============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 30 0.840 31.208 -9.038 -25.768 -99.200 -91.000 TYR 35 0.840 25.800 -0.386 -18.595 -99.200 -91.000 TYR 41 0.840 22.884 -3.444 -11.432 -99.200 -91.000 HIS 42 0.900 22.719 -13.311 -10.385 -99.200 -91.000 TYR 61 0.840 21.796 -22.625 -17.918 -99.200 -91.000 PHE 77 1.000 20.305 -5.436 -23.793 -99.200 -91.000 TRP 84 1.040 6.014 -13.301 -32.235 -99.200 -91.000 TRP6 84 1.020 3.882 -12.418 -31.743 -99.200 -91.000 TRP 99 1.040 14.029 -2.358 -20.669 -99.200 -91.000 TRP6 99 1.020 12.732 -1.399 -18.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2duwA20 MET 1 HA 0.01 -0.01 0.12 -0.75 4.52 3.89 2duwA20 MET 1 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2duwA20 MET 1 HB3 0.01 -0.03 0.14 -0.04 2.03 2.11 2duwA20 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2duwA20 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.57 2duwA20 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 2duwA20 LYS 2 H 0.01 0.22 0.10 -0.55 8.42 8.19 2duwA20 LYS 2 HA 0.01 0.04 0.69 -0.75 4.32 4.31 2duwA20 LYS 2 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 2duwA20 LYS 2 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 2duwA20 LYS 2 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 2duwA20 LYS 2 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 2duwA20 LYS 2 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2duwA20 LYS 2 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2duwA20 LYS 2 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 2duwA20 LYS 2 HE3 0.01 0.00 -0.54 -0.04 2.99 2.42 2duwA20 GLU 3 H 0.01 -0.06 0.23 -0.55 8.60 8.24 2duwA20 GLU 3 HA 0.01 0.21 0.82 -0.75 4.29 4.58 2duwA20 GLU 3 HB2 0.01 -0.05 0.05 -0.04 2.09 2.07 2duwA20 GLU 3 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2duwA20 GLU 3 HG2 0.01 0.15 -0.49 -0.04 2.34 1.97 2duwA20 GLU 3 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.18 2duwA20 ASN 4 H 0.02 -0.04 0.22 -0.55 8.53 8.18 2duwA20 ASN 4 HA 0.01 0.21 0.69 -0.75 4.76 4.93 2duwA20 ASN 4 HB2 0.03 -0.01 0.09 -0.04 2.88 2.95 2duwA20 ASN 4 HB3 0.03 -0.11 0.18 -0.04 2.79 2.84 2duwA20 ASN 4 HD21 0.01 -0.01 0.05 -0.04 7.03 7.05 2duwA20 ASN 4 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 2duwA20 ASP 5 H 0.02 0.13 0.24 -0.55 8.40 8.24 2duwA20 ASP 5 HA 0.02 0.26 0.88 -0.75 4.63 5.03 2duwA20 ASP 5 HB2 0.02 0.04 0.06 -0.04 2.71 2.78 2duwA20 ASP 5 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 2duwA20 ILE 6 H 0.04 0.04 0.14 -0.55 8.25 7.92 2duwA20 ILE 6 HA 0.05 0.15 0.41 -0.75 4.18 4.04 2duwA20 ILE 6 HB 0.12 0.07 0.02 -0.04 1.89 2.06 2duwA20 ILE 6 HG12 0.07 -0.13 0.10 -0.04 1.49 1.49 2duwA20 ILE 6 HG13 0.08 0.03 -0.12 -0.04 1.21 1.16 2duwA20 ILE 6 HG23 0.11 0.03 0.08 -0.04 0.93 1.10 2duwA20 ILE 6 HD13 0.16 0.03 -0.03 -0.04 0.88 1.00 2duwA20 ALA 7 H 0.04 0.04 -0.65 -0.55 8.40 7.28 2duwA20 ALA 7 HA 0.04 0.08 0.30 -0.75 4.34 4.00 2duwA20 ALA 7 HB3 0.03 0.03 -0.02 -0.04 1.41 1.40 2duwA20 GLY 8 H 0.02 0.44 -0.26 -0.55 8.43 8.09 2duwA20 GLY 8 HA2 0.01 0.11 0.51 -0.51 4.01 4.13 2duwA20 GLY 8 HA3 0.01 0.09 0.30 -0.51 4.01 3.91 2duwA20 ILE 9 H 0.02 0.21 -0.12 -0.55 8.25 7.81 2duwA20 ILE 9 HA 0.01 0.08 0.57 -0.75 4.18 4.08 2duwA20 ILE 9 HB 0.04 -0.02 0.15 -0.04 1.89 2.02 2duwA20 ILE 9 HG12 0.02 0.10 0.04 -0.04 1.49 1.61 2duwA20 ILE 9 HG13 0.01 -0.00 0.01 -0.04 1.21 1.19 2duwA20 ILE 9 HG23 0.02 0.00 0.01 -0.04 0.93 0.92 2duwA20 ILE 9 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2duwA20 LEU 10 H 0.03 0.50 -0.13 -0.55 8.37 8.22 2duwA20 LEU 10 HA 0.01 0.18 0.57 -0.75 4.35 4.35 2duwA20 LEU 10 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 2duwA20 LEU 10 HB3 0.03 0.02 0.03 -0.04 1.64 1.69 2duwA20 LEU 10 HG 0.02 0.18 -0.09 -0.04 1.64 1.71 2duwA20 LEU 10 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.67 2duwA20 LEU 10 HD23 0.04 -0.04 -0.16 -0.04 0.89 0.68 2duwA20 THR 11 H 0.01 0.19 -0.32 -0.55 8.28 7.62 2duwA20 THR 11 HA 0.01 0.10 0.56 -0.75 4.39 4.30 2duwA20 THR 11 HB 0.01 0.07 0.13 -0.04 4.32 4.50 2duwA20 THR 11 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 2duwA20 SER 12 H 0.00 0.13 -0.41 -0.55 8.46 7.63 2duwA20 SER 12 HA -0.01 0.07 0.64 -0.75 4.49 4.44 2duwA20 SER 12 HB2 -0.00 0.08 0.16 -0.04 3.95 4.14 2duwA20 SER 12 HB3 -0.00 -0.07 0.24 -0.04 3.93 4.05 2duwA20 THR 13 H -0.01 0.33 0.06 -0.55 8.28 8.11 2duwA20 THR 13 HA -0.02 0.16 0.88 -0.75 4.39 4.65 2duwA20 THR 13 HB -0.03 -0.06 -0.08 -0.04 4.32 4.11 2duwA20 THR 13 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.13 2duwA20 ARG 14 H -0.02 0.18 0.06 -0.55 8.46 8.13 2duwA20 ARG 14 HA 0.01 0.18 0.95 -0.75 4.34 4.73 2duwA20 ARG 14 HB2 0.08 -0.05 0.02 -0.04 1.90 1.91 2duwA20 ARG 14 HB3 0.03 0.14 -0.01 -0.04 1.80 1.92 2duwA20 ARG 14 HG2 -0.02 0.08 0.03 -0.04 1.67 1.72 2duwA20 ARG 14 HG3 -0.02 -0.05 0.24 -0.04 1.67 1.80 2duwA20 ARG 14 HD2 -0.05 -0.08 0.05 -0.04 3.22 3.10 2duwA20 ARG 14 HD3 -0.07 0.04 0.01 -0.04 3.22 3.16 2duwA20 THR 15 H 0.01 0.29 0.12 -0.55 8.28 8.14 2duwA20 THR 15 HA 0.05 0.22 0.90 -0.75 4.39 4.80 2duwA20 THR 15 HB -0.03 -0.30 0.09 -0.04 4.32 4.04 2duwA20 THR 15 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 2duwA20 ILE 16 H 0.09 0.63 0.31 -0.55 8.25 8.73 2duwA20 ILE 16 HA 0.00 0.29 1.08 -0.75 4.18 4.79 2duwA20 ILE 16 HB 0.05 0.10 0.04 -0.04 1.89 2.04 2duwA20 ILE 16 HG12 -0.08 -0.04 -0.12 -0.04 1.49 1.20 2duwA20 ILE 16 HG13 -0.03 0.12 -0.28 -0.04 1.21 0.97 2duwA20 ILE 16 HG23 0.01 -0.05 -0.08 -0.04 0.93 0.77 2duwA20 ILE 16 HD13 0.10 -0.03 -0.25 -0.04 0.88 0.66 2duwA20 ALA 17 H -0.01 0.35 0.41 -0.55 8.40 8.61 2duwA20 ALA 17 HA 0.03 0.06 1.03 -0.75 4.34 4.71 2duwA20 ALA 17 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 2duwA20 LEU 18 H 0.02 0.42 -0.09 -0.55 8.37 8.18 2duwA20 LEU 18 HA -0.03 0.36 1.06 -0.75 4.35 4.98 2duwA20 LEU 18 HB2 0.08 0.02 -0.12 -0.04 1.64 1.58 2duwA20 LEU 18 HB3 0.05 -0.11 0.02 -0.04 1.64 1.56 2duwA20 LEU 18 HG 0.16 -0.01 0.05 -0.04 1.64 1.80 2duwA20 LEU 18 HD13 0.25 0.05 -0.03 -0.04 0.93 1.15 2duwA20 LEU 18 HD23 0.07 -0.02 -0.37 -0.04 0.89 0.53 2duwA20 VAL 19 H -0.02 0.25 0.24 -0.55 8.24 8.16 2duwA20 VAL 19 HA 0.02 0.22 1.05 -0.75 4.13 4.66 2duwA20 VAL 19 HB -0.01 -0.12 0.19 -0.04 2.12 2.14 2duwA20 VAL 19 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2duwA20 VAL 19 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 2duwA20 GLY 20 H 0.03 0.74 0.40 -0.55 8.43 9.06 2duwA20 GLY 20 HA2 0.04 0.02 0.41 -0.51 4.01 3.98 2duwA20 GLY 20 HA3 0.05 0.05 0.66 -0.51 4.01 4.26 2duwA20 ALA 21 H 0.04 0.23 -0.15 -0.55 8.40 7.96 2duwA20 ALA 21 HA 0.03 0.11 0.59 -0.75 4.34 4.32 2duwA20 ALA 21 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 2duwA20 SER 22 H 0.07 0.19 0.11 -0.55 8.46 8.29 2duwA20 SER 22 HA 0.05 0.23 0.78 -0.75 4.49 4.79 2duwA20 SER 22 HB2 0.06 0.03 -0.20 -0.04 3.95 3.80 2duwA20 SER 22 HB3 0.08 -0.01 -0.03 -0.04 3.93 3.93 2duwA20 ASP 23 H 0.08 0.18 0.02 -0.55 8.40 8.14 2duwA20 ASP 23 HA 0.28 0.20 0.63 -0.75 4.63 4.99 2duwA20 ASP 23 HB2 0.07 0.05 0.19 -0.04 2.71 2.98 2duwA20 ASP 23 HB3 0.08 0.04 0.04 -0.04 2.70 2.82 2duwA20 LYS 24 H 0.26 0.22 -0.75 -0.55 8.42 7.60 2duwA20 LYS 24 HA -0.00 0.28 0.90 -0.75 4.32 4.74 2duwA20 LYS 24 HB2 0.12 -0.03 0.07 -0.04 1.87 1.99 2duwA20 LYS 24 HB3 0.05 -0.04 0.04 -0.04 1.79 1.80 2duwA20 LYS 24 HG2 0.05 -0.05 -0.23 -0.04 1.46 1.19 2duwA20 LYS 24 HG3 0.05 0.02 -0.05 -0.04 1.46 1.44 2duwA20 LYS 24 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 2duwA20 LYS 24 HD3 0.01 0.11 0.00 -0.04 1.68 1.76 2duwA20 LYS 24 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 2duwA20 LYS 24 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2duwA20 PRO 25 HA -1.12 0.06 0.38 -0.51 4.44 3.26 2duwA20 PRO 25 HB2 -0.31 0.06 0.02 -0.04 2.28 2.01 2duwA20 PRO 25 HB3 -0.73 0.04 0.05 -0.04 2.02 1.34 2duwA20 PRO 25 HG2 -0.16 0.03 -0.00 -0.04 2.03 1.86 2duwA20 PRO 25 HG3 -0.20 0.08 0.02 -0.04 2.03 1.90 2duwA20 PRO 25 HD2 -0.10 0.12 0.26 -0.04 3.68 3.91 2duwA20 PRO 25 HD3 -0.19 0.23 -0.24 -0.04 3.65 3.41 2duwA20 ASP 26 H -0.09 0.04 -0.56 -0.55 8.40 7.24 2duwA20 ASP 26 HA -0.05 0.23 0.72 -0.75 4.63 4.78 2duwA20 ASP 26 HB2 -0.02 0.03 0.16 -0.04 2.71 2.83 2duwA20 ASP 26 HB3 -0.05 0.02 0.01 -0.04 2.70 2.65 2duwA20 ARG 27 H 0.01 0.25 -0.40 -0.55 8.46 7.77 2duwA20 ARG 27 HA 0.03 0.29 0.95 -0.75 4.34 4.86 2duwA20 ARG 27 HB2 0.11 0.20 0.15 -0.04 1.90 2.31 2duwA20 ARG 27 HB3 0.09 -0.16 0.11 -0.04 1.80 1.80 2duwA20 ARG 27 HG2 0.04 0.11 0.04 -0.04 1.67 1.82 2duwA20 ARG 27 HG3 0.04 -0.06 -0.12 -0.04 1.67 1.49 2duwA20 ARG 27 HD2 0.08 -0.03 0.04 -0.04 3.22 