============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 41.917 33.370 87.099 -99.200 -91.000 TYR 7 0.840 38.452 28.964 78.214 -99.200 -91.000 HIS 12 0.900 30.550 36.816 89.231 -99.200 -91.000 TYR 21 0.840 15.055 52.583 96.322 -99.200 -91.000 TRP 36 1.040 17.117 33.704 93.220 -99.200 -91.000 TRP6 36 1.020 15.868 31.787 93.806 -99.200 -91.000 TYR 64 0.840 24.283 45.927 74.187 -99.200 -91.000 TYR 70 0.840 21.814 44.106 87.248 -99.200 -91.000 TYR 72 0.840 18.037 38.130 97.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wb1H1 ILE 9 HA 0.01 -0.12 0.20 -0.75 4.18 3.52 2wb1H1 ILE 9 HB -0.00 0.01 0.07 -0.04 1.89 1.92 2wb1H1 ILE 9 HG12 -0.00 -0.00 0.04 -0.04 1.49 1.48 2wb1H1 ILE 9 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 2wb1H1 ILE 9 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.83 2wb1H1 ILE 9 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2wb1H1 ASP 10 H 0.02 0.05 0.05 -0.55 8.40 7.97 2wb1H1 ASP 10 HA 0.04 0.03 0.40 -0.75 4.63 4.35 2wb1H1 ASP 10 HB2 0.03 -0.03 -0.05 -0.04 2.71 2.62 2wb1H1 ASP 10 HB3 0.04 0.09 -0.03 -0.04 2.70 2.77 2wb1H1 PRO 11 HA 0.17 0.23 0.78 -0.51 4.44 5.12 2wb1H1 PRO 11 HB2 0.01 -0.07 0.14 -0.04 2.28 2.32 2wb1H1 PRO 11 HB3 0.04 0.05 0.01 -0.04 2.02 2.07 2wb1H1 PRO 11 HG2 -0.01 0.23 -0.01 -0.04 2.03 2.19 2wb1H1 PRO 11 HG3 0.01 0.02 -0.01 -0.04 2.03 2.02 2wb1H1 PRO 11 HD2 0.01 0.09 0.04 -0.04 3.68 3.78 2wb1H1 PRO 11 HD3 0.02 0.01 0.16 -0.04 3.65 3.80 2wb1H1 ARG 12 H 0.18 0.17 -0.30 -0.55 8.46 7.96 2wb1H1 ARG 12 HA -0.12 0.20 0.73 -0.75 4.34 4.39 2wb1H1 ARG 12 HB2 -0.09 0.05 -0.00 -0.04 1.90 1.81 2wb1H1 ARG 12 HB3 -0.16 -0.21 0.16 -0.04 1.80 1.55 2wb1H1 ARG 12 HG2 0.00 -0.04 -0.17 -0.04 1.67 1.42 2wb1H1 ARG 12 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.61 2wb1H1 ARG 12 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 2wb1H1 ARG 12 HD3 -0.06 0.06 -0.03 -0.04 3.22 3.14 2wb1H1 ILE 13 H -0.25 0.09 0.04 -0.55 8.25 7.58 2wb1H1 ILE 13 HA -0.14 0.31 0.30 -0.75 4.18 3.89 2wb1H1 ILE 13 HB -0.08 -0.01 0.10 -0.04 1.89 1.87 2wb1H1 ILE 13 HG12 -0.02 -0.04 0.00 -0.04 1.49 1.40 2wb1H1 ILE 13 HG13 -0.02 -0.05 -0.18 -0.04 1.21 0.92 2wb1H1 ILE 13 HG23 -0.08 -0.01 0.10 -0.04 0.93 0.90 2wb1H1 ILE 13 HD13 -0.02 0.06 -0.07 -0.04 0.88 0.81 2wb1H1 HIS 14 H -0.06 0.14 0.20 -0.55 8.41 8.14 2wb1H1 HIS 14 HA 0.06 0.13 0.90 -0.75 4.63 4.96 2wb1H1 HIS 14 HB2 0.05 -0.01 0.19 -0.04 3.26 3.45 2wb1H1 HIS 14 HB3 0.05 -0.03 0.06 -0.04 3.20 3.24 2wb1H1 HIS 14 HD2 0.02 0.00 -0.01 -0.04 6.97 6.93 2wb1H1 HIS 14 HE1 0.02 -0.03 -0.14 -0.04 7.75 7.55 2wb1H1 TYR 15 H 0.19 0.22 -0.05 -0.55 8.29 8.10 2wb1H1 TYR 15 HA 0.03 0.03 0.37 -0.75 4.56 4.24 2wb1H1 TYR 15 HB2 0.04 -0.02 -0.05 -0.04 3.06 2.99 2wb1H1 TYR 15 HB3 0.05 0.21 0.49 -0.04 2.98 3.69 2wb1H1 TYR 15 HD2 0.02 0.00 0.04 -0.04 7.15 7.18 2wb1H1 TYR 15 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2wb1H1 LEU 16 H 0.04 0.37 -0.17 -0.55 8.37 8.07 2wb1H1 LEU 16 HA -0.26 0.19 0.45 -0.75 4.35 3.98 2wb1H1 LEU 16 HB2 -0.06 0.02 0.00 -0.04 1.64 1.56 2wb1H1 LEU 16 HB3 -0.17 -0.01 0.00 -0.04 1.64 1.43 2wb1H1 LEU 16 HG -0.78 -0.06 -0.10 -0.04 1.64 0.67 2wb1H1 LEU 16 HD13 0.14 0.05 0.10 -0.04 0.93 1.17 2wb1H1 LEU 16 