============================================================================= 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 1.051 -3.146 -0.980 -99.200 -91.000 PHE 12 1.000 -4.705 -6.407 2.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A19 ARG 1 HA 0.12 -0.14 0.15 -0.75 4.34 3.71 1pg1A19 ARG 1 HB2 0.08 -0.04 -0.03 -0.04 1.90 1.87 1pg1A19 ARG 1 HB3 0.12 -0.01 0.02 -0.04 1.80 1.90 1pg1A19 ARG 1 HG2 0.14 -0.00 -0.00 -0.04 1.67 1.77 1pg1A19 ARG 1 HG3 0.12 0.02 0.10 -0.04 1.67 1.87 1pg1A19 ARG 1 HD2 0.06 -0.02 -0.11 -0.04 3.22 3.11 1pg1A19 ARG 1 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.19 1pg1A19 GLY 2 H 0.08 0.00 -0.01 -0.55 8.43 7.96 1pg1A19 GLY 2 HA2 0.04 -0.10 0.39 -0.51 4.01 3.83 1pg1A19 GLY 2 HA3 0.02 0.18 0.65 -0.51 4.01 4.36 1pg1A19 GLY 3 H 0.04 0.04 0.10 -0.55 8.43 8.06 1pg1A19 GLY 3 HA2 0.03 0.01 0.27 -0.51 4.01 3.82 1pg1A19 GLY 3 HA3 0.06 0.15 0.45 -0.51 4.01 4.16 1pg1A19 ARG 4 H 0.07 0.19 0.01 -0.55 8.46 8.19 1pg1A19 ARG 4 HA 0.04 0.05 0.23 -0.75 4.34 3.91 1pg1A19 ARG 4 HB2 0.01 0.09 -0.04 -0.04 1.90 1.92 1pg1A19 ARG 4 HB3 0.02 0.00 -0.60 -0.04 1.80 1.19 1pg1A19 ARG 4 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 1pg1A19 ARG 4 HG3 0.03 -0.06 0.17 -0.04 1.67 1.77 1pg1A19 ARG 4 HD2 0.01 0.07 -0.01 -0.04 3.22 3.25 1pg1A19 ARG 4 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1pg1A19 LEU 5 H -0.04 0.49 0.34 -0.55 8.37 8.62 1pg1A19 LEU 5 HA -0.04 0.01 0.34 -0.75 4.35 3.91 1pg1A19 LEU 5 HB2 0.00 -0.12 0.20 -0.04 1.64 1.69 1pg1A19 LEU 5 HB3 0.03 0.37 0.58 -0.04 1.64 2.59 1pg1A19 LEU 5 HG 0.15 -0.06 -0.49 -0.04 1.64 1.20 1pg1A19 CYS 6 H -0.09 0.16 0.13 -0.55 8.50 8.15 1pg1A19 CYS 6 HA -0.43 0.53 1.03 -0.75 4.58 4.96 1pg1A19 CYS 6 HB2 -0.10 -0.05 0.07 -0.04 2.97 2.84 1pg1A19 CYS 6 HB3 -0.11 -0.02 0.01 -0.04 2.97 2.80 1pg1A19 TYR 7 H -1.02 0.77 0.31 -0.55 8.29 7.80 1pg1A19 TYR 7 HA -0.07 0.15 0.97 -0.75 4.56 4.86 1pg1A19 TYR 7 HB2 -0.10 -0.02 -0.13 -0.04 3.06 2.77 1pg1A19 TYR 7 HB3 -0.06 0.02 -0.07 -0.04 2.98 2.82 1pg1A19 TYR 7 HD2 -0.15 -0.09 -0.07 -0.04 7.15 6.80 1pg1A19 TYR 7 HE2 -0.10 0.00 -0.11 -0.04 6.85 6.60 1pg1A19 CYS 8 H 0.03 0.18 0.07 -0.55 8.50 8.23 1pg1A19 CYS 8 HA -0.08 0.25 0.33 -0.75 4.58 4.32 1pg1A19 CYS 8 HB2 0.00 0.00 0.17 -0.04 2.97 3.10 1pg1A19 CYS 8 HB3 0.00 -0.00 -0.06 -0.04 2.97 2.87 1pg1A19 ARG 9 H -0.12 0.79 0.26 -0.55 8.46 8.83 1pg1A19 ARG 9 HA 0.01 0.11 0.79 -0.75 4.34 4.50 1pg1A19 ARG 9 HB2 -0.08 0.10 -0.05 -0.04 1.90 1.83 1pg1A19 ARG 9 HB3 -0.04 -0.05 0.09 -0.04 1.80 1.76 1pg1A19 ARG 9 HG2 -0.01 0.14 -0.38 -0.04 1.67 1.38 1pg1A19 ARG 9 HG3 0.04 -0.11 -0.57 -0.04 1.67 0.99 1pg1A19 ARG 9 HD2 -0.11 -0.01 -0.05 -0.04 3.22 3.02 1pg1A19 ARG 9 HD3 -0.08 -0.01 -0.09 -0.04 3.22 3.00 1pg1A19 ARG 10 