============================================================================= 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 -0.012 -4.196 -1.275 -99.200 -91.000 PHE 12 1.000 -2.956 -7.731 1.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A14 ARG 1 HA 0.00 -0.14 0.22 -0.75 4.34 3.67 1pg1A14 ARG 1 HB2 0.00 -0.06 -0.04 -0.04 1.90 1.76 1pg1A14 ARG 1 HB3 0.00 -0.03 0.07 -0.04 1.80 1.79 1pg1A14 ARG 1 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1pg1A14 ARG 1 HG3 0.00 0.10 0.14 -0.04 1.67 1.87 1pg1A14 ARG 1 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 1pg1A14 ARG 1 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1pg1A14 GLY 2 H 0.00 0.10 -0.02 -0.55 8.43 7.97 1pg1A14 GLY 2 HA2 0.00 -0.03 0.29 -0.51 4.01 3.76 1pg1A14 GLY 2 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 1pg1A14 GLY 3 H 0.00 0.20 0.03 -0.55 8.43 8.12 1pg1A14 GLY 3 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 1pg1A14 GLY 3 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 1pg1A14 ARG 4 H 0.01 0.15 0.24 -0.55 8.46 8.30 1pg1A14 ARG 4 HA 0.01 0.18 1.18 -0.75 4.34 4.96 1pg1A14 ARG 4 HB2 0.01 0.04 -0.04 -0.04 1.90 1.87 1pg1A14 ARG 4 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 1pg1A14 ARG 4 HG2 0.01 0.19 -0.28 -0.04 1.67 1.56 1pg1A14 ARG 4 HG3 0.01 -0.06 -0.27 -0.04 1.67 1.30 1pg1A14 ARG 4 HD2 0.00 -0.03 -0.21 -0.04 3.22 2.94 1pg1A14 ARG 4 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 1pg1A14 LEU 5 H 0.03 0.92 0.44 -0.55 8.37 9.22 1pg1A14 LEU 5 HA 0.05 0.18 0.97 -0.75 4.35 4.80 1pg1A14 LEU 5 HB2 0.12 -0.01 -0.01 -0.04 1.64 1.70 1pg1A14 LEU 5 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 1pg1A14 LEU 5 HG 0.13 -0.14 0.19 -0.04 1.64 1.77 1pg1A14 CYS 6 H 0.13 0.24 0.16 -0.55 8.50 8.48 1pg1A14 CYS 6 HA -0.07 0.42 1.04 -0.75 4.58 5.21 1pg1A14 CYS 6 HB2 0.01 -0.05 -0.18 -0.04 2.97 2.71 1pg1A14 CYS 6 HB3 0.02 -0.03 0.08 -0.04 2.97 3.00 1pg1A14 TYR 7 H -0.52 0.49 0.37 -0.55 8.29 8.08 1pg1A14 TYR 7 HA -0.02 0.16 0.84 -0.75 4.56 4.78 1pg1A14 TYR 7 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.96 1pg1A14 TYR 7 HB3 -0.05 0.06 -0.03 -0.04 2.98 2.92 1pg1A14 TYR 7 HD2 -0.13 -0.06 -0.29 -0.04 7.15 6.64 1pg1A14 TYR 7 HE2 -0.61 0.00 -0.15 -0.04 6.85 6.04 1pg1A14 CYS 8 H 0.12 0.16 0.10 -0.55 8.50 8.33 1pg1A14 CYS 8 HA 0.05 0.30 0.94 -0.75 4.58 5.12 1pg1A14 CYS 8 HB2 0.04 -0.04 0.11 -0.04 2.97 3.04 1pg1A14 CYS 8 HB3 0.04 0.04 0.05 -0.04 2.97 3.06 1pg1A14 ARG 9 H 0.22 0.74 0.18 -0.55 8.46 9.05 1pg1A14 ARG 9 HA 0.11 0.19 0.66 -0.75 4.34 4.54 1pg1A14 ARG 9 HB2 0.34 0.06 0.11 -0.04 1.90 2.38 1pg1A14 ARG 9 HB3 0.17 -0.10 0.10 -0.04 1.80 1.94 1pg1A14 ARG 9 HG2 0.11 0.01 0.04 -0.04 1.67 1.79 1pg1A14 ARG 9 HG3 0.12 0.05 -0.03 -0.04 1.67 1.77 1pg1A14 ARG 9 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1pg1A14 ARG 9 HD3 0.36 0.04 -0.04 -0.04 3.22 3.54 1pg1A14 ARG 