============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 26 0.840 13.875 33.401 21.918 -99.200 -91.000 TYR 58 0.840 -3.110 7.652 30.504 -99.200 -91.000 HIS 59 0.900 -4.393 9.560 24.759 -99.200 -91.000 HIS 71 0.900 -1.592 18.805 19.437 -99.200 -91.000 PHE 76 1.000 7.986 25.110 20.626 -99.200 -91.000 HIS 77 0.900 6.980 18.893 15.144 -99.200 -91.000 TYR 108 0.840 10.848 15.803 17.438 -99.200 -91.000 TYR 141 0.840 19.436 34.511 51.397 -99.200 -91.000 TYR 142 0.840 12.958 26.188 49.829 -99.200 -91.000 TYR 175 0.840 18.359 40.133 39.205 -99.200 -91.000 HIS 192 0.900 25.879 25.975 48.707 -99.200 -91.000 PHE 193 1.000 23.734 25.373 44.904 -99.200 -91.000 PHE 198 1.000 22.204 27.289 32.159 -99.200 -91.000 TRP 199 1.040 28.680 33.090 33.891 -99.200 -91.000 TRP6 199 1.020 29.071 34.370 35.838 -99.200 -91.000 PHE 214 1.000 -1.846 38.750 25.916 -99.200 -91.000 HIS 221 0.900 2.414 39.188 24.670 -99.200 -91.000 HIS 229 0.900 16.404 41.892 23.117 -99.200 -91.000 TYR 231 0.840 13.299 32.485 28.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wcv11 LYS 5 HA 0.01 0.02 0.23 -0.75 4.32 3.82 1wcv11 LYS 5 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 1wcv11 LYS 5 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 1wcv11 LYS 5 HG2 0.01 -0.06 -0.07 -0.04 1.46 1.30 1wcv11 LYS 5 HG3 0.02 0.07 -0.37 -0.04 1.46 1.14 1wcv11 LYS 5 HD2 0.01 0.07 0.01 -0.04 1.69 1.75 1wcv11 LYS 5 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 1wcv11 LYS 5 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.84 1wcv11 LYS 5 HE3 0.02 0.10 -0.08 -0.04 2.99 2.99 1wcv11 VAL 6 H 0.01 0.23 0.09 -0.55 8.24 8.03 1wcv11 VAL 6 HA 0.01 -0.01 0.54 -0.75 4.13 3.91 1wcv11 VAL 6 HB 0.02 0.05 0.15 -0.04 2.12 2.30 1wcv11 VAL 6 HG13 0.02 -0.05 -0.22 -0.04 0.97 0.68 1wcv11 VAL 6 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1wcv11 ARG 7 H 0.02 -0.02 0.31 -0.55 8.46 8.22 1wcv11 ARG 7 HA 0.02 0.27 0.94 -0.75 4.34 4.81 1wcv11 ARG 7 HB2 0.02 0.10 -0.04 -0.04 1.90 1.94 1wcv11 ARG 7 HB3 0.03 -0.08 0.08 -0.04 1.80 1.78 1wcv11 ARG 7 HG2 0.05 -0.21 -0.17 -0.04 1.67 1.29 1wcv11 ARG 7 HG3 0.04 0.39 0.17 -0.04 1.67 2.21 1wcv11 ARG 7 HD2 0.05 0.17 0.01 -0.04 3.22 3.40 1wcv11 ARG 7 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.18 1wcv11 ARG 8 H 0.01 0.05 0.28 -0.55 8.46 8.25 1wcv11 ARG 8 HA 0.00 0.24 1.01 -0.75 4.34 4.84 1wcv11 ARG 8 HB2 0.01 -0.01 0.28 -0.04 1.90 2.13 1wcv11 ARG 8 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.72 1wcv11 ARG 8 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 1wcv11 ARG 8 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.55 1wcv11 ARG 8 HD2 0.01 0.21 0.09 -0.04 3.22 3.49 1wcv11 ARG 8 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.04 1wcv11 ILE 9 H -0.01 0.82 0.42 -0.55 8.25 8.93 1wcv11 ILE 9 HA 0.01 0.34 1.10 -0.75 4.18 4.87 1wcv11 ILE 9 HB -0.00 -0.06 0.05 -0.04 1.89 1.84 1wcv11 ILE 9 HG12 0.02 0.03 -0.23 -0.04 1.49 1.26 1wcv11 ILE 9 HG13 0.01 -0.02 -0.58 -0.04 1.21 0.58 1wcv11 ILE 9 HG23 0.02 -0.03 -0.30 -0.04 0.93 0.59 1wcv11 ILE 9 HD13 0.02 0.01 -0.19 -0.04 0.88 0.68 1wcv11 ALA 10 H 0.01 0.70 0.42 -0.55 8.40 8.98 1wcv11 ALA 10 HA -0.00 0.09 0.96 -0.75 4.34 4.63 1wcv11 ALA 10 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1wcv11 LEU 11 H -0.00 0.68 0.39 -0.55 8.37 8.90 1wcv11 LEU 11 HA 0.01 0.31 0.94 -0.75 4.35 4.86 1wcv11 LEU 11 HB2 -0.01 -0.10 0.25 -0.04 1.64 1.74 1wcv11 LEU 11 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1wcv11 LEU 11 HG -0.02 -0.11 -0.07 -0.04 1.64 1.41 1wcv11 LEU 11 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1wcv11 LEU 11 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 1wcv11 ALA 12 H 0.01 0.63 0.29 -0.55 8.40 8.78 1wcv11 ALA 12 HA 0.01 0.08 0.72 -0.75 4.34 4.39 1wcv11 ALA 12 HB3 0.00 0.02 -0.11 -0.04 1.41 1.28 1wcv11 ASN 13 H 0.01 0.30 0.19 -0.55 8.53 8.48 1wcv11 ASN 13 HA 0.00 0.20 0.53 -0.75 4.76 4.74 1wcv11 ASN 13 HB2 0.03 -0.16 0.16 -0.04 2.88 2.86 1wcv11 ASN 13 HB3 0.01 0.25 -0.01 -0.04 2.79 3.00 1wcv11 ASN 13 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.87 1wcv11 ASN 13 HD22 0.03 0.71 0.10 -0.04 7.74 8.54 1wcv11 GLN 14 H 0.04 0.18 0.14 -0.55 8.47 8.28 1wcv11 GLN 14 HA 0.03 0.13 0.57 -0.75 4.36 4.33 1wcv11 GLN 14 HB2 0.07 0.12 0.18 -0.04 2.15 2.49 1wcv11 GLN 14 HB3 0.13 -0.06 0.14 -0.04 2.02 2.18 1wcv11 GLN 14 HG2 0.07 -0.01 -0.01 -0.04 2.40 2.40 1wcv11 GLN 14 HG3 0.05 0.05 0.04 -0.04 2.39 2.49 1wcv11 GLN 14 HE21 0.09 0.03 0.02 -0.04 6.97 7.07 1wcv11 GLN 14 HE22 0.06 0.02 -0.02 -0.04 7.69 7.71 1wcv11 LYS 15 H 0.05 0.08 0.05 -0.55 8.42 8.04 1wcv11 LYS 15 HA 0.00 0.26 0.89 -0.75 4.32 4.71 1wcv11 LYS 15 HB2 0.01 0.00 0.02 -0.04 1.87 1.86 1wcv11 LYS 15 HB3 -0.03 0.03 0.11 -0.04 1.79 1.85 1wcv11 LYS 15 HG2 -0.06 0.10 -0.08 -0.04 1.46 1.37 1wcv11 LYS 15 HG3 0.03 -0.09 -0.06 -0.04 1.46 1.29 1wcv11 LYS 15 HD2 -0.20 0.03 -0.01 -0.04 1.69 1.48 1wcv11 LYS 15 HD3 -0.52 0.03 -0.02 -0.04 1.68 1.13 1wcv11 LYS 15 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1wcv11 LYS 15 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1wcv11 GLY 16 H 0.02 0.03 -0.31 -0.55 8.43 7.63 1wcv11 GLY 16 HA2 0.01 0.08 0.24 -0.51 4.01 3.84 1wcv11 GLY 16 HA3 0.01 0.07 0.46 -0.51 4.01 4.04 1wcv11 GLY 17 H 0.01 0.14 0.16 -0.55 8.43 8.19 1wcv11 GLY 17 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1wcv11 GLY 17 HA3 0.02 0.19 0.87 -0.51 4.01 4.58 1wcv11 VAL 18 H 0.02 0.21 0.13 -0.55 8.24 8.05 1wcv11 VAL 18 HA 0.02 0.12 0.43 -0.75 4.13 3.94 1wcv11 VAL 18 HB 0.02 0.08 0.10 -0.04 2.12 2.29 1wcv11 VAL 18 HG13 0.03 0.00 0.03 -0.04 0.97 1.00 1wcv11 VAL 18 HG23 0.03 0.03 -0.09 -0.04 0.95 0.88 1wcv11 GLY 19 H 0.04 0.10 -0.20 -0.55 8.43 7.82 1wcv11 GLY 19 HA2 0.08 0.07 0.25 -0.51 4.01 3.90 1wcv11 GLY 19 HA3 0.06 0.07 0.10 -0.51 4.01 3.73 1wcv11 LYS 20 H 0.03 0.16 -0.58 -0.55 8.42 7.48 1wcv11 LYS 20 HA 0.04 0.13 0.30 -0.75 4.32 4.03 1wcv11 LYS 20 HB2 0.02 0.06 -0.12 -0.04 1.87 1.80 1wcv11 LYS 20 HB3 0.02 0.06 -0.07 -0.04 1.79 1.76 1wcv11 LYS 20 HG2 0.01 -0.03 -0.35 -0.04 1.46 1.05 1wcv11 LYS 20 HG3 0.02 0.03 -0.16 -0.04 1.46 1.31 1wcv11 LYS 20 HD2 0.01 0.25 -0.12 -0.04 1.69 1.79 1wcv11 LYS 20 HD3 0.01 -0.13 -0.11 -0.04 1.68 1.41 1wcv11 LYS 20 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1wcv11 LYS 20 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.82 1wcv11 THR 21 H 0.01 0.27 -0.14 -0.55 8.28 7.88 1wcv11 THR 21 HA -0.01 0.07 0.45 -0.75 4.39 4.14 1wcv11 THR 21 HB 0.00 0.08 0.06 -0.04 4.32 4.42 1wcv11 THR 21 HG23 -0.01 -0.00 -0.28 -0.04 1.22 0.89 1wcv11 THR 22 H 0.02 0.65 -0.15 -0.55 8.28 8.25 1wcv11 THR 22 HA -0.04 0.06 0.38 -0.75 4.39 4.04 1wcv11 THR 22 HB 0.08 0.02 0.04 -0.04 4.32 4.41 1wcv11 THR 22 HG23 0.06 -0.02 -0.12 -0.04 1.22 1.10 1wcv11 THR 23 H 0.03 0.40 -0.47 -0.55 8.28 7.68 1wcv11 THR 23 HA -0.11 0.00 0.38 -0.75 4.39 3.90 1wcv11 THR 23 HB 0.05 0.15 0.12 -0.04 4.32 4.59 1wcv11 THR 23 HG23 0.10 -0.01 -0.18 -0.04 1.22 1.09 1wcv11 ALA 24 H -0.04 0.43 -0.14 -0.55 8.40 8.11 1wcv11 ALA 24 HA -0.07 0.07 0.33 -0.75 4.34 3.91 1wcv11 ALA 24 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1wcv11 ILE 25 H -0.09 0.57 -0.18 -0.55 8.25 8.00 1wcv11 ILE 25 HA -0.07 0.07 0.32 -0.75 4.18 3.74 1wcv11 ILE 25 HB -0.08 0.03 0.11 -0.04 1.89 1.91 1wcv11 ILE 25 HG12 -0.02 0.11 0.02 -0.04 1.49 1.56 1wcv11 ILE 25 HG13 -0.00 0.02 -0.10 -0.04 1.21 1.09 1wcv11 ILE 25 HG23 0.01 0.00 -0.25 -0.04 0.93 0.65 1wcv11 ILE 25 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1wcv11 ASN 26 H -0.31 0.60 -0.09 -0.55 8.53 8.19 1wcv11 ASN 26 HA -0.18 0.01 0.56 -0.75 4.76 4.40 1wcv11 ASN 26 HB2 -1.30 0.17 0.11 -0.04 2.88 1.82 1wcv11 ASN 26 HB3 -0.37 -0.03 0.04 -0.04 2.79 2.39 1wcv11 ASN 26 HD21 -0.08 -0.04 0.05 -0.04 7.03 6.93 1wcv11 ASN 26 HD22 -0.44 0.14 0.03 -0.04 7.74 7.42 1wcv11 LEU 27 H -0.22 0.63 -0.19 -0.55 8.37 8.03 1wcv11 LEU 27 HA 0.04 0.05 0.42 -0.75 4.35 4.10 1wcv11 LEU 27 HB2 -0.07 0.40 0.14 -0.04 1.64 2.07 1wcv11 LEU 27 HB3 -0.09 0.03 -0.07 -0.04 1.64 1.46 1wcv11 LEU 27 HG 0.00 -0.06 -0.08 -0.04 1.64 1.46 1wcv11 LEU 27 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 1wcv11 LEU 27 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1wcv11 ALA 28 H -0.26 0.39 -0.30 -0.55 8.40 7.68 1wcv11 ALA 28 HA -0.33 0.05 0.32 -0.75 4.34 3.62 1wcv11 ALA 28 HB3 -0.84 0.05 0.03 -0.04 1.41 0.61 1wcv11 ALA 29 H -0.33 0.30 -0.22 -0.55 8.40 7.60 1wcv11 ALA 29 HA -0.05 0.17 0.40 -0.75 4.34 4.10 1wcv11 ALA 29 HB3 -0.19 -0.01 0.11 -0.04 1.41 1.28 1wcv11 TYR 30 H -0.03 0.47 -0.22 -0.55 8.29 7.95 1wcv11 TYR 30 HA -0.00 0.08 0.69 -0.75 4.56 4.57 1wcv11 TYR 30 HB2 -0.01 0.12 0.09 -0.04 3.06 3.22 1wcv11 TYR 30 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 1wcv11 TYR 30 HD2 0.01 0.16 -0.02 -0.04 7.15 7.26 1wcv11 TYR 30 HE2 0.02 -0.06 -0.03 -0.04 6.85 6.73 1wcv11 LEU 31 H -0.02 0.58 -0.11 -0.55 8.37 8.27 1wcv11 LEU 31 HA 0.03 0.06 0.45 -0.75 4.35 4.14 1wcv11 LEU 31 HB2 -0.08 0.05 0.08 -0.04 1.64 1.65 1wcv11 LEU 31 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 1wcv11 LEU 31 HG -0.01 0.08 0.04 -0.04 1.64 1.70 1wcv11 LEU 31 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.65 1wcv11 LEU 31 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1wcv11 ALA 32 H -0.06 0.41 -0.33 -0.55 8.40 7.88 1wcv11 ALA 32 