============================================================================= 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 -3.714 -0.336 -99.200 -91.000 PHE 12 1.000 -6.040 -6.157 2.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A1 ARG 1 HA 0.00 -0.11 0.21 -0.75 4.34 3.69 1pg1A1 ARG 1 HB2 0.00 -0.04 0.06 -0.04 1.90 1.87 1pg1A1 ARG 1 HB3 0.00 0.07 -0.06 -0.04 1.80 1.78 1pg1A1 ARG 1 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 1pg1A1 ARG 1 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1pg1A1 ARG 1 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1pg1A1 ARG 1 HD3 0.01 0.37 -0.03 -0.04 3.22 3.53 1pg1A1 GLY 2 H 0.00 0.04 0.08 -0.55 8.43 8.01 1pg1A1 GLY 2 HA2 0.00 0.17 0.68 -0.51 4.01 4.36 1pg1A1 GLY 2 HA3 0.00 -0.06 0.35 -0.51 4.01 3.79 1pg1A1 GLY 3 H 0.01 0.04 0.17 -0.55 8.43 8.10 1pg1A1 GLY 3 HA2 0.01 0.24 0.67 -0.51 4.01 4.42 1pg1A1 GLY 3 HA3 0.01 -0.03 0.29 -0.51 4.01 3.76 1pg1A1 ARG 4 H 0.01 -0.04 0.10 -0.55 8.46 7.97 1pg1A1 ARG 4 HA 0.01 0.10 0.68 -0.75 4.34 4.37 1pg1A1 ARG 4 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1pg1A1 ARG 4 HB3 -0.01 0.06 0.03 -0.04 1.80 1.85 1pg1A1 ARG 4 HG2 0.00 -0.10 0.10 -0.04 1.67 1.63 1pg1A1 ARG 4 HG3 -0.00 0.03 0.03 -0.04 1.67 1.68 1pg1A1 ARG 4 HD2 0.01 -0.13 0.00 -0.04 3.22 3.06 1pg1A1 ARG 4 HD3 0.00 0.01 -0.03 -0.04 3.22 3.17 1pg1A1 LEU 5 H 0.01 0.84 0.46 -0.55 8.37 9.14 1pg1A1 LEU 5 HA 0.02 0.09 0.67 -0.75 4.35 4.37 1pg1A1 LEU 5 HB2 0.15 -0.03 -0.01 -0.04 1.64 1.72 1pg1A1 LEU 5 HB3 0.07 0.16 -0.18 -0.04 1.64 1.64 1pg1A1 LEU 5 HG 0.19 -0.11 0.02 -0.04 1.64 1.70 1pg1A1 CYS 6 H -0.01 0.23 0.13 -0.55 8.50 8.31 1pg1A1 CYS 6 HA -0.46 0.52 1.05 -0.75 4.58 4.94 1pg1A1 CYS 6 HB2 -0.09 -0.05 -0.12 -0.04 2.97 2.67 1pg1A1 CYS 6 HB3 -0.11 -0.02 -0.04 -0.04 2.97 2.75 1pg1A1 TYR 7 H -1.22 0.62 0.31 -0.55 8.29 7.45 1pg1A1 TYR 7 HA -0.08 0.18 0.94 -0.75 4.56 4.85 1pg1A1 TYR 7 HB2 -0.11 0.02 -0.13 -0.04 3.06 2.79 1pg1A1 TYR 7 HB3 -0.07 0.05 -0.03 -0.04 2.98 2.89 1pg1A1 TYR 7 HD2 -0.14 -0.03 -0.14 -0.04 7.15 6.80 1pg1A1 TYR 7 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 1pg1A1 CYS 8 H 0.00 0.20 0.08 -0.55 8.50 8.23 1pg1A1 CYS 8 HA -0.17 0.19 0.27 -0.75 4.58 4.12 1pg1A1 CYS 8 HB2 -0.02 0.01 0.09 -0.04 2.97 3.01 1pg1A1 CYS 8 HB3 -0.01 0.02 -0.12 -0.04 2.97 2.81 1pg1A1 ARG 9 H -0.46 0.99 0.36 -0.55 8.46 8.80 1pg1A1 ARG 9 HA 0.00 0.11 0.75 -0.75 4.34 4.45 1pg1A1 ARG 9 HB2 -0.61 0.09 0.25 -0.04 1.90 1.58 1pg1A1 ARG 9 HB3 0.19 -0.01 0.06 -0.04 1.80 2.00 1pg1A1 ARG 9 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1pg1A1 ARG 9 HG3 0.08 0.00 -0.13 -0.04 1.67 1.58 1pg1A1 ARG 9 HD2 0.12 0.01 0.02 -0.04 3.22 3.32 1pg1A1 ARG 9 HD3 0.07 -0.00 -0.01 -0.04 3.22 3.24 