============================================================================= 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 1.495 1.311 4.056 -99.200 -91.000 HIS 10 0.900 -7.684 -4.281 -1.326 -99.200 -91.000 PHE 25 1.000 1.858 -10.101 2.520 -99.200 -91.000 TYR 27 0.840 6.674 -0.302 -2.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA14 GLY 1 HA2 0.01 -0.05 0.13 -0.51 4.01 3.59 2gwpA14 GLY 1 HA3 0.01 -0.09 0.21 -0.51 4.01 3.63 2gwpA14 LEU 2 H 0.00 0.03 0.10 -0.55 8.37 7.95 2gwpA14 LEU 2 HA -0.00 0.10 0.54 -0.75 4.35 4.23 2gwpA14 LEU 2 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 2gwpA14 LEU 2 HB3 -0.01 0.04 0.06 -0.04 1.64 1.68 2gwpA14 LEU 2 HG -0.00 -0.06 0.06 -0.04 1.64 1.60 2gwpA14 LEU 2 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 2gwpA14 LEU 2 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 2gwpA14 LEU 3 H -0.01 0.27 0.28 -0.55 8.37 8.36 2gwpA14 LEU 3 HA 0.02 0.07 0.50 -0.75 4.35 4.18 2gwpA14 LEU 3 HB2 0.06 -0.06 0.17 -0.04 1.64 1.77 2gwpA14 LEU 3 HB3 0.04 0.18 -0.18 -0.04 1.64 1.64 2gwpA14 LEU 3 HG 0.08 0.00 -0.08 -0.04 1.64 1.60 2gwpA14 LEU 3 HD13 0.04 0.03 0.01 -0.04 0.93 0.97 2gwpA14 LEU 3 HD23 0.16 -0.00 -0.25 -0.04 0.89 0.76 2gwpA14 CYS 4 H 0.06 0.23 0.24 -0.55 8.50 8.48 2gwpA14 CYS 4 HA -0.23 0.13 1.03 -0.75 4.58 4.75 2gwpA14 CYS 4 HB2 0.15 -0.06 0.01 -0.04 2.97 3.02 2gwpA14 CYS 4 HB3 -0.26 0.13 0.07 -0.04 2.97 2.87 2gwpA14 TYR 5 H -0.32 0.78 0.42 -0.55 8.29 8.62 2gwpA14 TYR 5 HA 0.16 0.09 0.68 -0.75 4.56 4.74 2gwpA14 TYR 5 HB2 0.08 0.01 0.12 -0.04 3.06 3.23 2gwpA14 TYR 5 HB3 0.06 0.10 -0.11 -0.04 2.98 2.99 2gwpA14 TYR 5 HD2 0.04 0.07 -0.44 -0.04 7.15 6.78 2gwpA14 TYR 5 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.68 2gwpA14 CYS 6 H 0.30 0.14 0.17 -0.55 8.50 8.56 2gwpA14 CYS 6 HA 0.32 0.16 0.69 -0.75 4.58 4.99 2gwpA14 CYS 6 HB2 0.17 0.02 0.02 -0.04 2.97 3.14 2gwpA14 CYS 6 HB3 0.20 0.01 0.07 -0.04 2.97 3.21 2gwpA14 ARG 7 H 0.25 0.54 0.23 -0.55 8.46 8.93 2gwpA14 ARG 7 HA 0.10 0.08 0.71 -0.75 4.34 4.48 2gwpA14 ARG 7 HB2 0.33 0.02 -0.38 -0.04 1.90 1.83 2gwpA14 ARG 7 HB3 0.14 -0.05 -0.16 -0.04 1.80 1.70 2gwpA14 ARG 7 HG2 0.05 0.23 -0.06 -0.04 1.67 1.85 2gwpA14 ARG 7 HG3 0.04 -0.04 0.08 -0.04 1.67 1.71 2gwpA14 ARG 7 HD2 0.33 -0.06 -0.08 -0.04 3.22 3.37 2gwpA14 ARG 7 HD3 0.12 -0.01 -0.04 -0.04 3.22 3.25 2gwpA14 LYS 8 H -0.24 0.15 0.13 -0.55 8.42 7.90 2gwpA14 LYS 8 HA -0.80 0.07 0.69 -0.75 4.32 3.53 2gwpA14 LYS 8 HB2 -0.74 0.09 0.08 -0.04 1.87 1.27 2gwpA14 LYS 8 HB3 -1.77 -0.03 0.08 -0.04 1.79 0.03 2gwpA14 LYS 8 HG2 -0.24 -0.05 0.14 -0.04 1.46 1.27 2gwpA14 LYS 8 HG3 -0.22 0.03 -0.04 -0.04 1.46 