============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 14 0.900 18.384 -8.292 -11.943 -99.200 -91.000 HIS 23 0.900 5.045 -9.944 5.656 -99.200 -91.000 PHE 26 1.000 -2.602 -4.725 4.210 -99.200 -91.000 TRP 38 1.040 6.431 -0.636 2.907 -99.200 -91.000 TRP6 38 1.020 4.448 0.619 2.986 -99.200 -91.000 TYR 51 0.840 9.929 2.033 1.097 -99.200 -91.000 TRP 55 1.040 -6.822 3.634 0.130 -99.200 -91.000 TRP6 55 1.020 -5.322 5.164 1.089 -99.200 -91.000 TYR 58 0.840 -11.751 -8.944 -6.709 -99.200 -91.000 HIS 67 0.900 -2.117 9.258 0.785 -99.200 -91.000 TYR 68 0.840 3.580 10.133 -4.715 -99.200 -91.000 TYR 76 0.840 -0.902 6.139 4.359 -99.200 -91.000 TYR 87 0.840 -11.460 -0.855 -0.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfnA17 GLY 1 HA2 0.03 -0.08 0.23 -0.51 4.01 3.69 1wfnA17 GLY 1 HA3 0.02 -0.05 0.14 -0.51 4.01 3.61 1wfnA17 SER 2 H 0.03 0.22 0.14 -0.55 8.46 8.30 1wfnA17 SER 2 HA 0.01 0.16 0.76 -0.75 4.49 4.67 1wfnA17 SER 2 HB2 0.01 0.11 -0.20 -0.04 3.95 3.82 1wfnA17 SER 2 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.82 1wfnA17 SER 3 H 0.01 0.24 0.11 -0.55 8.46 8.27 1wfnA17 SER 3 HA 0.02 0.16 1.02 -0.75 4.49 4.94 1wfnA17 SER 3 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.85 1wfnA17 SER 3 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1wfnA17 GLY 4 H 0.02 0.12 0.04 -0.55 8.43 8.06 1wfnA17 GLY 4 HA2 0.00 0.16 0.69 -0.51 4.01 4.36 1wfnA17 GLY 4 HA3 0.01 -0.00 0.35 -0.51 4.01 3.86 1wfnA17 SER 5 H 0.03 0.21 0.14 -0.55 8.46 8.28 1wfnA17 SER 5 HA 0.02 0.08 0.45 -0.75 4.49 4.29 1wfnA17 SER 5 HB2 0.02 -0.00 -0.40 -0.04 3.95 3.53 1wfnA17 SER 5 HB3 0.03 -0.02 -0.08 -0.04 3.93 3.81 1wfnA17 SER 6 H 0.02 0.35 0.21 -0.55 8.46 8.49 1wfnA17 SER 6 HA 0.03 0.12 0.56 -0.75 4.49 4.45 1wfnA17 SER 6 HB2 0.03 -0.03 0.11 -0.04 3.95 4.03 1wfnA17 SER 6 HB3 0.03 0.10 -0.04 -0.04 3.93 3.98 1wfnA17 GLY 7 H 0.02 0.12 0.01 -0.55 8.43 8.03 1wfnA17 GLY 7 HA2 0.02 0.10 0.40 -0.51 4.01 4.02 1wfnA17 GLY 7 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 1wfnA17 PRO 8 HA 0.01 0.05 0.60 -0.51 4.44 4.60 1wfnA17 PRO 8 HB2 0.02 0.05 0.04 -0.04 2.28 2.34 1wfnA17 PRO 8 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1wfnA17 PRO 8 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 1wfnA17 PRO 8 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1wfnA17 PRO 8 HD2 0.02 0.15 0.15 -0.04 3.68 3.96 1wfnA17 PRO 8 HD3 0.02 0.00 0.15 -0.04 3.65 3.78 1wfnA17 GLN 9 H 0.01 0.16 0.09 -0.55 8.47 8.18 1wfnA17 GLN 9 HA 0.01 0.08 0.56 -0.75 4.36 4.25 1wfnA17 GLN 9 HB2 0.01 0.07 -0.40 -0.04 2.15 1.79 1wfnA17 GLN 9 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1wfnA17 GLN 9 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 1wfnA17 GLN 9 HG3 0.01 0.04 0.09 -0.04 2.39 2.49 1wfnA17 GLN 9 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 1wfnA17 GLN 9 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1wfnA17 LEU 10 H 0.01 0.28 0.15 -0.55 8.37 8.27 1wfnA17 LEU 10 HA 0.01 0.14 0.62 -0.75 4.35 4.36 1wfnA17 LEU 10 HB2 0.01 -0.07 -0.10 -0.04 1.64 1.44 1wfnA17 LEU 10 HB3 0.01 0.05 0.16 -0.04 1.64 1.82 1wfnA17 LEU 10 HG 0.01 0.29 0.15 -0.04 1.64 2.05 1wfnA17 LEU 10 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1wfnA17 LEU 10 HD23 0.01 -0.05 0.12 -0.04 0.89 0.93 1wfnA17 VAL 11 H 0.01 0.10 0.16 -0.55 8.24 7.96 1wfnA17 VAL 11 HA 0.01 0.14 0.66 -0.75 4.13 4.19 1wfnA17 VAL 11 HB 0.01 0.00 0.08 -0.04 2.12 2.17 1wfnA17 VAL 11 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1wfnA17 VAL 11 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 1wfnA17 ARG 12 H 0.03 0.16 0.18 -0.55 8.46 8.27 1wfnA17 ARG 12 HA 0.03 0.16 0.94 -0.75 4.34 4.72 1wfnA17 ARG 12 HB2 0.04 -0.04 0.17 -0.04 1.90 2.03 1wfnA17 ARG 12 HB3 0.09 0.10 0.01 -0.04 1.80 1.95 1wfnA17 ARG 12 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 1wfnA17 ARG 12 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 1wfnA17 ARG 12 HD2 0.02 0.03 -0.10 -0.04 3.22 3.13 1wfnA17 ARG 12 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1wfnA17 THR 13 H 0.04 0.12 0.12 -0.55 8.28 8.02 1wfnA17 THR 13 HA 0.08 0.21 0.85 -0.75 4.39 4.78 1wfnA17 THR 13 HB 0.04 -0.06 0.12 -0.04 4.32 4.38 1wfnA17 THR 13 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 1wfnA17 HIS 14 H 0.10 0.24 0.12 -0.55 8.41 8.33 1wfnA17 HIS 14 HA 0.00 0.13 0.68 -0.75 4.63 4.69 1wfnA17 HIS 14 HB2 0.00 -0.06 -0.12 -0.04 3.26 3.04 1wfnA17 HIS 14 HB3 0.00 0.01 -0.07 -0.04 3.20 3.10 