============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 76.193 37.303 -23.108 -99.200 -91.000 HIS 9 0.900 59.937 38.783 -20.058 -99.200 -91.000 HIS 13 0.900 53.089 33.858 -18.304 -99.200 -91.000 PHE 17 1.000 54.008 22.026 -18.021 -99.200 -91.000 PHE 31 1.000 68.355 29.422 -22.577 -99.200 -91.000 HIS 35 0.900 73.939 33.171 -24.243 -99.200 -91.000 TRP 52 1.040 64.464 27.395 -5.887 -99.200 -91.000 TRP6 52 1.020 62.516 26.087 -5.569 -99.200 -91.000 TYR 61 0.840 57.819 37.959 -15.846 -99.200 -91.000 PHE 82 1.000 80.019 33.850 -8.147 -99.200 -91.000 TYR 84 0.840 85.704 37.354 -12.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wwaM1 THR 9 HA -0.09 -0.02 0.30 -0.75 4.39 3.83 2wwaM1 THR 9 HB -0.05 0.03 0.26 -0.04 4.32 4.52 2wwaM1 THR 9 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 2wwaM1 ARG 10 H -0.07 0.44 0.37 -0.55 8.46 8.65 2wwaM1 ARG 10 HA -0.14 0.15 0.69 -0.75 4.34 4.29 2wwaM1 ARG 10 HB2 -0.02 -0.02 -0.02 -0.04 1.90 1.80 2wwaM1 ARG 10 HB3 -0.37 -0.03 0.05 -0.04 1.80 1.41 2wwaM1 ARG 10 HG2 -0.09 0.02 0.10 -0.04 1.67 1.65 2wwaM1 ARG 10 HG3 -0.04 0.04 -0.26 -0.04 1.67 1.38 2wwaM1 ARG 10 HD2 0.12 -0.02 -0.03 -0.04 3.22 3.25 2wwaM1 ARG 10 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 2wwaM1 GLU 11 H -0.37 0.34 0.22 -0.55 8.60 8.25 2wwaM1 GLU 11 HA -0.09 0.27 0.96 -0.75 4.29 4.67 2wwaM1 GLU 11 HB2 -0.08 0.01 -0.08 -0.04 2.09 1.90 2wwaM1 GLU 11 HB3 -0.12 -0.03 0.05 -0.04 1.99 1.85 2wwaM1 GLU 11 HG2 -0.05 0.00 -0.10 -0.04 2.34 2.15 2wwaM1 GLU 11 HG3 -0.03 0.09 0.07 -0.04 2.34 2.43 2wwaM1 TYR 12 H 0.02 0.50 0.35 -0.55 8.29 8.62 2wwaM1 TYR 12 HA -0.04 0.17 0.86 -0.75 4.56 4.80 2wwaM1 TYR 12 HB2 -0.15 -0.02 -0.08 -0.04 3.06 2.77 2wwaM1 TYR 12 HB3 -0.19 0.01 -0.06 -0.04 2.98 2.70 2wwaM1 TYR 12 HD2 -0.02 -0.03 -0.07 -0.04 7.15 6.98 2wwaM1 TYR 12 HE2 0.07 0.02 -0.07 -0.04 6.85 6.83 2wwaM1 THR 13 H 0.11 0.26 0.15 -0.55 8.28 8.24 2wwaM1 THR 13 HA 0.01 0.35 0.95 -0.75 4.39 4.94 2wwaM1 THR 13 HB 0.02 -0.01 -0.08 -0.04 4.32 4.20 2wwaM1 THR 13 HG23 0.02 0.01 -0.17 -0.04 1.22 1.03 2wwaM1 ILE 14 H -0.04 0.41 0.17 -0.55 8.25 8.24 2wwaM1 ILE 14 HA -0.23 0.10 0.63 -0.75 4.18 3.93 2wwaM1 ILE 14 HB -0.06 -0.01 0.08 -0.04 1.89 1.86 2wwaM1 ILE 14 HG12 -0.24 0.02 -0.11 -0.04 1.49 1.12 2wwaM1 ILE 14 HG13 -0.08 0.01 -0.09 -0.04 1.21 1.02 2wwaM1 ILE 14 HG23 -0.24 0.02 -0.14 -0.04 0.93 0.52 2wwaM1 ILE 14 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 2wwaM1 ASN 15 H -0.22 0.21 0.16 -0.55 8.53 8.14 2wwaM1 ASN 15 HA -0.00 0.01 0.51 -0.75 4.76 4.53 2wwaM1 ASN 15 HB2 -0.04 0.11 0.13 -0.04 2.88 3.04 2wwaM1 ASN 15 HB3 -0.07 0.04 0.21 -0.04 2.79 2.92 2wwaM1 ASN 15 HD21 0.15 0.03 0.02 -0.04 7.03 7.20 2wwaM1 ASN 15 HD22 0.09 0.07 0.01 -0.04 7.74 7.88 2wwaM1 LEU 16 H -0.07 0.14 0.16 -0.55 8.37 8.05 2wwaM1 LEU 16 HA 0.02 0.30 0.72 -0.75 4.35 4.64 2wwaM1 LEU 16 HB2 -0.06 0.01 -0.34 -0.04 1.64 1.21 2wwaM1 LEU 16 HB3 -0.02 0.02 0.06 -0.04 1.64 1.65 2wwaM1 LEU 16 HG -0.03 0.05 -0.38 -0.04 1.64 1.24 2wwaM1 LEU 16 HD13 -0.02 0.05 -0.06 -0.04 0.93 0.86 2wwaM1 LEU 16 HD23 0.06 0.04 -0.17 -0.04 0.89 0.78 2wwaM1 HIS 17 H 0.02 0.01 -0.02 -0.55 8.41 7.88 2wwaM1 HIS 17 HA 0.11 0.20 0.67 -0.75 4.63 4.86 2wwaM1 HIS 17 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.19 2wwaM1 HIS 17 HB3 -0.08 0.05 0.03 -0.04 3.20 3.16 2wwaM1 HIS 17 HD2 -0.03 -0.02 0.06 -0.04 6.97 6.93 2wwaM1 HIS 17 HE1 -0.57 0.08 0.01 -0.04 7.75 7.22 2wwaM1 LYS 18 H 0.08 0.10 -0.32 -0.55 8.42 7.73 2wwaM1 LYS 18 HA 0.07 0.09 0.52 -0.75 4.32 4.24 2wwaM1 LYS 18 HB2 0.04 -0.05 0.03 -0.04 1.87 1.86 2wwaM1 LYS 18 HB3 0.06 0.14 0.08 -0.04 1.79 2.03 2wwaM1 LYS 18 HG2 0.06 0.04 -0.02 -0.04 1.46 1.50 2wwaM1 LYS 18 HG3 0.07 0.01 -0.09 -0.04 1.46 1.41 2wwaM1 LYS 18 