HA 0.02 0.25 0.52 -0.75 4.34 4.38 1wcv11 ALA 32 HB3 0.08 0.06 0.07 -0.04 1.41 1.59 1wcv11 ARG 33 H 0.00 0.29 -0.19 -0.55 8.46 8.00 1wcv11 ARG 33 HA 0.02 0.04 0.46 -0.75 4.34 4.11 1wcv11 ARG 33 HB2 0.06 0.05 0.16 -0.04 1.90 2.14 1wcv11 ARG 33 HB3 0.06 -0.06 0.11 -0.04 1.80 1.87 1wcv11 ARG 33 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1wcv11 ARG 33 HG3 -0.06 0.18 0.11 -0.04 1.67 1.87 1wcv11 ARG 33 HD2 -0.36 -0.03 -0.05 -0.04 3.22 2.74 1wcv11 ARG 33 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1wcv11 LEU 34 H 0.04 0.27 -0.78 -0.55 8.37 7.36 1wcv11 LEU 34 HA 0.04 0.05 0.60 -0.75 4.35 4.29 1wcv11 LEU 34 HB2 0.03 0.18 0.11 -0.04 1.64 1.91 1wcv11 LEU 34 HB3 0.03 -0.05 0.10 -0.04 1.64 1.69 1wcv11 LEU 34 HG 0.08 0.18 -0.01 -0.04 1.64 1.84 1wcv11 LEU 34 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.76 1wcv11 LEU 34 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.86 1wcv11 GLY 35 H 0.03 0.44 -0.43 -0.55 8.43 7.93 1wcv11 GLY 35 HA2 0.02 -0.00 0.27 -0.51 4.01 3.79 1wcv11 GLY 35 HA3 0.02 0.05 0.60 -0.51 4.01 4.17 1wcv11 LYS 36 H 0.02 0.30 0.12 -0.55 8.42 8.31 1wcv11 LYS 36 HA 0.02 0.14 0.85 -0.75 4.32 4.59 1wcv11 LYS 36 HB2 0.01 0.01 -0.18 -0.04 1.87 1.67 1wcv11 LYS 36 HB3 0.02 -0.05 -0.10 -0.04 1.79 1.63 1wcv11 LYS 36 HG2 0.02 0.01 -0.27 -0.04 1.46 1.18 1wcv11 LYS 36 HG3 0.02 -0.06 -0.08 -0.04 1.46 1.30 1wcv11 LYS 36 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1wcv11 LYS 36 HD3 0.02 0.06 -0.16 -0.04 1.68 1.56 1wcv11 LYS 36 HE2 0.02 0.04 -0.10 -0.04 2.99 2.91 1wcv11 LYS 36 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1wcv11 ARG 37 H 0.04 0.15 0.20 -0.55 8.46 8.29 1wcv11 ARG 37 HA 0.04 0.14 0.66 -0.75 4.34 4.43 1wcv11 ARG 37 HB2 0.07 -0.23 0.34 -0.04 1.90 2.04 1wcv11 ARG 37 HB3 0.06 0.04 0.10 -0.04 1.80 1.96 1wcv11 ARG 37 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1wcv11 ARG 37 HG3 0.00 0.01 0.11 -0.04 1.67 1.75 1wcv11 ARG 37 HD2 -0.09 0.29 0.15 -0.04 3.22 3.53 1wcv11 ARG 37 HD3 -0.09 -0.05 0.05 -0.04 3.22 3.08 1wcv11 VAL 38 H 0.08 0.24 0.26 -0.55 8.24 8.27 1wcv11 VAL 38 HA 0.01 0.38 1.21 -0.75 4.13 4.98 1wcv11 VAL 38 HB -0.01 0.00 0.06 -0.04 2.12 2.13 1wcv11 VAL 38 HG13 -0.16 -0.02 -0.24 -0.04 0.97 0.51 1wcv11 VAL 38 HG23 -0.02 0.03 -0.41 -0.04 0.95 0.50 1wcv11 LEU 39 H -0.22 0.65 0.40 -0.55 8.37 8.66 1wcv11 LEU 39 HA -0.20 0.28 1.05 -0.75 4.35 4.72 1wcv11 LEU 39 HB2 -1.76 -0.00 -0.06 -0.04 1.64 -0.22 1wcv11 LEU 39 HB3 -0.52 0.01 0.15 -0.04 1.64 1.25 1wcv11 LEU 39 HG -0.15 -0.05 -0.43 -0.04 1.64 0.96 1wcv11 LEU 39 HD13 -0.09 0.05 -0.20 -0.04 0.93 0.66 1wcv11 LEU 39 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.56 1wcv11 LEU 40 H 0.08 0.84 0.41 -0.55 8.37 9.15 1wcv11 LEU 40 HA -0.06 0.20 1.02 -0.75 4.35 4.76 1wcv11 LEU 40 HB2 -0.11 0.03 -0.02 -0.04 1.64 1.51 1wcv11 LEU 40 HB3 0.20 0.01 0.11 -0.04 1.64 1.91 1wcv11 LEU 40 HG 0.03 -0.11 -0.40 -0.04 1.64 1.11 1wcv11 LEU 40 HD13 -0.06 0.04 -0.09 -0.04 0.93 0.78 1wcv11 LEU 40 HD23 0.05 -0.00 -0.20 -0.04 0.89 0.70 1wcv11 VAL 41 H -0.03 0.87 0.36 -0.55 8.24 8.89 1wcv11 VAL 41 HA 0.01 0.17 1.03 -0.75 4.13 4.59 1wcv11 VAL 41 HB -0.01 -0.03 0.12 -0.04 2.12 2.15 1wcv11 VAL 41 HG13 0.00 0.00 -0.21 -0.04 0.97 0.72 1wcv11 VAL 41 HG23 -0.02 0.03 -0.20 -0.04 0.95 0.71 1wcv11 ASP 42 H 0.01 0.58 0.16 -0.55 8.40 8.60 1wcv11 ASP 42 HA -0.00 0.03 0.74 -0.75 4.63 4.64 1wcv11 ASP 42 HB2 0.00 0.06 0.04 -0.04 2.71 2.77 1wcv11 ASP 42 HB3 -0.00 0.04 0.16 -0.04 2.70 2.85 1wcv11 LEU 43 H -0.00 0.56 0.23 -0.55 8.37 8.62 1wcv11 LEU 43 HA 0.00 0.18 0.78 -0.75 4.35 4.55 1wcv11 LEU 43 HB2 -0.00 0.11 -0.11 -0.04 1.64 1.61 1wcv11 LEU 43 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.62 1wcv11 LEU 43 HG -0.00 0.01 -0.32 -0.04 1.64 1.29 1wcv11 LEU 43 HD13 -0.00 0.03 -0.14 -0.04 0.93 0.77 1wcv11 LEU 43 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.73 1wcv11 ASP 44 H 0.00 0.01 -0.11 -0.55 8.40 7.75 1wcv11 ASP 44 HA 0.00 0.28 0.80 -0.75 4.63 4.96 1wcv11 ASP 44 HB2 -0.00 0.17 -0.03 -0.04 2.71 2.81 1wcv11 ASP 44 HB3 -0.00 -0.24 0.12 -0.04 2.70 2.53 1wcv11 PRO 45 HA 0.01 0.08 0.32 -0.51 4.44 4.33 1wcv11 PRO 45 HB2 0.00 0.05 -0.02 -0.04 2.28 2.28 1wcv11 PRO 45 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1wcv11 PRO 45 HG2 0.01 0.08 0.05 -0.04 2.03 2.12 1wcv11 PRO 45 HG3 0.02 0.06 -0.06 -0.04 2.03 2.00 1wcv11 PRO 45 HD2 0.00 0.07 0.21 -0.04 3.68 3.93 1wcv11 PRO 45 HD3 0.01 0.35 0.33 -0.04 3.65 4.29 1wcv11 GLN 46 H -0.00 -0.00 -0.51 -0.55 8.47 7.41 1wcv11 GLN 46 HA -0.01 0.19 0.44 -0.75 4.36 4.23 1wcv11 GLN 46 HB2 -0.00 -0.13 -0.05 -0.04 2.15 1.92 1wcv11 GLN 46 HB3 -0.01 0.07 0.02 -0.04 2.02 2.06 1wcv11 GLN 46 HG2 -0.00 -0.06 -0.02 -0.04 2.40 2.28 1wcv11 GLN 46 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 1wcv11 GLN 46 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.93 1wcv11 GLN 46 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 1wcv11 GLY 47 H -0.00 0.52 -0.33 -0.55 8.43 8.07 1wcv11 GLY 47 HA2 -0.01 -0.06 0.28 -0.51 4.01 3.71 1wcv11 GLY 47 HA3 -0.01 0.20 0.25 -0.51 4.01 3.94 1wcv11 ASN 48 H -0.01 0.03 -0.20 -0.55 8.53 7.80 1wcv11 ASN 48 HA -0.01 0.22 0.36 -0.75 4.76 4.58 1wcv11 ASN 48 HB2 -0.00 -0.08 0.04 -0.04 2.88 2.80 1wcv11 ASN 48 HB3 -0.00 0.05 -0.04 -0.04 2.79 2.75 1wcv11 ASN 48 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 1wcv11 ASN 48 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 1wcv11 ALA 49 H -0.00 0.03 -0.08 -0.55 8.40 7.80 1wcv11 ALA 49 HA 0.00 0.13 0.35 -0.75 4.34 4.07 1wcv11 ALA 49 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 1wcv11 THR 50 H -0.01 -0.04 -0.29 -0.55 8.28 7.39 1wcv11 THR 50 HA -0.02 0.10 0.33 -0.75 4.39 4.04 1wcv11 THR 50 HB -0.03 0.18 0.13 -0.04 4.32 4.56 1wcv11 THR 50 HG23 -0.08 0.10 -0.06 -0.04 1.22 1.14 1wcv11 SER 51 H -0.02 0.46 -0.13 -0.55 8.46 8.22 1wcv11 SER 51 HA -0.02 0.16 0.55 -0.75 4.49 4.42 1wcv11 SER 51 HB2 -0.02 0.04 0.15 -0.04 3.95 4.07 1wcv11 SER 51 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.01 1wcv11 GLY 52 H -0.01 0.33 -0.33 -0.55 8.43 7.88 1wcv11 GLY 52 HA2 -0.00 0.14 0.50 -0.51 4.01 4.13 1wcv11 GLY 52 HA3 0.00 -0.09 0.30 -0.51 4.01 3.72 1wcv11 LEU 53 H -0.00 0.21 -0.72 -0.55 8.37 7.31 1wcv11 LEU 53 HA 0.01 0.14 0.60 -0.75 4.35 4.35 1wcv11 LEU 53 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 1wcv11 LEU 53 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.62 1wcv11 LEU 53 HG 0.05 0.03 -0.24 -0.04 1.64 1.45 1wcv11 LEU 53 HD13 0.13 -0.03 -0.15 -0.04 0.93 0.84 1wcv11 LEU 53 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 1wcv11 GLY 54 H -0.01 0.34 -0.25 -0.55 8.43 7.96 1wcv11 GLY 54 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1wcv11 GLY 54 HA3 -0.00 0.11 0.48 -0.51 4.01 4.09 1wcv11 VAL 55 H -0.03 0.36 -0.12 -0.55 8.24 7.89 1wcv11 VAL 55 HA -0.03 0.15 0.75 -0.75 4.13 4.25 1wcv11 VAL 55 HB -0.10 -0.04 0.07 -0.04 2.12 2.01 1wcv11 VAL 55 HG13 -0.28 -0.03 -0.11 -0.04 0.97 0.51 1wcv11 VAL 55 HG23 -0.06 0.04 -0.11 -0.04 0.95 0.78 1wcv11 ARG 56 H -0.03 0.21 0.03 -0.55 8.46 8.12 1wcv11 ARG 56 HA -0.03 0.12 0.74 -0.75 4.34 4.40 1wcv11 ARG 56 HB2 -0.02 0.08 -0.17 -0.04 1.90 1.76 1wcv11 ARG 56 HB3 -0.00 0.01 0.15 -0.04 1.80 1.91 1wcv11 ARG 56 HG2 -0.00 -0.03 -0.10 -0.04 1.67 1.49 1wcv11 ARG 56 HG3 -0.01 0.00 -0.00 -0.04 1.67 1.62 1wcv11 ARG 56 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 1wcv11 ARG 56 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1wcv11 ALA 57 H -0.06 0.18 0.04 -0.55 8.40 8.02 1wcv11 ALA 57 HA 0.05 0.23 0.97 -0.75 4.34 4.84 1wcv11 ALA 57 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 1wcv11 GLU 58 H 0.05 0.19 0.17 -0.55 8.60 8.47 1wcv11 GLU 58 HA 0.03 0.15 0.80 -0.75 4.29 4.53 1wcv11 GLU 58 HB2 0.02 0.03 -0.01 -0.04 2.09 2.08 1wcv11 GLU 58 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 1wcv11 GLU 58 HG2 0.04 -0.02 0.11 -0.04 2.34 2.42 1wcv11 GLU 58 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1wcv11 ARG 59 H 0.08 0.13 0.01 -0.55 8.46 8.13 1wcv11 ARG 59 HA 0.28 0.09 0.84 -0.75 4.34 4.81 1wcv11 ARG 59 HB2 0.06 0.06 0.12 -0.04 1.90 2.10 1wcv11 ARG 59 HB3 -0.01 0.08 0.00 -0.04 1.80 1.84 1wcv11 ARG 59 HG2 -0.35 0.03 -0.05 -0.04 1.67 1.26 1wcv11 ARG 59 HG3 -0.06 -0.14 -0.29 -0.04 1.67 1.15 1wcv11 ARG 59 HD2 -0.09 -0.01 -0.03 -0.04 3.22 3.04 1wcv11 ARG 59 HD3 -0.03 0.01 0.01 -0.04 3.22 3.16 1wcv11 GLY 60 H 0.55 0.02 0.04 -0.55 8.43 8.49 1wcv11 GLY 60 HA2 0.11 0.34 0.63 -0.51 4.01 4.58 1wcv11 GLY 60 HA3 0.08 -0.02 0.19 -0.51 4.01 3.75 1wcv11 VAL 61 H 0.05 0.54 0.22 -0.55 8.24 8.51 1wcv11 VAL 61 HA 0.05 0.14 0.36 -0.75 4.13 3.93 1wcv11 VAL 61 HB 0.01 0.01 0.00 -0.04 2.12 2.11 1wcv11 VAL 61 HG13 0.02 0.09 -0.04 -0.04 0.97 1.00 1wcv11 VAL 61 HG23 0.03 -0.00 0.04 -0.04 0.95 0.97 1wcv11 TYR 62 H 0.08 0.02 -0.27 -0.55 8.29 7.57 1wcv11 TYR 62 HA -0.08 0.12 0.37 -0.75 4.56 4.21 1wcv11 TYR 62 HB2 -0.14 -0.09 -0.07 -0.04 3.06 2.72 1wcv11 TYR 62 HB3 -0.39 -0.03 -0.07 -0.04 2.98 2.45 1wcv11 TYR 62 HD2 -0.19 0.01 -0.25 -0.04 7.15 6.68 1wcv11 TYR 62 HE2 -0.05 -0.14 0.04 -0.04 6.85 6.67 1wcv11 HIS 63 H 0.01 0.13 -0.26 -0.55 8.41 7.74 1wcv11 HIS 63 HA 0.16 0.09 0.41 -0.75 4.63 4.54 1wcv11 HIS 63 HB2 0.08 0.21 0.02 -0.04 3.26 3.53 1wcv11 HIS 63 HB3 0.07 0.04 0.00 -0.04 3.20 3.27 1wcv11 HIS 63 HD2 0.11 0.07 -0.00 -0.04 6.97 