============================================================================= 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 -0.126 -12.468 2.885 -99.200 -91.000 PHE 4 1.000 5.271 0.014 0.428 -99.200 -91.000 PHE 6 1.000 -2.163 -0.176 2.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A4 TYR 1 HA -0.01 -0.08 0.24 -0.75 4.56 3.95 1xy5A4 TYR 1 HB2 -0.02 0.03 -0.04 -0.04 3.06 2.99 1xy5A4 TYR 1 HB3 -0.01 -0.02 0.06 -0.04 2.98 2.96 1xy5A4 TYR 1 HD2 -0.00 0.01 0.03 -0.04 7.15 7.15 1xy5A4 TYR 1 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 1xy5A4 CYS 2 H 0.02 0.08 0.13 -0.55 8.50 8.19 1xy5A4 CYS 2 HA 0.03 0.22 0.95 -0.75 4.58 5.02 1xy5A4 CYS 2 HB2 0.01 -0.03 0.05 -0.04 2.97 2.96 1xy5A4 CYS 2 HB3 0.07 0.04 0.04 -0.04 2.97 3.07 1xy5A4 LYS 3 H 0.11 1.40 0.10 -0.55 8.42 9.47 1xy5A4 LYS 3 HA -0.36 0.05 0.74 -0.75 4.32 3.99 1xy5A4 LYS 3 HB2 -0.00 0.03 -0.11 -0.04 1.87 1.74 1xy5A4 LYS 3 HB3 -0.12 0.02 -0.06 -0.04 1.79 1.58 1xy5A4 LYS 3 HG2 -0.29 -0.06 0.06 -0.04 1.46 1.13 1xy5A4 LYS 3 HG3 -0.11 0.20 -0.22 -0.04 1.46 1.29 1xy5A4 LYS 3 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 1xy5A4 LYS 3 HD3 -0.08 -0.04 -0.05 -0.04 1.68 1.47 1xy5A4 LYS 3 HE2 0.06 0.06 -0.29 -0.04 2.99 2.78 1xy5A4 LYS 3 HE3 0.04 -0.03 -0.11 -0.04 2.99 2.85 1xy5A4 PHE 4 H -1.05 0.15 0.05 -0.55 8.34 6.93 1xy5A4 PHE 4 HA -0.32 0.25 0.83 -0.75 4.62 4.62 1xy5A4 PHE 4 HB2 -0.20 -0.00 0.10 -0.04 3.15 3.01 1xy5A4 PHE 4 HB3 -0.47 0.05 -0.03 -0.04 3.06 2.57 1xy5A4 PHE 4 HD2 -0.11 0.01 0.01 -0.04 7.28 7.14 1xy5A4 PHE 4 HE2 -0.04 0.02 0.01 -0.04 7.38 7.32 1xy5A4 PHE 4 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 1xy5A4 THR 8 H 0.11 0.03 0.13 -0.55 8.28 8.01 1xy5A4 THR 8 HA 0.06 -0.00 0.17 -0.75 4.39 3.86 1xy5A4 THR 8 HB 0.08 -0.02 0.15 -0.04 4.32 4.49 1xy5A4 THR 8 HG23 0.04 -0.00 0.06 -0.04 1.22 1.28 1xy5A4 PHE 9 H 0.24 0.02 0.27 -0.55 8.34 8.32 1xy5A4 PHE 9 HA 0.07 0.01 -0.07 -0.75 4.62 3.88 1xy5A4 PHE 9 HB2 0.09 -0.09 0.25 -0.04 3.15 3.35 1xy5A4 PHE 9 HB3 0.04 0.01 0.13 -0.04 3.06 3.20 1xy5A4 PHE 9 HD2 0.05 -0.01 0.14 -0.04 7.28 7.41 1xy5A4 PHE 9 HE2 0.02 0.04 0.06 -0.04 7.38 7.46 1xy5A4 PHE 9 HZ 0.02 -0.12 0.02 -0.04 7.32 7.19 1xy5A4 SER 11 H -0.08 -0.00 0.09 -0.55 8.46 7.92 1xy5A4 SER 11 HA -0.03 -0.06 0.22 -0.75 4.49 3.86 1xy5A4 SER 11 HB2 0.05 -0.08 0.12 -0.04 3.95 4.01 1xy5A4 SER 11 HB3 0.02 -0.03 0.10 -0.04 3.93 3.99 1xy5A4 CYS 12 H 0.01 0.12 0.05 -0.55 8.50 8.13 1xy5A4 CYS 12 HA 0.03 0.07 0.16 -0.75 4.58 4.08 1xy5A4 CYS 12 HB2 -0.14 -0.04 0.12 -0.04 2.97 2.86 1xy5A4 CYS 12 HB3 -0.05 0.20 0.27 -0.04 2.97 3.35