============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 8 0.840 7.286 6.633 -9.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA11 CYS 2 H 0.00 0.12 0.05 -0.55 8.50 8.12 1i6yA11 CYS 2 HA 0.00 0.12 0.33 -0.75 4.58 4.28 1i6yA11 CYS 2 HB2 0.01 -0.05 0.17 -0.04 2.97 3.05 1i6yA11 CYS 2 HB3 0.01 -0.17 0.13 -0.04 2.97 2.90 1i6yA11 ARG 3 H -0.01 -0.05 0.19 -0.55 8.46 8.04 1i6yA11 ARG 3 HA -0.00 0.16 0.79 -0.75 4.34 4.53 1i6yA11 ARG 3 HB2 -0.01 -0.05 -0.03 -0.04 1.90 1.77 1i6yA11 ARG 3 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.69 1i6yA11 ARG 3 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 1i6yA11 ARG 3 HG3 -0.00 0.20 -0.25 -0.04 1.67 1.58 1i6yA11 ARG 3 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 1i6yA11 ARG 3 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1i6yA11 VAL 4 H -0.02 -0.11 0.20 -0.55 8.24 7.75 1i6yA11 VAL 4 HA -0.04 0.12 0.63 -0.75 4.13 4.08 1i6yA11 VAL 4 HB -0.04 -0.00 0.08 -0.04 2.12 2.11 1i6yA11 VAL 4 HG13 -0.05 -0.03 0.07 -0.04 0.97 0.92 1i6yA11 VAL 4 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.72 1i6yA11 VAL 5 H -0.12 0.10 0.03 -0.55 8.24 7.70 1i6yA11 VAL 5 HA -0.07 0.11 0.77 -0.75 4.13 4.19 1i6yA11 VAL 5 HB -0.04 -0.10 0.14 -0.04 2.12 2.08 1i6yA11 VAL 5 HG13 0.17 0.00 -0.07 -0.04 0.97 1.03 1i6yA11 VAL 5 HG23 0.02 0.06 -0.28 -0.04 0.95 0.71 1i6yA11 ARG 6 H -0.16 0.14 0.12 -0.55 8.46 8.01 1i6yA11 ARG 6 HA -0.76 0.07 0.48 -0.75 4.34 3.38 1i6yA11 ARG 6 HB2 -0.07 -0.01 0.20 -0.04 1.90 1.98 1i6yA11 ARG 6 HB3 -0.06 0.06 0.03 -0.04 1.80 1.80 1i6yA11 ARG 6 HG2 0.23 0.02 0.02 -0.04 1.67 1.90 1i6yA11 ARG 6 HG3 0.09 -0.01 0.02 -0.04 1.67 1.74 1i6yA11 ARG 6 HD2 0.04 0.01 0.01 -0.04 3.22 3.25 1i6yA11 ARG 6 HD3 0.10 0.02 0.01 -0.04 3.22 3.31 1i6yA11 GLY 7 H -0.47 0.19 0.10 -0.55 8.43 7.70 1i6yA11 GLY 7 HA2 -0.08 0.02 0.36 -0.51 4.01 3.80 1i6yA11 GLY 7 HA3 -0.13 0.19 0.73 -0.51 4.01 4.30 1i6yA11 ASP 8 H -0.42 0.19 -1.07 -0.55 8.40 6.56 1i6yA11 ASP 8 HA -0.07 0.11 0.54 -0.75 4.63 4.45 1i6yA11 ASP 8 HB2 -0.10 -0.06 -0.16 -0.04 2.71 2.35 1i6yA11 ASP 8 HB3 -0.06 -0.03 -0.01 -0.04 2.70 2.57 1i6yA11 TYR 9 H 0.04 0.10 -0.02 -0.55 8.29 7.86 1i6yA11 TYR 9 HA 0.00 0.06 0.55 -0.75 4.56 4.42 1i6yA11 TYR 9 HB2 0.00 -0.01 0.23 -0.04 3.06 3.24 1i6yA11 TYR 9 HB3 0.00 -0.02 0.14 -0.04 2.98 3.06 1i6yA11 TYR 9 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 1i6yA11 TYR 9 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 1i6yA11 LEU 10 H 0.01 0.58 0.04 -0.55 8.37 8.45 1i6yA11 LEU 10 HA 0.04 0.20 0.76 -0.75 4.35 4.60 1i6yA11 LEU 10 HB2 -0.00 0.00 0.09 -0.04 1.64 1.69 1i6yA11 LEU 10 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 1i6yA11 LEU 10 HG 0.02 0.03 -0.05 -0.04 1.64 1.59 1i6yA11 LEU 10 HD13 0.04 0.05 -0.66 -0.04 0.93 0.32 1i6yA11 LEU 10 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1i6yA11 ASP 11 H 0.06 0.18 -0.30 -0.55 8.40 7.79 1i6yA11 ASP 11 HA 0.02 0.10 0.52 -0.75 4.63 4.52 1i6yA11 ASP 11 HB2 0.06 0.00 -0.01 -0.04 2.71 2.72 1i6yA11 ASP 11 HB3 0.04 0.00 -0.01 -0.04 2.70 2.70 1i6yA11 CYS 12 H 0.01 0.20 0.05 -0.55 8.50 8.21 1i6yA11 CYS 12 HA 0.01 0.23 0.65 -0.75 4.58 4.72 1i6yA11 CYS 12 HB2 0.01 0.02 0.06 -0.04 2.97 3.02 1i6yA11 CYS 12 HB3 0.01 0.00 0.04 -0.04 2.97 2.98