============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 0.520 -3.646 -0.560 -99.200 -91.000 PHE 12 1.000 -5.939 -7.014 1.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A8 ARG 1 HA -0.01 -0.11 0.16 -0.75 4.34 3.63 1pg1A8 ARG 1 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.84 1pg1A8 ARG 1 HB3 -0.01 -0.01 -0.00 -0.04 1.80 1.74 1pg1A8 ARG 1 HG2 -0.01 -0.07 0.00 -0.04 1.67 1.56 1pg1A8 ARG 1 HG3 -0.00 -0.05 -0.00 -0.04 1.67 1.57 1pg1A8 ARG 1 HD2 -0.00 -0.08 -0.03 -0.04 3.22 3.06 1pg1A8 ARG 1 HD3 -0.00 -0.04 -0.17 -0.04 3.22 2.97 1pg1A8 GLY 2 H -0.02 0.04 -0.08 -0.55 8.43 7.84 1pg1A8 GLY 2 HA2 -0.02 0.23 0.72 -0.51 4.01 4.43 1pg1A8 GLY 2 HA3 -0.03 -0.11 0.16 -0.51 4.01 3.52 1pg1A8 GLY 3 H -0.02 0.04 -0.24 -0.55 8.43 7.67 1pg1A8 GLY 3 HA2 0.00 0.14 0.35 -0.51 4.01 3.99 1pg1A8 GLY 3 HA3 0.01 -0.14 -0.06 -0.51 4.01 3.31 1pg1A8 ARG 4 H 0.02 0.88 0.45 -0.55 8.46 9.25 1pg1A8 ARG 4 HA 0.01 0.25 0.92 -0.75 4.34 4.78 1pg1A8 ARG 4 HB2 0.02 -0.28 0.17 -0.04 1.90 1.77 1pg1A8 ARG 4 HB3 0.04 0.01 0.10 -0.04 1.80 1.91 1pg1A8 ARG 4 HG2 0.01 0.07 0.05 -0.04 1.67 1.77 1pg1A8 ARG 4 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 1pg1A8 ARG 4 HD2 0.01 0.06 0.19 -0.04 3.22 3.44 1pg1A8 ARG 4 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1pg1A8 LEU 5 H 0.05 0.52 0.40 -0.55 8.37 8.79 1pg1A8 LEU 5 HA 0.04 0.21 0.88 -0.75 4.35 4.73 1pg1A8 LEU 5 HB2 0.18 0.04 -0.02 -0.04 1.64 1.80 1pg1A8 LEU 5 HB3 0.08 0.06 -0.09 -0.04 1.64 1.65 1pg1A8 LEU 5 HG 0.28 -0.11 0.09 -0.04 1.64 1.85 1pg1A8 CYS 6 H 0.02 0.27 0.18 -0.55 8.50 8.42 1pg1A8 CYS 6 HA -0.42 0.23 1.12 -0.75 4.58 4.76 1pg1A8 CYS 6 HB2 -0.07 -0.04 0.10 -0.04 2.97 2.92 1pg1A8 CYS 6 HB3 -0.15 0.09 0.05 -0.04 2.97 2.92 1pg1A8 TYR 7 H -1.04 0.33 0.28 -0.55 8.29 7.31 1pg1A8 TYR 7 HA -0.07 0.19 0.88 -0.75 4.56 4.81 1pg1A8 TYR 7 HB2 -0.11 0.03 -0.13 -0.04 3.06 2.81 1pg1A8 TYR 7 HB3 -0.06 0.07 -0.06 -0.04 2.98 2.89 1pg1A8 TYR 7 HD2 -0.11 0.02 -0.28 -0.04 7.15 6.74 1pg1A8 TYR 7 HE2 -0.00 0.02 -0.09 -0.04 6.85 6.73 1pg1A8 CYS 8 H -0.00 0.20 0.10 -0.55 8.50 8.26 1pg1A8 CYS 8 HA -0.23 0.36 0.72 -0.75 4.58 4.67 1pg1A8 CYS 8 HB2 -0.05 0.00 0.04 -0.04 2.97 2.92 1pg1A8 CYS 8 HB3 -0.06 0.01 -0.12 -0.04 2.97 2.75 1pg1A8 ARG 9 H -0.79 0.90 0.29 -0.55 8.46 8.30 1pg1A8 ARG 9 HA -0.14 0.12 0.77 -0.75 4.34 4.33 1pg1A8 ARG 9 HB2 -1.30 0.09 0.20 -0.04 1.90 0.84 1pg1A8 ARG 9 HB3 -0.05 -0.01 0.09 -0.04 1.80 1.79 1pg1A8 ARG 9 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 1pg1A8 ARG 9 HG3 -0.10 -0.02 -0.13 -0.04 1.67 1.38 1pg1A8 ARG 9 HD2 0.21 0.01 0.00 -0.04 3.22 3.40 1pg1A8 ARG 9 HD3 0.07 0.01 -0.02 -0.04 3.22 3.25 1pg1A8 ARG 10 H -0.03 0.27 0.11 -0.55 8.46 8.25 1pg1A8 ARG 10 HA 0.03 0.04 0.39 -0.75 4.34 4.04 1pg1A8 ARG 10 HB2 0.09 -0.05 -0.21 -0.04 1.90 1.69 1pg1A8 ARG 10 HB3 0.15 0.06 0.11 -0.04 1.80 2.08 1pg1A8 ARG 10 HG2 0.04 -0.01 0.06 -0.04 1.67 1.72 1pg1A8 ARG 10 HG3 0.06 -0.00 -0.01 -0.04 1.67 1.67 1pg1A8 ARG 10 HD2 0.06 -0.00 -0.08 -0.04 3.22 3.15 1pg1A8 ARG 10 HD3 0.06 0.05 -0.41 -0.04 3.22 2.89 1pg1A8 ARG 11 H 0.21 0.95 0.47 -0.55 8.46 9.54 1pg1A8 ARG 11 HA 0.07 0.14 0.59 -0.75 4.34 4.39 1pg1A8 ARG 11 HB2 0.11 -0.05 -0.16 -0.04 1.90 1.77 1pg1A8 ARG 11 HB3 0.14 -0.00 0.06 -0.04 1.80 1.95 1pg1A8 ARG 11 HG2 0.05 0.10 0.10 -0.04 1.67 1.88 1pg1A8 ARG 11 HG3 0.05 -0.03 0.02 -0.04 1.67 1.67 1pg1A8 ARG 11 HD2 0.05 -0.00 0.11 -0.04 3.22 3.34 1pg1A8 ARG 11 HD3 0.04 -0.01 0.06 -0.04 3.22 3.26 1pg1A8 PHE 12 H -0.02 0.19 -0.10 -0.55 8.34 7.85 1pg1A8 PHE 12 HA 0.00 0.15 0.77 -0.75 4.62 4.79 1pg1A8 PHE 12 HB2 -0.00 0.06 0.03 -0.04 3.15 3.19 1pg1A8 PHE 12 HB3 0.01 0.07 -0.21 -0.04 3.06 2.89 1pg1A8 PHE 12 HD2 0.01 0.01 -0.07 -0.04 7.28 7.20 1pg1A8 PHE 12 HE2 0.05 -0.01 0.01 -0.04 7.38 7.40 1pg1A8 PHE 12 HZ 0.07 -0.01 0.02 -0.04 7.32 7.36 1pg1A8 CYS 13 H 0.04 0.19 0.12 -0.55 8.50 8.30 1pg1A8 CYS 13 HA -0.19 0.19 0.63 -0.75 4.58 4.46 1pg1A8 CYS 13 HB2 -0.03 -0.01 0.10 -0.04 2.97 2.99 1pg1A8 CYS 13 HB3 -0.08 0.06 -0.12 -0.04 2.97 2.79 1pg1A8 VAL 14 H -0.39 0.84 0.46 -0.55 8.24 8.61 1pg1A8 VAL 14 HA -0.09 0.21 0.92 -0.75 4.13 4.41 1pg1A8 VAL 14 HB -0.77 -0.01 0.16 -0.04 2.12 1.46 1pg1A8 VAL 14 HG13 -0.09 -0.01 -0.05 -0.04 0.97 0.78 1pg1A8 VAL 14 HG23 0.20 0.05 -0.12 -0.04 0.95 1.04 1pg1A8 CYS 15 H -0.15 0.22 0.13 -0.55 8.50 8.16 1pg1A8 CYS 15 HA -0.22 0.25 0.99 -0.75 4.58 4.84 1pg1A8 CYS 15 HB2 -0.07 0.04 0.09 -0.04 2.97 2.99 1pg1A8 CYS 15 HB3 -0.06 -0.19 0.05 -0.04 2.97 2.73 1pg1A8 VAL 16 H -0.05 0.88 0.40 -0.55 8.24 8.92 1pg1A8 VAL 16 HA 0.03 0.24 1.02 -0.75 4.13 4.66 1pg1A8 VAL 16 HB 0.14 0.04 -0.02 -0.04 2.12 2.23 1pg1A8 VAL 16 HG13 0.26 0.02 0.03 -0.04 0.97 1.24 1pg1A8 VAL 16 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 1pg1A8 GLY 17 H 0.03 0.31 0.15 -0.55 8.43 8.38 1pg1A8 GLY 17 HA2 0.03 0.05 0.92 -0.51 4.01 4.50 1pg1A8 GLY 17 HA3 0.02 0.12 0.31 -0.51 4.01 3.95 1pg1A8 ARG 18 H 0.03 0.16 0.00 -0.55 8.46 8.10 1pg1A8 ARG 18 HA 0.02 0.15 0.35 -0.75 4.34 4.11 1pg1A8 ARG 18 HB2 0.02 -0.03 0.04 -0.04 1.90 1.90 1pg1A8 ARG 18 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 1pg1A8 ARG 18 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 1pg1A8 ARG 18 HG3 0.02 -0.00 0.01 -0.04 1.67 1.65 1pg1A8 ARG 18 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1pg1A8 ARG 18 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20