============================================================================= 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 5.041 -1.726 -1.398 -99.200 -91.000 PHE 4 1.000 2.030 -0.243 5.138 -99.200 -91.000 PHE 6 1.000 -3.573 1.723 3.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A10 TYR 1 HA 0.05 -0.17 0.22 -0.75 4.56 3.90 1xy5A10 TYR 1 HB2 0.10 0.09 -0.06 -0.04 3.06 3.15 1xy5A10 TYR 1 HB3 0.06 -0.09 0.05 -0.04 2.98 2.95 1xy5A10 TYR 1 HD2 0.12 0.18 -0.06 -0.04 7.15 7.35 1xy5A10 TYR 1 HE2 0.11 -0.08 0.02 -0.04 6.85 6.86 1xy5A10 CYS 2 H 0.13 -0.02 0.10 -0.55 8.50 8.17 1xy5A10 CYS 2 HA 0.03 0.06 0.41 -0.75 4.58 4.33 1xy5A10 CYS 2 HB2 0.06 0.01 0.10 -0.04 2.97 3.10 1xy5A10 CYS 2 HB3 0.02 -0.14 0.09 -0.04 2.97 2.90 1xy5A10 LYS 3 H 0.00 0.05 -0.11 -0.55 8.42 7.82 1xy5A10 LYS 3 HA -0.15 -0.11 0.35 -0.75 4.32 3.66 1xy5A10 LYS 3 HB2 -0.20 -0.12 -0.32 -0.04 1.87 1.18 1xy5A10 LYS 3 HB3 -0.43 0.21 0.21 -0.04 1.79 1.74 1xy5A10 LYS 3 HG2 -1.05 0.00 -0.02 -0.04 1.46 0.35 1xy5A10 LYS 3 HG3 -2.04 -0.06 0.03 -0.04 1.46 -0.65 1xy5A10 LYS 3 HD2 -0.15 -0.00 0.02 -0.04 1.69 1.51 1xy5A10 LYS 3 HD3 -0.13 -0.03 0.06 -0.04 1.68 1.54 1xy5A10 LYS 3 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 1xy5A10 LYS 3 HE3 -0.11 -0.00 -0.05 -0.04 2.99 2.79 1xy5A10 PHE 4 H -0.04 -0.01 0.05 -0.55 8.34 7.79 1xy5A10 PHE 4 HA 0.11 -0.04 0.26 -0.75 4.62 4.21 1xy5A10 PHE 4 HB2 0.18 0.24 0.10 -0.04 3.15 3.63 1xy5A10 PHE 4 HB3 -0.02 -0.04 0.05 -0.04 3.06 3.01 1xy5A10 PHE 4 HD2 -0.14 0.18 -0.16 -0.04 7.28 7.11 1xy5A10 PHE 4 HE2 -0.07 0.02 -0.04 -0.04 7.38 7.25 1xy5A10 PHE 4 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1xy5A10 THR 8 H 0.11 0.09 0.10 -0.55 8.28 8.03 1xy5A10 THR 8 HA 0.03 -0.02 0.16 -0.75 4.39 3.81 1xy5A10 THR 8 HB 0.04 -0.00 0.13 -0.04 4.32 4.45 1xy5A10 THR 8 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 1xy5A10 PHE 9 H 0.24 0.06 0.24 -0.55 8.34 8.33 1xy5A10 PHE 9 HA 0.07 -0.01 -0.20 -0.75 4.62 3.72 1xy5A10 PHE 9 HB2 0.11 -0.02 0.20 -0.04 3.15 3.40 1xy5A10 PHE 9 HB3 0.05 0.04 0.10 -0.04 3.06 3.20 1xy5A10 PHE 9 HD2 0.01 -0.01 0.07 -0.04 7.28 7.31 1xy5A10 PHE 9 HE2 -0.10 -0.01 -0.00 -0.04 7.38 7.22 1xy5A10 PHE 9 HZ -0.05 0.01 -0.03 -0.04 7.32 7.21 1xy5A10 SER 11 H -0.18 0.01 0.09 -0.55 8.46 7.83 1xy5A10 SER 11 HA -0.05 -0.14 0.25 -0.75 4.49 3.79 1xy5A10 SER 11 HB2 -0.05 -0.08 0.02 -0.04 3.95 3.81 1xy5A10 SER 11 HB3 -0.06 -0.03 0.09 -0.04 3.93 3.89 1xy5A10 CYS 12 H -0.03 0.07 0.05 -0.55 8.50 8.04 1xy5A10 CYS 12 HA -0.01 0.04 0.24 -0.75 4.58 4.09 1xy5A10 CYS 12 HB2 -0.00 -0.02 0.12 -0.04 2.97 3.03 1xy5A10 CYS 12 HB3 -0.01 0.03 0.07 -0.04 2.97 3.01