============================================================================= 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 0.697 -3.863 -0.985 -99.200 -91.000 PHE 12 1.000 -5.495 -7.106 1.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A2 ARG 1 HA 0.00 -0.11 0.19 -0.75 4.34 3.67 1pg1A2 ARG 1 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1pg1A2 ARG 1 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 1pg1A2 ARG 1 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 1pg1A2 ARG 1 HG3 0.01 0.01 -0.05 -0.04 1.67 1.60 1pg1A2 ARG 1 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1pg1A2 ARG 1 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 1pg1A2 GLY 2 H 0.01 0.01 0.04 -0.55 8.43 7.94 1pg1A2 GLY 2 HA2 0.01 0.22 0.74 -0.51 4.01 4.47 1pg1A2 GLY 2 HA3 0.01 -0.09 0.34 -0.51 4.01 3.75 1pg1A2 GLY 3 H 0.01 0.05 0.07 -0.55 8.43 8.01 1pg1A2 GLY 3 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1pg1A2 GLY 3 HA3 0.01 0.17 0.64 -0.51 4.01 4.32 1pg1A2 ARG 4 H 0.02 0.14 0.18 -0.55 8.46 8.25 1pg1A2 ARG 4 HA 0.04 0.04 0.94 -0.75 4.34 4.61 1pg1A2 ARG 4 HB2 0.04 0.10 -0.10 -0.04 1.90 1.90 1pg1A2 ARG 4 HB3 0.02 0.01 -0.18 -0.04 1.80 1.62 1pg1A2 ARG 4 HG2 0.02 0.00 -0.08 -0.04 1.67 1.57 1pg1A2 ARG 4 HG3 0.02 -0.07 0.04 -0.04 1.67 1.62 1pg1A2 ARG 4 HD2 0.03 0.06 -0.27 -0.04 3.22 3.00 1pg1A2 ARG 4 HD3 0.02 -0.01 -0.16 -0.04 3.22 3.03 1pg1A2 LEU 5 H 0.08 0.91 0.48 -0.55 8.37 9.29 1pg1A2 LEU 5 HA 0.08 0.15 0.90 -0.75 4.35 4.73 1pg1A2 LEU 5 HB2 0.11 0.01 0.01 -0.04 1.64 1.73 1pg1A2 LEU 5 HB3 0.05 0.06 -0.11 -0.04 1.64 1.59 1pg1A2 LEU 5 HG 0.33 -0.10 0.07 -0.04 1.64 1.90 1pg1A2 CYS 6 H 0.14 0.23 0.18 -0.55 8.50 8.50 1pg1A2 CYS 6 HA -0.03 0.42 1.20 -0.75 4.58 5.41 1pg1A2 CYS 6 HB2 0.03 -0.08 -0.04 -0.04 2.97 2.84 1pg1A2 CYS 6 HB3 0.02 -0.03 0.06 -0.04 2.97 2.97 1pg1A2 TYR 7 H -0.53 0.48 0.34 -0.55 8.29 8.03 1pg1A2 TYR 7 HA -0.05 0.16 0.86 -0.75 4.56 4.78 1pg1A2 TYR 7 HB2 -0.09 0.03 -0.09 -0.04 3.06 2.87 1pg1A2 TYR 7 HB3 -0.04 0.07 -0.04 -0.04 2.98 2.92 1pg1A2 TYR 7 HD2 -0.06 -0.06 -0.36 -0.04 7.15 6.63 1pg1A2 TYR 7 HE2 0.03 0.02 -0.12 -0.04 6.85 6.74 1pg1A2 CYS 8 H -0.01 0.20 0.13 -0.55 8.50 8.26 1pg1A2 CYS 8 HA -0.30 0.36 0.75 -0.75 4.58 4.64 1pg1A2 CYS 8 HB2 -0.07 0.01 0.05 -0.04 2.97 2.92 1pg1A2 CYS 8 HB3 -0.11 -0.01 -0.28 -0.04 2.97 2.54 1pg1A2 ARG 9 H -0.98 0.94 0.32 -0.55 8.46 8.19 1pg1A2 ARG 9 HA -0.19 0.15 0.89 -0.75 4.34 4.43 1pg1A2 ARG 9 HB2 -1.60 0.04 0.21 -0.04 1.90 0.51 1pg1A2 ARG 9 HB3 -0.12 0.01 0.03 -0.04 1.80 1.67 1pg1A2 ARG 9 HG2 -0.06 -0.05 -0.39 -0.04 1.67 1.13 1pg1A2 ARG 9 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 1pg1A2 ARG 9 HD2 0.11 0.01 -0.04 -0.04 3.22 3.25 1pg1A2 ARG 9 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1pg1A2 