============================================================================= 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 0.411 -3.840 -0.443 -99.200 -91.000 PHE 12 1.000 -6.428 -4.669 3.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A16 ARG 1 HA 0.01 -0.04 0.14 -0.75 4.34 3.68 1pg1A16 ARG 1 HB2 0.00 -0.04 0.03 -0.04 1.90 1.85 1pg1A16 ARG 1 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 1pg1A16 ARG 1 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.52 1pg1A16 ARG 1 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 1pg1A16 ARG 1 HD2 0.00 -0.09 -0.03 -0.04 3.22 3.06 1pg1A16 ARG 1 HD3 0.01 0.44 -0.27 -0.04 3.22 3.36 1pg1A16 GLY 2 H 0.00 0.11 0.07 -0.55 8.43 8.06 1pg1A16 GLY 2 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1pg1A16 GLY 2 HA3 0.01 -0.01 0.40 -0.51 4.01 3.89 1pg1A16 GLY 3 H 0.01 0.06 0.13 -0.55 8.43 8.08 1pg1A16 GLY 3 HA2 0.00 0.22 0.92 -0.51 4.01 4.64 1pg1A16 GLY 3 HA3 0.00 -0.08 0.37 -0.51 4.01 3.79 1pg1A16 ARG 4 H 0.00 0.12 0.24 -0.55 8.46 8.27 1pg1A16 ARG 4 HA 0.01 0.23 0.99 -0.75 4.34 4.83 1pg1A16 ARG 4 HB2 -0.01 0.00 -0.22 -0.04 1.90 1.63 1pg1A16 ARG 4 HB3 -0.00 0.00 -0.18 -0.04 1.80 1.58 1pg1A16 ARG 4 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.52 1pg1A16 ARG 4 HG3 -0.00 -0.08 0.05 -0.04 1.67 1.60 1pg1A16 ARG 4 HD2 -0.03 -0.00 -0.26 -0.04 3.22 2.88 1pg1A16 ARG 4 HD3 -0.02 -0.00 -0.13 -0.04 3.22 3.02 1pg1A16 LEU 5 H 0.01 0.82 0.41 -0.55 8.37 9.07 1pg1A16 LEU 5 HA 0.01 0.11 0.83 -0.75 4.35 4.55 1pg1A16 LEU 5 HB2 0.13 0.00 -0.00 -0.04 1.64 1.73 1pg1A16 LEU 5 HB3 0.06 0.07 -0.13 -0.04 1.64 1.60 1pg1A16 LEU 5 HG 0.22 -0.12 0.22 -0.04 1.64 1.91 1pg1A16 CYS 6 H -0.03 0.21 0.15 -0.55 8.50 8.28 1pg1A16 CYS 6 HA -0.47 0.47 1.15 -0.75 4.58 4.98 1pg1A16 CYS 6 HB2 -0.11 -0.01 -0.00 -0.04 2.97 2.80 1pg1A16 CYS 6 HB3 -0.19 0.00 -0.23 -0.04 2.97 2.51 1pg1A16 TYR 7 H -1.21 0.88 0.39 -0.55 8.29 7.80 1pg1A16 TYR 7 HA -0.07 0.17 0.96 -0.75 4.56 4.87 1pg1A16 TYR 7 HB2 -0.09 -0.00 -0.12 -0.04 3.06 2.81 1pg1A16 TYR 7 HB3 -0.06 0.04 -0.03 -0.04 2.98 2.89 1pg1A16 TYR 7 HD2 -0.12 -0.05 -0.10 -0.04 7.15 6.84 1pg1A16 TYR 7 HE2 -0.09 -0.02 -0.00 -0.04 6.85 6.70 1pg1A16 CYS 8 H 0.02 0.20 0.09 -0.55 8.50 8.27 1pg1A16 CYS 8 HA -0.10 0.22 0.41 -0.75 4.58 4.35 1pg1A16 CYS 8 HB2 -0.01 -0.00 0.15 -0.04 2.97 3.07 1pg1A16 CYS 8 HB3 0.00 0.02 0.06 -0.04 2.97 3.01 1pg1A16 ARG 9 H -0.09 0.74 0.39 -0.55 8.46 8.94 1pg1A16 ARG 9 HA 0.03 0.17 0.70 -0.75 4.34 4.49 1pg1A16 ARG 9 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1pg1A16 ARG 9 HB3 0.03 0.01 -0.29 -0.04 1.80 1.51 1pg1A16 ARG 9 HG2 0.18 0.07 -0.02 -0.04 1.67 1.86 1pg1A16 ARG 9 HG3 0.04 -0.00 -0.26 -0.04 1.67 1.41 1pg1A16 ARG 9 HD2 -0.13 0.01 -0.05 -0.04 3.22 3.01 1pg1A16 ARG 9 HD3 -0.25 -0.02 -0.09 -0.04 3.22 2.82 1pg1A16 