============================================================================= 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 6.675 6.514 -10.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA10 CYS 2 H -0.00 0.06 0.05 -0.55 8.50 8.07 1i6yA10 CYS 2 HA 0.00 0.24 0.32 -0.75 4.58 4.39 1i6yA10 CYS 2 HB2 0.00 -0.02 0.16 -0.04 2.97 3.08 1i6yA10 CYS 2 HB3 0.00 -0.34 0.22 -0.04 2.97 2.81 1i6yA10 ARG 3 H -0.01 0.11 0.05 -0.55 8.46 8.06 1i6yA10 ARG 3 HA -0.01 0.16 0.72 -0.75 4.34 4.45 1i6yA10 ARG 3 HB2 -0.01 -0.04 -0.06 -0.04 1.90 1.75 1i6yA10 ARG 3 HB3 -0.02 -0.01 0.20 -0.04 1.80 1.93 1i6yA10 ARG 3 HG2 -0.01 0.30 -0.05 -0.04 1.67 1.87 1i6yA10 ARG 3 HG3 -0.01 -0.03 -0.07 -0.04 1.67 1.53 1i6yA10 ARG 3 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 1i6yA10 ARG 3 HD3 -0.01 -0.02 0.10 -0.04 3.22 3.25 1i6yA10 VAL 4 H -0.03 0.18 0.04 -0.55 8.24 7.88 1i6yA10 VAL 4 HA -0.07 0.14 0.67 -0.75 4.13 4.12 1i6yA10 VAL 4 HB -0.05 0.07 -0.25 -0.04 2.12 1.84 1i6yA10 VAL 4 HG13 -0.05 -0.08 -0.07 -0.04 0.97 0.74 1i6yA10 VAL 4 HG23 -0.11 0.03 -0.03 -0.04 0.95 0.80 1i6yA10 VAL 5 H -0.18 0.15 -0.01 -0.55 8.24 7.65 1i6yA10 VAL 5 HA -0.30 0.11 0.77 -0.75 4.13 3.95 1i6yA10 VAL 5 HB -0.07 0.09 -0.13 -0.04 2.12 1.97 1i6yA10 VAL 5 HG13 -0.10 0.06 0.04 -0.04 0.97 0.93 1i6yA10 VAL 5 HG23 -0.06 -0.00 -0.05 -0.04 0.95 0.80 1i6yA10 ARG 6 H -0.27 0.15 0.11 -0.55 8.46 7.89 1i6yA10 ARG 6 HA -0.59 0.06 0.48 -0.75 4.34 3.54 1i6yA10 ARG 6 HB2 -0.01 0.03 0.11 -0.04 1.90 1.98 1i6yA10 ARG 6 HB3 -0.09 0.01 0.18 -0.04 1.80 1.86 1i6yA10 ARG 6 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 1i6yA10 ARG 6 HG3 -0.01 0.04 -0.23 -0.04 1.67 1.43 1i6yA10 ARG 6 HD2 0.25 -0.07 0.09 -0.04 3.22 3.44 1i6yA10 ARG 6 HD3 0.16 0.02 0.02 -0.04 3.22 3.38 1i6yA10 GLY 7 H -0.06 0.18 0.11 -0.55 8.43 8.11 1i6yA10 GLY 7 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1i6yA10 GLY 7 HA3 -0.06 0.20 0.73 -0.51 4.01 4.37 1i6yA10 ASP 8 H -0.30 0.22 -0.98 -0.55 8.40 6.79 1i6yA10 ASP 8 HA 0.01 0.10 0.52 -0.75 4.63 4.50 1i6yA10 ASP 8 HB2 -0.08 -0.05 -0.21 -0.04 2.71 2.34 1i6yA10 ASP 8 HB3 -0.04 -0.03 -0.05 -0.04 2.70 2.54 1i6yA10 TYR 9 H 0.21 0.11 -0.00 -0.55 8.29 8.07 1i6yA10 TYR 9 HA 0.00 0.09 0.58 -0.75 4.56 4.47 1i6yA10 TYR 9 HB2 0.00 -0.01 0.22 -0.04 3.06 3.22 1i6yA10 TYR 9 HB3 0.00 -0.01 0.09 -0.04 2.98 3.02 1i6yA10 TYR 9 HD2 0.00 -0.02 0.00 -0.04 7.15 7.09 1i6yA10 TYR 9 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.72 1i6yA10 LEU 10 H 0.01 0.36 0.01 -0.55 8.37 8.20 1i6yA10 LEU 10 HA 0.05 0.20 0.72 -0.75 4.35 4.57 1i6yA10 LEU 10 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 1i6yA10 LEU 10 HB3 0.02 0.00 0.10 -0.04 1.64 1.72 1i6yA10 LEU 10 HG 0.05 0.30 -0.41 -0.04 1.64 1.53 1i6yA10 LEU 10 HD13 0.01 0.05 -0.59 -0.04 0.93 0.36 1i6yA10 LEU 10 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 1i6yA10 ASP 11 H 0.06 0.12 -0.02 -0.55 8.40 8.01 1i6yA10 ASP 11 HA 0.01 0.07 0.57 -0.75 4.63 4.53 1i6yA10 ASP 11 HB2 0.04 0.06 0.10 -0.04 2.71 2.86 1i6yA10 ASP 11 HB3 0.04 0.00 0.08 -0.04 2.70 2.78 1i6yA10 CYS 12 H 0.01 0.19 0.09 -0.55 8.50 8.25 1i6yA10 CYS 12 HA 0.01 0.22 0.58 -0.75 4.58 4.63 1i6yA10 CYS 12 HB2 0.01 0.04 0.15 -0.04 2.97 3.13 1i6yA10 CYS 12 HB3 0.01 0.01 0.09 -0.04 2.97 3.04