============================================================================= 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 7.316 6.161 -10.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA6 CYS 2 H 0.00 0.07 0.08 -0.55 8.50 8.11 1i6yA6 CYS 2 HA -0.00 -0.06 0.21 -0.75 4.58 3.97 1i6yA6 CYS 2 HB2 0.01 0.01 -0.03 -0.04 2.97 2.92 1i6yA6 CYS 2 HB3 0.01 0.01 -0.22 -0.04 2.97 2.73 1i6yA6 ARG 3 H -0.01 0.19 0.16 -0.55 8.46 8.25 1i6yA6 ARG 3 HA -0.01 0.20 0.83 -0.75 4.34 4.60 1i6yA6 ARG 3 HB2 -0.02 -0.03 -0.02 -0.04 1.90 1.79 1i6yA6 ARG 3 HB3 -0.03 0.02 -0.00 -0.04 1.80 1.75 1i6yA6 ARG 3 HG2 -0.01 0.00 0.07 -0.04 1.67 1.69 1i6yA6 ARG 3 HG3 -0.01 0.10 -0.31 -0.04 1.67 1.41 1i6yA6 ARG 3 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1i6yA6 ARG 3 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.15 1i6yA6 VAL 4 H -0.04 0.24 0.17 -0.55 8.24 8.06 1i6yA6 VAL 4 HA -0.10 0.08 0.86 -0.75 4.13 4.22 1i6yA6 VAL 4 HB -0.01 0.03 -0.25 -0.04 2.12 1.85 1i6yA6 VAL 4 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1i6yA6 VAL 4 HG23 -0.20 -0.03 0.04 -0.04 0.95 0.73 1i6yA6 VAL 5 H -0.33 0.22 0.18 -0.55 8.24 7.76 1i6yA6 VAL 5 HA -0.17 0.20 0.88 -0.75 4.13 4.28 1i6yA6 VAL 5 HB -0.14 -0.06 -0.16 -0.04 2.12 1.72 1i6yA6 VAL 5 HG13 -0.07 0.02 -0.03 -0.04 0.97 0.84 1i6yA6 VAL 5 HG23 -0.11 0.07 -0.03 -0.04 0.95 0.84 1i6yA6 ARG 6 H -0.15 0.21 0.07 -0.55 8.46 8.05 1i6yA6 ARG 6 HA -0.22 0.06 0.58 -0.75 4.34 4.00 1i6yA6 ARG 6 HB2 0.06 0.05 0.07 -0.04 1.90 2.03 1i6yA6 ARG 6 HB3 -0.00 0.02 0.07 -0.04 1.80 1.85 1i6yA6 ARG 6 HG2 -0.04 0.00 0.14 -0.04 1.67 1.73 1i6yA6 ARG 6 HG3 -0.03 0.00 0.24 -0.04 1.67 1.84 1i6yA6 ARG 6 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 1i6yA6 ARG 6 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1i6yA6 GLY 7 H 0.06 0.22 0.14 -0.55 8.43 8.30 1i6yA6 GLY 7 HA2 0.10 0.02 0.31 -0.51 4.01 3.93 1i6yA6 GLY 7 HA3 0.02 0.21 0.72 -0.51 4.01 4.45 1i6yA6 ASP 8 H -0.12 0.25 -0.32 -0.55 8.40 7.66 1i6yA6 ASP 8 HA 0.07 0.16 0.70 -0.75 4.63 4.80 1i6yA6 ASP 8 HB2 -0.05 -0.06 -0.01 -0.04 2.71 2.56 1i6yA6 ASP 8 HB3 -0.01 0.02 0.04 -0.04 2.70 2.70 1i6yA6 TYR 9 H 0.33 0.17 0.05 -0.55 8.29 8.28 1i6yA6 TYR 9 HA 0.00 -0.04 0.68 -0.75 4.56 4.45 1i6yA6 TYR 9 HB2 0.00 0.03 0.21 -0.04 3.06 3.26 1i6yA6 TYR 9 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 1i6yA6 TYR 9 HD2 0.00 -0.02 0.00 -0.04 7.15 7.09 1i6yA6 TYR 9 HE2 0.00 -0.02 0.00 -0.04 6.85 6.79 1i6yA6 LEU 10 H -0.01 0.15 0.23 -0.55 8.37 8.20 1i6yA6 LEU 10 HA 0.05 0.16 0.70 -0.75 4.35 4.50 1i6yA6 LEU 10 HB2 0.01 -0.01 0.18 -0.04 1.64 1.78 1i6yA6 LEU 10 HB3 0.02 0.06 -0.22 -0.04 1.64 1.46 1i6yA6 LEU 10 HG -0.02 -0.00 0.06 -0.04 1.64 1.64 1i6yA6 LEU 10 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 1i6yA6 LEU 10 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1i6yA6 ASP 11 H 0.07 0.10 -0.07 -0.55 8.40 7.96 1i6yA6 ASP 11 HA 0.01 0.16 0.75 -0.75 4.63 4.81 1i6yA6 ASP 11 HB2 0.02 0.02 -0.11 -0.04 2.71 2.61 1i6yA6 ASP 11 HB3 0.01 0.06 -0.27 -0.04 2.70 2.46 1i6yA6 CYS 12 H 0.02 0.31 -0.16 -0.55 8.50 8.12 1i6yA6 CYS 12 HA 0.01 0.05 0.15 -0.75 4.58 4.04 1i6yA6 CYS 12 HB2 0.02 0.17 -0.46 -0.04 2.97 2.65 1i6yA6 CYS 12 HB3 0.01 0.01 0.05 -0.04 2.97 3.01