============================================================================= 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 0.555 -3.759 -1.173 -99.200 -91.000 PHE 12 1.000 -5.595 -6.590 2.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A7 ARG 1 HA 0.01 -0.22 0.20 -0.75 4.34 3.58 1pg1A7 ARG 1 HB2 0.01 -0.07 -0.04 -0.04 1.90 1.76 1pg1A7 ARG 1 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 1pg1A7 ARG 1 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 1pg1A7 ARG 1 HG3 0.01 0.14 0.15 -0.04 1.67 1.93 1pg1A7 ARG 1 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1pg1A7 ARG 1 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 1pg1A7 GLY 2 H 0.01 -0.04 -0.04 -0.55 8.43 7.81 1pg1A7 GLY 2 HA2 0.01 -0.09 0.31 -0.51 4.01 3.73 1pg1A7 GLY 2 HA3 0.01 0.24 0.87 -0.51 4.01 4.62 1pg1A7 GLY 3 H 0.01 0.00 0.03 -0.55 8.43 7.93 1pg1A7 GLY 3 HA2 0.01 -0.04 0.40 -0.51 4.01 3.86 1pg1A7 GLY 3 HA3 0.01 0.22 0.71 -0.51 4.01 4.44 1pg1A7 ARG 4 H 0.02 0.11 0.17 -0.55 8.46 8.21 1pg1A7 ARG 4 HA 0.04 0.14 1.13 -0.75 4.34 4.89 1pg1A7 ARG 4 HB2 0.04 0.09 -0.14 -0.04 1.90 1.85 1pg1A7 ARG 4 HB3 0.03 -0.07 -0.04 -0.04 1.80 1.68 1pg1A7 ARG 4 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 1pg1A7 ARG 4 HG3 0.03 -0.05 0.08 -0.04 1.67 1.68 1pg1A7 ARG 4 HD2 0.03 0.04 -0.26 -0.04 3.22 2.99 1pg1A7 ARG 4 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.07 1pg1A7 LEU 5 H 0.09 0.85 0.42 -0.55 8.37 9.19 1pg1A7 LEU 5 HA 0.08 0.14 0.85 -0.75 4.35 4.67 1pg1A7 LEU 5 HB2 0.12 0.01 -0.01 -0.04 1.64 1.71 1pg1A7 LEU 5 HB3 0.05 0.06 -0.14 -0.04 1.64 1.57 1pg1A7 LEU 5 HG 0.34 -0.13 0.10 -0.04 1.64 1.90 1pg1A7 CYS 6 H 0.14 0.22 0.19 -0.55 8.50 8.50 1pg1A7 CYS 6 HA 0.00 0.40 1.24 -0.75 4.58 5.47 1pg1A7 CYS 6 HB2 0.04 -0.08 0.03 -0.04 2.97 2.93 1pg1A7 CYS 6 HB3 0.03 -0.03 0.06 -0.04 2.97 3.00 1pg1A7 TYR 7 H -0.43 0.46 0.34 -0.55 8.29 8.11 1pg1A7 TYR 7 HA -0.02 0.14 0.74 -0.75 4.56 4.67 1pg1A7 TYR 7 HB2 -0.05 0.03 -0.04 -0.04 3.06 2.96 1pg1A7 TYR 7 HB3 -0.02 0.08 -0.08 -0.04 2.98 2.92 1pg1A7 TYR 7 HD2 -0.04 -0.05 -0.47 -0.04 7.15 6.55 1pg1A7 TYR 7 HE2 -0.00 0.01 -0.13 -0.04 6.85 6.69 1pg1A7 CYS 8 H 0.06 0.19 0.15 -0.55 8.50 8.35 1pg1A7 CYS 8 HA -0.16 0.36 0.90 -0.75 4.58 4.92 1pg1A7 CYS 8 HB2 -0.02 -0.02 0.09 -0.04 2.97 2.98 1pg1A7 CYS 8 HB3 -0.05 -0.01 -0.06 -0.04 2.97 2.82 1pg1A7 ARG 9 H -0.53 1.02 0.37 -0.55 8.46 8.77 1pg1A7 ARG 9 HA -0.15 0.09 0.70 -0.75 4.34 4.22 1pg1A7 ARG 9 HB2 0.02 -0.02 -0.28 -0.04 1.90 1.59 1pg1A7 ARG 9 HB3 -0.18 0.04 -0.08 -0.04 1.80 1.54 1pg1A7 ARG 9 HG2 -0.03 -0.00 0.03 -0.04 1.67 1.63 1pg1A7 ARG 9 HG3 -0.05 -0.00 0.19 -0.04 1.67 1.77 1pg1A7 ARG 9 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 1pg1A7 ARG 9 HD3 0.07 0.04 -0.16 -0.04 3.22 3.13 1pg1A7 ARG 10 H -0.13 0.18 0.15 -0.55 8.46 8.10 1pg1A7 ARG 10 HA -0.02 0.03 0.33 -0.75 4.34 3.93 1pg1A7 ARG 10 HB2 -0.11 -0.05 -0.35 -0.04 1.90 1.35 1pg1A7 ARG 10 HB3 0.33 0.09 0.18 -0.04 1.80 2.36 1pg1A7 ARG 10 HG2 0.05 -0.02 0.08 -0.04 1.67 1.74 1pg1A7 ARG 10 HG3 0.13 0.00 0.01 -0.04 1.67 1.77 1pg1A7 ARG 10 HD2 0.22 0.01 0.04 -0.04 3.22 3.46 1pg1A7 ARG 10 HD3 0.17 0.02 0.12 -0.04 3.22 3.49 1pg1A7 ARG 11 H -0.11 -0.03 -0.43 -0.55 8.46 7.34 1pg1A7 ARG 11 HA -0.00 -0.03 0.19 -0.75 4.34 3.74 1pg1A7 ARG 11 HB2 0.06 0.00 -0.48 -0.04 1.90 1.44 1pg1A7 ARG 11 HB3 0.11 0.05 0.28 -0.04 1.80 2.20 1pg1A7 ARG 11 HG2 0.02 -0.05 -0.00 -0.04 1.67 1.60 1pg1A7 ARG 11 HG3 0.04 0.00 0.01 -0.04 1.67 1.68 1pg1A7 ARG 11 HD2 0.03 -0.03 0.03 -0.04 3.22 3.20 1pg1A7 ARG 11 HD3 0.03 -0.01 0.03 -0.04 3.22 3.22 1pg1A7 PHE 12 H -0.35 0.25 -0.25 -0.55 8.34 7.43 1pg1A7 PHE 12 HA -0.02 0.05 0.59 -0.75 4.62 4.49 1pg1A7 PHE 12 HB2 -0.04 0.00 0.06 -0.04 3.15 3.13 1pg1A7 PHE 12 HB3 -0.02 0.12 -0.25 -0.04 3.06 2.87 1pg1A7 PHE 12 HD2 -0.05 0.17 -0.45 -0.04 7.28 6.91 1pg1A7 PHE 12 HE2 -0.05 -0.07 -0.08 -0.04 7.38 7.13 1pg1A7 PHE 12 HZ -0.00 -0.06 -0.08 -0.04 7.32 7.14 1pg1A7 CYS 13 H 0.13 0.15 0.16 -0.55 8.50 8.39 1pg1A7 CYS 13 HA -0.10 0.23 0.80 -0.75 4.58 4.75 1pg1A7 CYS 13 HB2 0.02 -0.02 0.12 -0.04 2.97 3.06 1pg1A7 CYS 13 HB3 -0.01 0.05 -0.07 -0.04 2.97 2.89 1pg1A7 VAL 14 H -0.28 0.76 0.48 -0.55 8.24 8.65 1pg1A7 VAL 14 HA -0.01 0.19 0.90 -0.75 4.13 4.45 1pg1A7 VAL 14 HB 0.17 0.07 -0.18 -0.04 2.12 2.13 1pg1A7 VAL 14 HG13 -1.13 -0.06 -0.08 -0.04 0.97 -0.33 1pg1A7 VAL 14 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1pg1A7 CYS 15 H -0.06 0.20 0.10 -0.55 8.50 8.20 1pg1A7 CYS 15 HA -0.02 0.35 1.04 -0.75 4.58 5.20 1pg1A7 CYS 15 HB2 -0.02 -0.05 -0.09 -0.04 2.97 2.78 1pg1A7 CYS 15 HB3 0.00 -0.01 0.06 -0.04 2.97 2.98 1pg1A7 VAL 16 H 0.11 0.65 0.33 -0.55 8.24 8.78 1pg1A7 VAL 16 HA 0.05 0.20 0.98 -0.75 4.13 4.60 1pg1A7 VAL 16 HB 0.09 0.03 -0.05 -0.04 2.12 2.16 1pg1A7 VAL 16 HG13 0.08 0.03 -0.09 -0.04 0.97 0.95 1pg1A7 VAL 16 HG23 0.27 -0.02 0.05 -0.04 0.95 1.21 1pg1A7 GLY 17 H 0.04 0.22 0.06 -0.55 8.43 8.21 1pg1A7 GLY 17 HA2 0.04 0.01 0.76 -0.51 4.01 4.31 1pg1A7 GLY 17 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 1pg1A7 ARG 18 H 0.04 0.13 -0.23 -0.55 8.46 7.85 1pg1A7 ARG 18 HA 0.03 -0.01 0.07 -0.75 4.34 3.67 1pg1A7 ARG 18 HB2 0.03 -0.11 -0.00 -0.04 1.90 1.77 1pg1A7 ARG 18 HB3 0.02 0.16 0.01 -0.04 1.80 1.94 1pg1A7 ARG 18 HG2 0.01 0.08 0.01 -0.04 1.67 1.73 1pg1A7 ARG 18 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.55 1pg1A7 ARG 18 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.12 1pg1A7 ARG 18 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09