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 2wb1H1 VAL 17 H -0.00 0.02 -0.06 -0.55 8.24 7.66 2wb1H1 VAL 17 HA 0.02 0.15 0.37 -0.75 4.13 3.91 2wb1H1 VAL 17 HB 0.02 -0.04 0.02 -0.04 2.12 2.07 2wb1H1 VAL 17 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 2wb1H1 VAL 17 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2wb1H1 PRO 18 HA -0.01 0.07 0.48 -0.51 4.44 4.47 2wb1H1 PRO 18 HB2 -0.07 0.14 -0.17 -0.04 2.28 2.14 2wb1H1 PRO 18 HB3 -0.04 -0.03 0.11 -0.04 2.02 2.02 2wb1H1 PRO 18 HG2 -0.07 -0.02 -0.13 -0.04 2.03 1.77 2wb1H1 PRO 18 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.98 2wb1H1 PRO 18 HD2 0.12 0.02 0.15 -0.04 3.68 3.93 2wb1H1 PRO 18 HD3 0.00 0.32 0.27 -0.04 3.65 4.20 2wb1H1 LYS 19 H -0.01 0.22 0.19 -0.55 8.42 8.28 2wb1H1 LYS 19 HA 0.10 0.04 0.52 -0.75 4.32 4.23 2wb1H1 LYS 19 HB2 -0.00 0.04 0.21 -0.04 1.87 2.08 2wb1H1 LYS 19 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 2wb1H1 LYS 19 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 2wb1H1 LYS 19 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.48 2wb1H1 LYS 19 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 2wb1H1 LYS 19 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 2wb1H1 LYS 19 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 2wb1H1 LYS 19 HE3 -0.03 -0.08 0.04 -0.04 2.99 2.88 2wb1H1 HIS 20 H 0.32 0.17 0.20 -0.55 8.41 8.55 2wb1H1 HIS 20 HA 0.01 0.07 0.59 -0.75 4.63 4.54 2wb1H1 HIS 20 HB2 0.00 0.02 0.00 -0.04 3.26 3.25 2wb1H1 HIS 20 HB3 0.02 -0.05 -0.15 -0.04 3.20 2.97 2wb1H1 HIS 20 HD2 0.02 -0.06 -0.16 -0.04 6.97 6.73 2wb1H1 HIS 20 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.65 2wb1H1 GLU 21 H 0.07 0.26 0.03 -0.55 8.60 8.41 2wb1H1 GLU 21 HA 0.06 0.14 0.73 -0.75 4.29 4.46 2wb1H1 GLU 21 HB2 0.04 0.11 0.12 -0.04 2.09 2.32 2wb1H1 GLU 21 HB3 0.04 0.06 0.06 -0.04 1.99 2.11 2wb1H1 GLU 21 HG2 0.03 0.01 0.07 -0.04 2.34 2.40 2wb1H1 GLU 21 HG3 0.03 0.01 -0.46 -0.04 2.34 1.89 2wb1H1 VAL 22 H 0.04 0.16 0.10 -0.55 8.24 7.99 2wb1H1 VAL 22 HA 0.05 0.11 0.57 -0.75 4.13 4.11 2wb1H1 VAL 22 HB 0.02 -0.01 -0.07 -0.04 2.12 2.03 2wb1H1 VAL 22 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2wb1H1 VAL 22 HG23 0.03 0.03 -0.04 -0.04 0.95 0.92 2wb1H1 LEU 23 H 0.03 0.23 0.19 -0.55 8.37 8.28 2wb1H1 LEU 23 HA 0.03 0.14 0.96 -0.75 4.35 4.73 2wb1H1 LEU 23 HB2 0.03 0.09 0.15 -0.04 1.64 1.87 2wb1H1 LEU 23 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 2wb1H1 LEU 23 HG 0.06 0.03 -0.34 -0.04 1.64 1.36 2wb1H1 LEU 23 HD13 0.02 0.05 -0.20 -0.04 0.93 0.75 2wb1H1 LEU 23 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 2wb1H1 SER 24 H 0.02 0.17 0.15 -0.55 8.46 8.26 2wb1H1 SER 24 HA 0.01 0.13 0.61 -0.75 4.49 4.50 2wb1H1 SER 24 HB2 0.02 -0.19 0.21 -0.04 3.95 3.94 2wb1H1 SER 24 HB3 0.01 -0.06 0.13 -0.04 3.93 3.97 2wb1H1 ILE 25 H 0.01 0.23 0.22 -0.55 8.25 8.16 2wb1H1 ILE 25 HA 0.04 0.12 0.44 -0.75 4.18 4.03 2wb1H1 ILE 25 HB 0.00 -0.03 0.09 -0.04 1.89 1.91 2wb1H1 ILE 25 HG12 0.01 -0.05 0.18 -0.04 1.49 1.59 2wb1H1 ILE 25 HG13 0.00 0.04 0.07 -0.04 1.21 1.29 2wb1H1 ILE 25 HG23 0.01 0.02 0.00 -0.04 0.93 0.93 2wb1H1 ILE 25 HD13 0.02 0.02 0.06 -0.04 0.88 0.94 2wb1H1 ASP 26 H 0.02 -0.02 -0.46 -0.55 8.40 7.39 