1wfnA17 HIS 14 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.90 1wfnA17 HIS 14 HE1 0.01 -0.04 -0.00 -0.04 7.75 7.67 1wfnA17 GLU 15 H -0.09 0.34 0.13 -0.55 8.60 8.44 1wfnA17 GLU 15 HA 0.02 0.14 0.88 -0.75 4.29 4.58 1wfnA17 GLU 15 HB2 -0.03 0.10 -0.06 -0.04 2.09 2.06 1wfnA17 GLU 15 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1wfnA17 GLU 15 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1wfnA17 GLU 15 HG3 0.01 0.09 -0.69 -0.04 2.34 1.71 1wfnA17 ASP 16 H 0.01 0.08 0.13 -0.55 8.40 8.06 1wfnA17 ASP 16 HA 0.01 0.03 0.35 -0.75 4.63 4.27 1wfnA17 ASP 16 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1wfnA17 ASP 16 HB3 -0.00 -0.10 0.14 -0.04 2.70 2.70 1wfnA17 VAL 17 H -0.01 -0.06 -0.11 -0.55 8.24 7.51 1wfnA17 VAL 17 HA -0.02 -0.00 0.23 -0.75 4.13 3.59 1wfnA17 VAL 17 HB -0.02 0.05 -0.28 -0.04 2.12 1.83 1wfnA17 VAL 17 HG13 -0.02 0.01 -0.34 -0.04 0.97 0.58 1wfnA17 VAL 17 HG23 -0.02 -0.03 -0.04 -0.04 0.95 0.82 1wfnA17 PRO 18 HA -0.03 0.42 0.47 -0.51 4.44 4.79 1wfnA17 PRO 18 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.12 1wfnA17 PRO 18 HB3 -0.00 0.14 -0.10 -0.04 2.02 2.02 1wfnA17 PRO 18 HG2 -0.02 -0.03 -0.18 -0.04 2.03 1.76 1wfnA17 PRO 18 HG3 -0.03 0.01 -0.20 -0.04 2.03 1.76 1wfnA17 PRO 18 HD2 -0.02 0.03 0.01 -0.04 3.68 3.66 1wfnA17 PRO 18 HD3 -0.02 0.06 0.10 -0.04 3.65 3.74 1wfnA17 GLY 19 H -0.01 0.02 -0.03 -0.55 8.43 7.87 1wfnA17 GLY 19 HA2 -0.03 0.07 0.76 -0.51 4.01 4.30 1wfnA17 GLY 19 HA3 -0.03 0.04 0.36 -0.51 4.01 3.87 1wfnA17 PRO 20 HA -0.03 0.06 0.36 -0.51 4.44 4.31 1wfnA17 PRO 20 HB2 -0.00 0.19 -0.03 -0.04 2.28 2.41 1wfnA17 PRO 20 HB3 -0.02 0.01 -0.05 -0.04 2.02 1.92 1wfnA17 PRO 20 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 1wfnA17 PRO 20 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1wfnA17 PRO 20 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 1wfnA17 PRO 20 HD3 -0.02 0.09 0.20 -0.04 3.65 3.88 1wfnA17 VAL 21 H -0.06 0.09 0.05 -0.55 8.24 7.77 1wfnA17 VAL 21 HA 0.06 0.04 0.24 -0.75 4.13 3.72 1wfnA17 VAL 21 HB 0.06 -0.06 0.14 -0.04 2.12 2.22 1wfnA17 VAL 21 HG13 -0.18 0.01 -0.07 -0.04 0.97 0.69 1wfnA17 VAL 21 HG23 -0.18 0.02 -0.08 -0.04 0.95 0.66 1wfnA17 GLY 22 H 0.11 0.28 -0.10 -0.55 8.43 8.17 1wfnA17 GLY 22 HA2 0.08 0.11 0.26 -0.51 4.01 3.95 1wfnA17 GLY 22 HA3 0.11 -0.10 0.31 -0.51 4.01 3.82 1wfnA17 HIS 23 H 0.12 0.11 0.06 -0.55 8.41 8.15 1wfnA17 HIS 23 HA 0.02 0.16 0.76 -0.75 4.63 4.82 1wfnA17 HIS 23 HB2 0.02 0.05 0.05 -0.04 3.26 3.34 1wfnA17 HIS 23 HB3 0.02 -0.03 -0.21 -0.04 3.20 2.93 1wfnA17 HIS 23 HD2 0.01 -0.09 -0.01 -0.04 6.97 6.83 1wfnA17 HIS 23 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1wfnA17 LEU 24 H -0.00 0.12 0.04 -0.55 8.37 7.98 1wfnA17 LEU 24 HA -0.14 0.05 0.44 -0.75 4.35 3.94 1wfnA17 LEU 24 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1wfnA17 LEU 24 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.52 1wfnA17 LEU 24 HG 0.03 0.12 -0.05 -0.04 1.64 1.70 1wfnA17 LEU 24 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.80 1wfnA17 LEU 24 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.75 1wfnA17 SER 25 H -0.48 0.22 0.40 -0.55 8.46 8.06 1wfnA17 SER 25 HA -0.23 0.15 0.82 -0.75 4.49 4.47 1wfnA17 SER 25 HB2 -0.57 0.15 -0.10 -0.04 3.95 3.39 1wfnA17 SER 25 HB3 -0.25 -0.08 0.02 -0.04 3.93 3.58 1wfnA17 PHE 26 H 0.05 0.29 0.24 -0.55 8.34 8.36 1wfnA17 PHE 26 HA 0.00 0.32 0.99 -0.75 4.62 5.18 1wfnA17 PHE 26 HB2 0.02 -0.02 -0.04 -0.04 3.15 3.06 1wfnA17 PHE 26 HB3 0.01 -0.02 -0.02 -0.04 3.06 2.98 1wfnA17 PHE 26 HD2 0.04 0.03 -0.25 -0.04 7.28 7.06 1wfnA17 PHE 26 HE2 0.10 -0.02 -0.18 -0.04 7.38 7.23 1wfnA17 PHE 26 HZ 0.10 0.01 0.00 -0.04 7.32 7.39 1wfnA17 SER 27 H 0.12 0.67 0.32 -0.55 8.46 9.03 1wfnA17 SER 27 HA 0.05 0.10 0.66 -0.75 4.49 4.55 1wfnA17 SER 27 HB2 -0.00 -0.01 -0.10 -0.04 3.95 3.80 1wfnA17 SER 27 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 1wfnA17 GLU 28 H 0.01 0.17 0.17 -0.55 8.60 8.41 1wfnA17 GLU 28 HA -0.01 0.08 0.37 -0.75 4.29 3.97 1wfnA17 GLU 28 HB2 -0.02 0.17 -0.01 -0.04 2.09 2.19 1wfnA17 GLU 28 HB3 -0.03 -0.00 0.21 -0.04 1.99 2.13 1wfnA17 GLU 28 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1wfnA17 GLU 28 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.20 1wfnA17 ILE 29 H -0.00 0.06 0.03 -0.55 8.25 7.79 1wfnA17 ILE 29 HA -0.05 0.18 0.80 -0.75 4.18 4.36 1wfnA17 ILE 29 HB -0.02 0.06 0.08 -0.04 1.89 1.96 1wfnA17 ILE 29 HG12 0.02 -0.04 -0.26 -0.04 1.49 1.16 1wfnA17 ILE 