7.09 1wcv11 HIS 63 HE1 -0.01 0.32 0.19 -0.04 7.75 8.21 1wcv11 LEU 64 H 0.10 0.14 -0.42 -0.55 8.37 7.64 1wcv11 LEU 64 HA 0.07 0.38 0.31 -0.75 4.35 4.35 1wcv11 LEU 64 HB2 0.06 -0.05 0.01 -0.04 1.64 1.62 1wcv11 LEU 64 HB3 0.03 0.11 0.11 -0.04 1.64 1.85 1wcv11 LEU 64 HG 0.02 0.07 -0.20 -0.04 1.64 1.50 1wcv11 LEU 64 HD13 0.05 0.03 -0.01 -0.04 0.93 0.96 1wcv11 LEU 64 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 1wcv11 LEU 65 H -0.04 0.38 -0.18 -0.55 8.37 7.98 1wcv11 LEU 65 HA -0.05 0.11 0.42 -0.75 4.35 4.08 1wcv11 LEU 65 HB2 -0.26 0.06 0.05 -0.04 1.64 1.45 1wcv11 LEU 65 HB3 -0.14 -0.03 0.02 -0.04 1.64 1.45 1wcv11 LEU 65 HG -0.06 0.15 0.01 -0.04 1.64 1.70 1wcv11 LEU 65 HD13 -0.12 -0.04 -0.07 -0.04 0.93 0.65 1wcv11 LEU 65 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.64 1wcv11 GLN 66 H -0.03 0.05 -0.71 -0.55 8.47 7.23 1wcv11 GLN 66 HA -0.03 0.07 0.55 -0.75 4.36 4.19 1wcv11 GLN 66 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 1wcv11 GLN 66 HB3 0.17 -0.15 0.23 -0.04 2.02 2.22 1wcv11 GLN 66 HG2 0.18 -0.02 0.13 -0.04 2.40 2.64 1wcv11 GLN 66 HG3 0.11 0.02 0.14 -0.04 2.39 2.62 1wcv11 GLN 66 HE21 0.21 -0.04 -0.01 -0.04 6.97 7.09 1wcv11 GLN 66 HE22 0.16 0.04 0.01 -0.04 7.69 7.86 1wcv11 GLY 67 H 0.01 0.29 -0.85 -0.55 8.43 7.34 1wcv11 GLY 67 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 1wcv11 GLY 67 HA3 0.03 0.06 0.61 -0.51 4.01 4.20 1wcv11 GLU 68 H 0.08 0.22 -0.33 -0.55 8.60 8.03 1wcv11 GLU 68 HA 0.03 0.02 0.36 -0.75 4.29 3.95 1wcv11 GLU 68 HB2 0.11 -0.08 -0.15 -0.04 2.09 1.92 1wcv11 GLU 68 HB3 0.03 0.01 -0.07 -0.04 1.99 1.91 1wcv11 GLU 68 HG2 0.04 0.00 0.00 -0.04 2.34 2.34 1wcv11 GLU 68 HG3 0.11 0.08 0.00 -0.04 2.34 2.49 1wcv11 PRO 69 HA 0.03 0.08 0.44 -0.51 4.44 4.48 1wcv11 PRO 69 HB2 0.02 -0.08 0.02 -0.04 2.28 2.20 1wcv11 PRO 69 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1wcv11 PRO 69 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 1wcv11 PRO 69 HG3 0.02 0.12 0.12 -0.04 2.03 2.25 1wcv11 PRO 69 HD2 0.02 0.04 0.15 -0.04 3.68 3.84 1wcv11 PRO 69 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 1wcv11 LEU 70 H 0.05 0.18 0.17 -0.55 8.37 8.23 1wcv11 LEU 70 HA 0.07 0.12 0.39 -0.75 4.35 4.17 1wcv11 LEU 70 HB2 0.08 0.10 0.10 -0.04 1.64 1.87 1wcv11 LEU 70 HB3 0.08 -0.01 0.15 -0.04 1.64 1.82 1wcv11 LEU 70 HG 0.16 -0.03 -0.33 -0.04 1.64 1.41 1wcv11 LEU 70 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1wcv11 LEU 70 HD23 0.21 0.02 -0.15 -0.04 0.89 0.93 1wcv11 GLU 71 H 0.05 0.12 -0.02 -0.55 8.60 8.20 1wcv11 GLU 71 HA 0.05 0.07 0.31 -0.75 4.29 3.97 1wcv11 GLU 71 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 1wcv11 GLU 71 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1wcv11 GLU 71 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1wcv11 GLU 71 HG3 0.03 -0.04 0.08 -0.04 2.34 2.37 1wcv11 GLY 72 H 0.02 0.16 -0.68 -0.55 8.43 7.38 1wcv11 GLY 72 HA2 -0.03 0.16 0.67 -0.51 4.01 4.30 1wcv11 GLY 72 HA3 -0.01 -0.04 0.23 -0.51 4.01 3.68 1wcv11 LEU 73 H 0.03 0.65 -0.12 -0.55 8.37 8.38 1wcv11 LEU 73 HA 0.05 0.13 0.87 -0.75 4.35 4.64 1wcv11 LEU 73 HB2 0.07 0.06 0.05 -0.04 1.64 1.78 1wcv11 LEU 73 HB3 0.10 -0.12 -0.10 -0.04 1.64 1.48 1wcv11 LEU 73 HG 0.05 0.12 -0.32 -0.04 1.64 1.44 1wcv11 LEU 73 HD13 0.10 -0.01 -0.31 -0.04 0.93 0.68 1wcv11 LEU 73 HD23 0.07 -0.03 -0.17 -0.04 0.89 0.73 1wcv11 VAL 74 H 0.03 0.21 0.01 -0.55 8.24 7.94 1wcv11 VAL 74 HA 0.12 0.18 0.50 -0.75 4.13 4.18 1wcv11 VAL 74 HB 0.01 -0.07 -0.14 -0.04 2.12 1.88 1wcv11 VAL 74 HG13 0.14 0.01 -0.16 -0.04 0.97 0.92 1wcv11 VAL 74 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 1wcv11 HIS 75 H 0.16 0.60 0.40 -0.55 8.41 9.03 1wcv11 HIS 75 HA -0.09 0.22 0.91 -0.75 4.63 4.92 1wcv11 HIS 75 HB2 -0.04 -0.07 0.20 -0.04 3.26 3.32 1wcv11 HIS 75 HB3 -0.06 0.06 0.00 -0.04 3.20 3.16 1wcv11 HIS 75 HD2 -0.03 -0.01 -0.00 -0.04 6.97 6.88 1wcv11 HIS 75 HE1 -0.00 0.03 0.04 -0.04 7.75 7.78 1wcv11 PRO 76 HA 0.05 0.23 0.71 -0.51 4.44 4.91 1wcv11 PRO 76 HB2 0.00 -0.03 0.00 -0.04 2.28 2.22 1wcv11 PRO 76 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 1wcv11 PRO 76 HG2 -0.05 0.00 0.17 -0.04 2.03 2.11 1wcv11 PRO 76 HG3 -0.07 0.03 0.09 -0.04 2.03 2.03 1wcv11 PRO 76 HD2 -0.11 0.08 0.26 -0.04 3.68 3.87 1wcv11 PRO 76 HD3 -0.18 0.20 0.14 -0.04 3.65 3.76 1wcv11 VAL 77 H -0.22 0.86 0.38 -0.55 8.24 8.71 1wcv11 VAL 77 HA -0.17 0.08 0.69 -0.75 4.13 3.98 1wcv11 VAL 77 HB -0.16 0.12 -0.21 -0.04 2.12 1.82 1wcv11 VAL 77 HG13 -0.74 -0.00 -0.12 -0.04 0.97 0.07 1wcv11 VAL 77 HG23 -0.19 -0.00 -0.04 -0.04 0.95 0.68 1wcv11 ASP 78 H -0.15 0.20 0.14 -0.55 8.40 8.04 1wcv11 ASP 78 HA -0.07 0.04 0.35 -0.75 4.63 4.20 1wcv11 ASP 78 HB2 -0.06 -0.01 0.07 -0.04 2.71 2.67 1wcv11 ASP 78 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 1wcv11 GLY 79 H -0.07 0.03 -0.30 -0.55 8.43 7.54 1wcv11 GLY 79 HA2 0.02 -0.03 0.30 -0.51 4.01 3.79 1wcv11 GLY 79 HA3 0.06 0.14 0.56 -0.51 4.01 4.26 1wcv11 PHE 80 H -0.34 0.73 -0.12 -0.55 8.34 8.06 1wcv11 PHE 80 HA -0.05 0.17 0.91 -0.75 4.62 4.91 1wcv11 PHE 80 HB2 -0.03 0.11 0.19 -0.04 3.15 3.38 1wcv11 PHE 80 HB3 -0.03 0.05 -0.03 -0.04 3.06 3.00 1wcv11 PHE 80 HD2 -0.03 0.11 -0.24 -0.04 7.28 7.09 1wcv11 PHE 80 HE2 -0.05 -0.10 -0.13 -0.04 7.38 7.06 1wcv11 PHE 80 HZ -0.05 -0.08 -0.11 -0.04 7.32 7.03 1wcv11 HIS 81 H 0.27 0.73 0.40 -0.55 8.41 9.25 1wcv11 HIS 81 HA 0.00 0.25 1.05 -0.75 4.63 5.18 1wcv11 HIS 81 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 1wcv11 HIS 81 HB3 0.10 -0.04 -0.10 -0.04 3.20 3.11 1wcv11 HIS 81 HD2 0.03 0.13 -0.47 -0.04 6.97 6.62 1wcv11 HIS 81 HE1 0.07 -0.00 -0.09 -0.04 7.75 7.69 1wcv11 LEU 82 H 0.08 0.68 0.33 -0.55 8.37 8.91 1wcv11 LEU 82 HA 0.12 0.28 1.11 -0.75 4.35 5.11 1wcv11 LEU 82 HB2 0.10 -0.01 -0.05 -0.04 1.64 1.64 1wcv11 LEU 82 HB3 0.01 0.11 0.15 -0.04 1.64 1.86 1wcv11 LEU 82 HG -0.01 -0.02 -0.59 -0.04 1.64 0.98 1wcv11 LEU 82 HD13 0.05 0.02 -0.19 -0.04 0.93 0.78 1wcv11 LEU 82 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1wcv11 LEU 83 H 0.04 0.68 0.28 -0.55 8.37 8.83 1wcv11 LEU 83 HA 0.07 0.23 0.68 -0.75 4.35 4.59 1wcv11 LEU 83 HB2 0.03 0.02 -0.01 -0.04 1.64 1.64 1wcv11 LEU 83 HB3 0.03 -0.14 0.23 -0.04 1.64 1.71 1wcv11 LEU 83 HG 0.07 0.04 -0.13 -0.04 1.64 1.58 1wcv11 LEU 83 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 1wcv11 LEU 83 HD23 0.07 0.04 -0.26 -0.04 0.89 0.69 1wcv11 PRO 84 HA -0.04 -0.07 0.47 -0.51 4.44 4.30 1wcv11 PRO 84 HB2 -0.12 0.05 -0.02 -0.04 2.28 2.15 1wcv11 PRO 84 HB3 -0.22 0.03 0.07 -0.04 2.02 1.85 1wcv11 PRO 84 HG2 -0.03 0.09 0.15 -0.04 2.03 2.19 1wcv11 PRO 84 HG3 -0.49 0.07 0.09 -0.04 2.03 1.66 1wcv11 PRO 84 HD2 0.08 0.24 0.27 -0.04 3.68 4.23 1wcv11 PRO 84 HD3 -0.07 0.28 0.04 -0.04 3.65 3.86 1wcv11 ALA 85 H -0.03 0.15 0.24 -0.55 8.40 8.22 1wcv11 ALA 85 HA 0.01 0.01 0.89 -0.75 4.34 4.50 1wcv11 ALA 85 HB3 -0.00 0.06 0.01 -0.04 1.41 1.43 1wcv11 THR 86 H 0.00 0.05 0.19 -0.55 8.28 7.98 1wcv11 THR 86 HA -0.01 0.36 0.81 -0.75 4.39 4.80 1wcv11 THR 86 HB -0.01 0.13 0.10 -0.04 4.32 4.50 1wcv11 THR 86 HG23 0.02 0.05 -0.48 -0.04 1.22 0.77 1wcv11 PRO 87 HA -0.02 0.17 0.51 -0.51 4.44 4.59 1wcv11 PRO 87 HB2 -0.03 0.03 0.14 -0.04 2.28 2.38 1wcv11 PRO 87 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 1wcv11 PRO 87 HG2 -0.03 0.03 -0.02 -0.04 2.03 1.97 1wcv11 PRO 87 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 1wcv11 PRO 87 HD2 -0.02 0.14 0.22 -0.04 3.68 3.99 1wcv11 PRO 87 HD3 -0.02 0.21 0.15 -0.04 3.65 3.95 1wcv11 ASP 88 H -0.06 -0.08 -1.07 -0.55 8.40 6.64 1wcv11 ASP 88 HA -0.18 0.19 0.61 -0.75 4.63 4.50 1wcv11 ASP 88 HB2 -0.16 0.09 -0.01 -0.04 2.71 2.59 1wcv11 ASP 88 HB3 -0.20 -0.08 -0.04 -0.04 2.70 2.33 1wcv11 LEU 89 H -0.01 0.46 0.01 -0.55 8.37 8.28 1wcv11 LEU 89 HA 0.27 -0.00 0.35 -0.75 4.35 4.21 1wcv11 LEU 89 HB2 0.03 0.14 0.20 -0.04 1.64 1.96 1wcv11 LEU 89 HB3 0.04 0.02 -0.10 -0.04 1.64 1.56 1wcv11 LEU 89 HG 0.06 -0.14 0.03 -0.04 1.64 1.55 1wcv11 LEU 89 HD13 0.02 0.03 -0.26 -0.04 0.93 0.68 1wcv11 LEU 89 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1wcv11 VAL 90 H 0.02 0.17 -0.46 -0.55 8.24 7.42 1wcv11 VAL 90 HA 0.04 -0.01 0.32 -0.75 4.13 3.72 1wcv11 VAL 90 HB -0.00 0.14 -0.01 -0.04 2.12 2.21 1wcv11 VAL 90 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1wcv11 VAL 90 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1wcv11 GLY 91 H 0.06 0.34 -0.29 -0.55 8.43 7.99 1wcv11 GLY 91 HA2 0.09 0.03 0.43 -0.51 4.01 4.05 1wcv11 GLY 91 HA3 0.23 0.08 0.33 -0.51 4.01 4.15 1wcv11 ALA 92 H 0.47 0.20 -0.04 -0.55 8.40 8.49 1wcv11 ALA 92 HA -0.08 0.03 0.23 -0.75 4.34 3.76 1wcv11 ALA 92 HB3 -0.36 0.04 0.06 -0.04 1.41 1.10 1wcv11 THR 93 H 0.04 0.34 -0.43 -0.55 8.28 7.68 1wcv11 THR 93 HA -0.01 -0.04 0.35 -0.75 4.39 3.94 1wcv11 THR 93 HB 0.02 0.15 0.13 -0.04 4.32 4.58 1wcv11 THR 93 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1wcv11 VAL 94 H 0.02 0.57 0.02 -0.55 8.24 8.30 1wcv11 VAL 94 HA 0.01 0.01 0.48 -0.75 4.13 3.87 1wcv11 VAL 94 HB 0.03 0.17 0.22 -0.04 2.12 2.50 1wcv11 VAL 94 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1wcv11 VAL 94 HG23 0.02 -0.02 0.09 -0.04 0.95 1.00 1wcv11 GLU 95 H -0.00 0.13 -0.19 -0.55 8.60 7.98 1wcv11 GLU 95 HA -0.01 0.13 0.48 -0.75 4.29 4.14 1wcv11 GLU 95 HB2 -0.04 0.04 -0.08 -0.04 2.09 1.97 1wcv11 GLU 95 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1wcv11 