============================================================================= 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 0.391 -4.048 -1.859 -99.200 -91.000 PHE 12 1.000 -5.080 -7.108 2.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A15 ARG 1 HA 0.00 -0.04 0.16 -0.75 4.34 3.71 1pg1A15 ARG 1 HB2 0.00 -0.00 0.01 -0.04 1.90 1.87 1pg1A15 ARG 1 HB3 0.00 -0.01 -0.16 -0.04 1.80 1.60 1pg1A15 ARG 1 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1pg1A15 ARG 1 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1pg1A15 ARG 1 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1pg1A15 ARG 1 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1pg1A15 GLY 2 H 0.01 0.13 0.07 -0.55 8.43 8.08 1pg1A15 GLY 2 HA2 0.01 0.19 0.88 -0.51 4.01 4.58 1pg1A15 GLY 2 HA3 0.01 -0.00 0.29 -0.51 4.01 3.80 1pg1A15 GLY 3 H 0.01 0.23 0.04 -0.55 8.43 8.16 1pg1A15 GLY 3 HA2 0.01 0.16 0.59 -0.51 4.01 4.26 1pg1A15 GLY 3 HA3 0.01 0.00 0.38 -0.51 4.01 3.89 1pg1A15 ARG 4 H 0.02 0.44 0.12 -0.55 8.46 8.48 1pg1A15 ARG 4 HA 0.03 0.15 1.19 -0.75 4.34 4.96 1pg1A15 ARG 4 HB2 0.02 -0.07 -0.12 -0.04 1.90 1.69 1pg1A15 ARG 4 HB3 0.02 0.01 0.03 -0.04 1.80 1.83 1pg1A15 ARG 4 HG2 0.04 0.25 -0.21 -0.04 1.67 1.70 1pg1A15 ARG 4 HG3 0.02 -0.06 -0.29 -0.04 1.67 1.30 1pg1A15 ARG 4 HD2 0.02 -0.02 -0.22 -0.04 3.22 2.96 1pg1A15 ARG 4 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.05 1pg1A15 LEU 5 H 0.07 1.00 0.46 -0.55 8.37 9.35 1pg1A15 LEU 5 HA 0.07 0.17 0.96 -0.75 4.35 4.81 1pg1A15 LEU 5 HB2 0.13 -0.01 -0.04 -0.04 1.64 1.69 1pg1A15 LEU 5 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 1pg1A15 LEU 5 HG 0.21 -0.08 0.14 -0.04 1.64 1.86 1pg1A15 CYS 6 H 0.15 0.25 0.17 -0.55 8.50 8.52 1pg1A15 CYS 6 HA 0.01 0.24 0.93 -0.75 4.58 5.01 1pg1A15 CYS 6 HB2 0.04 -0.05 0.12 -0.04 2.97 3.04 1pg1A15 CYS 6 HB3 0.00 0.06 0.10 -0.04 2.97 3.09 1pg1A15 TYR 7 H -0.40 0.34 0.29 -0.55 8.29 7.98 1pg1A15 TYR 7 HA -0.05 0.12 0.61 -0.75 4.56 4.49 1pg1A15 TYR 7 HB2 -0.07 0.01 0.01 -0.04 3.06 2.97 1pg1A15 TYR 7 HB3 -0.04 0.13 -0.12 -0.04 2.98 2.91 1pg1A15 TYR 7 HD2 -0.08 -0.02 -0.51 -0.04 7.15 6.50 1pg1A15 TYR 7 HE2 -0.04 0.02 -0.16 -0.04 6.85 6.62 1pg1A15 CYS 8 H 0.04 0.19 0.12 -0.55 8.50 8.29 1pg1A15 CYS 8 HA -0.28 0.31 0.65 -0.75 4.58 4.50 1pg1A15 CYS 8 HB2 -0.04 -0.00 0.07 -0.04 2.97 2.95 1pg1A15 CYS 8 HB3 -0.08 0.01 -0.18 -0.04 2.97 2.69 1pg1A15 ARG 9 H -0.88 1.04 0.36 -0.55 8.46 8.43 1pg1A15 ARG 9 HA -0.13 0.11 0.75 -0.75 4.34 4.33 1pg1A15 ARG 9 HB2 -0.77 0.06 0.11 -0.04 1.90 1.26 1pg1A15 ARG 9 HB3 -0.96 -0.03 0.18 -0.04 1.80 0.95 1pg1A15 ARG 9 HG2 -0.00 -0.00 -0.02 -0.04 1.67 1.61 1pg1A15 ARG 9 HG3 0.15 0.01 -0.03 -0.04 1.67 1.76 1pg1A15 ARG 9 HD2 0.28 -0.00 -0.00 -0.04 3.22 3.45 1pg1A15 ARG 9 HD3 0.15 0.00 -0.03 -0.04 3.22 3.31 1pg1A15 ARG 10 H -0.07 0.26 