============================================================================= 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 -7.637 -6.944 -0.169 -99.200 -91.000 PHE 4 1.000 -1.015 1.008 3.729 -99.200 -91.000 PHE 6 1.000 2.215 3.550 5.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A4 TYR 1 HA -0.01 -0.04 0.14 -0.75 4.56 3.90 1xy4A4 TYR 1 HB2 -0.03 -0.02 0.08 -0.04 3.06 3.04 1xy4A4 TYR 1 HB3 -0.02 -0.04 0.08 -0.04 2.98 2.96 1xy4A4 TYR 1 HD2 -0.03 0.04 -0.11 -0.04 7.15 7.00 1xy4A4 TYR 1 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1xy4A4 CYS 2 H 0.13 0.03 0.08 -0.55 8.50 8.19 1xy4A4 CYS 2 HA 0.03 -0.01 0.36 -0.75 4.58 4.20 1xy4A4 CYS 2 HB2 0.03 -0.01 0.16 -0.04 2.97 3.11 1xy4A4 CYS 2 HB3 -0.00 0.01 -0.02 -0.04 2.97 2.92 1xy4A4 LYS 3 H -0.08 0.09 -0.01 -0.55 8.42 7.87 1xy4A4 LYS 3 HA -0.15 0.23 0.62 -0.75 4.32 4.26 1xy4A4 LYS 3 HB2 -0.55 -0.11 -0.13 -0.04 1.87 1.04 1xy4A4 LYS 3 HB3 -0.13 0.16 -0.23 -0.04 1.79 1.56 1xy4A4 LYS 3 HG2 -0.17 0.44 0.08 -0.04 1.46 1.77 1xy4A4 LYS 3 HG3 -0.81 -0.21 0.05 -0.04 1.46 0.45 1xy4A4 LYS 3 HD2 -0.21 -0.10 -0.03 -0.04 1.69 1.31 1xy4A4 LYS 3 HD3 -0.26 -0.06 -0.07 -0.04 1.68 1.25 1xy4A4 LYS 3 HE2 -0.06 0.34 0.08 -0.04 2.99 3.31 1xy4A4 LYS 3 HE3 0.03 -0.11 0.01 -0.04 2.99 2.89 1xy4A4 PHE 5 H -0.47 0.03 0.01 -0.55 8.34 7.35 1xy4A4 PHE 5 HA -0.02 0.00 0.06 -0.75 4.62 3.90 1xy4A4 PHE 5 HB2 -0.50 -0.02 0.12 -0.04 3.15 2.71 1xy4A4 PHE 5 HB3 -0.19 -0.03 0.07 -0.04 3.06 2.87 1xy4A4 PHE 5 HD2 0.09 0.15 -0.02 -0.04 7.28 7.46 1xy4A4 PHE 5 HE2 0.24 -0.06 -0.17 -0.04 7.38 7.35 1xy4A4 PHE 5 HZ 0.14 0.01 -0.03 -0.04 7.32 7.39 1xy4A4 THR 8 H -0.12 0.17 0.04 -0.55 8.28 7.82 1xy4A4 THR 8 HA -0.11 -0.07 0.21 -0.75 4.39 3.66 1xy4A4 THR 8 HB -0.28 -0.01 0.13 -0.04 4.32 4.13 1xy4A4 THR 8 HG23 -1.37 0.04 0.09 -0.04 1.22 -0.06 1xy4A4 PHE 9 H -0.52 0.03 0.10 -0.55 8.34 7.39 1xy4A4 PHE 9 HA 0.06 0.04 0.33 -0.75 4.62 4.29 1xy4A4 PHE 9 HB2 0.03 0.06 0.07 -0.04 3.15 3.28 1xy4A4 PHE 9 HB3 -0.01 -0.00 0.13 -0.04 3.06 3.14 1xy4A4 PHE 9 HD2 -0.07 0.04 -0.16 -0.04 7.28 7.04 1xy4A4 PHE 9 HE2 -1.69 0.02 -0.01 -0.04 7.38 5.65 1xy4A4 PHE 9 HZ -0.47 0.01 0.00 -0.04 7.32 6.82 1xy4A4 LYS 10 H 0.29 0.14 0.19 -0.55 8.42 8.48 1xy4A4 LYS 10 HA 0.28 0.35 0.90 -0.75 4.32 5.10 1xy4A4 LYS 10 HB2 0.12 -0.04 0.08 -0.04 1.87 1.99 1xy4A4 LYS 10 HB3 0.10 -0.08 0.02 -0.04 1.79 1.79 1xy4A4 LYS 10 HG2 0.12 0.14 -0.54 -0.04 1.46 1.14 1xy4A4 LYS 10 HG3 0.07 -0.03 -0.07 -0.04 1.46 1.39 1xy4A4 LYS 10 HD2 0.04 -0.10 -0.05 -0.04 1.69 1.54 1xy4A4 LYS 10 HD3 0.04 0.11 -0.15 -0.04 1.68 1.64 1xy4A4 LYS 10 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1xy4A4 LYS 10 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.88 1xy4A4 SER 11 H 0.16 0.41 0.09 -0.55 8.46 8.57 1xy4A4 SER 11 HA 0.18 0.12 0.83 -0.75 4.49 4.87 1xy4A4 SER 11 HB2 0.43 0.08 0.12 -0.04 3.95 4.54 1xy4A4 SER 11 HB3 0.26 0.05 0.16 -0.04 3.93 4.36 1xy4A4 CYS 12 H 0.08 0.14 -0.16 -0.55 8.50 8.01 1xy4A4 CYS 12 HA 0.03 0.20 0.30 -0.75 4.58 4.36 1xy4A4 CYS 12 HB2 0.04 -0.03 0.03 -0.04 2.97 2.97 1xy4A4 CYS 12 HB3 0.03 0.05 0.03 -0.04 2.97 3.04