3.27 2duwA20 ARG 27 HD3 0.06 0.04 0.06 -0.04 3.22 3.34 2duwA20 PRO 28 HA -0.02 0.12 0.45 -0.51 4.44 4.48 2duwA20 PRO 28 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 2duwA20 PRO 28 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 2duwA20 PRO 28 HG2 0.08 0.14 0.14 -0.04 2.03 2.35 2duwA20 PRO 28 HG3 0.05 0.09 0.15 -0.04 2.03 2.27 2duwA20 PRO 28 HD2 0.06 0.09 0.29 -0.04 3.68 4.07 2duwA20 PRO 28 HD3 0.03 0.23 0.25 -0.04 3.65 4.11 2duwA20 SER 29 H 0.09 0.17 -0.20 -0.55 8.46 7.98 2duwA20 SER 29 HA 0.13 0.10 0.45 -0.75 4.49 4.43 2duwA20 SER 29 HB2 0.13 0.06 -0.08 -0.04 3.95 4.02 2duwA20 SER 29 HB3 0.23 -0.01 0.01 -0.04 3.93 4.13 2duwA20 TYR 30 H 0.15 0.19 -0.46 -0.55 8.29 7.62 2duwA20 TYR 30 HA 0.03 0.12 0.63 -0.75 4.56 4.59 2duwA20 TYR 30 HB2 0.02 0.11 0.08 -0.04 3.06 3.23 2duwA20 TYR 30 HB3 0.00 0.12 0.10 -0.04 2.98 3.17 2duwA20 TYR 30 HD2 0.02 -0.04 -0.31 -0.04 7.15 6.77 2duwA20 TYR 30 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2duwA20 ARG 31 H 0.11 0.37 0.01 -0.55 8.46 8.39 2duwA20 ARG 31 HA 0.11 0.09 0.34 -0.75 4.34 4.13 2duwA20 ARG 31 HB2 -0.05 0.03 0.00 -0.04 1.90 1.84 2duwA20 ARG 31 HB3 -0.00 0.08 0.10 -0.04 1.80 1.94 2duwA20 ARG 31 HG2 -0.04 -0.08 0.20 -0.04 1.67 1.71 2duwA20 ARG 31 HG3 -0.14 0.02 0.00 -0.04 1.67 1.51 2duwA20 ARG 31 HD2 -0.10 -0.03 0.06 -0.04 3.22 3.11 2duwA20 ARG 31 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.08 2duwA20 VAL 32 H -0.11 0.24 -0.46 -0.55 8.24 7.35 2duwA20 VAL 32 HA 0.02 0.11 0.46 -0.75 4.13 3.96 2duwA20 VAL 32 HB -0.58 0.05 -0.05 -0.04 2.12 1.50 2duwA20 VAL 32 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.71 2duwA20 VAL 32 HG23 -0.63 0.02 0.01 -0.04 0.95 0.31 2duwA20 MET 33 H -0.01 0.15 -0.49 -0.55 8.47 7.57 2duwA20 MET 33 HA 0.02 0.03 0.36 -0.75 4.52 4.17 2duwA20 MET 33 HB2 -0.07 0.10 0.17 -0.04 2.15 2.31 2duwA20 MET 33 HB3 -0.23 0.11 0.27 -0.04 2.03 2.14 2duwA20 MET 33 HG2 -0.29 -0.03 -0.06 -0.04 2.63 2.21 2duwA20 MET 33 HG3 -0.16 0.04 -0.32 -0.04 2.56 2.08 2duwA20 MET 33 HE3 -0.06 0.01 -0.10 -0.04 2.10 1.91 2duwA20 LYS 34 H -0.01 0.50 -0.00 -0.55 8.42 8.35 2duwA20 LYS 34 HA -0.00 0.07 0.38 -0.75 4.32 4.01 2duwA20 LYS 34 HB2 0.11 -0.03 0.08 -0.04 1.87 1.98 2duwA20 LYS 34 HB3 0.13 0.07 -0.01 -0.04 1.79 1.94 2duwA20 LYS 34 HG2 0.07 0.03 -0.03 -0.04 1.46 1.49 2duwA20 LYS 34 HG3 0.05 0.00 0.08 -0.04 1.46 1.55 2duwA20 LYS 34 HD2 0.08 0.01 -0.00 -0.04 1.69 1.74 2duwA20 LYS 34 HD3 0.19 -0.03 -0.01 -0.04 1.68 1.79 2duwA20 LYS 34 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 2duwA20 LYS 34 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 2duwA20 TYR 35 H 0.13 0.10 -0.86 -0.55 8.29 7.11 2duwA20 TYR 35 HA -0.01 0.08 0.48 -0.75 4.56 4.35 2duwA20 TYR 35 HB2 -0.04 0.02 0.09 -0.04 3.06 3.10 2duwA20 TYR 35 HB3 -0.07 -0.05 0.25 -0.04 2.98 3.07 2duwA20 TYR 35 HD2 -0.07 -0.01 -0.02 -0.04 7.15 7.01 2duwA20 TYR 35 HE2 -0.08 0.06 -0.11 -0.04 6.85 6.68 2duwA20 LEU 36 H -0.02 0.71 -0.02 -0.55 8.37 8.49 2duwA20 LEU 36 HA -0.56 0.04 0.35 -0.75 4.35 3.43 2duwA20 LEU 36 HB2 -0.03 0.11 0.12 -0.04 1.64 1.80 2duwA20 LEU 36 HB3 -0.10 -0.05 -0.13 -0.04 1.64 1.33 2duwA20 LEU 36 HG 0.07 0.08 0.02 -0.04 1.64 1.77 2duwA20 LEU 36 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.84 2duwA20 LEU 36 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.46 2duwA20 LEU 37 H -0.05 0.44 -0.21 -0.55 8.37 8.00 2duwA20 LEU 37 HA -0.01 0.08 0.44 -0.75 4.35 4.10 2duwA20 LEU 37 HB2 -0.02 0.00 0.10 -0.04 1.64 1.67 2duwA20 LEU 37 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.61 2duwA20 LEU 37 HG -0.03 -0.02 0.01 -0.04 1.64 1.57 2duwA20 LEU 37 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 2duwA20 LEU 37 HD23 -0.04 0.03 0.04 -0.04 0.89 0.87 2duwA20 ASP 38 H -0.05 0.32 -0.35 -0.55 8.40 7.78 2duwA20 ASP 38 HA -0.01 0.00 0.37 -0.75 4.63 4.24 2duwA20 ASP 38 HB2 -0.02 0.16 0.26 -0.04 2.71 3.08 2duwA20 ASP 38 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.60 2duwA20 GLN 39 H -0.13 0.40 -0.24 -0.55 8.47 7.95 2duwA20 GLN 39 HA 0.00 -0.03 0.33 -0.75 4.36 3.91 2duwA20 GLN 39 HB2 0.06 0.09 -0.02 -0.04 2.15 2.24 2duwA20 GLN 39 HB3 0.18 -0.06 -0.01 -0.04 2.02 2.09 2duwA20 GLN 39 HG2 -0.53 0.28 0.05 -0.04 2.40 2.16 2duwA20 GLN 39 HG3 -0.31 -0.09 -0.07 -0.04 2.39 1.88 2duwA20 GLN 39 HE21 0.05 -0.16 -0.09 -0.04 6.97 6.73 2duwA20 GLN 39 HE22 -0.04 0.00 -0.04 -0.04 7.69 7.57 2duwA20 GLY 40 H 0.04 0.17 -0.75 -0.55 8.43 7.35 2duwA20 GLY 40 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 2duwA20 GLY 40 HA3 -0.06 0.10 0.81 -0.51 4.01 4.34 2duwA20 TYR 41 H 0.12 0.21 0.16 -0.55 8.29 8.24 2duwA20 TYR 41 HA -0.02 0.23 0.87 -0.75 4.56 4.89 2duwA20 TYR 41 HB2 -0.08 0.12 -0.09 -0.04 3.06 2.97 2duwA20 TYR 41 HB3 -0.03 -0.09 -0.05 -0.04 2.98 2.77 2duwA20 TYR 41 HD2 -0.08 -0.03 -0.25 -0.04 7.15 6.75 2duwA20 TYR 41 HE2 -0.07 -0.00 -0.12 -0.04 6.85 6.62 2duwA20 HIS 42 H 0.22 0.17 0.09 -0.55 8.41 8.35 2duwA20 HIS 42 HA 0.02 0.16 0.80 -0.75 4.63 4.86 2duwA20 HIS 42 HB2 0.00 0.08 0.16 -0.04 3.26 3.46 2duwA20 HIS 42 HB3 0.02 -0.13 0.28 -0.04 3.20 3.33 2duwA20 HIS 42 HD2 0.01 -0.02 -0.25 -0.04 6.97 6.67 2duwA20 HIS 42 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.69 2duwA20 VAL 43 H -0.08 0.26 0.18 -0.55 8.24 8.05 2duwA20 VAL 43 HA 0.07 0.28 0.93 -0.75 4.13 4.65 2duwA20 VAL 43 HB -0.01 0.04 0.02 -0.04 2.12 2.13 2duwA20 VAL 43 HG13 0.03 -0.06 -0.10 -0.04 0.97 0.80 2duwA20 VAL 43 HG23 0.01 0.05 -0.26 -0.04 0.95 0.70 2duwA20 ILE 44 H 0.05 0.17 0.21 -0.55 8.25 8.13 2duwA20 ILE 44 HA 0.07 0.27 0.90 -0.75 4.18 4.67 2duwA20 ILE 44 HB 0.04 -0.13 0.20 -0.04 1.89 1.97 2duwA20 ILE 44 HG12 0.16 0.07 -0.14 -0.04 1.49 1.55 2duwA20 ILE 44 HG13 0.19 -0.00 -0.59 -0.04 1.21 0.76 2duwA20 ILE 44 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2duwA20 ILE 44 HD13 0.05 -0.03 -0.18 -0.04 0.88 0.68 2duwA20 PRO 45 HA 0.04 0.03 0.59 -0.51 4.44 4.58 2duwA20 PRO 45 HB2 0.01 -0.04 -0.06 -0.04 2.28 2.15 2duwA20 PRO 45 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 2duwA20 PRO 45 HG2 0.02 0.13 -0.03 -0.04 2.03 2.11 2duwA20 PRO 45 HG3 -0.01 0.07 -0.01 -0.04 2.03 2.04 2duwA20 PRO 45 HD2 0.04 0.25 0.04 -0.04 3.68 3.97 2duwA20 PRO 45 HD3 0.02 0.04 -0.22 -0.04 3.65 3.45 2duwA20 VAL 46 H 0.04 0.56 0.40 -0.55 8.24 8.69 2duwA20 VAL 46 HA 0.11 0.11 1.04 -0.75 4.13 4.64 2duwA20 VAL 46 HB 0.03 -0.10 0.19 -0.04 2.12 2.20 2duwA20 VAL 46 HG13 0.08 -0.05 -0.36 -0.04 0.97 0.59 2duwA20 VAL 46 HG23 0.04 0.09 -0.21 -0.04 0.95 0.83 2duwA20 SER 47 H 0.06 0.35 0.27 -0.55 8.46 8.59 2duwA20 SER 47 HA 0.04 0.14 0.83 -0.75 4.49 4.74 2duwA20 SER 47 HB2 0.03 0.12 -0.07 -0.04 3.95 3.99 2duwA20 SER 47 HB3 0.03 -0.39 0.04 -0.04 3.93 3.56 2duwA20 PRO 48 HA 0.03 0.16 0.55 -0.51 4.44 4.67 2duwA20 PRO 48 HB2 0.02 0.06 0.06 -0.04 2.28 2.38 2duwA20 PRO 48 HB3 0.03 0.10 0.18 -0.04 2.02 2.28 2duwA20 PRO 48 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 2duwA20 PRO 48 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 2duwA20 PRO 48 HD2 0.03 0.04 0.24 -0.04 3.68 3.95 2duwA20 PRO 48 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 2duwA20 LYS 49 H 0.02 -0.04 -0.35 -0.55 8.42 7.50 2duwA20 LYS 49 HA 0.01 0.30 0.84 -0.75 4.32 4.72 2duwA20 LYS 49 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.79 2duwA20 LYS 49 HB3 0.02 -0.00 -0.07 -0.04 1.79 1.69 2duwA20 LYS 49 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 2duwA20 LYS 49 HG3 0.01 0.05 0.01 -0.04 1.46 1.50 2duwA20 LYS 49 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2duwA20 LYS 49 HD3 0.01 0.07 -0.03 -0.04 1.68 1.69 2duwA20 LYS 49 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 2duwA20 LYS 49 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 2duwA20 VAL 50 H 0.02 -0.07 -0.17 -0.55 8.24 7.47 2duwA20 VAL 50 HA -0.00 0.15 0.38 -0.75 4.13 3.90 2duwA20 VAL 50 HB 0.02 0.10 0.06 -0.04 2.12 2.26 2duwA20 VAL 50 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 2duwA20 VAL 50 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 2duwA20 ALA 51 H 0.00 0.07 -0.85 -0.55 8.40 7.08 2duwA20 ALA 51 HA -0.07 -0.04 0.10 -0.75 4.34 3.57 2duwA20 ALA 51 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2duwA20 GLY 52 H -0.13 0.21 0.26 -0.55 8.43 8.23 2duwA20 GLY 52 HA2 -0.09 -0.00 0.29 -0.51 4.01 3.69 2duwA20 GLY 52 HA3 -0.05 0.21 0.87 -0.51 4.01 4.53 2duwA20 LYS 53 H -0.07 0.40 0.24 -0.55 8.42 8.43 2duwA20 LYS 53 HA -0.03 0.16 0.76 -0.75 4.32 4.45 2duwA20 LYS 53 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.81 2duwA20 LYS 53 HB3 -0.02 0.08 -0.29 -0.04 1.79 1.52 2duwA20 LYS 53 HG2 -0.02 0.05 -0.02 -0.04 1.46 1.44 2duwA20 LYS 