============================================================================= 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 1.494 1.137 4.129 -99.200 -91.000 HIS 10 0.900 -7.647 -4.135 -1.246 -99.200 -91.000 PHE 25 1.000 1.893 -10.026 2.575 -99.200 -91.000 TYR 27 0.840 6.795 -0.527 -2.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA1 GLY 1 HA2 -0.00 -0.21 0.18 -0.51 4.01 3.47 2gwpA1 GLY 1 HA3 0.00 -0.04 0.09 -0.51 4.01 3.56 2gwpA1 LEU 2 H -0.01 0.03 0.08 -0.55 8.37 7.93 2gwpA1 LEU 2 HA -0.03 0.13 0.44 -0.75 4.35 4.14 2gwpA1 LEU 2 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 2gwpA1 LEU 2 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 2gwpA1 LEU 2 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 2gwpA1 LEU 2 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 2gwpA1 LEU 2 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 2gwpA1 LEU 3 H 0.00 -0.03 -0.11 -0.55 8.37 7.69 2gwpA1 LEU 3 HA 0.02 0.01 0.49 -0.75 4.35 4.11 2gwpA1 LEU 3 HB2 0.03 -0.06 0.08 -0.04 1.64 1.65 2gwpA1 LEU 3 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 2gwpA1 LEU 3 HG 0.09 0.15 -0.26 -0.04 1.64 1.58 2gwpA1 LEU 3 HD13 0.07 -0.03 0.05 -0.04 0.93 0.98 2gwpA1 LEU 3 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 2gwpA1 CYS 4 H -0.00 0.06 0.22 -0.55 8.50 8.23 2gwpA1 CYS 4 HA -0.29 0.17 0.89 -0.75 4.58 4.59 2gwpA1 CYS 4 HB2 -0.41 -0.10 -0.01 -0.04 2.97 2.41 2gwpA1 CYS 4 HB3 -0.76 0.09 -0.23 -0.04 2.97 2.02 2gwpA1 TYR 5 H -0.55 0.72 0.45 -0.55 8.29 8.35 2gwpA1 TYR 5 HA 0.18 0.14 0.92 -0.75 4.56 5.05 2gwpA1 TYR 5 HB2 0.08 -0.02 0.12 -0.04 3.06 3.19 2gwpA1 TYR 5 HB3 0.05 0.04 -0.12 -0.04 2.98 2.90 2gwpA1 TYR 5 HD2 0.03 0.05 -0.40 -0.04 7.15 6.79 2gwpA1 TYR 5 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 2gwpA1 CYS 6 H 0.35 0.13 0.17 -0.55 8.50 8.60 2gwpA1 CYS 6 HA 0.37 0.19 0.74 -0.75 4.58 5.12 2gwpA1 CYS 6 HB2 0.22 0.02 0.00 -0.04 2.97 3.17 2gwpA1 CYS 6 HB3 0.22 -0.00 0.07 -0.04 2.97 3.22 2gwpA1 ARG 7 H 0.26 0.57 0.25 -0.55 8.46 9.00 2gwpA1 ARG 7 HA 0.10 0.07 0.71 -0.75 4.34 4.47 2gwpA1 ARG 7 HB2 0.33 0.03 -0.31 -0.04 1.90 1.90 2gwpA1 ARG 7 HB3 0.16 -0.01 -0.11 -0.04 1.80 1.80 2gwpA1 ARG 7 HG2 0.02 0.22 -0.05 -0.04 1.67 1.82 2gwpA1 ARG 7 HG3 0.02 -0.06 0.09 -0.04 1.67 1.68 2gwpA1 ARG 7 HD2 0.21 -0.09 -0.06 -0.04 3.22 3.23 2gwpA1 ARG 7 HD3 0.11 0.20 -0.04 -0.04 3.22 3.45 2gwpA1 LYS 8 H -0.31 0.13 0.15 -0.55 8.42 7.84 2gwpA1 LYS 8 HA -0.82 0.12 0.73 -0.75 4.32 3.60 2gwpA1 LYS 8 HB2 -0.68 0.08 0.12 -0.04 1.87 1.35 2gwpA1 LYS 8 HB3 -1.98 -0.03 0.09 -0.04 1.79 -0.17 2gwpA1 LYS 8 HG2 -0.27 -0.05 0.14 -0.04 1.46 1.23 2gwpA1 LYS 8 HG3 -0.23 0.02 -0.05 -0.04 1.46 1.16 2gwpA1 LYS 8 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.51 2gwpA1 LYS 8 HD3 -0.10 -0.00 0.01 -0.04 1.68 1.55 2gwpA1 LYS 8 HE2 -0.12 -0.00 -0.02 -0.04 2.99 2.80 2gwpA1 LYS 8 HE3 -0.21 0.04 0.01 -0.04 2.99 2.79 2gwpA1 GLY 9 H -0.21 0.79 0.32 -0.55 8.43 8.78 2gwpA1 GLY 9 HA2 -0.13 -0.02 0.44 -0.51 4.01 3.78 2gwpA1 GLY 9 HA3 -0.14 0.11 0.61 -0.51 4.01 4.08 2gwpA1 HIS 10 H 0.11 0.64 -0.18 -0.55 8.41 8.43 2gwpA1 HIS 10 HA 0.00 -0.03 0.23 -0.75 4.63 4.08 2gwpA1 HIS 10 HB2 -0.00 -0.14 0.12 -0.04 3.26 3.20 2gwpA1 HIS 10 HB3 -0.01 0.21 0.12 -0.04 3.20 3.48 2gwpA1 HIS 10 HD2 -0.02 0.00 -0.14 -0.04 6.97 6.77 2gwpA1 HIS 10 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 2gwpA1 CYS 11 H 0.02 0.07 0.02 -0.55 8.50 8.06 2gwpA1 CYS 11 HA 0.01 0.07 0.29 -0.75 4.58 4.20 2gwpA1 CYS 11 HB2 -0.11 0.08 -0.13 -0.04 2.97 2.77 2gwpA1 CYS 11 HB3 -0.09 -0.07 -0.06 -0.04 2.97 2.71 2gwpA1 LYS 12 H -0.01 0.06 0.07 -0.55 8.42 7.99 2gwpA1 LYS 12 HA -0.04 0.16 0.44 -0.75 4.32 4.12 2gwpA1 LYS 12 HB2 0.11 0.06 0.08 -0.04 1.87 2.07 2gwpA1 LYS 12 HB3 0.01 -0.09 -0.04 -0.04 1.79 1.62 2gwpA1 LYS 12 HG2 -0.00 -0.10 0.05 -0.04 1.46 1.36 2gwpA1 LYS 12 HG3 0.03 0.05 0.02 -0.04 1.46 1.53 2gwpA1 LYS 12 HD2 0.01 0.03 -0.17 -0.04 1.69 1.51 2gwpA1 LYS 12 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 2gwpA1 LYS 12 HE2 0.07 -0.09 -0.04 -0.04 2.99 2.89 2gwpA1 LYS 12 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2gwpA1 ARG 13 H -0.05 0.16 0.09 -0.55 8.46 8.11 2gwpA1 ARG 13 HA -0.10 0.12 0.45 -0.75 4.34 4.06 2gwpA1 ARG 13 HB2 -0.05 0.03 0.13 -0.04 1.90 1.97 2gwpA1 ARG 13 HB3 -0.03 -0.01 0.23 -0.04 1.80 1.95 2gwpA1 ARG 13 HG2 -0.03 0.03 -0.01 -0.04 1.67 1.62 2gwpA1 ARG 13 HG3 -0.04 0.02 0.02 -0.04 1.67 1.63 2gwpA1 ARG 13 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2gwpA1 ARG 13 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 2gwpA1 GLY 14 H -0.07 0.50 0.33 -0.55 8.43 8.65 2gwpA1 GLY 14 HA2 -0.04 0.03 0.32 -0.51 4.01 3.82 2gwpA1 GLY 14 HA3 -0.03 0.10 0.65 -0.51 4.01 4.23 2gwpA1 ASP 15 H -0.06 0.27 -0.02 -0.55 8.40 8.04 2gwpA1 ASP 15 HA -0.07 0.13 0.49 -0.75 4.63 4.43 2gwpA1 ASP 15 HB2 -0.08 -0.07 0.07 -0.04 2.71 2.59 2gwpA1 ASP 15 HB3 -0.15 0.04 0.05 -0.04 2.70 2.60 2gwpA1 ARG 16 H -0.14 0.58 0.26 -0.55 8.46 8.60 2gwpA1 ARG 16 HA -0.07 0.14 0.96 -0.75 4.34 4.61 2gwpA1 ARG 16 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.88 2gwpA1 ARG 16 HB3 -0.07 0.02 0.05 -0.04 1.80 1.77 2gwpA1 ARG 16 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.48 