============================================================================= 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 6.316 6.555 -10.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA15 CYS 2 H 0.00 0.15 0.01 -0.55 8.50 8.12 1i6yA15 CYS 2 HA 0.01 -0.05 0.16 -0.75 4.58 3.94 1i6yA15 CYS 2 HB2 0.01 0.03 0.16 -0.04 2.97 3.13 1i6yA15 CYS 2 HB3 0.02 -0.11 0.10 -0.04 2.97 2.95 1i6yA15 ARG 3 H -0.01 0.14 0.05 -0.55 8.46 8.09 1i6yA15 ARG 3 HA -0.00 0.21 0.84 -0.75 4.34 4.64 1i6yA15 ARG 3 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 1i6yA15 ARG 3 HB3 -0.01 -0.00 0.18 -0.04 1.80 1.93 1i6yA15 ARG 3 HG2 -0.00 0.05 0.01 -0.04 1.67 1.69 1i6yA15 ARG 3 HG3 -0.00 -0.04 -0.46 -0.04 1.67 1.13 1i6yA15 ARG 3 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 1i6yA15 ARG 3 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1i6yA15 VAL 4 H -0.02 0.10 -0.02 -0.55 8.24 7.75 1i6yA15 VAL 4 HA -0.06 0.18 0.86 -0.75 4.13 4.35 1i6yA15 VAL 4 HB -0.05 0.01 -0.10 -0.04 2.12 1.94 1i6yA15 VAL 4 HG13 -0.04 -0.04 -0.06 -0.04 0.97 0.79 1i6yA15 VAL 4 HG23 -0.12 0.01 -0.11 -0.04 0.95 0.69 1i6yA15 VAL 5 H -0.18 0.11 0.02 -0.55 8.24 7.64 1i6yA15 VAL 5 HA -0.33 0.06 0.92 -0.75 4.13 4.03 1i6yA15 VAL 5 HB -0.17 -0.06 0.17 -0.04 2.12 2.03 1i6yA15 VAL 5 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1i6yA15 VAL 5 HG23 -0.02 0.00 -0.27 -0.04 0.95 0.62 1i6yA15 ARG 6 H -0.34 0.14 0.10 -0.55 8.46 7.81 1i6yA15 ARG 6 HA -0.59 0.05 0.46 -0.75 4.34 3.50 1i6yA15 ARG 6 HB2 -0.09 -0.00 0.14 -0.04 1.90 1.90 1i6yA15 ARG 6 HB3 -0.10 0.03 0.16 -0.04 1.80 1.85 1i6yA15 ARG 6 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1i6yA15 ARG 6 HG3 0.10 0.01 0.02 -0.04 1.67 1.76 1i6yA15 ARG 6 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1i6yA15 ARG 6 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1i6yA15 GLY 7 H -0.10 0.19 0.09 -0.55 8.43 8.06 1i6yA15 GLY 7 HA2 -0.01 0.01 0.35 -0.51 4.01 3.86 1i6yA15 GLY 7 HA3 -0.06 0.20 0.76 -0.51 4.01 4.39 1i6yA15 ASP 8 H -0.25 0.20 -0.94 -0.55 8.40 6.86 1i6yA15 ASP 8 HA 0.02 0.08 0.55 -0.75 4.63 4.52 1i6yA15 ASP 8 HB2 -0.06 -0.07 -0.20 -0.04 2.71 2.34 1i6yA15 ASP 8 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.58 1i6yA15 TYR 9 H 0.23 0.05 0.05 -0.55 8.29 8.07 1i6yA15 TYR 9 HA 0.00 0.11 0.61 -0.75 4.56 4.52 1i6yA15 TYR 9 HB2 0.00 -0.02 0.14 -0.04 3.06 3.13 1i6yA15 TYR 9 HB3 0.00 -0.04 0.04 -0.04 2.98 2.95 1i6yA15 TYR 9 HD2 0.00 -0.03 0.02 -0.04 7.15 7.10 1i6yA15 TYR 9 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.72 1i6yA15 LEU 10 H 0.10 0.25 0.20 -0.55 8.37 8.37 1i6yA15 LEU 10 HA 0.04 0.10 0.58 -0.75 4.35 4.32 1i6yA15 LEU 10 HB2 0.02 0.18 0.09 -0.04 1.64 1.89 1i6yA15 LEU 10 HB3 0.01 -0.10 -0.16 -0.04 1.64 1.35 1i6yA15 LEU 10 HG 0.07 -0.07 -0.06 -0.04 1.64 1.54 1i6yA15 LEU 10 HD13 0.02 0.00 0.06 -0.04 0.93 0.98 1i6yA15 LEU 10 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.76 1i6yA15 ASP 11 H 0.09 0.27 -0.68 -0.55 8.40 7.54 1i6yA15 ASP 11 HA 0.03 0.15 0.60 -0.75 4.63 4.66 1i6yA15 ASP 11 HB2 0.04 -0.03 0.00 -0.04 2.71 2.68 1i6yA15 ASP 11 HB3 0.04 0.03 0.10 -0.04 2.70 2.82 1i6yA15 CYS 12 H 0.03 0.47 -0.49 -0.55 8.50 7.95 1i6yA15 CYS 12 HA 0.02 0.18 0.48 -0.75 4.58 4.50 1i6yA15 CYS 12 HB2 0.01 0.05 0.04 -0.04 2.97 3.04 1i6yA15 CYS 12 HB3 0.01 0.01 0.03 -0.04 2.97 2.99