============================================================================= 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 0.645 -3.689 -0.488 -99.200 -91.000 PHE 12 1.000 -5.926 -6.512 2.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A10 ARG 1 HA 0.01 -0.10 0.22 -0.75 4.34 3.72 1pg1A10 ARG 1 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 1pg1A10 ARG 1 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 1pg1A10 ARG 1 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1pg1A10 ARG 1 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1pg1A10 ARG 1 HD2 0.00 -0.00 0.00 -0.04 3.22 3.19 1pg1A10 ARG 1 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 1pg1A10 GLY 2 H 0.01 0.16 0.10 -0.55 8.43 8.15 1pg1A10 GLY 2 HA2 0.01 -0.03 0.53 -0.51 4.01 4.00 1pg1A10 GLY 2 HA3 0.01 -0.06 0.36 -0.51 4.01 3.81 1pg1A10 GLY 3 H 0.01 0.14 0.17 -0.55 8.43 8.20 1pg1A10 GLY 3 HA2 0.01 -0.04 0.37 -0.51 4.01 3.83 1pg1A10 GLY 3 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 1pg1A10 ARG 4 H 0.01 0.17 0.14 -0.55 8.46 8.24 1pg1A10 ARG 4 HA 0.02 0.27 1.05 -0.75 4.34 4.92 1pg1A10 ARG 4 HB2 0.00 0.06 -0.19 -0.04 1.90 1.74 1pg1A10 ARG 4 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.71 1pg1A10 ARG 4 HG2 -0.01 0.10 -0.18 -0.04 1.67 1.54 1pg1A10 ARG 4 HG3 -0.01 -0.03 -0.24 -0.04 1.67 1.35 1pg1A10 ARG 4 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.94 1pg1A10 ARG 4 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1pg1A10 LEU 5 H 0.02 0.84 0.43 -0.55 8.37 9.11 1pg1A10 LEU 5 HA 0.01 0.12 0.83 -0.75 4.35 4.55 1pg1A10 LEU 5 HB2 0.13 0.00 -0.01 -0.04 1.64 1.72 1pg1A10 LEU 5 HB3 0.06 0.04 -0.14 -0.04 1.64 1.57 1pg1A10 LEU 5 HG 0.22 -0.07 0.14 -0.04 1.64 1.89 1pg1A10 CYS 6 H -0.04 0.22 0.15 -0.55 8.50 8.28 1pg1A10 CYS 6 HA -0.54 0.48 1.03 -0.75 4.58 4.80 1pg1A10 CYS 6 HB2 -0.13 -0.01 -0.10 -0.04 2.97 2.69 1pg1A10 CYS 6 HB3 -0.20 -0.01 -0.31 -0.04 2.97 2.41 1pg1A10 TYR 7 H -1.27 0.74 0.29 -0.55 8.29 7.50 1pg1A10 TYR 7 HA -0.08 0.17 0.93 -0.75 4.56 4.83 1pg1A10 TYR 7 HB2 -0.12 0.01 -0.15 -0.04 3.06 2.76 1pg1A10 TYR 7 HB3 -0.07 0.04 -0.03 -0.04 2.98 2.88 1pg1A10 TYR 7 HD2 -0.14 -0.05 -0.12 -0.04 7.15 6.80 1pg1A10 TYR 7 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 1pg1A10 CYS 8 H -0.00 0.20 0.08 -0.55 8.50 8.23 1pg1A10 CYS 8 HA -0.17 0.16 0.29 -0.75 4.58 4.11 1pg1A10 CYS 8 HB2 -0.03 0.01 0.11 -0.04 2.97 3.02 1pg1A10 CYS 8 HB3 -0.03 0.02 -0.11 -0.04 2.97 2.81 1pg1A10 ARG 9 H -0.55 1.00 0.34 -0.55 8.46 8.70 1pg1A10 ARG 9 HA -0.07 0.11 0.75 -0.75 4.34 4.39 1pg1A10 ARG 9 HB2 -1.04 0.08 0.26 -0.04 1.90 1.16 1pg1A10 ARG 9 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 1pg1A10 ARG 9 HG2 -0.07 0.01 -0.06 -0.04 1.67 1.51 1pg1A10 ARG 9 HG3 0.02 0.03 -0.12 -0.04 1.67 1.56 1pg1A10 ARG 9 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 