H 0.05 0.17 0.15 -0.55 8.46 8.28 1pg1A19 ARG 10 HA 0.11 0.02 0.34 -0.75 4.34 4.06 1pg1A19 ARG 10 HB2 0.23 -0.01 -0.41 -0.04 1.90 1.67 1pg1A19 ARG 10 HB3 0.59 0.08 0.18 -0.04 1.80 2.60 1pg1A19 ARG 10 HG2 0.09 -0.04 0.08 -0.04 1.67 1.76 1pg1A19 ARG 10 HG3 0.15 0.03 0.02 -0.04 1.67 1.83 1pg1A19 ARG 10 HD2 0.10 0.02 0.08 -0.04 3.22 3.38 1pg1A19 ARG 10 HD3 0.09 -0.01 0.14 -0.04 3.22 3.41 1pg1A19 ARG 11 H 0.13 -0.04 -0.60 -0.55 8.46 7.39 1pg1A19 ARG 11 HA 0.11 -0.03 0.17 -0.75 4.34 3.83 1pg1A19 ARG 11 HB2 0.07 -0.07 0.11 -0.04 1.90 1.97 1pg1A19 ARG 11 HB3 0.09 0.01 -0.32 -0.04 1.80 1.54 1pg1A19 ARG 11 HG2 0.13 0.10 -0.13 -0.04 1.67 1.73 1pg1A19 ARG 11 HG3 0.06 -0.10 0.07 -0.04 1.67 1.66 1pg1A19 ARG 11 HD2 -0.00 -0.10 0.04 -0.04 3.22 3.12 1pg1A19 ARG 11 HD3 0.00 0.10 0.09 -0.04 3.22 3.38 1pg1A19 PHE 12 H 0.26 0.43 -0.24 -0.55 8.34 8.25 1pg1A19 PHE 12 HA 0.02 0.04 0.51 -0.75 4.62 4.43 1pg1A19 PHE 12 HB2 0.01 -0.04 0.03 -0.04 3.15 3.12 1pg1A19 PHE 12 HB3 0.02 0.12 -0.35 -0.04 3.06 2.81 1pg1A19 PHE 12 HD2 0.03 -0.03 -0.29 -0.04 7.28 6.94 1pg1A19 PHE 12 HE2 0.04 -0.04 -0.05 -0.04 7.38 7.29 1pg1A19 PHE 12 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 1pg1A19 CYS 13 H 0.06 0.14 0.10 -0.55 8.50 8.26 1pg1A19 CYS 13 HA -0.19 0.27 0.45 -0.75 4.58 4.36 1pg1A19 CYS 13 HB2 -0.04 -0.00 0.09 -0.04 2.97 2.98 1pg1A19 CYS 13 HB3 -0.09 0.01 -0.19 -0.04 2.97 2.66 1pg1A19 VAL 14 H -0.43 0.84 0.39 -0.55 8.24 8.49 1pg1A19 VAL 14 HA -0.19 0.12 0.91 -0.75 4.13 4.22 1pg1A19 VAL 14 HB -0.40 0.04 0.01 -0.04 2.12 1.72 1pg1A19 VAL 14 HG13 0.17 0.00 -0.02 -0.04 0.97 1.08 1pg1A19 VAL 14 HG23 -1.06 0.02 -0.05 -0.04 0.95 -0.18 1pg1A19 CYS 15 H -0.15 0.17 0.13 -0.55 8.50 8.11 1pg1A19 CYS 15 HA -0.31 0.32 0.93 -0.75 4.58 4.77 1pg1A19 CYS 15 HB2 -0.10 -0.02 0.09 -0.04 2.97 2.90 1pg1A19 CYS 15 HB3 -0.08 -0.01 -0.01 -0.04 2.97 2.82 1pg1A19 VAL 16 H -0.23 0.86 0.33 -0.55 8.24 8.66 1pg1A19 VAL 16 HA -0.02 0.14 0.92 -0.75 4.13 4.42 1pg1A19 VAL 16 HB 0.05 0.07 -0.17 -0.04 2.12 2.03 1pg1A19 VAL 16 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 1pg1A19 VAL 16 HG23 0.07 0.03 -0.25 -0.04 0.95 0.75 1pg1A19 GLY 17 H 0.00 0.10 0.18 -0.55 8.43 8.17 1pg1A19 GLY 17 HA2 -0.01 0.17 0.82 -0.51 4.01 4.48 1pg1A19 GLY 17 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 1pg1A19 ARG 18 H 0.02 -0.03 0.07 -0.55 8.46 7.96 1pg1A19 ARG 18 HA 0.02 0.15 0.20 -0.75 4.34 3.95 1pg1A19 ARG 18 HB2 0.01 -0.01 0.04 -0.04 1.90 1.91 1pg1A19 ARG 18 HB3 0.01 0.17 -0.06 -0.04 1.80 1.88 1pg1A19 ARG 18 HG2 0.01 0.03 -0.23 -0.04 1.67 1.43 1pg1A19 ARG 18 HG3 0.01 -0.07 -0.01 -0.04 1.67 1.56 1pg1A19 ARG 18 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1pg1A19 ARG 18 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17