HD2 0.04 0.03 -0.00 -0.04 1.69 1.71 2wwaM1 LYS 18 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 2wwaM1 LYS 18 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 2wwaM1 LYS 18 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 2wwaM1 ARG 19 H 0.06 0.20 0.13 -0.55 8.46 8.31 2wwaM1 ARG 19 HA 0.04 0.01 0.35 -0.75 4.34 3.99 2wwaM1 ARG 19 HB2 0.09 0.21 -0.04 -0.04 1.90 2.13 2wwaM1 ARG 19 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 2wwaM1 ARG 19 HG2 0.06 0.00 0.01 -0.04 1.67 1.69 2wwaM1 ARG 19 HG3 0.08 -0.05 -0.20 -0.04 1.67 1.46 2wwaM1 ARG 19 HD2 0.10 0.04 -0.07 -0.04 3.22 3.25 2wwaM1 ARG 19 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.20 2wwaM1 LEU 20 H 0.08 0.22 -0.98 -0.55 8.37 7.14 2wwaM1 LEU 20 HA -0.02 0.13 0.62 -0.75 4.35 4.33 2wwaM1 LEU 20 HB2 0.04 0.02 -0.02 -0.04 1.64 1.63 2wwaM1 LEU 20 HB3 0.01 0.19 0.12 -0.04 1.64 1.92 2wwaM1 LEU 20 HG -0.06 0.02 0.07 -0.04 1.64 1.63 2wwaM1 LEU 20 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2wwaM1 LEU 20 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 2wwaM1 HIS 21 H 0.10 -0.28 -0.35 -0.55 8.41 7.33 2wwaM1 HIS 21 HA -0.00 0.27 0.69 -0.75 4.63 4.84 2wwaM1 HIS 21 HB2 0.13 0.02 -0.03 -0.04 3.26 3.34 2wwaM1 HIS 21 HB3 0.04 -0.04 -0.01 -0.04 3.20 3.14 2wwaM1 HIS 21 HD2 0.27 0.01 0.07 -0.04 6.97 7.28 2wwaM1 HIS 21 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 2wwaM1 GLY 22 H 0.03 -0.23 -0.16 -0.55 8.43 7.52 2wwaM1 GLY 22 HA2 -0.05 0.15 0.49 -0.51 4.01 4.09 2wwaM1 GLY 22 HA3 -0.03 -0.05 0.26 -0.51 4.01 3.67 2wwaM1 VAL 23 H -0.16 0.07 -0.20 -0.55 8.24 7.40 2wwaM1 VAL 23 HA -0.91 0.04 0.61 -0.75 4.13 3.11 2wwaM1 VAL 23 HB -0.12 0.03 0.09 -0.04 2.12 2.08 2wwaM1 VAL 23 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.78 2wwaM1 VAL 23 HG23 -0.03 0.01 0.00 -0.04 0.95 0.90 2wwaM1 SER 24 H -1.00 0.03 -0.05 -0.55 8.46 6.90 2wwaM1 SER 24 HA -0.04 -0.47 0.20 -0.75 4.49 3.43 2wwaM1 SER 24 HB2 -0.14 0.00 -0.06 -0.04 3.95 3.71 2wwaM1 SER 24 HB3 -0.18 0.20 0.21 -0.04 3.93 4.12 2wwaM1 PHE 25 H 0.17 0.19 0.03 -0.55 8.34 8.18 2wwaM1 PHE 25 HA -0.01 0.15 0.34 -0.75 4.62 4.35 2wwaM1 PHE 25 HB2 -0.02 -0.23 0.19 -0.04 3.15 3.05 2wwaM1 PHE 25 HB3 -0.01 0.10 0.09 -0.04 3.06 3.20 2wwaM1 PHE 25 HD2 -0.01 0.04 0.03 -0.04 7.28 7.30 2wwaM1 PHE 25 HE2 -0.00 0.05 0.00 -0.04 7.38 7.39 2wwaM1 PHE 25 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 2wwaM1 LYS 26 H 0.14 -0.05 0.10 -0.55 8.42 8.06 2wwaM1 LYS 26 HA 0.03 0.15 0.38 -0.75 4.32 4.12 2wwaM1 LYS 26 HB2 0.06 -0.06 -0.13 -0.04 1.87 1.70 2wwaM1 LYS 26 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.78 2wwaM1 LYS 26 HG2 0.05 0.18 0.10 -0.04 1.46 1.75 2wwaM1 LYS 26 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 2wwaM1 LYS 26 HD2 0.02 -0.04 0.09 -0.04 1.69 1.72 2wwaM1 LYS 26 HD3 0.03 0.01 0.13 -0.04 1.68 1.81 2wwaM1 LYS 26 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 2wwaM1 LYS 26 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2wwaM1 LYS 27 H 0.13 0.09 0.07 -0.55 8.42 8.16 2wwaM1 LYS 27 HA 0.02 0.22 0.74 -0.75 4.32 4.55 2wwaM1 LYS 27 HB2 0.08 0.01 0.18 -0.04 1.87 2.10 2wwaM1 LYS 27 HB3 0.06 -0.01 0.10 -0.04 1.79 1.90 2wwaM1 LYS 27 HG2 0.06 -0.04 -0.11 -0.04 1.46 1.33 2wwaM1 LYS 27 HG3 0.05 0.05 -0.01 -0.04 1.46 1.51 2wwaM1 LYS 27 HD2 0.10 -0.02 -0.01 -0.04 1.69 1.72 2wwaM1 LYS 27 HD3 0.07 0.07 -0.12 -0.04 1.68 1.66 2wwaM1 LYS 27 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 2wwaM1 LYS 27 HE3 0.09 0.03 -0.03 -0.04 2.99 3.05 2wwaM1 ARG 28 H -0.07 0.34 -0.13 -0.55 8.46 8.04 2wwaM1 ARG 28 HA -0.05 0.08 0.58 -0.75 4.34 4.19 2wwaM1 ARG 28 HB2 -0.14 0.02 -0.03 -0.04 1.90 1.72 2wwaM1 ARG 28 HB3 -0.18 0.09 -0.08 -0.04 1.80 1.59 2wwaM1 ARG 28 HG2 -0.10 -0.10 -0.04 -0.04 1.67 1.38 2wwaM1 ARG 28 HG3 -0.14 -0.06 -0.39 -0.04 1.67 1.04 2wwaM1 ARG 28 HD2 -0.15 -0.01 -0.03 -0.04 3.22 3.00 2wwaM1 ARG 28 HD3 -0.14 0.10 -0.15 -0.04 3.22 3.00 2wwaM1 ALA 29 H -0.24 0.11 0.05 -0.55 8.40 7.77 2wwaM1 ALA 29 HA -0.34 0.11 0.26 -0.75 4.34 3.61 2wwaM1 ALA 29 HB3 -1.08 0.03 0.11 -0.04 1.41 0.43 2wwaM1 PRO 30 HA 0.15 0.12 0.43 -0.51 4.44 4.62 2wwaM1 PRO 30 HB2 0.09 0.06 -0.03 -0.04 2.28 2.36 2wwaM1 PRO 30 HB3 0.18 0.06 0.06 -0.04 2.02 2.28 2wwaM1 PRO 30 HG2 0.06 0.07 -0.02 -0.04 2.03 2.11 2wwaM1 PRO 30 HG3 0.12 0.07 0.02 -0.04 2.03 2.20 2wwaM1 PRO 30 HD2 -0.01 -0.01 -0.24 -0.04 3.68 3.38 2wwaM1 PRO 30 HD3 0.10 0.15 0.07 -0.04 3.65 3.93 2wwaM1 ARG 31 H 0.01 0.23 -0.27 -0.55 8.46 7.88 2wwaM1 ARG 31 HA 0.02 0.08 0.59 -0.75 4.34 4.28 2wwaM1 ARG 31 HB2 0.04 -0.00 0.09 -0.04 1.90 1.99 2wwaM1 ARG 31 HB3 0.02 0.19 0.10 -0.04 1.80 2.07 2wwaM1 ARG 31 HG2 0.05 0.01 -0.00 -0.04 1.67 1.69 2wwaM1 ARG 31 HG3 0.02 -0.01 -0.18 -0.04 1.67 1.46 2wwaM1 ARG 31 HD2 0.01 -0.05 0.09 -0.04 3.22 3.23 2wwaM1 ARG 31 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2wwaM1 ALA 32 H -0.04 0.37 -0.16 -0.55 8.40 8.03 2wwaM1 ALA 32 HA -0.00 0.02 0.30 -0.75 4.34 3.91 2wwaM1 ALA 32 HB3 -0.09 0.06 0.05 -0.04 1.41 1.39 2wwaM1 VAL 33 H 0.01 0.39 -0.15 -0.55 8.24 7.94 2wwaM1 VAL 33 HA 0.05 0.04 0.43 -0.75 4.13 3.89 2wwaM1 VAL 33 HB 0.09 0.09 0.09 -0.04 2.12 2.35 2wwaM1 VAL 33 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.91 2wwaM1 VAL 33 HG23 0.13 0.05 0.03 -0.04 0.95 1.12 2wwaM1 LYS 34 H 0.03 0.29 -0.32 -0.55 8.42 7.87 2wwaM1 LYS 34 HA 0.01 0.04 0.45 -0.75 4.32 4.06 2wwaM1 LYS 34 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 2wwaM1 LYS 34 HB3 -0.00 0.14 0.12 -0.04 1.79 2.01 2wwaM1 LYS 34 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 2wwaM1 LYS 34 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2wwaM1 LYS 34 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2wwaM1 LYS 34 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 2wwaM1 LYS 34 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2wwaM1 LYS 34 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2wwaM1 GLU 35 H -0.01 0.46 -0.16 -0.55 8.60 8.34 2wwaM1 GLU 35 HA -0.20 0.03 0.42 -0.75 4.29 3.78 2wwaM1 GLU 35 HB2 0.05 0.12 0.12 -0.04 2.09 2.34 2wwaM1 GLU 35 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.91 2wwaM1 GLU 35 HG2 -0.03 0.15 -0.00 -0.04 2.34 2.42 2wwaM1 GLU 35 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.25 2wwaM1 ILE 36 H 0.06 0.50 -0.16 -0.55 8.25 8.10 2wwaM1 ILE 36 HA 0.25 -0.00 0.43 -0.75 4.18 4.10 2wwaM1 ILE 36 HB 0.07 0.15 0.12 -0.04 1.89 2.19 2wwaM1 ILE 36 HG12 0.10 -0.07 -0.01 -0.04 1.49 1.47 2wwaM1 ILE 36 HG13 0.10 0.14 0.06 -0.04 1.21 1.46 2wwaM1 ILE 36 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.85 2wwaM1 ILE 36 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.80 2wwaM1 LYS 37 H 0.03 0.38 -0.33 -0.55 8.42 7.94 2wwaM1 LYS 37 HA 0.05 -0.02 0.35 -0.75 4.32 3.95 2wwaM1 LYS 37 HB2 0.03 0.09 0.14 -0.04 1.87 2.09 2wwaM1 LYS 37 HB3 -0.00 0.17 0.14 -0.04 1.79 2.06 2wwaM1 LYS 37 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.34 2wwaM1 LYS 37 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2wwaM1 LYS 37 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2wwaM1 LYS 37 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2wwaM1 LYS 37 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 2wwaM1 LYS 37 HE3 0.02 -0.03 0.00 -0.04 2.99 2.93 2wwaM1 LYS 38 H -0.07 0.42 -0.15 -0.55 8.42 8.07 2wwaM1 LYS 38 HA -0.02 0.14 0.64 -0.75 4.32 4.33 2wwaM1 LYS 38 HB2 -0.09 -0.03 0.13 -0.04 1.87 1.84 2wwaM1 LYS 38 HB3 -0.06 0.01 0.04 -0.04 1.79 1.74 2wwaM1 LYS 38 HG2 -0.13 -0.05 -0.00 -0.04 1.46 