1pg1A10 ARG 9 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1pg1A10 ARG 10 H 0.01 0.27 0.10 -0.55 8.46 8.29 1pg1A10 ARG 10 HA 0.05 0.04 0.39 -0.75 4.34 4.07 1pg1A10 ARG 10 HB2 0.13 -0.04 -0.32 -0.04 1.90 1.62 1pg1A10 ARG 10 HB3 0.15 0.05 0.10 -0.04 1.80 2.06 1pg1A10 ARG 10 HG2 0.05 -0.01 0.06 -0.04 1.67 1.72 1pg1A10 ARG 10 HG3 0.06 0.00 -0.01 -0.04 1.67 1.68 1pg1A10 ARG 10 HD2 0.06 0.01 -0.08 -0.04 3.22 3.16 1pg1A10 ARG 10 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 1pg1A10 ARG 11 H 0.29 0.90 0.48 -0.55 8.46 9.57 1pg1A10 ARG 11 HA 0.09 0.14 0.62 -0.75 4.34 4.43 1pg1A10 ARG 11 HB2 0.11 -0.05 -0.14 -0.04 1.90 1.78 1pg1A10 ARG 11 HB3 0.11 -0.00 0.07 -0.04 1.80 1.94 1pg1A10 ARG 11 HG2 0.05 0.10 0.08 -0.04 1.67 1.87 1pg1A10 ARG 11 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1pg1A10 ARG 11 HD2 0.06 -0.00 0.10 -0.04 3.22 3.34 1pg1A10 ARG 11 HD3 0.04 -0.02 0.06 -0.04 3.22 3.25 1pg1A10 PHE 12 H 0.15 0.23 -0.11 -0.55 8.34 8.06 1pg1A10 PHE 12 HA 0.00 0.11 0.66 -0.75 4.62 4.64 1pg1A10 PHE 12 HB2 0.00 0.04 0.00 -0.04 3.15 3.15 1pg1A10 PHE 12 HB3 0.01 0.09 -0.24 -0.04 3.06 2.88 1pg1A10 PHE 12 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 1pg1A10 PHE 12 HE2 0.05 0.00 0.02 -0.04 7.38 7.41 1pg1A10 PHE 12 HZ 0.07 0.00 0.02 -0.04 7.32 7.37 1pg1A10 CYS 13 H 0.03 0.19 0.08 -0.55 8.50 8.25 1pg1A10 CYS 13 HA -0.22 0.28 0.45 -0.75 4.58 4.33 1pg1A10 CYS 13 HB2 -0.04 -0.00 0.07 -0.04 2.97 2.96 1pg1A10 CYS 13 HB3 -0.09 0.01 -0.13 -0.04 2.97 2.72 1pg1A10 VAL 14 H -0.45 0.91 0.40 -0.55 8.24 8.55 1pg1A10 VAL 14 HA -0.11 0.15 0.96 -0.75 4.13 4.38 1pg1A10 VAL 14 HB -0.16 0.01 -0.00 -0.04 2.12 1.92 1pg1A10 VAL 14 HG13 0.34 0.00 -0.03 -0.04 0.97 1.24 1pg1A10 VAL 14 HG23 -0.52 0.03 0.10 -0.04 0.95 0.52 1pg1A10 CYS 15 H -0.15 0.19 0.16 -0.55 8.50 8.15 1pg1A10 CYS 15 HA -0.33 0.30 1.09 -0.75 4.58 4.89 1pg1A10 CYS 15 HB2 -0.12 -0.04 -0.02 -0.04 2.97 2.75 1pg1A10 CYS 15 HB3 -0.08 0.01 0.00 -0.04 2.97 2.86 1pg1A10 VAL 16 H -0.09 0.95 0.46 -0.55 8.24 9.01 1pg1A10 VAL 16 HA 0.00 0.15 0.84 -0.75 4.13 4.36 1pg1A10 VAL 16 HB 0.09 0.04 -0.13 -0.04 2.12 2.08 1pg1A10 VAL 16 HG13 0.21 0.01 0.05 -0.04 0.97 1.19 1pg1A10 VAL 16 HG23 0.07 -0.02 -0.12 -0.04 0.95 0.84 1pg1A10 GLY 17 H 0.02 0.17 0.07 -0.55 8.43 8.14 1pg1A10 GLY 17 HA2 0.01 0.10 0.83 -0.51 4.01 4.45 1pg1A10 GLY 17 HA3 0.01 0.00 0.36 -0.51 4.01 3.87 1pg1A10 ARG 18 H 0.05 0.13 -0.51 -0.55 8.46 7.57 1pg1A10 ARG 18 HA 0.02 0.30 0.50 -0.75 4.34 4.41 1pg1A10 ARG 18 HB2 0.03 0.01 -0.31 -0.04 1.90 1.60 1pg1A10 ARG 18 HB3 0.05 -0.07 -0.06 -0.04 1.80 1.68 1pg1A10 ARG 18 HG2 0.02 0.04 0.07 -0.04 1.67 1.76 1pg1A10 ARG 18 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 1pg1A10 ARG 18 HD2 0.01 -0.02 0.00 -0.04 3.22 3.18 1pg1A10 ARG 18 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15