2wb1H1 ASP 26 HA 0.01 0.12 0.32 -0.75 4.63 4.33 2wb1H1 ASP 26 HB2 0.01 -0.08 0.10 -0.04 2.71 2.71 2wb1H1 ASP 26 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 2wb1H1 GLU 27 H 0.03 0.08 0.01 -0.55 8.60 8.18 2wb1H1 GLU 27 HA 0.04 0.12 0.56 -0.75 4.29 4.26 2wb1H1 GLU 27 HB2 0.02 0.06 0.09 -0.04 2.09 2.23 2wb1H1 GLU 27 HB3 0.03 0.00 0.09 -0.04 1.99 2.07 2wb1H1 GLU 27 HG2 0.02 -0.15 0.15 -0.04 2.34 2.33 2wb1H1 GLU 27 HG3 0.02 0.08 -0.07 -0.04 2.34 2.33 2wb1H1 ALA 28 H 0.03 0.56 -0.22 -0.55 8.40 8.22 2wb1H1 ALA 28 HA -0.05 0.08 0.55 -0.75 4.34 4.17 2wb1H1 ALA 28 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 2wb1H1 TYR 29 H 0.15 0.37 -0.29 -0.55 8.29 7.97 2wb1H1 TYR 29 HA -0.02 0.05 0.46 -0.75 4.56 4.29 2wb1H1 TYR 29 HB2 -0.01 0.09 0.16 -0.04 3.06 3.25 2wb1H1 TYR 29 HB3 -0.01 0.19 0.19 -0.04 2.98 3.31 2wb1H1 TYR 29 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.07 2wb1H1 TYR 29 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 2wb1H1 LYS 30 H 0.09 0.26 -0.20 -0.55 8.42 8.01 2wb1H1 LYS 30 HA -0.12 0.04 0.30 -0.75 4.32 3.79 2wb1H1 LYS 30 HB2 0.07 0.03 0.14 -0.04 1.87 2.07 2wb1H1 LYS 30 HB3 0.01 0.09 0.00 -0.04 1.79 1.85 2wb1H1 LYS 30 HG2 -0.00 0.01 0.07 -0.04 1.46 1.49 2wb1H1 LYS 30 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 2wb1H1 LYS 30 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 2wb1H1 LYS 30 HD3 0.02 -0.00 0.01 -0.04 1.68 1.68 2wb1H1 LYS 30 HE2 0.07 -0.00 0.01 -0.04 2.99 3.02 2wb1H1 LYS 30 HE3 0.08 0.02 0.02 -0.04 2.99 3.07 2wb1H1 ILE 31 H -0.08 0.19 -0.70 -0.55 8.25 7.11 2wb1H1 ILE 31 HA -0.09 0.09 0.67 -0.75 4.18 4.10 2wb1H1 ILE 31 HB -0.20 0.17 0.17 -0.04 1.89 2.00 2wb1H1 ILE 31 HG12 -0.10 -0.03 -0.01 -0.04 1.49 1.31 2wb1H1 ILE 31 HG13 -0.09 0.17 0.05 -0.04 1.21 1.30 2wb1H1 ILE 31 HG23 -0.42 -0.01 -0.14 -0.04 0.93 0.32 2wb1H1 ILE 31 HD13 -0.35 -0.02 -0.05 -0.04 0.88 0.42 2wb1H1 LEU 32 H -0.13 0.52 0.07 -0.55 8.37 8.29 2wb1H1 LEU 32 HA -0.09 0.00 0.27 -0.75 4.35 3.78 2wb1H1 LEU 32 HB2 -0.10 0.04 0.12 -0.04 1.64 1.67 2wb1H1 LEU 32 HB3 -0.07 0.16 0.12 -0.04 1.64 1.81 2wb1H1 LEU 32 HG -0.08 0.01 0.05 -0.04 1.64 1.58 2wb1H1 LEU 32 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2wb1H1 LEU 32 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 2wb1H1 LYS 33 H -0.24 0.23 -0.58 -0.55 8.42 7.28 2wb1H1 LYS 33 HA -0.17 0.12 0.78 -0.75 4.32 4.30 2wb1H1 LYS 33 HB2 -0.62 0.08 0.03 -0.04 1.87 1.32 2wb1H1 LYS 33 HB3 -0.27 0.03 -0.01 -0.04 1.79 1.50 2wb1H1 LYS 33 HG2 -0.12 0.01 0.01 -0.04 1.46 1.32 2wb1H1 LYS 33 HG3 -0.20 -0.02 0.02 -0.04 1.46 1.23 2wb1H1 LYS 33 HD2 -0.20 -0.03 -0.04 -0.04 1.69 1.39 2wb1H1 LYS 33 HD3 -0.12 0.01 -0.05 -0.04 1.68 1.47 2wb1H1 LYS 33 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2wb1H1 LYS 33 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2wb1H1 GLU 34 H -0.12 0.25 -0.13 -0.55 8.60 8.06 2wb1H1 GLU 34 HA -0.05 0.06 0.55 -0.75 4.29 4.10 2wb1H1 GLU 34 HB2 -0.05 0.22 0.31 -0.04 2.09 2.53 2wb1H1 GLU 34 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 2wb1H1 GLU 34 HG2 -0.03 -0.05 0.07 -0.04 2.34 2.29 2wb1H1 GLU 34 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 2wb1H1 LEU 35 H -0.06 0.59 0.03 -0.55 8.37 8.38 