============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 5 0.840 2.079 1.777 4.088 -99.200 -91.000 HIS 10 0.900 -5.632 -4.679 -4.552 -99.200 -91.000 PHE 25 1.000 2.046 -10.346 2.344 -99.200 -91.000 TYR 27 0.840 6.658 -0.112 -2.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA2 GLY 1 HA2 -0.03 -0.18 0.12 -0.51 4.01 3.41 2gwpA2 GLY 1 HA3 -0.03 0.14 0.08 -0.51 4.01 3.69 2gwpA2 LEU 2 H -0.04 0.11 0.05 -0.55 8.37 7.94 2gwpA2 LEU 2 HA -0.03 0.07 0.39 -0.75 4.35 4.03 2gwpA2 LEU 2 HB2 -0.01 0.31 -0.01 -0.04 1.64 1.89 2gwpA2 LEU 2 HB3 -0.00 -0.13 -0.06 -0.04 1.64 1.40 2gwpA2 LEU 2 HG -0.00 -0.05 -0.19 -0.04 1.64 1.36 2gwpA2 LEU 2 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 2gwpA2 LEU 2 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.80 2gwpA2 LEU 3 H -0.02 0.08 0.14 -0.55 8.37 8.03 2gwpA2 LEU 3 HA -0.01 0.10 0.58 -0.75 4.35 4.27 2gwpA2 LEU 3 HB2 0.07 0.05 0.08 -0.04 1.64 1.79 2gwpA2 LEU 3 HB3 0.04 0.01 0.11 -0.04 1.64 1.75 2gwpA2 LEU 3 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 2gwpA2 LEU 3 HD13 0.22 0.00 -0.04 -0.04 0.93 1.08 2gwpA2 LEU 3 HD23 0.03 -0.02 0.08 -0.04 0.89 0.93 2gwpA2 CYS 4 H -0.01 0.18 0.26 -0.55 8.50 8.39 2gwpA2 CYS 4 HA -0.41 0.20 1.06 -0.75 4.58 4.67 2gwpA2 CYS 4 HB2 0.10 -0.05 0.07 -0.04 2.97 3.05 2gwpA2 CYS 4 HB3 0.02 0.02 0.01 -0.04 2.97 2.98 2gwpA2 TYR 5 H -0.34 0.76 0.41 -0.55 8.29 8.57 2gwpA2 TYR 5 HA 0.15 0.10 0.61 -0.75 4.56 4.66 2gwpA2 TYR 5 HB2 0.07 -0.00 0.15 -0.04 3.06 3.24 2gwpA2 TYR 5 HB3 0.06 0.10 0.01 -0.04 2.98 3.11 2gwpA2 TYR 5 HD2 0.05 0.02 -0.35 -0.04 7.15 6.83 2gwpA2 TYR 5 HE2 0.01 -0.05 -0.13 -0.04 6.85 6.64 2gwpA2 CYS 6 H 0.28 0.15 0.19 -0.55 8.50 8.57 2gwpA2 CYS 6 HA 0.28 0.24 0.86 -0.75 4.58 5.21 2gwpA2 CYS 6 HB2 0.13 0.03 -0.03 -0.04 2.97 3.05 2gwpA2 CYS 6 HB3 0.15 0.00 0.06 -0.04 2.97 3.14 2gwpA2 ARG 7 H 0.22 0.54 0.23 -0.55 8.46 8.89 2gwpA2 ARG 7 HA 0.11 0.08 0.71 -0.75 4.34 4.48 2gwpA2 ARG 7 HB2 0.14 0.00 -0.27 -0.04 1.90 1.74 2gwpA2 ARG 7 HB3 0.10 -0.00 -0.08 -0.04 1.80 1.77 2gwpA2 ARG 7 HG2 0.00 0.23 -0.05 -0.04 1.67 1.81 2gwpA2 ARG 7 HG3 -0.00 -0.06 0.10 -0.04 1.67 1.67 2gwpA2 ARG 7 HD2 0.05 -0.10 -0.04 -0.04 3.22 3.08 2gwpA2 ARG 7 HD3 0.06 0.12 0.02 -0.04 3.22 3.38 2gwpA2 LYS 8 H -0.11 0.14 0.15 -0.55 8.42 8.05 2gwpA2 LYS 8 HA -0.64 0.08 0.69 -0.75 4.32 3.70 2gwpA2 LYS 8 HB2 -1.13 -0.04 0.09 -0.04 1.87 0.74 2gwpA2 LYS 8 HB3 -0.35 -0.00 0.11 -0.04 1.79 1.50 2gwpA2 LYS 8 HG2 -0.37 0.02 -0.03 -0.04 1.46 1.04 2gwpA2 LYS 8 HG3 -1.09 0.11 0.01 -0.04 1.46 