53 HG3 -0.01 -0.05 -0.39 -0.04 1.46 0.97 2duwA20 LYS 53 HD2 -0.00 0.09 -0.14 -0.04 1.69 1.59 2duwA20 LYS 53 HD3 0.01 -0.11 -0.16 -0.04 1.68 1.37 2duwA20 LYS 53 HE2 0.00 0.04 -0.09 -0.04 2.99 2.89 2duwA20 LYS 53 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 2duwA20 THR 54 H -0.02 0.18 0.10 -0.55 8.28 7.98 2duwA20 THR 54 HA -0.03 0.28 0.80 -0.75 4.39 4.69 2duwA20 THR 54 HB -0.02 -0.10 -0.17 -0.04 4.32 3.99 2duwA20 THR 54 HG23 -0.02 0.03 -0.29 -0.04 1.22 0.90 2duwA20 LEU 55 H -0.02 0.72 0.19 -0.55 8.37 8.72 2duwA20 LEU 55 HA -0.01 0.09 0.76 -0.75 4.35 4.44 2duwA20 LEU 55 HB2 -0.01 0.01 -0.04 -0.04 1.64 1.56 2duwA20 LEU 55 HB3 -0.03 0.04 0.08 -0.04 1.64 1.69 2duwA20 LEU 55 HG -0.08 0.01 -0.20 -0.04 1.64 1.32 2duwA20 LEU 55 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2duwA20 LEU 55 HD23 -0.06 0.02 -0.22 -0.04 0.89 0.59 2duwA20 LEU 56 H -0.01 0.22 0.14 -0.55 8.37 8.18 2duwA20 LEU 56 HA -0.01 0.05 0.30 -0.75 4.35 3.94 2duwA20 LEU 56 HB2 -0.06 0.13 -0.36 -0.04 1.64 1.31 2duwA20 LEU 56 HB3 -0.03 0.06 0.20 -0.04 1.64 1.82 2duwA20 LEU 56 HG -0.04 -0.06 -0.07 -0.04 1.64 1.43 2duwA20 LEU 56 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.67 2duwA20 LEU 56 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 2duwA20 GLY 57 H -0.02 0.06 -0.76 -0.55 8.43 7.17 2duwA20 GLY 57 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.63 2duwA20 GLY 57 HA3 -0.03 0.21 0.64 -0.51 4.01 4.33 2duwA20 GLN 58 H -0.03 0.50 -0.50 -0.55 8.47 7.90 2duwA20 GLN 58 HA -0.03 0.13 0.79 -0.75 4.36 4.50 2duwA20 GLN 58 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.17 2duwA20 GLN 58 HB3 -0.00 0.12 0.06 -0.04 2.02 2.16 2duwA20 GLN 58 HG2 -0.04 0.06 -0.08 -0.04 2.40 2.30 2duwA20 GLN 58 HG3 -0.03 -0.10 -0.04 -0.04 2.39 2.17 2duwA20 GLN 58 HE21 -0.23 -0.02 0.08 -0.04 6.97 6.76 2duwA20 GLN 58 HE22 -0.12 0.44 0.23 -0.04 7.69 8.19 2duwA20 GLN 59 H 0.02 0.16 0.19 -0.55 8.47 8.30 2duwA20 GLN 59 HA -0.03 -0.03 0.45 -0.75 4.36 4.00 2duwA20 GLN 59 HB2 0.02 -0.00 0.13 -0.04 2.15 2.25 2duwA20 GLN 59 HB3 0.12 -0.00 0.13 -0.04 2.02 2.23 2duwA20 GLN 59 HG2 -0.09 -0.02 -0.02 -0.04 2.40 2.23 2duwA20 GLN 59 HG3 -0.25 0.20 -0.00 -0.04 2.39 2.29 2duwA20 GLN 59 HE21 -0.16 -0.02 -0.02 -0.04 6.97 6.73 2duwA20 GLN 59 HE22 -0.09 -0.01 -0.07 -0.04 7.69 7.47 2duwA20 GLY 60 H -0.09 0.23 0.35 -0.55 8.43 8.38 2duwA20 GLY 60 HA2 0.04 0.29 0.75 -0.51 4.01 4.58 2duwA20 GLY 60 HA3 -0.04 0.18 0.43 -0.51 4.01 4.06 2duwA20 TYR 61 H 0.09 0.07 0.17 -0.55 8.29 8.07 2duwA20 TYR 61 HA 0.01 0.10 0.65 -0.75 4.56 4.57 2duwA20 TYR 61 HB2 0.01 0.05 -0.11 -0.04 3.06 2.97 2duwA20 TYR 61 HB3 0.00 -0.04 -0.09 -0.04 2.98 2.82 2duwA20 TYR 61 HD2 0.01 -0.02 -0.28 -0.04 7.15 6.82 2duwA20 TYR 61 HE2 0.01 0.07 -0.12 -0.04 6.85 6.77 2duwA20 ALA 62 H 0.10 0.22 0.12 -0.55 8.40 8.30 2duwA20 ALA 62 HA 0.05 0.17 0.38 -0.75 4.34 4.19 2duwA20 ALA 62 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 2duwA20 THR 63 H 0.14 0.15 -0.30 -0.55 8.28 7.72 2duwA20 THR 63 HA 0.04 0.11 0.38 -0.75 4.39 4.16 2duwA20 THR 63 HB 0.03 0.23 -0.13 -0.04 4.32 4.41 2duwA20 THR 63 HG23 0.04 -0.03 -0.22 -0.04 1.22 0.97 2duwA20 LEU 64 H -0.00 0.20 0.09 -0.55 8.37 8.11 2duwA20 LEU 64 HA -0.08 0.13 0.39 -0.75 4.35 4.03 2duwA20 LEU 64 HB2 -0.05 0.12 0.06 -0.04 1.64 1.73 2duwA20 LEU 64 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 2duwA20 LEU 64 HG -0.02 -0.15 0.06 -0.04 1.64 1.50 2duwA20 LEU 64 HD13 -0.04 0.04 -0.24 -0.04 0.93 0.65 2duwA20 LEU 64 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2duwA20 ALA 65 H -0.02 -0.06 -0.53 -0.55 8.40 7.24 2duwA20 ALA 65 HA -0.04 0.29 0.57 -0.75 4.34 4.41 2duwA20 ALA 65 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 2duwA20 ASP 66 H -0.03 0.35 -0.47 -0.55 8.40 7.70 2duwA20 ASP 66 HA 0.04 0.18 0.73 -0.75 4.63 4.83 2duwA20 ASP 66 HB2 0.10 -0.11 0.00 -0.04 2.71 2.66 2duwA20 ASP 66 HB3 0.25 0.02 0.08 -0.04 2.70 3.01 2duwA20 VAL 67 H -0.24 0.08 -0.16 -0.55 8.24 7.37 2duwA20 VAL 67 HA -0.34 0.14 0.74 -0.75 4.13 3.91 2duwA20 VAL 67 HB -2.11 -0.07 -0.01 -0.04 2.12 -0.11 2duwA20 VAL 67 HG13 -0.32 0.06 0.03 -0.04 0.97 0.70 2duwA20 VAL 67 HG23 -0.35 -0.03 -0.10 -0.04 0.95 0.44 2duwA20 PRO 68 HA -0.04 0.11 0.37 -0.51 4.44 4.37 2duwA20 PRO 68 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.20 