============================================================================= 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 0.547 -4.131 -1.960 -99.200 -91.000 PHE 12 1.000 -4.784 -7.222 1.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg1A3 ARG 1 HA 0.00 -0.11 0.19 -0.75 4.34 3.67 1pg1A3 ARG 1 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 1pg1A3 ARG 1 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 1pg1A3 ARG 1 HG2 0.01 -0.07 0.04 -0.04 1.67 1.60 1pg1A3 ARG 1 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 1pg1A3 ARG 1 HD2 0.00 -0.09 -0.02 -0.04 3.22 3.08 1pg1A3 ARG 1 HD3 0.01 -0.09 0.02 -0.04 3.22 3.12 1pg1A3 GLY 2 H 0.00 -0.01 0.05 -0.55 8.43 7.93 1pg1A3 GLY 2 HA2 0.01 0.16 0.56 -0.51 4.01 4.22 1pg1A3 GLY 2 HA3 0.00 -0.09 0.35 -0.51 4.01 3.76 1pg1A3 GLY 3 H 0.01 0.04 0.08 -0.55 8.43 8.00 1pg1A3 GLY 3 HA2 0.00 -0.05 0.40 -0.51 4.01 3.86 1pg1A3 GLY 3 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 1pg1A3 ARG 4 H 0.01 0.17 0.18 -0.55 8.46 8.27 1pg1A3 ARG 4 HA 0.02 0.04 0.63 -0.75 4.34 4.28 1pg1A3 ARG 4 HB2 0.03 0.07 -0.16 -0.04 1.90 1.81 1pg1A3 ARG 4 HB3 0.02 0.16 -0.28 -0.04 1.80 1.65 1pg1A3 ARG 4 HG2 0.02 0.03 -0.20 -0.04 1.67 1.48 1pg1A3 ARG 4 HG3 0.02 -0.13 -0.08 -0.04 1.67 1.44 1pg1A3 ARG 4 HD2 0.04 0.10 -0.36 -0.04 3.22 2.96 1pg1A3 ARG 4 HD3 0.03 -0.01 -0.21 -0.04 3.22 2.98 1pg1A3 LEU 5 H 0.05 1.07 0.48 -0.55 8.37 9.43 1pg1A3 LEU 5 HA 0.03 0.15 0.95 -0.75 4.35 4.72 1pg1A3 LEU 5 HB2 -0.08 -0.02 -0.01 -0.04 1.64 1.50 1pg1A3 LEU 5 HB3 -0.04 0.05 -0.09 -0.04 1.64 1.52 1pg1A3 LEU 5 HG 0.16 -0.09 0.17 -0.04 1.64 1.84 1pg1A3 CYS 6 H 0.10 0.24 0.15 -0.55 8.50 8.44 1pg1A3 CYS 6 HA 0.15 0.30 1.04 -0.75 4.58 5.32 1pg1A3 CYS 6 HB2 0.06 -0.07 -0.09 -0.04 2.97 2.83 1pg1A3 CYS 6 HB3 0.06 -0.04 0.12 -0.04 2.97 3.07 1pg1A3 TYR 7 H -0.02 0.38 0.30 -0.55 8.29 8.39 1pg1A3 TYR 7 HA -0.05 0.12 0.63 -0.75 4.56 4.51 1pg1A3 TYR 7 HB2 -0.08 0.01 0.04 -0.04 3.06 3.00 1pg1A3 TYR 7 HB3 -0.04 0.12 -0.14 -0.04 2.98 2.88 1pg1A3 TYR 7 HD2 -0.07 -0.05 -0.33 -0.04 7.15 6.66 1pg1A3 TYR 7 HE2 -0.03 0.01 -0.13 -0.04 6.85 6.66 1pg1A3 CYS 8 H -0.01 0.19 0.12 -0.55 8.50 8.25 1pg1A3 CYS 8 HA -0.38 0.35 0.62 -0.75 4.58 4.42 1pg1A3 CYS 8 HB2 -0.08 0.02 0.01 -0.04 2.97 2.88 1pg1A3 CYS 8 HB3 -0.13 -0.01 -0.33 -0.04 2.97 2.46 1pg1A3 ARG 9 H -1.10 1.01 0.34 -0.55 8.46 8.15 1pg1A3 ARG 9 HA -0.23 0.13 0.78 -0.75 4.34 4.27 1pg1A3 ARG 9 HB2 -1.99 0.08 0.22 -0.04 1.90 0.18 1pg1A3 ARG 9 HB3 -0.31 -0.00 0.06 -0.04 1.80 1.51 1pg1A3 ARG 9 HG2 0.01 0.01 -0.01 -0.04 1.67 1.65 1pg1A3 ARG 9 HG3 -0.35 -0.02 -0.19 -0.04 1.67 1.07 1pg1A3 ARG 9 HD2 0.08 -0.00 -0.05 -0.04 3.22 3.20 1pg1A3 ARG 9 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 