29 HG13 0.03 -0.03 -0.12 -0.04 1.21 1.05 1wfnA17 ILE 29 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.71 1wfnA17 ILE 29 HD13 -0.05 0.04 -0.17 -0.04 0.88 0.65 1wfnA17 LEU 30 H -0.07 0.58 0.28 -0.55 8.37 8.61 1wfnA17 LEU 30 HA -0.04 0.31 0.98 -0.75 4.35 4.85 1wfnA17 LEU 30 HB2 -0.07 -0.13 0.30 -0.04 1.64 1.70 1wfnA17 LEU 30 HB3 -0.04 -0.04 0.23 -0.04 1.64 1.75 1wfnA17 LEU 30 HG -0.05 -0.03 0.01 -0.04 1.64 1.54 1wfnA17 LEU 30 HD13 -0.03 0.05 -0.05 -0.04 0.93 0.85 1wfnA17 LEU 30 HD23 -0.05 0.03 -0.25 -0.04 0.89 0.59 1wfnA17 ASP 31 H -0.05 0.05 0.16 -0.55 8.40 8.01 1wfnA17 ASP 31 HA -0.03 0.20 0.75 -0.75 4.63 4.80 1wfnA17 ASP 31 HB2 -0.02 0.02 -0.12 -0.04 2.71 2.55 1wfnA17 ASP 31 HB3 -0.02 0.05 -0.29 -0.04 2.70 2.40 1wfnA17 THR 32 H -0.08 -0.05 0.10 -0.55 8.28 7.70 1wfnA17 THR 32 HA -0.17 0.19 0.37 -0.75 4.39 4.02 1wfnA17 THR 32 HB -0.09 0.07 -0.15 -0.04 4.32 4.11 1wfnA17 THR 32 HG23 -0.03 0.06 -0.56 -0.04 1.22 0.65 1wfnA17 SER 33 H -0.13 0.01 0.05 -0.55 8.46 7.84 1wfnA17 SER 33 HA -0.23 0.42 0.92 -0.75 4.49 4.84 1wfnA17 SER 33 HB2 -0.12 0.13 0.02 -0.04 3.95 3.94 1wfnA17 SER 33 HB3 -0.13 0.04 0.03 -0.04 3.93 3.84 1wfnA17 LEU 34 H -0.20 0.72 0.26 -0.55 8.37 8.61 1wfnA17 LEU 34 HA -0.06 0.31 0.56 -0.75 4.35 4.40 1wfnA17 LEU 34 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.53 1wfnA17 LEU 34 HB3 -0.13 -0.08 -0.36 -0.04 1.64 1.03 1wfnA17 LEU 34 HG -0.20 -0.08 -0.17 -0.04 1.64 1.15 1wfnA17 LEU 34 HD13 0.09 0.02 -0.42 -0.04 0.93 0.57 1wfnA17 LEU 34 HD23 -0.32 0.00 -0.27 -0.04 0.89 0.26 1wfnA17 LYS 35 H 0.02 0.50 0.21 -0.55 8.42 8.59 1wfnA17 LYS 35 HA 0.01 0.19 1.22 -0.75 4.32 5.00 1wfnA17 LYS 35 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1wfnA17 LYS 35 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1wfnA17 LYS 35 HG2 -0.08 0.00 -0.55 -0.04 1.46 0.79 1wfnA17 LYS 35 HG3 -0.09 -0.04 -0.13 -0.04 1.46 1.15 1wfnA17 LYS 35 HD2 -0.07 0.14 -0.20 -0.04 1.69 1.53 1wfnA17 LYS 35 HD3 -0.11 -0.11 -0.22 -0.04 1.68 1.20 1wfnA17 LYS 35 HE2 -0.07 -0.02 -0.13 -0.04 2.99 2.72 1wfnA17 LYS 35 HE3 -0.12 -0.01 -0.12 -0.04 2.99 2.70 1wfnA17 VAL 36 H 0.12 0.87 0.51 -0.55 8.24 9.20 1wfnA17 VAL 36 HA -0.07 0.35 1.22 -0.75 4.13 4.88 1wfnA17 VAL 36 HB 0.11 0.05 0.08 -0.04 2.12 2.32 1wfnA17 VAL 36 HG13 0.43 -0.05 0.00 -0.04 0.97 1.31 1wfnA17 VAL 36 HG23 0.35 -0.04 -0.14 -0.04 0.95 1.07 1wfnA17 SER 37 H -0.28 0.55 0.31 -0.55 8.46 8.50 1wfnA17 SER 37 HA -0.55 0.18 0.85 -0.75 4.49 4.21 1wfnA17 SER 37 HB2 -0.27 -0.01 -0.02 -0.04 3.95 3.61 1wfnA17 SER 37 HB3 -0.19 -0.06 -0.37 -0.04 3.93 3.28 1wfnA17 TRP 38 H -0.86 0.67 0.29 -0.55 7.97 7.53 1wfnA17 TRP 38 HA -0.24 0.27 0.80 -0.75 4.62 4.69 1wfnA17 TRP 38 HB2 -0.17 -0.15 0.05 -0.04 3.23 2.91 1wfnA17 TRP 38 HB3 -0.20 -0.02 -0.15 -0.04 3.23 2.82 1wfnA17 TRP 38 HD1 -0.50 0.13 -0.24 -0.04 7.22 6.57 1wfnA17 TRP 38 HE1 -1.52 0.10 -0.05 -0.04 10.20 8.69 1wfnA17 TRP 38 HE3 -0.16 -0.10 -0.24 -0.04 7.59 7.05 1wfnA17 TRP 38 HZ2 0.01 0.07 -0.27 -0.04 7.44 7.21 1wfnA17 TRP 38 HZ3 0.03 -0.08 -0.24 -0.04 7.13 6.80 1wfnA17 TRP 38 HH2 0.06 -0.04 -0.36 -0.04 7.19 6.80 1wfnA17 GLN 39 H 0.17 -0.05 0.16 -0.55 8.47 8.20 1wfnA17 GLN 39 HA -0.01 0.29 0.97 -0.75 4.36 4.85 1wfnA17 GLN 39 HB2 0.10 -0.13 0.10 -0.04 2.15 2.18 1wfnA17 GLN 39 HB3 0.07 0.13 0.09 -0.04 2.02 2.27 1wfnA17 GLN 39 HG2 0.00 0.05 0.07 -0.04 2.40 2.48 1wfnA17 GLN 39 HG3 0.03 0.02 -0.13 -0.04 2.39 2.27 1wfnA17 GLN 39 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1wfnA17 GLN 39 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1wfnA17 GLU 40 H 0.07 0.15 0.13 -0.55 8.60 8.40 1wfnA17 GLU 40 HA 0.21 0.17 0.59 -0.75 4.29 4.51 1wfnA17 GLU 40 HB2 0.09 -0.05 0.13 -0.04 2.09 2.22 1wfnA17 GLU 40 HB3 0.10 0.06 -0.04 -0.04 1.99 2.07 1wfnA17 GLU 40 HG2 0.22 0.04 0.04 -0.04 2.34 2.60 1wfnA17 GLU 40 HG3 0.29 0.01 -0.04 -0.04 2.34 2.56 1wfnA17 PRO 41 HA 0.07 0.16 0.42 -0.51 4.44 4.58 1wfnA17 PRO 41 HB2 0.05 -0.23 -0.25 -0.04 2.28 1.81 1wfnA17 PRO 41 HB3 0.06 0.39 -0.40 -0.04 2.02 2.03 1wfnA17 PRO 41 HG2 0.12 0.01 -0.13 -0.04 2.03 1.99 1wfnA17 PRO 41 HG3 0.16 0.10 -0.15 -0.04 2.03 2.10 1wfnA17 PRO 41 HD2 0.24 0.08 0.16 -0.04 3.68 4.12 1wfnA17 PRO 41 HD3 0.29 0.22 0.24 -0.04 3.65 4.37 1wfnA17 GLY 42 H 0.04 0.24 0.13 -0.55 8.43 8.29 1wfnA17 GLY 42 HA2 0.04 0.14 0.51 -0.51 4.01 4.19 1wfnA17 GLY 42 HA3 0.03 0.07 0.34 -0.51 4.01 3.93 1wfnA17 GLU 43 H 0.02 0.08 -0.27 -0.55 8.60 7.88 1wfnA17 GLU 43 HA -0.01 0.22 0.75 -0.75 