GLU 95 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 1wcv11 GLU 95 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1wcv11 LEU 96 H -0.03 0.84 0.14 -0.55 8.37 8.78 1wcv11 LEU 96 HA -0.03 0.07 0.45 -0.75 4.35 4.08 1wcv11 LEU 96 HB2 -0.02 -0.09 -0.04 -0.04 1.64 1.45 1wcv11 LEU 96 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.52 1wcv11 LEU 96 HG -0.07 0.16 -0.18 -0.04 1.64 1.51 1wcv11 LEU 96 HD13 -0.04 -0.04 -0.16 -0.04 0.93 0.64 1wcv11 LEU 96 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 1wcv11 ALA 97 H -0.01 0.37 -0.48 -0.55 8.40 7.73 1wcv11 ALA 97 HA -0.01 -0.09 0.48 -0.75 4.34 3.97 1wcv11 ALA 97 HB3 -0.00 0.06 0.15 -0.04 1.41 1.59 1wcv11 GLY 98 H -0.01 0.10 0.17 -0.55 8.43 8.15 1wcv11 GLY 98 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.80 1wcv11 GLY 98 HA3 -0.00 0.19 0.74 -0.51 4.01 4.42 1wcv11 ALA 99 H -0.01 0.57 -0.44 -0.55 8.40 7.97 1wcv11 ALA 99 HA -0.01 0.12 0.79 -0.75 4.34 4.49 1wcv11 ALA 99 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 1wcv11 PRO 100 HA -0.01 0.07 0.48 -0.51 4.44 4.47 1wcv11 PRO 100 HB2 -0.00 0.10 -0.05 -0.04 2.28 2.29 1wcv11 PRO 100 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 1wcv11 PRO 100 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 1wcv11 PRO 100 HG3 -0.00 0.07 0.00 -0.04 2.03 2.06 1wcv11 PRO 100 HD2 -0.01 0.27 -0.08 -0.04 3.68 3.82 1wcv11 PRO 100 HD3 -0.01 -0.02 -0.21 -0.04 3.65 3.37 1wcv11 THR 101 H -0.01 0.15 -0.20 -0.55 8.28 7.68 1wcv11 THR 101 HA -0.01 0.24 0.71 -0.75 4.39 4.58 1wcv11 THR 101 HB -0.00 0.03 0.14 -0.04 4.32 4.45 1wcv11 THR 101 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 1wcv11 ALA 102 H -0.01 0.32 -0.51 -0.55 8.40 7.65 1wcv11 ALA 102 HA -0.02 0.08 0.32 -0.75 4.34 3.96 1wcv11 ALA 102 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1wcv11 LEU 103 H -0.02 0.15 -0.07 -0.55 8.37 7.88 1wcv11 LEU 103 HA -0.01 0.02 0.24 -0.75 4.35 3.84 1wcv11 LEU 103 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.52 1wcv11 LEU 103 HB3 -0.01 0.14 -0.02 -0.04 1.64 1.72 1wcv11 LEU 103 HG -0.00 0.08 -0.33 -0.04 1.64 1.35 1wcv11 LEU 103 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1wcv11 LEU 103 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.63 1wcv11 ARG 104 H -0.00 0.11 -0.44 -0.55 8.46 7.58 1wcv11 ARG 104 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1wcv11 ARG 104 HB2 0.00 0.02 -0.04 -0.04 1.90 1.83 1wcv11 ARG 104 HB3 -0.00 0.10 0.05 -0.04 1.80 1.91 1wcv11 ARG 104 HG2 0.00 -0.04 -0.19 -0.04 1.67 1.40 1wcv11 ARG 104 HG3 0.01 0.01 0.08 -0.04 1.67 1.73 1wcv11 ARG 104 HD2 0.00 -0.03 0.05 -0.04 3.22 3.20 1wcv11 ARG 104 HD3 0.00 0.35 0.12 -0.04 3.22 3.65 1wcv11 GLU 105 H -0.00 0.51 -0.12 -0.55 8.60 8.44 1wcv11 GLU 105 HA 0.01 0.05 0.47 -0.75 4.29 4.06 1wcv11 GLU 105 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 1wcv11 GLU 105 HB3 0.00 -0.08 0.10 -0.04 1.99 1.97 1wcv11 GLU 105 HG2 -0.00 0.42 0.14 -0.04 2.34 2.86 1wcv11 GLU 105 HG3 -0.00 -0.10 0.01 -0.04 2.34 2.21 1wcv11 ALA 106 H 0.00 0.41 -0.37 -0.55 8.40 7.90 1wcv11 ALA 106 HA 0.01 0.13 0.74 -0.75 4.34 4.46 1wcv11 ALA 106 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 1wcv11 LEU 107 H 0.01 0.44 -0.31 -0.55 8.37 7.96 1wcv11 LEU 107 HA 0.03 0.03 0.64 -0.75 4.35 4.31 1wcv11 LEU 107 HB2 0.02 0.21 0.19 -0.04 1.64 2.02 1wcv11 LEU 107 HB3 0.03 -0.12 0.07 -0.04 1.64 1.58 1wcv11 LEU 107 HG 0.01 0.18 -0.17 -0.04 1.64 1.62 1wcv11 LEU 107 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1wcv11 LEU 107 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.70 1wcv11 ARG 108 H 0.04 0.35 -0.11 -0.55 8.46 8.19 1wcv11 ARG 108 HA 0.04 0.16 0.62 -0.75 4.34 4.41 1wcv11 ARG 108 HB2 0.04 -0.05 0.20 -0.04 1.90 2.05 1wcv11 ARG 108 HB3 0.03 -0.06 0.15 -0.04 1.80 1.88 1wcv11 ARG 108 HG2 0.02 0.05 -0.06 -0.04 1.67 1.64 1wcv11 ARG 108 HG3 0.03 0.11 -0.16 -0.04 1.67 1.60 1wcv11 ARG 108 HD2 0.02 -0.06 0.03 -0.04 3.22 3.17 1wcv11 ARG 108 HD3 0.02 0.06 0.01 -0.04 3.22 3.27 1wcv11 ASP 109 H 0.08 0.58 -0.27 -0.55 8.40 8.24 1wcv11 ASP 109 HA 0.22 0.11 0.70 -0.75 4.63 4.92 1wcv11 ASP 109 HB2 0.33 -0.02 0.06 -0.04 2.71 3.04 1wcv11 ASP 109 HB3 0.15 -0.04 -0.14 -0.04 2.70 2.64 1wcv11 GLU 110 H 0.05 0.13 -0.31 -0.55 8.60 7.92 1wcv11 GLU 110 HA 0.04 0.17 0.33 -0.75 4.29 4.08 1wcv11 GLU 110 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1wcv11 GLU 110 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 1wcv11 GLU 110 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.16 1wcv11 GLU 110 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1wcv11 GLY 111 H -0.03 -0.03 -0.73 -0.55 8.43 7.09 1wcv11 GLY 111 HA2 -0.10 0.12 0.47 -0.51 4.01 3.99 1wcv11 GLY 111 HA3 -0.23 -0.07 0.21 -0.51 4.01 3.40 1wcv11 TYR 112 H 0.08 0.57 -0.25 -0.55 8.29 8.15 1wcv11 TYR 112 HA -0.00 0.10 0.88 -0.75 4.56 4.79 1wcv11 TYR 112 HB2 0.02 0.08 -0.08 -0.04 3.06 3.04 1wcv11 TYR 112 HB3 0.00 0.10 -0.05 -0.04 2.98 2.99 1wcv11 TYR 112 HD2 0.00 0.01 -0.25 -0.04 7.15 6.87 1wcv11 TYR 112 HE2 -0.05 -0.02 -0.16 -0.04 6.85 6.59 1wcv11 ASP 113 H 0.13 0.33 0.32 -0.55 8.40 8.63 1wcv11 ASP 113 HA 0.05 0.13 0.64 -0.75 4.63 4.69 1wcv11 ASP 113 HB2 0.05 -0.02 0.21 -0.04 2.71 2.92 1wcv11 ASP 113 HB3 0.03 0.04 0.05 -0.04 2.70 2.79 1wcv11 LEU 114 H 0.08 0.38 0.24 -0.55 8.37 8.52 1wcv11 LEU 114 HA 0.03 0.41 0.94 -0.75 4.35 4.97 1wcv11 LEU 114 HB2 -0.01 -0.12 -0.03 -0.04 1.64 1.45 1wcv11 LEU 114 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 1wcv11 LEU 114 HG 0.02 -0.11 -0.44 -0.04 1.64 1.07 1wcv11 LEU 114 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1wcv11 LEU 114 HD23 0.02 0.06 -0.01 -0.04 0.89 0.92 1wcv11 VAL 115 H -0.00 0.74 0.32 -0.55 8.24 8.75 1wcv11 VAL 115 HA -0.10 0.19 1.11 -0.75 4.13 4.58 1wcv11 VAL 115 HB -0.01 -0.05 0.10 -0.04 2.12 2.13 1wcv11 VAL 115 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.69 1wcv11 VAL 115 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 1wcv11 LEU 116 H -0.08 0.72 0.41 -0.55 8.37 8.87 1wcv11 LEU 116 HA -0.03 0.34 1.04 -0.75 4.35 4.94 1wcv11 LEU 116 HB2 -0.10 -0.01 0.18 -0.04 1.64 1.66 1wcv11 LEU 116 HB3 -0.07 -0.10 -0.02 -0.04 1.64 1.42 1wcv11 LEU 116 HG -0.05 0.03 -0.07 -0.04 1.64 1.51 1wcv11 LEU 116 HD13 -0.07 0.03 -0.35 -0.04 0.93 0.50 1wcv11 LEU 116 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 1wcv11 LEU 117 H -0.02 0.75 0.39 -0.55 8.37 8.95 1wcv11 LEU 117 HA -0.02 0.19 1.05 -0.75 4.35 4.82 1wcv11 LEU 117 HB2 -0.01 -0.08 0.20 -0.04 1.64 1.71 1wcv11 LEU 117 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 1wcv11 LEU 117 HG -0.01 0.06 -0.29 -0.04 1.64 1.36 1wcv11 LEU 117 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.77 1wcv11 LEU 117 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 1wcv11 ASP 118 H -0.01 0.64 0.26 -0.55 8.40 8.74 1wcv11 ASP 118 HA -0.01 0.14 0.74 -0.75 4.63 4.74 1wcv11 ASP 118 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 1wcv11 ASP 118 HB3 -0.01 -0.18 0.30 -0.04 2.70 2.77 1wcv11 ALA 119 H -0.00 0.58 0.36 -0.55 8.40 8.79 1wcv11 ALA 119 HA -0.00 0.05 0.49 -0.75 4.34 4.13 1wcv11 ALA 119 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1wcv11 PRO 120 HA 0.00 0.02 0.51 -0.51 4.44 4.46 1wcv11 PRO 120 HB2 0.00 0.14 0.09 -0.04 2.28 2.47 1wcv11 PRO 120 HB3 0.00 -0.13 0.15 -0.04 2.02 2.00 1wcv11 PRO 120 HG2 0.00 -0.08 0.03 -0.04 2.03 1.93 1wcv11 PRO 120 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1wcv11 PRO 120 HD2 0.00 0.10 -0.04 -0.04 3.68 3.69 1wcv11 PRO 120 HD3 0.00 0.21 -0.19 -0.04 3.65 3.64 1wcv11 PRO 121 HA 0.01 0.23 0.58 -0.51 4.44 4.76 1wcv11 PRO 121 HB2 0.01 0.17 -0.06 -0.04 2.28 2.35 1wcv11 PRO 121 HB3 0.01 -0.14 -0.22 -0.04 2.02 1.62 1wcv11 PRO 121 HG2 0.00 0.08 -0.10 -0.04 2.03 1.97 1wcv11 PRO 121 HG3 0.00 0.02 -0.07 -0.04 2.03 1.94 1wcv11 PRO 121 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 1wcv11 PRO 121 HD3 0.00 0.07 0.16 -0.04 3.65 3.84 1wcv11 SER 122 H 0.01 0.58 0.30 -0.55 8.46 8.80 1wcv11 SER 122 HA 0.01 0.04 0.37 -0.75 4.49 4.16 1wcv11 SER 122 HB2 0.00 0.13 -0.09 -0.04 3.95 3.94 1wcv11 SER 122 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1wcv11 LEU 123 H 0.01 0.07 -0.31 -0.55 8.37 7.59 1wcv11 LEU 123 HA 0.00 -0.05 0.29 -0.75 4.35 3.84 1wcv11 LEU 123 HB2 0.01 -0.08 -0.11 -0.04 1.64 1.43 1wcv11 LEU 123 HB3 0.01 0.11 0.04 -0.04 1.64 1.76 1wcv11 LEU 123 HG 0.01 0.01 -0.05 -0.04 1.64 1.56 1wcv11 LEU 123 HD13 0.00 0.03 -0.17 -0.04 0.93 0.75 1wcv11 LEU 123 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1wcv11 SER 124 H 0.00 -0.00 -0.01 -0.55 8.46 7.90 1wcv11 SER 124 HA 0.00 0.31 0.74 -0.75 4.49 4.79 1wcv11 SER 124 HB2 0.00 0.07 0.17 -0.04 3.95 4.16 1wcv11 SER 124 HB3 0.00 0.14 0.01 -0.04 3.93 4.04 1wcv11 PRO 125 HA -0.00 0.12 0.41 -0.51 4.44 4.46 1wcv11 PRO 125 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.21 1wcv11 PRO 125 HB3 -0.01 0.10 -0.22 -0.04 2.02 1.85 1wcv11 PRO 125 HG2 -0.00 0.25 0.11 -0.04 2.03 2.35 1wcv11 PRO 125 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1wcv11 PRO 125 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 1wcv11 PRO 125 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1wcv11 LEU 126 H -0.00 0.08 -0.31 -0.55 8.37 7.60 1wcv11 LEU 126 HA -0.01 0.14 0.47 -0.75 4.35 4.19 1wcv11 LEU 126 HB2 0.00 -0.08 0.10 -0.04 1.64 1.62 