============================================================================= 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 1.680 1.673 4.136 -99.200 -91.000 HIS 10 0.900 -6.358 -5.650 -4.358 -99.200 -91.000 PHE 25 1.000 1.996 -10.190 2.264 -99.200 -91.000 TYR 27 0.840 6.663 -0.229 -2.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA13 GLY 1 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 2gwpA13 GLY 1 HA3 0.01 -0.08 0.17 -0.51 4.01 3.60 2gwpA13 LEU 2 H 0.01 0.09 0.11 -0.55 8.37 8.04 2gwpA13 LEU 2 HA -0.01 0.07 0.58 -0.75 4.35 4.24 2gwpA13 LEU 2 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 2gwpA13 LEU 2 HB3 0.03 -0.10 0.07 -0.04 1.64 1.61 2gwpA13 LEU 2 HG 0.04 -0.00 0.03 -0.04 1.64 1.66 2gwpA13 LEU 2 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2gwpA13 LEU 2 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 2gwpA13 LEU 3 H -0.04 0.10 0.14 -0.55 8.37 8.02 2gwpA13 LEU 3 HA 0.01 0.17 0.63 -0.75 4.35 4.40 2gwpA13 LEU 3 HB2 -0.01 -0.05 0.21 -0.04 1.64 1.75 2gwpA13 LEU 3 HB3 0.01 0.10 -0.03 -0.04 1.64 1.67 2gwpA13 LEU 3 HG -0.03 0.07 -0.10 -0.04 1.64 1.54 2gwpA13 LEU 3 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.77 2gwpA13 LEU 3 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 2gwpA13 CYS 4 H -0.04 0.04 0.08 -0.55 8.50 8.03 2gwpA13 CYS 4 HA -0.46 0.17 0.92 -0.75 4.58 4.45 2gwpA13 CYS 4 HB2 -0.09 -0.05 0.03 -0.04 2.97 2.82 2gwpA13 CYS 4 HB3 -0.85 0.10 -0.02 -0.04 2.97 2.17 2gwpA13 TYR 5 H -0.49 0.77 0.42 -0.55 8.29 8.43 2gwpA13 TYR 5 HA 0.14 0.08 0.67 -0.75 4.56 4.70 2gwpA13 TYR 5 HB2 0.06 0.04 0.04 -0.04 3.06 3.16 2gwpA13 TYR 5 HB3 0.04 0.11 -0.09 -0.04 2.98 3.00 2gwpA13 TYR 5 HD2 0.02 0.02 -0.26 -0.04 7.15 6.89 2gwpA13 TYR 5 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.69 2gwpA13 CYS 6 H 0.29 0.14 0.13 -0.55 8.50 8.52 2gwpA13 CYS 6 HA 0.31 0.18 0.61 -0.75 4.58 4.92 2gwpA13 CYS 6 HB2 0.19 0.02 -0.03 -0.04 2.97 3.11 2gwpA13 CYS 6 HB3 0.17 0.02 0.05 -0.04 2.97 3.16 2gwpA13 ARG 7 H 0.23 0.64 0.24 -0.55 8.46 9.02 2gwpA13 ARG 7 HA 0.13 0.09 0.72 -0.75 4.34 4.53 2gwpA13 ARG 7 HB2 0.15 0.06 -0.25 -0.04 1.90 1.82 2gwpA13 ARG 7 HB3 0.13 -0.05 -0.11 -0.04 1.80 1.73 2gwpA13 ARG 7 HG2 -0.01 0.18 -0.32 -0.04 1.67 1.48 2gwpA13 ARG 7 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.61 2gwpA13 ARG 7 HD2 0.05 -0.06 -0.06 -0.04 3.22 3.11 2gwpA13 ARG 7 HD3 0.09 -0.17 -0.12 -0.04 3.22 2.99 2gwpA13 LYS 8 H -0.18 0.15 0.11 -0.55 8.42 7.95 2gwpA13 LYS 8 HA -0.72 0.09 0.65 -0.75 4.32 3.58 2gwpA13 LYS 8 HB2 -1.56 -0.05 0.07 -0.04 1.87 0.29 2gwpA13 LYS 8 HB3 -0.45 -0.00 0.09 -0.04 1.79 1.38 