4.29 4.50 1wfnA17 GLU 43 HB2 -0.03 -0.09 0.11 -0.04 2.09 2.04 1wfnA17 GLU 43 HB3 -0.06 0.12 0.20 -0.04 1.99 2.21 1wfnA17 GLU 43 HG2 -0.03 -0.04 -0.08 -0.04 2.34 2.14 1wfnA17 GLU 43 HG3 -0.11 0.03 0.03 -0.04 2.34 2.25 1wfnA17 LYS 44 H 0.03 0.28 -0.77 -0.55 8.42 7.40 1wfnA17 LYS 44 HA 0.03 0.00 0.19 -0.75 4.32 3.78 1wfnA17 LYS 44 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 1wfnA17 LYS 44 HB3 0.02 0.12 0.05 -0.04 1.79 1.94 1wfnA17 LYS 44 HG2 0.07 -0.03 0.04 -0.04 1.46 1.49 1wfnA17 LYS 44 HG3 0.05 0.12 0.06 -0.04 1.46 1.64 1wfnA17 LYS 44 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 1wfnA17 LYS 44 HD3 0.05 -0.05 0.07 -0.04 1.68 1.71 1wfnA17 LYS 44 HE2 0.10 -0.04 0.03 -0.04 2.99 3.04 1wfnA17 LYS 44 HE3 0.10 0.09 -0.03 -0.04 2.99 3.10 1wfnA17 ASN 45 H 0.01 -0.02 -0.62 -0.55 8.53 7.36 1wfnA17 ASN 45 HA 0.01 -0.08 0.24 -0.75 4.76 4.18 1wfnA17 ASN 45 HB2 -0.02 0.08 -0.38 -0.04 2.88 2.52 1wfnA17 ASN 45 HB3 -0.01 0.11 0.27 -0.04 2.79 3.11 1wfnA17 ASN 45 HD21 -0.04 0.31 0.05 -0.04 7.03 7.32 1wfnA17 ASN 45 HD22 -0.09 -0.15 0.05 -0.04 7.74 7.51 1wfnA17 GLY 46 H 0.01 0.05 -0.24 -0.55 8.43 7.70 1wfnA17 GLY 46 HA2 0.00 -0.02 0.22 -0.51 4.01 3.71 1wfnA17 GLY 46 HA3 -0.00 0.14 0.87 -0.51 4.01 4.51 1wfnA17 ILE 47 H -0.01 0.11 0.13 -0.55 8.25 7.94 1wfnA17 ILE 47 HA -0.00 0.16 0.93 -0.75 4.18 4.51 1wfnA17 ILE 47 HB -0.01 -0.05 0.15 -0.04 1.89 1.94 1wfnA17 ILE 47 HG12 0.00 -0.07 -0.13 -0.04 1.49 1.25 1wfnA17 ILE 47 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 1wfnA17 ILE 47 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.79 1wfnA17 ILE 47 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1wfnA17 LEU 48 H -0.02 0.15 0.14 -0.55 8.37 8.09 1wfnA17 LEU 48 HA -0.09 0.15 0.63 -0.75 4.35 4.29 1wfnA17 LEU 48 HB2 -0.09 -0.03 0.16 -0.04 1.64 1.64 1wfnA17 LEU 48 HB3 -0.33 0.02 0.12 -0.04 1.64 1.42 1wfnA17 LEU 48 HG -0.00 -0.01 0.10 -0.04 1.64 1.68 1wfnA17 LEU 48 HD13 0.14 0.00 0.03 -0.04 0.93 1.06 1wfnA17 LEU 48 HD23 -0.04 0.06 -0.09 -0.04 0.89 0.78 1wfnA17 THR 49 H -0.10 0.68 0.36 -0.55 8.28 8.67 1wfnA17 THR 49 HA -0.04 0.10 0.73 -0.75 4.39 4.42 1wfnA17 THR 49 HB -0.04 -0.05 -0.02 -0.04 4.32 4.17 1wfnA17 THR 49 HG23 -0.04 0.02 -0.28 -0.04 1.22 0.88 1wfnA17 GLY 50 H -0.22 0.37 0.18 -0.55 8.43 8.21 1wfnA17 GLY 50 HA2 -0.09 -0.14 -0.27 -0.51 4.01 3.00 1wfnA17 GLY 50 HA3 -0.00 0.25 0.56 -0.51 4.01 4.31 1wfnA17 TYR 51 H 0.25 0.47 0.13 -0.55 8.29 8.60 1wfnA17 TYR 51 HA 0.02 0.09 1.09 -0.75 4.56 5.01 1wfnA17 TYR 51 HB2 0.41 -0.04 0.04 -0.04 3.06 3.43 1wfnA17 TYR 51 HB3 -0.10 0.09 0.03 -0.04 2.98 2.96 1wfnA17 TYR 51 HD2 0.13 0.23 -0.00 -0.04 7.15 7.47 1wfnA17 TYR 51 HE2 0.14 -0.03 -0.14 -0.04 6.85 6.78 1wfnA17 ARG 52 H 0.01 0.48 0.11 -0.55 8.46 8.51 1wfnA17 ARG 52 HA -0.02 0.28 1.21 -0.75 4.34 5.05 1wfnA17 ARG 52 HB2 0.08 -0.02 -0.05 -0.04 1.90 1.86 1wfnA17 ARG 52 HB3 -0.04 -0.08 0.08 -0.04 1.80 1.72 1wfnA17 ARG 52 HG2 -0.16 -0.05 -0.23 -0.04 1.67 1.19 1wfnA17 ARG 52 HG3 -0.32 0.25 0.06 -0.04 1.67 1.63 1wfnA17 ARG 52 HD2 -0.42 -0.02 -0.07 -0.04 3.22 2.66 1wfnA17 ARG 52 HD3 0.13 -0.04 -0.07 -0.04 3.22 3.19 1wfnA17 ILE 53 H -0.14 0.36 0.21 -0.55 8.25 8.14 1wfnA17 ILE 53 HA -0.19 0.42 1.12 -0.75 4.18 4.79 1wfnA17 ILE 53 HB 0.02 -0.00 -0.17 -0.04 1.89 1.69 1wfnA17 ILE 53 HG12 0.28 -0.06 -0.27 -0.04 1.49 1.40 1wfnA17 ILE 53 HG13 0.10 0.05 -0.15 -0.04 1.21 1.16 1wfnA17 ILE 53 HG23 -0.24 -0.01 -0.09 -0.04 0.93 0.54 1wfnA17 ILE 53 HD13 0.58 -0.01 -0.20 -0.04 0.88 1.21 1wfnA17 SER 54 H -0.04 0.42 0.21 -0.55 8.46 8.51 1wfnA17 SER 54 HA -0.39 0.05 0.64 -0.75 4.49 4.04 1wfnA17 SER 54 HB2 -0.17 -0.06 0.05 -0.04 3.95 3.72 1wfnA17 SER 54 HB3 -0.27 0.28 0.18 -0.04 3.93 4.09 1wfnA17 TRP 55 H -0.58 0.18 0.10 -0.55 7.97 7.12 1wfnA17 TRP 55 HA 0.09 0.22 0.90 -0.75 4.62 5.08 1wfnA17 TRP 55 HB2 0.07 0.01 -0.15 -0.04 3.23 3.12 1wfnA17 TRP 55 HB3 0.09 -0.06 -0.10 -0.04 3.23 3.13 1wfnA17 TRP 55 HD1 0.05 0.04 -0.22 -0.04 7.22 7.06 1wfnA17 TRP 55 HE1 0.02 0.11 -0.11 -0.04 10.20 10.18 1wfnA17 TRP 55 HE3 0.09 -0.05 -0.17 -0.04 7.59 7.42 1wfnA17 TRP 55 HZ2 0.12 0.11 0.07 -0.04 7.44 7.70 1wfnA17 TRP 55 HZ3 0.11 0.00 -0.14 -0.04 7.13 7.06 1wfnA17 TRP 55 HH2 0.56 0.03 0.00 -0.04 7.19 7.74 1wfnA17 GLU 56 H 0.23 0.56 0.22 -0.55 8.60 9.07 1wfnA17 GLU 56 HA 0.19 0.52 0.97 -0.75 4.29 5.21 1wfnA17 GLU 56 HB2 -0.00 0.08 -0.03 -0.04 2.09 2.10 1wfnA17 GLU 56 HB3 -0.03 -0.11 -0.13 -0.04 1.99 1.68 1wfnA17 GLU 56 HG2 0.06 0.13 0.19 -0.04 2.34 2.68 1wfnA17 GLU 56 HG3 0.00 0.15 -0.08 -0.04 2.34 2.38 1wfnA17 GLU 57 H 0.04 0.18 0.12 -0.55 8.60 8.39 1wfnA17 GLU 57 HA -0.72 0.11 0.41 -0.75 4.29 3.34 1wfnA17 GLU 57 HB2 -0.12 0.01 0.10 -0.04 2.09 2.04 1wfnA17 GLU 57 HB3 -0.17 -0.12 -0.00 -0.04 1.99 1.66 1wfnA17 GLU 57 HG2 -1.37 0.01 0.01 -0.04 2.34 0.95 1wfnA17 GLU 57 HG3 -0.18 0.01 0.01 -0.04 2.34 2.13 1wfnA17 TYR 58 H -0.07 0.37 0.23 -0.55 8.29 8.27 1wfnA17 TYR 58 HA -0.05 0.05 0.28 -0.75 4.56 4.08 1wfnA17 TYR 58 HB2 -0.08 0.00 0.08 -0.04 3.06 3.03 1wfnA17 TYR 58 HB3 -0.09 -0.12 0.17 -0.04 2.98 2.90 1wfnA17 TYR 58 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.02 1wfnA17 TYR 58 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 1wfnA17 ASN 59 H -0.02 0.08 -0.18 -0.55 8.53 7.86 1wfnA17 ASN 59 HA -0.27 0.28 0.84 -0.75 4.76 4.86 1wfnA17 ASN 59 HB2 -0.65 0.01 -0.10 -0.04 2.88 2.10 1wfnA17 ASN 59 HB3 -0.11 -0.02 0.16 -0.04 2.79 2.78 1wfnA17 ASN 59 HD21 -0.11 -0.01 0.00 -0.04 7.03 6.88 1wfnA17 ASN 59 HD22 -0.10 -0.00 -0.00 -0.04 7.74 7.60 1wfnA17 ARG 60 H -0.09 0.46 -0.44 -0.55 8.46 7.84 1wfnA17 ARG 60 HA -0.05 0.11 0.60 -0.75 4.34 4.25 1wfnA17 ARG 60 HB2 -0.04 -0.04 0.00 -0.04 1.90 1.78 1wfnA17 ARG 60 HB3 -0.02 0.02 0.04 -0.04 1.80 1.80 1wfnA17 ARG 60 HG2 -0.03 0.35 -0.41 -0.04 1.67 1.54 1wfnA17 ARG 60 HG3 -0.06 -0.28 -0.68 -0.04 1.67 0.62 1wfnA17 ARG 60 HD2 -0.08 -0.04 -0.06 -0.04 3.22 3.00 1wfnA17 ARG 60 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.10 1wfnA17 THR 61 H -0.04 0.20 0.08 -0.55 8.28 7.97 1wfnA17 THR 61 HA -0.04 0.22 0.59 -0.75 4.39 4.41 1wfnA17 THR 61 HB -0.04 0.00 0.05 -0.04 4.32 4.29 1wfnA17 THR 61 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.15 1wfnA17 ASN 62 H -0.02 0.03 -0.05 -0.55 8.53 7.95 1wfnA17 ASN 62 HA -0.02 0.11 0.36 -0.75 4.76 4.46 1wfnA17 ASN 62 HB2 -0.00 -0.03 0.00 -0.04 2.88 2.81 1wfnA17 ASN 62 HB3 0.00 0.07 0.06 -0.04 2.79 2.88 1wfnA17 ASN 62 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.01 1wfnA17 ASN 62 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1wfnA17 THR 63 H 0.00 0.03 -0.93 -0.55 8.28 6.83 1wfnA17 THR 63 HA 0.06 0.27 0.82 -0.75 4.39 4.78 1wfnA17 THR 63 HB 0.23 0.05 0.15 -0.04 4.32 4.70 1wfnA17 THR 63 HG23 0.06 -0.03 -0.18 -0.04 1.22 1.03 1wfnA17 ARG 64 H -0.05 0.32 -0.31 -0.55 8.46 7.87 1wfnA17 ARG 64 HA -0.12 0.16 0.77 -0.75 4.34 4.40 1wfnA17 ARG 64 HB2 -0.08 0.07 0.17 -0.04 1.90 2.03 1wfnA17 ARG 64 HB3 -0.12 -0.03 -0.00 -0.04 1.80 1.61 1wfnA17 ARG 64 HG2 -0.14 -0.03 0.01 -0.04 1.67 1.47 1wfnA17 ARG 64 HG3 -0.09 -0.06 -0.01 -0.04 1.67 1.46 1wfnA17 ARG 64 HD2 -0.14 -0.08 -0.14 -0.04 3.22 2.82 1wfnA17 ARG 64 HD3 -0.24 0.12 -0.20 -0.04 3.22 2.86 1wfnA17 VAL 65 H -0.43 0.15 0.16 -0.55 8.24 7.57 1wfnA17 VAL 65 HA -0.46 0.21 0.89 -0.75 4.13 4.01 1wfnA17 VAL 65 HB -1.91 -0.24 0.09 -0.04 2.12 0.03 1wfnA17 VAL 65 HG13 -1.15 0.00 -0.00 -0.04 0.97 -0.23 1wfnA17 VAL 65 HG23 -0.71 0.14 -0.21 -0.04 0.95 0.13 1wfnA17 THR 66 H -0.60 0.22 0.13 -0.55 8.28 7.48 1wfnA17 THR 66 HA -0.45 0.22 0.91 -0.75 4.39 4.31 1wfnA17 THR 66 HB -0.27 -0.02 0.09 -0.04 4.32 4.08 1wfnA17 THR 66 HG23 -0.35 0.01 -0.09 -0.04 1.22 0.75 1wfnA17 HIS 67 H -0.43 0.59 0.31 -0.55 8.41 8.34 1wfnA17 HIS 67 HA -0.26 0.18 0.97 -0.75 4.63 4.77 1wfnA17 HIS 67 HB2 -0.37 0.04 0.02 -0.04 3.26 2.90 1wfnA17 HIS 67 HB3 -0.23 -0.00 -0.03 -0.04 3.20 2.89 1wfnA17 HIS 67 HD2 0.04 -0.01 0.18 -0.04 6.97 7.14 1wfnA17 HIS 67 HE1 0.48 0.01 0.00 -0.04 7.75 8.20 1wfnA17 TYR 68 H 0.19 0.21 0.18 -0.55 8.29 8.32 1wfnA17 TYR 68 HA 0.06 0.25 1.09 -0.75 4.56 5.21 1wfnA17 TYR 68 HB2 0.07 -0.03 0.13 -0.04 3.06 3.18 1wfnA17 TYR 68 HB3 0.04 0.06 -0.05 -0.04 2.98 2.99 1wfnA17 TYR 68 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 1wfnA17 TYR 68 HE2 -0.03 0.00 -0.11 -0.04 6.85 6.68 1wfnA17 LEU 69 H 0.24 1.02 0.42 -0.55 8.37 9.50 1wfnA17 LEU 69 HA 0.20 0.18 1.03 -0.75 4.35 5.01 1wfnA17 LEU 69 HB2 0.44 0.07 0.06 -0.04 1.64 2.16 1wfnA17 LEU 69 HB3 0.27 -0.03 0.14 -0.04 1.64 1.98 1wfnA17 LEU 69 HG 0.21 -0.07 -0.27 -0.04 1.64 1.47 1wfnA17 LEU 69 HD13 0.56 -0.01 -0.27 -0.04 0.93 1.17 1wfnA17 LEU 69 HD23 0.28 0.02 -0.13 -0.04 0.89 1.03 1wfnA17 PRO 70 HA 0.08 0.35 0.67 -0.51 4.44 5.02 1wfnA17 PRO 70 HB2 0.08 -0.08 0.14 -0.04 2.28 2.38 1wfnA17 PRO 70 HB3 0.07 0.13 0.17 -0.04 2.02 2.34 1wfnA17 PRO 70 HG2 0.10 -0.05 0.10 -0.04 2.03 2.13 1wfnA17 PRO 70 HG3 0.08 0.11 0.12 -0.04 2.03 2.30 1wfnA17 PRO 70 HD2 0.17 0.07 0.27 -0.04 3.68 