1wcv11 LEU 126 HB3 -0.00 0.13 0.03 -0.04 1.64 1.75 1wcv11 LEU 126 HG -0.00 -0.05 -0.05 -0.04 1.64 1.49 1wcv11 LEU 126 HD13 0.01 0.08 -0.01 -0.04 0.93 0.97 1wcv11 LEU 126 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1wcv11 THR 127 H -0.00 0.03 -0.19 -0.55 8.28 7.57 1wcv11 THR 127 HA -0.00 0.06 0.43 -0.75 4.39 4.13 1wcv11 THR 127 HB 0.00 0.07 0.11 -0.04 4.32 4.46 1wcv11 THR 127 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.13 1wcv11 LEU 128 H -0.00 0.59 -0.16 -0.55 8.37 8.25 1wcv11 LEU 128 HA -0.00 0.03 0.33 -0.75 4.35 3.95 1wcv11 LEU 128 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.60 1wcv11 LEU 128 HB3 -0.00 0.09 0.06 -0.04 1.64 1.74 1wcv11 LEU 128 HG -0.00 -0.01 -0.05 -0.04 1.64 1.54 1wcv11 LEU 128 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 1wcv11 LEU 128 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1wcv11 ASN 129 H -0.01 0.43 -0.29 -0.55 8.53 8.11 1wcv11 ASN 129 HA -0.01 0.33 0.53 -0.75 4.76 4.87 1wcv11 ASN 129 HB2 -0.01 0.04 0.21 -0.04 2.88 3.07 1wcv11 ASN 129 HB3 -0.01 -0.12 -0.01 -0.04 2.79 2.61 1wcv11 ASN 129 HD21 -0.02 0.19 0.04 -0.04 7.03 7.20 1wcv11 ASN 129 HD22 -0.01 0.38 0.02 -0.04 7.74 8.08 1wcv11 ALA 130 H -0.00 0.35 -0.41 -0.55 8.40 7.79 1wcv11 ALA 130 HA -0.00 0.02 0.41 -0.75 4.34 4.02 1wcv11 ALA 130 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1wcv11 LEU 131 H -0.00 0.46 -0.08 -0.55 8.37 8.20 1wcv11 LEU 131 HA -0.00 0.02 0.35 -0.75 4.35 3.96 1wcv11 LEU 131 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 1wcv11 LEU 131 HB3 -0.00 0.01 -0.05 -0.04 1.64 1.56 1wcv11 LEU 131 HG -0.00 0.12 -0.02 -0.04 1.64 1.70 1wcv11 LEU 131 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.71 1wcv11 LEU 131 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.70 1wcv11 ALA 132 H -0.00 0.39 -0.32 -0.55 8.40 7.93 1wcv11 ALA 132 HA -0.00 0.09 0.41 -0.75 4.34 4.08 1wcv11 ALA 132 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 1wcv11 ALA 133 H -0.00 0.19 -0.46 -0.55 8.40 7.58 1wcv11 ALA 133 HA 0.00 0.17 0.83 -0.75 4.34 4.59 1wcv11 ALA 133 HB3 0.00 -0.06 0.01 -0.04 1.41 1.33 1wcv11 ALA 134 H 0.00 0.24 -0.11 -0.55 8.40 7.99 1wcv11 ALA 134 HA 0.00 0.02 0.57 -0.75 4.34 4.18 1wcv11 ALA 134 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 1wcv11 GLU 135 H 0.01 0.41 0.41 -0.55 8.60 8.88 1wcv11 GLU 135 HA 0.00 0.24 0.76 -0.75 4.29 4.54 1wcv11 GLU 135 HB2 0.01 -0.18 0.25 -0.04 2.09 2.13 1wcv11 GLU 135 HB3 0.01 0.11 0.09 -0.04 1.99 2.15 1wcv11 GLU 135 HG2 0.01 0.12 0.02 -0.04 2.34 2.45 1wcv11 GLU 135 HG3 0.01 0.08 -0.14 -0.04 2.34 2.24 1wcv11 GLY 136 H 0.01 0.35 0.45 -0.55 8.43 8.69 1wcv11 GLY 136 HA2 0.00 0.46 1.06 -0.51 4.01 5.02 1wcv11 GLY 136 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 1wcv11 VAL 137 H 0.00 0.28 0.43 -0.55 8.24 8.40 1wcv11 VAL 137 HA 0.01 0.25 1.17 -0.75 4.13 4.81 1wcv11 VAL 137 HB -0.02 -0.08 0.06 -0.04 2.12 2.05 1wcv11 VAL 137 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1wcv11 VAL 137 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.69 1wcv11 VAL 138 H 0.03 0.75 0.39 -0.55 8.24 8.86 1wcv11 VAL 138 HA 0.13 0.28 1.01 -0.75 4.13 4.79 1wcv11 VAL 138 HB 0.06 -0.04 0.11 -0.04 2.12 2.21 1wcv11 VAL 138 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.82 1wcv11 VAL 138 HG23 0.16 0.01 -0.15 -0.04 0.95 0.94 1wcv11 VAL 139 H 0.04 0.64 0.32 -0.55 8.24 8.68 1wcv11 VAL 139 HA 0.01 0.42 0.97 -0.75 4.13 4.77 1wcv11 VAL 139 HB -0.07 -0.08 0.24 -0.04 2.12 2.17 1wcv11 VAL 139 HG13 -0.05 0.00 -0.01 -0.04 0.97 0.87 1wcv11 VAL 139 HG23 -0.05 0.04 -0.11 -0.04 0.95 0.78 1wcv11 PRO 140 HA 0.04 0.25 0.69 -0.51 4.44 4.91 1wcv11 PRO 140 HB2 0.04 -0.16 -0.16 -0.04 2.28 1.96 1wcv11 PRO 140 HB3 0.06 0.06 -0.14 -0.04 2.02 1.96 1wcv11 PRO 140 HG2 0.03 -0.01 -0.02 -0.04 2.03 1.99 1wcv11 PRO 140 HG3 0.05 0.09 -0.17 -0.04 2.03 1.95 1wcv11 PRO 140 HD2 0.02 -0.05 0.01 -0.04 3.68 3.62 1wcv11 PRO 140 HD3 0.03 0.55 0.20 -0.04 3.65 4.39 1wcv11 VAL 141 H 0.03 0.84 0.38 -0.55 8.24 8.94 1wcv11 VAL 141 HA 0.04 0.12 0.93 -0.75 4.13 4.46 1wcv11 VAL 141 HB 0.03 -0.09 0.12 -0.04 2.12 2.14 1wcv11 VAL 141 HG13 -0.02 0.03 -0.25 -0.04 0.97 0.69 1wcv11 VAL 141 HG23 0.00 0.04 -0.20 -0.04 0.95 0.75 1wcv11 GLN 142 H 0.05 0.09 0.16 -0.55 8.47 8.23 1wcv11 GLN 142 HA 0.05 0.32 0.76 -0.75 4.36 4.73 1wcv11 GLN 142 HB2 0.05 -0.05 0.07 -0.04 2.15 2.18 1wcv11 GLN 142 HB3 0.04 0.05 -0.01 -0.04 2.02 2.05 1wcv11 GLN 142 HG2 0.05 0.02 -0.13 -0.04 2.40 2.29 1wcv11 GLN 142 HG3 0.04 -0.02 -0.08 -0.04 2.39 2.30 1wcv11 GLN 142 HE21 0.02 0.04 -0.00 -0.04 6.97 6.99 1wcv11 GLN 142 HE22 0.03 0.03 -0.00 -0.04 7.69 7.70 1wcv11 ALA 143 H 0.05 0.33 0.06 -0.55 8.40 8.30 1wcv11 ALA 143 HA 0.03 0.15 0.44 -0.75 4.34 4.22 1wcv11 ALA 143 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1wcv11 GLU 144 H 0.04 0.65 0.08 -0.55 8.60 8.83 1wcv11 GLU 144 HA 0.08 0.19 0.82 -0.75 4.29 4.62 1wcv11 GLU 144 HB2 0.10 -0.03 -0.01 -0.04 2.09 2.11 1wcv11 GLU 144 HB3 0.11 -0.03 0.06 -0.04 1.99 2.09 1wcv11 GLU 144 HG2 0.05 0.09 -0.10 -0.04 2.34 2.34 1wcv11 GLU 144 HG3 0.05 -0.09 -0.47 -0.04 2.34 1.78 1wcv11 TYR 145 H 0.26 0.21 0.14 -0.55 8.29 8.34 1wcv11 TYR 145 HA 0.02 0.14 0.36 -0.75 4.56 4.32 1wcv11 TYR 145 HB2 0.03 -0.01 0.16 -0.04 3.06 3.20 1wcv11 TYR 145 HB3 0.02 0.06 -0.02 -0.04 2.98 3.00 1wcv11 TYR 145 HD2 -0.01 -0.03 0.02 -0.04 7.15 7.10 1wcv11 TYR 145 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.78 1wcv11 TYR 146 H 0.23 0.07 -0.27 -0.55 8.29 7.78 1wcv11 TYR 146 HA 0.07 0.12 0.41 -0.75 4.56 4.40 1wcv11 TYR 146 HB2 0.05 0.05 0.08 -0.04 3.06 3.20 1wcv11 TYR 146 HB3 0.04 -0.01 0.01 -0.04 2.98 2.98 1wcv11 TYR 146 HD2 0.03 0.02 -0.10 -0.04 7.15 7.05 1wcv11 TYR 146 HE2 0.02 0.02 -0.00 -0.04 6.85 6.85 1wcv11 ALA 147 H 0.07 0.49 -0.32 -0.55 8.40 8.09 1wcv11 ALA 147 HA 0.03 -0.06 0.36 -0.75 4.34 3.91 1wcv11 ALA 147 HB3 0.02 0.05 0.12 -0.04 1.41 1.55 1wcv11 LEU 148 H -0.09 0.40 -0.34 -0.55 8.37 7.79 1wcv11 LEU 148 HA 0.19 0.09 0.39 -0.75 4.35 4.27 1wcv11 LEU 148 HB2 -0.09 0.05 0.15 -0.04 1.64 1.71 1wcv11 LEU 148 HB3 -0.12 0.04 -0.01 -0.04 1.64 1.50 1wcv11 LEU 148 HG -0.21 -0.05 0.04 -0.04 1.64 1.37 1wcv11 LEU 148 HD13 -0.22 0.00 0.02 -0.04 0.93 0.69 1wcv11 LEU 148 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 1wcv11 GLU 149 H -0.27 0.21 -0.04 -0.55 8.60 7.95 1wcv11 GLU 149 HA -0.06 0.14 0.60 -0.75 4.29 4.21 1wcv11 GLU 149 HB2 -0.17 0.01 0.03 -0.04 2.09 1.91 1wcv11 GLU 149 HB3 -0.14 0.03 0.08 -0.04 1.99 1.93 1wcv11 GLU 149 HG2 -1.22 0.19 0.22 -0.04 2.34 1.49 1wcv11 GLU 149 HG3 -0.50 -0.01 0.03 -0.04 2.34 1.82 1wcv11 GLY 150 H -0.55 0.59 -0.01 -0.55 8.43 7.92 1wcv11 GLY 150 HA2 0.02 0.03 0.42 -0.51 4.01 3.97 1wcv11 GLY 150 HA3 0.02 -0.03 0.30 -0.51 4.01 3.79 1wcv11 VAL 151 H -0.06 0.72 -0.12 -0.55 8.24 8.23 1wcv11 VAL 151 HA -0.12 -0.02 0.48 -0.75 4.13 3.72 1wcv11 VAL 151 HB -0.23 0.16 0.14 -0.04 2.12 2.15 1wcv11 VAL 151 HG13 -0.87 0.01 -0.14 -0.04 0.97 -0.07 1wcv11 VAL 151 HG23 -0.17 -0.01 0.03 -0.04 0.95 0.75 1wcv11 ALA 152 H 0.10 0.39 -0.19 -0.55 8.40 8.15 1wcv11 ALA 152 HA 0.17 0.05 0.35 -0.75 4.34 4.16 1wcv11 ALA 152 HB3 0.17 0.04 0.13 -0.04 1.41 1.71 1wcv11 GLY 153 H 0.01 0.50 -0.29 -0.55 8.43 8.11 1wcv11 GLY 153 HA2 0.02 0.04 0.41 -0.51 4.01 3.98 1wcv11 GLY 153 HA3 0.03 0.03 0.30 -0.51 4.01 3.85 1wcv11 LEU 154 H -0.01 0.45 -0.07 -0.55 8.37 8.20 1wcv11 LEU 154 HA -0.00 0.00 0.38 -0.75 4.35 3.97 1wcv11 LEU 154 HB2 -0.01 -0.10 0.10 -0.04 1.64 1.58 1wcv11 LEU 154 HB3 -0.05 0.12 0.13 -0.04 1.64 1.79 1wcv11 LEU 154 HG -0.03 0.06 -0.21 -0.04 1.64 1.41 1wcv11 LEU 154 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1wcv11 LEU 154 HD23 -0.02 -0.06 -0.20 -0.04 0.89 0.57 1wcv11 LEU 155 H -0.04 0.66 -0.17 -0.55 8.37 8.27 1wcv11 LEU 155 HA -0.04 0.03 0.42 -0.75 4.35 4.00 1wcv11 LEU 155 HB2 0.00 0.09 0.08 -0.04 1.64 1.77 1wcv11 LEU 155 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 1wcv11 LEU 155 HG -0.19 0.18 -0.03 -0.04 1.64 1.55 1wcv11 LEU 155 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.69 1wcv11 LEU 155 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.62 1wcv11 ALA 156 H 0.01 0.48 -0.22 -0.55 8.40 8.12 1wcv11 ALA 156 HA 0.01 0.04 0.48 -0.75 4.34 4.11 1wcv11 ALA 156 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1wcv11 THR 157 H 0.00 0.45 -0.19 -0.55 8.28 7.99 1wcv11 THR 157 HA 0.00 0.01 0.41 -0.75 4.39 4.06 1wcv11 THR 157 HB -0.00 0.16 0.17 -0.04 4.32 4.60 1wcv11 THR 157 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.00 1wcv11 LEU 158 H -0.01 0.56 -0.14 -0.55 8.37 8.23 1wcv11 LEU 158 HA -0.01 0.01 0.30 -0.75 4.35 3.90 1wcv11 LEU 158 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 1wcv11 LEU 158 HB3 -0.02 0.03 -0.11 -0.04 1.64 1.51 1wcv11 LEU 158 HG -0.03 0.21 -0.05 -0.04 1.64 1.74 1wcv11 LEU 158 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1wcv11 LEU 158 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1wcv11 GLU 159 H -0.01 0.45 -0.30 -0.55 8.60 8.19 1wcv11 GLU 159 HA -0.01 0.08 0.42 -0.75 4.29 4.03 1wcv11 GLU 159 HB2 -0.00 0.00 0.12 -0.04 2.09 2.16 1wcv11 GLU 159 HB3 0.00 0.14 0.21 -0.04 1.99 2.30 1wcv11 GLU 159 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.23 1wcv11 GLU 159 HG3 0.00 -0.01 -0.33 -0.04 2.34 1.96 1wcv11 GLU 160 H -0.00 0.47 -0.16 -0.55 8.60 8.37 1wcv11 GLU 