============================================================================= 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 0.424 -4.045 -2.110 -99.200 -91.000 PHE 12 1.000 -4.708 -7.411 1.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A13 ARG 1 HA 0.01 -0.06 0.18 -0.75 4.34 3.72 1pg1A13 ARG 1 HB2 0.00 -0.01 0.06 -0.04 1.90 1.92 1pg1A13 ARG 1 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 1pg1A13 ARG 1 HG2 0.01 0.01 -0.10 -0.04 1.67 1.54 1pg1A13 ARG 1 HG3 0.00 -0.01 0.01 -0.04 1.67 1.64 1pg1A13 ARG 1 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 1pg1A13 ARG 1 HD3 0.01 -0.01 0.10 -0.04 3.22 3.27 1pg1A13 GLY 2 H 0.01 0.14 0.12 -0.55 8.43 8.16 1pg1A13 GLY 2 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 1pg1A13 GLY 2 HA3 0.01 0.12 0.81 -0.51 4.01 4.44 1pg1A13 GLY 3 H 0.01 0.14 0.07 -0.55 8.43 8.11 1pg1A13 GLY 3 HA2 0.01 -0.00 0.36 -0.51 4.01 3.86 1pg1A13 GLY 3 HA3 0.01 0.13 0.49 -0.51 4.01 4.12 1pg1A13 ARG 4 H 0.01 0.66 -0.09 -0.55 8.46 8.49 1pg1A13 ARG 4 HA 0.00 -0.08 0.74 -0.75 4.34 4.25 1pg1A13 ARG 4 HB2 -0.01 0.06 0.05 -0.04 1.90 1.96 1pg1A13 ARG 4 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.73 1pg1A13 ARG 4 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.52 1pg1A13 ARG 4 HG3 0.00 -0.04 -0.06 -0.04 1.67 1.54 1pg1A13 ARG 4 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1pg1A13 ARG 4 HD3 0.00 0.03 -0.08 -0.04 3.22 3.13 1pg1A13 LEU 5 H -0.02 1.04 0.47 -0.55 8.37 9.32 1pg1A13 LEU 5 HA 0.02 0.19 0.87 -0.75 4.35 4.68 1pg1A13 LEU 5 HB2 0.13 -0.01 -0.01 -0.04 1.64 1.71 1pg1A13 LEU 5 HB3 0.08 0.05 -0.13 -0.04 1.64 1.60 1pg1A13 LEU 5 HG -0.07 -0.15 0.19 -0.04 1.64 1.57 1pg1A13 CYS 6 H 0.00 0.25 0.14 -0.55 8.50 8.34 1pg1A13 CYS 6 HA -0.27 0.23 0.85 -0.75 4.58 4.63 1pg1A13 CYS 6 HB2 -0.05 -0.05 -0.19 -0.04 2.97 2.64 1pg1A13 CYS 6 HB3 -0.04 -0.03 0.10 -0.04 2.97 2.96 1pg1A13 TYR 7 H -0.50 0.39 0.32 -0.55 8.29 7.95 1pg1A13 TYR 7 HA -0.05 0.13 0.61 -0.75 4.56 4.49 1pg1A13 TYR 7 HB2 -0.08 0.00 0.06 -0.04 3.06 3.00 1pg1A13 TYR 7 HB3 -0.04 0.14 -0.06 -0.04 2.98 2.97 1pg1A13 TYR 7 HD2 -0.12 0.01 -0.45 -0.04 7.15 6.55 1pg1A13 TYR 7 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1pg1A13 CYS 8 H 0.07 0.21 0.15 -0.55 8.50 8.38 1pg1A13 CYS 8 HA -0.16 0.36 0.96 -0.75 4.58 4.98 1pg1A13 CYS 8 HB2 -0.04 0.01 0.04 -0.04 2.97 2.94 1pg1A13 CYS 8 HB3 -0.07 -0.00 -0.29 -0.04 2.97 2.56 1pg1A13 ARG 9 H -0.81 0.98 0.31 -0.55 8.46 8.40 1pg1A13 ARG 9 HA -0.22 0.14 0.85 -0.75 4.34 4.36 1pg1A13 ARG 9 HB2 -1.02 0.07 0.15 -0.04 1.90 1.07 1pg1A13 ARG 9 HB3 -0.21 -0.02 0.12 -0.04 1.80 1.65 1pg1A13 ARG 9 HG2 -0.18 0.02 0.02 -0.04 1.67 1.49 1pg1A13 ARG 9 HG3 -0.22 -0.01 -0.09 -0.04 1.67 1.31 1pg1A13 ARG 9 HD2 0.24 0.00 -0.01 -0.04 3.22 3.41 1pg1A13 ARG 9 HD3 0.05 -0.00 -0.03 -0.04 3.22 3.20 1pg1A13 ARG 10 