2gwpA13 LYS 8 HG2 -0.44 0.03 -0.01 -0.04 1.46 1.00 2gwpA13 LYS 8 HG3 -1.14 0.09 -0.04 -0.04 1.46 0.33 2gwpA13 LYS 8 HD2 -0.40 -0.04 -0.01 -0.04 1.69 1.20 2gwpA13 LYS 8 HD3 -0.24 -0.02 -0.02 -0.04 1.68 1.35 2gwpA13 LYS 8 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.87 2gwpA13 LYS 8 HE3 -0.15 -0.00 0.02 -0.04 2.99 2.82 2gwpA13 GLY 9 H -0.30 0.74 0.36 -0.55 8.43 8.68 2gwpA13 GLY 9 HA2 -0.26 -0.01 0.44 -0.51 4.01 3.68 2gwpA13 GLY 9 HA3 -0.16 0.10 0.72 -0.51 4.01 4.17 2gwpA13 HIS 10 H -0.03 0.46 0.10 -0.55 8.41 8.39 2gwpA13 HIS 10 HA 0.00 0.03 0.46 -0.75 4.63 4.37 2gwpA13 HIS 10 HB2 -0.01 -0.02 -0.09 -0.04 3.26 3.10 2gwpA13 HIS 10 HB3 -0.00 0.01 0.03 -0.04 3.20 3.20 2gwpA13 HIS 10 HD2 -0.01 -0.05 -0.12 -0.04 6.97 6.75 2gwpA13 HIS 10 HE1 0.01 -0.05 0.03 -0.04 7.75 7.69 2gwpA13 CYS 11 H 0.15 0.06 0.03 -0.55 8.50 8.20 2gwpA13 CYS 11 HA 0.10 0.06 0.29 -0.75 4.58 4.28 2gwpA13 CYS 11 HB2 0.03 0.11 -0.17 -0.04 2.97 2.90 2gwpA13 CYS 11 HB3 0.04 -0.09 -0.10 -0.04 2.97 2.79 2gwpA13 LYS 12 H 0.09 0.04 0.08 -0.55 8.42 8.08 2gwpA13 LYS 12 HA 0.03 0.22 0.64 -0.75 4.32 4.46 2gwpA13 LYS 12 HB2 0.07 -0.05 -0.05 -0.04 1.87 1.80 2gwpA13 LYS 12 HB3 0.03 0.02 0.05 -0.04 1.79 1.86 2gwpA13 LYS 12 HG2 0.02 0.06 -0.02 -0.04 1.46 1.49 2gwpA13 LYS 12 HG3 0.06 -0.03 -0.01 -0.04 1.46 1.44 2gwpA13 LYS 12 HD2 0.02 0.01 -0.02 -0.04 1.69 1.67 2gwpA13 LYS 12 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 2gwpA13 LYS 12 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2gwpA13 LYS 12 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 2gwpA13 ARG 13 H 0.02 0.17 0.11 -0.55 8.46 8.20 2gwpA13 ARG 13 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2gwpA13 ARG 13 HB2 0.00 0.02 0.16 -0.04 1.90 2.04 2gwpA13 ARG 13 HB3 0.01 0.00 0.22 -0.04 1.80 1.99 2gwpA13 ARG 13 HG2 -0.00 0.02 0.04 -0.04 1.67 1.68 2gwpA13 ARG 13 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 2gwpA13 ARG 13 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 2gwpA13 ARG 13 HD3 0.00 0.05 -0.58 -0.04 3.22 2.65 2gwpA13 GLY 14 H 0.00 0.35 0.33 -0.55 8.43 8.57 2gwpA13 GLY 14 HA2 -0.00 -0.09 0.42 -0.51 4.01 3.83 2gwpA13 GLY 14 HA3 0.01 0.18 0.81 -0.51 4.01 4.50 2gwpA13 ASP 15 H 0.02 0.53 0.02 -0.55 8.40 8.42 2gwpA13 ASP 15 HA -0.05 0.18 0.53 -0.75 4.63 4.53 2gwpA13 ASP 15 HB2 0.03 -0.04 -0.02 -0.04 2.71 2.64 2gwpA13 ASP 15 HB3 -0.05 -0.06 -0.14 -0.04 2.70 2.40 2gwpA13 ARG 16 H -0.10 0.24 0.19 -0.55 8.46 8.24 2gwpA13 ARG 16 HA -0.03 0.11 0.87 -0.75 4.34 4.53 2gwpA13 ARG 16 HB2 -0.07 0.07 0.12 -0.04 1.90 1.99 2gwpA13 ARG 16 HB3 -0.04 0.06 0.02 -0.04 1.80 1.79 2gwpA13 ARG 16 