160 HA 0.00 0.02 0.47 -0.75 4.29 4.03 1wcv11 GLU 160 HB2 0.00 0.07 0.12 -0.04 2.09 2.25 1wcv11 GLU 160 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1wcv11 GLU 160 HG2 0.00 -0.06 0.01 -0.04 2.34 2.26 1wcv11 GLU 160 HG3 0.00 0.38 0.15 -0.04 2.34 2.83 1wcv11 VAL 161 H -0.00 0.62 -0.13 -0.55 8.24 8.17 1wcv11 VAL 161 HA -0.00 -0.02 0.41 -0.75 4.13 3.76 1wcv11 VAL 161 HB -0.00 0.11 0.06 -0.04 2.12 2.25 1wcv11 VAL 161 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 1wcv11 VAL 161 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 1wcv11 ARG 162 H -0.00 0.57 -0.21 -0.55 8.46 8.27 1wcv11 ARG 162 HA -0.00 0.31 0.36 -0.75 4.34 4.26 1wcv11 ARG 162 HB2 -0.01 0.07 0.13 -0.04 1.90 2.05 1wcv11 ARG 162 HB3 -0.00 0.01 0.16 -0.04 1.80 1.92 1wcv11 ARG 162 HG2 -0.00 -0.12 -0.12 -0.04 1.67 1.39 1wcv11 ARG 162 HG3 -0.00 0.08 0.10 -0.04 1.67 1.80 1wcv11 ARG 162 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1wcv11 ARG 162 HD3 -0.01 0.18 0.08 -0.04 3.22 3.43 1wcv11 ALA 163 H -0.00 0.42 -0.22 -0.55 8.40 8.05 1wcv11 ALA 163 HA -0.00 0.05 0.42 -0.75 4.34 4.06 1wcv11 ALA 163 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 1wcv11 GLY 164 H -0.00 0.41 -0.15 -0.55 8.43 8.14 1wcv11 GLY 164 HA2 -0.00 0.17 0.90 -0.51 4.01 4.57 1wcv11 GLY 164 HA3 -0.00 -0.07 0.29 -0.51 4.01 3.72 1wcv11 LEU 165 H -0.00 0.53 0.04 -0.55 8.37 8.39 1wcv11 LEU 165 HA -0.00 0.17 1.04 -0.75 4.35 4.80 1wcv11 LEU 165 HB2 -0.00 0.04 0.06 -0.04 1.64 1.70 1wcv11 LEU 165 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1wcv11 LEU 165 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 1wcv11 LEU 165 HD13 -0.00 0.10 -0.45 -0.04 0.93 0.54 1wcv11 LEU 165 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1wcv11 ASN 166 H -0.00 0.43 0.13 -0.55 8.53 8.54 1wcv11 ASN 166 HA -0.00 0.13 0.79 -0.75 4.76 4.93 1wcv11 ASN 166 HB2 -0.00 0.10 -0.13 -0.04 2.88 2.80 1wcv11 ASN 166 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.71 1wcv11 ASN 166 HD21 0.00 0.60 -0.09 -0.04 7.03 7.49 1wcv11 ASN 166 HD22 -0.00 0.25 0.03 -0.04 7.74 7.98 1wcv11 PRO 167 HA -0.00 0.18 0.47 -0.51 4.44 4.58 1wcv11 PRO 167 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1wcv11 PRO 167 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.06 1wcv11 PRO 167 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 1wcv11 PRO 167 HG3 -0.00 0.11 0.03 -0.04 2.03 2.13 1wcv11 PRO 167 HD2 0.00 0.08 0.14 -0.04 3.68 3.87 1wcv11 PRO 167 HD3 -0.00 0.15 -0.12 -0.04 3.65 3.64 1wcv11 ARG 168 H 0.00 0.08 -0.30 -0.55 8.46 7.69 1wcv11 ARG 168 HA -0.00 0.17 0.74 -0.75 4.34 4.50 1wcv11 ARG 168 HB2 0.00 0.03 0.16 -0.04 1.90 2.04 1wcv11 ARG 168 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 1wcv11 ARG 168 HG2 0.00 0.15 -0.13 -0.04 1.67 1.65 1wcv11 ARG 168 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.58 1wcv11 ARG 168 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1wcv11 ARG 168 HD3 0.00 -0.12 0.01 -0.04 3.22 3.07 1wcv11 LEU 169 H -0.00 0.39 -0.29 -0.55 8.37 7.92 1wcv11 LEU 169 HA -0.00 0.10 0.43 -0.75 4.35 4.13 1wcv11 LEU 169 HB2 -0.00 0.10 0.06 -0.04 1.64 1.76 1wcv11 LEU 169 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.66 1wcv11 LEU 169 HG -0.01 -0.09 -0.35 -0.04 1.64 1.15 1wcv11 LEU 169 HD13 -0.00 0.04 -0.22 -0.04 0.93 0.71 1wcv11 LEU 169 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1wcv11 ARG 170 H -0.01 0.48 0.23 -0.55 8.46 8.61 1wcv11 ARG 170 HA -0.02 0.06 0.73 -0.75 4.34 4.35 1wcv11 ARG 170 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.85 1wcv11 ARG 170 HB3 -0.01 0.08 -0.14 -0.04 1.80 1.69 1wcv11 ARG 170 HG2 -0.00 0.29 0.09 -0.04 1.67 2.01 1wcv11 ARG 170 HG3 -0.01 -0.20 0.02 -0.04 1.67 1.44 1wcv11 ARG 170 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 1wcv11 ARG 170 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.09 1wcv11 LEU 171 H -0.03 0.15 0.13 -0.55 8.37 8.07 1wcv11 LEU 171 HA -0.04 -0.01 0.68 -0.75 4.35 4.23 1wcv11 LEU 171 HB2 -0.06 -0.04 0.06 -0.04 1.64 1.56 1wcv11 LEU 171 HB3 -0.07 0.04 0.14 -0.04 1.64 1.72 1wcv11 LEU 171 HG -0.13 0.08 -0.39 -0.04 1.64 1.15 1wcv11 LEU 171 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.72 1wcv11 LEU 171 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 1wcv11 LEU 172 H -0.02 0.51 0.47 -0.55 8.37 8.78 1wcv11 LEU 172 HA -0.03 0.20 0.67 -0.75 4.35 4.43 1wcv11 LEU 172 HB2 0.07 0.01 0.01 -0.04 1.64 1.69 1wcv11 LEU 172 HB3 0.15 -0.03 -0.07 -0.04 1.64 1.65 1wcv11 LEU 172 HG 0.03 -0.10 -0.00 -0.04 1.64 1.53 1wcv11 LEU 172 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 1wcv11 LEU 172 HD23 0.04 0.04 -0.08 -0.04 0.89 0.84 1wcv11 GLY 173 H -0.06 0.31 0.34 -0.55 8.43 8.47 1wcv11 GLY 173 HA2 -0.42 0.23 0.42 -0.51 4.01 3.74 1wcv11 GLY 173 HA3 -1.20 0.07 0.42 -0.51 4.01 2.80 1wcv11 ILE 174 H -0.31 0.80 0.33 -0.55 8.25 8.52 1wcv11 ILE 174 HA -0.05 0.10 0.90 -0.75 4.18 4.38 1wcv11 ILE 174 HB -0.17 0.01 -0.00 -0.04 1.89 1.68 1wcv11 ILE 174 HG12 -0.26 -0.04 -0.02 -0.04 1.49 1.13 1wcv11 ILE 174 HG13 -0.23 0.02 -0.15 -0.04 1.21 0.81 1wcv11 ILE 174 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 1wcv11 ILE 174 HD13 -0.52 -0.00 -0.11 -0.04 0.88 0.20 1wcv11 LEU 175 H 0.08 0.68 0.21 -0.55 8.37 8.80 1wcv11 LEU 175 HA 0.19 0.24 1.00 -0.75 4.35 5.02 1wcv11 LEU 175 HB2 0.14 0.07 -0.17 -0.04 1.64 1.64 1wcv11 LEU 175 HB3 0.08 -0.10 -0.05 -0.04 1.64 1.53 1wcv11 LEU 175 HG 0.00 -0.06 -0.53 -0.04 1.64 1.01 1wcv11 LEU 175 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 1wcv11 LEU 175 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 1wcv11 VAL 176 H 0.03 0.32 0.13 -0.55 8.24 8.17 1wcv11 VAL 176 HA 0.04 0.13 0.63 -0.75 4.13 4.17 1wcv11 VAL 176 HB 0.02 0.02 0.12 -0.04 2.12 2.25 1wcv11 VAL 176 HG13 0.13 -0.03 -0.16 -0.04 0.97 0.87 1wcv11 VAL 176 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 1wcv11 THR 177 H 0.05 0.76 0.40 -0.55 8.28 8.95 1wcv11 THR 177 HA 0.02 0.20 0.95 -0.75 4.39 4.80 1wcv11 THR 177 HB 0.07 -0.10 0.04 -0.04 4.32 4.29 1wcv11 THR 177 HG23 0.05 0.07 -0.26 -0.04 1.22 1.04 1wcv11 MET 178 H 0.06 0.20 -0.02 -0.55 8.47 8.17 1wcv11 MET 178 HA 0.07 0.02 0.13 -0.75 4.52 3.98 1wcv11 MET 178 HB2 0.05 0.06 -0.09 -0.04 2.15 2.12 1wcv11 MET 178 HB3 0.05 -0.00 0.14 -0.04 2.03 2.17 1wcv11 MET 178 HG2 0.06 0.06 -0.03 -0.04 2.63 2.68 1wcv11 MET 178 HG3 0.06 -0.05 -0.23 -0.04 2.56 2.30 1wcv11 MET 178 HE3 0.04 0.03 -0.01 -0.04 2.10 2.12 1wcv11 TYR 179 H 0.18 0.53 -0.29 -0.55 8.29 8.15 1wcv11 TYR 179 HA 0.02 0.02 0.40 -0.75 4.56 4.24 1wcv11 TYR 179 HB2 0.00 0.11 -0.16 -0.04 3.06 2.97 1wcv11 TYR 179 HB3 0.00 -0.06 -0.04 -0.04 2.98 2.85 1wcv11 TYR 179 HD2 0.01 -0.05 -0.18 -0.04 7.15 6.88 1wcv11 TYR 179 HE2 0.02 0.06 -0.22 -0.04 6.85 6.67 1wcv11 ASP 180 H -0.20 0.18 0.26 -0.55 8.40 8.09 1wcv11 ASP 180 HA -0.01 0.07 0.62 -0.75 4.63 4.55 1wcv11 ASP 180 HB2 -0.05 0.12 0.19 -0.04 2.71 2.94 1wcv11 ASP 180 HB3 -0.12 -0.06 0.30 -0.04 2.70 2.78 1wcv11 GLY 181 H 0.07 0.30 0.26 -0.55 8.43 8.51 1wcv11 GLY 181 HA2 0.07 0.12 0.34 -0.51 4.01 4.03 1wcv11 GLY 181 HA3 0.12 0.08 0.35 -0.51 4.01 4.06 1wcv11 ARG 182 H -0.01 -0.03 -0.53 -0.55 8.46 7.33 1wcv11 ARG 182 HA 0.01 0.16 0.54 -0.75 4.34 4.30 1wcv11 ARG 182 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.81 1wcv11 ARG 182 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 1wcv11 ARG 182 HG2 0.02 0.06 0.01 -0.04 1.67 1.72 1wcv11 ARG 182 HG3 0.01 -0.10 0.00 -0.04 1.67 1.55 1wcv11 ARG 182 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 1wcv11 ARG 182 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 1wcv11 THR 183 H -0.06 0.37 -0.13 -0.55 8.28 7.91 1wcv11 THR 183 HA -0.01 0.32 1.04 -0.75 4.39 4.98 1wcv11 THR 183 HB -0.02 -0.10 0.19 -0.04 4.32 4.35 1wcv11 THR 183 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.09 1wcv11 LEU 184 H -0.01 0.21 0.21 -0.55 8.37 8.23 1wcv11 LEU 184 HA 0.01 0.21 0.73 -0.75 4.35 4.55 1wcv11 LEU 184 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 1wcv11 LEU 184 HB3 0.02 0.03 0.12 -0.04 1.64 1.78 1wcv11 LEU 184 HG 0.01 0.00 -0.02 -0.04 1.64 1.60 1wcv11 LEU 184 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1wcv11 LEU 184 HD23 0.03 0.04 -0.05 -0.04 0.89 0.87 1wcv11 LEU 185 H -0.02 0.05 -0.00 -0.55 8.37 7.85 1wcv11 LEU 185 HA 0.03 0.13 0.46 -0.75 4.35 4.22 1wcv11 LEU 185 HB2 0.00 0.05 0.13 -0.04 1.64 1.79 1wcv11 LEU 185 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 1wcv11 LEU 185 HG 0.04 0.02 -0.17 -0.04 1.64 1.49 1wcv11 LEU 185 HD13 0.09 0.00 0.06 -0.04 0.93 1.04 1wcv11 LEU 185 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1wcv11 ALA 186 H -0.14 0.14 -0.26 -0.55 8.40 7.60 1wcv11 ALA 186 HA -0.15 0.11 0.40 -0.75 4.34 3.94 1wcv11 ALA 186 HB3 -0.81 0.04 0.02 -0.04 1.41 0.62 1wcv11 GLN 187 H -0.04 0.13 -0.42 -0.55 8.47 7.59 1wcv11 GLN 187 HA 0.23 0.05 0.34 -0.75 4.36 4.23 1wcv11 GLN 187 HB2 0.06 0.18 0.16 -0.04 2.15 2.51 1wcv11 GLN 187 HB3 0.09 0.02 -0.05 -0.04 2.02 2.04 1wcv11 GLN 187 HG2 0.18 0.02 0.02 -0.04 2.40 2.59 1wcv11 GLN 187 HG3 0.21 -0.02 0.04 -0.04 2.39 2.57 1wcv11 GLN 187 HE21 0.07 0.01 0.00 -0.04 6.97 7.01 1wcv11 GLN 187 HE22 0.13 0.01 0.00 -0.04 7.69 7.79 1wcv11 GLN 188 H 0.04 0.34 -0.21 -0.55 8.47 8.10 1wcv11 GLN 188 HA 0.06 0.06 0.42 -0.75 4.36 4.15 1wcv11 GLN 188 HB2 0.06 0.03 0.12 -0.04 2.15 2.32 1wcv11 GLN 188 