============================================================================= 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 0.517 -3.557 -1.375 -99.200 -91.000 PHE 12 1.000 -5.059 -5.744 3.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A12 ARG 1 HA 0.01 -0.13 0.25 -0.75 4.34 3.72 1pg1A12 ARG 1 HB2 0.01 -0.02 0.07 -0.04 1.90 1.91 1pg1A12 ARG 1 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 1pg1A12 ARG 1 HG2 0.01 -0.02 -0.13 -0.04 1.67 1.49 1pg1A12 ARG 1 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 1pg1A12 ARG 1 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1pg1A12 ARG 1 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1pg1A12 GLY 2 H 0.01 0.10 0.15 -0.55 8.43 8.15 1pg1A12 GLY 2 HA2 0.01 -0.06 0.29 -0.51 4.01 3.75 1pg1A12 GLY 2 HA3 0.02 0.18 0.81 -0.51 4.01 4.52 1pg1A12 GLY 3 H 0.02 0.08 0.05 -0.55 8.43 8.04 1pg1A12 GLY 3 HA2 0.01 0.19 0.67 -0.51 4.01 4.37 1pg1A12 GLY 3 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 1pg1A12 ARG 4 H 0.02 0.21 0.14 -0.55 8.46 8.28 1pg1A12 ARG 4 HA 0.04 0.13 0.33 -0.75 4.34 4.09 1pg1A12 ARG 4 HB2 0.02 0.15 0.16 -0.04 1.90 2.19 1pg1A12 ARG 4 HB3 0.02 -0.05 -0.24 -0.04 1.80 1.49 1pg1A12 ARG 4 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 1pg1A12 ARG 4 HG3 0.02 -0.07 0.13 -0.04 1.67 1.71 1pg1A12 ARG 4 HD2 0.02 0.07 -0.14 -0.04 3.22 3.12 1pg1A12 ARG 4 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1pg1A12 LEU 5 H 0.05 0.49 0.35 -0.55 8.37 8.72 1pg1A12 LEU 5 HA 0.05 0.04 0.43 -0.75 4.35 4.12 1pg1A12 LEU 5 HB2 0.14 -0.01 0.06 -0.04 1.64 1.79 1pg1A12 LEU 5 HB3 0.06 0.26 0.28 -0.04 1.64 2.21 1pg1A12 LEU 5 HG 0.35 -0.07 -0.16 -0.04 1.64 1.71 1pg1A12 CYS 6 H 0.07 0.20 0.19 -0.55 8.50 8.41 1pg1A12 CYS 6 HA -0.27 0.60 1.29 -0.75 4.58 5.44 1pg1A12 CYS 6 HB2 -0.04 -0.06 0.01 -0.04 2.97 2.85 1pg1A12 CYS 6 HB3 -0.06 -0.02 0.04 -0.04 2.97 2.89 1pg1A12 TYR 7 H -0.94 0.62 0.36 -0.55 8.29 7.78 1pg1A12 TYR 7 HA -0.07 0.16 0.89 -0.75 4.56 4.79 1pg1A12 TYR 7 HB2 -0.09 0.02 -0.11 -0.04 3.06 2.84 1pg1A12 TYR 7 HB3 -0.06 0.05 -0.06 -0.04 2.98 2.87 1pg1A12 TYR 7 HD2 -0.11 -0.05 -0.29 -0.04 7.15 6.66 1pg1A12 TYR 7 HE2 -0.08 0.00 -0.11 -0.04 6.85 6.62 1pg1A12 CYS 8 H 0.01 0.19 0.12 -0.55 8.50 8.27 1pg1A12 CYS 8 HA -0.16 0.14 0.65 -0.75 4.58 4.46 1pg1A12 CYS 8 HB2 -0.02 -0.03 0.14 -0.04 2.97 3.02 1pg1A12 CYS 8 HB3 -0.01 0.07 -0.02 -0.04 2.97 2.96 1pg1A12 ARG 9 H -0.19 0.99 0.40 -0.55 8.46 9.10 1pg1A12 ARG 9 HA 0.03 0.16 0.66 -0.75 4.34 4.44 1pg1A12 ARG 9 HB2 -0.08 0.17 0.18 -0.04 1.90 2.13 1pg1A12 ARG 9 HB3 0.09 -0.15 0.12 -0.04 1.80 1.82 1pg1A12 ARG 9 HG2 0.05 0.02 0.04 -0.04 1.67 1.75 1pg1A12 ARG 9 HG3 0.16 0.03 -0.04 -0.04 1.67 1.78 1pg1A12 ARG 9 HD2 0.12 0.02 0.01 -0.04 3.22 3.33 1pg1A12 ARG 9 HD3 0.07 -0.03 0.04 -0.04 