============================================================================= 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 0.703 -3.993 -1.250 -99.200 -91.000 PHE 12 1.000 -5.934 -4.595 3.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A18 ARG 1 HA -0.00 -0.07 0.26 -0.75 4.34 3.77 1pg1A18 ARG 1 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 1pg1A18 ARG 1 HB3 0.00 -0.03 -0.04 -0.04 1.80 1.69 1pg1A18 ARG 1 HG2 0.00 0.01 0.07 -0.04 1.67 1.71 1pg1A18 ARG 1 HG3 0.00 -0.02 0.04 -0.04 1.67 1.66 1pg1A18 ARG 1 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1pg1A18 ARG 1 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1pg1A18 GLY 2 H 0.00 0.12 0.07 -0.55 8.43 8.08 1pg1A18 GLY 2 HA2 -0.00 -0.02 0.53 -0.51 4.01 4.01 1pg1A18 GLY 2 HA3 0.00 -0.04 0.36 -0.51 4.01 3.82 1pg1A18 GLY 3 H -0.00 0.15 0.18 -0.55 8.43 8.21 1pg1A18 GLY 3 HA2 -0.01 -0.07 0.38 -0.51 4.01 3.81 1pg1A18 GLY 3 HA3 -0.00 0.16 0.65 -0.51 4.01 4.30 1pg1A18 ARG 4 H -0.01 0.15 0.19 -0.55 8.46 8.23 1pg1A18 ARG 4 HA -0.02 0.10 0.98 -0.75 4.34 4.64 1pg1A18 ARG 4 HB2 -0.04 0.01 0.05 -0.04 1.90 1.88 1pg1A18 ARG 4 HB3 -0.02 0.03 -0.05 -0.04 1.80 1.72 1pg1A18 ARG 4 HG2 -0.02 0.01 -0.06 -0.04 1.67 1.56 1pg1A18 ARG 4 HG3 -0.02 -0.10 -0.03 -0.04 1.67 1.48 1pg1A18 ARG 4 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1pg1A18 ARG 4 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.09 1pg1A18 LEU 5 H -0.08 0.84 0.45 -0.55 8.37 9.04 1pg1A18 LEU 5 HA -0.08 0.08 0.62 -0.75 4.35 4.22 1pg1A18 LEU 5 HB2 -0.07 -0.03 0.00 -0.04 1.64 1.50 1pg1A18 LEU 5 HB3 -0.02 0.13 -0.07 -0.04 1.64 1.64 1pg1A18 LEU 5 HG -0.14 -0.05 0.06 -0.04 1.64 1.47 1pg1A18 CYS 6 H -0.17 0.24 0.19 -0.55 8.50 8.21 1pg1A18 CYS 6 HA -0.58 0.31 0.98 -0.75 4.58 4.54 1pg1A18 CYS 6 HB2 -0.13 -0.07 0.07 -0.04 2.97 2.80 1pg1A18 CYS 6 HB3 -0.18 0.06 0.02 -0.04 2.97 2.84 1pg1A18 TYR 7 H -0.76 0.37 0.33 -0.55 8.29 7.68 1pg1A18 TYR 7 HA -0.07 0.18 0.88 -0.75 4.56 4.80 1pg1A18 TYR 7 HB2 -0.09 0.02 -0.13 -0.04 3.06 2.82 1pg1A18 TYR 7 HB3 -0.06 0.08 -0.01 -0.04 2.98 2.95 1pg1A18 TYR 7 HD2 -0.13 -0.01 -0.02 -0.04 7.15 6.95 1pg1A18 TYR 7 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.67 1pg1A18 CYS 8 H 0.05 0.19 0.12 -0.55 8.50 8.31 1pg1A18 CYS 8 HA -0.07 0.18 0.56 -0.75 4.58 4.49 1pg1A18 CYS 8 HB2 0.00 -0.03 0.15 -0.04 2.97 3.06 1pg1A18 CYS 8 HB3 0.01 0.06 0.03 -0.04 2.97 3.02 1pg1A18 ARG 9 H -0.12 0.85 0.36 -0.55 8.46 9.00 1pg1A18 ARG 9 HA -0.04 0.16 0.63 -0.75 4.34 4.33 1pg1A18 ARG 9 HB2 -0.07 0.07 0.16 -0.04 1.90 2.02 1pg1A18 ARG 9 HB3 -0.02 -0.10 0.17 -0.04 1.80 1.80 1pg1A18 ARG 9 HG2 -0.19 0.03 -0.05 -0.04 1.67 1.42 1pg1A18 ARG 9 HG3 -0.16 0.05 -0.04 -0.04 1.67 1.47 1pg1A18 ARG 9 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.11 1pg1A18 ARG 9 HD3 -0.16 0.00 0.02 -0.04 3.22 3.04 1pg1A18 ARG 10 H 0.00 