============================================================================= 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 0.605 -4.188 -0.821 -99.200 -91.000 PHE 12 1.000 -6.224 -6.471 2.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A4 ARG 1 HA 0.01 -0.09 0.14 -0.75 4.34 3.66 1pg1A4 ARG 1 HB2 0.00 0.03 0.00 -0.04 1.90 1.90 1pg1A4 ARG 1 HB3 0.01 -0.05 0.03 -0.04 1.80 1.74 1pg1A4 ARG 1 HG2 0.01 -0.13 -0.02 -0.04 1.67 1.49 1pg1A4 ARG 1 HG3 -0.00 0.12 -0.33 -0.04 1.67 1.41 1pg1A4 ARG 1 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.09 1pg1A4 ARG 1 HD3 -0.01 -0.13 0.01 -0.04 3.22 3.05 1pg1A4 GLY 2 H 0.00 0.08 0.07 -0.55 8.43 8.04 1pg1A4 GLY 2 HA2 0.01 0.03 0.73 -0.51 4.01 4.27 1pg1A4 GLY 2 HA3 0.00 -0.04 0.31 -0.51 4.01 3.78 1pg1A4 GLY 3 H -0.00 0.07 0.20 -0.55 8.43 8.16 1pg1A4 GLY 3 HA2 -0.01 -0.08 0.41 -0.51 4.01 3.82 1pg1A4 GLY 3 HA3 -0.01 0.10 0.75 -0.51 4.01 4.34 1pg1A4 ARG 4 H -0.01 0.62 0.33 -0.55 8.46 8.85 1pg1A4 ARG 4 HA -0.03 0.25 0.65 -0.75 4.34 4.45 1pg1A4 ARG 4 HB2 -0.02 -0.12 -0.06 -0.04 1.90 1.66 1pg1A4 ARG 4 HB3 -0.02 0.26 0.17 -0.04 1.80 2.16 1pg1A4 ARG 4 HG2 -0.04 -0.05 -0.09 -0.04 1.67 1.44 1pg1A4 ARG 4 HG3 -0.06 -0.04 0.03 -0.04 1.67 1.56 1pg1A4 ARG 4 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 1pg1A4 ARG 4 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.03 1pg1A4 LEU 5 H -0.08 0.38 0.16 -0.55 8.37 8.29 1pg1A4 LEU 5 HA -0.08 0.13 0.56 -0.75 4.35 4.21 1pg1A4 LEU 5 HB2 -0.05 -0.01 -0.09 -0.04 1.64 1.46 1pg1A4 LEU 5 HB3 -0.01 0.28 -0.26 -0.04 1.64 1.61 1pg1A4 LEU 5 HG -0.13 -0.25 0.12 -0.04 1.64 1.34 1pg1A4 CYS 6 H -0.16 0.25 0.09 -0.55 8.50 8.13 1pg1A4 CYS 6 HA -0.55 0.51 1.05 -0.75 4.58 4.84 1pg1A4 CYS 6 HB2 -0.13 -0.02 -0.10 -0.04 2.97 2.68 1pg1A4 CYS 6 HB3 -0.17 -0.02 -0.29 -0.04 2.97 2.44 1pg1A4 TYR 7 H -0.99 0.65 0.28 -0.55 8.29 7.68 1pg1A4 TYR 7 HA -0.07 0.18 0.93 -0.75 4.56 4.84 1pg1A4 TYR 7 HB2 -0.12 0.00 -0.16 -0.04 3.06 2.73 1pg1A4 TYR 7 HB3 -0.07 0.06 -0.02 -0.04 2.98 2.91 1pg1A4 TYR 7 HD2 -0.14 -0.04 0.01 -0.04 7.15 6.94 1pg1A4 TYR 7 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 1pg1A4 CYS 8 H 0.02 0.20 0.07 -0.55 8.50 8.24 1pg1A4 CYS 8 HA -0.13 0.16 0.30 -0.75 4.58 4.15 1pg1A4 CYS 8 HB2 -0.02 0.01 0.10 -0.04 2.97 3.02 1pg1A4 CYS 8 HB3 -0.03 0.01 -0.12 -0.04 2.97 2.80 1pg1A4 ARG 9 H -0.55 1.02 0.34 -0.55 8.46 8.71 1pg1A4 ARG 9 HA -0.13 0.11 0.73 -0.75 4.34 4.30 1pg1A4 ARG 9 HB2 -1.21 0.04 0.27 -0.04 1.90 0.97 1pg1A4 ARG 9 HB3 -0.07 -0.00 0.07 -0.04 1.80 1.75 1pg1A4 ARG 9 HG2 -0.24 -0.03 -0.22 -0.04 1.67 1.14 1pg1A4 ARG 9 HG3 -0.34 0.08 0.04 -0.04 1.67 1.41 1pg1A4 ARG 9 HD2 -0.10 -0.00 0.01 -0.04 3.22 3.09 1pg1A4 ARG 9 HD3 -0.17 -0.01 -0.01 -0.04 3.22 3.00 1pg1A4 