============================================================================= 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 3.841 -9.698 0.196 -99.200 -91.000 PHE 4 1.000 1.435 3.847 4.911 -99.200 -91.000 PHE 7 1.000 -4.786 -2.168 1.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A7 TYR 1 HA -0.01 0.04 0.18 -0.75 4.56 4.01 1xy6A7 TYR 1 HB3 0.02 0.01 -0.04 -0.04 2.98 2.92 1xy6A7 TYR 1 HD2 0.00 -0.00 -0.00 -0.04 7.15 7.10 1xy6A7 TYR 1 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 1xy6A7 TYR 1 HB2 0.01 -0.14 0.09 -0.04 3.06 2.98 1xy6A7 CYS 2 H 0.18 -0.10 0.07 -0.55 8.50 8.11 1xy6A7 CYS 2 HA 0.10 0.28 0.77 -0.75 4.58 4.98 1xy6A7 CYS 2 HB3 0.12 0.10 -0.02 -0.04 2.97 3.12 1xy6A7 CYS 2 HB2 0.13 0.08 -0.11 -0.04 2.97 3.03 1xy6A7 LYS 3 H 0.13 -0.09 0.08 -0.55 8.42 7.99 1xy6A7 LYS 3 HA 0.24 -0.13 0.31 -0.75 4.32 4.00 1xy6A7 LYS 3 HB3 -0.11 0.00 0.19 -0.04 1.79 1.83 1xy6A7 LYS 3 HG3 -1.44 -0.03 0.05 -0.04 1.46 -0.00 1xy6A7 LYS 3 HD3 -0.20 0.15 -0.03 -0.04 1.68 1.56 1xy6A7 LYS 3 HE3 0.11 -0.37 0.13 -0.04 2.99 2.82 1xy6A7 LYS 3 HB2 -0.02 0.17 -0.33 -0.04 1.87 1.65 1xy6A7 LYS 3 HG2 -0.54 0.07 -0.01 -0.04 1.46 0.93 1xy6A7 LYS 3 HD2 -0.03 -0.07 -0.16 -0.04 1.69 1.39 1xy6A7 LYS 3 HE2 0.13 -0.05 0.06 -0.04 2.99 3.09 1xy6A7 PHE 4 H 0.19 -0.09 -0.55 -0.55 8.34 7.35 1xy6A7 PHE 4 HA 0.08 -0.08 0.07 -0.75 4.62 3.94 1xy6A7 PHE 4 HB3 0.04 -0.04 0.04 -0.04 3.06 3.06 1xy6A7 PHE 4 HD2 0.03 0.04 0.05 -0.04 7.28 7.35 1xy6A7 PHE 4 HE2 0.02 -0.02 0.03 -0.04 7.38 7.37 1xy6A7 PHE 4 HZ 0.03 -0.02 0.03 -0.04 7.32 7.31 1xy6A7 PHE 4 HB2 0.04 0.32 -0.58 -0.04 3.15 2.89 1xy6A7 GLU 5 H 0.11 0.27 0.01 -0.55 8.60 8.45 1xy6A7 GLU 5 HA 0.11 0.29 0.84 -0.75 4.29 4.78 1xy6A7 GLU 5 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 1xy6A7 GLU 5 HB3 0.08 -0.14 -0.17 -0.04 1.99 1.71 1xy6A7 GLU 5 HG2 0.04 -0.00 -0.37 -0.04 2.34 1.96 1xy6A7 GLU 5 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 1xy6A7 THR 8 H -0.04 0.25 0.14 -0.55 8.28 8.08 1xy6A7 THR 8 HA -0.48 0.01 0.17 -0.75 4.39 3.33 1xy6A7 THR 8 HB -0.09 0.01 0.03 -0.04 4.32 4.23 1xy6A7 THR 8 HG23 -0.11 -0.02 -0.21 -0.04 1.22 0.83 1xy6A7 PHE 9 H -0.20 0.21 -0.02 -0.55 8.34 7.78 1xy6A7 PHE 9 HA -0.14 -0.23 0.03 -0.75 4.62 3.53 1xy6A7 PHE 9 HB3 -0.15 0.02 0.17 -0.04 3.06 3.06 1xy6A7 PHE 9 HD2 -0.04 -0.10 -0.08 -0.04 7.28 7.02 1xy6A7 PHE 9 HE2 -0.01 0.07 -0.02 -0.04 7.38 7.37 1xy6A7 PHE 9 HZ -0.01 0.04 -0.01 -0.04 7.32 7.29 1xy6A7 PHE 9 HB2 -0.15 0.14 0.12 -0.04 3.15 3.22 1xy6A7 LYS 10 H 0.09 0.02 0.13 -0.55 8.42 8.10 1xy6A7 LYS 10 HA -0.21 0.06 0.46 -0.75 4.32 3.88 1xy6A7 LYS 10 HB2 -0.11 0.00 0.04 -0.04 1.87 1.76 1xy6A7 LYS 10 HB3 -0.24 0.15 -0.07 -0.04 1.79 1.59 1xy6A7 LYS 10 HG2 -0.10 -0.07 -0.45 -0.04 1.46 0.80 1xy6A7 LYS 10 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 1xy6A7 LYS 10 HD2 -0.07 0.01 -0.05 -0.04 1.69 1.54 1xy6A7 LYS 10 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1xy6A7 LYS 10 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 1xy6A7 LYS 10 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1xy6A7 SER 11 H 0.10 0.08 0.04 -0.55 8.46 8.13 1xy6A7 SER 11 HA 0.03 0.18 0.47 -0.75 4.49 4.43 1xy6A7 SER 11 HB3 0.09 0.00 -0.12 -0.04 3.93 3.87 1xy6A7 SER 11 HB2 0.10 -0.22 -0.38 -0.04 3.95 3.40 1xy6A7 CYS 12 H 0.17 -0.08 0.07 -0.55 8.50 8.12 1xy6A7 CYS 12 HA 0.05 0.26 0.46 -0.75 4.58 4.61 1xy6A7 CYS 12 HB3 0.06 0.16 -0.19 -0.04 2.97 2.96 1xy6A7 CYS 12 HB2 0.01 0.09 0.08 -0.04 2.97 3.10