB3 0.60 0.23 -0.13 -0.04 2.97 3.63