1.19 2gwpA14 LYS 8 HD2 -0.18 0.03 -0.00 -0.04 1.69 1.49 2gwpA14 LYS 8 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.50 2gwpA14 LYS 8 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 2gwpA14 LYS 8 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 2gwpA14 GLY 9 H -0.21 0.82 0.37 -0.55 8.43 8.86 2gwpA14 GLY 9 HA2 -0.13 -0.01 0.45 -0.51 4.01 3.81 2gwpA14 GLY 9 HA3 -0.14 0.11 0.63 -0.51 4.01 4.11 2gwpA14 HIS 10 H 0.13 0.61 -0.25 -0.55 8.41 8.35 2gwpA14 HIS 10 HA 0.00 -0.03 0.24 -0.75 4.63 4.09 2gwpA14 HIS 10 HB2 -0.00 -0.13 0.11 -0.04 3.26 3.20 2gwpA14 HIS 10 HB3 -0.01 0.21 0.14 -0.04 3.20 3.50 2gwpA14 HIS 10 HD2 -0.02 0.01 -0.09 -0.04 6.97 6.82 2gwpA14 HIS 10 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.60 2gwpA14 CYS 11 H 0.04 0.06 0.02 -0.55 8.50 8.08 2gwpA14 CYS 11 HA 0.04 0.06 0.29 -0.75 4.58 4.21 2gwpA14 CYS 11 HB2 -0.09 0.08 -0.13 -0.04 2.97 2.79 2gwpA14 CYS 11 HB3 -0.06 -0.08 -0.03 -0.04 2.97 2.76 2gwpA14 LYS 12 H 0.02 0.04 0.09 -0.55 8.42 8.01 2gwpA14 LYS 12 HA -0.07 0.19 0.52 -0.75 4.32 4.20 2gwpA14 LYS 12 HB2 0.08 0.05 0.06 -0.04 1.87 2.01 2gwpA14 LYS 12 HB3 0.04 -0.04 -0.03 -0.04 1.79 1.72 2gwpA14 LYS 12 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.37 2gwpA14 LYS 12 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 2gwpA14 LYS 12 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2gwpA14 LYS 12 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 2gwpA14 LYS 12 HE2 0.01 0.08 -0.16 -0.04 2.99 2.88 2gwpA14 LYS 12 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2gwpA14 ARG 13 H -0.05 0.17 0.09 -0.55 8.46 8.11 2gwpA14 ARG 13 HA -0.08 0.09 0.46 -0.75 4.34 4.05 2gwpA14 ARG 13 HB2 -0.05 0.02 0.13 -0.04 1.90 1.96 2gwpA14 ARG 13 HB3 -0.03 -0.01 0.23 -0.04 1.80 1.95 2gwpA14 ARG 13 HG2 -0.02 -0.00 0.04 -0.04 1.67 1.65 2gwpA14 ARG 13 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.57 2gwpA14 ARG 13 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 2gwpA14 ARG 13 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.14 2gwpA14 GLY 14 H -0.05 0.38 0.36 -0.55 8.43 8.57 2gwpA14 GLY 14 HA2 -0.03 0.01 0.33 -0.51 4.01 3.82 2gwpA14 GLY 14 HA3 -0.02 0.16 0.66 -0.51 4.01 4.30 2gwpA14 ASP 15 H -0.04 0.38 0.05 -0.55 8.40 8.24 2gwpA14 ASP 15 HA -0.06 -0.07 0.60 -0.75 4.63 4.34 2gwpA14 ASP 15 HB2 -0.06 0.02 0.08 -0.04 2.71 2.71 2gwpA14 ASP 15 HB3 -0.12 -0.06 0.06 -0.04 2.70 2.53 2gwpA14 ARG 16 H -0.13 0.42 0.25 -0.55 8.46 8.45 2gwpA14 ARG 16 HA -0.07 0.11 0.85 -0.75 4.34 4.47 2gwpA14 ARG 16 HB2 -0.07 0.06 -0.07 -0.04 1.90 1.78 2gwpA14 ARG 16 HB3 -0.10 0.05 0.11 -0.04 1.80 1.81 2gwpA14 ARG 16 HG2 -0.08 0.15 -0.24 -0.04 1.67 1.46 2gwpA14 ARG 16 HG3 -0.06 -0.03 0.06 -0.04 1.67 1.60 2gwpA14 ARG 16 HD2 -0.07 -0.01 -0.04 -0.04 3.22 3.05 2gwpA14 ARG 16 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.11 2gwpA14 VAL 17 H -0.06 0.15 0.13 -0.55 8.24 7.91 2gwpA14 VAL 17 HA -0.09 0.03 0.66 -0.75 4.13 3.97 2gwpA14 VAL 17 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 2gwpA14 VAL 17 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 2gwpA14 VAL 17 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.89 2gwpA14 ARG 18 H -0.12 0.58 0.51 -0.55 8.46 8.87 2gwpA14 ARG 18 HA -0.08 0.18 0.92 -0.75 4.34 4.61 2gwpA14 ARG 18 HB2 -0.60 0.07 -0.11 -0.04 1.90 1.21 2gwpA14 ARG 18 HB3 -0.10 -0.04 -0.09 -0.04 1.80 1.54 2gwpA14 ARG 18 HG2 -0.29 0.04 -0.28 -0.04 1.67 1.10 2gwpA14 ARG 18 HG3 -0.60 -0.02 -0.19 -0.04 1.67 0.83 2gwpA14 ARG 18 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.07 2gwpA14 ARG 18 HD3 -0.09 0.06 0.02 -0.04 3.22 3.16 2gwpA14 GLY 19 H 0.04 0.44 0.38 -0.55 8.43 8.74 2gwpA14 GLY 19 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 2gwpA14 GLY 19 HA3 0.12 0.10 0.51 -0.51 4.01 4.24 2gwpA14 THR 20 H 0.08 0.19 0.20 -0.55 8.28 8.20 2gwpA14 THR 20 HA 0.10 0.12 0.92 -0.75 4.39 4.77 2gwpA14 THR 20 HB 0.06 0.04 0.04 -0.04 4.32 4.42 2gwpA14 THR 20 HG23 0.05 0.01 0.01 -0.04 1.22 1.26 2gwpA14 CYS 21 H 0.13 0.69 0.34 -0.55 8.50 9.12 2gwpA14 CYS 21 HA 0.03 0.23 0.85 -0.75 4.58 4.94 2gwpA14 CYS 21 HB2 0.20 -0.00 -0.56 -0.04 2.97 2.56 2gwpA14 CYS 21 HB3 0.25 -0.12 -0.52 -0.04 2.97 2.54 2gwpA14 GLY 22 H 0.15 0.37 0.22 -0.55 8.43 8.62 2gwpA14 GLY 22 HA2 -0.01 0.16 0.40 -0.51 4.01 4.05 2gwpA14 GLY 22 HA3 -0.09 0.06 0.33 -0.51 4.01 3.79 2gwpA14 ILE 23 H -0.05 0.20 0.10 -0.55 8.25 7.94 2gwpA14 ILE 23 HA 0.07 0.05 0.47 -0.75 4.18 4.02 2gwpA14 ILE 23 HB 0.07 0.05 0.08 -0.04 1.89 2.05 2gwpA14 ILE 23 HG12 0.05 -0.01 0.16 -0.04 1.49 1.65 2gwpA14 ILE 23 HG13 0.01 0.05 0.07 -0.04 1.21 1.30 2gwpA14 ILE 23 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 2gwpA14 ILE 23 HD13 -0.13 -0.02 0.09 -0.04 0.88 0.78 2gwpA14 ARG 24 H 0.12 0.26 0.42 -0.55 8.46 8.71 2gwpA14 ARG 24 HA 0.08 0.06 0.36 -0.75 4.34 4.08 2gwpA14 ARG 24 HB2 0.14 0.27 0.15 -0.04 1.90 2.41 2gwpA14 ARG 24 HB3 0.00 -0.05 0.29 -0.04 1.80 2.00 2gwpA14 ARG 24 HG2 0.07 -0.07 -0.18 -0.04 1.67 1.45 2gwpA14 ARG 24 HG3 0.03 0.02 -0.00 -0.04 1.67 1.68 2gwpA14 ARG 24 HD2 0.04 -0.01 0.10 -0.04 3.22 3.31 2gwpA14 ARG 24 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2gwpA14 PHE 25 H 0.29 0.47 -0.24 -0.55 8.34 8.32 2gwpA14 PHE 25 HA 0.05 0.20 0.89 -0.75 4.62 5.01 2gwpA14 PHE 25 HB2 0.04 -0.17 -0.19 -0.04 3.15 