0.10 -0.55 8.46 8.20 1pg1A15 ARG 10 HA -0.01 0.04 0.39 -0.75 4.34 4.01 1pg1A15 ARG 10 HB2 0.04 -0.04 -0.21 -0.04 1.90 1.65 1pg1A15 ARG 10 HB3 0.10 0.06 0.11 -0.04 1.80 2.03 1pg1A15 ARG 10 HG2 0.02 -0.01 0.06 -0.04 1.67 1.71 1pg1A15 ARG 10 HG3 0.05 -0.00 -0.01 -0.04 1.67 1.66 1pg1A15 ARG 10 HD2 0.06 -0.00 -0.08 -0.04 3.22 3.15 1pg1A15 ARG 10 HD3 0.05 0.05 -0.41 -0.04 3.22 2.87 1pg1A15 ARG 11 H 0.05 0.94 0.47 -0.55 8.46 9.36 1pg1A15 ARG 11 HA 0.04 0.13 0.58 -0.75 4.34 4.33 1pg1A15 ARG 11 HB2 0.10 -0.05 -0.16 -0.04 1.90 1.76 1pg1A15 ARG 11 HB3 0.14 -0.00 0.07 -0.04 1.80 1.96 1pg1A15 ARG 11 HG2 0.04 0.11 0.10 -0.04 1.67 1.88 1pg1A15 ARG 11 HG3 0.05 -0.03 0.02 -0.04 1.67 1.67 1pg1A15 ARG 11 HD2 0.04 -0.00 0.11 -0.04 3.22 3.32 1pg1A15 ARG 11 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 1pg1A15 PHE 12 H -0.24 0.21 -0.08 -0.55 8.34 7.68 1pg1A15 PHE 12 HA -0.03 0.13 0.72 -0.75 4.62 4.69 1pg1A15 PHE 12 HB2 -0.04 0.06 0.04 -0.04 3.15 3.16 1pg1A15 PHE 12 HB3 -0.02 0.08 -0.21 -0.04 3.06 2.87 1pg1A15 PHE 12 HD2 -0.05 0.03 -0.20 -0.04 7.28 7.02 1pg1A15 PHE 12 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.26 1pg1A15 PHE 12 HZ -0.00 -0.00 0.00 -0.04 7.32 7.27 1pg1A15 CYS 13 H 0.05 0.18 0.13 -0.55 8.50 8.32 1pg1A15 CYS 13 HA -0.21 0.19 0.60 -0.75 4.58 4.40 1pg1A15 CYS 13 HB2 -0.01 -0.01 0.11 -0.04 2.97 3.02 1pg1A15 CYS 13 HB3 -0.05 0.07 -0.10 -0.04 2.97 2.85 1pg1A15 VAL 14 H -0.38 0.90 0.48 -0.55 8.24 8.68 1pg1A15 VAL 14 HA -0.02 0.21 0.95 -0.75 4.13 4.52 1pg1A15 VAL 14 HB -0.13 0.04 -0.05 -0.04 2.12 1.94 1pg1A15 VAL 14 HG13 -0.99 -0.05 -0.05 -0.04 0.97 -0.17 1pg1A15 VAL 14 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 1pg1A15 CYS 15 H -0.04 0.22 0.13 -0.55 8.50 8.26 1pg1A15 CYS 15 HA -0.01 0.23 0.94 -0.75 4.58 4.99 1pg1A15 CYS 15 HB2 -0.01 -0.04 0.02 -0.04 2.97 2.90 1pg1A15 CYS 15 HB3 0.00 0.01 -0.01 -0.04 2.97 2.93 1pg1A15 VAL 16 H 0.06 1.00 0.39 -0.55 8.24 9.14 1pg1A15 VAL 16 HA 0.03 0.15 0.89 -0.75 4.13 4.45 1pg1A15 VAL 16 HB 0.05 0.04 -0.04 -0.04 2.12 2.13 1pg1A15 VAL 16 HG13 0.14 -0.03 -0.03 -0.04 0.97 1.01 1pg1A15 VAL 16 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.77 1pg1A15 GLY 17 H 0.03 0.23 0.15 -0.55 8.43 8.29 1pg1A15 GLY 17 HA2 0.03 0.11 1.04 -0.51 4.01 4.67 1pg1A15 GLY 17 HA3 0.02 0.00 0.27 -0.51 4.01 3.79 1pg1A15 ARG 18 H 0.02 0.94 0.31 -0.55 8.46 9.19 1pg1A15 ARG 18 HA 0.02 0.04 0.26 -0.75 4.34 3.90 1pg1A15 ARG 18 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.79 1pg1A15 ARG 18 HB3 0.02 0.23 -0.11 -0.04 1.80 1.90 1pg1A15 ARG 18 HG2 0.01 -0.02 0.10 -0.04 1.67 1.72 1pg1A15 ARG 18 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1pg1A15 ARG 18 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 1pg1A15 ARG 18 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21