ARG 10 H -0.07 0.24 0.08 -0.55 8.46 8.15 1pg1A2 ARG 10 HA -0.00 0.05 0.39 -0.75 4.34 4.03 1pg1A2 ARG 10 HB2 0.06 -0.01 -0.07 -0.04 1.90 1.83 1pg1A2 ARG 10 HB3 0.13 0.10 0.11 -0.04 1.80 2.10 1pg1A2 ARG 10 HG2 0.07 0.00 -0.03 -0.04 1.67 1.67 1pg1A2 ARG 10 HG3 0.06 0.04 -0.24 -0.04 1.67 1.48 1pg1A2 ARG 10 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1pg1A2 ARG 10 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 1pg1A2 ARG 11 H 0.10 0.74 0.48 -0.55 8.46 9.22 1pg1A2 ARG 11 HA 0.03 0.13 0.56 -0.75 4.34 4.30 1pg1A2 ARG 11 HB2 0.06 0.01 -0.22 -0.04 1.90 1.71 1pg1A2 ARG 11 HB3 0.12 0.01 0.03 -0.04 1.80 1.92 1pg1A2 ARG 11 HG2 0.05 -0.01 0.18 -0.04 1.67 1.84 1pg1A2 ARG 11 HG3 0.04 0.01 0.06 -0.04 1.67 1.73 1pg1A2 ARG 11 HD2 0.03 -0.01 0.04 -0.04 3.22 3.25 1pg1A2 ARG 11 HD3 0.05 -0.01 0.02 -0.04 3.22 3.25 1pg1A2 PHE 12 H -0.18 0.25 -0.07 -0.55 8.34 7.78 1pg1A2 PHE 12 HA -0.02 0.15 0.81 -0.75 4.62 4.80 1pg1A2 PHE 12 HB2 -0.04 0.05 0.02 -0.04 3.15 3.15 1pg1A2 PHE 12 HB3 -0.02 0.05 -0.20 -0.04 3.06 2.85 1pg1A2 PHE 12 HD2 -0.04 0.02 -0.15 -0.04 7.28 7.07 1pg1A2 PHE 12 HE2 -0.04 -0.01 -0.00 -0.04 7.38 7.29 1pg1A2 PHE 12 HZ 0.03 0.00 0.01 -0.04 7.32 7.32 1pg1A2 CYS 13 H 0.04 0.20 0.11 -0.55 8.50 8.30 1pg1A2 CYS 13 HA -0.19 0.20 0.61 -0.75 4.58 4.44 1pg1A2 CYS 13 HB2 -0.02 0.01 0.09 -0.04 2.97 3.00 1pg1A2 CYS 13 HB3 -0.06 0.03 -0.13 -0.04 2.97 2.77 1pg1A2 VAL 14 H -0.36 0.95 0.46 -0.55 8.24 8.73 1pg1A2 VAL 14 HA -0.05 0.19 0.94 -0.75 4.13 4.46 1pg1A2 VAL 14 HB 0.13 0.03 -0.03 -0.04 2.12 2.21 1pg1A2 VAL 14 HG13 -1.27 0.04 0.06 -0.04 0.97 -0.24 1pg1A2 VAL 14 HG23 -0.07 -0.00 -0.05 -0.04 0.95 0.79 1pg1A2 CYS 15 H -0.08 0.21 0.16 -0.55 8.50 8.25 1pg1A2 CYS 15 HA -0.05 0.27 1.12 -0.75 4.58 5.17 1pg1A2 CYS 15 HB2 -0.03 -0.03 0.00 -0.04 2.97 2.88 1pg1A2 CYS 15 HB3 -0.01 0.00 -0.00 -0.04 2.97 2.92 1pg1A2 VAL 16 H 0.08 0.95 0.42 -0.55 8.24 9.13 1pg1A2 VAL 16 HA 0.04 0.19 0.94 -0.75 4.13 4.54 1pg1A2 VAL 16 HB 0.09 0.05 -0.06 -0.04 2.12 2.16 1pg1A2 VAL 16 HG13 0.27 0.03 0.04 -0.04 0.97 1.27 1pg1A2 VAL 16 HG23 0.08 -0.04 -0.12 -0.04 0.95 0.83 1pg1A2 GLY 17 H 0.04 0.21 0.09 -0.55 8.43 8.22 1pg1A2 GLY 17 HA2 0.03 0.02 0.68 -0.51 4.01 4.23 1pg1A2 GLY 17 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 1pg1A2 ARG 18 H 0.05 0.21 -0.45 -0.55 8.46 7.72 1pg1A2 ARG 18 HA 0.02 0.30 0.71 -0.75 4.34 4.61 1pg1A2 ARG 18 HB2 0.04 -0.05 -0.20 -0.04 1.90 1.65 1pg1A2 ARG 18 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 1pg1A2 ARG 18 HG2 0.02 0.06 0.04 -0.04 1.67 1.74 1pg1A2 ARG 18 HG3 0.02 0.00 -0.02 -0.04 1.67 1.63 1pg1A2 ARG 18 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1pg1A2 ARG 18 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15