============================================================================= 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 -7.546 -7.022 -0.862 -99.200 -91.000 PHE 4 1.000 -0.846 1.528 3.957 -99.200 -91.000 PHE 6 1.000 3.902 0.173 6.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A2 TYR 1 HA -0.03 -0.08 0.14 -0.75 4.56 3.84 1xy4A2 TYR 1 HB2 -0.04 -0.01 0.08 -0.04 3.06 3.06 1xy4A2 TYR 1 HB3 -0.03 -0.04 0.08 -0.04 2.98 2.96 1xy4A2 TYR 1 HD2 -0.04 0.05 -0.09 -0.04 7.15 7.02 1xy4A2 TYR 1 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 1xy4A2 CYS 2 H 0.12 0.05 0.09 -0.55 8.50 8.21 1xy4A2 CYS 2 HA 0.01 -0.06 0.35 -0.75 4.58 4.13 1xy4A2 CYS 2 HB2 0.02 -0.00 0.15 -0.04 2.97 3.10 1xy4A2 CYS 2 HB3 -0.00 0.03 -0.04 -0.04 2.97 2.92 1xy4A2 LYS 3 H -0.05 0.03 0.01 -0.55 8.42 7.86 1xy4A2 LYS 3 HA -0.07 0.20 0.48 -0.75 4.32 4.19 1xy4A2 LYS 3 HB2 -0.34 -0.09 -0.12 -0.04 1.87 1.28 1xy4A2 LYS 3 HB3 -0.06 0.18 -0.22 -0.04 1.79 1.65 1xy4A2 LYS 3 HG2 -0.12 0.39 -0.06 -0.04 1.46 1.63 1xy4A2 LYS 3 HG3 -0.39 -0.19 0.00 -0.04 1.46 0.84 1xy4A2 LYS 3 HD2 -0.20 0.01 -0.08 -0.04 1.69 1.38 1xy4A2 LYS 3 HD3 -0.18 0.09 -0.01 -0.04 1.68 1.54 1xy4A2 LYS 3 HE2 -0.42 -0.00 -0.05 -0.04 2.99 2.48 1xy4A2 LYS 3 HE3 -1.54 -0.10 -0.19 -0.04 2.99 1.12 1xy4A2 PHE 5 H -0.25 0.01 -0.02 -0.55 8.34 7.53 1xy4A2 PHE 5 HA 0.04 0.00 0.05 -0.75 4.62 3.96 1xy4A2 PHE 5 HB2 0.07 -0.06 0.10 -0.04 3.15 3.22 1xy4A2 PHE 5 HB3 0.06 -0.02 0.06 -0.04 3.06 3.11 1xy4A2 PHE 5 HD2 0.05 0.14 0.10 -0.04 7.28 7.53 1xy4A2 PHE 5 HE2 0.02 -0.08 -0.20 -0.04 7.38 7.08 1xy4A2 PHE 5 HZ 0.23 0.01 -0.10 -0.04 7.32 7.42 1xy4A2 THR 8 H 0.14 0.15 0.02 -0.55 8.28 8.05 1xy4A2 THR 8 HA 0.06 -0.07 0.21 -0.75 4.39 3.83 1xy4A2 THR 8 HB 0.05 -0.01 0.12 -0.04 4.32 4.45 1xy4A2 THR 8 HG23 0.05 0.04 0.10 -0.04 1.22 1.37 1xy4A2 PHE 9 H 0.08 0.02 0.10 -0.55 8.34 7.99 1xy4A2 PHE 9 HA -0.04 0.03 0.31 -0.75 4.62 4.17 1xy4A2 PHE 9 HB2 -0.19 -0.02 0.14 -0.04 3.15 3.04 1xy4A2 PHE 9 HB3 -0.55 -0.03 0.04 -0.04 3.06 2.48 1xy4A2 PHE 9 HD2 -0.47 -0.04 -0.04 -0.04 7.28 6.69 1xy4A2 PHE 9 HE2 0.03 -0.06 0.01 -0.04 7.38 7.32 1xy4A2 PHE 9 HZ 0.02 -0.08 0.11 -0.04 7.32 7.32 1xy4A2 LYS 10 H -1.71 0.16 0.21 -0.55 8.42 6.53 1xy4A2 LYS 10 HA -0.03 0.35 0.84 -0.75 4.32 4.73 1xy4A2 LYS 10 HB2 -0.29 -0.03 0.05 -0.04 1.87 1.56 1xy4A2 LYS 10 HB3 -0.18 -0.11 0.02 -0.04 1.79 1.47 1xy4A2 LYS 10 HG2 -0.05 -0.08 -0.04 -0.04 1.46 1.24 1xy4A2 LYS 10 HG3 -0.02 0.24 -0.16 -0.04 1.46 1.49 1xy4A2 LYS 10 HD2 -0.03 0.31 -0.21 -0.04 1.69 1.73 1xy4A2 LYS 10 HD3 -0.08 -0.09 -0.09 -0.04 1.68 1.38 1xy4A2 LYS 10 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1xy4A2 LYS 10 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1xy4A2 SER 11 H -0.02 0.30 0.10 -0.55 8.46 8.30 1xy4A2 SER 11 HA -0.00 0.14 0.73 -0.75 4.49 4.61 1xy4A2 SER 11 HB2 0.44 0.01 -0.01 -0.04 3.95 4.35 1xy4A2 SER 11 HB3 0.14 0.04 0.21 -0.04 3.93 4.28 1xy4A2 CYS 12 H -0.06 0.07 -0.11 -0.55 8.50 7.86 1xy4A2 CYS 12 HA -0.01 0.20 0.20 -0.75 4.58 4.22 1xy4A2 CYS 12 HB2 -0.03 -0.04 0.06 -0.04 2.97 2.92 1xy4A2 CYS 12 HB3 -0.01 0.05 0.04 -0.04 2.97 3.01