============================================================================= 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 0.990 -3.451 -1.001 -99.200 -91.000 PHE 12 1.000 -5.623 -7.035 2.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A17 ARG 1 HA 0.00 -0.07 0.19 -0.75 4.34 3.71 1pg1A17 ARG 1 HB2 0.00 -0.01 0.02 -0.04 1.90 1.88 1pg1A17 ARG 1 HB3 0.00 -0.01 -0.12 -0.04 1.80 1.63 1pg1A17 ARG 1 HG2 0.00 -0.12 0.04 -0.04 1.67 1.55 1pg1A17 ARG 1 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 1pg1A17 ARG 1 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1pg1A17 ARG 1 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.08 1pg1A17 GLY 2 H 0.01 0.08 0.06 -0.55 8.43 8.03 1pg1A17 GLY 2 HA2 0.01 0.10 0.52 -0.51 4.01 4.13 1pg1A17 GLY 2 HA3 0.01 -0.03 0.41 -0.51 4.01 3.89 1pg1A17 GLY 3 H 0.01 0.32 0.27 -0.55 8.43 8.49 1pg1A17 GLY 3 HA2 0.01 0.12 0.61 -0.51 4.01 4.24 1pg1A17 GLY 3 HA3 0.01 -0.06 0.35 -0.51 4.01 3.80 1pg1A17 ARG 4 H 0.02 0.30 -0.28 -0.55 8.46 7.95 1pg1A17 ARG 4 HA 0.06 0.04 0.48 -0.75 4.34 4.17 1pg1A17 ARG 4 HB2 0.04 0.08 0.23 -0.04 1.90 2.20 1pg1A17 ARG 4 HB3 0.03 -0.00 0.12 -0.04 1.80 1.90 1pg1A17 ARG 4 HG2 0.02 -0.05 0.01 -0.04 1.67 1.62 1pg1A17 ARG 4 HG3 0.03 0.01 0.06 -0.04 1.67 1.73 1pg1A17 ARG 4 HD2 0.03 0.04 -0.17 -0.04 3.22 3.08 1pg1A17 ARG 4 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 1pg1A17 LEU 5 H 0.10 0.66 0.38 -0.55 8.37 8.96 1pg1A17 LEU 5 HA 0.08 0.03 0.42 -0.75 4.35 4.14 1pg1A17 LEU 5 HB2 0.15 -0.06 0.05 -0.04 1.64 1.74 1pg1A17 LEU 5 HB3 0.07 0.25 0.03 -0.04 1.64 1.95 1pg1A17 LEU 5 HG 0.37 -0.09 -0.18 -0.04 1.64 1.69 1pg1A17 CYS 6 H 0.13 0.21 0.17 -0.55 8.50 8.46 1pg1A17 CYS 6 HA -0.10 0.56 1.27 -0.75 4.58 5.55 1pg1A17 CYS 6 HB2 0.02 -0.06 -0.03 -0.04 2.97 2.86 1pg1A17 CYS 6 HB3 0.02 -0.03 -0.00 -0.04 2.97 2.91 1pg1A17 TYR 7 H -0.63 0.63 0.39 -0.55 8.29 8.13 1pg1A17 TYR 7 HA -0.01 0.18 0.95 -0.75 4.56 4.93 1pg1A17 TYR 7 HB2 -0.04 -0.01 -0.14 -0.04 3.06 2.83 1pg1A17 TYR 7 HB3 -0.02 0.05 -0.02 -0.04 2.98 2.96 1pg1A17 TYR 7 HD2 -0.01 -0.06 -0.33 -0.04 7.15 6.70 1pg1A17 TYR 7 HE2 0.03 0.02 -0.13 -0.04 6.85 6.73 1pg1A17 CYS 8 H 0.06 0.20 0.09 -0.55 8.50 8.29 1pg1A17 CYS 8 HA -0.09 0.36 0.55 -0.75 4.58 4.65 1pg1A17 CYS 8 HB2 -0.00 -0.00 0.10 -0.04 2.97 3.02 1pg1A17 CYS 8 HB3 -0.04 -0.01 0.03 -0.04 2.97 2.91 1pg1A17 ARG 9 H -0.38 0.71 0.26 -0.55 8.46 8.50 1pg1A17 ARG 9 HA -0.17 0.15 0.90 -0.75 4.34 4.47 1pg1A17 ARG 9 HB2 -0.13 0.06 0.01 -0.04 1.90 1.80 1pg1A17 ARG 9 HB3 -0.12 -0.01 0.05 -0.04 1.80 1.68 1pg1A17 ARG 9 HG2 -0.03 0.06 -0.08 -0.04 1.67 1.58 1pg1A17 ARG 9 HG3 0.10 -0.11 -0.44 -0.04 1.67 1.18 1pg1A17 ARG 9 HD2 0.13 0.02 -0.07 -0.04 3.22 3.26 1pg1A17 ARG 9 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 