============================================================================= 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 6.382 4.029 -11.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA13 CYS 2 H 0.01 0.05 0.05 -0.55 8.50 8.06 1i6yA13 CYS 2 HA -0.00 -0.02 0.13 -0.75 4.58 3.93 1i6yA13 CYS 2 HB2 0.01 0.04 0.00 -0.04 2.97 2.99 1i6yA13 CYS 2 HB3 0.00 -0.13 0.05 -0.04 2.97 2.85 1i6yA13 ARG 3 H -0.02 0.15 0.08 -0.55 8.46 8.12 1i6yA13 ARG 3 HA -0.03 0.16 0.82 -0.75 4.34 4.53 1i6yA13 ARG 3 HB2 -0.03 -0.07 -0.06 -0.04 1.90 1.71 1i6yA13 ARG 3 HB3 -0.05 0.05 -0.07 -0.04 1.80 1.70 1i6yA13 ARG 3 HG2 -0.02 0.15 -0.19 -0.04 1.67 1.56 1i6yA13 ARG 3 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1i6yA13 ARG 3 HD2 -0.04 -0.09 0.18 -0.04 3.22 3.23 1i6yA13 ARG 3 HD3 -0.02 0.02 0.09 -0.04 3.22 3.27 1i6yA13 VAL 4 H -0.08 0.17 0.13 -0.55 8.24 7.91 1i6yA13 VAL 4 HA -0.34 0.04 0.76 -0.75 4.13 3.83 1i6yA13 VAL 4 HB -0.15 -0.00 0.02 -0.04 2.12 1.95 1i6yA13 VAL 4 HG13 -0.08 0.01 0.05 -0.04 0.97 0.90 1i6yA13 VAL 4 HG23 -0.76 -0.01 -0.09 -0.04 0.95 0.05 1i6yA13 VAL 5 H -0.48 0.15 0.15 -0.55 8.24 7.52 1i6yA13 VAL 5 HA -0.12 0.17 0.86 -0.75 4.13 4.29 1i6yA13 VAL 5 HB -0.08 -0.06 -0.13 -0.04 2.12 1.81 1i6yA13 VAL 5 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.83 1i6yA13 VAL 5 HG23 -0.12 0.00 -0.06 -0.04 0.95 0.73 1i6yA13 ARG 6 H -0.06 0.21 0.07 -0.55 8.46 8.13 1i6yA13 ARG 6 HA -0.00 0.05 0.52 -0.75 4.34 4.16 1i6yA13 ARG 6 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 1i6yA13 ARG 6 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 1i6yA13 ARG 6 HG2 -0.03 -0.06 0.21 -0.04 1.67 1.75 1i6yA13 ARG 6 HG3 -0.01 0.04 0.15 -0.04 1.67 1.81 1i6yA13 ARG 6 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 1i6yA13 ARG 6 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1i6yA13 GLY 7 H 0.04 0.21 0.17 -0.55 8.43 8.31 1i6yA13 GLY 7 HA2 0.03 0.00 0.33 -0.51 4.01 3.87 1i6yA13 GLY 7 HA3 0.01 0.23 0.83 -0.51 4.01 4.57 1i6yA13 ASP 8 H -0.01 0.23 -0.39 -0.55 8.40 7.68 1i6yA13 ASP 8 HA 0.05 0.12 0.69 -0.75 4.63 4.74 1i6yA13 ASP 8 HB2 -0.01 -0.07 -0.13 -0.04 2.71 2.46 1i6yA13 ASP 8 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 1i6yA13 TYR 9 H 0.18 0.11 0.10 -0.55 8.29 8.13 1i6yA13 TYR 9 HA 0.00 -0.07 0.62 -0.75 4.56 4.35 1i6yA13 TYR 9 HB2 0.00 -0.03 0.19 -0.04 3.06 3.18 1i6yA13 TYR 9 HB3 0.00 0.14 0.04 -0.04 2.98 3.12 1i6yA13 TYR 9 HD2 0.00 0.00 0.04 -0.04 7.15 7.15 1i6yA13 TYR 9 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1i6yA13 LEU 10 H 0.04 0.00 0.18 -0.55 8.37 8.04 1i6yA13 LEU 10 HA 0.05 0.22 0.66 -0.75 4.35 4.52 1i6yA13 LEU 10 HB2 -0.03 0.13 0.18 -0.04 1.64 1.88 1i6yA13 LEU 10 HB3 0.03 -0.11 0.14 -0.04 1.64 1.66 1i6yA13 LEU 10 HG 0.02 0.03 0.11 -0.04 1.64 1.76 1i6yA13 LEU 10 HD13 -0.01 0.04 -0.01 -0.04 0.93 0.91 1i6yA13 LEU 10 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1i6yA13 ASP 11 H 0.04 0.16 0.01 -0.55 8.40 8.06 1i6yA13 ASP 11 HA 0.06 0.17 0.74 -0.75 4.63 4.84 1i6yA13 ASP 11 HB2 0.03 0.03 -0.21 -0.04 2.71 2.51 1i6yA13 ASP 11 HB3 0.02 0.01 0.20 -0.04 2.70 2.89 1i6yA13 CYS 12 H 0.07 0.15 -0.13 -0.55 8.50 8.04 1i6yA13 CYS 12 HA 0.02 0.28 0.70 -0.75 4.58 4.83 1i6yA13 CYS 12 HB2 0.04 -0.04 -0.02 -0.04 2.97 2.91 1i6yA13 CYS 12 HB3 0.02 0.04 0.04 -0.04 2.97 3.03