0.16 0.16 -0.55 8.46 8.22 1pg1A18 ARG 10 HA 0.03 0.10 0.33 -0.75 4.34 4.05 1pg1A18 ARG 10 HB2 0.01 -0.03 0.16 -0.04 1.90 2.01 1pg1A18 ARG 10 HB3 0.03 0.03 -0.04 -0.04 1.80 1.78 1pg1A18 ARG 10 HG2 0.02 0.02 0.09 -0.04 1.67 1.76 1pg1A18 ARG 10 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1pg1A18 ARG 10 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1pg1A18 ARG 10 HD3 0.03 0.03 0.01 -0.04 3.22 3.26 1pg1A18 ARG 11 H 0.11 -0.10 -0.61 -0.55 8.46 7.32 1pg1A18 ARG 11 HA 0.13 0.18 0.73 -0.75 4.34 4.62 1pg1A18 ARG 11 HB2 0.16 -0.06 -0.00 -0.04 1.90 1.95 1pg1A18 ARG 11 HB3 0.53 0.01 -0.08 -0.04 1.80 2.22 1pg1A18 ARG 11 HG2 0.06 0.05 0.11 -0.04 1.67 1.85 1pg1A18 ARG 11 HG3 0.06 -0.02 -0.00 -0.04 1.67 1.67 1pg1A18 ARG 11 HD2 -0.11 -0.01 -0.01 -0.04 3.22 3.05 1pg1A18 ARG 11 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.08 1pg1A18 PHE 12 H 0.16 0.18 -0.07 -0.55 8.34 8.05 1pg1A18 PHE 12 HA 0.03 0.05 0.27 -0.75 4.62 4.22 1pg1A18 PHE 12 HB2 0.02 -0.10 0.18 -0.04 3.15 3.20 1pg1A18 PHE 12 HB3 0.02 0.45 0.41 -0.04 3.06 3.90 1pg1A18 PHE 12 HD2 0.03 -0.10 -0.40 -0.04 7.28 6.77 1pg1A18 PHE 12 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.27 1pg1A18 PHE 12 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.24 1pg1A18 CYS 13 H 0.14 0.18 0.13 -0.55 8.50 8.40 1pg1A18 CYS 13 HA -0.18 0.24 0.65 -0.75 4.58 4.54 1pg1A18 CYS 13 HB2 0.02 -0.02 0.14 -0.04 2.97 3.07 1pg1A18 CYS 13 HB3 -0.05 0.04 -0.07 -0.04 2.97 2.85 1pg1A18 VAL 14 H -0.34 0.84 0.46 -0.55 8.24 8.66 1pg1A18 VAL 14 HA -0.22 0.17 0.81 -0.75 4.13 4.13 1pg1A18 VAL 14 HB -0.26 -0.08 0.07 -0.04 2.12 1.80 1pg1A18 VAL 14 HG13 0.13 0.01 -0.02 -0.04 0.97 1.05 1pg1A18 VAL 14 HG23 -1.01 0.02 -0.09 -0.04 0.95 -0.17 1pg1A18 CYS 15 H -0.04 0.21 0.15 -0.55 8.50 8.26 1pg1A18 CYS 15 HA -0.23 0.27 1.09 -0.75 4.58 4.96 1pg1A18 CYS 15 HB2 -0.03 -0.03 0.08 -0.04 2.97 2.95 1pg1A18 CYS 15 HB3 -0.05 0.01 0.00 -0.04 2.97 2.89 1pg1A18 VAL 16 H -0.19 0.88 0.41 -0.55 8.24 8.79 1pg1A18 VAL 16 HA -0.03 0.18 0.89 -0.75 4.13 4.43 1pg1A18 VAL 16 HB -0.00 0.04 -0.10 -0.04 2.12 2.01 1pg1A18 VAL 16 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.83 1pg1A18 VAL 16 HG23 0.02 -0.04 -0.11 -0.04 0.95 0.78 1pg1A18 GLY 17 H -0.01 0.19 0.06 -0.55 8.43 8.12 1pg1A18 GLY 17 HA2 -0.02 0.08 1.01 -0.51 4.01 4.57 1pg1A18 GLY 17 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 1pg1A18 ARG 18 H -0.00 0.07 -0.40 -0.55 8.46 7.57 1pg1A18 ARG 18 HA 0.01 0.29 0.53 -0.75 4.34 4.42 1pg1A18 ARG 18 HB2 0.02 0.01 -0.00 -0.04 1.90 1.89 1pg1A18 ARG 18 HB3 0.02 -0.05 -0.09 -0.04 1.80 1.63 1pg1A18 ARG 18 HG2 0.04 -0.06 -0.10 -0.04 1.67 1.50 1pg1A18 ARG 18 HG3 0.02 0.05 -0.10 -0.04 1.67 1.61 1pg1A18 ARG 18 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.16 1pg1A18 ARG 18 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14