============================================================================= 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 0.394 -4.156 -1.934 -99.200 -91.000 PHE 12 1.000 -5.213 -6.992 2.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A6 ARG 1 HA 0.01 -0.10 0.21 -0.75 4.34 3.71 1pg1A6 ARG 1 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1pg1A6 ARG 1 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 1pg1A6 ARG 1 HG2 0.01 -0.05 0.07 -0.04 1.67 1.65 1pg1A6 ARG 1 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1pg1A6 ARG 1 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 1pg1A6 ARG 1 HD3 0.01 -0.02 -0.17 -0.04 3.22 3.00 1pg1A6 GLY 2 H 0.01 0.09 0.05 -0.55 8.43 8.04 1pg1A6 GLY 2 HA2 0.01 0.19 0.61 -0.51 4.01 4.32 1pg1A6 GLY 2 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 1pg1A6 GLY 3 H 0.02 0.14 -0.03 -0.55 8.43 8.01 1pg1A6 GLY 3 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1pg1A6 GLY 3 HA3 0.01 0.19 0.82 -0.51 4.01 4.53 1pg1A6 ARG 4 H 0.01 0.26 0.03 -0.55 8.46 8.21 1pg1A6 ARG 4 HA 0.01 0.13 1.18 -0.75 4.34 4.91 1pg1A6 ARG 4 HB2 0.00 -0.02 -0.06 -0.04 1.90 1.77 1pg1A6 ARG 4 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1pg1A6 ARG 4 HG2 -0.01 0.21 -0.08 -0.04 1.67 1.75 1pg1A6 ARG 4 HG3 -0.01 -0.07 -0.20 -0.04 1.67 1.35 1pg1A6 ARG 4 HD2 -0.02 -0.02 -0.17 -0.04 3.22 2.98 1pg1A6 ARG 4 HD3 -0.01 -0.02 -0.11 -0.04 3.22 3.04 1pg1A6 LEU 5 H 0.00 0.99 0.49 -0.55 8.37 9.31 1pg1A6 LEU 5 HA 0.04 0.20 0.96 -0.75 4.35 4.80 1pg1A6 LEU 5 HB2 0.19 -0.01 -0.01 -0.04 1.64 1.78 1pg1A6 LEU 5 HB3 0.09 0.03 -0.05 -0.04 1.64 1.68 1pg1A6 LEU 5 HG -0.02 -0.18 0.20 -0.04 1.64 1.59 1pg1A6 CYS 6 H 0.04 0.25 0.15 -0.55 8.50 8.39 1pg1A6 CYS 6 HA -0.26 0.30 0.91 -0.75 4.58 4.77 1pg1A6 CYS 6 HB2 -0.04 -0.07 -0.20 -0.04 2.97 2.62 1pg1A6 CYS 6 HB3 -0.03 -0.03 0.08 -0.04 2.97 2.94 1pg1A6 TYR 7 H -0.53 0.41 0.32 -0.55 8.29 7.94 1pg1A6 TYR 7 HA -0.03 0.13 0.64 -0.75 4.56 4.54 1pg1A6 TYR 7 HB2 -0.06 0.01 0.04 -0.04 3.06 3.00 1pg1A6 TYR 7 HB3 -0.03 0.12 -0.05 -0.04 2.98 2.98 1pg1A6 TYR 7 HD2 -0.09 0.01 -0.40 -0.04 7.15 6.63 1pg1A6 TYR 7 HE2 -0.04 0.02 -0.13 -0.04 6.85 6.66 1pg1A6 CYS 8 H 0.09 0.20 0.16 -0.55 8.50 8.40 1pg1A6 CYS 8 HA -0.10 0.41 1.01 -0.75 4.58 5.14 1pg1A6 CYS 8 HB2 -0.02 0.00 0.09 -0.04 2.97 3.01 1pg1A6 CYS 8 HB3 -0.04 -0.02 -0.20 -0.04 2.97 2.68 1pg1A6 ARG 9 H -0.50 0.94 0.34 -0.55 8.46 8.68 1pg1A6 ARG 9 HA -0.15 0.09 0.70 -0.75 4.34 4.23 1pg1A6 ARG 9 HB2 -0.13 -0.01 -0.25 -0.04 1.90 1.47 1pg1A6 ARG 9 HB3 -0.21 0.04 -0.09 -0.04 1.80 1.50 1pg1A6 ARG 9 HG2 -0.13 0.00 0.02 -0.04 1.67 1.52 1pg1A6 ARG 9 HG3 -0.12 -0.03 0.19 -0.04 1.67 1.67 1pg1A6 ARG 9 HD2 -0.40 -0.03 -0.13 -0.04 3.22 2.63 1pg1A6 ARG 9 HD3 -0.20 -0.00 -0.01 -0.04 3.22 2.97 1pg1A6 ARG 10 H -0.09 0.18 0.15 -0.55 8.46 8.15 1pg1A6 ARG 10 HA 0.04 0.04 0.33 -0.75 4.34 3.99 1pg1A6 ARG 10 HB2 0.10 -0.05 -0.33 -0.04 1.90 1.57 1pg1A6 ARG 10 HB3 0.53 0.09 0.17 -0.04 1.80 2.55 1pg1A6 ARG 10 HG2 0.08 -0.03 0.08 -0.04 1.67 1.76 1pg1A6 ARG 10 HG3 0.17 0.01 0.01 -0.04 1.67 1.82 1pg1A6 ARG 10 HD2 0.16 0.03 0.14 -0.04 3.22 3.50 1pg1A6 ARG 10 HD3 0.09 -0.01 0.04 -0.04 3.22 3.30 1pg1A6 ARG 11 H -0.04 -0.03 -0.43 -0.55 8.46 7.41 1pg1A6 ARG 11 HA 0.03 -0.03 0.19 -0.75 4.34 3.78 1pg1A6 ARG 11 HB2 0.09 -0.03 -0.49 -0.04 1.90 1.43 1pg1A6 ARG 11 HB3 0.13 0.06 0.28 -0.04 1.80 2.23 1pg1A6 ARG 11 HG2 0.04 -0.05 0.01 -0.04 1.67 1.63 1pg1A6 ARG 11 HG3 0.05 0.00 0.01 -0.04 1.67 1.68 1pg1A6 ARG 11 HD2 0.05 -0.03 0.04 -0.04 3.22 3.24 1pg1A6 ARG 11 HD3 0.04 -0.01 0.04 -0.04 3.22 3.24 1pg1A6 PHE 12 H -0.22 0.24 -0.26 -0.55 8.34 7.55 1pg1A6 PHE 12 HA 0.01 0.06 0.63 -0.75 4.62 4.58 1pg1A6 PHE 12 HB2 0.01 0.01 0.04 -0.04 3.15 3.16 1pg1A6 PHE 12 HB3 0.01 0.11 -0.27 -0.04 3.06 2.87 1pg1A6 PHE 12 HD2 0.01 0.16 -0.38 -0.04 7.28 7.03 1pg1A6 PHE 12 HE2 0.03 -0.07 -0.09 -0.04 7.38 7.21 1pg1A6 PHE 12 HZ 0.07 -0.05 -0.08 -0.04 7.32 7.22 1pg1A6 CYS 13 H 0.14 0.16 0.15 -0.55 8.50 8.40 1pg1A6 CYS 13 HA -0.05 0.20 0.80 -0.75 4.58 4.78 1pg1A6 CYS 13 HB2 0.04 -0.00 0.10 -0.04 2.97 3.07 1pg1A6 CYS 13 HB3 -0.00 0.04 -0.06 -0.04 2.97 2.91 1pg1A6 VAL 14 H -0.16 0.94 0.50 -0.55 8.24 8.98 1pg1A6 VAL 14 HA 0.04 0.20 0.95 -0.75 4.13 4.56 1pg1A6 VAL 14 HB 0.20 0.06 -0.12 -0.04 2.12 2.22 1pg1A6 VAL 14 HG13 -0.82 -0.00 -0.16 -0.04 0.97 -0.05 1pg1A6 VAL 14 HG23 0.09 0.02 0.01 -0.04 0.95 1.02 1pg1A6 CYS 15 H -0.07 0.23 0.16 -0.55 8.50 8.27 1pg1A6 CYS 15 HA -0.14 0.30 1.06 -0.75 4.58 5.04 1pg1A6 CYS 15 HB2 -0.04 -0.05 -0.10 -0.04 2.97 2.73 1pg1A6 CYS 15 HB3 -0.04 -0.02 0.01 -0.04 2.97 2.88 1pg1A6 VAL 16 H -0.08 1.06 0.42 -0.55 8.24 9.08 1pg1A6 VAL 16 HA -0.02 0.16 0.91 -0.75 4.13 4.42 1pg1A6 VAL 16 HB 0.01 -0.03 0.01 -0.04 2.12 2.06 1pg1A6 VAL 16 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 1pg1A6 VAL 16 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.63 1pg1A6 GLY 17 H -0.00 0.20 0.09 -0.55 8.43 8.17 1pg1A6 GLY 17 HA2 0.00 0.09 0.89 -0.51 4.01 4.48 1pg1A6 GLY 17 HA3 -0.00 0.02 0.42 -0.51 4.01 3.93 1pg1A6 ARG 18 H 0.01 0.21 -0.22 -0.55 8.46 7.91 1pg1A6 ARG 18 HA 0.01 0.17 0.46 -0.75 4.34 4.23 1pg1A6 ARG 18 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1pg1A6 ARG 18 HB3 0.01 0.12 -0.11 -0.04 1.80 1.78 1pg1A6 ARG 18 HG2 0.02 -0.03 -0.21 -0.04 1.67 1.41 1pg1A6 ARG 18 HG3 0.02 -0.03 -0.14 -0.04 1.67 1.48 1pg1A6 ARG 18 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1pg1A6 ARG 18 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.16