2duwA20 PRO 68 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2duwA20 PRO 68 HG2 0.00 -0.06 0.11 -0.04 2.03 2.05 2duwA20 PRO 68 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 2duwA20 PRO 68 HD2 -0.04 0.04 0.24 -0.04 3.68 3.88 2duwA20 PRO 68 HD3 0.04 0.24 0.23 -0.04 3.65 4.12 2duwA20 GLU 69 H -0.07 0.01 -0.07 -0.55 8.60 7.93 2duwA20 GLU 69 HA -0.04 0.04 0.35 -0.75 4.29 3.88 2duwA20 GLU 69 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 2duwA20 GLU 69 HB3 -0.06 -0.02 -0.12 -0.04 1.99 1.75 2duwA20 GLU 69 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.18 2duwA20 GLU 69 HG3 -0.05 0.09 -0.05 -0.04 2.34 2.29 2duwA20 LYS 70 H -0.05 0.11 0.12 -0.55 8.42 8.04 2duwA20 LYS 70 HA -0.06 0.19 0.85 -0.75 4.32 4.55 2duwA20 LYS 70 HB2 -0.04 -0.06 0.02 -0.04 1.87 1.74 2duwA20 LYS 70 HB3 -0.04 0.10 -0.05 -0.04 1.79 1.76 2duwA20 LYS 70 HG2 -0.04 0.16 -0.20 -0.04 1.46 1.33 2duwA20 LYS 70 HG3 -0.04 -0.09 -0.02 -0.04 1.46 1.28 2duwA20 LYS 70 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2duwA20 LYS 70 HD3 -0.03 0.14 -0.04 -0.04 1.68 1.71 2duwA20 LYS 70 HE2 -0.03 -0.08 -0.01 -0.04 2.99 2.84 2duwA20 LYS 70 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 2duwA20 VAL 71 H -0.04 0.16 0.04 -0.55 8.24 7.85 2duwA20 VAL 71 HA -0.04 0.11 0.50 -0.75 4.13 3.95 2duwA20 VAL 71 HB -0.03 0.06 -0.06 -0.04 2.12 2.05 2duwA20 VAL 71 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2duwA20 VAL 71 HG23 -0.01 -0.04 -0.30 -0.04 0.95 0.56 2duwA20 ASP 72 H -0.02 0.12 0.07 -0.55 8.40 8.02 2duwA20 ASP 72 HA -0.01 0.17 0.68 -0.75 4.63 4.71 2duwA20 ASP 72 HB2 -0.02 -0.09 0.07 -0.04 2.71 2.63 2duwA20 ASP 72 HB3 -0.00 0.12 0.06 -0.04 2.70 2.83 2duwA20 MET 73 H -0.00 0.05 -0.08 -0.55 8.47 7.89 2duwA20 MET 73 HA 0.04 0.08 0.71 -0.75 4.52 4.60 2duwA20 MET 73 HB2 -0.00 0.04 -0.13 -0.04 2.15 2.02 2duwA20 MET 73 HB3 -0.02 0.04 0.21 -0.04 2.03 2.22 2duwA20 MET 73 HG2 0.08 -0.06 -0.21 -0.04 2.63 2.40 2duwA20 MET 73 HG3 0.08 0.03 -0.04 -0.04 2.56 2.59 2duwA20 MET 73 HE3 -0.13 0.01 -0.07 -0.04 2.10 1.87 2duwA20 VAL 74 H 0.04 0.50 0.04 -0.55 8.24 8.27 2duwA20 VAL 74 HA -0.02 0.07 0.86 -0.75 4.13 4.29 2duwA20 VAL 74 HB -0.00 -0.02 0.31 -0.04 2.12 2.36 2duwA20 VAL 74 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 2duwA20 VAL 74 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.89 2duwA20 ASP 75 H -0.08 0.48 0.38 -0.55 8.40 8.63 2duwA20 ASP 75 HA -0.12 0.13 0.81 -0.75 4.63 4.69 2duwA20 ASP 75 HB2 -0.13 0.11 0.18 -0.04 2.71 2.83 2duwA20 ASP 75 HB3 -0.84 -0.09 -0.04 -0.04 2.70 1.70 2duwA20 VAL 76 H -0.20 0.83 0.37 -0.55 8.24 8.70 2duwA20 VAL 76 HA -0.21 0.02 0.97 -0.75 4.13 4.15 2duwA20 VAL 76 HB -0.05 0.04 0.32 -0.04 2.12 2.39 2duwA20 VAL 76 HG13 -0.01 -0.05 -0.06 -0.04 0.97 0.81 2duwA20 VAL 76 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.81 2duwA20 PHE 77 H -0.09 0.15 0.23 -0.55 8.34 8.07 2duwA20 PHE 77 HA 0.06 0.20 0.81 -0.75 4.62 4.94 2duwA20 PHE 77 HB2 0.05 0.00 -0.02 -0.04 3.15 3.14 2duwA20 PHE 77 HB3 0.05 -0.00 -0.10 -0.04 3.06 2.96 2duwA20 PHE 77 HD2 0.06 0.02 -0.09 -0.04 7.28 7.23 2duwA20 PHE 77 HE2 0.07 0.03 -0.11 -0.04 7.38 7.32 2duwA20 PHE 77 HZ 0.01 0.02 -0.10 -0.04 7.32 7.21 2duwA20 ARG 78 H 0.08 -0.02 0.14 -0.55 8.46 8.11 2duwA20 ARG 78 HA 0.10 0.09 0.44 -0.75 4.34 4.22 2duwA20 ARG 78 HB2 0.05 -0.08 0.19 -0.04 1.90 2.01 2duwA20 ARG 78 HB3 0.06 -0.02 0.05 -0.04 1.80 1.85 2duwA20 ARG 78 HG2 0.06 0.01 0.13 -0.04 1.67 1.83 2duwA20 ARG 78 HG3 0.07 0.22 0.22 -0.04 1.67 2.14 2duwA20 ARG 78 HD2 0.04 0.00 -0.16 -0.04 3.22 3.06 2duwA20 ARG 78 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2duwA20 ASN 79 H 0.06 0.16 0.03 -0.55 8.53 8.23 2duwA20 ASN 79 HA 0.06 0.24 0.37 -0.75 4.76 4.67 2duwA20 ASN 79 HB2 0.05 0.18 -0.36 -0.04 2.88 2.71 2duwA20 ASN 79 HB3 0.05 -0.23 -0.03 -0.04 2.79 2.53 2duwA20 ASN 79 HD21 0.03 -0.05 0.06 -0.04 7.03 7.03 2duwA20 ASN 79 HD22 0.03 0.11 0.09 -0.04 7.74 7.92 2duwA20 SER 80 H 0.04 0.25 0.15 -0.55 8.46 8.36 2duwA20 SER 80 HA 0.04 0.14 0.55 -0.75 4.49 4.47 2duwA20 SER 80 HB2 0.03 0.03 0.02 -0.04 3.95 3.98 2duwA20 SER 80 HB3 0.03 0.08 0.11 -0.04 3.93 4.10 2duwA20 GLU 81 H 0.04 0.16 0.08 -0.55 8.60 8.33 2duwA20 GLU 81 HA 0.05 0.10 0.39 -0.75 4.29 4.07 2duwA20 GLU 81 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 2duwA20 