4.15 1wfnA17 PRO 70 HD3 0.14 0.21 0.29 -0.04 3.65 4.26 1wfnA17 ASN 71 H 0.04 0.29 -0.01 -0.55 8.53 8.31 1wfnA17 ASN 71 HA 0.00 0.15 0.43 -0.75 4.76 4.59 1wfnA17 ASN 71 HB2 -0.00 -0.05 0.10 -0.04 2.88 2.88 1wfnA17 ASN 71 HB3 -0.10 -0.01 -0.49 -0.04 2.79 2.15 1wfnA17 ASN 71 HD21 0.00 0.03 0.07 -0.04 7.03 7.10 1wfnA17 ASN 71 HD22 0.01 -0.10 -0.00 -0.04 7.74 7.61 1wfnA17 VAL 72 H 0.15 -0.10 -0.75 -0.55 8.24 6.99 1wfnA17 VAL 72 HA 0.09 0.24 0.86 -0.75 4.13 4.56 1wfnA17 VAL 72 HB 0.04 0.02 0.05 -0.04 2.12 2.19 1wfnA17 VAL 72 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1wfnA17 VAL 72 HG23 0.05 0.00 -0.07 -0.04 0.95 0.90 1wfnA17 THR 73 H 0.18 0.08 -0.10 -0.55 8.28 7.89 1wfnA17 THR 73 HA -0.06 0.13 0.89 -0.75 4.39 4.59 1wfnA17 THR 73 HB 0.15 0.01 0.15 -0.04 4.32 4.59 1wfnA17 THR 73 HG23 -0.02 -0.04 0.01 -0.04 1.22 1.13 1wfnA17 LEU 74 H -0.39 0.11 0.19 -0.55 8.37 7.74 1wfnA17 LEU 74 HA -1.37 0.23 0.77 -0.75 4.35 3.22 1wfnA17 LEU 74 HB2 -0.61 0.05 0.07 -0.04 1.64 1.11 1wfnA17 LEU 74 HB3 -0.97 -0.02 -0.10 -0.04 1.64 0.50 1wfnA17 LEU 74 HG -0.18 -0.05 -0.55 -0.04 1.64 0.82 1wfnA17 LEU 74 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.72 1wfnA17 LEU 74 HD23 -0.09 -0.01 -0.38 -0.04 0.89 0.38 1wfnA17 GLU 75 H -0.57 0.06 0.15 -0.55 8.60 7.70 1wfnA17 GLU 75 HA -0.87 0.18 0.89 -0.75 4.29 3.74 1wfnA17 GLU 75 HB2 -0.23 0.13 0.14 -0.04 2.09 2.08 1wfnA17 GLU 75 HB3 -0.38 -0.08 0.14 -0.04 1.99 1.62 1wfnA17 GLU 75 HG2 -0.26 -0.10 0.17 -0.04 2.34 2.11 1wfnA17 GLU 75 HG3 -0.18 0.02 -0.03 -0.04 2.34 2.11 1wfnA17 TYR 76 H 0.00 0.37 0.27 -0.55 8.29 8.38 1wfnA17 TYR 76 HA -0.03 0.16 0.76 -0.75 4.56 4.69 1wfnA17 TYR 76 HB2 0.24 0.05 -0.33 -0.04 3.06 2.98 1wfnA17 TYR 76 HB3 0.31 -0.04 -0.11 -0.04 2.98 3.09 1wfnA17 TYR 76 HD2 0.14 -0.03 -0.32 -0.04 7.15 6.90 1wfnA17 TYR 76 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.75 1wfnA17 ARG 77 H -0.86 0.20 0.12 -0.55 8.46 7.36 1wfnA17 ARG 77 HA -0.13 0.14 0.98 -0.75 4.34 4.57 1wfnA17 ARG 77 HB2 -0.22 -0.01 0.02 -0.04 1.90 1.65 1wfnA17 ARG 77 HB3 -0.38 -0.01 0.15 -0.04 1.80 1.53 1wfnA17 ARG 77 HG2 -0.19 -0.03 -0.15 -0.04 1.67 1.26 1wfnA17 ARG 77 HG3 -0.18 0.14 -0.24 -0.04 1.67 1.35 1wfnA17 ARG 77 HD2 -0.11 0.00 -0.09 -0.04 3.22 2.98 1wfnA17 ARG 77 HD3 -0.11 -0.00 -0.08 -0.04 3.22 2.98 1wfnA17 VAL 78 H -0.09 0.96 0.45 -0.55 8.24 9.00 1wfnA17 VAL 78 HA -0.70 0.09 0.61 -0.75 4.13 3.37 1wfnA17 VAL 78 HB -0.30 0.02 0.10 -0.04 2.12 1.90 1wfnA17 VAL 78 HG13 -1.44 -0.03 -0.14 -0.04 0.97 -0.68 1wfnA17 VAL 78 HG23 0.23 -0.03 -0.15 -0.04 0.95 0.96 1wfnA17 THR 79 H -1.02 0.31 0.23 -0.55 8.28 7.25 1wfnA17 THR 79 HA -0.31 0.29 0.86 -0.75 4.39 4.47 1wfnA17 THR 79 HB -0.11 -0.02 0.07 -0.04 4.32 4.22 1wfnA17 THR 79 HG23 -0.18 0.00 -0.31 -0.04 1.22 0.69 1wfnA17 GLY 80 H -0.13 0.27 0.26 -0.55 8.43 8.28 1wfnA17 GLY 80 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 1wfnA17 GLY 80 HA3 0.09 0.15 0.74 -0.51 4.01 4.48 1wfnA17 LEU 81 H -0.24 0.17 -0.00 -0.55 8.37 7.75 1wfnA17 LEU 81 HA -0.24 0.19 0.46 -0.75 4.35 4.01 1wfnA17 LEU 81 HB2 -0.45 -0.02 -0.02 -0.04 1.64 1.11 1wfnA17 LEU 81 HB3 -1.63 0.01 0.01 -0.04 1.64 -0.01 1wfnA17 LEU 81 HG -0.55 0.00 -0.36 -0.04 1.64 0.69 1wfnA17 LEU 81 HD13 -0.47 -0.01 -0.37 -0.04 0.93 0.04 1wfnA17 LEU 81 HD23 -0.86 0.03 -0.29 -0.04 0.89 -0.27 1wfnA17 THR 82 H -0.05 0.19 0.11 -0.55 8.28 7.98 1wfnA17 THR 82 HA 0.07 0.13 0.79 -0.75 4.39 4.61 1wfnA17 THR 82 HB 0.34 -0.06 -0.07 -0.04 4.32 4.50 1wfnA17 THR 82 HG23 0.08 0.05 -0.02 -0.04 1.22 1.30 1wfnA17 ALA 83 H 0.04 0.07 0.07 -0.55 8.40 8.03 1wfnA17 ALA 83 HA 0.01 0.16 0.54 -0.75 4.34 4.30 1wfnA17 ALA 83 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1wfnA17 LEU 84 H 0.01 0.13 0.00 -0.55 8.37 7.96 1wfnA17 LEU 84 HA 0.01 0.24 0.26 -0.75 4.35 4.11 1wfnA17 LEU 84 HB2 0.01 0.03 -0.07 -0.04 1.64 1.57 1wfnA17 LEU 84 HB3 0.00 -0.01 0.15 -0.04 1.64 1.73 1wfnA17 LEU 84 HG 0.00 -0.13 -0.05 -0.04 1.64 1.42 1wfnA17 LEU 84 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1wfnA17 LEU 84 HD23 -0.00 -0.04 0.10 -0.04 0.89 0.90 1wfnA17 THR 85 H 0.08 0.17 -0.10 -0.55 8.28 7.88 1wfnA17 THR 85 HA 0.02 0.14 0.81 -0.75 4.39 4.61 1wfnA17 THR 85 HB 0.31 0.11 -0.22 -0.04 4.32 4.48 1wfnA17 THR 85 HG23 -0.17 -0.02 -0.17 -0.04 1.22 0.82 1wfnA17 THR 86 H -0.06 0.15 0.12 -0.55 8.28 7.94 1wfnA17 THR 86 HA 0.03 0.14 0.64 -0.75 4.39 4.44 1wfnA17 THR 86 HB -0.10 -0.09 0.14 -0.04 4.32 4.23 1wfnA17 THR 86 HG23 -0.07 0.02 -0.17 -0.04 1.22 0.96 1wfnA17 TYR 87 H 0.14 1.10 0.42 -0.55 8.29 9.40 1wfnA17 TYR 87 HA 0.08 0.11 0.77 -0.75 4.56 4.77 1wfnA17 TYR 87 HB2 -0.04 0.11 0.03 -0.04 3.06 3.13 1wfnA17 TYR 87 HB3 0.06 -0.04 -0.23 -0.04 2.98 2.73 1wfnA17 TYR 87 HD2 0.10 0.11 -0.42 -0.04 7.15 6.90 1wfnA17 TYR 87 HE2 0.10 0.09 -0.07 -0.04 6.85 6.93 1wfnA17 THR 88 H 0.18 0.92 0.14 -0.55 8.28 8.97 1wfnA17 THR 88 HA 0.13 0.33 0.97 -0.75 4.39 5.06 1wfnA17 THR 88 HB 0.08 0.22 0.05 -0.04 4.32 4.63 1wfnA17 THR 88 HG23 0.07 -0.03 -0.26 -0.04 1.22 0.96 1wfnA17 ILE 89 H 0.23 0.46 0.19 -0.55 8.25 8.58 1wfnA17 ILE 89 HA 0.27 0.17 0.80 -0.75 4.18 4.67 1wfnA17 ILE 89 HB 0.61 -0.00 0.08 -0.04 1.89 2.54 1wfnA17 ILE 89 HG12 0.01 0.13 -0.03 -0.04 1.49 1.55 1wfnA17 ILE 89 HG13 0.28 -0.01 -0.13 -0.04 1.21 1.31 1wfnA17 ILE 89 HG23 0.43 -0.02 -0.23 -0.04 0.93 1.08 1wfnA17 ILE 89 HD13 0.26 -0.01 -0.33 -0.04 0.88 0.76 1wfnA17 GLU 90 H 0.08 1.10 0.44 -0.55 8.60 9.68 1wfnA17 GLU 90 HA -0.01 0.25 0.82 -0.75 4.29 4.60 1wfnA17 GLU 90 HB2 -0.06 -0.01 0.16 -0.04 2.09 2.14 1wfnA17 GLU 90 HB3 -0.05 -0.05 -0.16 -0.04 1.99 1.68 1wfnA17 GLU 90 HG2 -0.00 -0.05 -0.15 -0.04 2.34 2.09 1wfnA17 GLU 90 HG3 0.04 -0.01 -0.29 -0.04 2.34 2.03 1wfnA17 VAL 91 H -0.16 0.83 0.28 -0.55 8.24 8.65 1wfnA17 VAL 91 HA -0.48 0.29 1.08 -0.75 4.13 4.27 1wfnA17 VAL 91 HB -0.53 -0.04 0.19 -0.04 2.12 1.70 1wfnA17 VAL 91 HG13 -2.67 0.02 -0.18 -0.04 0.97 -1.91 1wfnA17 VAL 91 HG23 -0.32 -0.01 -0.23 -0.04 0.95 0.35 1wfnA17 ALA 92 H -0.26 1.07 0.42 -0.55 8.40 9.08 1wfnA17 ALA 92 HA -0.13 0.21 1.11 -0.75 4.34 4.78 1wfnA17 ALA 92 HB3 -0.07 0.06 0.07 -0.04 1.41 1.42 1wfnA17 ALA 93 H -0.01 0.41 0.23 -0.55 8.40 8.48 1wfnA17 ALA 93 HA 0.09 0.17 1.11 -0.75 4.34 4.95 1wfnA17 ALA 93 HB3 0.09 0.00 -0.00 -0.04 1.41 1.46 1wfnA17 MET 94 H -0.25 0.58 0.45 -0.55 8.47 8.70 1wfnA17 MET 94 HA -0.05 0.28 1.09 -0.75 4.52 5.09 1wfnA17 MET 94 HB2 -0.07 -0.07 0.01 -0.04 2.15 1.98 1wfnA17 MET 94 HB3 -0.04 -0.00 -0.11 -0.04 2.03 1.84 1wfnA17 MET 94 HG2 0.02 -0.03 -0.26 -0.04 2.63 2.32 1wfnA17 MET 94 HG3 -0.01 -0.17 -0.68 -0.04 2.56 1.67 1wfnA17 MET 94 HE3 0.12 -0.00 -0.17 -0.04 2.10 2.00 1wfnA17 THR 95 H -0.04 0.68 0.35 -0.55 8.28 8.72 1wfnA17 THR 95 HA -0.06 0.18 1.01 -0.75 4.39 4.76 1wfnA17 THR 95 HB -0.03 -0.14 0.14 -0.04 4.32 4.25 1wfnA17 THR 95 HG23 -0.04 0.02 -0.35 -0.04 1.22 0.81 1wfnA17 SER 96 H -0.02 0.20 0.19 -0.55 8.46 8.27 1wfnA17 SER 96 HA -0.02 0.14 0.49 -0.75 4.49 4.34 1wfnA17 SER 96 HB2 -0.01 0.02 0.18 -0.04 3.95 4.09 1wfnA17 SER 96 HB3 -0.02 0.02 0.18 -0.04 3.93 4.07 1wfnA17 LYS 97 H -0.02 -0.11 -0.51 -0.55 8.42 7.23 1wfnA17 LYS 97 HA -0.02 0.21 0.90 -0.75 4.32 4.67 1wfnA17 LYS 97 HB2 -0.01 0.01 0.01 -0.04 1.87 1.84 1wfnA17 LYS 97 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1wfnA17 LYS 97 HG2 -0.01 -0.06 -0.18 -0.04 1.46 1.17 1wfnA17 LYS 97 HG3 -0.02 0.02 -0.27 -0.04 1.46 1.16 1wfnA17 LYS 97 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.62 1wfnA17 LYS 97 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 1wfnA17 LYS 97 HE2 -0.02 -0.02 -0.49 -0.04 2.99 2.42 1wfnA17 LYS 97 HE3 -0.01 -0.00 -0.15 -0.04 2.99 2.78 1wfnA17 GLY 98 H -0.03 0.01 0.07 -0.55 8.43 7.94 1wfnA17 GLY 98 HA2 -0.03 0.10 0.28 -0.51 4.01 3.85 1wfnA17 GLY 98 HA3 -0.02 0.13 0.57 -0.51 4.01 4.18 1wfnA17 GLN 99 H -0.01 0.13 0.19 -0.55 8.47 8.23 1wfnA17 GLN 99 HA -0.02 0.30 1.07 -0.75 4.36 4.95 1wfnA17 GLN 99 HB2 0.02 -0.08 0.05 -0.04 2.15 2.09 1wfnA17 GLN 99 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.03 1wfnA17 GLN 99 HG2 -0.02 0.16 0.22 -0.04 2.40 2.72 1wfnA17 GLN 99 HG3 0.00 -0.14 -0.11 -0.04 2.39 2.10 1wfnA17 GLN 99 HE21 -0.03 -0.18 -0.12 -0.04 6.97 6.60 1wfnA17 GLN 99 HE22 -0.02 0.52 -0.13 -0.04 7.69 8.02 1wfnA17 GLY 100 H -0.02 0.52 0.33 -0.55 8.43 8.71 1wfnA17 GLY 100 HA2 -0.02 0.06 0.81 -0.51 4.01 4.35 1wfnA17 GLY 100 HA3 -0.02 0.26 0.34 -0.51 4.01 4.07 1wfnA17 GLN 101 H -0.03 0.42 0.16 -0.55 8.47 8.47 1wfnA17 GLN 101 HA -0.03 0.01 0.27 -0.75 4.36 3.86 1wfnA17 GLN 101 HB2 -0.03 0.04 0.13 -0.04 2.15 2.25 1wfnA17 GLN 101 HB3 -0.03 -0.07 -0.59 -0.04 2.02 1.29 1wfnA17 GLN 101 HG2 -0.02 0.06 0.01 -0.04 2.40 2.41 1wfnA17 GLN 101 HG3 -0.02 -0.01 0.12 -0.04 2.39 2.44 1wfnA17 GLN 101 HE21 -0.01 0.03 0.05 -0.04 6.97 7.00 1wfnA17 GLN 101 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 1wfnA17 VAL 102 H -0.04 0.18 0.16 -0.55 8.24 8.00 1wfnA17 VAL 102 HA -0.09 0.24 0.84 -0.75 4.13 4.36 1wfnA17 