2wb1H1 LEU 35 HA -0.01 0.08 0.56 -0.75 4.35 4.22 2wb1H1 LEU 35 HB2 -0.04 -0.02 -0.06 -0.04 1.64 1.49 2wb1H1 LEU 35 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.50 2wb1H1 LEU 35 HG 0.00 0.02 -0.03 -0.04 1.64 1.59 2wb1H1 LEU 35 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 2wb1H1 LEU 35 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 2wb1H1 GLY 36 H -0.06 -0.02 -0.96 -0.55 8.43 6.85 2wb1H1 GLY 36 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 2wb1H1 GLY 36 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 2wb1H1 ILE 37 H -0.05 0.52 0.07 -0.55 8.25 8.25 2wb1H1 ILE 37 HA -0.02 0.12 0.81 -0.75 4.18 4.34 2wb1H1 ILE 37 HB -0.01 0.02 0.02 -0.04 1.89 1.88 2wb1H1 ILE 37 HG12 -0.02 -0.08 -0.25 -0.04 1.49 1.10 2wb1H1 ILE 37 HG13 -0.03 -0.03 -0.18 -0.04 1.21 0.92 2wb1H1 ILE 37 HG23 -0.01 0.06 -0.30 -0.04 0.93 0.64 2wb1H1 ILE 37 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 2wb1H1 ARG 38 H -0.02 0.11 0.12 -0.55 8.46 8.12 2wb1H1 ARG 38 HA -0.04 0.18 0.70 -0.75 4.34 4.42 2wb1H1 ARG 38 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 2wb1H1 ARG 38 HB3 -0.06 -0.02 0.10 -0.04 1.80 1.77 2wb1H1 ARG 38 HG2 -0.02 0.05 0.03 -0.04 1.67 1.69 2wb1H1 ARG 38 HG3 -0.01 0.03 0.05 -0.04 1.67 1.69 2wb1H1 ARG 38 HD2 -0.03 -0.00 0.04 -0.04 3.22 3.19 2wb1H1 ARG 38 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2wb1H1 PRO 39 HA -0.07 0.13 0.49 -0.51 4.44 4.48 2wb1H1 PRO 39 HB2 -0.36 0.09 0.04 -0.04 2.28 2.00 2wb1H1 PRO 39 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 2wb1H1 PRO 39 HG2 -0.33 0.03 0.05 -0.04 2.03 1.75 2wb1H1 PRO 39 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 2wb1H1 PRO 39 HD2 -0.10 0.06 0.23 -0.04 3.68 3.83 2wb1H1 PRO 39 HD3 -0.05 0.20 0.20 -0.04 3.65 3.96 2wb1H1 GLU 40 H -0.23 0.10 -0.30 -0.55 8.60 7.62 2wb1H1 GLU 40 HA -0.19 0.16 0.65 -0.75 4.29 4.16 2wb1H1 GLU 40 HB2 0.08 0.03 -0.03 -0.04 2.09 2.12 2wb1H1 GLU 40 HB3 -0.17 0.03 0.08 -0.04 1.99 1.90 2wb1H1 GLU 40 HG2 -0.16 0.03 -0.01 -0.04 2.34 2.17 2wb1H1 GLU 40 HG3 -0.50 0.02 -0.05 -0.04 2.34 1.77 2wb1H1 GLN 41 H 0.03 0.29 -0.50 -0.55 8.47 7.74 2wb1H1 GLN 41 HA 0.08 0.15 0.65 -0.75 4.36 4.49 2wb1H1 GLN 41 HB2 0.02 0.18 0.04 -0.04 2.15 2.35 2wb1H1 GLN 41 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2wb1H1 GLN 41 HG2 0.03 0.04 -0.04 -0.04 2.40 2.40 2wb1H1 GLN 41 HG3 0.02 -0.14 -0.09 -0.04 2.39 2.14 2wb1H1 GLN 41 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 2wb1H1 GLN 41 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 2wb1H1 LEU 42 H 0.18 0.12 -0.39 -0.55 8.37 7.73 2wb1H1 LEU 42 HA 0.08 0.18 0.63 -0.75 4.35 4.48 2wb1H1 LEU 42 HB2 0.31 0.06 -0.06 -0.04 1.64 1.91 2wb1H1 LEU 42 HB3 0.22 -0.08 -0.14 -0.04 1.64 1.61 2wb1H1 LEU 42 HG 0.09 -0.00 -0.12 -0.04 1.64 1.57 2wb1H1 LEU 42 HD13 0.13 0.01 -0.11 -0.04 0.93 0.92 2wb1H1 LEU 42 HD23 0.15 0.01 -0.09 -0.04 0.89 0.92 2wb1H1 PRO 43 HA -0.30 0.09 0.42 -0.51 4.44 4.14 2wb1H1 PRO 43 HB2 0.04 0.05 0.14 -0.04 2.28 2.46 2wb1H1 PRO 43 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 2wb1H1 PRO 43 HG2 0.00 0.05 0.15 -0.04 2.03 2.19 2wb1H1 PRO 43 HG3 -0.05 0.04 0.11 -0.04 2.03 2.09 2wb1H1 PRO 43 HD2 0.09 0.09 0.15 -0.04 3.68 3.98 2wb1H1 