============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 -21.957 1.793 0.130 -99.200 -91.000 PHE 12 1.000 -12.927 8.493 1.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zy6A1 ARG 1 HA 0.01 -0.09 0.14 -0.75 4.34 3.65 1zy6A1 ARG 1 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1zy6A1 ARG 1 HB3 0.01 0.01 0.10 -0.04 1.80 1.87 1zy6A1 ARG 1 HG2 0.00 -0.14 0.13 -0.04 1.67 1.62 1zy6A1 ARG 1 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1zy6A1 ARG 1 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1zy6A1 ARG 1 HD3 0.01 0.01 0.06 -0.04 3.22 3.26 1zy6A1 GLY 2 H 0.00 0.06 0.10 -0.55 8.43 8.05 1zy6A1 GLY 2 HA2 0.00 0.15 0.76 -0.51 4.01 4.41 1zy6A1 GLY 2 HA3 0.00 -0.04 0.32 -0.51 4.01 3.78 1zy6A1 GLY 3 H -0.00 0.11 0.10 -0.55 8.43 8.09 1zy6A1 GLY 3 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 1zy6A1 GLY 3 HA3 0.00 0.13 0.69 -0.51 4.01 4.31 1zy6A1 ARG 4 H -0.01 0.23 0.16 -0.55 8.46 8.29 1zy6A1 ARG 4 HA -0.01 0.33 0.56 -0.75 4.34 4.46 1zy6A1 ARG 4 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.85 1zy6A1 ARG 4 HB3 -0.01 0.11 -0.01 -0.04 1.80 1.85 1zy6A1 ARG 4 HG2 -0.02 -0.07 -0.04 -0.04 1.67 1.50 1zy6A1 ARG 4 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.54 1zy6A1 ARG 4 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.09 1zy6A1 ARG 4 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 1zy6A1 LEU 5 H -0.03 0.52 0.29 -0.55 8.37 8.61 1zy6A1 LEU 5 HA -0.12 0.03 0.39 -0.75 4.35 3.89 1zy6A1 LEU 5 HB2 -0.10 0.10 0.01 -0.04 1.64 1.61 1zy6A1 LEU 5 HB3 -0.14 -0.01 0.02 -0.04 1.64 1.48 1zy6A1 LEU 5 HG -0.60 0.09 0.00 -0.04 1.64 1.10 1zy6A1 LEU 5 HD13 -0.18 -0.02 0.14 -0.04 0.93 0.84 1zy6A1 LEU 5 HD23 -0.29 -0.01 -0.01 -0.04 0.89 0.55 1zy6A1 CYS 6 H -0.21 0.19 0.17 -0.55 8.50 8.11 1zy6A1 CYS 6 HA -0.07 0.43 0.99 -0.75 4.58 5.17 1zy6A1 CYS 6 HB2 -0.11 -0.02 0.04 -0.04 2.97 2.85 1zy6A1 CYS 6 HB3 -0.07 -0.00 -0.14 -0.04 2.97 2.71 1zy6A1 TYR 7 H 0.02 0.66 0.30 -0.55 8.29 8.73 1zy6A1 TYR 7 HA -0.07 0.11 0.79 -0.75 4.56 4.63 1zy6A1 TYR 7 HB2 -0.08 0.02 0.04 -0.04 3.06 2.99 1zy6A1 TYR 7 HB3 -0.07 0.03 -0.07 -0.04 2.98 2.83 1zy6A1 TYR 7 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.03 1zy6A1 TYR 7 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1zy6A1 CYS 8 H 0.05 0.18 0.10 -0.55 8.50 8.29 1zy6A1 CYS 8 HA -0.18 0.24 0.88 -0.75 4.58 4.76 1zy6A1 CYS 8 HB2 -0.01 -0.04 0.10 -0.04 2.97 2.98 1zy6A1 CYS 8 HB3 -0.02 0.13 -0.12 -0.04 2.97 2.92 1zy6A1 ARG 9 H -0.33 0.63 0.18 -0.55 8.46 8.39 1zy6A1 ARG 9 HA -0.00 0.10 0.83 -0.75 4.34 4.51 1zy6A1 ARG 9 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 1zy6A1 ARG 9 HB3 0.13 0.03 0.18 -0.04 1.80 2.10 1zy6A1 ARG 9 HG2 0.15 -0.02 -0.08 -0.04 1.67 1.67 1zy6A1 ARG 9 HG3 0.06 0.00 0.03 -0.04 1.67 1.72 1zy6A1 ARG 9 HD2 0.12 0.01 -0.01 -0.04 3.22 3.30 1zy6A1 ARG 9 