============================================================================= 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 0.440 -4.101 -0.985 -99.200 -91.000 PHE 12 1.000 -5.760 -5.966 2.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A9 ARG 1 HA -0.00 -0.11 0.20 -0.75 4.34 3.68 1pg1A9 ARG 1 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.94 1pg1A9 ARG 1 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 1pg1A9 ARG 1 HG2 0.00 -0.09 0.02 -0.04 1.67 1.56 1pg1A9 ARG 1 HG3 0.00 0.07 -0.16 -0.04 1.67 1.54 1pg1A9 ARG 1 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 1pg1A9 ARG 1 HD3 0.00 -0.08 -0.00 -0.04 3.22 3.10 1pg1A9 GLY 2 H -0.00 0.01 0.11 -0.55 8.43 8.00 1pg1A9 GLY 2 HA2 -0.00 0.03 0.49 -0.51 4.01 4.03 1pg1A9 GLY 2 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 1pg1A9 GLY 3 H -0.00 -0.03 0.12 -0.55 8.43 7.97 1pg1A9 GLY 3 HA2 0.00 0.12 0.49 -0.51 4.01 4.11 1pg1A9 GLY 3 HA3 0.00 -0.07 0.47 -0.51 4.01 3.90 1pg1A9 ARG 4 H -0.00 0.71 0.33 -0.55 8.46 8.95 1pg1A9 ARG 4 HA -0.02 0.21 0.69 -0.75 4.34 4.47 1pg1A9 ARG 4 HB2 -0.02 -0.14 -0.08 -0.04 1.90 1.62 1pg1A9 ARG 4 HB3 -0.02 0.25 0.15 -0.04 1.80 2.14 1pg1A9 ARG 4 HG2 -0.03 -0.05 -0.07 -0.04 1.67 1.47 1pg1A9 ARG 4 HG3 -0.05 0.03 0.11 -0.04 1.67 1.73 1pg1A9 ARG 4 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1pg1A9 ARG 4 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1pg1A9 LEU 5 H -0.06 0.50 0.28 -0.55 8.37 8.55 1pg1A9 LEU 5 HA -0.03 0.19 0.68 -0.75 4.35 4.44 1pg1A9 LEU 5 HB2 0.06 -0.01 -0.08 -0.04 1.64 1.57 1pg1A9 LEU 5 HB3 0.04 0.13 -0.19 -0.04 1.64 1.58 1pg1A9 LEU 5 HG -0.07 -0.17 0.01 -0.04 1.64 1.36 1pg1A9 CYS 6 H -0.10 0.27 0.14 -0.55 8.50 8.26 1pg1A9 CYS 6 HA -0.53 0.35 0.97 -0.75 4.58 4.62 1pg1A9 CYS 6 HB2 -0.12 -0.05 0.07 -0.04 2.97 2.83 1pg1A9 CYS 6 HB3 -0.18 0.02 0.03 -0.04 2.97 2.80 1pg1A9 TYR 7 H -0.88 0.41 0.31 -0.55 8.29 7.57 1pg1A9 TYR 7 HA -0.07 0.17 0.86 -0.75 4.56 4.77 1pg1A9 TYR 7 HB2 -0.08 0.04 -0.11 -0.04 3.06 2.87 1pg1A9 TYR 7 HB3 -0.06 0.08 -0.03 -0.04 2.98 2.93 1pg1A9 TYR 7 HD2 -0.14 0.02 -0.14 -0.04 7.15 6.85 1pg1A9 TYR 7 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.62 1pg1A9 CYS 8 H 0.05 0.19 0.14 -0.55 8.50 8.33 1pg1A9 CYS 8 HA -0.08 0.08 0.76 -0.75 4.58 4.59 1pg1A9 CYS 8 HB2 0.00 -0.02 0.14 -0.04 2.97 3.05 1pg1A9 CYS 8 HB3 0.01 0.08 -0.03 -0.04 2.97 2.98 1pg1A9 ARG 9 H -0.13 1.09 0.38 -0.55 8.46 9.25 1pg1A9 ARG 9 HA 0.04 0.16 0.67 -0.75 4.34 4.45 1pg1A9 ARG 9 HB2 -0.13 0.24 0.21 -0.04 1.90 2.18 1pg1A9 ARG 9 HB3 0.35 -0.16 0.09 -0.04 1.80 2.04 1pg1A9 ARG 9 HG2 0.20 0.02 0.03 -0.04 1.67 1.86 1pg1A9 ARG 9 HG3 0.05 -0.02 0.09 -0.04 1.67 1.75 1pg1A9 ARG 9 HD2 0.04 0.07 -0.09 -0.04 3.22 3.20 1pg1A9 ARG 9 HD3 -0.21 0.00 -0.07 -0.04 3.22 