1pg1A17 ARG 10 H -0.18 0.18 0.15 -0.55 8.46 8.06 1pg1A17 ARG 10 HA -0.08 0.03 0.33 -0.75 4.34 3.87 1pg1A17 ARG 10 HB2 -0.63 0.16 -0.33 -0.04 1.90 1.06 1pg1A17 ARG 10 HB3 0.22 0.03 0.20 -0.04 1.80 2.21 1pg1A17 ARG 10 HG2 0.12 0.03 0.01 -0.04 1.67 1.79 1pg1A17 ARG 10 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 1pg1A17 ARG 10 HD2 -0.10 -0.14 -0.12 -0.04 3.22 2.82 1pg1A17 ARG 10 HD3 0.03 0.05 -0.13 -0.04 3.22 3.13 1pg1A17 ARG 11 H -0.19 -0.02 -0.56 -0.55 8.46 7.14 1pg1A17 ARG 11 HA -0.04 -0.02 0.15 -0.75 4.34 3.69 1pg1A17 ARG 11 HB2 0.03 0.03 -0.46 -0.04 1.90 1.46 1pg1A17 ARG 11 HB3 0.09 0.04 0.27 -0.04 1.80 2.16 1pg1A17 ARG 11 HG2 0.00 -0.05 -0.00 -0.04 1.67 1.58 1pg1A17 ARG 11 HG3 0.02 -0.00 -0.00 -0.04 1.67 1.65 1pg1A17 ARG 11 HD2 0.02 -0.02 0.04 -0.04 3.22 3.21 1pg1A17 ARG 11 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1pg1A17 PHE 12 H -0.48 0.32 -0.31 -0.55 8.34 7.32 1pg1A17 PHE 12 HA -0.01 0.08 0.65 -0.75 4.62 4.57 1pg1A17 PHE 12 HB2 -0.03 0.00 -0.02 -0.04 3.15 3.07 1pg1A17 PHE 12 HB3 -0.01 0.10 -0.23 -0.04 3.06 2.87 1pg1A17 PHE 12 HD2 -0.04 0.06 -0.44 -0.04 7.28 6.82 1pg1A17 PHE 12 HE2 -0.02 -0.06 -0.04 -0.04 7.38 7.21 1pg1A17 PHE 12 HZ 0.01 -0.06 -0.07 -0.04 7.32 7.17 1pg1A17 CYS 13 H 0.13 0.15 0.12 -0.55 8.50 8.35 1pg1A17 CYS 13 HA -0.03 0.27 0.60 -0.75 4.58 4.66 1pg1A17 CYS 13 HB2 0.03 -0.01 0.11 -0.04 2.97 3.05 1pg1A17 CYS 13 HB3 -0.00 0.01 -0.14 -0.04 2.97 2.80 1pg1A17 VAL 14 H -0.21 0.89 0.46 -0.55 8.24 8.83 1pg1A17 VAL 14 HA -0.05 0.16 0.96 -0.75 4.13 4.45 1pg1A17 VAL 14 HB 0.21 0.05 -0.04 -0.04 2.12 2.30 1pg1A17 VAL 14 HG13 -0.81 -0.02 0.18 -0.04 0.97 0.28 1pg1A17 VAL 14 HG23 -0.18 -0.02 -0.15 -0.04 0.95 0.57 1pg1A17 CYS 15 H -0.09 0.20 0.17 -0.55 8.50 8.22 1pg1A17 CYS 15 HA -0.08 0.28 1.10 -0.75 4.58 5.12 1pg1A17 CYS 15 HB2 -0.04 -0.02 0.13 -0.04 2.97 2.99 1pg1A17 CYS 15 HB3 -0.02 0.01 -0.02 -0.04 2.97 2.90 1pg1A17 VAL 16 H 0.05 0.97 0.46 -0.55 8.24 9.17 1pg1A17 VAL 16 HA 0.03 0.16 0.97 -0.75 4.13 4.54 1pg1A17 VAL 16 HB 0.14 0.02 -0.07 -0.04 2.12 2.17 1pg1A17 VAL 16 HG13 0.30 0.10 -0.01 -0.04 0.97 1.33 1pg1A17 VAL 16 HG23 0.09 -0.01 0.01 -0.04 0.95 1.00 1pg1A17 GLY 17 H 0.04 0.10 0.18 -0.55 8.43 8.21 1pg1A17 GLY 17 HA2 0.03 0.13 0.79 -0.51 4.01 4.45 1pg1A17 GLY 17 HA3 0.02 0.04 0.27 -0.51 4.01 3.83 1pg1A17 ARG 18 H 0.04 -0.03 0.04 -0.55 8.46 7.95 1pg1A17 ARG 18 HA 0.03 0.22 0.65 -0.75 4.34 4.49 1pg1A17 ARG 18 HB2 0.02 0.05 0.07 -0.04 1.90 2.00 1pg1A17 ARG 18 HB3 0.02 0.04 -0.10 -0.04 1.80 1.72 1pg1A17 ARG 18 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1pg1A17 ARG 18 HG3 0.03 -0.06 0.10 -0.04 1.67 1.70 1pg1A17 ARG 18 HD2 0.02 0.04 0.02 -0.04 3.22 3.25 1pg1A17 ARG 18 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21