1.24 2wwaM1 LYS 38 HG3 -0.14 0.25 0.10 -0.04 1.46 1.63 2wwaM1 LYS 38 HD2 -0.38 -0.06 0.00 -0.04 1.69 1.20 2wwaM1 LYS 38 HD3 -0.58 0.19 -0.08 -0.04 1.68 1.17 2wwaM1 LYS 38 HE2 -0.24 -0.03 -0.13 -0.04 2.99 2.55 2wwaM1 LYS 38 HE3 -0.21 -0.02 -0.04 -0.04 2.99 2.68 2wwaM1 PHE 39 H 0.03 0.36 -0.24 -0.55 8.34 7.94 2wwaM1 PHE 39 HA 0.07 0.10 0.75 -0.75 4.62 4.78 2wwaM1 PHE 39 HB2 0.01 0.07 0.17 -0.04 3.15 3.35 2wwaM1 PHE 39 HB3 0.02 -0.06 -0.01 -0.04 3.06 2.96 2wwaM1 PHE 39 HD2 0.04 -0.03 -0.07 -0.04 7.28 7.18 2wwaM1 PHE 39 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 2wwaM1 PHE 39 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 2wwaM1 ALA 40 H 0.14 0.54 -0.09 -0.55 8.40 8.44 2wwaM1 ALA 40 HA 0.07 0.02 0.35 -0.75 4.34 4.02 2wwaM1 ALA 40 HB3 0.06 0.03 0.06 -0.04 1.41 1.51 2wwaM1 LYS 41 H 0.07 0.16 -0.43 -0.55 8.42 7.66 2wwaM1 LYS 41 HA 0.04 0.07 0.44 -0.75 4.32 4.11 2wwaM1 LYS 41 HB2 0.02 0.15 0.15 -0.04 1.87 2.15 2wwaM1 LYS 41 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 2wwaM1 LYS 41 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 2wwaM1 LYS 41 HG3 0.02 0.22 0.02 -0.04 1.46 1.67 2wwaM1 LYS 41 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2wwaM1 LYS 41 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 2wwaM1 LYS 41 HE2 0.01 0.05 0.06 -0.04 2.99 3.07 2wwaM1 LYS 41 HE3 -0.00 -0.09 -0.01 -0.04 2.99 2.85 2wwaM1 LEU 42 H 0.08 0.27 -0.32 -0.55 8.37 7.85 2wwaM1 LEU 42 HA 0.00 0.07 0.45 -0.75 4.35 4.12 2wwaM1 LEU 42 HB2 0.08 0.10 0.17 -0.04 1.64 1.95 2wwaM1 LEU 42 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 2wwaM1 LEU 42 HG 0.02 0.12 0.12 -0.04 1.64 1.85 2wwaM1 LEU 42 HD13 0.05 -0.03 0.07 -0.04 0.93 0.98 2wwaM1 LEU 42 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 2wwaM1 HIS 43 H 0.17 0.42 -0.08 -0.55 8.41 8.37 2wwaM1 HIS 43 HA -0.11 0.04 0.30 -0.75 4.63 4.11 2wwaM1 HIS 43 HB2 -0.14 -0.00 0.06 -0.04 3.26 3.15 2wwaM1 HIS 43 HB3 -0.36 -0.01 -0.11 -0.04 3.20 2.68 2wwaM1 HIS 43 HD2 -1.28 0.00 -0.02 -0.04 6.97 5.63 2wwaM1 HIS 43 HE1 -0.20 -0.05 0.01 -0.04 7.75 7.46 2wwaM1 MET 44 H 0.07 0.27 -0.34 -0.55 8.47 7.92 2wwaM1 MET 44 HA 0.07 0.10 0.44 -0.75 4.52 4.38 2wwaM1 MET 44 HB2 0.06 0.04 0.06 -0.04 2.15 2.28 2wwaM1 MET 44 HB3 0.04 -0.01 -0.04 -0.04 2.03 1.98 2wwaM1 MET 44 HG2 0.06 -0.04 -0.06 -0.04 2.63 2.54 2wwaM1 MET 44 HG3 0.03 -0.01 0.01 -0.04 2.56 2.55 2wwaM1 MET 44 HE3 0.01 0.02 0.09 -0.04 2.10 2.18 2wwaM1 GLY 45 H 0.03 0.20 -0.33 -0.55 8.43 7.77 2wwaM1 GLY 45 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 2wwaM1 GLY 45 HA3 0.01 0.02 0.46 -0.51 4.01 3.98 2wwaM1 THR 46 H 0.02 0.43 0.16 -0.55 8.28 8.33 2wwaM1 THR 46 HA 0.01 0.07 0.69 -0.75 4.39 4.40 2wwaM1 THR 46 HB 0.02 0.05 -0.30 -0.04 4.32 4.05 2wwaM1 THR 46 HG23 0.03 0.03 -0.23 -0.04 1.22 1.01 2wwaM1 ASP 47 H 0.01 0.04 0.04 -0.55 8.40 7.94 2wwaM1 ASP 47 HA 0.01 0.17 0.73 -0.75 4.63 4.78 2wwaM1 ASP 47 HB2 0.01 0.01 0.09 -0.04 2.71 2.79 2wwaM1 ASP 47 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 2wwaM1 ASP 48 H 0.02 0.03 0.08 -0.55 8.40 7.98 2wwaM1 ASP 48 HA 0.02 0.08 0.39 -0.75 4.63 4.37 2wwaM1 ASP 48 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 2wwaM1 ASP 48 HB3 0.02 -0.03 -0.04 -0.04 2.70 2.61 2wwaM1 VAL 49 H 0.03 0.28 0.13 -0.55 8.24 8.14 2wwaM1 VAL 49 HA 0.05 0.13 0.67 -0.75 4.13 4.22 2wwaM1 VAL 49 HB 0.04 -0.01 0.10 -0.04 2.12 2.20 2wwaM1 VAL 49 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.88 2wwaM1 VAL 49 HG23 0.04 0.10 -0.24 -0.04 0.95 0.81 2wwaM1 ARG 50 H 0.08 0.29 0.08 -0.55 8.46 8.36 2wwaM1 ARG 50 HA 0.06 0.07 0.20 -0.75 4.34 3.92 2wwaM1 ARG 50 HB2 0.11 0.10 0.08 -0.04 1.90 2.15 2wwaM1 ARG 50 HB3 0.16 -0.13 0.15 -0.04 1.80 1.94 2wwaM1 ARG 50 HG2 0.16 -0.07 -0.07 -0.04 