============================================================================= 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 8.093 6.882 -9.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA9 CYS 2 H 0.00 0.12 0.03 -0.55 8.50 8.11 1i6yA9 CYS 2 HA 0.01 0.03 0.22 -0.75 4.58 4.08 1i6yA9 CYS 2 HB2 0.01 0.03 0.12 -0.04 2.97 3.08 1i6yA9 CYS 2 HB3 0.01 -0.11 0.13 -0.04 2.97 2.96 1i6yA9 ARG 3 H 0.00 0.24 0.09 -0.55 8.46 8.24 1i6yA9 ARG 3 HA 0.00 0.18 0.91 -0.75 4.34 4.68 1i6yA9 ARG 3 HB2 -0.01 -0.00 0.05 -0.04 1.90 1.90 1i6yA9 ARG 3 HB3 -0.01 0.04 -0.04 -0.04 1.80 1.74 1i6yA9 ARG 3 HG2 -0.00 0.02 0.03 -0.04 1.67 1.67 1i6yA9 ARG 3 HG3 -0.00 0.01 -0.29 -0.04 1.67 1.35 1i6yA9 ARG 3 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 1i6yA9 ARG 3 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1i6yA9 VAL 4 H 0.00 0.21 0.17 -0.55 8.24 8.07 1i6yA9 VAL 4 HA -0.01 0.16 1.03 -0.75 4.13 4.55 1i6yA9 VAL 4 HB 0.05 -0.03 -0.14 -0.04 2.12 1.97 1i6yA9 VAL 4 HG13 0.04 0.00 -0.09 -0.04 0.97 0.89 1i6yA9 VAL 4 HG23 0.17 -0.00 -0.00 -0.04 0.95 1.07 1i6yA9 VAL 5 H -0.22 0.29 0.00 -0.55 8.24 7.76 1i6yA9 VAL 5 HA -0.12 0.23 0.81 -0.75 4.13 4.29 1i6yA9 VAL 5 HB -0.21 -0.22 -0.10 -0.04 2.12 1.55 1i6yA9 VAL 5 HG13 -0.09 0.01 0.01 -0.04 0.97 0.86 1i6yA9 VAL 5 HG23 -0.09 0.11 -0.23 -0.04 0.95 0.71 1i6yA9 ARG 6 H -0.14 0.22 0.05 -0.55 8.46 8.04 1i6yA9 ARG 6 HA -0.28 0.10 0.47 -0.75 4.34 3.88 1i6yA9 ARG 6 HB2 0.06 0.06 0.14 -0.04 1.90 2.11 1i6yA9 ARG 6 HB3 0.02 0.02 0.10 -0.04 1.80 1.91 1i6yA9 ARG 6 HG2 -0.03 0.02 0.11 -0.04 1.67 1.73 1i6yA9 ARG 6 HG3 -0.08 -0.04 0.15 -0.04 1.67 1.66 1i6yA9 ARG 6 HD2 -0.00 0.01 0.12 -0.04 3.22 3.31 1i6yA9 ARG 6 HD3 0.02 0.02 0.07 -0.04 3.22 3.29 1i6yA9 GLY 7 H -1.61 0.49 0.12 -0.55 8.43 6.89 1i6yA9 GLY 7 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1i6yA9 GLY 7 HA3 -0.11 0.17 0.58 -0.51 4.01 4.13 1i6yA9 ASP 8 H -0.44 0.11 -0.31 -0.55 8.40 7.22 1i6yA9 ASP 8 HA -0.07 0.27 0.84 -0.75 4.63 4.91 1i6yA9 ASP 8 HB2 -0.14 -0.07 0.11 -0.04 2.71 2.57 1i6yA9 ASP 8 HB3 -0.07 0.04 0.15 -0.04 2.70 2.78 1i6yA9 TYR 9 H -0.01 0.27 -0.23 -0.55 8.29 7.76 1i6yA9 TYR 9 HA 0.00 -0.07 0.61 -0.75 4.56 4.34 1i6yA9 TYR 9 HB2 0.00 0.07 0.21 -0.04 3.06 3.30 1i6yA9 TYR 9 HB3 0.00 0.02 0.16 -0.04 2.98 3.12 1i6yA9 TYR 9 HD2 0.00 0.04 -0.02 -0.04 7.15 7.13 1i6yA9 TYR 9 HE2 0.00 0.05 -0.05 -0.04 6.85 6.80 1i6yA9 LEU 10 H 0.01 0.58 0.13 -0.55 8.37 8.55 1i6yA9 LEU 10 HA 0.04 0.16 0.66 -0.75 4.35 4.46 1i6yA9 LEU 10 HB2 0.00 0.06 0.12 -0.04 1.64 1.77 1i6yA9 LEU 10 HB3 0.01 -0.01 0.20 -0.04 1.64 1.80 1i6yA9 LEU 10 HG 0.00 -0.01 -0.00 -0.04 1.64 1.59 1i6yA9 LEU 10 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 1i6yA9 LEU 10 HD23 0.01 0.02 -0.34 -0.04 0.89 0.53 1i6yA9 ASP 11 H 0.06 -0.06 -0.49 -0.55 8.40 7.37 1i6yA9 ASP 11 HA 0.02 0.03 0.41 -0.75 4.63 4.34 1i6yA9 ASP 11 HB2 0.04 0.01 -0.49 -0.04 2.71 2.23 1i6yA9 ASP 11 HB3 0.05 0.00 -0.22 -0.04 2.70 2.49 1i6yA9 CYS 12 H 0.02 0.11 -0.05 -0.55 8.50 8.03 1i6yA9 CYS 12 HA 0.02 0.29 0.68 -0.75 4.58 4.81 1i6yA9 CYS 12 HB2 0.01 0.03 0.04 -0.04 2.97 3.01 1i6yA9 CYS 12 HB3 0.01 0.06 -0.12 -0.04 2.97 2.89