0.44 2gwpA2 LYS 8 HD2 -0.48 -0.04 -0.01 -0.04 1.69 1.12 2gwpA2 LYS 8 HD3 -0.22 -0.02 -0.00 -0.04 1.68 1.39 2gwpA2 LYS 8 HE2 -0.12 -0.01 0.02 -0.04 2.99 2.83 2gwpA2 LYS 8 HE3 -0.13 0.11 0.03 -0.04 2.99 2.96 2gwpA2 GLY 9 H -0.20 0.84 0.37 -0.55 8.43 8.90 2gwpA2 GLY 9 HA2 -0.02 -0.01 0.46 -0.51 4.01 3.93 2gwpA2 GLY 9 HA3 -0.03 0.11 0.64 -0.51 4.01 4.21 2gwpA2 HIS 10 H 0.04 0.58 -0.24 -0.55 8.41 8.25 2gwpA2 HIS 10 HA 0.01 -0.00 0.28 -0.75 4.63 4.16 2gwpA2 HIS 10 HB2 -0.01 -0.03 -0.42 -0.04 3.26 2.76 2gwpA2 HIS 10 HB3 -0.00 0.13 -0.04 -0.04 3.20 3.25 2gwpA2 HIS 10 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 2gwpA2 HIS 10 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 2gwpA2 CYS 11 H -0.01 0.08 0.03 -0.55 8.50 8.05 2gwpA2 CYS 11 HA 0.07 0.10 0.40 -0.75 4.58 4.39 2gwpA2 CYS 11 HB2 0.03 0.10 -0.15 -0.04 2.97 2.91 2gwpA2 CYS 11 HB3 0.02 -0.11 -0.06 -0.04 2.97 2.77 2gwpA2 LYS 12 H 0.09 0.04 0.07 -0.55 8.42 8.07 2gwpA2 LYS 12 HA 0.04 0.20 0.47 -0.75 4.32 4.28 2gwpA2 LYS 12 HB2 0.07 -0.10 -0.06 -0.04 1.87 1.73 2gwpA2 LYS 12 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 2gwpA2 LYS 12 HG2 0.03 0.08 -0.02 -0.04 1.46 1.52 2gwpA2 LYS 12 HG3 0.11 -0.04 0.02 -0.04 1.46 1.50 2gwpA2 LYS 12 HD2 0.13 -0.05 -0.05 -0.04 1.69 1.67 2gwpA2 LYS 12 HD3 0.04 0.04 -0.04 -0.04 1.68 1.68 2gwpA2 LYS 12 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 2gwpA2 LYS 12 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2gwpA2 ARG 13 H 0.03 0.18 0.07 -0.55 8.46 8.19 2gwpA2 ARG 13 HA 0.02 0.14 0.50 -0.75 4.34 4.25 2gwpA2 ARG 13 HB2 0.01 0.02 0.12 -0.04 1.90 2.02 2gwpA2 ARG 13 HB3 0.01 -0.00 0.23 -0.04 1.80 1.99 2gwpA2 ARG 13 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 2gwpA2 ARG 13 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 2gwpA2 ARG 13 HD2 0.00 0.00 0.03 -0.04 3.22 3.22 2gwpA2 ARG 13 HD3 0.01 -0.01 0.06 -0.04 3.22 3.23 2gwpA2 GLY 14 H 0.02 0.55 0.23 -0.55 8.43 8.69 2gwpA2 GLY 14 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 2gwpA2 GLY 14 HA3 0.02 0.06 0.44 -0.51 4.01 4.02 2gwpA2 ASP 15 H 0.03 0.26 0.01 -0.55 8.40 8.15 2gwpA2 ASP 15 HA -0.02 -0.12 0.64 -0.75 4.63 4.38 2gwpA2 ASP 15 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 2gwpA2 ASP 15 HB3 -0.03 -0.03 -0.08 -0.04 2.70 2.52 2gwpA2 ARG 16 H -0.08 0.32 0.12 -0.55 8.46 8.27 2gwpA2 ARG 16 HA -0.04 0.12 0.89 -0.75 4.34 4.55 2gwpA2 ARG 16 HB2 -0.09 0.14 0.10 -0.04 1.90 2.01 2gwpA2 ARG 16 HB3 -0.07 0.06 0.02 -0.04 1.80 1.77 2gwpA2 ARG 16 HG2 -0.04 -0.08 -0.29 -0.04 1.67 1.21 2gwpA2 ARG 16 HG3 -0.04 0.03 -0.04 -0.04 1.67 1.57 2gwpA2 ARG 16 HD2 -0.02 0.19 0.14 -0.04 3.22 3.49 2gwpA2 ARG 16 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12 2gwpA2 VAL 17 H -0.05 0.15 0.14 -0.55 8.24 7.93 2gwpA2 VAL 17 HA -0.11 0.03 0.61 -0.75 4.13 3.90 2gwpA2 VAL 17 HB -0.05 0.04 0.06 -0.04 2.12 2.13 2gwpA2 VAL 17 HG13 -0.10 -0.01 0.00 -0.04 0.97 0.81 2gwpA2 VAL 17 HG23 -0.07 -0.01 0.04 -0.04 0.95 0.86 2gwpA2 ARG 18 H -0.16 0.60 0.52 -0.55 8.46 8.88 2gwpA2 ARG 18 HA -0.11 0.19 0.93 -0.75 4.34 4.59 2gwpA2 ARG 18 HB2 -0.71 0.04 -0.12 -0.04 1.90 1.07 2gwpA2 ARG 18 HB3 -0.23 -0.03 -0.06 -0.04 1.80 1.44 2gwpA2 ARG 18 HG2 -0.34 0.03 -0.27 -0.04 1.67 1.05 2gwpA2 ARG 18 HG3 -0.69 -0.02 -0.22 -0.04 1.67 0.70 2gwpA2 ARG 18 HD2 -0.13 0.07 -0.05 -0.04 3.22 3.07 2gwpA2 ARG 18 HD3 -0.18 0.02 -0.11 -0.04 3.22 2.91 2gwpA2 GLY 19 H -0.01 0.42 0.38 -0.55 8.43 8.68 2gwpA2 GLY 19 HA2 0.03 0.07 0.34 -0.51 4.01 3.95 2gwpA2 GLY 19 HA3 0.11 0.11 0.51 -0.51 4.01 4.22 2gwpA2 THR 20 H 0.07 0.19 0.20 -0.55 8.28 8.19 2gwpA2 THR 20 HA 0.07 0.12 0.96 -0.75 4.39 4.78 2gwpA2 THR 20 HB 0.05 0.03 0.04 -0.04 4.32 4.41 2gwpA2 THR 20 HG23 0.04 0.01 -0.00 -0.04 1.22 1.22 2gwpA2 CYS 21 H 0.11 0.66 0.34 -0.55 8.50 9.06 2gwpA2 CYS 21 HA 0.02 0.23 0.85 -0.75 4.58 4.92 2gwpA2 CYS 21 HB2 0.16 0.01 -0.54 -0.04 2.97 2.56 2gwpA2 CYS 21 HB3 0.22 -0.13 -0.56 -0.04 2.97 2.46 2gwpA2 GLY 22 H 0.16 0.35 0.22 -0.55 8.43 8.61 2gwpA2 GLY 22 HA2 0.00 0.17 0.41 -0.51 4.01 4.08 2gwpA2 GLY 22 HA3 -0.09 0.05 0.33 -0.51 4.01 3.79 2gwpA2 ILE 23 H 0.02 0.20 0.09 -0.55 8.25 8.01 2gwpA2 ILE 23 HA 0.11 0.07 0.44 -0.75 4.18 4.04 2gwpA2 ILE 23 HB 0.12 0.06 0.11 -0.04 1.89 2.14 2gwpA2 ILE 23 HG12 -0.01 -0.04 0.13 -0.04 1.49 1.53 2gwpA2 ILE 23 HG13 0.31 0.01 0.13 -0.04 1.21 1.62 2gwpA2 ILE 23 HG23 0.04 0.01 0.06 -0.04 0.93 1.00 2gwpA2 ILE 23 HD13 0.06 0.02 0.04 -0.04 0.88 0.97 2gwpA2 ARG 24 H 0.14 0.33 0.49 -0.55 8.46 8.87 2gwpA2 ARG 24 HA 0.07 0.06 0.36 -0.75 4.34 4.07 2gwpA2 ARG 24 HB2 0.02 0.27 0.24 -0.04 1.90 2.39 2gwpA2 ARG 24 HB3 -0.03 -0.05 0.28 -0.04 1.80 1.97 2gwpA2 ARG 24 HG2 0.04 0.02 0.05 -0.04 1.67 1.74 2gwpA2 ARG 24 HG3 0.06 -0.07 -0.23 -0.04 1.67 1.39 2gwpA2 ARG 24 HD2 0.02 0.00 -0.01 -0.04 3.22 3.20 2gwpA2 ARG 24 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2gwpA2 PHE 25 H 0.29 0.45 -0.19 -0.55 8.34 8.34 2gwpA2 PHE 25 HA 0.04 0.22 0.86 -0.75 4.62 4.99 2gwpA2 PHE 25 HB2 0.03 -0.19 -0.16 -0.04 3.15 2.78 2gwpA2 PHE 25 HB3 0.04 0.04 -0.25 -0.04 3.06 