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.58 2gwpA13 ARG 16 HG3 -0.04 0.04 -0.50 -0.04 1.67 1.13 2gwpA13 ARG 16 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 2gwpA13 ARG 16 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 2gwpA13 VAL 17 H -0.01 0.15 0.13 -0.55 8.24 7.96 2gwpA13 VAL 17 HA -0.02 0.07 0.62 -0.75 4.13 4.05 2gwpA13 VAL 17 HB 0.05 -0.08 0.08 -0.04 2.12 2.13 2gwpA13 VAL 17 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 2gwpA13 VAL 17 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.93 2gwpA13 ARG 18 H 0.00 0.67 0.53 -0.55 8.46 9.11 2gwpA13 ARG 18 HA 0.02 0.19 0.95 -0.75 4.34 4.74 2gwpA13 ARG 18 HB2 -0.04 0.02 0.02 -0.04 1.90 1.86 2gwpA13 ARG 18 HB3 0.10 -0.03 0.02 -0.04 1.80 1.84 2gwpA13 ARG 18 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.62 2gwpA13 ARG 18 HG3 -0.08 0.07 -0.28 -0.04 1.67 1.33 2gwpA13 ARG 18 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.07 2gwpA13 ARG 18 HD3 -0.18 -0.03 -0.11 -0.04 3.22 2.86 2gwpA13 GLY 19 H 0.13 0.32 0.37 -0.55 8.43 8.70 2gwpA13 GLY 19 HA2 0.08 0.11 0.44 -0.51 4.01 4.13 2gwpA13 GLY 19 HA3 0.13 0.07 0.48 -0.51 4.01 4.18 2gwpA13 THR 20 H 0.07 0.25 0.24 -0.55 8.28 8.29 2gwpA13 THR 20 HA 0.12 0.04 1.13 -0.75 4.39 4.93 2gwpA13 THR 20 HB 0.07 0.03 0.19 -0.04 4.32 4.56 2gwpA13 THR 20 HG23 0.06 0.02 -0.10 -0.04 1.22 1.16 2gwpA13 CYS 21 H 0.11 0.48 0.22 -0.55 8.50 8.76 2gwpA13 CYS 21 HA -0.03 0.19 0.73 -0.75 4.58 4.72 2gwpA13 CYS 21 HB2 -0.01 0.02 -0.15 -0.04 2.97 2.80 2gwpA13 CYS 21 HB3 0.02 0.09 -0.16 -0.04 2.97 2.87 2gwpA13 GLY 22 H 0.13 0.10 0.13 -0.55 8.43 8.24 2gwpA13 GLY 22 HA2 -0.07 0.29 0.87 -0.51 4.01 4.59 2gwpA13 GLY 22 HA3 -0.29 0.05 0.27 -0.51 4.01 3.52 2gwpA13 ILE 23 H -0.02 0.19 0.10 -0.55 8.25 7.96 2gwpA13 ILE 23 HA 0.09 0.06 0.46 -0.75 4.18 4.04 2gwpA13 ILE 23 HB 0.10 0.06 0.08 -0.04 1.89 2.08 2gwpA13 ILE 23 HG12 0.01 -0.04 0.15 -0.04 1.49 1.56 2gwpA13 ILE 23 HG13 0.31 0.01 0.15 -0.04 1.21 1.65 2gwpA13 ILE 23 HG23 0.03 0.01 0.05 -0.04 0.93 0.98 2gwpA13 ILE 23 HD13 0.07 0.02 0.04 -0.04 0.88 0.97 2gwpA13 ARG 24 H 0.11 0.26 0.41 -0.55 8.46 8.69 2gwpA13 ARG 24 HA 0.01 0.06 0.35 -0.75 4.34 4.01 2gwpA13 ARG 24 HB2 0.01 -0.03 -0.10 -0.04 1.90 1.73 2gwpA13 ARG 24 HB3 -0.04 0.19 0.30 -0.04 1.80 2.21 2gwpA13 ARG 24 HG2 -0.15 -0.12 0.27 -0.04 1.67 1.63 2gwpA13 ARG 24 HG3 -0.08 0.03 0.13 -0.04 1.67 1.71 2gwpA13 ARG 24 HD2 -0.05 0.02 0.05 -0.04 3.22 3.19 2gwpA13 ARG 24 HD3 -0.09 -0.00 0.07 -0.04 3.22 3.16 2gwpA13 PHE 25 H 0.26 0.51 -0.11 -0.55 8.34 8.44 2gwpA13 PHE 25 HA -0.00 0.21 0.80 -0.75 4.62 4.88 2gwpA13 PHE 25 HB2 0.02 -0.33 -0.04 -0.04 3.15 2.76 2gwpA13 PHE 25 HB3 0.04 0.04 -0.26 -0.04 3.06 2.83 2gwpA13 PHE 25 HD2 0.01 -0.04 -0.64 -0.04 7.28 6.57 2gwpA13 PHE 25 HE2 0.00 0.07 -0.06 -0.04 7.38 7.35 2gwpA13 PHE 25 HZ -0.00 0.03 -0.04 -0.04 7.32 7.26 2gwpA13 LEU 26 H 0.10 0.90 0.21 -0.55 8.37 9.02 2gwpA13 LEU 26 HA 0.13 0.11 1.14 -0.75 4.35 4.98 2gwpA13 LEU 26 HB2 0.07 0.01 -0.04 -0.04 1.64 1.65 2gwpA13 LEU 26 HB3 0.10 0.05 0.00 -0.04 1.64 1.75 2gwpA13 LEU 26 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 2gwpA13 LEU 26 HD13 -0.08 0.01 -0.30 -0.04 0.93 0.51 2gwpA13 LEU 26 HD23 0.16 0.00 0.01 -0.04 0.89 1.02 2gwpA13 TYR 27 H 0.20 0.70 -0.06 -0.55 8.29 8.58 2gwpA13 TYR 27 HA 0.07 0.16 0.64 -0.75 4.56 4.68 2gwpA13 TYR 27 HB2 0.04 0.11 -0.31 -0.04 3.06 2.86 2gwpA13 TYR 27 HB3 0.03 -0.17 -0.07 -0.04 2.98 2.73 2gwpA13 TYR 27 HD2 0.03 -0.06 -0.24 -0.04 7.15 6.84 2gwpA13 TYR 27 HE2 0.01 0.03 -0.20 -0.04 6.85 6.64 2gwpA13 CYS 28 H -0.09 0.67 0.30 -0.55 8.50 8.84 2gwpA13 CYS 28 HA -0.19 0.26 1.02 -0.75 4.58 4.91 2gwpA13 CYS 28 HB2 -0.05 0.04 -0.10 -0.04 2.97 2.82 2gwpA13 CYS 28 HB3 -0.07 -0.10 -0.25 -0.04 2.97 2.51 2gwpA13 CYS 29 H -0.21 0.47 0.30 -0.55 8.50 8.51 2gwpA13 CYS 29 HA -0.49 0.20 0.98 -0.75 4.58 4.50 2gwpA13 CYS 29 HB2 -0.17 0.03 0.10 -0.04 2.97 2.88 2gwpA13 CYS 29 HB3 -0.21 0.08 0.00 -0.04 2.97 2.80 2gwpA13 PRO 30 HA -0.06 -0.06 0.34 -0.51 4.44 4.15 2gwpA13 PRO 30 HB2 0.00 0.06 -0.08 -0.04 2.28 2.22 2gwpA13 PRO 30 HB3 0.06 -0.05 0.02 -0.04 2.02 2.01 2gwpA13 PRO 30 HG2 -0.09 0.06 0.09 -0.04 2.03 2.06 2gwpA13 PRO 30 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2gwpA13 PRO 30 HD2 -0.39 0.27 0.29 -0.04 3.68 3.81 2gwpA13 PRO 30 HD3 -0.98 0.05 0.17 -0.04 3.65 2.85 2gwpA13 ARG 31 H -0.02 0.02 0.14 -0.55 8.46 8.05 2gwpA13 ARG 31 HA -0.02 0.04 0.45 -0.75 4.34 4.05 2gwpA13 ARG 31 HB2 -0.04 0.13 -0.14 -0.04 1.90 1.81 2gwpA13 ARG 31 HB3 -0.03 0.09 -0.06 -0.04 1.80 1.76 2gwpA13 ARG 31 HG2 -0.02 0.03 -0.09 -0.04 1.67 1.55 2gwpA13 ARG 31 HG3 -0.02 -0.04 0.09 -0.04 1.67 1.66 2gwpA13 ARG 31 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.11 2gwpA13 ARG 31 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.12 2gwpA13 ARG 32 H -0.01 0.57 0.32 -0.55 8.46 8.79 2gwpA13 ARG 32 HA -0.00 -0.05 0.33 -0.75 4.34 3.87 2gwpA13 ARG 32 HB2 -0.00 0.39 0.40 -0.04 1.90 2.65 2gwpA13 ARG 32 HB3 -0.00 -0.02 0.14 -0.04 1.80 1.88 2gwpA13 ARG 32 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 2gwpA13 ARG 32 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 2gwpA13 ARG 32 HD2 0.01 -0.00 -0.12 -0.04 3.22 3.07 2gwpA13 ARG 32 HD3 0.00 -0.24 -0.46 -0.04 3.22 2.48