HB3 0.10 0.06 0.16 -0.04 2.02 2.30 1wcv11 GLN 188 HG2 0.12 -0.01 -0.00 -0.04 2.40 2.46 1wcv11 GLN 188 HG3 0.20 -0.02 -0.16 -0.04 2.39 2.37 1wcv11 GLN 188 HE21 0.06 0.04 0.00 -0.04 6.97 7.03 1wcv11 GLN 188 HE22 0.12 -0.02 -0.01 -0.04 7.69 7.75 1wcv11 VAL 189 H 0.03 0.52 -0.11 -0.55 8.24 8.13 1wcv11 VAL 189 HA -0.22 0.03 0.38 -0.75 4.13 3.57 1wcv11 VAL 189 HB -0.01 0.10 -0.01 -0.04 2.12 2.16 1wcv11 VAL 189 HG13 -0.14 -0.04 -0.40 -0.04 0.97 0.35 1wcv11 VAL 189 HG23 0.06 0.04 -0.09 -0.04 0.95 0.91 1wcv11 GLU 190 H 0.07 0.55 -0.15 -0.55 8.60 8.53 1wcv11 GLU 190 HA 0.03 0.00 0.36 -0.75 4.29 3.94 1wcv11 GLU 190 HB2 0.22 -0.03 0.06 -0.04 2.09 2.29 1wcv11 GLU 190 HB3 0.15 0.11 0.10 -0.04 1.99 2.30 1wcv11 GLU 190 HG2 0.03 0.02 -0.23 -0.04 2.34 2.11 1wcv11 GLU 190 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 1wcv11 ALA 191 H 0.05 0.56 -0.15 -0.55 8.40 8.32 1wcv11 ALA 191 HA 0.04 0.04 0.37 -0.75 4.34 4.03 1wcv11 ALA 191 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 1wcv11 GLN 192 H -0.03 0.44 -0.28 -0.55 8.47 8.05 1wcv11 GLN 192 HA -0.03 0.04 0.49 -0.75 4.36 4.10 1wcv11 GLN 192 HB2 -0.06 0.03 0.11 -0.04 2.15 2.19 1wcv11 GLN 192 HB3 -0.23 0.06 0.13 -0.04 2.02 1.95 1wcv11 GLN 192 HG2 -0.14 -0.05 0.01 -0.04 2.40 2.18 1wcv11 GLN 192 HG3 -0.17 -0.02 -0.10 -0.04 2.39 2.06 1wcv11 GLN 192 HE21 -0.07 0.05 -0.01 -0.04 6.97 6.89 1wcv11 GLN 192 HE22 -0.18 -0.01 0.00 -0.04 7.69 7.46 1wcv11 LEU 193 H -0.04 0.53 -0.13 -0.55 8.37 8.19 1wcv11 LEU 193 HA 0.11 -0.01 0.44 -0.75 4.35 4.14 1wcv11 LEU 193 HB2 0.01 0.14 0.16 -0.04 1.64 1.91 1wcv11 LEU 193 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.62 1wcv11 LEU 193 HG -0.03 0.07 -0.02 -0.04 1.64 1.61 1wcv11 LEU 193 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1wcv11 LEU 193 HD23 0.15 -0.03 -0.14 -0.04 0.89 0.83 1wcv11 ARG 194 H -0.02 0.59 -0.15 -0.55 8.46 8.33 1wcv11 ARG 194 HA -0.07 0.10 0.47 -0.75 4.34 4.09 1wcv11 ARG 194 HB2 -0.03 0.05 0.11 -0.04 1.90 1.99 1wcv11 ARG 194 HB3 -0.09 -0.02 -0.00 -0.04 1.80 1.64 1wcv11 ARG 194 HG2 -0.29 0.07 -0.04 -0.04 1.67 1.36 1wcv11 ARG 194 HG3 -0.10 0.07 -0.02 -0.04 1.67 1.58 1wcv11 ARG 194 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.04 1wcv11 ARG 194 HD3 -0.50 0.02 -0.06 -0.04 3.22 2.63 1wcv11 ALA 195 H -0.02 0.48 -0.12 -0.55 8.40 8.20 1wcv11 ALA 195 HA -0.01 0.03 0.45 -0.75 4.34 4.05 1wcv11 ALA 195 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1wcv11 HIS 196 H -0.04 0.47 -0.20 -0.55 8.41 8.09 1wcv11 HIS 196 HA -0.25 0.11 0.67 -0.75 4.63 4.40 1wcv11 HIS 196 HB2 -0.30 -0.03 0.10 -0.04 3.26 2.99 1wcv11 HIS 196 HB3 -0.66 0.02 0.11 -0.04 3.20 2.63 1wcv11 HIS 196 HD2 -0.22 0.01 0.05 -0.04 6.97 6.76 1wcv11 HIS 196 HE1 -0.20 -0.03 -0.00 -0.04 7.75 7.47 1wcv11 PHE 197 H -0.07 0.63 0.04 -0.55 8.34 8.38 1wcv11 PHE 197 HA -0.19 0.19 0.92 -0.75 4.62 4.79 1wcv11 PHE 197 HB2 -0.10 0.13 0.04 -0.04 3.15 3.18 1wcv11 PHE 197 HB3 -0.12 -0.08 0.05 -0.04 3.06 2.87 1wcv11 PHE 197 HD2 -0.08 0.05 0.01 -0.04 7.28 7.22 1wcv11 PHE 197 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.27 1wcv11 PHE 197 HZ 0.10 0.04 0.04 -0.04 7.32 7.46 1wcv11 GLY 198 H -0.05 0.38 -0.12 -0.55 8.43 8.09 1wcv11 GLY 198 HA2 -0.06 0.20 0.40 -0.51 4.01 4.04 1wcv11 GLY 198 HA3 -0.05 -0.05 0.37 -0.51 4.01 3.77 1wcv11 GLU 199 H -0.04 0.13 0.20 -0.55 8.60 8.34 1wcv11 GLU 199 HA -0.14 0.08 0.37 -0.75 4.29 3.85 1wcv11 GLU 199 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1wcv11 GLU 199 HB3 0.01 -0.05 0.14 -0.04 1.99 2.05 1wcv11 GLU 199 HG2 -0.04 -0.06 0.10 -0.04 2.34 2.30 1wcv11 GLU 199 HG3 -0.06 0.09 -0.18 -0.04 2.34 2.15 1wcv11 LYS 200 H -0.09 0.34 -0.39 -0.55 8.42 7.72 1wcv11 LYS 200 HA -0.20 0.14 0.39 -0.75 4.32 3.90 1wcv11 LYS 200 HB2 -0.06 0.07 0.01 -0.04 1.87 1.85 1wcv11 LYS 200 HB3 -0.16 -0.14 0.02 -0.04 1.79 1.46 1wcv11 LYS 200 HG2 -0.09 0.04 -0.00 -0.04 1.46 1.37 1wcv11 LYS 200 HG3 -0.05 0.03 0.07 -0.04 1.46 1.46 1wcv11 LYS 200 HD2 -0.07 -0.09 -0.01 -0.04 1.69 1.49 1wcv11 LYS 200 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1wcv11 LYS 200 HE2 0.07 0.15 0.11 -0.04 2.99 3.28 1wcv11 LYS 200 HE3 0.17 -0.08 0.08 -0.04 2.99 3.12 1wcv11 VAL 201 H -0.23 0.48 -0.38 -0.55 8.24 7.55 1wcv11 VAL 201 HA -0.23 0.02 0.70 -0.75 4.13 3.87 1wcv11 VAL 201 HB -0.34 0.06 0.00 -0.04 2.12 1.80 1wcv11 VAL 201 HG13 -0.14 0.04 -0.13 -0.04 0.97 0.70 1wcv11 VAL 201 HG23 -0.06 -0.04 -0.24 -0.04 0.95 0.57 1wcv11 PHE 202 H -0.10 0.51 0.31 -0.55 8.34 8.51 1wcv11 PHE 202 HA -0.15 0.10 0.42 -0.75 4.62 4.24 1wcv11 PHE 202 HB2 -0.08 -0.02 0.14 -0.04 3.15 3.15 1wcv11 PHE 202 HB3 -0.04 -0.16 0.03 -0.04 3.06 2.85 1wcv11 PHE 202 HD2 -0.03 -0.04 -0.28 -0.04 7.28 6.89 1wcv11 PHE 202 HE2 -0.01 0.04 -0.24 -0.04 7.38 7.13 1wcv11 PHE 202 HZ -0.01 0.01 -0.21 -0.04 7.32 7.06 1wcv11 TRP 203 H 0.23 0.12 0.17 -0.55 7.97 7.94 1wcv11 TRP 203 HA 0.03 0.12 0.48 -0.75 4.62 4.49 1wcv11 TRP 203 HB2 0.04 -0.02 0.11 -0.04 3.23 3.32 1wcv11 TRP 203 HB3 0.00 -0.05 -0.01 -0.04 3.23 3.14 1wcv11 TRP 203 HD1 0.03 0.02 0.04 -0.04 7.22 7.27 1wcv11 TRP 203 HE1 -0.00 0.02 -0.00 -0.04 10.20 10.17 1wcv11 TRP 203 HE3 -0.01 -0.05 0.03 -0.04 7.59 7.52 1wcv11 TRP 203 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.35 1wcv11 TRP 203 HZ3 -0.00 -0.07 -0.03 -0.04 7.13 6.99 1wcv11 TRP 203 HH2 0.00 -0.04 -0.04 -0.04 7.19 7.07 1wcv11 THR 204 H 0.19 0.03 -0.09 -0.55 8.28 7.86 1wcv11 THR 204 HA 0.03 0.05 0.48 -0.75 4.39 4.21 1wcv11 THR 204 HB -0.09 -0.03 -0.01 -0.04 4.32 4.15 1wcv11 THR 204 HG23 -0.12 0.01 -0.15 -0.04 1.22 0.92 1wcv11 VAL 205 H -0.07 0.19 0.17 -0.55 8.24 7.98 1wcv11 VAL 205 HA -0.07 0.22 0.85 -0.75 4.13 4.38 1wcv11 VAL 205 HB -0.20 -0.03 0.03 -0.04 2.12 1.88 1wcv11 VAL 205 HG13 -0.20 -0.03 -0.27 -0.04 0.97 0.43 1wcv11 VAL 205 HG23 -0.06 0.05 -0.20 -0.04 0.95 0.70 1wcv11 ILE 206 H -0.09 0.62 0.23 -0.55 8.25 8.46 1wcv11 ILE 206 HA -0.20 0.18 0.71 -0.75 4.18 4.11 1wcv11 ILE 206 HB -0.08 -0.22 0.18 -0.04 1.89 1.74 1wcv11 ILE 206 HG12 -0.22 0.12 -0.07 -0.04 1.49 1.29 1wcv11 ILE 206 HG13 -0.40 -0.02 -0.09 -0.04 1.21 0.65 1wcv11 ILE 206 HG23 -0.21 0.03 -0.06 -0.04 0.93 0.66 1wcv11 ILE 206 HD13 -0.79 0.02 -0.32 -0.04 0.88 -0.24 1wcv11 PRO 207 HA 0.14 0.10 0.56 -0.51 4.44 4.73 1wcv11 PRO 207 HB2 0.07 0.12 -0.02 -0.04 2.28 2.41 1wcv11 PRO 207 HB3 0.03 0.08 0.04 -0.04 2.02 2.13 1wcv11 PRO 207 HG2 0.03 -0.12 -0.15 -0.04 2.03 1.75 1wcv11 PRO 207 HG3 0.01 0.05 -0.11 -0.04 2.03 1.95 1wcv11 PRO 207 HD2 -0.08 0.01 0.16 -0.04 3.68 3.73 1wcv11 PRO 207 HD3 -0.08 0.35 0.21 -0.04 3.65 4.10 1wcv11 ARG 208 H 0.12 0.66 0.15 -0.55 8.46 8.84 1wcv11 ARG 208 HA 0.07 0.00 0.47 -0.75 4.34 4.13 1wcv11 ARG 208 HB2 0.06 0.06 -0.39 -0.04 1.90 1.59 1wcv11 ARG 208 HB3 0.05 -0.06 0.04 -0.04 1.80 1.80 1wcv11 ARG 208 HG2 0.04 -0.01 -0.10 -0.04 1.67 1.56 1wcv11 ARG 208 HG3 0.05 -0.02 -0.00 -0.04 1.67 1.65 1wcv11 ARG 208 HD2 0.02 0.04 -0.04 -0.04 3.22 3.19 1wcv11 ARG 208 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.14 1wcv11 ASN 209 H 0.07 0.24 0.16 -0.55 8.53 8.45 1wcv11 ASN 209 HA 0.06 0.15 0.61 -0.75 4.76 4.82 1wcv11 ASN 209 HB2 0.06 0.20 -0.21 -0.04 2.88 2.89 1wcv11 ASN 209 HB3 0.07 -0.04 -0.00 -0.04 2.79 2.78 1wcv11 ASN 209 HD21 0.05 0.07 0.10 -0.04 7.03 7.20 1wcv11 ASN 209 HD22 0.05 0.15 0.11 -0.04 7.74 8.01 1wcv11 VAL 210 H 0.05 0.25 0.14 -0.55 8.24 8.13 1wcv11 VAL 210 HA 0.06 0.09 0.39 -0.75 4.13 3.92 1wcv11 VAL 210 HB 0.05 0.05 0.13 -0.04 2.12 2.31 1wcv11 VAL 210 HG13 0.05 0.01 0.08 -0.04 0.97 1.08 1wcv11 VAL 210 HG23 0.07 0.04 -0.10 -0.04 0.95 0.92 1wcv11 ARG 211 H 0.07 0.09 -0.08 -0.55 8.46 7.99 1wcv11 ARG 211 HA 0.16 0.17 0.42 -0.75 4.34 4.35 1wcv11 ARG 211 HB2 0.07 -0.11 0.07 -0.04 1.90 1.88 1wcv11 ARG 211 HB3 0.11 0.10 -0.03 -0.04 1.80 1.94 1wcv11 ARG 211 HG2 -0.04 0.14 0.01 -0.04 1.67 1.74 1wcv11 ARG 211 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 1wcv11 ARG 211 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 1wcv11 ARG 211 HD3 -0.02 0.10 0.02 -0.04 3.22 3.27 1wcv11 LEU 212 H 0.09 0.06 -0.31 -0.55 8.37 7.66 1wcv11 LEU 212 HA 0.11 0.10 0.47 -0.75 4.35 4.27 1wcv11 LEU 212 HB2 0.11 -0.12 0.07 -0.04 1.64 1.66 1wcv11 LEU 212 HB3 0.10 0.08 0.12 -0.04 1.64 1.90 1wcv11 LEU 212 HG 0.14 0.02 -0.11 -0.04 1.64 1.65 1wcv11 LEU 212 HD13 0.22 -0.01 -0.03 -0.04 0.93 1.08 1wcv11 LEU 212 HD23 0.18 -0.01 -0.02 -0.04 0.89 0.99 1wcv11 ALA 213 H 0.08 0.41 -0.04 -0.55 8.40 8.30 1wcv11 ALA 213 HA 0.06 -0.00 0.40 -0.75 4.34 4.04 1wcv11 ALA 213 HB3 0.06 0.00 0.09 -0.04 1.41 1.51 1wcv11 GLU 214 H 0.09 0.32 -0.30 -0.55 8.60 8.17 1wcv11 GLU 214 HA 0.08 0.09 0.64 -0.75 4.29 4.35 1wcv11 GLU 214 HB2 0.39 -0.00 0.04 -0.04 2.09 2.48 1wcv11 GLU 214 HB3 0.17 -0.04 0.05 -0.04 1.99 2.12 1wcv11 GLU 214 HG2 0.15 0.14 0.26 -0.04 2.34 2.85 1wcv11 GLU 214 HG3 0.08 0.11 -0.05 -0.04 2.34 2.44 1wcv11 ALA 215 H 0.01 0.26 -0.23 -0.55 8.40 7.89 1wcv11 ALA 215 HA -0.35 -0.01 0.32 -0.75 4.34 3.55 1wcv11 ALA 215 HB3 0.00 0.09 0.05 -0.04 1.41 1.52 1wcv11 PRO 216 HA 0.01 0.22 0.56 -0.51 4.44 4.72 1wcv11 PRO 216 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1wcv11 PRO 216 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1wcv11 PRO 216 HG2 0.02 -0.04 0.03 -0.04 2.03 1.99 1wcv11 PRO 216 HG3 0.01 -0.00 0.02 -0.04 2.03 2.01 1wcv11 PRO 216 HD2 0.03 0.27 -0.28 -0.04 3.68 3.65 1wcv11 