10 H 0.08 0.16 0.13 -0.55 8.46 8.28 1pg1A14 ARG 10 HA 0.04 0.10 0.33 -0.75 4.34 4.05 1pg1A14 ARG 10 HB2 0.04 -0.03 0.16 -0.04 1.90 2.03 1pg1A14 ARG 10 HB3 0.03 0.04 -0.05 -0.04 1.80 1.78 1pg1A14 ARG 10 HG2 0.02 0.02 0.09 -0.04 1.67 1.76 1pg1A14 ARG 10 HG3 0.02 0.00 0.04 -0.04 1.67 1.70 1pg1A14 ARG 10 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1pg1A14 ARG 10 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1pg1A14 ARG 11 H 0.09 -0.07 -0.66 -0.55 8.46 7.27 1pg1A14 ARG 11 HA -0.01 0.19 0.59 -0.75 4.34 4.36 1pg1A14 ARG 11 HB2 -0.02 -0.06 -0.21 -0.04 1.90 1.57 1pg1A14 ARG 11 HB3 -0.10 -0.01 0.11 -0.04 1.80 1.76 1pg1A14 ARG 11 HG2 -0.03 0.12 0.09 -0.04 1.67 1.81 1pg1A14 ARG 11 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.57 1pg1A14 ARG 11 HD2 -0.07 0.02 0.05 -0.04 3.22 3.17 1pg1A14 ARG 11 HD3 -0.07 -0.00 0.04 -0.04 3.22 3.15 1pg1A14 PHE 12 H 0.15 0.52 -0.23 -0.55 8.34 8.23 1pg1A14 PHE 12 HA -0.01 0.23 0.72 -0.75 4.62 4.81 1pg1A14 PHE 12 HB2 0.08 -0.09 -0.26 -0.04 3.15 2.83 1pg1A14 PHE 12 HB3 0.16 -0.10 0.13 -0.04 3.06 3.21 1pg1A14 PHE 12 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.07 1pg1A14 PHE 12 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 1pg1A14 PHE 12 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 1pg1A14 CYS 13 H 0.14 0.23 0.01 -0.55 8.50 8.33 1pg1A14 CYS 13 HA -0.04 0.43 1.25 -0.75 4.58 5.48 1pg1A14 CYS 13 HB2 0.02 -0.02 0.17 -0.04 2.97 3.10 1pg1A14 CYS 13 HB3 -0.01 0.02 0.06 -0.04 2.97 3.00 1pg1A14 VAL 14 H -0.44 0.74 0.39 -0.55 8.24 8.38 1pg1A14 VAL 14 HA -0.12 0.18 0.88 -0.75 4.13 4.31 1pg1A14 VAL 14 HB -0.52 -0.00 -0.14 -0.04 2.12 1.42 1pg1A14 VAL 14 HG13 0.10 0.03 -0.04 -0.04 0.97 1.01 1pg1A14 VAL 14 HG23 -1.27 -0.04 -0.28 -0.04 0.95 -0.68 1pg1A14 CYS 15 H -0.10 0.23 0.12 -0.55 8.50 8.20 1pg1A14 CYS 15 HA -0.07 0.29 1.07 -0.75 4.58 5.12 1pg1A14 CYS 15 HB2 -0.05 -0.05 -0.05 -0.04 2.97 2.78 1pg1A14 CYS 15 HB3 -0.03 -0.00 0.06 -0.04 2.97 2.96 1pg1A14 VAL 16 H 0.01 1.04 0.38 -0.55 8.24 9.12 1pg1A14 VAL 16 HA 0.00 0.17 0.94 -0.75 4.13 4.50 1pg1A14 VAL 16 HB 0.03 -0.05 -0.02 -0.04 2.12 2.04 1pg1A14 VAL 16 HG13 0.02 0.03 -0.01 -0.04 0.97 0.96 1pg1A14 VAL 16 HG23 0.05 0.03 -0.15 -0.04 0.95 0.83 1pg1A14 GLY 17 H 0.01 0.21 0.04 -0.55 8.43 8.14 1pg1A14 GLY 17 HA2 0.01 0.10 0.78 -0.51 4.01 4.39 1pg1A14 GLY 17 HA3 0.01 0.01 0.32 -0.51 4.01 3.83 1pg1A14 ARG 18 H 0.01 0.14 -0.26 -0.55 8.46 7.80 1pg1A14 ARG 18 HA 0.01 0.03 0.13 -0.75 4.34 3.75 1pg1A14 ARG 18 HB2 0.01 -0.04 0.02 -0.04 1.90 1.85 1pg1A14 ARG 18 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 1pg1A14 ARG 18 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1pg1A14 ARG 18 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.56 1pg1A14 ARG 18 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 1pg1A14 ARG 18 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15