ARG 10 H -0.02 0.28 0.11 -0.55 8.46 8.28 1pg1A4 ARG 10 HA 0.03 0.04 0.39 -0.75 4.34 4.05 1pg1A4 ARG 10 HB2 0.06 -0.01 -0.05 -0.04 1.90 1.86 1pg1A4 ARG 10 HB3 0.16 0.12 -0.01 -0.04 1.80 2.02 1pg1A4 ARG 10 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.64 1pg1A4 ARG 10 HG3 0.07 0.04 -0.30 -0.04 1.67 1.44 1pg1A4 ARG 10 HD2 0.03 -0.00 0.10 -0.04 3.22 3.31 1pg1A4 ARG 10 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1pg1A4 ARG 11 H 0.25 0.96 0.46 -0.55 8.46 9.58 1pg1A4 ARG 11 HA 0.09 0.14 0.60 -0.75 4.34 4.41 1pg1A4 ARG 11 HB2 0.09 -0.00 -0.21 -0.04 1.90 1.73 1pg1A4 ARG 11 HB3 0.14 0.01 0.02 -0.04 1.80 1.92 1pg1A4 ARG 11 HG2 0.07 -0.01 0.18 -0.04 1.67 1.87 1pg1A4 ARG 11 HG3 0.05 0.00 0.05 -0.04 1.67 1.73 1pg1A4 ARG 11 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1pg1A4 ARG 11 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 1pg1A4 PHE 12 H 0.13 0.23 -0.09 -0.55 8.34 8.06 1pg1A4 PHE 12 HA 0.02 0.12 0.70 -0.75 4.62 4.72 1pg1A4 PHE 12 HB2 0.02 0.04 -0.00 -0.04 3.15 3.17 1pg1A4 PHE 12 HB3 0.02 0.08 -0.24 -0.04 3.06 2.88 1pg1A4 PHE 12 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 1pg1A4 PHE 12 HE2 0.05 0.00 0.03 -0.04 7.38 7.42 1pg1A4 PHE 12 HZ 0.04 0.00 0.03 -0.04 7.32 7.34 1pg1A4 CYS 13 H 0.06 0.19 0.08 -0.55 8.50 8.29 1pg1A4 CYS 13 HA -0.13 0.30 0.49 -0.75 4.58 4.48 1pg1A4 CYS 13 HB2 -0.01 -0.01 0.07 -0.04 2.97 2.99 1pg1A4 CYS 13 HB3 -0.04 0.02 -0.14 -0.04 2.97 2.77 1pg1A4 VAL 14 H -0.16 0.84 0.39 -0.55 8.24 8.76 1pg1A4 VAL 14 HA 0.03 0.14 0.95 -0.75 4.13 4.49 1pg1A4 VAL 14 HB 0.13 0.00 0.02 -0.04 2.12 2.24 1pg1A4 VAL 14 HG13 0.41 0.00 -0.01 -0.04 0.97 1.33 1pg1A4 VAL 14 HG23 -0.27 0.03 0.11 -0.04 0.95 0.78 1pg1A4 CYS 15 H -0.07 0.17 0.19 -0.55 8.50 8.24 1pg1A4 CYS 15 HA -0.31 0.41 1.31 -0.75 4.58 5.24 1pg1A4 CYS 15 HB2 -0.10 -0.06 -0.05 -0.04 2.97 2.71 1pg1A4 CYS 15 HB3 -0.07 -0.02 0.03 -0.04 2.97 2.87 1pg1A4 VAL 16 H -0.16 0.79 0.43 -0.55 8.24 8.75 1pg1A4 VAL 16 HA -0.03 0.16 0.81 -0.75 4.13 4.33 1pg1A4 VAL 16 HB -0.00 0.02 0.01 -0.04 2.12 2.11 1pg1A4 VAL 16 HG13 0.03 -0.02 0.10 -0.04 0.97 1.03 1pg1A4 VAL 16 HG23 -0.04 0.07 -0.21 -0.04 0.95 0.73 1pg1A4 GLY 17 H -0.00 0.12 0.18 -0.55 8.43 8.17 1pg1A4 GLY 17 HA2 -0.02 0.17 0.95 -0.51 4.01 4.60 1pg1A4 GLY 17 HA3 -0.01 0.05 0.36 -0.51 4.01 3.91 1pg1A4 ARG 18 H 0.01 0.08 0.10 -0.55 8.46 8.09 1pg1A4 ARG 18 HA 0.01 0.17 0.72 -0.75 4.34 4.49 1pg1A4 ARG 18 HB2 0.01 0.07 0.08 -0.04 1.90 2.02 1pg1A4 ARG 18 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 1pg1A4 ARG 18 HG2 0.01 0.01 0.06 -0.04 1.67 1.71 1pg1A4 ARG 18 HG3 0.02 -0.08 0.13 -0.04 1.67 1.70 1pg1A4 ARG 18 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 1pg1A4 ARG 18 HD3 0.02 0.01 0.03 -0.04 3.22 3.23