PRO 43 HD3 0.01 0.20 0.19 -0.04 3.65 4.02 2wb1H1 TRP 44 H 0.34 -0.09 -0.24 -0.55 7.97 7.43 2wb1H1 TRP 44 HA 0.13 -0.58 0.43 -0.75 4.62 3.85 2wb1H1 TRP 44 HB2 0.07 0.18 0.20 -0.04 3.23 3.64 2wb1H1 TRP 44 HB3 0.09 -0.13 0.03 -0.04 3.23 3.19 2wb1H1 TRP 44 HD1 0.16 -0.24 -0.18 -0.04 7.22 6.93 2wb1H1 TRP 44 HE1 -0.00 0.22 -0.03 -0.04 10.20 10.35 2wb1H1 TRP 44 HE3 0.05 -0.09 -0.05 -0.04 7.59 7.46 2wb1H1 TRP 44 HZ2 0.00 0.07 0.03 -0.04 7.44 7.51 2wb1H1 TRP 44 HZ3 0.03 -0.05 -0.02 -0.04 7.13 7.05 2wb1H1 TRP 44 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 2wb1H1 ILE 45 H 0.20 -0.08 0.27 -0.55 8.25 8.10 2wb1H1 ILE 45 HA 0.15 0.21 0.54 -0.75 4.18 4.32 2wb1H1 ILE 45 HB 0.10 -0.09 -0.04 -0.04 1.89 1.82 2wb1H1 ILE 45 HG12 0.12 0.02 0.10 -0.04 1.49 1.68 2wb1H1 ILE 45 HG13 0.14 0.14 -0.12 -0.04 1.21 1.33 2wb1H1 ILE 45 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.83 2wb1H1 ILE 45 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.92 2wb1H1 ARG 46 H 0.08 0.18 0.12 -0.55 8.46 8.29 2wb1H1 ARG 46 HA 0.04 0.05 0.76 -0.75 4.34 4.44 2wb1H1 ARG 46 HB2 0.05 0.06 0.15 -0.04 1.90 2.11 2wb1H1 ARG 46 HB3 0.03 -0.15 0.06 -0.04 1.80 1.69 2wb1H1 ARG 46 HG2 0.05 0.01 0.11 -0.04 1.67 1.80 2wb1H1 ARG 46 HG3 0.09 0.08 0.03 -0.04 1.67 1.82 2wb1H1 ARG 46 HD2 0.04 0.05 0.02 -0.04 3.22 3.30 2wb1H1 ARG 46 HD3 0.03 -0.07 0.05 -0.04 3.22 3.19 2wb1H1 ALA 47 H -0.01 0.16 0.18 -0.55 8.40 8.18 2wb1H1 ALA 47 HA -0.02 0.17 0.52 -0.75 4.34 4.26 2wb1H1 ALA 47 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2wb1H1 SER 48 H 0.00 0.01 -0.05 -0.55 8.46 7.87 2wb1H1 SER 48 HA -0.00 0.13 0.29 -0.75 4.49 4.15 2wb1H1 SER 48 HB2 0.01 -0.00 -0.08 -0.04 3.95 3.84 2wb1H1 SER 48 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2wb1H1 ASP 49 H 0.01 0.00 -0.75 -0.55 8.40 7.12 2wb1H1 ASP 49 HA 0.01 0.11 0.22 -0.75 4.63 4.21 2wb1H1 ASP 49 HB2 0.03 -0.11 0.10 -0.04 2.71 2.68 2wb1H1 ASP 49 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 2wb1H1 PRO 50 HA -0.01 0.12 0.36 -0.51 4.44 4.40 2wb1H1 PRO 50 HB2 -0.01 0.09 -0.02 -0.04 2.28 2.31 2wb1H1 PRO 50 HB3 -0.00 0.08 0.12 -0.04 2.02 2.19 2wb1H1 PRO 50 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 2wb1H1 PRO 50 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2wb1H1 PRO 50 HD2 0.00 -0.00 0.19 -0.04 3.68 3.83 2wb1H1 PRO 50 HD3 0.00 0.23 0.14 -0.04 3.65 3.98 2wb1H1 VAL 51 H -0.07 0.04 -0.29 -0.55 8.24 7.37 2wb1H1 VAL 51 HA -0.13 0.23 0.69 -0.75 4.13 4.17 2wb1H1 VAL 51 HB -0.38 -0.07 0.00 -0.04 2.12 1.64 2wb1H1 VAL 51 HG13 -0.76 0.02 -0.04 -0.04 0.97 0.16 2wb1H1 VAL 51 HG23 -0.16 0.05 0.01 -0.04 0.95 0.81 2wb1H1 ALA 52 H -0.07 0.12 -0.09 -0.55 8.40 7.82 2wb1H1 ALA 52 HA -0.04 -0.01 0.35 -0.75 4.34 3.89 2wb1H1 ALA 52 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 2wb1H1 ARG 53 H -0.03 0.61 -0.13 -0.55 8.46 8.36 2wb1H1 ARG 53 HA -0.02 0.05 0.47 -0.75 4.34 4.09 2wb1H1 ARG 53 HB2 -0.02 0.04 -0.02 -0.04 1.90 1.86 2wb1H1 ARG 53 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 2wb1H1 ARG 53 HG2 -0.01 0.11 -0.19 -0.04 1.67 1.54 2wb1H1 ARG 53 HG3 -0.01 0.08 -0.20 -0.04 1.67 1.50 2wb1H1 ARG 53 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2wb1H1 ARG 53 