1pg1A3 ARG 10 H -0.09 0.26 0.09 -0.55 8.46 8.16 1pg1A3 ARG 10 HA -0.01 0.04 0.39 -0.75 4.34 4.01 1pg1A3 ARG 10 HB2 0.06 -0.04 -0.37 -0.04 1.90 1.51 1pg1A3 ARG 10 HB3 0.08 0.05 0.10 -0.04 1.80 1.99 1pg1A3 ARG 10 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 1pg1A3 ARG 10 HG3 0.05 0.01 -0.01 -0.04 1.67 1.67 1pg1A3 ARG 10 HD2 0.04 0.00 -0.04 -0.04 3.22 3.18 1pg1A3 ARG 10 HD3 0.03 0.03 -0.09 -0.04 3.22 3.14 1pg1A3 ARG 11 H 0.07 0.83 0.45 -0.55 8.46 9.25 1pg1A3 ARG 11 HA 0.02 0.13 0.57 -0.75 4.34 4.30 1pg1A3 ARG 11 HB2 0.06 0.00 -0.24 -0.04 1.90 1.68 1pg1A3 ARG 11 HB3 0.11 0.01 0.03 -0.04 1.80 1.91 1pg1A3 ARG 11 HG2 0.04 -0.01 0.18 -0.04 1.67 1.83 1pg1A3 ARG 11 HG3 0.03 0.01 0.06 -0.04 1.67 1.72 1pg1A3 ARG 11 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1pg1A3 ARG 11 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 1pg1A3 PHE 12 H -0.23 0.23 -0.09 -0.55 8.34 7.70 1pg1A3 PHE 12 HA -0.04 0.15 0.81 -0.75 4.62 4.78 1pg1A3 PHE 12 HB2 -0.06 0.06 0.02 -0.04 3.15 3.13 1pg1A3 PHE 12 HB3 -0.04 0.06 -0.18 -0.04 3.06 2.85 1pg1A3 PHE 12 HD2 -0.08 0.03 -0.13 -0.04 7.28 7.06 1pg1A3 PHE 12 HE2 -0.10 -0.01 0.00 -0.04 7.38 7.24 1pg1A3 PHE 12 HZ -0.07 0.00 0.02 -0.04 7.32 7.23 1pg1A3 CYS 13 H 0.02 0.19 0.10 -0.55 8.50 8.27 1pg1A3 CYS 13 HA -0.23 0.15 0.47 -0.75 4.58 4.22 1pg1A3 CYS 13 HB2 -0.01 0.02 0.08 -0.04 2.97 3.01 1pg1A3 CYS 13 HB3 -0.04 0.04 -0.12 -0.04 2.97 2.81 1pg1A3 VAL 14 H -0.33 1.05 0.48 -0.55 8.24 8.89 1pg1A3 VAL 14 HA 0.03 0.19 0.91 -0.75 4.13 4.50 1pg1A3 VAL 14 HB -0.08 0.05 -0.00 -0.04 2.12 2.05 1pg1A3 VAL 14 HG13 -0.58 -0.00 -0.06 -0.04 0.97 0.29 1pg1A3 VAL 14 HG23 0.09 0.01 0.00 -0.04 0.95 1.01 1pg1A3 CYS 15 H 0.03 0.19 0.09 -0.55 8.50 8.27 1pg1A3 CYS 15 HA 0.07 0.24 1.00 -0.75 4.58 5.14 1pg1A3 CYS 15 HB2 0.02 -0.04 -0.07 -0.04 2.97 2.84 1pg1A3 CYS 15 HB3 0.03 0.01 0.10 -0.04 2.97 3.07 1pg1A3 VAL 16 H 0.11 0.85 0.38 -0.55 8.24 9.03 1pg1A3 VAL 16 HA 0.05 0.20 0.95 -0.75 4.13 4.57 1pg1A3 VAL 16 HB 0.07 0.05 -0.01 -0.04 2.12 2.20 1pg1A3 VAL 16 HG13 0.18 -0.01 0.01 -0.04 0.97 1.11 1pg1A3 VAL 16 HG23 0.06 -0.06 -0.06 -0.04 0.95 0.85 1pg1A3 GLY 17 H 0.04 0.20 0.10 -0.55 8.43 8.22 1pg1A3 GLY 17 HA2 0.03 0.04 0.96 -0.51 4.01 4.53 1pg1A3 GLY 17 HA3 0.02 0.14 0.42 -0.51 4.01 4.08 1pg1A3 ARG 18 H 0.04 0.12 -0.46 -0.55 8.46 7.61 1pg1A3 ARG 18 HA 0.02 0.18 0.37 -0.75 4.34 4.16 1pg1A3 ARG 18 HB2 0.04 -0.03 -0.02 -0.04 1.90 1.85 1pg1A3 ARG 18 HB3 0.03 -0.00 0.01 -0.04 1.80 1.80 1pg1A3 ARG 18 HG2 0.02 0.05 0.03 -0.04 1.67 1.73 1pg1A3 ARG 18 HG3 0.02 -0.00 0.00 -0.04 1.67 1.65 1pg1A3 ARG 18 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1pg1A3 ARG 18 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17