1pg1A1 ARG 10 H 0.05 0.26 0.11 -0.55 8.46 8.33 1pg1A1 ARG 10 HA 0.06 0.04 0.39 -0.75 4.34 4.08 1pg1A1 ARG 10 HB2 0.12 -0.04 -0.22 -0.04 1.90 1.72 1pg1A1 ARG 10 HB3 0.15 0.06 0.13 -0.04 1.80 2.09 1pg1A1 ARG 10 HG2 0.05 -0.01 0.06 -0.04 1.67 1.73 1pg1A1 ARG 10 HG3 0.06 -0.00 -0.01 -0.04 1.67 1.67 1pg1A1 ARG 10 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 1pg1A1 ARG 10 HD3 0.07 0.02 -0.19 -0.04 3.22 3.07 1pg1A1 ARG 11 H 0.30 0.90 0.47 -0.55 8.46 9.58 1pg1A1 ARG 11 HA 0.09 0.14 0.59 -0.75 4.34 4.41 1pg1A1 ARG 11 HB2 0.08 -0.00 -0.23 -0.04 1.90 1.70 1pg1A1 ARG 11 HB3 0.10 0.01 0.02 -0.04 1.80 1.88 1pg1A1 ARG 11 HG2 0.06 -0.01 0.18 -0.04 1.67 1.86 1pg1A1 ARG 11 HG3 0.04 0.01 0.05 -0.04 1.67 1.73 1pg1A1 ARG 11 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 1pg1A1 ARG 11 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 1pg1A1 PHE 12 H 0.27 0.24 -0.09 -0.55 8.34 8.20 1pg1A1 PHE 12 HA -0.00 0.12 0.67 -0.75 4.62 4.65 1pg1A1 PHE 12 HB2 -0.01 0.04 0.01 -0.04 3.15 3.15 1pg1A1 PHE 12 HB3 0.01 0.08 -0.26 -0.04 3.06 2.85 1pg1A1 PHE 12 HD2 0.01 0.05 0.02 -0.04 7.28 7.32 1pg1A1 PHE 12 HE2 0.04 0.00 0.02 -0.04 7.38 7.40 1pg1A1 PHE 12 HZ 0.07 0.00 0.01 -0.04 7.32 7.37 1pg1A1 CYS 13 H 0.01 0.20 0.08 -0.55 8.50 8.24 1pg1A1 CYS 13 HA -0.26 0.24 0.38 -0.75 4.58 4.19 1pg1A1 CYS 13 HB2 -0.06 -0.00 0.08 -0.04 2.97 2.95 1pg1A1 CYS 13 HB3 -0.12 0.02 -0.15 -0.04 2.97 2.69 1pg1A1 VAL 14 H -0.58 0.92 0.42 -0.55 8.24 8.46 1pg1A1 VAL 14 HA -0.18 0.14 0.89 -0.75 4.13 4.22 1pg1A1 VAL 14 HB -0.56 -0.04 0.04 -0.04 2.12 1.51 1pg1A1 VAL 14 HG13 0.16 0.01 -0.00 -0.04 0.97 1.10 1pg1A1 VAL 14 HG23 -0.90 0.04 0.04 -0.04 0.95 0.08 1pg1A1 CYS 15 H -0.15 0.18 0.19 -0.55 8.50 8.17 1pg1A1 CYS 15 HA -0.26 0.28 1.08 -0.75 4.58 4.93 1pg1A1 CYS 15 HB2 -0.09 -0.02 0.15 -0.04 2.97 2.97 1pg1A1 CYS 15 HB3 -0.07 0.01 -0.00 -0.04 2.97 2.87 1pg1A1 VAL 16 H -0.10 1.00 0.50 -0.55 8.24 9.09 1pg1A1 VAL 16 HA 0.01 0.17 0.82 -0.75 4.13 4.37 1pg1A1 VAL 16 HB 0.10 0.02 -0.20 -0.04 2.12 2.00 1pg1A1 VAL 16 HG13 0.23 0.02 -0.11 -0.04 0.97 1.08 1pg1A1 VAL 16 HG23 0.08 0.00 -0.02 -0.04 0.95 0.97 1pg1A1 GLY 17 H 0.03 0.21 0.06 -0.55 8.43 8.18 1pg1A1 GLY 17 HA2 0.02 0.14 0.77 -0.51 4.01 4.44 1pg1A1 GLY 17 HA3 0.01 0.01 0.28 -0.51 4.01 3.81 1pg1A1 ARG 18 H 0.03 0.49 -0.05 -0.55 8.46 8.37 1pg1A1 ARG 18 HA 0.02 0.18 0.57 -0.75 4.34 4.35 1pg1A1 ARG 18 HB2 0.03 -0.03 -0.01 -0.04 1.90 1.85 1pg1A1 ARG 18 HB3 0.02 0.07 0.08 -0.04 1.80 1.93 1pg1A1 ARG 18 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 1pg1A1 ARG 18 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 1pg1A1 ARG 18 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1pg1A1 ARG 18 HD3 0.00 0.01 0.00 -0.04 3.22 3.20