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2wb1H1 SER 54 H -0.04 0.19 -0.55 -0.55 8.46 7.52 2wb1H1 SER 54 HA -0.01 0.04 0.49 -0.75 4.49 4.25 2wb1H1 SER 54 HB2 -0.02 0.11 0.18 -0.04 3.95 4.18 2wb1H1 SER 54 HB3 -0.06 0.10 0.20 -0.04 3.93 4.13 2wb1H1 ILE 55 H -0.04 0.54 -0.02 -0.55 8.25 8.18 2wb1H1 ILE 55 HA -0.01 0.08 0.48 -0.75 4.18 3.97 2wb1H1 ILE 55 HB -0.03 0.04 0.01 -0.04 1.89 1.87 2wb1H1 ILE 55 HG12 0.04 -0.14 -0.17 -0.04 1.49 1.17 2wb1H1 ILE 55 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 2wb1H1 ILE 55 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 2wb1H1 ILE 55 HD13 0.03 -0.00 -0.02 -0.04 0.88 0.84 2wb1H1 ASN 56 H -0.01 0.16 -0.79 -0.55 8.53 7.34 2wb1H1 ASN 56 HA -0.01 0.07 0.29 -0.75 4.76 4.35 2wb1H1 ASN 56 HB2 -0.00 0.03 -0.17 -0.04 2.88 2.69 2wb1H1 ASN 56 HB3 -0.01 -0.09 0.17 -0.04 2.79 2.82 2wb1H1 ASN 56 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 2wb1H1 ASN 56 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.62 2wb1H1 ALA 57 H -0.01 0.34 -0.02 -0.55 8.40 8.16 2wb1H1 ALA 57 HA -0.01 0.14 0.74 -0.75 4.34 4.45 2wb1H1 ALA 57 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.24 2wb1H1 LYS 58 H -0.03 0.10 0.16 -0.55 8.42 8.09 2wb1H1 LYS 58 HA -0.04 0.25 0.78 -0.75 4.32 4.56 2wb1H1 LYS 58 HB2 -0.04 -0.13 0.08 -0.04 1.87 1.75 2wb1H1 LYS 58 HB3 -0.04 0.07 0.00 -0.04 1.79 1.79 2wb1H1 LYS 58 HG2 -0.02 0.05 -0.06 -0.04 1.46 1.39 2wb1H1 LYS 58 HG3 -0.02 0.01 -0.14 -0.04 1.46 1.27 2wb1H1 LYS 58 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 2wb1H1 LYS 58 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2wb1H1 LYS 58 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2wb1H1 LYS 58 HE3 -0.01 0.07 0.02 -0.04 2.99 3.03 2wb1H1 PRO 59 HA -0.18 0.07 0.30 -0.51 4.44 4.13 2wb1H1 PRO 59 HB2 -0.09 0.04 0.20 -0.04 2.28 2.39 2wb1H1 PRO 59 HB3 -0.12 -0.03 0.04 -0.04 2.02 1.88 2wb1H1 PRO 59 HG2 -0.05 0.04 0.08 -0.04 2.03 2.05 2wb1H1 PRO 59 HG3 -0.06 -0.03 0.04 -0.04 2.03 1.93 2wb1H1 PRO 59 HD2 -0.05 0.10 0.13 -0.04 3.68 3.81 2wb1H1 PRO 59 HD3 -0.05 0.24 0.24 -0.04 3.65 4.03 2wb1H1 GLY 60 H -0.19 0.64 0.49 -0.55 8.43 8.83 2wb1H1 GLY 60 HA2 -0.29 0.09 0.48 -0.51 4.01 3.78 2wb1H1 GLY 60 HA3 -0.09 -0.06 0.25 -0.51 4.01 3.60 2wb1H1 ASP 61 H -0.09 0.25 0.25 -0.55 8.40 8.26 2wb1H1 ASP 61 HA -0.01 0.03 0.65 -0.75 4.63 4.54 2wb1H1 ASP 61 HB2 -0.04 0.01 0.19 -0.04 2.71 2.83 2wb1H1 ASP 61 HB3 -0.00 -0.01 0.09 -0.04 2.70 2.73 2wb1H1 ILE 62 H 0.03 0.09 0.23 -0.55 8.25 8.05 2wb1H1 ILE 62 HA 0.05 0.26 1.10 -0.75 4.18 4.84 2wb1H1 ILE 62 HB 0.13 0.14 0.16 -0.04 1.89 2.28 2wb1H1 ILE 62 HG12 0.05 -0.06 0.11 -0.04 1.49 1.55 2wb1H1 ILE 62 HG13 0.03 -0.04 0.00 -0.04 1.21 1.16 2wb1H1 ILE 62 HG23 0.26 0.02 0.01 -0.04 0.93 1.17 2wb1H1 ILE 62 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 2wb1H1 ILE 63 H 0.11 0.38 0.17 -0.55 8.25 8.36 2wb1H1 ILE 63 HA 0.09 0.18 0.54 -0.75 4.18 4.24 2wb1H1 ILE 63 HB 0.12 -0.06 -0.04 -0.04 1.89 1.87 2wb1H1 ILE 63 HG12 0.17 -0.02 -0.21 -0.04 1.49 1.39 2wb1H1 ILE 63 HG13 0.09 0.06 -0.26 -0.04 1.21 1.07 2wb1H1 ILE 63 HG23 0.13 -0.05 -0.28 -0.04 0.93 0.69 2wb1H1 ILE 63 HD13 0.05 0.00 -0.26 -0.04 0.88 0.63 2wb1H1 ARG 64 H 0.10 0.63 0.24 -0.55 8.46 8.87 2wb1H1 