3.22 3.26 1pg1A12 ARG 10 H 0.05 0.16 0.16 -0.55 8.46 8.28 1pg1A12 ARG 10 HA 0.04 0.10 0.33 -0.75 4.34 4.05 1pg1A12 ARG 10 HB2 0.04 -0.03 0.17 -0.04 1.90 2.04 1pg1A12 ARG 10 HB3 0.05 0.04 -0.05 -0.04 1.80 1.80 1pg1A12 ARG 10 HG2 0.03 0.02 0.08 -0.04 1.67 1.76 1pg1A12 ARG 10 HG3 0.03 -0.00 0.05 -0.04 1.67 1.71 1pg1A12 ARG 10 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1pg1A12 ARG 10 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 1pg1A12 ARG 11 H 0.16 -0.10 -0.64 -0.55 8.46 7.33 1pg1A12 ARG 11 HA 0.11 0.21 0.83 -0.75 4.34 4.74 1pg1A12 ARG 11 HB2 0.15 -0.06 -0.04 -0.04 1.90 1.91 1pg1A12 ARG 11 HB3 0.38 0.01 -0.08 -0.04 1.80 2.08 1pg1A12 ARG 11 HG2 0.04 0.05 0.13 -0.04 1.67 1.85 1pg1A12 ARG 11 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 1pg1A12 ARG 11 HD2 -0.12 -0.01 -0.00 -0.04 3.22 3.05 1pg1A12 ARG 11 HD3 -0.18 -0.02 -0.06 -0.04 3.22 2.93 1pg1A12 PHE 12 H 0.19 0.19 -0.04 -0.55 8.34 8.12 1pg1A12 PHE 12 HA -0.01 0.05 0.31 -0.75 4.62 4.22 1pg1A12 PHE 12 HB2 -0.03 -0.07 0.16 -0.04 3.15 3.17 1pg1A12 PHE 12 HB3 -0.01 0.43 0.26 -0.04 3.06 3.70 1pg1A12 PHE 12 HD2 -0.02 -0.09 -0.31 -0.04 7.28 6.82 1pg1A12 PHE 12 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.22 1pg1A12 PHE 12 HZ 0.01 0.00 -0.08 -0.04 7.32 7.21 1pg1A12 CYS 13 H 0.04 0.18 0.15 -0.55 8.50 8.33 1pg1A12 CYS 13 HA -0.34 0.30 0.81 -0.75 4.58 4.59 1pg1A12 CYS 13 HB2 -0.06 -0.01 0.12 -0.04 2.97 2.98 1pg1A12 CYS 13 HB3 -0.13 0.02 -0.10 -0.04 2.97 2.72 1pg1A12 VAL 14 H -0.82 0.81 0.44 -0.55 8.24 8.12 1pg1A12 VAL 14 HA -0.33 0.17 0.93 -0.75 4.13 4.14 1pg1A12 VAL 14 HB -1.25 -0.04 0.04 -0.04 2.12 0.82 1pg1A12 VAL 14 HG13 0.07 0.02 -0.03 -0.04 0.97 0.98 1pg1A12 VAL 14 HG23 -1.37 0.03 -0.10 -0.04 0.95 -0.53 1pg1A12 CYS 15 H -0.14 0.21 0.15 -0.55 8.50 8.16 1pg1A12 CYS 15 HA -0.17 0.27 1.11 -0.75 4.58 5.03 1pg1A12 CYS 15 HB2 -0.07 -0.02 0.05 -0.04 2.97 2.88 1pg1A12 CYS 15 HB3 -0.04 0.02 -0.02 -0.04 2.97 2.89 1pg1A12 VAL 16 H 0.00 0.97 0.40 -0.55 8.24 9.06 1pg1A12 VAL 16 HA 0.03 0.17 0.82 -0.75 4.13 4.40 1pg1A12 VAL 16 HB 0.09 -0.18 -0.08 -0.04 2.12 1.91 1pg1A12 VAL 16 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.88 1pg1A12 VAL 16 HG23 0.24 -0.00 -0.16 -0.04 0.95 0.99 1pg1A12 GLY 17 H 0.02 0.19 0.02 -0.55 8.43 8.12 1pg1A12 GLY 17 HA2 0.02 0.07 0.65 -0.51 4.01 4.24 1pg1A12 GLY 17 HA3 0.01 0.00 0.32 -0.51 4.01 3.84 1pg1A12 ARG 18 H 0.02 0.90 -0.03 -0.55 8.46 8.80 1pg1A12 ARG 18 HA 0.02 0.37 0.16 -0.75 4.34 4.14 1pg1A12 ARG 18 HB2 0.01 -0.04 0.00 -0.04 1.90 1.83 1pg1A12 ARG 18 HB3 0.01 0.07 -0.48 -0.04 1.80 1.35 1pg1A12 ARG 18 HG2 0.01 0.03 0.12 -0.04 1.67 1.79 1pg1A12 ARG 18 HG3 0.01 -0.07 0.06 -0.04 1.67 1.63 1pg1A12 ARG 18 HD2 0.01 -0.05 0.05 -0.04 3.22 3.18 1pg1A12 ARG 18 HD3 0.01 -0.07 0.01 -0.04 3.22 3.12