============================================================================= 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 6.901 -7.482 3.987 -99.200 -91.000 PHE 4 1.000 2.014 -0.089 3.714 -99.200 -91.000 PHE 6 1.000 -2.984 -0.845 2.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A8 TYR 1 HA -0.02 -0.07 0.14 -0.75 4.56 3.85 1xy5A8 TYR 1 HB2 -0.02 -0.00 0.18 -0.04 3.06 3.18 1xy5A8 TYR 1 HB3 -0.01 -0.04 0.08 -0.04 2.98 2.97 1xy5A8 TYR 1 HD2 -0.03 0.09 -0.04 -0.04 7.15 7.13 1xy5A8 TYR 1 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 1xy5A8 CYS 2 H -0.11 0.07 0.03 -0.55 8.50 7.95 1xy5A8 CYS 2 HA -0.09 -0.12 0.37 -0.75 4.58 3.98 1xy5A8 CYS 2 HB2 -0.11 0.25 0.23 -0.04 2.97 3.31 1xy5A8 CYS 2 HB3 -0.19 -0.02 -0.02 -0.04 2.97 2.71 1xy5A8 LYS 3 H -0.19 0.18 0.11 -0.55 8.42 7.96 1xy5A8 LYS 3 HA -0.46 0.19 0.72 -0.75 4.32 4.01 1xy5A8 LYS 3 HB2 -0.07 0.05 0.04 -0.04 1.87 1.85 1xy5A8 LYS 3 HB3 -0.18 0.07 -0.25 -0.04 1.79 1.38 1xy5A8 LYS 3 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.33 1xy5A8 LYS 3 HG3 -0.03 0.04 -0.11 -0.04 1.46 1.32 1xy5A8 LYS 3 HD2 -0.14 -0.03 -0.10 -0.04 1.69 1.38 1xy5A8 LYS 3 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 1xy5A8 LYS 3 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1xy5A8 LYS 3 HE3 -0.09 0.04 -0.05 -0.04 2.99 2.85 1xy5A8 PHE 4 H 0.01 0.21 0.04 -0.55 8.34 8.05 1xy5A8 PHE 4 HA 0.27 0.23 0.85 -0.75 4.62 5.21 1xy5A8 PHE 4 HB2 -0.03 0.03 0.07 -0.04 3.15 3.18 1xy5A8 PHE 4 HB3 -0.07 0.00 0.06 -0.04 3.06 3.01 1xy5A8 PHE 4 HD2 -0.57 0.01 -0.04 -0.04 7.28 6.65 1xy5A8 PHE 4 HE2 -0.27 0.04 -0.07 -0.04 7.38 7.04 1xy5A8 PHE 4 HZ -0.13 0.05 -0.08 -0.04 7.32 7.12 1xy5A8 THR 8 H 0.12 0.03 0.13 -0.55 8.28 8.01 1xy5A8 THR 8 HA 0.05 0.01 0.18 -0.75 4.39 3.87 1xy5A8 THR 8 HB 0.05 -0.03 -0.02 -0.04 4.32 4.28 1xy5A8 THR 8 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1xy5A8 PHE 9 H 0.26 0.04 0.30 -0.55 8.34 8.39 1xy5A8 PHE 9 HA 0.07 0.02 0.28 -0.75 4.62 4.24 1xy5A8 PHE 9 HB2 0.25 -0.11 0.23 -0.04 3.15 3.49 1xy5A8 PHE 9 HB3 0.13 0.02 0.14 -0.04 3.06 3.31 1xy5A8 PHE 9 HD2 0.06 0.03 0.07 -0.04 7.28 7.40 1xy5A8 PHE 9 HE2 -0.03 -0.10 -0.19 -0.04 7.38 7.02 1xy5A8 PHE 9 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 1xy5A8 SER 11 H -1.12 0.28 0.22 -0.55 8.46 7.29 1xy5A8 SER 11 HA -0.12 -0.07 0.25 -0.75 4.49 3.79 1xy5A8 SER 11 HB2 -0.01 -0.12 0.17 -0.04 3.95 3.95 1xy5A8 SER 11 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.02 1xy5A8 CYS 12 H 0.01 0.06 0.07 -0.55 8.50 8.09 1xy5A8 CYS 12 HA 0.04 0.05 0.22 -0.75 4.58 4.13 1xy5A8 CYS 12 HB2 0.05 -0.14 0.00 -0.04 2.97 2.85 1xy5A8 CYS 12 HB3 0.36 0.18 -0.16 -0.04 2.97 3.31