============================================================================= 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 0.294 -12.439 3.358 -99.200 -91.000 PHE 4 1.000 2.853 -0.399 3.626 -99.200 -91.000 PHE 6 1.000 -2.882 0.100 2.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy5A6 TYR 1 HA 0.01 -0.01 0.15 -0.75 4.56 3.95 1xy5A6 TYR 1 HB2 0.00 0.01 0.14 -0.04 3.06 3.17 1xy5A6 TYR 1 HB3 0.01 -0.02 0.07 -0.04 2.98 2.99 1xy5A6 TYR 1 HD2 -0.00 0.02 -0.14 -0.04 7.15 6.98 1xy5A6 TYR 1 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1xy5A6 CYS 2 H 0.02 0.06 0.10 -0.55 8.50 8.13 1xy5A6 CYS 2 HA 0.07 0.14 0.50 -0.75 4.58 4.53 1xy5A6 CYS 2 HB2 -0.09 -0.02 0.10 -0.04 2.97 2.92 1xy5A6 CYS 2 HB3 -0.25 0.04 0.03 -0.04 2.97 2.75 1xy5A6 LYS 3 H -0.06 1.43 0.14 -0.55 8.42 9.39 1xy5A6 LYS 3 HA -0.01 0.08 0.84 -0.75 4.32 4.48 1xy5A6 LYS 3 HB2 0.03 0.00 0.00 -0.04 1.87 1.86 1xy5A6 LYS 3 HB3 0.07 -0.01 0.01 -0.04 1.79 1.82 1xy5A6 LYS 3 HG2 0.07 0.00 -0.07 -0.04 1.46 1.43 1xy5A6 LYS 3 HG3 0.05 0.18 -0.45 -0.04 1.46 1.20 1xy5A6 LYS 3 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 1xy5A6 LYS 3 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 1xy5A6 LYS 3 HE2 0.00 0.15 -0.05 -0.04 2.99 3.05 1xy5A6 LYS 3 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1xy5A6 PHE 4 H 0.32 0.15 0.05 -0.55 8.34 8.30 1xy5A6 PHE 4 HA 0.23 0.25 0.83 -0.75 4.62 5.18 1xy5A6 PHE 4 HB2 -0.02 0.02 0.09 -0.04 3.15 3.20 1xy5A6 PHE 4 HB3 -0.08 -0.00 0.09 -0.04 3.06 3.04 1xy5A6 PHE 4 HD2 -0.25 -0.00 -0.02 -0.04 7.28 6.97 1xy5A6 PHE 4 HE2 -0.17 0.03 -0.08 -0.04 7.38 7.13 1xy5A6 PHE 4 HZ -0.10 0.00 -0.07 -0.04 7.32 7.11 1xy5A6 THR 8 H 0.10 0.07 0.12 -0.55 8.28 8.02 1xy5A6 THR 8 HA 0.04 -0.00 0.17 -0.75 4.39 3.84 1xy5A6 THR 8 HB 0.06 -0.03 0.18 -0.04 4.32 4.49 1xy5A6 THR 8 HG23 0.02 -0.00 0.04 -0.04 1.22 1.25 1xy5A6 PHE 9 H 0.24 0.05 0.26 -0.55 8.34 8.33 1xy5A6 PHE 9 HA 0.04 0.02 -0.05 -0.75 4.62 3.87 1xy5A6 PHE 9 HB2 0.13 -0.09 0.23 -0.04 3.15 3.37 1xy5A6 PHE 9 HB3 0.06 -0.00 0.15 -0.04 3.06 3.22 1xy5A6 PHE 9 HD2 -0.03 0.04 0.16 -0.04 7.28 7.40 1xy5A6 PHE 9 HE2 -0.12 0.01 0.06 -0.04 7.38 7.29 1xy5A6 PHE 9 HZ -0.08 -0.07 -0.01 -0.04 7.32 7.11 1xy5A6 SER 11 H -0.20 -0.00 0.08 -0.55 8.46 7.80 1xy5A6 SER 11 HA -0.08 -0.06 0.20 -0.75 4.49 3.80 1xy5A6 SER 11 HB2 -0.02 -0.09 0.12 -0.04 3.95 3.92 1xy5A6 SER 11 HB3 -0.05 -0.02 0.09 -0.04 3.93 3.92 1xy5A6 CYS 12 H 0.03 0.11 0.03 -0.55 8.50 8.12 1xy5A6 CYS 12 HA 0.06 0.08 0.16 -0.75 4.58 4.12 1xy5A6 CYS 12 HB2 0.14 -0.00 0.06 -0.04 2.97 3.13 1xy5A6 CYS 12 HB3 0.17 0.12 -0.01 -0.04 2.97 3.21