H -0.09 0.27 0.07 -0.55 8.46 8.16 1pg1A13 ARG 10 HA -0.01 0.05 0.38 -0.75 4.34 4.00 1pg1A13 ARG 10 HB2 0.04 -0.05 -0.27 -0.04 1.90 1.58 1pg1A13 ARG 10 HB3 0.09 0.06 0.06 -0.04 1.80 1.96 1pg1A13 ARG 10 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1pg1A13 ARG 10 HG3 0.03 0.01 -0.01 -0.04 1.67 1.65 1pg1A13 ARG 10 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1pg1A13 ARG 10 HD3 0.04 0.02 -0.14 -0.04 3.22 3.10 1pg1A13 ARG 11 H 0.13 0.98 0.59 -0.55 8.46 9.61 1pg1A13 ARG 11 HA 0.07 0.17 0.74 -0.75 4.34 4.55 1pg1A13 ARG 11 HB2 0.09 -0.01 0.15 -0.04 1.90 2.09 1pg1A13 ARG 11 HB3 0.10 -0.02 -0.14 -0.04 1.80 1.70 1pg1A13 ARG 11 HG2 0.18 -0.02 -0.01 -0.04 1.67 1.79 1pg1A13 ARG 11 HG3 0.39 0.07 -0.29 -0.04 1.67 1.80 1pg1A13 ARG 11 HD2 0.07 -0.01 0.02 -0.04 3.22 3.26 1pg1A13 ARG 11 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1pg1A13 PHE 12 H -0.13 0.19 -0.11 -0.55 8.34 7.73 1pg1A13 PHE 12 HA 0.02 0.12 0.68 -0.75 4.62 4.69 1pg1A13 PHE 12 HB2 0.01 0.06 0.02 -0.04 3.15 3.21 1pg1A13 PHE 12 HB3 0.02 0.09 -0.24 -0.04 3.06 2.89 1pg1A13 PHE 12 HD2 0.02 0.03 -0.18 -0.04 7.28 7.12 1pg1A13 PHE 12 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.38 1pg1A13 PHE 12 HZ 0.10 0.00 -0.00 -0.04 7.32 7.38 1pg1A13 CYS 13 H 0.09 0.19 0.14 -0.55 8.50 8.37 1pg1A13 CYS 13 HA -0.09 0.19 0.78 -0.75 4.58 4.71 1pg1A13 CYS 13 HB2 0.01 0.00 0.09 -0.04 2.97 3.04 1pg1A13 CYS 13 HB3 -0.02 0.05 -0.08 -0.04 2.97 2.88 1pg1A13 VAL 14 H -0.17 1.06 0.53 -0.55 8.24 9.11 1pg1A13 VAL 14 HA 0.02 0.21 0.94 -0.75 4.13 4.54 1pg1A13 VAL 14 HB 0.13 0.04 -0.08 -0.04 2.12 2.17 1pg1A13 VAL 14 HG13 -0.81 -0.01 -0.12 -0.04 0.97 -0.02 1pg1A13 VAL 14 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1pg1A13 CYS 15 H -0.07 0.20 0.07 -0.55 8.50 8.15 1pg1A13 CYS 15 HA -0.15 0.25 1.04 -0.75 4.58 4.97 1pg1A13 CYS 15 HB2 -0.05 -0.05 -0.10 -0.04 2.97 2.73 1pg1A13 CYS 15 HB3 -0.04 -0.01 0.12 -0.04 2.97 3.00 1pg1A13 VAL 16 H -0.13 0.67 0.29 -0.55 8.24 8.52 1pg1A13 VAL 16 HA -0.03 0.18 0.98 -0.75 4.13 4.50 1pg1A13 VAL 16 HB -0.01 -0.06 -0.00 -0.04 2.12 2.01 1pg1A13 VAL 16 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 1pg1A13 VAL 16 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.67 1pg1A13 GLY 17 H -0.01 0.21 0.10 -0.55 8.43 8.18 1pg1A13 GLY 17 HA2 -0.01 0.10 0.75 -0.51 4.01 4.34 1pg1A13 GLY 17 HA3 -0.01 0.05 0.42 -0.51 4.01 3.97 1pg1A13 ARG 18 H 0.00 0.23 -0.28 -0.55 8.46 7.85 1pg1A13 ARG 18 HA 0.02 -0.01 0.05 -0.75 4.34 3.64 1pg1A13 ARG 18 HB2 0.01 0.32 -0.36 -0.04 1.90 1.82 1pg1A13 ARG 18 HB3 0.01 -0.02 0.19 -0.04 1.80 1.94 1pg1A13 ARG 18 HG2 0.02 -0.09 -0.13 -0.04 1.67 1.42 1pg1A13 ARG 18 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1pg1A13 ARG 18 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1pg1A13 ARG 18 HD3 0.01 0.02 0.03 -0.04 3.22 3.24