2.90 1pg1A9 ARG 10 H 0.09 0.16 0.15 -0.55 8.46 8.31 1pg1A9 ARG 10 HA 0.06 0.09 0.32 -0.75 4.34 4.05 1pg1A9 ARG 10 HB2 0.06 -0.03 0.16 -0.04 1.90 2.05 1pg1A9 ARG 10 HB3 0.06 0.04 -0.06 -0.04 1.80 1.80 1pg1A9 ARG 10 HG2 0.03 0.01 0.08 -0.04 1.67 1.75 1pg1A9 ARG 10 HG3 0.03 0.00 0.05 -0.04 1.67 1.71 1pg1A9 ARG 10 HD2 0.04 0.04 0.22 -0.04 3.22 3.48 1pg1A9 ARG 10 HD3 0.02 0.00 0.06 -0.04 3.22 3.27 1pg1A9 ARG 11 H 0.25 -0.10 -0.68 -0.55 8.46 7.38 1pg1A9 ARG 11 HA 0.09 0.22 0.81 -0.75 4.34 4.72 1pg1A9 ARG 11 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 1pg1A9 ARG 11 HB3 0.04 -0.03 -0.20 -0.04 1.80 1.57 1pg1A9 ARG 11 HG2 -0.05 -0.04 -0.08 -0.04 1.67 1.45 1pg1A9 ARG 11 HG3 0.07 0.04 -0.36 -0.04 1.67 1.39 1pg1A9 ARG 11 HD2 -0.10 0.00 -0.02 -0.04 3.22 3.06 1pg1A9 ARG 11 HD3 -0.37 -0.01 -0.07 -0.04 3.22 2.73 1pg1A9 PHE 12 H 0.33 0.26 -0.03 -0.55 8.34 8.34 1pg1A9 PHE 12 HA 0.02 0.06 0.43 -0.75 4.62 4.37 1pg1A9 PHE 12 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 1pg1A9 PHE 12 HB3 0.02 0.30 -0.14 -0.04 3.06 3.20 1pg1A9 PHE 12 HD2 0.03 -0.09 -0.12 -0.04 7.28 7.05 1pg1A9 PHE 12 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.32 1pg1A9 PHE 12 HZ 0.08 0.01 -0.05 -0.04 7.32 7.32 1pg1A9 CYS 13 H 0.03 0.18 0.17 -0.55 8.50 8.33 1pg1A9 CYS 13 HA -0.21 0.24 0.92 -0.75 4.58 4.77 1pg1A9 CYS 13 HB2 -0.04 -0.03 0.13 -0.04 2.97 2.99 1pg1A9 CYS 13 HB3 -0.10 0.04 -0.06 -0.04 2.97 2.81 1pg1A9 VAL 14 H -0.41 0.84 0.46 -0.55 8.24 8.57 1pg1A9 VAL 14 HA -0.26 0.19 0.92 -0.75 4.13 4.23 1pg1A9 VAL 14 HB -0.68 -0.07 0.02 -0.04 2.12 1.36 1pg1A9 VAL 14 HG13 0.03 0.02 0.02 -0.04 0.97 0.99 1pg1A9 VAL 14 HG23 -1.12 0.04 -0.11 -0.04 0.95 -0.28 1pg1A9 CYS 15 H -0.16 0.22 0.21 -0.55 8.50 8.21 1pg1A9 CYS 15 HA -0.28 0.35 1.17 -0.75 4.58 5.07 1pg1A9 CYS 15 HB2 -0.09 -0.05 0.07 -0.04 2.97 2.85 1pg1A9 CYS 15 HB3 -0.09 0.02 0.01 -0.04 2.97 2.87 1pg1A9 VAL 16 H -0.15 0.95 0.47 -0.55 8.24 8.96 1pg1A9 VAL 16 HA -0.03 0.18 0.86 -0.75 4.13 4.38 1pg1A9 VAL 16 HB -0.00 0.00 -0.10 -0.04 2.12 1.98 1pg1A9 VAL 16 HG13 0.02 -0.01 0.08 -0.04 0.97 1.03 1pg1A9 VAL 16 HG23 -0.05 0.06 -0.34 -0.04 0.95 0.57 1pg1A9 GLY 17 H -0.00 0.12 0.16 -0.55 8.43 8.16 1pg1A9 GLY 17 HA2 -0.01 0.19 1.00 -0.51 4.01 4.67 1pg1A9 GLY 17 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 1pg1A9 ARG 18 H 0.01 0.09 0.11 -0.55 8.46 8.11 1pg1A9 ARG 18 HA 0.01 0.20 0.46 -0.75 4.34 4.26 1pg1A9 ARG 18 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 1pg1A9 ARG 18 HB3 0.01 -0.01 0.11 -0.04 1.80 1.88 1pg1A9 ARG 18 HG2 0.01 0.04 0.06 -0.04 1.67 1.74 1pg1A9 ARG 18 HG3 0.01 0.03 0.04 -0.04 1.67 1.70 1pg1A9 ARG 18 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1pg1A9 ARG 18 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22