============================================================================= 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 2.354 -8.434 2.433 -99.200 -91.000 PHE 4 1.000 1.216 3.146 6.251 -99.200 -91.000 PHE 7 1.000 -4.469 -1.482 3.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A8 TYR 1 HA -0.02 -0.34 0.26 -0.75 4.56 3.71 1xy6A8 TYR 1 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 1xy6A8 TYR 1 HD2 0.02 0.02 -0.13 -0.04 7.15 7.01 1xy6A8 TYR 1 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 1xy6A8 TYR 1 HB2 0.02 -0.03 -0.12 -0.04 3.06 2.90 1xy6A8 CYS 2 H 0.04 -0.22 0.15 -0.55 8.50 7.93 1xy6A8 CYS 2 HA -0.02 0.25 0.86 -0.75 4.58 4.91 1xy6A8 CYS 2 HB3 0.02 0.13 -0.07 -0.04 2.97 3.01 1xy6A8 CYS 2 HB2 0.00 -0.05 0.10 -0.04 2.97 2.99 1xy6A8 LYS 3 H 0.02 0.04 -0.06 -0.55 8.42 7.87 1xy6A8 LYS 3 HA 0.11 -0.15 0.18 -0.75 4.32 3.70 1xy6A8 LYS 3 HB3 0.24 -0.04 -0.50 -0.04 1.79 1.46 1xy6A8 LYS 3 HG3 0.12 0.33 0.12 -0.04 1.46 1.99 1xy6A8 LYS 3 HD3 0.07 -0.12 -0.23 -0.04 1.68 1.36 1xy6A8 LYS 3 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.81 1xy6A8 LYS 3 HB2 0.46 -0.07 -0.05 -0.04 1.87 2.17 1xy6A8 LYS 3 HG2 0.07 -0.02 -0.10 -0.04 1.46 1.37 1xy6A8 LYS 3 HD2 -0.53 0.02 -0.20 -0.04 1.69 0.95 1xy6A8 LYS 3 HE2 -0.24 -0.07 -0.03 -0.04 2.99 2.60 1xy6A8 PHE 4 H 0.47 -0.07 0.04 -0.55 8.34 8.23 1xy6A8 PHE 4 HA 0.08 -0.10 0.30 -0.75 4.62 4.15 1xy6A8 PHE 4 HB3 0.05 0.04 0.18 -0.04 3.06 3.29 1xy6A8 PHE 4 HD2 0.09 -0.04 0.01 -0.04 7.28 7.30 1xy6A8 PHE 4 HE2 0.04 -0.01 -0.00 -0.04 7.38 7.36 1xy6A8 PHE 4 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1xy6A8 PHE 4 HB2 0.09 0.20 -0.49 -0.04 3.15 2.91 1xy6A8 GLU 5 H 0.09 0.10 0.11 -0.55 8.60 8.35 1xy6A8 GLU 5 HA 0.05 0.34 0.73 -0.75 4.29 4.66 1xy6A8 GLU 5 HB2 0.01 -0.02 -0.30 -0.04 2.09 1.75 1xy6A8 GLU 5 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 1xy6A8 GLU 5 HG2 0.05 0.06 -0.46 -0.04 2.34 1.96 1xy6A8 GLU 5 HG3 0.04 -0.08 -0.04 -0.04 2.34 2.22 1xy6A8 THR 8 H 0.02 0.24 0.20 -0.55 8.28 8.19 1xy6A8 THR 8 HA 0.06 -0.03 0.23 -0.75 4.39 3.90 1xy6A8 THR 8 HB 0.03 0.03 0.06 -0.04 4.32 4.40 1xy6A8 THR 8 HG23 0.06 0.01 -0.26 -0.04 1.22 0.99 1xy6A8 PHE 9 H 0.30 0.20 0.09 -0.55 8.34 8.37 1xy6A8 PHE 9 HA 0.20 -0.25 0.49 -0.75 4.62 4.31 1xy6A8 PHE 9 HB3 0.09 0.04 0.23 -0.04 3.06 3.37 1xy6A8 PHE 9 HD2 0.05 -0.03 0.06 -0.04 7.28 7.32 1xy6A8 PHE 9 HE2 0.00 0.04 -0.02 -0.04 7.38 7.36 1xy6A8 PHE 9 HZ -0.01 0.03 -0.02 -0.04 7.32 7.29 1xy6A8 PHE 9 HB2 0.19 0.03 0.16 -0.04 3.15 3.49 1xy6A8 LYS 10 H -0.02 0.37 0.45 -0.55 8.42 8.67 1xy6A8 LYS 10 HA -0.30 0.16 0.98 -0.75 4.32 4.41 1xy6A8 LYS 10 HB2 -0.07 0.09 0.02 -0.04 1.87 1.87 1xy6A8 LYS 10 HB3 -0.05 -0.04 -0.13 -0.04 1.79 1.53 1xy6A8 LYS 10 HG2 -0.01 0.09 0.13 -0.04 1.46 1.63 1xy6A8 LYS 10 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 1xy6A8 LYS 10 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 1xy6A8 LYS 10 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1xy6A8 LYS 10 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1xy6A8 LYS 10 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1xy6A8 SER 11 H -0.31 0.18 0.13 -0.55 8.46 7.91 1xy6A8 SER 11 HA -0.09 -0.21 0.58 -0.75 4.49 4.01 1xy6A8 SER 11 HB3 -0.17 0.03 0.08 -0.04 3.93 3.84 1xy6A8 SER 11 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1xy6A8 CYS 12 H -0.01 0.01 0.12 -0.55 8.50 8.07 1xy6A8 CYS 12 HA -0.03 0.27 0.66 -0.75 4.58 4.73 1xy6A8 CYS 12 HB3 -0.02 0.05 0.04 -0.04 2.97 2.99 1xy6A8 CYS 12 HB2 -0.03 0.06 0.04 -0.04 2.97 3.00