2.85 2gwpA2 PHE 25 HD2 0.03 -0.06 -0.59 -0.04 7.28 6.62 2gwpA2 PHE 25 HE2 0.01 0.06 -0.06 -0.04 7.38 7.35 2gwpA2 PHE 25 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2gwpA2 LEU 26 H 0.11 0.90 0.24 -0.55 8.37 9.07 2gwpA2 LEU 26 HA 0.09 0.05 1.16 -0.75 4.35 4.89 2gwpA2 LEU 26 HB2 -0.05 0.00 -0.08 -0.04 1.64 1.46 2gwpA2 LEU 26 HB3 -0.06 0.09 -0.01 -0.04 1.64 1.62 2gwpA2 LEU 26 HG -0.03 0.01 -0.07 -0.04 1.64 1.50 2gwpA2 LEU 26 HD13 0.01 0.04 -0.39 -0.04 0.93 0.55 2gwpA2 LEU 26 HD23 -0.43 -0.01 -0.03 -0.04 0.89 0.37 2gwpA2 TYR 27 H 0.15 0.69 0.09 -0.55 8.29 8.67 2gwpA2 TYR 27 HA 0.05 0.19 0.78 -0.75 4.56 4.82 2gwpA2 TYR 27 HB2 0.02 0.07 -0.26 -0.04 3.06 2.84 2gwpA2 TYR 27 HB3 -0.00 -0.13 -0.12 -0.04 2.98 2.68 2gwpA2 TYR 27 HD2 0.00 0.05 -0.15 -0.04 7.15 7.01 2gwpA2 TYR 27 HE2 -0.03 -0.01 -0.15 -0.04 6.85 6.62 2gwpA2 CYS 28 H 0.02 0.72 0.40 -0.55 8.50 9.09 2gwpA2 CYS 28 HA -0.28 0.19 1.04 -0.75 4.58 4.77 2gwpA2 CYS 28 HB2 -0.01 -0.02 -0.11 -0.04 2.97 2.80 2gwpA2 CYS 28 HB3 -0.09 -0.02 -0.06 -0.04 2.97 2.76 2gwpA2 CYS 29 H -0.23 0.63 0.31 -0.55 8.50 8.66 2gwpA2 CYS 29 HA -0.48 0.17 0.89 -0.75 4.58 4.40 2gwpA2 CYS 29 HB2 -0.20 -0.01 0.00 -0.04 2.97 2.72 2gwpA2 CYS 29 HB3 -0.21 0.20 -0.02 -0.04 2.97 2.90 2gwpA2 PRO 30 HA -0.03 -0.13 0.43 -0.51 4.44 4.21 2gwpA2 PRO 30 HB2 0.00 0.03 -0.07 -0.04 2.28 2.20 2gwpA2 PRO 30 HB3 0.06 -0.02 0.04 -0.04 2.02 2.06 2gwpA2 PRO 30 HG2 -0.05 -0.02 0.13 -0.04 2.03 2.05 2gwpA2 PRO 30 HG3 0.06 0.02 0.04 -0.04 2.03 2.12 2gwpA2 PRO 30 HD2 -0.35 0.64 0.34 -0.04 3.68 4.27 2gwpA2 PRO 30 HD3 -0.46 0.03 0.09 -0.04 3.65 3.27 2gwpA2 ARG 31 H -0.02 0.31 0.33 -0.55 8.46 8.53 2gwpA2 ARG 31 HA -0.04 0.13 0.54 -0.75 4.34 4.23 2gwpA2 ARG 31 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.85 2gwpA2 ARG 31 HB3 -0.01 0.13 0.19 -0.04 1.80 2.07 2gwpA2 ARG 31 HG2 -0.02 0.02 0.07 -0.04 1.67 1.69 2gwpA2 ARG 31 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.57 2gwpA2 ARG 31 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2gwpA2 ARG 31 HD3 -0.01 0.06 -0.57 -0.04 3.22 2.66 2gwpA2 ARG 32 H -0.00 0.01 -0.08 -0.55 8.46 7.84 2gwpA2 ARG 32 HA -0.00 0.11 0.26 -0.75 4.34 3.95 2gwpA2 ARG 32 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 2gwpA2 ARG 32 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 2gwpA2 ARG 32 HG2 0.00 0.03 0.01 -0.04 1.67 1.68 2gwpA2 ARG 32 HG3 0.00 -0.00 0.07 -0.04 1.67 1.70 2gwpA2 ARG 32 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2gwpA2 ARG 32 HD3 0.01 -0.04 0.01 -0.04 3.22 3.17