============================================================================= 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 5.445 -9.292 3.519 -99.200 -91.000 PHE 4 1.000 3.812 0.385 1.590 -99.200 -91.000 PHE 6 1.000 -3.888 -0.782 2.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A1 TYR 1 HA 0.02 -0.05 0.18 -0.75 4.56 3.95 1xy5A1 TYR 1 HB2 -0.01 0.02 -0.02 -0.04 3.06 3.00 1xy5A1 TYR 1 HB3 0.00 -0.01 0.04 -0.04 2.98 2.97 1xy5A1 TYR 1 HD2 -0.02 -0.01 -0.32 -0.04 7.15 6.76 1xy5A1 TYR 1 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1xy5A1 CYS 2 H 0.19 0.18 0.11 -0.55 8.50 8.44 1xy5A1 CYS 2 HA 0.18 0.16 0.96 -0.75 4.58 5.12 1xy5A1 CYS 2 HB2 0.18 -0.02 0.00 -0.04 2.97 3.09 1xy5A1 CYS 2 HB3 0.26 0.08 -0.03 -0.04 2.97 3.24 1xy5A1 LYS 3 H 0.12 0.08 0.09 -0.55 8.42 8.15 1xy5A1 LYS 3 HA -0.38 0.17 0.75 -0.75 4.32 4.10 1xy5A1 LYS 3 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1xy5A1 LYS 3 HB3 -0.06 0.03 -0.02 -0.04 1.79 1.69 1xy5A1 LYS 3 HG2 -0.16 0.03 0.02 -0.04 1.46 1.31 1xy5A1 LYS 3 HG3 -0.21 0.05 -0.07 -0.04 1.46 1.18 1xy5A1 LYS 3 HD2 -0.08 0.03 -0.04 -0.04 1.69 1.55 1xy5A1 LYS 3 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1xy5A1 LYS 3 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xy5A1 LYS 3 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.91 1xy5A1 PHE 4 H -0.53 0.31 0.09 -0.55 8.34 7.65 1xy5A1 PHE 4 HA 0.28 0.13 0.57 -0.75 4.62 4.85 1xy5A1 PHE 4 HB2 0.15 -0.03 0.07 -0.04 3.15 3.31 1xy5A1 PHE 4 HB3 0.25 0.13 -0.16 -0.04 3.06 3.24 1xy5A1 PHE 4 HD2 0.05 0.01 -0.09 -0.04 7.28 7.21 1xy5A1 PHE 4 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1xy5A1 PHE 4 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1xy5A1 THR 8 H 0.11 0.02 0.13 -0.55 8.28 7.99 1xy5A1 THR 8 HA 0.07 0.01 0.17 -0.75 4.39 3.89 1xy5A1 THR 8 HB 0.06 -0.05 0.02 -0.04 4.32 4.31 1xy5A1 THR 8 HG23 0.02 -0.00 0.04 -0.04 1.22 1.24 1xy5A1 PHE 9 H 0.25 0.02 0.27 -0.55 8.34 8.33 1xy5A1 PHE 9 HA 0.09 -0.03 0.30 -0.75 4.62 4.23 1xy5A1 PHE 9 HB2 0.14 -0.07 0.22 -0.04 3.15 3.40 1xy5A1 PHE 9 HB3 0.06 0.01 0.13 -0.04 3.06 3.21 1xy5A1 PHE 9 HD2 0.11 0.02 0.06 -0.04 7.28 7.43 1xy5A1 PHE 9 HE2 0.06 -0.04 -0.09 -0.04 7.38 7.27 1xy5A1 PHE 9 HZ 0.04 0.18 0.10 -0.04 7.32 7.60 1xy5A1 SER 11 H -1.57 0.18 0.17 -0.55 8.46 6.70 1xy5A1 SER 11 HA -0.18 -0.06 0.21 -0.75 4.49 3.71 1xy5A1 SER 11 HB2 -0.05 -0.10 0.14 -0.04 3.95 3.89 1xy5A1 SER 11 HB3 -0.13 -0.03 0.05 -0.04 3.93 3.78 1xy5A1 CYS 12 H 0.02 0.06 0.07 -0.55 8.50 8.10 1xy5A1 CYS 12 HA 0.07 0.08 0.25 -0.75 4.58 4.23 1xy5A1 CYS 12 HB2 0.18 -0.16 0.07 -0.04 2.97 3.02 1xy5A1 CYS 12 HB3 0.38 0.22 -0.08 -0.04 2.97 3.45