GLU 81 HB3 0.04 0.03 -0.00 -0.04 1.99 2.01 2duwA20 GLU 81 HG2 0.01 0.08 0.01 -0.04 2.34 2.39 2duwA20 GLU 81 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2duwA20 ALA 82 H 0.06 0.02 -0.57 -0.55 8.40 7.36 2duwA20 ALA 82 HA 0.08 0.11 0.41 -0.75 4.34 4.19 2duwA20 ALA 82 HB3 0.05 0.03 -0.00 -0.04 1.41 1.45 2duwA20 ALA 83 H 0.07 0.30 -0.41 -0.55 8.40 7.82 2duwA20 ALA 83 HA 0.03 0.04 0.35 -0.75 4.34 4.01 2duwA20 ALA 83 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 2duwA20 TRP 84 H 0.25 0.29 -0.32 -0.55 7.97 7.64 2duwA20 TRP 84 HA -0.01 0.06 0.45 -0.75 4.62 4.37 2duwA20 TRP 84 HB2 -0.01 -0.09 0.08 -0.04 3.23 3.17 2duwA20 TRP 84 HB3 -0.01 0.15 0.16 -0.04 3.23 3.50 2duwA20 TRP 84 HD1 -0.00 0.01 -0.19 -0.04 7.22 7.00 2duwA20 TRP 84 HE1 -0.00 0.05 -0.07 -0.04 10.20 10.13 2duwA20 TRP 84 HE3 -0.01 -0.17 -0.30 -0.04 7.59 7.07 2duwA20 TRP 84 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.41 2duwA20 TRP 84 HZ3 -0.01 0.09 -0.18 -0.04 7.13 6.99 2duwA20 TRP 84 HH2 -0.01 0.05 -0.03 -0.04 7.19 7.16 2duwA20 GLY 85 H 0.27 0.25 -0.04 -0.55 8.43 8.37 2duwA20 GLY 85 HA2 0.06 0.07 0.39 -0.51 4.01 4.02 2duwA20 GLY 85 HA3 0.11 0.04 0.32 -0.51 4.01 3.97 2duwA20 VAL 86 H 0.02 0.66 -0.20 -0.55 8.24 8.17 2duwA20 VAL 86 HA -0.03 0.04 0.48 -0.75 4.13 3.88 2duwA20 VAL 86 HB -0.01 0.06 0.03 -0.04 2.12 2.15 2duwA20 VAL 86 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 2duwA20 VAL 86 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 2duwA20 ALA 87 H -0.09 0.40 -0.26 -0.55 8.40 7.90 2duwA20 ALA 87 HA -0.10 0.01 0.39 -0.75 4.34 3.88 2duwA20 ALA 87 HB3 -0.19 0.01 0.13 -0.04 1.41 1.32 2duwA20 GLN 88 H -0.39 0.54 -0.02 -0.55 8.47 8.05 2duwA20 GLN 88 HA -0.27 0.08 0.32 -0.75 4.36 3.74 2duwA20 GLN 88 HB2 -0.21 0.02 -0.01 -0.04 2.15 1.90 2duwA20 GLN 88 HB3 -0.55 -0.02 0.09 -0.04 2.02 1.50 2duwA20 GLN 88 HG2 -0.29 0.15 0.16 -0.04 2.40 2.37 2duwA20 GLN 88 HG3 -0.13 0.02 0.03 -0.04 2.39 2.27 2duwA20 GLN 88 HE21 0.08 -0.04 -0.00 -0.04 6.97 6.97 2duwA20 GLN 88 HE22 -0.01 0.04 0.03 -0.04 7.69 7.70 2duwA20 GLU 89 H -0.12 0.30 -0.39 -0.55 8.60 7.84 2duwA20 GLU 89 HA -0.06 0.05 0.41 -0.75 4.29 3.94 2duwA20 GLU 89 HB2 -0.05 0.09 0.14 -0.04 2.09 2.23 2duwA20 GLU 89 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.87 2duwA20 GLU 89 HG2 -0.05 0.09 0.13 -0.04 2.34 2.47 2duwA20 GLU 89 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 2duwA20 ALA 90 H -0.08 0.57 -0.15 -0.55 8.40 8.19 2duwA20 ALA 90 HA -0.05 -0.00 0.40 -0.75 4.34 3.94 2duwA20 ALA 90 HB3 -0.06 0.01 0.10 -0.04 1.41 1.43 2duwA20 ILE 91 H -0.09 0.53 -0.25 -0.55 8.25 7.88 2duwA20 ILE 91 HA -0.06 0.02 0.47 -0.75 4.18 3.86 2duwA20 ILE 91 HB -0.11 0.10 0.05 -0.04 1.89 1.90 2duwA20 ILE 91 HG12 -0.07 -0.05 -0.02 -0.04 1.49 1.31 2duwA20 ILE 91 HG13 -0.09 -0.03 -0.06 -0.04 1.21 0.99 2duwA20 ILE 91 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.82 2duwA20 ILE 91 HD13 -0.15 -0.00 -0.22 -0.04 0.88 0.47 2duwA20 ALA 92 H -0.07 0.25 -0.39 -0.55 8.40 7.64 2duwA20 ALA 92 HA -0.04 0.05 0.46 -0.75 4.34 4.05 2duwA20 ALA 92 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 2duwA20 ILE 93 H -0.04 0.39 -0.02 -0.55 8.25 8.03 2duwA20 ILE 93 HA -0.03 0.06 0.44 -0.75 4.18 3.90 2duwA20 ILE 93 HB -0.04 0.07 0.01 -0.04 1.89 1.89 2duwA20 ILE 93 HG12 -0.04 -0.13 -0.04 -0.04 1.49 1.24 2duwA20 ILE 93 HG13 -0.04 0.07 0.10 -0.04 1.21 1.30 2duwA20 ILE 93 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 2duwA20 ILE 93 HD13 -0.04 -0.00 -0.43 -0.04 0.88 0.36 2duwA20 GLY 94 H -0.04 0.09 -0.42 -0.55 8.43 7.52 2duwA20 GLY 94 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 2duwA20 GLY 94 HA3 -0.03 0.15 0.84 -0.51 4.01 4.46 2duwA20 ALA 95 H -0.04 0.48 0.20 -0.55 8.40 8.50 2duwA20 ALA 95 HA -0.03 0.09 0.34 -0.75 4.34 3.99 2duwA20 ALA 95 HB3 -0.03 -0.07 0.05 -0.04 1.41 1.32 2duwA20 LYS 96 H -0.01 -0.03 0.14 -0.55 8.42 7.97 2duwA20 LYS 96 HA -0.01 0.22 0.92 -0.75 4.32 4.70 2duwA20 LYS 96 HB2 0.00 0.12 0.26 -0.04 1.87 2.21 2duwA20 LYS 96 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.82 2duwA20 LYS 96 HG2 -0.02 0.19 -0.30 -0.04 1.46 1.29 2duwA20 LYS 96 HG3 -0.02 0.22 -0.08 -0.04 1.46 1.54 2duwA20 LYS 96 HD2 -0.02 0.01 -0.12 -0.04 1.69 1.52 2duwA20 LYS 96 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.57 2duwA20 LYS 