============================================================================= 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 -7.831 -6.729 -0.167 -99.200 -91.000 PHE 4 1.000 -0.777 1.145 3.858 -99.200 -91.000 PHE 6 1.000 2.535 3.657 5.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy4A6 TYR 1 HA -0.01 -0.05 0.15 -0.75 4.56 3.90 1xy4A6 TYR 1 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 1xy4A6 TYR 1 HB3 -0.01 -0.05 0.09 -0.04 2.98 2.97 1xy4A6 TYR 1 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 1xy4A6 TYR 1 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 1xy4A6 CYS 2 H 0.15 0.02 0.09 -0.55 8.50 8.21 1xy4A6 CYS 2 HA 0.08 -0.04 0.36 -0.75 4.58 4.23 1xy4A6 CYS 2 HB2 0.05 0.00 0.15 -0.04 2.97 3.13 1xy4A6 CYS 2 HB3 0.04 0.01 -0.05 -0.04 2.97 2.93 1xy4A6 LYS 3 H 0.06 0.03 0.01 -0.55 8.42 7.96 1xy4A6 LYS 3 HA -0.05 0.18 0.44 -0.75 4.32 4.13 1xy4A6 LYS 3 HB2 -0.41 -0.11 -0.13 -0.04 1.87 1.19 1xy4A6 LYS 3 HB3 -0.07 0.19 -0.21 -0.04 1.79 1.67 1xy4A6 LYS 3 HG2 -0.07 0.42 -0.07 -0.04 1.46 1.70 1xy4A6 LYS 3 HG3 -0.37 -0.17 0.01 -0.04 1.46 0.88 1xy4A6 LYS 3 HD2 -0.44 -0.08 -0.04 -0.04 1.69 1.09 1xy4A6 LYS 3 HD3 -0.39 -0.08 -0.09 -0.04 1.68 1.07 1xy4A6 LYS 3 HE2 -0.08 0.40 0.02 -0.04 2.99 3.29 1xy4A6 LYS 3 HE3 -0.10 -0.09 0.00 -0.04 2.99 2.77 1xy4A6 PHE 5 H -0.23 0.02 0.01 -0.55 8.34 7.58 1xy4A6 PHE 5 HA -0.06 0.00 0.06 -0.75 4.62 3.86 1xy4A6 PHE 5 HB2 -0.59 -0.03 0.13 -0.04 3.15 2.62 1xy4A6 PHE 5 HB3 -0.23 -0.04 0.08 -0.04 3.06 2.83 1xy4A6 PHE 5 HD2 0.04 0.08 0.38 -0.04 7.28 7.74 1xy4A6 PHE 5 HE2 0.20 -0.08 -0.06 -0.04 7.38 7.39 1xy4A6 PHE 5 HZ 0.16 -0.00 -0.04 -0.04 7.32 7.40 1xy4A6 THR 8 H -0.13 0.17 0.01 -0.55 8.28 7.78 1xy4A6 THR 8 HA -0.10 -0.07 0.21 -0.75 4.39 3.67 1xy4A6 THR 8 HB -0.23 -0.01 0.14 -0.04 4.32 4.17 1xy4A6 THR 8 HG23 -1.27 0.06 0.11 -0.04 1.22 0.08 1xy4A6 PHE 9 H -0.53 0.04 0.10 -0.55 8.34 7.40 1xy4A6 PHE 9 HA -0.02 0.03 0.37 -0.75 4.62 4.25 1xy4A6 PHE 9 HB2 -0.15 0.10 0.06 -0.04 3.15 3.12 1xy4A6 PHE 9 HB3 -0.11 -0.01 0.13 -0.04 3.06 3.02 1xy4A6 PHE 9 HD2 -0.54 0.04 -0.15 -0.04 7.28 6.59 1xy4A6 PHE 9 HE2 -1.31 0.02 -0.00 -0.04 7.38 6.04 1xy4A6 PHE 9 HZ -0.28 0.00 0.01 -0.04 7.32 7.01 1xy4A6 LYS 10 H 0.18 0.09 0.19 -0.55 8.42 8.32 1xy4A6 LYS 10 HA 0.34 0.35 0.83 -0.75 4.32 5.10 1xy4A6 LYS 10 HB2 0.11 -0.03 0.09 -0.04 1.87 2.01 1xy4A6 LYS 10 HB3 0.13 -0.11 0.02 -0.04 1.79 1.80 1xy4A6 LYS 10 HG2 0.09 -0.06 -0.05 -0.04 1.46 1.40 1xy4A6 LYS 10 HG3 0.13 0.17 -0.24 -0.04 1.46 1.48 1xy4A6 LYS 10 HD2 0.06 0.20 -0.13 -0.04 1.69 1.78 1xy4A6 LYS 10 HD3 0.07 -0.07 -0.02 -0.04 1.68 1.62 1xy4A6 LYS 10 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 1xy4A6 LYS 10 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.91 1xy4A6 SER 11 H 0.34 0.27 0.08 -0.55 8.46 8.61 1xy4A6 SER 11 HA 0.19 0.07 0.66 -0.75 4.49 4.65 1xy4A6 SER 11 HB2 0.55 0.01 -0.22 -0.04 3.95 4.25 1xy4A6 SER 11 HB3 0.62 0.08 0.14 -0.04 3.93 4.72 1xy4A6 CYS 12 H 0.11 0.11 -0.07 -0.55 8.50 8.10 1xy4A6 CYS 12 HA 0.07 0.22 0.22 -0.75 4.58 4.34 1xy4A6 CYS 12 HB2 0.07 -0.04 0.06 -0.04 2.97 3.02 1xy4A6 CYS 12 HB3 0.05 0.05 0.04 -0.04 2.97 3.07