ARG 10 H 0.05 0.19 0.09 -0.55 8.46 8.23 1pg1A16 ARG 10 HA 0.08 0.04 0.42 -0.75 4.34 4.12 1pg1A16 ARG 10 HB2 0.14 -0.04 -0.25 -0.04 1.90 1.71 1pg1A16 ARG 10 HB3 0.33 0.05 0.27 -0.04 1.80 2.40 1pg1A16 ARG 10 HG2 0.08 -0.02 0.06 -0.04 1.67 1.76 1pg1A16 ARG 10 HG3 0.14 0.00 -0.01 -0.04 1.67 1.76 1pg1A16 ARG 10 HD2 0.12 0.00 -0.08 -0.04 3.22 3.22 1pg1A16 ARG 10 HD3 0.12 0.05 -0.38 -0.04 3.22 2.98 1pg1A16 ARG 11 H 0.34 0.76 0.29 -0.55 8.46 9.29 1pg1A16 ARG 11 HA 0.13 0.05 0.29 -0.75 4.34 4.06 1pg1A16 ARG 11 HB2 0.06 -0.03 0.18 -0.04 1.90 2.07 1pg1A16 ARG 11 HB3 0.08 0.15 0.01 -0.04 1.80 2.00 1pg1A16 ARG 11 HG2 0.01 0.00 -0.13 -0.04 1.67 1.52 1pg1A16 ARG 11 HG3 0.30 -0.04 -0.15 -0.04 1.67 1.74 1pg1A16 ARG 11 HD2 -0.79 -0.01 -0.12 -0.04 3.22 2.25 1pg1A16 ARG 11 HD3 -0.10 0.02 -0.30 -0.04 3.22 2.80 1pg1A16 PHE 12 H 0.23 0.37 0.14 -0.55 8.34 8.53 1pg1A16 PHE 12 HA 0.01 0.04 0.36 -0.75 4.62 4.27 1pg1A16 PHE 12 HB2 -0.01 -0.07 0.15 -0.04 3.15 3.18 1pg1A16 PHE 12 HB3 0.00 0.34 0.08 -0.04 3.06 3.44 1pg1A16 PHE 12 HD2 0.00 -0.12 -0.18 -0.04 7.28 6.94 1pg1A16 PHE 12 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.29 1pg1A16 PHE 12 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 1pg1A16 CYS 13 H 0.07 0.17 0.13 -0.55 8.50 8.32 1pg1A16 CYS 13 HA -0.25 0.23 0.45 -0.75 4.58 4.26 1pg1A16 CYS 13 HB2 -0.03 -0.01 0.12 -0.04 2.97 3.01 1pg1A16 CYS 13 HB3 -0.11 0.01 -0.11 -0.04 2.97 2.72 1pg1A16 VAL 14 H -0.63 0.93 0.44 -0.55 8.24 8.43 1pg1A16 VAL 14 HA -0.35 0.15 0.91 -0.75 4.13 4.09 1pg1A16 VAL 14 HB -0.75 -0.05 0.10 -0.04 2.12 1.38 1pg1A16 VAL 14 HG13 0.02 -0.00 0.00 -0.04 0.97 0.95 1pg1A16 VAL 14 HG23 -1.26 0.02 -0.04 -0.04 0.95 -0.36 1pg1A16 CYS 15 H -0.20 0.21 0.17 -0.55 8.50 8.13 1pg1A16 CYS 15 HA -0.35 0.47 1.29 -0.75 4.58 5.24 1pg1A16 CYS 15 HB2 -0.15 -0.04 -0.10 -0.04 2.97 2.63 1pg1A16 CYS 15 HB3 -0.09 -0.00 0.05 -0.04 2.97 2.88 1pg1A16 VAL 16 H -0.09 0.78 0.41 -0.55 8.24 8.80 1pg1A16 VAL 16 HA -0.00 0.18 0.95 -0.75 4.13 4.50 1pg1A16 VAL 16 HB 0.06 -0.11 0.08 -0.04 2.12 2.10 1pg1A16 VAL 16 HG13 0.06 0.03 -0.17 -0.04 0.97 0.85 1pg1A16 VAL 16 HG23 0.17 0.02 0.06 -0.04 0.95 1.16 1pg1A16 GLY 17 H 0.01 0.17 0.14 -0.55 8.43 8.21 1pg1A16 GLY 17 HA2 0.01 0.27 1.08 -0.51 4.01 4.86 1pg1A16 GLY 17 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 1pg1A16 ARG 18 H 0.03 0.01 -0.09 -0.55 8.46 7.86 1pg1A16 ARG 18 HA 0.02 0.01 0.18 -0.75 4.34 3.79 1pg1A16 ARG 18 HB2 0.02 -0.01 -0.16 -0.04 1.90 1.71 1pg1A16 ARG 18 HB3 0.01 0.37 0.14 -0.04 1.80 2.29 1pg1A16 ARG 18 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 1pg1A16 ARG 18 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 1pg1A16 ARG 18 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1pg1A16 ARG 18 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20