============================================================================= 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 0.721 -3.612 -0.597 -99.200 -91.000 PHE 12 1.000 -5.822 -6.738 2.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A5 ARG 1 HA 0.00 -0.09 0.21 -0.75 4.34 3.71 1pg1A5 ARG 1 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 1pg1A5 ARG 1 HB3 0.00 0.03 -0.12 -0.04 1.80 1.68 1pg1A5 ARG 1 HG2 0.00 -0.05 0.08 -0.04 1.67 1.67 1pg1A5 ARG 1 HG3 0.00 -0.03 0.04 -0.04 1.67 1.63 1pg1A5 ARG 1 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 1pg1A5 ARG 1 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1pg1A5 GLY 2 H 0.00 0.08 0.11 -0.55 8.43 8.08 1pg1A5 GLY 2 HA2 0.00 0.18 0.83 -0.51 4.01 4.51 1pg1A5 GLY 2 HA3 0.00 -0.03 0.29 -0.51 4.01 3.77 1pg1A5 GLY 3 H 0.01 0.07 0.11 -0.55 8.43 8.07 1pg1A5 GLY 3 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1pg1A5 GLY 3 HA3 0.01 0.17 0.72 -0.51 4.01 4.40 1pg1A5 ARG 4 H 0.01 0.14 0.21 -0.55 8.46 8.27 1pg1A5 ARG 4 HA 0.02 0.13 0.83 -0.75 4.34 4.57 1pg1A5 ARG 4 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.90 1pg1A5 ARG 4 HB3 0.00 0.06 -0.06 -0.04 1.80 1.76 1pg1A5 ARG 4 HG2 -0.00 0.07 -0.11 -0.04 1.67 1.59 1pg1A5 ARG 4 HG3 0.00 -0.15 -0.19 -0.04 1.67 1.29 1pg1A5 ARG 4 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.15 1pg1A5 ARG 4 HD3 0.00 -0.06 0.00 -0.04 3.22 3.13 1pg1A5 LEU 5 H 0.00 0.65 0.39 -0.55 8.37 8.87 1pg1A5 LEU 5 HA -0.00 0.04 0.48 -0.75 4.35 4.11 1pg1A5 LEU 5 HB2 0.11 -0.00 0.01 -0.04 1.64 1.72 1pg1A5 LEU 5 HB3 0.06 0.20 0.07 -0.04 1.64 1.92 1pg1A5 LEU 5 HG 0.18 -0.08 0.03 -0.04 1.64 1.73 1pg1A5 CYS 6 H -0.06 0.22 0.16 -0.55 8.50 8.28 1pg1A5 CYS 6 HA -0.58 0.49 1.06 -0.75 4.58 4.79 1pg1A5 CYS 6 HB2 -0.14 -0.00 -0.14 -0.04 2.97 2.65 1pg1A5 CYS 6 HB3 -0.21 -0.01 -0.36 -0.04 2.97 2.35 1pg1A5 TYR 7 H -1.34 0.70 0.29 -0.55 8.29 7.39 1pg1A5 TYR 7 HA -0.07 0.17 0.92 -0.75 4.56 4.83 1pg1A5 TYR 7 HB2 -0.13 0.01 -0.15 -0.04 3.06 2.76 1pg1A5 TYR 7 HB3 -0.07 0.04 -0.02 -0.04 2.98 2.89 1pg1A5 TYR 7 HD2 -0.13 -0.04 -0.11 -0.04 7.15 6.83 1pg1A5 TYR 7 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 1pg1A5 CYS 8 H -0.00 0.20 0.07 -0.55 8.50 8.22 1pg1A5 CYS 8 HA -0.18 0.19 0.22 -0.75 4.58 4.07 1pg1A5 CYS 8 HB2 -0.03 0.01 0.10 -0.04 2.97 3.00 1pg1A5 CYS 8 HB3 -0.03 0.02 -0.10 -0.04 2.97 2.81 1pg1A5 ARG 9 H -0.60 0.97 0.34 -0.55 8.46 8.62 1pg1A5 ARG 9 HA -0.10 0.10 0.69 -0.75 4.34 4.28 1pg1A5 ARG 9 HB2 -0.94 0.12 0.23 -0.04 1.90 1.27 1pg1A5 ARG 9 HB3 -0.08 -0.02 0.12 -0.04 1.80 1.78 1pg1A5 ARG 9 HG2 -0.03 0.00 0.01 -0.04 1.67 1.61 1pg1A5 ARG 9 HG3 -0.10 -0.01 -0.07 -0.04 1.67 1.45 1pg1A5 ARG 9 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 1pg1A5 ARG 9 HD3 0.07 -0.00 0.01 -0.04 3.22 3.25 1pg1A5 