============================================================================= 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 6.726 -5.479 -3.517 -99.200 -91.000 PHE 4 1.000 0.931 -2.086 5.396 -99.200 -91.000 PHE 7 1.000 -1.476 1.647 5.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy8A9 TYR 1 HA 0.02 -0.05 0.13 -0.75 4.56 3.91 1xy8A9 TYR 1 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 1xy8A9 TYR 1 HD2 0.00 0.05 -0.24 -0.04 7.15 6.93 1xy8A9 TYR 1 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1xy8A9 TYR 1 HB2 0.03 -0.23 0.01 -0.04 3.06 2.82 1xy8A9 CYS 2 H 0.22 -0.03 0.01 -0.55 8.50 8.16 1xy8A9 CYS 2 HA 0.01 0.33 0.93 -0.75 4.58 5.09 1xy8A9 CYS 2 HB3 -0.22 -0.28 0.15 -0.04 2.97 2.58 1xy8A9 CYS 2 HB2 -0.01 -0.01 0.15 -0.04 2.97 3.06 1xy8A9 LYS 3 H -0.09 -0.01 0.16 -0.55 8.42 7.93 1xy8A9 LYS 3 HA 0.04 0.08 0.23 -0.75 4.32 3.92 1xy8A9 LYS 3 HB3 0.06 0.28 0.36 -0.04 1.79 2.46 1xy8A9 LYS 3 HG3 -0.13 -0.07 -0.15 -0.04 1.46 1.06 1xy8A9 LYS 3 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1xy8A9 LYS 3 HE3 0.00 0.11 -0.03 -0.04 2.99 3.03 1xy8A9 LYS 3 HB2 0.00 0.02 0.17 -0.04 1.87 2.01 1xy8A9 LYS 3 HG2 -0.04 0.01 -0.66 -0.04 1.46 0.72 1xy8A9 LYS 3 HD2 -0.06 -0.05 -0.12 -0.04 1.69 1.42 1xy8A9 LYS 3 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1xy8A9 PHE 4 H 0.11 0.01 0.12 -0.55 8.34 8.03 1xy8A9 PHE 4 HA -0.16 -0.03 0.37 -0.75 4.62 4.05 1xy8A9 PHE 4 HB3 -0.09 0.23 0.03 -0.04 3.06 3.19 1xy8A9 PHE 4 HD2 -1.08 0.01 0.01 -0.04 7.28 6.17 1xy8A9 PHE 4 HE2 -0.54 0.05 -0.02 -0.04 7.38 6.84 1xy8A9 PHE 4 HZ -0.21 0.04 -0.01 -0.04 7.32 7.10 1xy8A9 PHE 4 HB2 -0.09 -0.12 0.19 -0.04 3.15 3.10 1xy8A9 GLU 5 H 0.20 -0.03 -0.05 -0.55 8.60 8.17 1xy8A9 GLU 5 HA 0.10 0.03 0.17 -0.75 4.29 3.84 1xy8A9 GLU 5 HB2 0.10 0.17 -0.74 -0.04 2.09 1.59 1xy8A9 GLU 5 HB3 0.09 -0.06 0.18 -0.04 1.99 2.17 1xy8A9 GLU 5 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 1xy8A9 GLU 5 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 1xy8A9 THR 8 H 0.09 0.02 0.15 -0.55 8.28 7.98 1xy8A9 THR 8 HA 0.10 -0.11 0.28 -0.75 4.39 3.91 1xy8A9 THR 8 HB 0.09 0.05 -0.01 -0.04 4.32 4.41 1xy8A9 THR 8 HG23 0.05 -0.02 0.06 -0.04 1.22 1.27 1xy8A9 PHE 9 H 0.17 -0.02 0.09 -0.55 8.34 8.02 1xy8A9 PHE 9 HA 0.22 0.10 0.38 -0.75 4.62 4.57 1xy8A9 PHE 9 HB3 0.11 -0.05 0.10 -0.04 3.06 3.17 1xy8A9 PHE 9 HD2 0.19 0.33 0.14 -0.04 7.28 7.89 1xy8A9 PHE 9 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 1xy8A9 PHE 9 HZ -0.19 -0.04 0.01 -0.04 7.32 7.06 1xy8A9 PHE 9 HB2 0.10 0.02 -0.47 -0.04 3.15 2.76 1xy8A9 SER 11 H -0.65 0.09 0.01 -0.55 8.46 7.36 1xy8A9 SER 11 HA -0.55 -0.38 0.02 -0.75 4.49 2.83 1xy8A9 SER 11 HB3 -3.54 0.05 -0.23 -0.04 3.93 0.17 1xy8A9 SER 11 HB2 -1.59 -0.13 -0.03 -0.04 3.95 2.16 1xy8A9 CYS 12 H -0.18 0.01 -0.16 -0.55 8.50 7.62 1xy8A9 CYS 12 HA -0.08 0.10 0.14 -0.75 4.58 3.98 1xy8A9 CYS 12 HB3 -0.07 0.04 0.05 -0.04 2.97 2.95 1xy8A9 CYS 12 HB2 -0.12 0.09 -0.22 -0.04 2.97 2.68