2.78 2gwpA14 PHE 25 HB3 0.06 0.02 -0.25 -0.04 3.06 2.85 2gwpA14 PHE 25 HD2 0.04 0.04 -0.55 -0.04 7.28 6.76 2gwpA14 PHE 25 HE2 0.02 0.06 -0.07 -0.04 7.38 7.35 2gwpA14 PHE 25 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2gwpA14 LEU 26 H 0.13 0.92 0.24 -0.55 8.37 9.12 2gwpA14 LEU 26 HA 0.14 0.04 1.16 -0.75 4.35 4.94 2gwpA14 LEU 26 HB2 0.09 0.00 -0.05 -0.04 1.64 1.64 2gwpA14 LEU 26 HB3 0.08 0.08 0.00 -0.04 1.64 1.77 2gwpA14 LEU 26 HG 0.08 -0.06 -0.37 -0.04 1.64 1.25 2gwpA14 LEU 26 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.94 2gwpA14 LEU 26 HD23 0.07 0.07 -0.01 -0.04 0.89 0.99 2gwpA14 TYR 27 H 0.19 0.72 0.13 -0.55 8.29 8.79 2gwpA14 TYR 27 HA 0.06 0.15 0.74 -0.75 4.56 4.75 2gwpA14 TYR 27 HB2 0.04 0.08 -0.29 -0.04 3.06 2.84 2gwpA14 TYR 27 HB3 0.02 -0.13 -0.12 -0.04 2.98 2.71 2gwpA14 TYR 27 HD2 0.02 -0.01 -0.18 -0.04 7.15 6.93 2gwpA14 TYR 27 HE2 -0.00 -0.00 -0.17 -0.04 6.85 6.64 2gwpA14 CYS 28 H -0.04 0.68 0.35 -0.55 8.50 8.95 2gwpA14 CYS 28 HA -0.29 0.15 1.03 -0.75 4.58 4.71 2gwpA14 CYS 28 HB2 -0.19 0.03 -0.07 -0.04 2.97 2.70 2gwpA14 CYS 28 HB3 -0.17 -0.03 -0.02 -0.04 2.97 2.72 2gwpA14 CYS 29 H -0.28 0.57 0.34 -0.55 8.50 8.58 2gwpA14 CYS 29 HA -0.43 0.11 1.06 -0.75 4.58 4.56 2gwpA14 CYS 29 HB2 -0.19 -0.02 0.10 -0.04 2.97 2.82 2gwpA14 CYS 29 HB3 -0.18 0.23 0.15 -0.04 2.97 3.14 2gwpA14 PRO 30 HA -0.07 -0.10 0.42 -0.51 4.44 4.18 2gwpA14 PRO 30 HB2 0.01 0.07 -0.08 -0.04 2.28 2.25 2gwpA14 PRO 30 HB3 0.10 -0.01 0.05 -0.04 2.02 2.12 2gwpA14 PRO 30 HG2 -0.03 0.07 0.13 -0.04 2.03 2.16 2gwpA14 PRO 30 HG3 0.10 0.03 -0.00 -0.04 2.03 2.11 2gwpA14 PRO 30 HD2 -0.23 0.52 0.38 -0.04 3.68 4.31 2gwpA14 PRO 30 HD3 -0.70 0.03 0.08 -0.04 3.65 3.03 2gwpA14 ARG 31 H -0.03 -0.05 0.12 -0.55 8.46 7.95 2gwpA14 ARG 31 HA -0.03 0.16 0.84 -0.75 4.34 4.56 2gwpA14 ARG 31 HB2 -0.06 -0.01 -0.11 -0.04 1.90 1.69 2gwpA14 ARG 31 HB3 -0.04 0.40 0.25 -0.04 1.80 2.36 2gwpA14 ARG 31 HG2 -0.03 -0.01 -0.14 -0.04 1.67 1.46 2gwpA14 ARG 31 HG3 -0.03 -0.06 0.07 -0.04 1.67 1.61 2gwpA14 ARG 31 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.06 2gwpA14 ARG 31 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.05 2gwpA14 ARG 32 H -0.02 0.03 -0.12 -0.55 8.46 7.80 2gwpA14 ARG 32 HA -0.00 0.16 0.34 -0.75 4.34 4.08 2gwpA14 ARG 32 HB2 -0.02 0.10 -0.19 -0.04 1.90 1.75 2gwpA14 ARG 32 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.85 2gwpA14 ARG 32 HG2 -0.01 0.15 0.09 -0.04 1.67 1.86 2gwpA14 ARG 32 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.62 2gwpA14 ARG 32 HD2 -0.00 0.02 0.09 -0.04 3.22 3.29 2gwpA14 ARG 32 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.20