VAL 102 HB -0.05 0.06 -0.20 -0.04 2.12 1.89 1wfnA17 VAL 102 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 1wfnA17 VAL 102 HG23 -0.10 -0.01 -0.44 -0.04 0.95 0.36 1wfnA17 SER 103 H -0.14 0.96 0.24 -0.55 8.46 8.97 1wfnA17 SER 103 HA -0.03 0.17 0.96 -0.75 4.49 4.84 1wfnA17 SER 103 HB2 -0.15 0.08 0.25 -0.04 3.95 4.09 1wfnA17 SER 103 HB3 -0.04 -0.03 0.01 -0.04 3.93 3.83 1wfnA17 ALA 104 H 0.01 0.25 0.14 -0.55 8.40 8.24 1wfnA17 ALA 104 HA 0.05 0.42 0.90 -0.75 4.34 4.97 1wfnA17 ALA 104 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 1wfnA17 SER 105 H 0.18 0.57 0.21 -0.55 8.46 8.88 1wfnA17 SER 105 HA 0.13 0.17 1.04 -0.75 4.49 5.08 1wfnA17 SER 105 HB2 0.24 -0.01 0.03 -0.04 3.95 4.17 1wfnA17 SER 105 HB3 0.43 0.06 -0.13 -0.04 3.93 4.25 1wfnA17 THR 106 H 0.12 0.14 0.13 -0.55 8.28 8.12 1wfnA17 THR 106 HA 0.09 0.15 0.60 -0.75 4.39 4.49 1wfnA17 THR 106 HB 0.07 -0.01 0.04 -0.04 4.32 4.37 1wfnA17 THR 106 HG23 0.13 0.00 -0.14 -0.04 1.22 1.17 1wfnA17 ILE 107 H 0.01 1.10 0.45 -0.55 8.25 9.27 1wfnA17 ILE 107 HA -0.05 0.11 0.73 -0.75 4.18 4.22 1wfnA17 ILE 107 HB -0.39 0.06 -0.29 -0.04 1.89 1.23 1wfnA17 ILE 107 HG12 -0.56 -0.08 -0.19 -0.04 1.49 0.62 1wfnA17 ILE 107 HG13 -0.19 0.06 -0.30 -0.04 1.21 0.73 1wfnA17 ILE 107 HG23 -0.61 0.04 -0.05 -0.04 0.93 0.26 1wfnA17 ILE 107 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 1wfnA17 SER 108 H -0.03 0.22 0.08 -0.55 8.46 8.18 1wfnA17 SER 108 HA 0.05 0.24 1.08 -0.75 4.49 5.10 1wfnA17 SER 108 HB2 -0.02 -0.11 -0.10 -0.04 3.95 3.68 1wfnA17 SER 108 HB3 -0.01 0.05 0.05 -0.04 3.93 3.97 1wfnA17 SER 109 H 0.08 0.51 0.23 -0.55 8.46 8.73 1wfnA17 SER 109 HA -0.07 -0.09 0.14 -0.75 4.49 3.72 1wfnA17 SER 109 HB2 -0.04 -0.12 -0.15 -0.04 3.95 3.60 1wfnA17 SER 109 HB3 -0.03 0.01 0.05 -0.04 3.93 3.91 1wfnA17 GLY 110 H -0.05 0.02 0.02 -0.55 8.43 7.87 1wfnA17 GLY 110 HA2 -0.02 0.05 0.44 -0.51 4.01 3.98 1wfnA17 GLY 110 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 1wfnA17 VAL 111 H -0.02 0.28 -0.06 -0.55 8.24 7.89 1wfnA17 VAL 111 HA -0.01 -0.02 0.40 -0.75 4.13 3.75 1wfnA17 VAL 111 HB -0.01 0.28 0.04 -0.04 2.12 2.39 1wfnA17 VAL 111 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.66 1wfnA17 VAL 111 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 1wfnA17 PRO 112 HA -0.02 0.06 0.56 -0.51 4.44 4.53 1wfnA17 PRO 112 HB2 -0.01 0.04 0.01 -0.04 2.28 2.29 1wfnA17 PRO 112 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1wfnA17 PRO 112 HG2 -0.00 0.10 0.12 -0.04 2.03 2.20 1wfnA17 PRO 112 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1wfnA17 PRO 112 HD2 -0.00 0.20 0.20 -0.04 3.68 4.03 1wfnA17 PRO 112 HD3 -0.00 0.02 0.17 -0.04 3.65 3.80 1wfnA17 PRO 113 HA -0.01 0.28 0.45 -0.51 4.44 4.66 1wfnA17 PRO 113 HB2 -0.01 0.00 0.23 -0.04 2.28 2.46 1wfnA17 PRO 113 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1wfnA17 PRO 113 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 1wfnA17 PRO 113 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 1wfnA17 PRO 113 HD2 -0.02 0.02 0.14 -0.04 3.68 3.77 1wfnA17 PRO 113 HD3 -0.02 0.15 0.31 -0.04 3.65 4.05 1wfnA17 SER 114 H -0.01 0.65 -0.34 -0.55 8.46 8.22 1wfnA17 SER 114 HA -0.01 -0.01 0.62 -0.75 4.49 4.34 1wfnA17 SER 114 HB2 -0.00 -0.09 0.00 -0.04 3.95 3.82 1wfnA17 SER 114 HB3 -0.00 0.05 0.16 -0.04 3.93 4.10 1wfnA17 GLY 115 H -0.00 0.07 0.18 -0.55 8.43 8.13 1wfnA17 GLY 115 HA2 -0.00 -0.08 0.36 -0.51 4.01 3.78 1wfnA17 GLY 115 HA3 -0.00 0.13 0.61 -0.51 4.01 4.24 1wfnA17 PRO 116 HA -0.00 0.10 0.46 -0.51 4.44 4.48 1wfnA17 PRO 116 HB2 -0.00 -0.03 0.07 -0.04 2.28 2.28 1wfnA17 PRO 116 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 1wfnA17 PRO 116 HG2 -0.00 0.03 0.02 -0.04 2.03 2.03 1wfnA17 PRO 116 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 1wfnA17 PRO 116 HD2 -0.00 0.13 0.18 -0.04 3.68 3.94 1wfnA17 PRO 116 HD3 -0.00 0.05 0.19 -0.04 3.65 3.85 1wfnA17 SER 117 H -0.00 -0.01 0.05 -0.55 8.46 7.94 1wfnA17 SER 117 HA -0.00 -0.07 0.31 -0.75 4.49 3.98 1wfnA17 SER 117 HB2 -0.00 -0.07 -0.12 -0.04 3.95 3.71 1wfnA17 SER 117 HB3 -0.00 0.29 -0.08 -0.04 3.93 4.10 1wfnA17 SER 118 H -0.00 0.02 0.07 -0.55 8.46 8.00 1wfnA17 SER 118 HA -0.00 -0.07 0.36 -0.75 4.49 4.03 1wfnA17 SER 118 HB2 -0.00 -0.07 -0.03 -0.04 3.95 3.81 1wfnA17 SER 118 HB3 -0.00 0.27 -0.09 -0.04 3.93 4.07 1wfnA17 GLY 119 H -0.00 0.10 -0.06 -0.55 8.43 7.91 1wfnA17 GLY 119 HA2 -0.01 0.03 0.10 -0.51 4.01 3.63 1wfnA17 GLY 119 HA3 -0.01 0.35 0.62 -0.51 4.01 4.46