============================================================================= 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 -7.345 -6.738 0.549 -99.200 -91.000 PHE 4 1.000 -0.802 1.289 4.073 -99.200 -91.000 PHE 6 1.000 2.690 4.077 5.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A3 TYR 1 HA -0.00 -0.00 0.14 -0.75 4.56 3.94 1xy4A3 TYR 1 HB2 -0.02 0.02 -0.05 -0.04 3.06 2.96 1xy4A3 TYR 1 HB3 -0.01 0.01 0.06 -0.04 2.98 3.00 1xy4A3 TYR 1 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 1xy4A3 TYR 1 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1xy4A3 CYS 2 H 0.14 0.16 0.08 -0.55 8.50 8.34 1xy4A3 CYS 2 HA 0.09 -0.03 0.85 -0.75 4.58 4.73 1xy4A3 CYS 2 HB2 0.05 0.02 0.18 -0.04 2.97 3.17 1xy4A3 CYS 2 HB3 0.06 0.03 0.03 -0.04 2.97 3.04 1xy4A3 LYS 3 H 0.07 -0.10 0.20 -0.55 8.42 8.05 1xy4A3 LYS 3 HA -0.07 0.33 0.79 -0.75 4.32 4.61 1xy4A3 LYS 3 HB2 -0.27 -0.03 0.01 -0.04 1.87 1.54 1xy4A3 LYS 3 HB3 -0.47 -0.00 -0.08 -0.04 1.79 1.19 1xy4A3 LYS 3 HG2 0.06 0.03 -0.48 -0.04 1.46 1.03 1xy4A3 LYS 3 HG3 0.10 0.10 -0.14 -0.04 1.46 1.47 1xy4A3 LYS 3 HD2 0.00 0.02 -0.06 -0.04 1.69 1.60 1xy4A3 LYS 3 HD3 -0.22 -0.03 -0.05 -0.04 1.68 1.33 1xy4A3 LYS 3 HE2 -0.24 0.03 -0.07 -0.04 2.99 2.66 1xy4A3 LYS 3 HE3 -0.27 0.04 -0.10 -0.04 2.99 2.62 1xy4A3 PHE 5 H -0.24 -0.03 0.02 -0.55 8.34 7.53 1xy4A3 PHE 5 HA -0.03 -0.02 0.08 -0.75 4.62 3.90 1xy4A3 PHE 5 HB2 -0.46 0.04 0.08 -0.04 3.15 2.77 1xy4A3 PHE 5 HB3 -0.18 -0.03 0.06 -0.04 3.06 2.87 1xy4A3 PHE 5 HD2 0.13 0.17 0.33 -0.04 7.28 7.86 1xy4A3 PHE 5 HE2 0.18 -0.02 -0.14 -0.04 7.38 7.36 1xy4A3 PHE 5 HZ 0.14 -0.01 -0.09 -0.04 7.32 7.31 1xy4A3 THR 8 H -0.15 0.17 0.05 -0.55 8.28 7.81 1xy4A3 THR 8 HA -0.16 -0.07 0.20 -0.75 4.39 3.61 1xy4A3 THR 8 HB -0.33 -0.02 0.13 -0.04 4.32 4.06 1xy4A3 THR 8 HG23 -1.58 0.04 0.07 -0.04 1.22 -0.29 1xy4A3 PHE 9 H -0.59 0.03 0.10 -0.55 8.34 7.33 1xy4A3 PHE 9 HA -0.02 0.01 0.34 -0.75 4.62 4.20 1xy4A3 PHE 9 HB2 -0.16 0.13 0.01 -0.04 3.15 3.09 1xy4A3 PHE 9 HB3 -0.11 -0.01 0.14 -0.04 3.06 3.04 1xy4A3 PHE 9 HD2 -0.66 0.04 -0.08 -0.04 7.28 6.55 1xy4A3 PHE 9 HE2 -0.92 0.00 -0.00 -0.04 7.38 6.42 1xy4A3 PHE 9 HZ -0.20 0.00 0.01 -0.04 7.32 7.10 1xy4A3 LYS 10 H 0.17 0.09 0.20 -0.55 8.42 8.33 1xy4A3 LYS 10 HA 0.32 0.37 0.94 -0.75 4.32 5.20 1xy4A3 LYS 10 HB2 0.11 -0.01 0.00 -0.04 1.87 1.93 1xy4A3 LYS 10 HB3 0.12 -0.06 -0.02 -0.04 1.79 1.79 1xy4A3 LYS 10 HG2 0.09 0.07 -0.34 -0.04 1.46 1.24 1xy4A3 LYS 10 HG3 0.07 -0.04 -0.06 -0.04 1.46 1.39 1xy4A3 LYS 10 HD2 0.09 0.00 -0.18 -0.04 1.69 1.56 1xy4A3 LYS 10 HD3 0.05 0.03 -0.13 -0.04 1.68 1.59 1xy4A3 LYS 10 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.91 1xy4A3 LYS 10 HE3 0.06 -0.01 -0.08 -0.04 2.99 2.92 1xy4A3 SER 11 H 0.28 0.45 0.18 -0.55 8.46 8.83 1xy4A3 SER 11 HA 0.22 0.20 0.91 -0.75 4.49 5.06 1xy4A3 SER 11 HB2 0.37 0.05 0.14 -0.04 3.95 4.47 1xy4A3 SER 11 HB3 0.17 -0.02 0.17 -0.04 3.93 4.20 1xy4A3 CYS 12 H 0.11 -0.08 0.26 -0.55 8.50 8.24 1xy4A3 CYS 12 HA 0.07 0.40 0.16 -0.75 4.58 4.46 1xy4A3 CYS 12 HB2 0.07 -0.14 -0.05 -0.04 2.97 2.81 1xy4A3 CYS 12 HB3 0.06 0.15 -0.09 -0.04 2.97 3.05