============================================================================= 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 0.750 -4.127 -1.234 -99.200 -91.000 PHE 12 1.000 -5.879 -6.654 2.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A11 ARG 1 HA -0.00 -0.04 0.22 -0.75 4.34 3.76 1pg1A11 ARG 1 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 1pg1A11 ARG 1 HB3 -0.00 -0.10 0.12 -0.04 1.80 1.78 1pg1A11 ARG 1 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.61 1pg1A11 ARG 1 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 1pg1A11 ARG 1 HD2 0.00 -0.08 -0.02 -0.04 3.22 3.08 1pg1A11 ARG 1 HD3 -0.00 0.21 -0.43 -0.04 3.22 2.95 1pg1A11 GLY 2 H -0.00 0.03 0.07 -0.55 8.43 7.99 1pg1A11 GLY 2 HA2 -0.00 -0.10 0.37 -0.51 4.01 3.76 1pg1A11 GLY 2 HA3 -0.01 0.20 0.79 -0.51 4.01 4.48 1pg1A11 GLY 3 H -0.01 0.01 0.12 -0.55 8.43 8.01 1pg1A11 GLY 3 HA2 -0.00 0.12 0.48 -0.51 4.01 4.09 1pg1A11 GLY 3 HA3 -0.01 -0.08 0.35 -0.51 4.01 3.76 1pg1A11 ARG 4 H -0.01 -0.06 0.04 -0.55 8.46 7.88 1pg1A11 ARG 4 HA -0.03 0.10 0.59 -0.75 4.34 4.24 1pg1A11 ARG 4 HB2 -0.03 0.28 -0.05 -0.04 1.90 2.07 1pg1A11 ARG 4 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 1pg1A11 ARG 4 HG2 -0.02 -0.12 0.08 -0.04 1.67 1.57 1pg1A11 ARG 4 HG3 -0.02 -0.01 -0.15 -0.04 1.67 1.45 1pg1A11 ARG 4 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1pg1A11 ARG 4 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.11 1pg1A11 LEU 5 H -0.09 0.55 0.32 -0.55 8.37 8.60 1pg1A11 LEU 5 HA -0.09 0.14 0.54 -0.75 4.35 4.19 1pg1A11 LEU 5 HB2 -0.10 -0.01 -0.03 -0.04 1.64 1.46 1pg1A11 LEU 5 HB3 -0.03 0.20 -0.18 -0.04 1.64 1.59 1pg1A11 LEU 5 HG -0.17 -0.20 0.14 -0.04 1.64 1.37 1pg1A11 CYS 6 H -0.18 0.26 0.12 -0.55 8.50 8.15 1pg1A11 CYS 6 HA -0.52 0.49 1.03 -0.75 4.58 4.83 1pg1A11 CYS 6 HB2 -0.13 -0.01 -0.08 -0.04 2.97 2.72 1pg1A11 CYS 6 HB3 -0.16 -0.01 -0.25 -0.04 2.97 2.50 1pg1A11 TYR 7 H -0.83 0.64 0.31 -0.55 8.29 7.86 1pg1A11 TYR 7 HA -0.08 0.19 0.95 -0.75 4.56 4.87 1pg1A11 TYR 7 HB2 -0.12 0.01 -0.15 -0.04 3.06 2.77 1pg1A11 TYR 7 HB3 -0.07 0.05 -0.00 -0.04 2.98 2.92 1pg1A11 TYR 7 HD2 -0.14 -0.04 0.04 -0.04 7.15 6.96 1pg1A11 TYR 7 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.72 1pg1A11 CYS 8 H 0.02 0.20 0.09 -0.55 8.50 8.26 1pg1A11 CYS 8 HA -0.14 0.18 0.30 -0.75 4.58 4.17 1pg1A11 CYS 8 HB2 -0.02 0.01 0.10 -0.04 2.97 3.02 1pg1A11 CYS 8 HB3 -0.02 0.02 -0.12 -0.04 2.97 2.81 1pg1A11 ARG 9 H -0.56 1.01 0.35 -0.55 8.46 8.70 1pg1A11 ARG 9 HA -0.11 0.11 0.74 -0.75 4.34 4.33 1pg1A11 ARG 9 HB2 -1.05 0.11 0.25 -0.04 1.90 1.16 1pg1A11 ARG 9 HB3 0.07 -0.02 0.10 -0.04 1.80 1.91 1pg1A11 ARG 9 HG2 -0.14 0.01 0.01 -0.04 1.67 1.51 1pg1A11 ARG 9 HG3 -0.29 -0.02 -0.13 -0.04 1.67 1.19 1pg1A11 ARG 9 HD2 -0.10 0.01 0.03 -0.04 3.22 3.12 1pg1A11 ARG 9 HD3 -0.06 -0.00 0.00 -0.04 3.22 3.12 1pg1A11 ARG 10 H -0.00 0.28 0.12 -0.55 8.46 8.30 1pg1A11 ARG 10 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1pg1A11 ARG 10 HB2 0.10 -0.05 -0.27 -0.04 1.90 1.64 1pg1A11 ARG 10 HB3 0.13 0.06 0.10 -0.04 1.80 2.04 1pg1A11 ARG 10 HG2 0.04 -0.01 0.07 -0.04 1.67 1.72 1pg1A11 ARG 10 HG3 0.05 0.00 -0.01 -0.04 1.67 1.66 1pg1A11 ARG 10 HD2 0.04 -0.00 -0.06 -0.04 3.22 3.16 1pg1A11 ARG 10 HD3 0.05 0.04 -0.23 -0.04 3.22 3.05 1pg1A11 ARG 11 H 0.28 0.96 0.46 -0.55 8.46 9.61 1pg1A11 ARG 11 HA 0.09 0.14 0.62 -0.75 4.34 4.44 1pg1A11 ARG 11 HB2 0.09 -0.01 -0.20 -0.04 1.90 1.73 1pg1A11 ARG 11 HB3 0.13 0.01 0.02 -0.04 1.80 1.91 1pg1A11 ARG 11 HG2 0.07 -0.01 0.18 -0.04 1.67 1.87 1pg1A11 ARG 11 HG3 0.05 0.00 0.05 -0.04 1.67 1.73 1pg1A11 ARG 11 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1pg1A11 ARG 11 HD3 0.03 -0.01 0.01 -0.04 3.22 3.22 1pg1A11 PHE 12 H 0.19 0.22 -0.10 -0.55 8.34 8.10 1pg1A11 PHE 12 HA 0.02 0.13 0.71 -0.75 4.62 4.73 1pg1A11 PHE 12 HB2 0.03 0.04 -0.01 -0.04 3.15 3.17 1pg1A11 PHE 12 HB3 0.02 0.08 -0.24 -0.04 3.06 2.88 1pg1A11 PHE 12 HD2 0.03 0.02 -0.01 -0.04 7.28 7.28 1pg1A11 PHE 12 HE2 0.04 0.00 0.03 -0.04 7.38 7.42 1pg1A11 PHE 12 HZ 0.03 -0.00 0.03 -0.04 7.32 7.34 1pg1A11 CYS 13 H 0.06 0.20 0.08 -0.55 8.50 8.29 1pg1A11 CYS 13 HA -0.13 0.27 0.46 -0.75 4.58 4.43 1pg1A11 CYS 13 HB2 -0.00 -0.00 0.08 -0.04 2.97 3.00 1pg1A11 CYS 13 HB3 -0.04 0.02 -0.13 -0.04 2.97 2.78 1pg1A11 VAL 14 H -0.16 0.91 0.42 -0.55 8.24 8.86 1pg1A11 VAL 14 HA 0.02 0.15 0.93 -0.75 4.13 4.48 1pg1A11 VAL 14 HB 0.13 -0.03 0.03 -0.04 2.12 2.20 1pg1A11 VAL 14 HG13 0.38 0.01 -0.01 -0.04 0.97 1.30 1pg1A11 VAL 14 HG23 -0.40 0.04 0.10 -0.04 0.95 0.65 1pg1A11 CYS 15 H -0.06 0.20 0.19 -0.55 8.50 8.28 1pg1A11 CYS 15 HA -0.29 0.38 1.41 -0.75 4.58 5.32 1pg1A11 CYS 15 HB2 -0.10 -0.05 -0.06 -0.04 2.97 2.72 1pg1A11 CYS 15 HB3 -0.07 -0.02 0.09 -0.04 2.97 2.93 1pg1A11 VAL 16 H -0.19 0.92 0.49 -0.55 8.24 8.91 1pg1A11 VAL 16 HA -0.03 0.21 0.90 -0.75 4.13 4.46 1pg1A11 VAL 16 HB -0.01 -0.10 0.03 -0.04 2.12 2.00 1pg1A11 VAL 16 HG13 0.02 0.02 0.07 -0.04 0.97 1.03 1pg1A11 VAL 16 HG23 -0.04 0.04 -0.16 -0.04 0.95 0.75 1pg1A11 GLY 17 H -0.01 0.18 0.10 -0.55 8.43 8.15 1pg1A11 GLY 17 HA2 -0.02 0.07 0.79 -0.51 4.01 4.34 1pg1A11 GLY 17 HA3 -0.01 0.09 0.38 -0.51 4.01 3.95 1pg1A11 ARG 18 H 0.00 0.14 -0.05 -0.55 8.46 8.00 1pg1A11 ARG 18 HA 0.01 0.23 0.57 -0.75 4.34 4.39 1pg1A11 ARG 18 HB2 0.02 -0.06 0.06 -0.04 1.90 1.87 1pg1A11 ARG 18 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 1pg1A11 ARG 18 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 1pg1A11 ARG 18 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 1pg1A11 ARG 18 HD2 0.01 0.03 0.06 -0.04 3.22 3.28 1pg1A11 ARG 18 HD3 0.01 0.01 0.03 -0.04 3.22 3.23