ARG 64 HA 0.25 0.27 0.97 -0.75 4.34 5.08 2wb1H1 ARG 64 HB2 0.27 -0.00 -0.06 -0.04 1.90 2.06 2wb1H1 ARG 64 HB3 0.11 0.11 0.10 -0.04 1.80 2.08 2wb1H1 ARG 64 HG2 0.06 -0.05 -0.02 -0.04 1.67 1.62 2wb1H1 ARG 64 HG3 0.19 0.05 -0.07 -0.04 1.67 1.80 2wb1H1 ARG 64 HD2 0.15 -0.02 -0.06 -0.04 3.22 3.25 2wb1H1 ARG 64 HD3 0.08 0.00 -0.05 -0.04 3.22 3.22 2wb1H1 ILE 65 H -0.08 0.20 -0.09 -0.55 8.25 7.73 2wb1H1 ILE 65 HA -0.21 0.20 0.64 -0.75 4.18 4.06 2wb1H1 ILE 65 HB -0.23 -0.03 -0.07 -0.04 1.89 1.52 2wb1H1 ILE 65 HG12 -0.44 0.01 -0.18 -0.04 1.49 0.84 2wb1H1 ILE 65 HG13 -0.23 -0.14 -0.21 -0.04 1.21 0.59 2wb1H1 ILE 65 HG23 -0.62 0.00 -0.37 -0.04 0.93 -0.10 2wb1H1 ILE 65 HD13 -0.07 0.03 -0.40 -0.04 0.88 0.40 2wb1H1 ILE 66 H -0.09 0.55 0.28 -0.55 8.25 8.45 2wb1H1 ILE 66 HA -0.10 0.23 0.95 -0.75 4.18 4.50 2wb1H1 ILE 66 HB -0.04 -0.04 0.16 -0.04 1.89 1.93 2wb1H1 ILE 66 HG12 -0.04 -0.03 -0.10 -0.04 1.49 1.29 2wb1H1 ILE 66 HG13 -0.04 0.03 -0.23 -0.04 1.21 0.92 2wb1H1 ILE 66 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2wb1H1 ILE 66 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2wb1H1 ARG 67 H -0.08 0.57 0.21 -0.55 8.46 8.61 2wb1H1 ARG 67 HA -0.05 0.12 1.01 -0.75 4.34 4.66 2wb1H1 ARG 67 HB2 -0.05 0.04 0.12 -0.04 1.90 1.97 2wb1H1 ARG 67 HB3 -0.07 -0.03 -0.06 -0.04 1.80 1.59 2wb1H1 ARG 67 HG2 -0.08 0.07 0.00 -0.04 1.67 1.62 2wb1H1 ARG 67 HG3 -0.05 0.04 -0.12 -0.04 1.67 1.50 2wb1H1 ARG 67 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.14 2wb1H1 ARG 67 HD3 -0.07 -0.03 -0.07 -0.04 3.22 3.01 2wb1H1 LYS 68 H -0.03 0.11 0.15 -0.55 8.42 8.09 2wb1H1 LYS 68 HA -0.03 0.13 0.60 -0.75 4.32 4.27 2wb1H1 LYS 68 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 2wb1H1 LYS 68 HB3 -0.02 0.06 0.03 -0.04 1.79 1.82 2wb1H1 LYS 68 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 2wb1H1 LYS 68 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 2wb1H1 LYS 68 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 2wb1H1 LYS 68 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2wb1H1 LYS 68 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2wb1H1 LYS 68 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2wb1H1 SER 69 H -0.02 0.89 0.36 -0.55 8.46 9.15 2wb1H1 SER 69 HA 0.00 0.19 0.97 -0.75 4.49 4.90 2wb1H1 SER 69 HB2 0.03 0.12 -0.23 -0.04 3.95 3.83 2wb1H1 SER 69 HB3 0.04 -0.01 -0.32 -0.04 3.93 3.60 2wb1H1 GLN 70 H 0.00 0.21 0.12 -0.55 8.47 8.26 2wb1H1 GLN 70 HA 0.01 0.13 0.52 -0.75 4.36 4.27 2wb1H1 GLN 70 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2wb1H1 GLN 70 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 2wb1H1 GLN 70 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 2wb1H1 GLN 70 HG3 -0.00 0.03 0.02 -0.04 2.39 2.39 2wb1H1 GLN 70 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 2wb1H1 GLN 70 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 2wb1H1 LEU 71 H 0.04 -0.13 -0.30 -0.55 8.37 7.44 2wb1H1 LEU 71 HA 0.03 0.25 0.66 -0.75 4.35 4.53 2wb1H1 LEU 71 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 2wb1H1 LEU 71 HB3 0.02 0.06 -0.06 -0.04 1.64 1.62 2wb1H1 LEU 71 HG 0.01 -0.09 -0.21 -0.04 1.64 1.30 2wb1H1 LEU 71 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 