2gwpA1 ARG 16 HG3 -0.07 0.03 -0.18 -0.04 1.67 1.40 2gwpA1 ARG 16 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.10 2gwpA1 ARG 16 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 2gwpA1 VAL 17 H -0.06 0.17 0.13 -0.55 8.24 7.93 2gwpA1 VAL 17 HA -0.08 0.04 0.68 -0.75 4.13 4.02 2gwpA1 VAL 17 HB -0.03 -0.05 0.06 -0.04 2.12 2.07 2gwpA1 VAL 17 HG13 -0.02 0.01 0.04 -0.04 0.97 0.97 2gwpA1 VAL 17 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 2gwpA1 ARG 18 H -0.05 0.62 0.52 -0.55 8.46 9.00 2gwpA1 ARG 18 HA -0.01 0.18 0.91 -0.75 4.34 4.66 2gwpA1 ARG 18 HB2 -0.08 0.05 -0.06 -0.04 1.90 1.77 2gwpA1 ARG 18 HB3 0.12 -0.04 -0.05 -0.04 1.80 1.79 2gwpA1 ARG 18 HG2 -0.24 0.01 -0.22 -0.04 1.67 1.18 2gwpA1 ARG 18 HG3 -0.34 -0.02 -0.16 -0.04 1.67 1.11 2gwpA1 ARG 18 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2gwpA1 ARG 18 HD3 -0.05 0.09 -0.06 -0.04 3.22 3.15 2gwpA1 GLY 19 H 0.08 0.44 0.36 -0.55 8.43 8.77 2gwpA1 GLY 19 HA2 0.06 0.06 0.33 -0.51 4.01 3.94 2gwpA1 GLY 19 HA3 0.09 0.10 0.54 -0.51 4.01 4.23 2gwpA1 THR 20 H 0.07 0.19 0.19 -0.55 8.28 8.18 2gwpA1 THR 20 HA 0.10 0.12 0.95 -0.75 4.39 4.80 2gwpA1 THR 20 HB 0.06 0.05 0.04 -0.04 4.32 4.43 2gwpA1 THR 20 HG23 0.05 0.00 0.00 -0.04 1.22 1.24 2gwpA1 CYS 21 H 0.13 0.71 0.32 -0.55 8.50 9.12 2gwpA1 CYS 21 HA 0.02 0.22 0.82 -0.75 4.58 4.88 2gwpA1 CYS 21 HB2 0.22 0.00 -0.54 -0.04 2.97 2.60 2gwpA1 CYS 21 HB3 0.26 -0.11 -0.49 -0.04 2.97 2.58 2gwpA1 GLY 22 H 0.15 0.38 0.20 -0.55 8.43 8.61 2gwpA1 GLY 22 HA2 -0.00 0.15 0.39 -0.51 4.01 4.04 2gwpA1 GLY 22 HA3 -0.08 0.06 0.31 -0.51 4.01 3.79 2gwpA1 ILE 23 H -0.03 0.19 0.10 -0.55 8.25 7.96 2gwpA1 ILE 23 HA 0.07 0.04 0.49 -0.75 4.18 4.02 2gwpA1 ILE 23 HB 0.06 0.02 0.19 -0.04 1.89 2.12 2gwpA1 ILE 23 HG12 0.01 0.03 0.06 -0.04 1.49 1.55 2gwpA1 ILE 23 HG13 -0.02 -0.05 0.14 -0.04 1.21 1.24 2gwpA1 ILE 23 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 2gwpA1 ILE 23 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 2gwpA1 ARG 24 H 0.11 0.21 0.36 -0.55 8.46 8.60 2gwpA1 ARG 24 HA 0.07 0.06 0.36 -0.75 4.34 4.07 2gwpA1 ARG 24 HB2 0.16 0.24 0.12 -0.04 1.90 2.38 2gwpA1 ARG 24 HB3 0.00 -0.06 0.28 -0.04 1.80 1.98 2gwpA1 ARG 24 HG2 0.07 -0.08 -0.19 -0.04 1.67 1.43 2gwpA1 ARG 24 HG3 0.04 0.02 -0.01 -0.04 1.67 1.68 2gwpA1 ARG 24 HD2 0.04 -0.00 0.10 -0.04 3.22 3.32 2gwpA1 ARG 24 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2gwpA1 PHE 25 H 0.28 0.50 -0.25 -0.55 8.34 8.32 2gwpA1 PHE 25 HA 0.06 0.22 0.86 -0.75 4.62 5.00 2gwpA1 PHE 25 HB2 0.04 -0.16 -0.22 -0.04 3.15 2.77 2gwpA1 PHE 25 HB3 