============================================================================= 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 -7.943 -6.446 -0.469 -99.200 -91.000 PHE 4 1.000 -0.846 1.328 3.722 -99.200 -91.000 PHE 6 1.000 2.511 3.841 5.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A9 TYR 1 HA -0.00 -0.06 0.14 -0.75 4.56 3.88 1xy4A9 TYR 1 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 1xy4A9 TYR 1 HB3 -0.01 -0.04 0.08 -0.04 2.98 2.97 1xy4A9 TYR 1 HD2 -0.03 0.04 -0.10 -0.04 7.15 7.03 1xy4A9 TYR 1 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 1xy4A9 CYS 2 H 0.16 0.03 0.08 -0.55 8.50 8.22 1xy4A9 CYS 2 HA 0.08 -0.05 0.34 -0.75 4.58 4.20 1xy4A9 CYS 2 HB2 0.05 0.01 0.15 -0.04 2.97 3.13 1xy4A9 CYS 2 HB3 0.05 0.01 -0.04 -0.04 2.97 2.95 1xy4A9 LYS 3 H 0.08 0.08 0.03 -0.55 8.42 8.05 1xy4A9 LYS 3 HA -0.01 0.19 0.48 -0.75 4.32 4.22 1xy4A9 LYS 3 HB2 -0.32 -0.11 -0.09 -0.04 1.87 1.30 1xy4A9 LYS 3 HB3 -0.04 0.19 -0.23 -0.04 1.79 1.66 1xy4A9 LYS 3 HG2 -0.06 0.41 -0.07 -0.04 1.46 1.70 1xy4A9 LYS 3 HG3 -0.32 -0.18 -0.07 -0.04 1.46 0.85 1xy4A9 LYS 3 HD2 -0.79 -0.10 -0.09 -0.04 1.69 0.67 1xy4A9 LYS 3 HD3 -0.30 -0.04 -0.09 -0.04 1.68 1.21 1xy4A9 LYS 3 HE2 -0.16 0.09 -0.02 -0.04 2.99 2.86 1xy4A9 LYS 3 HE3 -0.07 0.19 0.04 -0.04 2.99 3.11 1xy4A9 PHE 5 H -0.16 0.03 0.00 -0.55 8.34 7.66 1xy4A9 PHE 5 HA -0.04 0.01 0.07 -0.75 4.62 3.91 1xy4A9 PHE 5 HB2 -0.46 -0.04 0.14 -0.04 3.15 2.74 1xy4A9 PHE 5 HB3 -0.19 -0.03 0.08 -0.04 3.06 2.88 1xy4A9 PHE 5 HD2 0.06 0.06 0.58 -0.04 7.28 7.93 1xy4A9 PHE 5 HE2 0.19 -0.06 -0.05 -0.04 7.38 7.42 1xy4A9 PHE 5 HZ 0.15 0.02 -0.06 -0.04 7.32 7.39 1xy4A9 THR 8 H -0.13 0.16 -0.00 -0.55 8.28 7.75 1xy4A9 THR 8 HA -0.13 -0.06 0.19 -0.75 4.39 3.63 1xy4A9 THR 8 HB -0.29 -0.01 0.12 -0.04 4.32 4.11 1xy4A9 THR 8 HG23 -1.43 0.06 0.11 -0.04 1.22 -0.08 1xy4A9 PHE 9 H -0.70 0.05 0.11 -0.55 8.34 7.24 1xy4A9 PHE 9 HA -0.04 0.02 0.39 -0.75 4.62 4.24 1xy4A9 PHE 9 HB2 -0.18 0.12 0.01 -0.04 3.15 3.06 1xy4A9 PHE 9 HB3 -0.13 -0.01 0.13 -0.04 3.06 3.01 1xy4A9 PHE 9 HD2 -0.66 0.04 -0.10 -0.04 7.28 6.53 1xy4A9 PHE 9 HE2 -1.03 0.01 0.01 -0.04 7.38 6.33 1xy4A9 PHE 9 HZ -0.22 0.01 0.02 -0.04 7.32 7.08 1xy4A9 LYS 10 H 0.15 0.07 0.20 -0.55 8.42 8.29 1xy4A9 LYS 10 HA 0.33 0.38 0.86 -0.75 4.32 5.14 1xy4A9 LYS 10 HB2 0.10 -0.03 0.13 -0.04 1.87 2.03 1xy4A9 LYS 10 HB3 0.13 -0.12 0.04 -0.04 1.79 1.80 1xy4A9 LYS 10 HG2 0.09 -0.06 -0.03 -0.04 1.46 1.41 1xy4A9 LYS 10 HG3 0.13 0.15 -0.21 -0.04 1.46 1.49 1xy4A9 LYS 10 HD2 0.06 0.21 -0.08 -0.04 1.69 1.83 1xy4A9 LYS 10 HD3 0.06 -0.07 0.01 -0.04 1.68 1.65 1xy4A9 LYS 10 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xy4A9 LYS 10 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.92 1xy4A9 SER 11 H 0.37 0.48 0.14 -0.55 8.46 8.90 1xy4A9 SER 11 HA 0.19 0.12 0.78 -0.75 4.49 4.83 1xy4A9 SER 11 HB2 0.60 -0.03 -0.13 -0.04 3.95 4.35 1xy4A9 SER 11 HB3 0.53 0.04 0.11 -0.04 3.93 4.56 1xy4A9 CYS 12 H 0.12 0.07 -0.17 -0.55 8.50 7.97 1xy4A9 CYS 12 HA 0.08 0.16 0.19 -0.75 4.58 4.25 1xy4A9 CYS 12 HB2 0.06 0.03 0.05 -0.04 2.97 3.07 1xy4A9 CYS 12 HB3 0.05 0.05 0.04 -0.04 2.97 3.07