2wb1H1 LEU 71 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 2wb1H1 TYR 72 H 0.12 -0.06 -0.11 -0.55 8.29 7.69 2wb1H1 TYR 72 HA -0.01 0.25 0.61 -0.75 4.56 4.65 2wb1H1 TYR 72 HB2 -0.02 -0.04 -0.11 -0.04 3.06 2.85 2wb1H1 TYR 72 HB3 -0.02 -0.01 -0.13 -0.04 2.98 2.77 2wb1H1 TYR 72 HD2 -0.02 0.01 0.01 -0.04 7.15 7.11 2wb1H1 TYR 72 HE2 -0.01 -0.00 0.04 -0.04 6.85 6.83 2wb1H1 GLY 73 H 0.03 0.21 -0.28 -0.55 8.43 7.84 2wb1H1 GLY 73 HA2 -0.03 0.06 0.35 -0.51 4.01 3.87 2wb1H1 GLY 73 HA3 -0.11 0.11 0.72 -0.51 4.01 4.22 2wb1H1 GLU 74 H -0.20 0.37 0.14 -0.55 8.60 8.36 2wb1H1 GLU 74 HA -0.06 0.16 0.90 -0.75 4.29 4.54 2wb1H1 GLU 74 HB2 -0.10 -0.03 0.04 -0.04 2.09 1.96 2wb1H1 GLU 74 HB3 -0.07 0.05 -0.15 -0.04 1.99 1.77 2wb1H1 GLU 74 HG2 -0.05 0.01 -0.22 -0.04 2.34 2.05 2wb1H1 GLU 74 HG3 -0.06 -0.06 -0.36 -0.04 2.34 1.83 2wb1H1 VAL 75 H -0.04 0.61 0.16 -0.55 8.24 8.42 2wb1H1 VAL 75 HA 0.01 0.19 1.00 -0.75 4.13 4.58 2wb1H1 VAL 75 HB -0.00 0.00 -0.01 -0.04 2.12 2.07 2wb1H1 VAL 75 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 2wb1H1 VAL 75 HG23 0.18 -0.02 -0.17 -0.04 0.95 0.90 2wb1H1 VAL 76 H -0.04 0.18 0.17 -0.55 8.24 8.01 2wb1H1 VAL 76 HA -0.17 0.21 0.93 -0.75 4.13 4.35 2wb1H1 VAL 76 HB -0.07 -0.03 0.14 -0.04 2.12 2.12 2wb1H1 VAL 76 HG13 -0.27 0.01 -0.18 -0.04 0.97 0.50 2wb1H1 VAL 76 HG23 -0.05 -0.00 -0.12 -0.04 0.95 0.74 2wb1H1 SER 77 H -0.32 0.65 0.32 -0.55 8.46 8.57 2wb1H1 SER 77 HA -0.43 0.13 0.72 -0.75 4.49 4.16 2wb1H1 SER 77 HB2 -0.15 -0.01 -0.11 -0.04 3.95 3.64 2wb1H1 SER 77 HB3 -0.17 0.02 0.02 -0.04 3.93 3.76 2wb1H1 TYR 78 H -0.06 0.21 0.22 -0.55 8.29 8.10 2wb1H1 TYR 78 HA 0.01 0.19 0.85 -0.75 4.56 4.87 2wb1H1 TYR 78 HB2 0.05 -0.06 0.00 -0.04 3.06 3.01 2wb1H1 TYR 78 HB3 0.06 0.12 0.18 -0.04 2.98 3.30 2wb1H1 TYR 78 HD2 0.02 0.04 0.02 -0.04 7.15 7.18 2wb1H1 TYR 78 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 2wb1H1 ARG 79 H 0.21 0.53 0.29 -0.55 8.46 8.94 2wb1H1 ARG 79 HA 0.22 0.00 0.34 -0.75 4.34 4.15 2wb1H1 ARG 79 HB2 0.15 -0.05 -0.17 -0.04 1.90 1.80 2wb1H1 ARG 79 HB3 0.20 -0.21 -0.33 -0.04 1.80 1.42 2wb1H1 ARG 79 HG2 0.08 0.01 -0.75 -0.04 1.67 0.97 2wb1H1 ARG 79 HG3 0.11 -0.05 -0.21 -0.04 1.67 1.48 2wb1H1 ARG 79 HD2 0.13 0.43 -0.07 -0.04 3.22 3.67 2wb1H1 ARG 79 HD3 0.07 0.08 0.09 -0.04 3.22 3.42 2wb1H1 TYR 80 H 0.42 -0.10 0.15 -0.55 8.29 8.21 2wb1H1 TYR 80 HA 0.09 0.24 1.00 -0.75 4.56 5.14 2wb1H1 TYR 80 HB2 0.19 0.16 0.06 -0.04 3.06 3.43 2wb1H1 TYR 80 HB3 0.23 -0.06 0.05 -0.04 2.98 3.15 2wb1H1 TYR 80 HD2 -0.24 -0.07 -0.10 -0.04 7.15 6.70 2wb1H1 TYR 80 HE2 -0.13 -0.00 -0.03 -0.04 6.85 6.64 2wb1H1 VAL 81 H 0.14 -0.47 0.16 -0.55 8.24 7.52 2wb1H1 VAL 81 HA -0.02 0.27 0.56 -0.75 4.13 4.19 2wb1H1 VAL 81 HB -0.27 0.26 0.25 -0.04 2.12 2.31 2wb1H1 VAL 81 HG13 -0.09 -0.02 -0.34 -0.04 0.97 0.48 2wb1H1 VAL 81 HG23 -0.03 -0.04 -0.36 -0.04 0.95 0.48 2wb1H1 ILE 82 H -0.05 0.53 0.25 -0.55 8.25 8.42 2wb1H1 ILE 82 HA -0.21 0.33 0.71 -0.75 4.18 4.25 2wb1H1 ILE 82 HB -0.05 -0.08 0.07 -0.04 1.89 1.79 2wb1H1 ILE 82 HG12 -0.13 -0.16 -0.22 -0.04 1.49 0.94 2wb1H1 ILE 82 HG13 -0.28 0.04 -0.08 -0.04 1.21 0.85 2wb1H1 ILE 82 HG23 -0.16 0.02 0.04 -0.04 0.93 0.78 2wb1H1 ILE 82 HD13 -1.08 0.09 -0.19 -0.04 0.88 -0.35