1.67 1.65 2wwaM1 ARG 50 HG3 0.07 -0.02 -0.41 -0.04 1.67 1.27 2wwaM1 ARG 50 HD2 0.05 0.06 0.01 -0.04 3.22 3.29 2wwaM1 ARG 50 HD3 0.07 0.01 -0.04 -0.04 3.22 3.21 2wwaM1 LEU 51 H 0.10 0.02 -0.04 -0.55 8.37 7.91 2wwaM1 LEU 51 HA 0.09 -0.01 0.39 -0.75 4.35 4.06 2wwaM1 LEU 51 HB2 0.05 0.17 0.22 -0.04 1.64 2.03 2wwaM1 LEU 51 HB3 0.06 -0.03 0.08 -0.04 1.64 1.70 2wwaM1 LEU 51 HG 0.05 0.05 -0.35 -0.04 1.64 1.35 2wwaM1 LEU 51 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2wwaM1 LEU 51 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 2wwaM1 ALA 52 H 0.11 0.16 0.14 -0.55 8.40 8.27 2wwaM1 ALA 52 HA -0.07 0.22 0.40 -0.75 4.34 4.13 2wwaM1 ALA 52 HB3 -0.17 -0.02 0.15 -0.04 1.41 1.32 2wwaM1 PRO 53 HA -0.00 0.11 0.65 -0.51 4.44 4.68 2wwaM1 PRO 53 HB2 -0.04 0.05 0.06 -0.04 2.28 2.30 2wwaM1 PRO 53 HB3 -0.04 0.10 0.13 -0.04 2.02 2.17 2wwaM1 PRO 53 HG2 -0.10 0.02 0.03 -0.04 2.03 1.94 2wwaM1 PRO 53 HG3 -0.08 0.10 0.08 -0.04 2.03 2.09 2wwaM1 PRO 53 HD2 -0.18 0.04 0.26 -0.04 3.68 3.76 2wwaM1 PRO 53 HD3 -0.08 0.26 0.18 -0.04 3.65 3.98 2wwaM1 GLU 54 H -0.08 0.08 -0.21 -0.55 8.60 7.84 2wwaM1 GLU 54 HA 0.01 0.16 0.59 -0.75 4.29 4.29 2wwaM1 GLU 54 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 2wwaM1 GLU 54 HB3 0.06 -0.05 0.10 -0.04 1.99 2.05 2wwaM1 GLU 54 HG2 0.08 0.04 -0.13 -0.04 2.34 2.29 2wwaM1 GLU 54 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2wwaM1 LEU 55 H 0.06 0.14 -0.13 -0.55 8.37 7.89 2wwaM1 LEU 55 HA 0.07 0.11 0.47 -0.75 4.35 4.25 2wwaM1 LEU 55 HB2 0.10 0.05 0.15 -0.04 1.64 1.90 2wwaM1 LEU 55 HB3 0.08 0.14 0.09 -0.04 1.64 1.91 2wwaM1 LEU 55 HG 0.08 -0.01 -0.21 -0.04 1.64 1.46 2wwaM1 LEU 55 HD13 0.06 0.00 -0.00 -0.04 0.93 0.95 2wwaM1 LEU 55 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 2wwaM1 ASN 56 H 0.07 0.27 -0.20 -0.55 8.53 8.11 2wwaM1 ASN 56 HA 0.21 0.06 0.36 -0.75 4.76 4.64 2wwaM1 ASN 56 HB2 0.07 0.10 0.09 -0.04 2.88 3.10 2wwaM1 ASN 56 HB3 0.04 0.06 0.09 -0.04 2.79 2.94 2wwaM1 ASN 56 HD21 -0.24 -0.01 -0.05 -0.04 7.03 6.70 2wwaM1 ASN 56 HD22 -0.06 0.03 -0.11 -0.04 7.74 7.56 2wwaM1 GLN 57 H 0.06 0.40 -0.32 -0.55 8.47 8.07 2wwaM1 GLN 57 HA 0.10 0.06 0.46 -0.75 4.36 4.23 2wwaM1 GLN 57 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 2wwaM1 GLN 57 HB3 0.04 0.12 0.13 -0.04 2.02 2.28 2wwaM1 GLN 57 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 2wwaM1 GLN 57 HG3 0.04 -0.01 -0.14 -0.04 2.39 2.24 2wwaM1 GLN 57 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2wwaM1 GLN 57 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2wwaM1 ALA 58 H 0.08 0.27 -0.42 -0.55 8.40 7.78 2wwaM1 ALA 58 HA 0.05 0.05 0.31 -0.75 4.34 3.99 2wwaM1 ALA 58 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 2wwaM1 ILE 59 H 0.12 0.28 -0.39 -0.55 8.25 7.71 2wwaM1 ILE 59 HA -0.07 0.13 0.86 -0.75 4.18 4.36 2wwaM1 ILE 59 HB -0.00 0.05 -0.02 -0.04 1.89 1.87 2wwaM1 ILE 59 HG12 -0.27 -0.05 0.12 -0.04 1.49 1.25 2wwaM1 ILE 59 HG13 -0.12 0.00 0.11 -0.04 1.21 1.16 2wwaM1 ILE 59 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2wwaM1 ILE 59 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 2wwaM1 TRP 60 H 0.23 0.28 -0.14 -0.55 7.97 7.80 2wwaM1 TRP 60 HA -0.02 0.04 0.97 -0.75 4.62 4.86 2wwaM1 TRP 60 HB2 -0.01 0.18 0.12 -0.04 3.23 3.48 2wwaM1 TRP 60 HB3 -0.01 -0.01 0.17 -0.04 3.23 3.34 2wwaM1 TRP 60 HD1 -0.00 0.15 0.02 -0.04 7.22 7.35 2wwaM1 TRP 60 HE1 -0.00 -0.02 -0.06 -0.04 10.20 10.08 2wwaM1 TRP 60 HE3 -0.01 0.03 0.08 -0.04 7.59 7.64 2wwaM1 TRP 60 HZ2 0.00 -0.03 -0.07 -0.04 7.44 7.30 2wwaM1 TRP 60 HZ3 -0.01 0.03 0.00 -0.04 7.13 7.12 2wwaM1 TRP 60 HH2 -0.00 -0.01 0.00 -0.04 7.19 7.14 2wwaM1 LYS 61 H 0.10 0.12 -0.11 -0.55 8.42 7.97 2wwaM1 LYS 61 HA 0.09 0.09 0.49 -0.75 4.32 4.24 2wwaM1 LYS 61 HB2 0.04 -0.03 0.01 -0.04 1.87 1.85 2wwaM1 LYS 61 HB3 0.05 0.12 0.12 -0.04 1.79 2.04 2wwaM1 LYS 61 HG2 0.03 0.00 -0.06 -0.04 1.46 1.39 2wwaM1 LYS 61 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.27 2wwaM1 LYS 61 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2wwaM1 LYS 61 HD3 0.01 0.06 0.05 -0.04 1.68 1.77 2wwaM1 LYS 61 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2wwaM1 LYS 61 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 2wwaM1 ARG 62 H 0.00 0.01 -0.22 -0.55 8.46 7.70 2wwaM1 ARG 62 HA 0.00 0.16 0.61 -0.75 4.34 4.36 2wwaM1 ARG 62 HB2 -0.03 -0.02 -0.17 -0.04 1.90 1.64 2wwaM1 ARG 62 HB3 -0.07 0.06 -0.43 -0.04 1.80 1.31 2wwaM1 ARG 62 HG2 -0.07 -0.01 -0.18 -0.04 1.67 1.37 2wwaM1 ARG 62 HG3 -0.04 0.02 -0.01 -0.04 1.67 1.59 2wwaM1 ARG 62 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2wwaM1 ARG 62 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 2wwaM1 GLY 63 H -0.03 -0.05 -0.24 -0.55 8.43 7.56 2wwaM1 GLY 63 HA2 0.06 -0.01 0.34 -0.51 4.01 3.88 2wwaM1 GLY 63 HA3 0.09 0.12 0.17 -0.51 4.01 3.87 2wwaM1 VAL 64 H -0.38 0.31 0.16 -0.55 8.24 7.77 2wwaM1 VAL 64 HA -0.43 -0.07 0.39 -0.75 4.13 3.27 2wwaM1 VAL 64 HB -0.11 0.14 0.19 -0.04 2.12 2.31 2wwaM1 VAL 64 HG13 -0.15 -0.03 0.04 -0.04 0.97 0.79 2wwaM1 VAL 64 HG23 -0.32 -0.02 -0.08 -0.04 0.95 0.49 2wwaM1 LYS 65 H -0.10 0.56 0.38 -0.55 8.42 8.70 2wwaM1 LYS 65 HA -0.12 0.01 0.35 -0.75 4.32 3.81 2wwaM1 LYS 65 HB2 -0.06 -0.01 0.19 -0.04 1.87 1.95 2wwaM1 LYS 65 HB3 -0.06 0.10 0.11 -0.04 1.79 1.90 2wwaM1 LYS 65 HG2 -0.06 -0.02 -0.20 -0.04 1.46 1.14 2wwaM1 LYS 65 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 2wwaM1 LYS 65 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 2wwaM1 LYS 65 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 2wwaM1 LYS 65 HE2 -0.02 0.10 0.05 -0.04 2.99 3.08 2wwaM1 LYS 65 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2wwaM1 GLY 66 H -0.18 0.02 0.10 -0.55 8.43 7.83 2wwaM1 GLY 66 HA2 -0.10 0.12 -0.09 -0.51 4.01 3.43 2wwaM1 GLY 66 HA3 -0.12 0.04 -0.51 -0.51 4.01 2.92 2wwaM1 VAL 67 H -0.25 0.16 0.17 -0.55 8.24 7.78 2wwaM1 VAL 67 HA -0.17 0.16 0.61 -0.75 4.13 3.98 2wwaM1 VAL 67 HB -0.19 -0.01 0.14 -0.04 2.12 2.02 2wwaM1 VAL 67 HG13 -0.20 0.04 -0.09 -0.04 0.97 0.68 2wwaM1 VAL 67 HG23 -0.32 0.01 -0.04 -0.04 0.95 0.56 2wwaM1 GLU 68 H -0.14 0.27 0.08 -0.55 8.60 8.25 2wwaM1 GLU 68 HA -0.17 0.15 0.71 -0.75 4.29 4.24 2wwaM1 GLU 68 HB2 -0.01 0.01 0.16 -0.04 2.09 2.21 2wwaM1 GLU 68 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.87 2wwaM1 GLU 68 HG2 -0.05 -0.02 0.05 -0.04 2.34 2.28 2wwaM1 GLU 68 HG3 -0.02 0.14 -0.13 -0.04 2.34 2.28 2wwaM1 TYR 69 H -0.44 0.03 -0.42 -0.55 8.29 6.91 2wwaM1 TYR 69 HA -0.21 0.09 0.15 -0.75 4.56 3.83 2wwaM1 TYR 69 HB2 -0.15 0.21 0.14 -0.04 3.06 3.21 2wwaM1 TYR 69 HB3 -0.90 -0.20 0.11 -0.04 2.98 1.94 2wwaM1 TYR 69 HD2 -0.10 0.07 -0.14 -0.04 7.15 6.93 2wwaM1 TYR 69 HE2 0.12 0.02 -0.01 -0.04 6.85 6.94 2wwaM1 ARG 70 H -0.13 0.04 0.14 -0.55 8.46 7.96 2wwaM1 ARG 70 HA -0.04 0.12 0.48 -0.75 4.34 4.15 2wwaM1 ARG 70 HB2 0.02 0.08 0.00 -0.04 1.90 1.96 2wwaM1 ARG 70 HB3 0.04 -0.20 0.15 -0.04 1.80 1.74 2wwaM1 ARG 70 HG2 0.12 -0.01 0.08 -0.04 1.67 1.82 2wwaM1 ARG 70 HG3 0.05 0.05 -0.20 -0.04 1.67 1.53 2wwaM1 ARG 70 HD2 0.07 0.03 -0.04 -0.04 3.22 3.23 2wwaM1 ARG 70 HD3 0.06 0.01 -0.07 -0.04 3.22 3.17 2wwaM1 LEU 71 H -0.01 0.27 0.31 -0.55 8.37 8.40 2wwaM1 LEU 71 HA 0.01 0.18 0.88 -0.75 4.35 4.67 2wwaM1 LEU 71 HB2 0.01 0.05 0.06 -0.04 1.64 1.73 2wwaM1 LEU 71 HB3 -0.00 0.09 -0.06 -0.04 1.64 1.63 2wwaM1 LEU 71 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 2wwaM1 LEU 71 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.73 2wwaM1 LEU 71 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2wwaM1 