ARG 10 H -0.00 0.28 0.13 -0.55 8.46 8.31 1pg1A5 ARG 10 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1pg1A5 ARG 10 HB2 0.08 -0.02 -0.05 -0.04 1.90 1.87 1pg1A5 ARG 10 HB3 0.18 0.12 -0.00 -0.04 1.80 2.06 1pg1A5 ARG 10 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.66 1pg1A5 ARG 10 HG3 0.08 0.04 -0.27 -0.04 1.67 1.47 1pg1A5 ARG 10 HD2 0.04 -0.02 0.06 -0.04 3.22 3.26 1pg1A5 ARG 10 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 1pg1A5 ARG 11 H 0.28 1.03 0.43 -0.55 8.46 9.63 1pg1A5 ARG 11 HA 0.09 0.14 0.59 -0.75 4.34 4.41 1pg1A5 ARG 11 HB2 0.09 -0.02 0.16 -0.04 1.90 2.09 1pg1A5 ARG 11 HB3 0.09 0.04 -0.13 -0.04 1.80 1.76 1pg1A5 ARG 11 HG2 0.09 -0.02 -0.05 -0.04 1.67 1.65 1pg1A5 ARG 11 HG3 0.34 0.11 0.05 -0.04 1.67 2.13 1pg1A5 ARG 11 HD2 0.11 -0.01 -0.13 -0.04 3.22 3.15 1pg1A5 ARG 11 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.15 1pg1A5 PHE 12 H 0.11 0.21 -0.10 -0.55 8.34 8.00 1pg1A5 PHE 12 HA 0.00 0.13 0.69 -0.75 4.62 4.69 1pg1A5 PHE 12 HB2 0.00 0.04 -0.02 -0.04 3.15 3.13 1pg1A5 PHE 12 HB3 0.01 0.10 -0.21 -0.04 3.06 2.91 1pg1A5 PHE 12 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.18 1pg1A5 PHE 12 HE2 0.05 0.01 0.03 -0.04 7.38 7.43 1pg1A5 PHE 12 HZ 0.06 -0.00 0.03 -0.04 7.32 7.37 1pg1A5 CYS 13 H 0.04 0.20 0.07 -0.55 8.50 8.26 1pg1A5 CYS 13 HA -0.19 0.25 0.33 -0.75 4.58 4.21 1pg1A5 CYS 13 HB2 -0.03 0.00 0.08 -0.04 2.97 2.99 1pg1A5 CYS 13 HB3 -0.08 0.01 -0.13 -0.04 2.97 2.73 1pg1A5 VAL 14 H -0.40 0.89 0.39 -0.55 8.24 8.57 1pg1A5 VAL 14 HA -0.08 0.16 0.97 -0.75 4.13 4.42 1pg1A5 VAL 14 HB -0.09 0.00 -0.00 -0.04 2.12 1.99 1pg1A5 VAL 14 HG13 0.35 0.01 -0.04 -0.04 0.97 1.24 1pg1A5 VAL 14 HG23 -0.37 0.03 0.12 -0.04 0.95 0.68 1pg1A5 CYS 15 H -0.14 0.20 0.17 -0.55 8.50 8.18 1pg1A5 CYS 15 HA -0.32 0.28 1.09 -0.75 4.58 4.87 1pg1A5 CYS 15 HB2 -0.11 -0.03 0.01 -0.04 2.97 2.79 1pg1A5 CYS 15 HB3 -0.07 0.02 0.02 -0.04 2.97 2.89 1pg1A5 VAL 16 H -0.10 0.97 0.51 -0.55 8.24 9.07 1pg1A5 VAL 16 HA 0.01 0.19 0.88 -0.75 4.13 4.45 1pg1A5 VAL 16 HB 0.11 0.05 -0.11 -0.04 2.12 2.13 1pg1A5 VAL 16 HG13 0.21 0.03 0.00 -0.04 0.97 1.17 1pg1A5 VAL 16 HG23 0.07 -0.06 0.03 -0.04 0.95 0.95 1pg1A5 GLY 17 H 0.03 0.18 0.08 -0.55 8.43 8.17 1pg1A5 GLY 17 HA2 0.02 0.21 1.06 -0.51 4.01 4.79 1pg1A5 GLY 17 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1pg1A5 ARG 18 H 0.04 0.05 -0.25 -0.55 8.46 7.76 1pg1A5 ARG 18 HA 0.02 0.27 0.58 -0.75 4.34 4.45 1pg1A5 ARG 18 HB2 0.03 -0.01 -0.23 -0.04 1.90 1.65 1pg1A5 ARG 18 HB3 0.03 -0.03 0.01 -0.04 1.80 1.78 1pg1A5 ARG 18 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 1pg1A5 ARG 18 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1pg1A5 ARG 18 HD2 0.01 0.00 0.01 -0.04 3.22 3.21 1pg1A5 ARG 18 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18