============================================================================= 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 7.639 6.531 -9.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA14 CYS 2 H 0.00 0.07 0.12 -0.55 8.50 8.15 1i6yA14 CYS 2 HA 0.01 0.04 0.34 -0.75 4.58 4.21 1i6yA14 CYS 2 HB2 0.01 -0.03 0.02 -0.04 2.97 2.92 1i6yA14 CYS 2 HB3 0.00 0.00 0.13 -0.04 2.97 3.07 1i6yA14 ARG 3 H -0.00 0.12 0.14 -0.55 8.46 8.17 1i6yA14 ARG 3 HA -0.00 0.19 0.74 -0.75 4.34 4.51 1i6yA14 ARG 3 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.77 1i6yA14 ARG 3 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.89 1i6yA14 ARG 3 HG2 -0.00 0.07 0.12 -0.04 1.67 1.82 1i6yA14 ARG 3 HG3 -0.00 0.01 -0.22 -0.04 1.67 1.42 1i6yA14 ARG 3 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1i6yA14 ARG 3 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.20 1i6yA14 VAL 4 H -0.01 0.16 0.08 -0.55 8.24 7.92 1i6yA14 VAL 4 HA -0.04 0.17 0.77 -0.75 4.13 4.28 1i6yA14 VAL 4 HB -0.04 0.03 -0.21 -0.04 2.12 1.87 1i6yA14 VAL 4 HG13 -0.03 -0.05 -0.01 -0.04 0.97 0.83 1i6yA14 VAL 4 HG23 -0.09 0.04 0.02 -0.04 0.95 0.87 1i6yA14 VAL 5 H -0.11 0.13 0.00 -0.55 8.24 7.71 1i6yA14 VAL 5 HA -0.03 0.14 0.72 -0.75 4.13 4.21 1i6yA14 VAL 5 HB 0.01 0.12 -0.17 -0.04 2.12 2.03 1i6yA14 VAL 5 HG13 -0.04 0.06 0.04 -0.04 0.97 0.99 1i6yA14 VAL 5 HG23 0.08 -0.00 -0.07 -0.04 0.95 0.91 1i6yA14 ARG 6 H -0.12 0.16 0.10 -0.55 8.46 8.05 1i6yA14 ARG 6 HA -0.52 0.06 0.48 -0.75 4.34 3.60 1i6yA14 ARG 6 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 1i6yA14 ARG 6 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 1i6yA14 ARG 6 HG2 -0.03 0.05 0.08 -0.04 1.67 1.73 1i6yA14 ARG 6 HG3 -0.09 -0.12 0.23 -0.04 1.67 1.65 1i6yA14 ARG 6 HD2 -0.05 0.01 0.03 -0.04 3.22 3.16 1i6yA14 ARG 6 HD3 -0.06 0.03 -0.20 -0.04 3.22 2.95 1i6yA14 GLY 7 H -0.52 0.18 0.12 -0.55 8.43 7.66 1i6yA14 GLY 7 HA2 -0.09 0.02 0.36 -0.51 4.01 3.79 1i6yA14 GLY 7 HA3 -0.13 0.20 0.70 -0.51 4.01 4.27 1i6yA14 ASP 8 H -0.46 0.22 -1.04 -0.55 8.40 6.58 1i6yA14 ASP 8 HA -0.10 0.12 0.59 -0.75 4.63 4.48 1i6yA14 ASP 8 HB2 -0.12 -0.02 -0.16 -0.04 2.71 2.38 1i6yA14 ASP 8 HB3 -0.07 -0.06 0.03 -0.04 2.70 2.55 1i6yA14 TYR 9 H -0.02 0.14 -0.05 -0.55 8.29 7.81 1i6yA14 TYR 9 HA 0.00 0.17 0.47 -0.75 4.56 4.44 1i6yA14 TYR 9 HB2 0.00 -0.01 0.17 -0.04 3.06 3.18 1i6yA14 TYR 9 HB3 0.00 -0.00 0.18 -0.04 2.98 3.12 1i6yA14 TYR 9 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1i6yA14 TYR 9 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.71 1i6yA14 LEU 10 H -0.00 0.61 -0.44 -0.55 8.37 7.99 1i6yA14 LEU 10 HA 0.04 0.17 0.68 -0.75 4.35 4.48 1i6yA14 LEU 10 HB2 -0.00 0.06 0.06 -0.04 1.64 1.71 1i6yA14 LEU 10 HB3 0.01 -0.06 0.18 -0.04 1.64 1.73 1i6yA14 LEU 10 HG 0.02 0.04 -0.05 -0.04 1.64 1.61 1i6yA14 LEU 10 HD13 0.03 0.02 -0.45 -0.04 0.93 0.49 1i6yA14 LEU 10 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1i6yA14 ASP 11 H 0.06 0.35 -0.32 -0.55 8.40 7.95 1i6yA14 ASP 11 HA 0.02 0.08 0.64 -0.75 4.63 4.61 1i6yA14 ASP 11 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 1i6yA14 ASP 11 HB3 0.05 0.08 0.03 -0.04 2.70 2.82 1i6yA14 CYS 12 H 0.02 0.21 -0.59 -0.55 8.50 7.58 1i6yA14 CYS 12 HA 0.01 0.03 0.12 -0.75 4.58 3.99 1i6yA14 CYS 12 HB2 0.01 0.02 0.04 -0.04 2.97 3.00 1i6yA14 CYS 12 HB3 0.01 -0.01 -0.02 -0.04 2.97 2.91