ARG 72 H 0.02 0.18 0.20 -0.55 8.46 8.30 2wwaM1 ARG 72 HA 0.02 0.25 0.89 -0.75 4.34 4.73 2wwaM1 ARG 72 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 2wwaM1 ARG 72 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 2wwaM1 ARG 72 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 2wwaM1 ARG 72 HG3 0.02 -0.06 -0.15 -0.04 1.67 1.44 2wwaM1 ARG 72 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2wwaM1 ARG 72 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2wwaM1 LEU 73 H 0.02 0.52 0.38 -0.55 8.37 8.74 2wwaM1 LEU 73 HA 0.04 0.17 0.84 -0.75 4.35 4.64 2wwaM1 LEU 73 HB2 0.03 -0.04 -0.06 -0.04 1.64 1.53 2wwaM1 LEU 73 HB3 0.04 0.04 -0.10 -0.04 1.64 1.57 2wwaM1 LEU 73 HG 0.04 0.08 -0.30 -0.04 1.64 1.43 2wwaM1 LEU 73 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.82 2wwaM1 LEU 73 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2wwaM1 ARG 74 H 0.01 0.49 0.30 -0.55 8.46 8.71 2wwaM1 ARG 74 HA -0.02 0.29 0.97 -0.75 4.34 4.83 2wwaM1 ARG 74 HB2 -0.00 -0.00 0.13 -0.04 1.90 1.99 2wwaM1 ARG 74 HB3 -0.03 -0.31 0.09 -0.04 1.80 1.50 2wwaM1 ARG 74 HG2 0.00 0.06 0.08 -0.04 1.67 1.77 2wwaM1 ARG 74 HG3 -0.02 0.09 0.10 -0.04 1.67 1.80 2wwaM1 ARG 74 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2wwaM1 ARG 74 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 2wwaM1 ILE 75 H -0.04 0.53 0.34 -0.55 8.25 8.54 2wwaM1 ILE 75 HA -0.05 0.30 0.85 -0.75 4.18 4.52 2wwaM1 ILE 75 HB 0.05 -0.07 -0.39 -0.04 1.89 1.44 2wwaM1 ILE 75 HG12 0.02 0.10 0.02 -0.04 1.49 1.59 2wwaM1 ILE 75 HG13 0.02 0.14 0.12 -0.04 1.21 1.45 2wwaM1 ILE 75 HG23 0.12 0.02 -0.19 -0.04 0.93 0.84 2wwaM1 ILE 75 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.83 2wwaM1 SER 76 H -0.10 0.37 0.30 -0.55 8.46 8.48 2wwaM1 SER 76 HA -0.18 0.17 0.83 -0.75 4.49 4.55 2wwaM1 SER 76 HB2 -0.67 -0.05 -0.18 -0.04 3.95 3.01 2wwaM1 SER 76 HB3 -0.51 -0.03 0.00 -0.04 3.93 3.35 2wwaM1 ARG 77 H -0.16 0.20 0.25 -0.55 8.46 8.20 2wwaM1 ARG 77 HA -0.04 0.17 0.82 -0.75 4.34 4.54 2wwaM1 ARG 77 HB2 -0.02 0.07 0.17 -0.04 1.90 2.08 2wwaM1 ARG 77 HB3 -0.04 -0.04 -0.03 -0.04 1.80 1.65 2wwaM1 ARG 77 HG2 -0.03 0.13 -0.09 -0.04 1.67 1.64 2wwaM1 ARG 77 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 2wwaM1 ARG 77 HD2 -0.07 0.02 0.08 -0.04 3.22 3.20 2wwaM1 ARG 77 HD3 -0.10 -0.10 0.15 -0.04 3.22 3.12 2wwaM1 LYS 78 H -0.02 -0.05 0.11 -0.55 8.42 7.90 2wwaM1 LYS 78 HA -0.00 -0.15 0.50 -0.75 4.32 3.91 2wwaM1 LYS 78 HB2 -0.01 0.24 0.26 -0.04 1.87 2.33 2wwaM1 LYS 78 HB3 -0.01 0.07 0.22 -0.04 1.79 2.03 2wwaM1 LYS 78 HG2 0.01 0.20 -0.04 -0.04 1.46 1.58 2wwaM1 LYS 78 HG3 0.00 -0.00 -0.08 -0.04 1.46 1.33 2wwaM1 LYS 78 HD2 0.00 -0.25 0.17 -0.04 1.69 1.58 2wwaM1 LYS 78 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 2wwaM1 LYS 78 HE2 0.01 0.09 0.05 -0.04 2.99 3.10 2wwaM1 LYS 78 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2wwaM1 ARG 79 H 0.00 -0.03 0.27 -0.55 8.46 8.15 2wwaM1 ARG 79 HA 0.00 0.06 0.38 -0.75 4.34 4.02 2wwaM1 ARG 79 HB2 -0.00 0.22 0.45 -0.04 1.90 2.53 2wwaM1 ARG 79 HB3 -0.00 -0.01 -0.17 -0.04 1.80 1.58 2wwaM1 ARG 79 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 2wwaM1 ARG 79 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2wwaM1 ARG 79 HD2 0.00 -0.00 0.06 -0.04 3.22 3.24 2wwaM1 ARG 79 HD3 0.00 -0.06 0.11 -0.04 3.22 3.23 2wwaM1 ASN 80 H 0.00 -0.11 0.26 -0.55 8.53 8.13 2wwaM1 ASN 80 HA 0.01 0.14 0.34 -0.75 4.76 4.49 2wwaM1 ASN 80 HB2 0.01 0.05 0.03 -0.04 2.88 2.93 2wwaM1 ASN 80 HB3 0.01 0.05 -0.12 -0.04 2.79 2.68 2wwaM1 ASN 80 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 2wwaM1 ASN 80 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2wwaM1 GLU 81 H 0.01 -0.01 0.02 -0.55 8.60 8.07 2wwaM1 GLU 81 HA 0.01 -0.18 0.19 -0.75 4.29 3.55 2wwaM1 GLU 81 HB2 0.00 0.15 -0.09 -0.04 2.09 2.12 2wwaM1 GLU 81 HB3 0.01 -0.08 0.17 -0.04 1.99 2.04 2wwaM1 GLU 81 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2wwaM1 GLU 81 HG3 0.01 0.01 -0.16 -0.04 2.34 2.15 2wwaM1 GLU 82 H 0.01 0.19 0.14 -0.55 8.60 8.39 2wwaM1 GLU 82 HA 0.01 0.11 0.42 -0.75 4.29 4.08 2wwaM1 GLU 82 HB2 0.01 0.06 0.09 -0.04 2.09 2.20 2wwaM1 GLU 82 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 2wwaM1 GLU 82 HG2 0.01 0.06 -0.23 -0.04 2.34 2.14 2wwaM1 GLU 82 HG3 0.01 0.06 -0.02 -0.04 2.34 2.34 2wwaM1 GLU 83 H 0.01 -0.04 -0.27 -0.55 8.60 7.76 2wwaM1 GLU 83 HA 0.01 0.11 0.31 -0.75 4.29 3.96 2wwaM1 GLU 83 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2wwaM1 GLU 83 HB3 0.01 0.04 -0.07 -0.04 1.99 1.93 2wwaM1 GLU 83 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2wwaM1 GLU 83 HG3 0.01 0.04 -0.17 -0.04 2.34 2.17 2wwaM1 ASP 84 H 0.01 0.05 -0.54 -0.55 8.40 7.37 2wwaM1 ASP 84 HA 0.02 0.16 0.57 -0.75 4.63 4.62 2wwaM1 ASP 84 HB2 0.01 0.07 -0.24 -0.04 2.71 2.52 2wwaM1 ASP 84 HB3 0.02 -0.04 0.01 -0.04 2.70 2.64 2wwaM1 ALA 85 H 0.02 0.17 -0.10 -0.55 8.40 7.94 2wwaM1 ALA 85 HA 0.01 -0.02 0.47 -0.75 4.34 4.04 2wwaM1 ALA 85 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2wwaM1 LYS 86 H 0.01 0.10 0.19 -0.55 8.42 8.16 2wwaM1 LYS 86 HA 0.04 0.16 0.80 -0.75 4.32 4.57 2wwaM1 LYS 86 HB2 -0.00 -0.09 0.04 -0.04 1.87 1.78 2wwaM1 LYS 86 HB3 0.02 0.02 -0.12 -0.04 1.79 1.67 2wwaM1 LYS 86 HG2 0.03 0.13 -0.19 -0.04 1.46 1.38 2wwaM1 LYS 86 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.42 2wwaM1 LYS 86 HD2 0.05 0.00 -0.05 -0.04 1.69 1.65 2wwaM1 LYS 86 HD3 0.07 -0.03 -0.05 -0.04 1.68 1.62 2wwaM1 LYS 86 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 2wwaM1 LYS 86 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.96 2wwaM1 ASN 87 H 0.04 0.21 -0.11 -0.55 8.53 8.13 2wwaM1 ASN 87 HA -0.01 0.38 0.60 -0.75 4.76 4.97 2wwaM1 ASN 87 HB2 0.02 0.06 -0.03 -0.04 2.88 2.89 2wwaM1 ASN 87 HB3 0.04 -0.17 0.14 -0.04 2.79 2.77 2wwaM1 ASN 87 HD21 0.04 0.01 -0.06 -0.04 7.03 6.99 2wwaM1 ASN 87 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 2wwaM1 PRO 88 HA 0.18 0.02 0.60 -0.51 4.44 4.73 2wwaM1 PRO 88 HB2 -0.19 0.02 -0.07 -0.04 2.28 2.00 2wwaM1 PRO 88 HB3 -0.30 0.00 -0.02 -0.04 2.02 1.66 2wwaM1 PRO 88 HG2 -0.16 0.08 -0.05 -0.04 2.03 1.86 2wwaM1 PRO 88 HG3 0.10 0.05 -0.06 -0.04 2.03 2.08 2wwaM1 PRO 88 HD2 -0.13 0.14 -0.03 -0.04 3.68 3.63 2wwaM1 PRO 88 HD3 -0.02 0.08 -0.38 -0.04 3.65 3.29 2wwaM1 LEU 89 H 0.35 0.08 -0.06 -0.55 8.37 8.20 2wwaM1 LEU 89 HA 0.05 0.32 0.74 -0.75 4.35 4.70 2wwaM1 LEU 89 HB2 0.10 0.10 -0.29 -0.04 1.64 1.50 2wwaM1 LEU 89 HB3 0.15 -0.26 0.21 -0.04 1.64 1.69 2wwaM1 LEU 89 HG 0.08 -0.00 -0.02 -0.04 1.64 1.66 2wwaM1 LEU 89 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 2wwaM1 LEU 89 HD23 0.05 0.05 -0.01 -0.04 0.89 0.93 2wwaM1 PHE 90 H -0.13 0.32 -0.18 -0.55 8.34 7.80 2wwaM1 PHE 90 HA 0.04 0.12 0.54 -0.75 4.62 4.56 2wwaM1 PHE 90 HB2 0.04 0.05 0.18 -0.04 3.15 3.38 2wwaM1 PHE 90 HB3 0.04 -0.05 0.17 -0.04 3.06 3.18 2wwaM1 PHE 90 HD2 0.04 -0.09 -0.09 -0.04 7.28 7.11 2wwaM1 PHE 90 HE2 0.04 0.06 0.02 -0.04 7.38 7.46 2wwaM1 PHE 90 HZ 0.06 0.06 -0.02 -0.04 7.32 7.38 2wwaM1 SER 91 H 0.23 0.24 0.11 -0.55 8.46 8.50 2wwaM1 SER 91 HA -0.03 0.16 0.83 -0.75 4.49 4.70 2wwaM1 SER 91 HB2 0.08 0.03 -0.02 -0.04 3.95 4.00 2wwaM1 SER 91 HB3 0.11 -0.02 0.13 -0.04 3.93 4.11 2wwaM1 TYR 92 H -0.03 0.23 -0.11 -0.55 8.29 7.83 2wwaM1 TYR 92 HA -0.30 0.15 0.42 -0.75 4.56 4.08 2wwaM1 TYR 92 HB2 -0.26 -0.03 -0.18 -0.04 3.06 2.55 2wwaM1 TYR 92 HB3 -0.13 0.07 -0.05 -0.04 2.98 2.83 2wwaM1 TYR 92 HD2 -0.12 -0.02 -0.02 -0.04 7.15 6.94 2wwaM1 TYR 92 HE2 -0.02 0.02 -0.00 -0.04 6.85 6.80