HD3 0.34 -0.00 0.00 -0.04 3.22 3.53 1zy6A1 ARG 10 H 0.03 0.24 -0.03 -0.55 8.46 8.14 1zy6A1 ARG 10 HA 0.04 0.05 0.30 -0.75 4.34 3.98 1zy6A1 ARG 10 HB2 0.06 0.00 -0.07 -0.04 1.90 1.85 1zy6A1 ARG 10 HB3 0.11 0.09 0.11 -0.04 1.80 2.08 1zy6A1 ARG 10 HG2 0.05 0.01 0.06 -0.04 1.67 1.75 1zy6A1 ARG 10 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 1zy6A1 ARG 10 HD2 0.04 0.01 -0.00 -0.04 3.22 3.22 1zy6A1 ARG 10 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 1zy6A1 ARG 11 H 0.11 0.18 0.13 -0.55 8.46 8.33 1zy6A1 ARG 11 HA 0.05 0.14 0.60 -0.75 4.34 4.37 1zy6A1 ARG 11 HB2 0.06 -0.00 0.08 -0.04 1.90 2.00 1zy6A1 ARG 11 HB3 0.05 0.01 0.17 -0.04 1.80 1.99 1zy6A1 ARG 11 HG2 0.03 0.05 -0.07 -0.04 1.67 1.63 1zy6A1 ARG 11 HG3 0.03 -0.06 -0.18 -0.04 1.67 1.42 1zy6A1 ARG 11 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 1zy6A1 ARG 11 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 1zy6A1 PHE 12 H 0.14 0.38 -0.44 -0.55 8.34 7.86 1zy6A1 PHE 12 HA 0.01 0.07 0.49 -0.75 4.62 4.44 1zy6A1 PHE 12 HB2 0.01 0.04 0.16 -0.04 3.15 3.32 1zy6A1 PHE 12 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.96 1zy6A1 PHE 12 HD2 0.01 0.13 0.04 -0.04 7.28 7.42 1zy6A1 PHE 12 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1zy6A1 PHE 12 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1zy6A1 CYS 13 H -0.03 0.15 0.03 -0.55 8.50 8.11 1zy6A1 CYS 13 HA -0.27 0.25 0.75 -0.75 4.58 4.56 1zy6A1 CYS 13 HB2 -0.05 -0.01 0.04 -0.04 2.97 2.91 1zy6A1 CYS 13 HB3 -0.07 0.01 -0.15 -0.04 2.97 2.72 1zy6A1 VAL 14 H -0.22 0.73 0.28 -0.55 8.24 8.49 1zy6A1 VAL 14 HA -0.02 0.11 0.74 -0.75 4.13 4.20 1zy6A1 VAL 14 HB -0.29 0.03 -0.12 -0.04 2.12 1.71 1zy6A1 VAL 14 HG13 -0.11 0.04 0.04 -0.04 0.97 0.90 1zy6A1 VAL 14 HG23 0.10 0.01 -0.05 -0.04 0.95 0.98 1zy6A1 CYS 15 H 0.01 0.23 0.13 -0.55 8.50 8.32 1zy6A1 CYS 15 HA -0.01 0.28 1.01 -0.75 4.58 5.10 1zy6A1 CYS 15 HB2 -0.02 -0.05 -0.03 -0.04 2.97 2.84 1zy6A1 CYS 15 HB3 -0.01 0.03 0.07 -0.04 2.97 3.02 1zy6A1 VAL 16 H 0.01 0.51 0.32 -0.55 8.24 8.53 1zy6A1 VAL 16 HA 0.02 0.11 0.52 -0.75 4.13 4.03 1zy6A1 VAL 16 HB 0.04 0.02 -0.10 -0.04 2.12 2.03 1zy6A1 VAL 16 HG13 0.06 0.00 -0.12 -0.04 0.97 0.86 1zy6A1 VAL 16 HG23 0.03 0.02 -0.10 -0.04 0.95 0.85 1zy6A1 GLY 17 H 0.01 0.17 0.04 -0.55 8.43 8.11 1zy6A1 GLY 17 HA2 0.01 0.23 0.54 -0.51 4.01 4.28 1zy6A1 GLY 17 HA3 0.01 0.15 0.28 -0.51 4.01 3.94 1zy6A1 ARG 18 H 0.02 0.12 -0.31 -0.55 8.46 7.74 1zy6A1 ARG 18 HA 0.01 0.22 0.43 -0.75 4.34 4.25 1zy6A1 ARG 18 HB2 0.02 0.03 -0.44 -0.04 1.90 1.48 1zy6A1 ARG 18 HB3 0.03 -0.04 -0.12 -0.04 1.80 1.64 1zy6A1 ARG 18 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.62 1zy6A1 ARG 18 HG3 0.02 0.07 -0.00 -0.04 1.67 1.71 1zy6A1 ARG 18 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 1zy6A1 ARG 18 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12