============================================================================= 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 2.753 1.011 -9.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA1 CYS 2 H -0.04 0.21 0.11 -0.55 8.50 8.23 1i6yA1 CYS 2 HA -0.18 -0.14 0.21 -0.75 4.58 3.71 1i6yA1 CYS 2 HB2 -0.10 0.04 0.06 -0.04 2.97 2.93 1i6yA1 CYS 2 HB3 -0.43 0.01 -0.13 -0.04 2.97 2.38 1i6yA1 ARG 3 H -0.06 0.12 0.02 -0.55 8.46 7.99 1i6yA1 ARG 3 HA 0.06 0.16 0.66 -0.75 4.34 4.46 1i6yA1 ARG 3 HB2 0.02 0.01 0.09 -0.04 1.90 1.99 1i6yA1 ARG 3 HB3 0.07 0.14 0.23 -0.04 1.80 2.19 1i6yA1 ARG 3 HG2 0.06 -0.10 0.05 -0.04 1.67 1.64 1i6yA1 ARG 3 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 1i6yA1 ARG 3 HD2 0.03 0.04 0.05 -0.04 3.22 3.30 1i6yA1 ARG 3 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 1i6yA1 VAL 4 H 0.16 0.22 0.02 -0.55 8.24 8.10 1i6yA1 VAL 4 HA 0.15 0.25 0.68 -0.75 4.13 4.45 1i6yA1 VAL 4 HB 0.01 -0.16 0.05 -0.04 2.12 1.97 1i6yA1 VAL 4 HG13 0.00 0.04 0.01 -0.04 0.97 0.98 1i6yA1 VAL 4 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 1i6yA1 VAL 5 H -0.19 0.24 0.10 -0.55 8.24 7.83 1i6yA1 VAL 5 HA 0.10 -0.02 0.74 -0.75 4.13 4.19 1i6yA1 VAL 5 HB -0.17 0.06 0.07 -0.04 2.12 2.04 1i6yA1 VAL 5 HG13 -0.03 0.02 0.09 -0.04 0.97 1.01 1i6yA1 VAL 5 HG23 -0.81 0.01 -0.09 -0.04 0.95 0.02 1i6yA1 ARG 6 H -0.01 0.09 -0.20 -0.55 8.46 7.78 1i6yA1 ARG 6 HA -0.01 0.10 0.40 -0.75 4.34 4.09 1i6yA1 ARG 6 HB2 -0.01 -0.07 0.12 -0.04 1.90 1.90 1i6yA1 ARG 6 HB3 0.01 0.07 0.17 -0.04 1.80 2.00 1i6yA1 ARG 6 HG2 -0.00 0.05 0.02 -0.04 1.67 1.70 1i6yA1 ARG 6 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 1i6yA1 ARG 6 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1i6yA1 ARG 6 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1i6yA1 GLY 7 H 0.02 0.66 0.44 -0.55 8.43 9.00 1i6yA1 GLY 7 HA2 0.03 0.03 0.35 -0.51 4.01 3.90 1i6yA1 GLY 7 HA3 0.02 0.06 0.43 -0.51 4.01 4.01 1i6yA1 ASP 8 H 0.07 -0.09 -0.57 -0.55 8.40 7.26 1i6yA1 ASP 8 HA 0.05 0.19 0.75 -0.75 4.63 4.86 1i6yA1 ASP 8 HB2 0.07 -0.20 -0.51 -0.04 2.71 2.03 1i6yA1 ASP 8 HB3 0.09 -0.30 0.04 -0.04 2.70 2.49 1i6yA1 TYR 9 H 0.19 -0.21 0.25 -0.55 8.29 7.97 1i6yA1 TYR 9 HA 0.00 -0.02 0.51 -0.75 4.56 4.29 1i6yA1 TYR 9 HB2 0.00 -0.14 0.04 -0.04 3.06 2.92 1i6yA1 TYR 9 HB3 0.00 0.09 -0.15 -0.04 2.98 2.88 1i6yA1 TYR 9 HD2 0.00 0.08 -0.47 -0.04 7.15 6.73 1i6yA1 TYR 9 HE2 0.00 0.31 -0.26 -0.04 6.85 6.86 1i6yA1 LEU 10 H -0.44 -0.01 0.05 -0.55 8.37 7.42 1i6yA1 LEU 10 HA -0.04 0.26 0.70 -0.75 4.35 4.52 1i6yA1 LEU 10 HB2 -0.21 -0.15 0.24 -0.04 1.64 1.48 1i6yA1 LEU 10 HB3 -0.08 0.08 0.13 -0.04 1.64 1.73 1i6yA1 LEU 10 HG -0.08 0.04 0.02 -0.04 1.64 1.57 1i6yA1 LEU 10 HD13 -0.03 0.05 -0.22 -0.04 0.93 0.68 1i6yA1 LEU 10 HD23 -0.18 0.06 0.05 -0.04 0.89 0.78 1i6yA1 ASP 11 H -0.11 0.10 0.12 -0.55 8.40 7.96 1i6yA1 ASP 11 HA 0.01 0.25 0.78 -0.75 4.63 4.93 1i6yA1 ASP 11 HB2 -0.02 -0.00 -0.13 -0.04 2.71 2.51 1i6yA1 ASP 11 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 1i6yA1 CYS 12 H -0.19 -0.04 -0.06 -0.55 8.50 7.67 1i6yA1 CYS 12 HA -0.00 0.26 0.58 -0.75 4.58 4.67 1i6yA1 CYS 12 HB2 -0.04 0.08 0.05 -0.04 2.97 3.02 1i6yA1 CYS 12 HB3 -0.11 0.00 0.00 -0.04 2.97 2.82