============================================================================= 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 0.727 -4.218 -1.206 -99.200 -91.000 PHE 12 1.000 -5.839 -6.738 1.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A20 ARG 1 HA -0.01 -0.10 0.16 -0.75 4.34 3.64 1pg1A20 ARG 1 HB2 -0.02 0.03 0.05 -0.04 1.90 1.92 1pg1A20 ARG 1 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 1pg1A20 ARG 1 HG2 -0.01 -0.08 0.09 -0.04 1.67 1.63 1pg1A20 ARG 1 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.68 1pg1A20 ARG 1 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1pg1A20 ARG 1 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1pg1A20 GLY 2 H -0.01 0.07 0.07 -0.55 8.43 8.02 1pg1A20 GLY 2 HA2 -0.00 0.01 0.40 -0.51 4.01 3.91 1pg1A20 GLY 2 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.85 1pg1A20 GLY 3 H -0.00 0.18 0.18 -0.55 8.43 8.24 1pg1A20 GLY 3 HA2 -0.00 -0.07 0.37 -0.51 4.01 3.80 1pg1A20 GLY 3 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 1pg1A20 ARG 4 H -0.02 0.33 -0.60 -0.55 8.46 7.61 1pg1A20 ARG 4 HA -0.04 0.31 0.91 -0.75 4.34 4.77 1pg1A20 ARG 4 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 1pg1A20 ARG 4 HB3 -0.04 -0.01 -0.03 -0.04 1.80 1.68 1pg1A20 ARG 4 HG2 -0.02 -0.09 -0.10 -0.04 1.67 1.42 1pg1A20 ARG 4 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.59 1pg1A20 ARG 4 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1pg1A20 ARG 4 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 1pg1A20 LEU 5 H -0.09 0.51 0.36 -0.55 8.37 8.61 1pg1A20 LEU 5 HA -0.09 0.23 0.76 -0.75 4.35 4.50 1pg1A20 LEU 5 HB2 -0.10 -0.05 -0.01 -0.04 1.64 1.43 1pg1A20 LEU 5 HB3 -0.03 0.17 -0.18 -0.04 1.64 1.56 1pg1A20 LEU 5 HG -0.16 -0.20 0.23 -0.04 1.64 1.47 1pg1A20 CYS 6 H -0.18 0.26 0.12 -0.55 8.50 8.14 1pg1A20 CYS 6 HA -0.52 0.50 0.96 -0.75 4.58 4.76 1pg1A20 CYS 6 HB2 -0.13 -0.03 -0.10 -0.04 2.97 2.67 1pg1A20 CYS 6 HB3 -0.16 -0.02 -0.28 -0.04 2.97 2.46 1pg1A20 TYR 7 H -0.88 0.64 0.29 -0.55 8.29 7.79 1pg1A20 TYR 7 HA -0.08 0.19 0.96 -0.75 4.56 4.88 1pg1A20 TYR 7 HB2 -0.13 -0.00 -0.16 -0.04 3.06 2.73 1pg1A20 TYR 7 HB3 -0.07 0.05 -0.00 -0.04 2.98 2.91 1pg1A20 TYR 7 HD2 -0.15 -0.05 0.06 -0.04 7.15 6.97 1pg1A20 TYR 7 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1pg1A20 CYS 8 H 0.02 0.21 0.07 -0.55 8.50 8.25 1pg1A20 CYS 8 HA -0.12 0.19 0.16 -0.75 4.58 4.05 1pg1A20 CYS 8 HB2 -0.01 0.02 0.12 -0.04 2.97 3.05 1pg1A20 CYS 8 HB3 -0.01 0.01 -0.18 -0.04 2.97 2.75 1pg1A20 ARG 9 H -0.51 0.91 0.31 -0.55 8.46 8.61 1pg1A20 ARG 9 HA -0.10 0.10 0.69 -0.75 4.34 4.27 1pg1A20 ARG 9 HB2 -0.88 0.11 0.25 -0.04 1.90 1.34 1pg1A20 ARG 9 HB3 0.01 -0.02 0.08 -0.04 1.80 1.84 1pg1A20 ARG 9 HG2 -0.16 0.00 0.01 -0.04 1.67 1.48 1pg1A20 ARG 9 HG3 -0.26 -0.03 -0.14 -0.04 1.67 1.20 1pg1A20 ARG 9 HD2 -0.38 0.04 0.04 -0.04 3.22 2.88 1pg1A20 ARG 9 HD3 -0.13 -0.01 0.02 -0.04 3.22 3.06 1pg1A20 ARG 10 H 0.00 0.28 0.13 -0.55 8.46 8.32 1pg1A20 ARG 10 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1pg1A20 ARG 10 HB2 0.10 -0.05 -0.28 -0.04 1.90 1.63 1pg1A20 ARG 10 HB3 0.13 0.06 0.07 -0.04 1.80 2.02 1pg1A20 ARG 10 HG2 0.04 -0.01 0.07 -0.04 1.67 1.72 1pg1A20 ARG 10 HG3 0.05 0.00 -0.01 -0.04 1.67 1.66 1pg1A20 ARG 10 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.19 1pg1A20 ARG 10 HD3 0.05 0.02 -0.14 -0.04 3.22 3.11 1pg1A20 ARG 11 H 0.30 1.00 0.46 -0.55 8.46 9.66 1pg1A20 ARG 11 HA 0.10 0.15 0.65 -0.75 4.34 4.48 1pg1A20 ARG 11 HB2 0.08 -0.02 0.15 -0.04 1.90 2.07 1pg1A20 ARG 11 HB3 0.08 0.02 -0.15 -0.04 1.80 1.72 1pg1A20 ARG 11 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 1pg1A20 ARG 11 HG3 0.29 0.12 0.02 -0.04 1.67 2.06 1pg1A20 ARG 11 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.18 1pg1A20 ARG 11 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1pg1A20 PHE 12 H 0.22 0.21 -0.13 -0.55 8.34 8.09 1pg1A20 PHE 12 HA 0.02 0.12 0.66 -0.75 4.62 4.67 1pg1A20 PHE 12 HB2 0.03 0.04 -0.03 -0.04 3.15 3.14 1pg1A20 PHE 12 HB3 0.02 0.10 -0.23 -0.04 3.06 2.91 1pg1A20 PHE 12 HD2 0.04 -0.02 -0.01 -0.04 7.28 7.24 1pg1A20 PHE 12 HE2 0.04 0.01 0.04 -0.04 7.38 7.43 1pg1A20 PHE 12 HZ 0.03 -0.00 0.03 -0.04 7.32 7.34 1pg1A20 CYS 13 H 0.07 0.20 0.06 -0.55 8.50 8.28 1pg1A20 CYS 13 HA -0.12 0.24 0.28 -0.75 4.58 4.24 1pg1A20 CYS 13 HB2 -0.01 0.02 0.08 -0.04 2.97 3.02 1pg1A20 CYS 13 HB3 -0.05 0.03 -0.21 -0.04 2.97 2.70 1pg1A20 VAL 14 H -0.16 0.89 0.38 -0.55 8.24 8.80 1pg1A20 VAL 14 HA 0.01 0.14 0.92 -0.75 4.13 4.44 1pg1A20 VAL 14 HB 0.09 -0.01 0.01 -0.04 2.12 2.17 1pg1A20 VAL 14 HG13 0.35 0.01 -0.02 -0.04 0.97 1.27 1pg1A20 VAL 14 HG23 -0.39 0.03 0.12 -0.04 0.95 0.67 1pg1A20 CYS 15 H -0.06 0.18 0.19 -0.55 8.50 8.26 1pg1A20 CYS 15 HA -0.29 0.36 1.37 -0.75 4.58 5.27 1pg1A20 CYS 15 HB2 -0.10 -0.07 -0.04 -0.04 2.97 2.72 1pg1A20 CYS 15 HB3 -0.07 -0.03 0.06 -0.04 2.97 2.89 1pg1A20 VAL 16 H -0.18 0.99 0.53 -0.55 8.24 9.03 1pg1A20 VAL 16 HA -0.03 0.16 0.88 -0.75 4.13 4.39 1pg1A20 VAL 16 HB -0.03 0.01 0.03 -0.04 2.12 2.09 1pg1A20 VAL 16 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 1pg1A20 VAL 16 HG23 -0.05 0.04 -0.22 -0.04 0.95 0.67 1pg1A20 GLY 17 H -0.01 0.14 0.04 -0.55 8.43 8.05 1pg1A20 GLY 17 HA2 -0.02 0.28 0.69 -0.51 4.01 4.45 1pg1A20 GLY 17 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 1pg1A20 ARG 18 H -0.01 0.60 0.05 -0.55 8.46 8.56 1pg1A20 ARG 18 HA 0.01 0.04 0.24 -0.75 4.34 3.86 1pg1A20 ARG 18 HB2 0.00 0.22 0.29 -0.04 1.90 2.37 1pg1A20 ARG 18 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 1pg1A20 ARG 18 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.56 1pg1A20 ARG 18 HG3 -0.00 -0.10 -0.49 -0.04 1.67 1.04 1pg1A20 ARG 18 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1pg1A20 ARG 18 HD3 -0.00 -0.02 -0.10 -0.04 3.22 3.06