PRO 216 HD3 0.02 0.16 0.03 -0.04 3.65 3.83 1wcv11 SER 217 H 0.01 0.26 -0.19 -0.55 8.46 7.99 1wcv11 SER 217 HA -0.07 0.04 0.43 -0.75 4.49 4.14 1wcv11 SER 217 HB2 -0.18 -0.04 0.08 -0.04 3.95 3.78 1wcv11 SER 217 HB3 -0.06 -0.08 0.12 -0.04 3.93 3.87 1wcv11 PHE 218 H 0.13 0.31 -0.30 -0.55 8.34 7.92 1wcv11 PHE 218 HA -0.04 0.07 0.58 -0.75 4.62 4.46 1wcv11 PHE 218 HB2 -0.26 0.08 0.08 -0.04 3.15 3.02 1wcv11 PHE 218 HB3 -0.06 -0.02 0.02 -0.04 3.06 2.96 1wcv11 PHE 218 HD2 -0.13 0.17 -0.08 -0.04 7.28 7.19 1wcv11 PHE 218 HE2 0.03 -0.06 -0.04 -0.04 7.38 7.28 1wcv11 PHE 218 HZ 0.08 -0.05 -0.04 -0.04 7.32 7.28 1wcv11 GLY 219 H 0.03 0.22 -0.43 -0.55 8.43 7.71 1wcv11 GLY 219 HA2 0.01 0.08 0.09 -0.51 4.01 3.68 1wcv11 GLY 219 HA3 0.02 -0.00 0.33 -0.51 4.01 3.85 1wcv11 LYS 220 H 0.04 0.42 -0.02 -0.55 8.42 8.30 1wcv11 LYS 220 HA 0.03 0.18 0.88 -0.75 4.32 4.65 1wcv11 LYS 220 HB2 0.04 -0.07 -0.09 -0.04 1.87 1.72 1wcv11 LYS 220 HB3 0.05 -0.12 -0.01 -0.04 1.79 1.66 1wcv11 LYS 220 HG2 0.05 0.06 -0.16 -0.04 1.46 1.37 1wcv11 LYS 220 HG3 0.10 0.21 -0.59 -0.04 1.46 1.14 1wcv11 LYS 220 HD2 0.10 0.03 -0.09 -0.04 1.69 1.68 1wcv11 LYS 220 HD3 0.11 -0.07 -0.13 -0.04 1.68 1.55 1wcv11 LYS 220 HE2 0.05 -0.15 -0.29 -0.04 2.99 2.55 1wcv11 LYS 220 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.91 1wcv11 THR 221 H 0.02 0.13 0.12 -0.55 8.28 8.00 1wcv11 THR 221 HA 0.01 0.15 0.42 -0.75 4.39 4.22 1wcv11 THR 221 HB -0.03 -0.06 0.09 -0.04 4.32 4.28 1wcv11 THR 221 HG23 0.12 0.07 -0.01 -0.04 1.22 1.35 1wcv11 ILE 222 H 0.01 0.19 0.11 -0.55 8.25 8.01 1wcv11 ILE 222 HA 0.11 0.11 0.36 -0.75 4.18 4.01 1wcv11 ILE 222 HB 0.10 0.04 0.05 -0.04 1.89 2.05 1wcv11 ILE 222 HG12 0.15 -0.13 -0.19 -0.04 1.49 1.27 1wcv11 ILE 222 HG13 0.10 0.12 -0.13 -0.04 1.21 1.26 1wcv11 ILE 222 HG23 0.24 0.03 -0.17 -0.04 0.93 0.99 1wcv11 ILE 222 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 1wcv11 ALA 223 H -0.03 0.06 -0.29 -0.55 8.40 7.60 1wcv11 ALA 223 HA 0.07 0.09 0.35 -0.75 4.34 4.09 1wcv11 ALA 223 HB3 -0.30 0.03 -0.01 -0.04 1.41 1.09 1wcv11 GLN 224 H -0.00 0.04 -0.42 -0.55 8.47 7.54 1wcv11 GLN 224 HA -0.01 0.14 0.52 -0.75 4.36 4.26 1wcv11 GLN 224 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 1wcv11 GLN 224 HB3 0.02 0.06 -0.02 -0.04 2.02 2.04 1wcv11 GLN 224 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 1wcv11 GLN 224 HG3 -0.02 -0.09 0.01 -0.04 2.39 2.24 1wcv11 GLN 224 HE21 -0.03 0.06 0.08 -0.04 6.97 7.04 1wcv11 GLN 224 HE22 -0.02 0.01 0.05 -0.04 7.69 7.69 1wcv11 HIS 225 H 0.10 0.43 -0.13 -0.55 8.41 8.27 1wcv11 HIS 225 HA -0.11 0.13 0.47 -0.75 4.63 4.36 1wcv11 HIS 225 HB2 -0.07 0.06 -0.05 -0.04 3.26 3.16 1wcv11 HIS 225 HB3 -0.05 -0.10 0.01 -0.04 3.20 3.02 1wcv11 HIS 225 HD2 -0.08 -0.00 -0.07 -0.04 6.97 6.77 1wcv11 HIS 225 HE1 -1.59 0.00 -0.04 -0.04 7.75 6.07 1wcv11 ALA 226 H 0.02 0.54 -0.18 -0.55 8.40 8.24 1wcv11 ALA 226 HA -0.14 0.17 0.55 -0.75 4.34 4.17 1wcv11 ALA 226 HB3 -0.12 -0.03 0.01 -0.04 1.41 1.24 1wcv11 PRO 227 HA 0.02 0.01 0.40 -0.51 4.44 4.36 1wcv11 PRO 227 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 1wcv11 PRO 227 HB3 0.01 0.28 0.19 -0.04 2.02 2.46 1wcv11 PRO 227 HG2 -0.03 -0.07 -0.01 -0.04 2.03 1.89 1wcv11 PRO 227 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 1wcv11 PRO 227 HD2 -0.07 0.09 -0.04 -0.04 3.68 3.61 1wcv11 PRO 227 HD3 -0.03 0.33 -0.27 -0.04 3.65 3.64 1wcv11 THR 228 H -0.04 0.06 -0.41 -0.55 8.28 7.34 1wcv11 THR 228 HA -0.27 0.30 1.02 -0.75 4.39 4.68 1wcv11 THR 228 HB 0.14 -0.01 0.14 -0.04 4.32 4.56 1wcv11 THR 228 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 1wcv11 SER 229 H -0.04 0.47 -0.11 -0.55 8.46 8.23 1wcv11 SER 229 HA 0.05 0.16 0.54 -0.75 4.49 4.49 1wcv11 SER 229 HB2 0.04 -0.12 0.12 -0.04 3.95 3.95 1wcv11 SER 229 HB3 0.01 0.06 0.12 -0.04 3.93 4.07 1wcv11 PRO 230 HA 0.16 0.15 0.39 -0.51 4.44 4.63 1wcv11 PRO 230 HB2 0.05 -0.05 0.07 -0.04 2.28 2.31 1wcv11 PRO 230 HB3 0.04 0.10 0.09 -0.04 2.02 2.21 1wcv11 PRO 230 HG2 0.05 0.03 0.11 -0.04 2.03 2.19 1wcv11 PRO 230 HG3 0.06 0.14 0.12 -0.04 2.03 2.30 1wcv11 PRO 230 HD2 0.06 -0.03 0.22 -0.04 3.68 3.88 1wcv11 PRO 230 HD3 0.07 0.22 0.27 -0.04 3.65 4.16 1wcv11 GLY 231 H 0.06 0.06 -0.20 -0.55 8.43 7.80 1wcv11 GLY 231 HA2 -0.00 0.10 0.42 -0.51 4.01 4.02 1wcv11 GLY 231 HA3 0.10 0.01 0.24 -0.51 4.01 3.85 1wcv11 ALA 232 H 0.04 0.20 -0.36 -0.55 8.40 7.73 1wcv11 ALA 232 HA 0.15 -0.02 0.36 -0.75 4.34 4.08 1wcv11 ALA 232 HB3 -0.03 0.09 -0.08 -0.04 1.41 1.36 1wcv11 HIS 233 H -0.09 0.38 -0.19 -0.55 8.41 7.97 1wcv11 HIS 233 HA -0.10 0.09 0.37 -0.75 4.63 4.24 1wcv11 HIS 233 HB2 -0.04 0.05 0.09 -0.04 3.26 3.32 1wcv11 HIS 233 HB3 -0.05 -0.01 -0.00 -0.04 3.20 3.09 1wcv11 HIS 233 HD2 -0.01 -0.07 -0.39 -0.04 6.97 6.45 1wcv11 HIS 233 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 1wcv11 ALA 234 H -0.02 0.45 -0.21 -0.55 8.40 8.07 1wcv11 ALA 234 HA -0.10 0.05 0.46 -0.75 4.34 3.99 1wcv11 ALA 234 HB3 -0.18 0.01 0.08 -0.04 1.41 1.28 1wcv11 TYR 235 H -0.10 0.60 -0.11 -0.55 8.29 8.13 1wcv11 TYR 235 HA -0.13 0.00 0.41 -0.75 4.56 4.09 1wcv11 TYR 235 HB2 -0.06 0.10 0.12 -0.04 3.06 3.18 1wcv11 TYR 235 HB3 0.06 0.05 -0.09 -0.04 2.98 2.96 1wcv11 TYR 235 HD2 -0.00 0.05 -0.07 -0.04 7.15 7.08 1wcv11 TYR 235 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 1wcv11 ARG 236 H -0.48 0.48 -0.32 -0.55 8.46 7.59 1wcv11 ARG 236 HA -0.65 0.04 0.44 -0.75 4.34 3.42 1wcv11 ARG 236 HB2 -0.68 0.02 0.09 -0.04 1.90 1.29 1wcv11 ARG 236 HB3 -0.24 0.11 0.16 -0.04 1.80 1.79 1wcv11 ARG 236 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.56 1wcv11 ARG 236 HG3 -0.07 -0.01 -0.22 -0.04 1.67 1.33 1wcv11 ARG 236 HD2 0.01 -0.02 0.07 -0.04 3.22 3.24 1wcv11 ARG 236 HD3 0.15 -0.01 0.01 -0.04 3.22 3.33 1wcv11 ARG 237 H -0.15 0.45 -0.18 -0.55 8.46 8.03 1wcv11 ARG 237 HA -0.05 0.06 0.41 -0.75 4.34 4.00 1wcv11 ARG 237 HB2 -0.05 0.07 0.13 -0.04 1.90 2.01 1wcv11 ARG 237 HB3 -0.08 0.07 0.15 -0.04 1.80 1.90 1wcv11 ARG 237 HG2 -0.02 -0.06 -0.10 -0.04 1.67 1.46 1wcv11 ARG 237 HG3 -0.02 0.00 0.05 -0.04 1.67 1.66 1wcv11 ARG 237 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1wcv11 ARG 237 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1wcv11 LEU 238 H -0.13 0.56 -0.17 -0.55 8.37 8.09 1wcv11 LEU 238 HA -0.15 -0.02 0.37 -0.75 4.35 3.79 1wcv11 LEU 238 HB2 -0.22 0.01 -0.01 -0.04 1.64 1.38 1wcv11 LEU 238 HB3 -0.05 0.09 0.07 -0.04 1.64 1.72 1wcv11 LEU 238 HG -0.23 0.02 -0.28 -0.04 1.64 1.11 1wcv11 LEU 238 HD13 -0.70 -0.00 -0.04 -0.04 0.93 0.14 1wcv11 LEU 238 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 1wcv11 ALA 239 H -0.04 0.52 -0.28 -0.55 8.40 8.06 1wcv11 ALA 239 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1wcv11 ALA 239 HB3 0.06 0.06 -0.01 -0.04 1.41 1.48 1wcv11 GLU 240 H -0.02 0.31 -0.38 -0.55 8.60 7.97 1wcv11 GLU 240 HA 0.02 0.07 0.44 -0.75 4.29 4.07 1wcv11 GLU 240 HB2 -0.00 0.15 0.18 -0.04 2.09 2.38 1wcv11 GLU 240 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1wcv11 GLU 240 HG2 0.01 0.00 0.01 -0.04 2.34 2.33 1wcv11 GLU 240 HG3 -0.00 0.15 0.05 -0.04 2.34 2.50 1wcv11 GLU 241 H -0.01 0.43 -0.06 -0.55 8.60 8.42 1wcv11 GLU 241 HA 0.09 0.05 0.45 -0.75 4.29 4.13 1wcv11 GLU 241 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 1wcv11 GLU 241 HB3 -0.02 0.03 0.10 -0.04 1.99 2.06 1wcv11 GLU 241 HG2 0.35 0.09 0.01 -0.04 2.34 2.74 1wcv11 GLU 241 HG3 0.20 0.03 0.07 -0.04 2.34 2.60 1wcv11 VAL 242 H -0.04 0.74 -0.10 -0.55 8.24 8.29 1wcv11 VAL 242 HA 0.20 0.03 0.40 -0.75 4.13 4.02 1wcv11 VAL 242 HB -0.03 0.09 0.11 -0.04 2.12 2.24 1wcv11 VAL 242 HG13 0.04 -0.00 -0.22 -0.04 0.97 0.75 1wcv11 VAL 242 HG23 -0.20 -0.02 -0.08 -0.04 0.95 0.61 1wcv11 MET 243 H 0.03 0.56 -0.15 -0.55 8.47 8.36 1wcv11 MET 243 HA 0.04 0.03 0.38 -0.75 4.52 4.22 1wcv11 MET 243 HB2 0.03 0.06 0.16 -0.04 2.15 2.36 1wcv11 MET 243 HB3 0.03 -0.02 -0.01 -0.04 2.03 1.98 1wcv11 MET 243 HG2 0.02 0.10 0.05 -0.04 2.63 2.77 1wcv11 MET 243 HG3 0.02 -0.02 -0.00 -0.04 2.56 2.52 1wcv11 MET 243 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 1wcv11 ALA 244 H 0.06 0.42 -0.29 -0.55 8.40 8.03 1wcv11 ALA 244 HA 0.04 0.00 0.43 -0.75 4.34 4.06 1wcv11 ALA 244 HB3 0.07 0.00 0.11 -0.04 1.41 1.55 1wcv11 ARG 245 H 0.11 0.37 -0.18 -0.55 8.46 8.21 1wcv11 ARG 245 HA 0.05 0.05 0.48 -0.75 4.34 4.17 1wcv11 ARG 245 HB2 0.15 -0.00 0.15 -0.04 1.90 2.15 1wcv11 ARG 245 HB3 0.04 0.00 0.05 -0.04 1.80 1.86 1wcv11 ARG 245 HG2 0.06 -0.05 0.02 -0.04 1.67 1.66 1wcv11 ARG 245 HG3 0.20 0.09 0.07 -0.04 1.67 1.98 1wcv11 ARG 245 HD2 -0.14 -0.09 -0.03 -0.04 3.22 2.92 1wcv11 ARG 245 HD3 -0.13 0.13 0.09 -0.04 3.22 3.26 1wcv11 VAL 246 H 0.06 0.44 -0.12 -0.55 8.24 8.07 1wcv11 VAL 246 HA 0.03 -0.07 0.40 -0.75 4.13 3.75 1wcv11 VAL 246 HB 0.04 0.03 0.15 -0.04 2.12 2.29 1wcv11 VAL 246 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1wcv11 VAL 246 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1wcv11 GLN 247 H 0.03 0.43 -0.25 -0.55 8.47 8.14 1wcv11 GLN 247 HA 0.02 -0.13 0.26 -0.75 4.36 3.75 1wcv11 GLN 247 HB2 0.03 0.11 0.12 -0.04 2.15 2.36 1wcv11 GLN 247 HB3 0.02 -0.17 0.07 -0.04 2.02 1.90 1wcv11 GLN 247 HG2 0.02 -0.10 -0.00 -0.04 2.40 2.27 1wcv11 GLN 247 HG3 0.03 0.16 0.07 -0.04 2.39 2.60 1wcv11 GLN 247 HE21 0.02 -0.10 -0.04 -0.04 6.97 6.81 1wcv11 GLN 247 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63