============================================================================= 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 7.328 4.822 -10.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA4 CYS 2 H 0.02 0.02 0.09 -0.55 8.50 8.08 1i6yA4 CYS 2 HA 0.02 -0.13 0.20 -0.75 4.58 3.92 1i6yA4 CYS 2 HB2 0.03 0.00 0.06 -0.04 2.97 3.02 1i6yA4 CYS 2 HB3 0.07 0.23 0.06 -0.04 2.97 3.29 1i6yA4 ARG 3 H 0.06 -0.02 0.17 -0.55 8.46 8.12 1i6yA4 ARG 3 HA 0.05 0.20 0.77 -0.75 4.34 4.61 1i6yA4 ARG 3 HB2 0.06 -0.08 0.16 -0.04 1.90 2.00 1i6yA4 ARG 3 HB3 0.07 -0.05 0.12 -0.04 1.80 1.90 1i6yA4 ARG 3 HG2 0.03 0.03 0.06 -0.04 1.67 1.74 1i6yA4 ARG 3 HG3 0.03 0.02 -0.10 -0.04 1.67 1.58 1i6yA4 ARG 3 HD2 0.03 -0.06 0.02 -0.04 3.22 3.16 1i6yA4 ARG 3 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 1i6yA4 VAL 4 H 0.04 0.13 0.07 -0.55 8.24 7.93 1i6yA4 VAL 4 HA -0.02 0.22 0.80 -0.75 4.13 4.37 1i6yA4 VAL 4 HB -0.02 0.10 -0.21 -0.04 2.12 1.95 1i6yA4 VAL 4 HG13 -0.04 -0.01 0.06 -0.04 0.97 0.94 1i6yA4 VAL 4 HG23 -0.29 -0.01 0.03 -0.04 0.95 0.65 1i6yA4 VAL 5 H 0.14 0.12 -0.07 -0.55 8.24 7.88 1i6yA4 VAL 5 HA -0.02 0.14 0.68 -0.75 4.13 4.18 1i6yA4 VAL 5 HB 0.04 0.07 -0.08 -0.04 2.12 2.11 1i6yA4 VAL 5 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 1i6yA4 VAL 5 HG23 0.11 -0.05 -0.05 -0.04 0.95 0.92 1i6yA4 ARG 6 H -0.04 0.18 0.12 -0.55 8.46 8.17 1i6yA4 ARG 6 HA -0.05 0.03 0.39 -0.75 4.34 3.95 1i6yA4 ARG 6 HB2 -0.02 0.04 0.03 -0.04 1.90 1.91 1i6yA4 ARG 6 HB3 -0.07 0.05 0.09 -0.04 1.80 1.83 1i6yA4 ARG 6 HG2 -0.01 -0.08 0.22 -0.04 1.67 1.76 1i6yA4 ARG 6 HG3 -0.01 0.03 0.09 -0.04 1.67 1.75 1i6yA4 ARG 6 HD2 -0.03 0.03 0.06 -0.04 3.22 3.24 1i6yA4 ARG 6 HD3 -0.04 0.01 0.13 -0.04 3.22 3.28 1i6yA4 GLY 7 H 0.17 0.17 0.12 -0.55 8.43 8.33 1i6yA4 GLY 7 HA2 0.07 0.01 0.34 -0.51 4.01 3.92 1i6yA4 GLY 7 HA3 0.05 0.20 0.74 -0.51 4.01 4.49 1i6yA4 ASP 8 H 0.15 0.30 -0.35 -0.55 8.40 7.95 1i6yA4 ASP 8 HA 0.02 0.07 0.59 -0.75 4.63 4.56 1i6yA4 ASP 8 HB2 0.04 -0.02 -0.14 -0.04 2.71 2.55 1i6yA4 ASP 8 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 1i6yA4 TYR 9 H -0.14 0.18 0.05 -0.55 8.29 7.83 1i6yA4 TYR 9 HA 0.00 0.12 0.78 -0.75 4.56 4.71 1i6yA4 TYR 9 HB2 0.00 0.12 -0.22 -0.04 3.06 2.92 1i6yA4 TYR 9 HB3 0.00 0.20 -0.11 -0.04 2.98 3.03 1i6yA4 TYR 9 HD2 0.00 0.10 0.04 -0.04 7.15 7.26 1i6yA4 TYR 9 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 1i6yA4 LEU 10 H -0.27 0.11 -0.08 -0.55 8.37 7.59 1i6yA4 LEU 10 HA -0.19 0.23 0.89 -0.75 4.35 4.53 1i6yA4 LEU 10 HB2 -0.43 -0.08 0.11 -0.04 1.64 1.20 1i6yA4 LEU 10 HB3 -0.20 0.06 0.22 -0.04 1.64 1.69 1i6yA4 LEU 10 HG -0.70 0.02 -0.16 -0.04 1.64 0.76 1i6yA4 LEU 10 HD13 -0.23 0.00 -0.01 -0.04 0.93 0.66 1i6yA4 LEU 10 HD23 -0.10 0.01 0.01 -0.04 0.89 0.78 1i6yA4 ASP 11 H -0.04 0.02 -0.20 -0.55 8.40 7.63 1i6yA4 ASP 11 HA -0.04 0.27 0.88 -0.75 4.63 4.98 1i6yA4 ASP 11 HB2 -0.03 0.00 -0.17 -0.04 2.71 2.48 1i6yA4 ASP 11 HB3 -0.01 -0.09 0.00 -0.04 2.70 2.56 1i6yA4 CYS 12 H -0.01 -0.08 0.04 -0.55 8.50 7.90 1i6yA4 CYS 12 HA 0.00 -0.00 0.21 -0.75 4.58 4.04 1i6yA4 CYS 12 HB2 -0.01 0.11 -0.66 -0.04 2.97 2.37 1i6yA4 CYS 12 HB3 -0.00 0.05 0.07 -0.04 2.97 3.05