============================================================================= 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 8.215 6.492 -9.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA7 CYS 2 H 0.01 0.17 0.02 -0.55 8.50 8.16 1i6yA7 CYS 2 HA 0.01 -0.26 0.35 -0.75 4.58 3.93 1i6yA7 CYS 2 HB2 0.01 0.02 0.11 -0.04 2.97 3.07 1i6yA7 CYS 2 HB3 0.01 0.02 -0.02 -0.04 2.97 2.94 1i6yA7 ARG 3 H 0.03 0.23 0.13 -0.55 8.46 8.30 1i6yA7 ARG 3 HA 0.02 0.22 0.79 -0.75 4.34 4.62 1i6yA7 ARG 3 HB2 0.02 -0.00 -0.04 -0.04 1.90 1.84 1i6yA7 ARG 3 HB3 0.03 -0.03 -0.05 -0.04 1.80 1.71 1i6yA7 ARG 3 HG2 0.02 -0.00 0.03 -0.04 1.67 1.67 1i6yA7 ARG 3 HG3 0.01 0.15 -0.23 -0.04 1.67 1.57 1i6yA7 ARG 3 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 1i6yA7 ARG 3 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1i6yA7 VAL 4 H 0.05 0.21 0.02 -0.55 8.24 7.97 1i6yA7 VAL 4 HA 0.16 0.03 0.78 -0.75 4.13 4.35 1i6yA7 VAL 4 HB 0.05 -0.01 -0.05 -0.04 2.12 2.07 1i6yA7 VAL 4 HG13 0.14 0.01 -0.15 -0.04 0.97 0.93 1i6yA7 VAL 4 HG23 0.02 0.05 -0.11 -0.04 0.95 0.87 1i6yA7 VAL 5 H 0.09 0.16 -0.03 -0.55 8.24 7.92 1i6yA7 VAL 5 HA 0.04 0.18 0.69 -0.75 4.13 4.28 1i6yA7 VAL 5 HB -0.05 0.05 -0.08 -0.04 2.12 2.00 1i6yA7 VAL 5 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1i6yA7 VAL 5 HG23 -0.03 -0.05 -0.21 -0.04 0.95 0.62 1i6yA7 ARG 6 H 0.01 0.19 0.10 -0.55 8.46 8.20 1i6yA7 ARG 6 HA 0.06 0.05 0.42 -0.75 4.34 4.11 1i6yA7 ARG 6 HB2 0.00 0.01 0.22 -0.04 1.90 2.09 1i6yA7 ARG 6 HB3 0.06 0.05 0.07 -0.04 1.80 1.93 1i6yA7 ARG 6 HG2 0.16 0.03 -0.02 -0.04 1.67 1.81 1i6yA7 ARG 6 HG3 0.07 -0.02 0.10 -0.04 1.67 1.78 1i6yA7 ARG 6 HD2 0.05 0.02 0.02 -0.04 3.22 3.28 1i6yA7 ARG 6 HD3 0.03 -0.00 0.05 -0.04 3.22 3.26 1i6yA7 GLY 7 H -1.38 0.22 0.21 -0.55 8.43 6.93 1i6yA7 GLY 7 HA2 -0.29 0.03 0.35 -0.51 4.01 3.60 1i6yA7 GLY 7 HA3 -0.21 0.20 0.75 -0.51 4.01 4.23 1i6yA7 ASP 8 H -0.42 0.20 -0.39 -0.55 8.40 7.25 1i6yA7 ASP 8 HA -0.17 0.22 0.76 -0.75 4.63 4.68 1i6yA7 ASP 8 HB2 -0.12 -0.03 -0.04 -0.04 2.71 2.48 1i6yA7 ASP 8 HB3 -0.07 -0.02 0.19 -0.04 2.70 2.76 1i6yA7 TYR 9 H -0.93 0.12 -0.05 -0.55 8.29 6.87 1i6yA7 TYR 9 HA 0.00 -0.14 0.76 -0.75 4.56 4.43 1i6yA7 TYR 9 HB2 0.00 0.04 0.12 -0.04 3.06 3.17 1i6yA7 TYR 9 HB3 0.00 -0.16 -0.07 -0.04 2.98 2.71 1i6yA7 TYR 9 HD2 0.00 0.02 -0.12 -0.04 7.15 7.00 1i6yA7 TYR 9 HE2 0.00 0.05 0.00 -0.04 6.85 6.86 1i6yA7 LEU 10 H 0.08 0.24 0.11 -0.55 8.37 8.26 1i6yA7 LEU 10 HA 0.08 0.19 0.77 -0.75 4.35 4.64 1i6yA7 LEU 10 HB2 0.04 0.00 0.18 -0.04 1.64 1.82 1i6yA7 LEU 10 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 1i6yA7 LEU 10 HG 0.06 0.06 -0.12 -0.04 1.64 1.60 1i6yA7 LEU 10 HD13 0.04 -0.02 -0.38 -0.04 0.93 0.52 1i6yA7 LEU 10 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1i6yA7 ASP 11 H 0.05 0.26 -0.11 -0.55 8.40 8.05 1i6yA7 ASP 11 HA 0.03 -0.14 0.72 -0.75 4.63 4.49 1i6yA7 ASP 11 HB2 0.03 0.19 -0.20 -0.04 2.71 2.69 1i6yA7 ASP 11 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1i6yA7 CYS 12 H 0.01 0.13 0.13 -0.55 8.50 8.22 1i6yA7 CYS 12 HA 0.01 0.04 0.21 -0.75 4.58 4.08 1i6yA7 CYS 12 HB2 0.00 0.25 0.01 -0.04 2.97 3.19 1i6yA7 CYS 12 HB3 0.00 -0.00 0.05 -0.04 2.97 2.98