============================================================================= 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 -7.729 -7.090 -0.638 -99.200 -91.000 PHE 4 1.000 -0.887 1.534 3.701 -99.200 -91.000 PHE 6 1.000 3.644 0.171 6.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A1 TYR 1 HA -0.02 -0.06 0.15 -0.75 4.56 3.88 1xy4A1 TYR 1 HB2 -0.04 0.02 0.11 -0.04 3.06 3.11 1xy4A1 TYR 1 HB3 -0.03 -0.05 0.09 -0.04 2.98 2.96 1xy4A1 TYR 1 HD2 -0.04 0.06 -0.07 -0.04 7.15 7.06 1xy4A1 TYR 1 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 1xy4A1 CYS 2 H 0.12 0.00 0.10 -0.55 8.50 8.17 1xy4A1 CYS 2 HA 0.01 0.33 0.48 -0.75 4.58 4.65 1xy4A1 CYS 2 HB2 -0.00 0.00 0.00 -0.04 2.97 2.93 1xy4A1 CYS 2 HB3 -0.02 -0.16 0.05 -0.04 2.97 2.80 1xy4A1 LYS 3 H -0.08 0.04 -0.09 -0.55 8.42 7.73 1xy4A1 LYS 3 HA -0.12 0.21 0.41 -0.75 4.32 4.06 1xy4A1 LYS 3 HB2 -0.49 -0.09 -0.15 -0.04 1.87 1.11 1xy4A1 LYS 3 HB3 -0.13 0.22 -0.18 -0.04 1.79 1.66 1xy4A1 LYS 3 HG2 -0.14 0.21 -0.27 -0.04 1.46 1.22 1xy4A1 LYS 3 HG3 -0.53 -0.14 -0.08 -0.04 1.46 0.66 1xy4A1 LYS 3 HD2 -0.42 -0.05 -0.11 -0.04 1.69 1.07 1xy4A1 LYS 3 HD3 -0.38 -0.03 -0.13 -0.04 1.68 1.09 1xy4A1 LYS 3 HE2 -0.06 0.05 -0.11 -0.04 2.99 2.82 1xy4A1 LYS 3 HE3 -0.06 0.15 -0.05 -0.04 2.99 2.98 1xy4A1 PHE 5 H -0.38 0.02 -0.02 -0.55 8.34 7.40 1xy4A1 PHE 5 HA 0.04 0.01 0.06 -0.75 4.62 3.98 1xy4A1 PHE 5 HB2 0.07 -0.06 0.13 -0.04 3.15 3.25 1xy4A1 PHE 5 HB3 0.06 -0.01 0.05 -0.04 3.06 3.13 1xy4A1 PHE 5 HD2 0.07 0.15 0.13 -0.04 7.28 7.58 1xy4A1 PHE 5 HE2 0.06 -0.06 -0.20 -0.04 7.38 7.14 1xy4A1 PHE 5 HZ 0.29 0.01 -0.12 -0.04 7.32 7.47 1xy4A1 THR 8 H 0.15 0.15 0.02 -0.55 8.28 8.06 1xy4A1 THR 8 HA 0.06 -0.06 0.21 -0.75 4.39 3.84 1xy4A1 THR 8 HB 0.05 -0.00 0.13 -0.04 4.32 4.45 1xy4A1 THR 8 HG23 0.04 0.04 0.11 -0.04 1.22 1.37 1xy4A1 PHE 9 H 0.08 0.03 0.11 -0.55 8.34 8.00 1xy4A1 PHE 9 HA -0.03 0.03 0.32 -0.75 4.62 4.19 1xy4A1 PHE 9 HB2 -0.19 -0.00 0.14 -0.04 3.15 3.06 1xy4A1 PHE 9 HB3 -0.54 -0.03 0.05 -0.04 3.06 2.49 1xy4A1 PHE 9 HD2 -0.41 -0.03 -0.06 -0.04 7.28 6.74 1xy4A1 PHE 9 HE2 0.08 -0.06 -0.02 -0.04 7.38 7.34 1xy4A1 PHE 9 HZ 0.04 -0.08 0.09 -0.04 7.32 7.33 1xy4A1 LYS 10 H -1.58 0.16 0.20 -0.55 8.42 6.65 1xy4A1 LYS 10 HA -0.10 0.33 0.94 -0.75 4.32 4.74 1xy4A1 LYS 10 HB2 -0.32 -0.02 0.11 -0.04 1.87 1.60 1xy4A1 LYS 10 HB3 -0.17 -0.12 0.06 -0.04 1.79 1.51 1xy4A1 LYS 10 HG2 -0.09 0.21 -0.53 -0.04 1.46 1.02 1xy4A1 LYS 10 HG3 -0.09 -0.03 -0.06 -0.04 1.46 1.24 1xy4A1 LYS 10 HD2 -0.06 -0.12 -0.00 -0.04 1.69 1.47 1xy4A1 LYS 10 HD3 -0.01 0.12 -0.09 -0.04 1.68 1.66 1xy4A1 LYS 10 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.88 1xy4A1 LYS 10 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1xy4A1 SER 11 H -0.03 0.43 0.16 -0.55 8.46 8.48 1xy4A1 SER 11 HA 0.05 0.18 0.86 -0.75 4.49 4.83 1xy4A1 SER 11 HB2 0.46 0.04 -0.02 -0.04 3.95 4.39 1xy4A1 SER 11 HB3 0.07 0.07 0.17 -0.04 3.93 4.21 1xy4A1 CYS 12 H -0.09 0.11 -0.20 -0.55 8.50 7.77 1xy4A1 CYS 12 HA -0.01 0.07 0.32 -0.75 4.58 4.21 1xy4A1 CYS 12 HB2 -0.04 -0.04 0.07 -0.04 2.97 2.92 1xy4A1 CYS 12 HB3 -0.03 0.05 0.04 -0.04 2.97 3.00