0.07 0.02 -0.26 -0.04 3.06 2.85 2gwpA1 PHE 25 HD2 0.04 0.07 -0.52 -0.04 7.28 6.83 2gwpA1 PHE 25 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 2gwpA1 PHE 25 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 2gwpA1 LEU 26 H 0.14 0.93 0.24 -0.55 8.37 9.13 2gwpA1 LEU 26 HA 0.14 0.02 1.14 -0.75 4.35 4.90 2gwpA1 LEU 26 HB2 0.10 -0.01 -0.07 -0.04 1.64 1.62 2gwpA1 LEU 26 HB3 0.09 0.10 0.00 -0.04 1.64 1.78 2gwpA1 LEU 26 HG 0.08 0.01 -0.05 -0.04 1.64 1.63 2gwpA1 LEU 26 HD13 0.07 -0.04 -0.47 -0.04 0.93 0.45 2gwpA1 LEU 26 HD23 0.07 0.00 -0.02 -0.04 0.89 0.91 2gwpA1 TYR 27 H 0.19 0.72 0.11 -0.55 8.29 8.77 2gwpA1 TYR 27 HA 0.06 0.21 0.82 -0.75 4.56 4.89 2gwpA1 TYR 27 HB2 0.04 0.04 -0.31 -0.04 3.06 2.79 2gwpA1 TYR 27 HB3 0.02 -0.13 -0.08 -0.04 2.98 2.75 2gwpA1 TYR 27 HD2 0.03 -0.04 -0.26 -0.04 7.15 6.84 2gwpA1 TYR 27 HE2 0.02 0.03 -0.24 -0.04 6.85 6.61 2gwpA1 CYS 28 H -0.21 0.76 0.35 -0.55 8.50 8.85 2gwpA1 CYS 28 HA -0.27 0.14 0.96 -0.75 4.58 4.65 2gwpA1 CYS 28 HB2 -0.24 -0.02 -0.11 -0.04 2.97 2.55 2gwpA1 CYS 28 HB3 -0.17 0.05 -0.13 -0.04 2.97 2.68 2gwpA1 CYS 29 H -0.28 0.72 0.35 -0.55 8.50 8.75 2gwpA1 CYS 29 HA -0.45 0.13 1.07 -0.75 4.58 4.57 2gwpA1 CYS 29 HB2 -0.17 -0.03 0.07 -0.04 2.97 2.79 2gwpA1 CYS 29 HB3 -0.18 0.30 -0.06 -0.04 2.97 2.98 2gwpA1 PRO 30 HA -0.07 -0.20 0.38 -0.51 4.44 4.04 2gwpA1 PRO 30 HB2 0.04 0.27 -0.10 -0.04 2.28 2.44 2gwpA1 PRO 30 HB3 0.20 -0.12 0.07 -0.04 2.02 2.13 2gwpA1 PRO 30 HG2 -0.02 0.22 0.06 -0.04 2.03 2.25 2gwpA1 PRO 30 HG3 0.13 -0.07 0.06 -0.04 2.03 2.11 2gwpA1 PRO 30 HD2 -0.24 0.34 0.28 -0.04 3.68 4.02 2gwpA1 PRO 30 HD3 -0.73 -0.03 0.20 -0.04 3.65 3.04 2gwpA1 ARG 31 H -0.03 -0.06 0.07 -0.55 8.46 7.89 2gwpA1 ARG 31 HA -0.04 0.12 0.39 -0.75 4.34 4.05 2gwpA1 ARG 31 HB2 -0.03 0.22 -0.14 -0.04 1.90 1.91 2gwpA1 ARG 31 HB3 -0.01 -0.17 0.05 -0.04 1.80 1.62 2gwpA1 ARG 31 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 2gwpA1 ARG 31 HG3 -0.01 -0.02 -0.32 -0.04 1.67 1.27 2gwpA1 ARG 31 HD2 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2gwpA1 ARG 31 HD3 -0.03 0.04 0.07 -0.04 3.22 3.26 2gwpA1 ARG 32 H 0.00 -0.07 -0.15 -0.55 8.46 7.70 2gwpA1 ARG 32 HA -0.00 0.14 0.33 -0.75 4.34 4.05 2gwpA1 ARG 32 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 2gwpA1 ARG 32 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2gwpA1 ARG 32 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2gwpA1 ARG 32 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 2gwpA1 ARG 32 HD2 -0.00 0.09 0.04 -0.04 3.22 3.31 2gwpA1 ARG 32 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.15