96 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2duwA20 LYS 96 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2duwA20 THR 97 H 0.01 0.02 0.15 -0.55 8.28 7.91 2duwA20 THR 97 HA 0.04 0.11 0.83 -0.75 4.39 4.61 2duwA20 THR 97 HB 0.09 -0.13 0.17 -0.04 4.32 4.41 2duwA20 THR 97 HG23 0.16 -0.02 0.13 -0.04 1.22 1.46 2duwA20 LEU 98 H 0.07 0.74 0.36 -0.55 8.37 8.99 2duwA20 LEU 98 HA 0.05 0.12 1.02 -0.75 4.35 4.79 2duwA20 LEU 98 HB2 -0.01 0.02 -0.21 -0.04 1.64 1.40 2duwA20 LEU 98 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.57 2duwA20 LEU 98 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 2duwA20 LEU 98 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2duwA20 LEU 98 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 2duwA20 TRP 99 H 0.14 0.75 0.40 -0.55 7.97 8.71 2duwA20 TRP 99 HA -0.02 0.34 1.17 -0.75 4.62 5.35 2duwA20 TRP 99 HB2 -0.03 -0.05 -0.12 -0.04 3.23 2.99 2duwA20 TRP 99 HB3 -0.08 -0.11 0.10 -0.04 3.23 3.10 2duwA20 TRP 99 HD1 0.05 0.16 0.02 -0.04 7.22 7.41 2duwA20 TRP 99 HE1 0.06 -0.17 -0.78 -0.04 10.20 9.26 2duwA20 TRP 99 HE3 -0.00 -0.00 -0.11 -0.04 7.59 7.44 2duwA20 TRP 99 HZ2 0.03 -0.05 -0.21 -0.04 7.44 7.17 2duwA20 TRP 99 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 2duwA20 TRP 99 HH2 0.02 0.00 -0.09 -0.04 7.19 7.08 2duwA20 LEU 100 H -0.35 0.61 0.41 -0.55 8.37 8.49 2duwA20 LEU 100 HA 0.01 0.19 1.05 -0.75 4.35 4.85 2duwA20 LEU 100 HB2 -0.09 -0.08 0.22 -0.04 1.64 1.65 2duwA20 LEU 100 HB3 -0.00 -0.16 0.23 -0.04 1.64 1.67 2duwA20 LEU 100 HG -0.12 0.14 -0.21 -0.04 1.64 1.41 2duwA20 LEU 100 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2duwA20 LEU 100 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.65 2duwA20 GLN 101 H 0.07 -0.01 0.17 -0.55 8.47 8.15 2duwA20 GLN 101 HA 0.25 0.20 0.67 -0.75 4.36 4.73 2duwA20 GLN 101 HB2 0.10 -0.12 0.04 -0.04 2.15 2.13 2duwA20 GLN 101 HB3 0.11 0.09 -0.03 -0.04 2.02 2.15 2duwA20 GLN 101 HG2 0.35 0.17 0.07 -0.04 2.40 2.95 2duwA20 GLN 101 HG3 0.18 0.02 -0.05 -0.04 2.39 2.50 2duwA20 GLN 101 HE21 0.37 0.07 0.07 -0.04 6.97 7.44 2duwA20 GLN 101 HE22 0.07 -0.00 0.05 -0.04 7.69 7.77 2duwA20 LEU 102 H 0.13 0.16 0.02 -0.55 8.37 8.14 2duwA20 LEU 102 HA 0.05 -0.05 0.25 -0.75 4.35 3.85 2duwA20 LEU 102 HB2 0.12 -0.11 -0.14 -0.04 1.64 1.46 2duwA20 LEU 102 HB3 0.07 0.03 0.05 -0.04 1.64 1.75 2duwA20 LEU 102 HG 0.04 0.04 -0.22 -0.04 1.64 1.46 2duwA20 LEU 102 HD13 0.07 0.03 -0.03 -0.04 0.93 0.96 2duwA20 LEU 102 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2duwA20 GLY 103 H 0.01 0.18 0.13 -0.55 8.43 8.21 2duwA20 GLY 103 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 2duwA20 GLY 103 HA3 0.02 0.21 0.76 -0.51 4.01 4.49 2duwA20 VAL 104 H 0.01 0.14 -0.29 -0.55 8.24 7.55 2duwA20 VAL 104 HA 0.01 0.19 0.72 -0.75 4.13 4.29 2duwA20 VAL 104 HB 0.03 0.05 -0.08 -0.04 2.12 2.07 2duwA20 VAL 104 HG13 0.01 -0.06 0.05 -0.04 0.97 0.92 2duwA20 VAL 104 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.87 2duwA20 ILE 105 H 0.00 0.21 0.10 -0.55 8.25 8.02 2duwA20 ILE 105 HA -0.02 0.10 0.76 -0.75 4.18 4.27 2duwA20 ILE 105 HB -0.01 0.02 0.11 -0.04 1.89 1.98 2duwA20 ILE 105 HG12 -0.02 0.07 -0.12 -0.04 1.49 1.38 2duwA20 ILE 105 HG13 -0.01 -0.05 -0.81 -0.04 1.21 0.30 2duwA20 ILE 105 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2duwA20 ILE 105 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2duwA20 ASN 106 H -0.00 0.24 -0.03 -0.55 8.53 8.19 2duwA20 ASN 106 HA 0.02 0.26 0.99 -0.75 4.76 5.27 2duwA20 ASN 106 HB2 0.04 0.06 0.07 -0.04 2.88 3.01 2duwA20 ASN 106 HB3 0.10 -0.25 0.15 -0.04 2.79 2.75 2duwA20 ASN 106 HD21 0.13 -0.04 -0.01 -0.04 7.03 7.07 2duwA20 ASN 106 HD22 0.06 -0.01 -0.21 -0.04 7.74 7.53 2duwA20 GLU 107 H 0.01 0.32 0.00 -0.55 8.60 8.39 2duwA20 GLU 107 HA 0.02 0.11 0.36 -0.75 4.29 4.02 2duwA20 GLU 107 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 2duwA20 GLU 107 HB3 0.01 0.03 0.01 -0.04 1.99 2.01 2duwA20 GLU 107 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2duwA20 GLU 107 HG3 0.01 0.01 0.07 -0.04 2.34 2.40 2duwA20 GLN 108 H 0.06 0.02 -0.40 -0.55 8.47 7.61 2duwA20 GLN 108 HA 0.19 0.18 0.49 -0.75 4.36 4.47 2duwA20 GLN 108 HB2 0.00 -0.06 0.09 -0.04 2.15 2.14 2duwA20 GLN 108 HB3 0.18 0.05 -0.06 -0.04 2.02 2.15 2duwA20 GLN 108 HG2 0.07 0.06 0.04 -0.04 2.40 2.52 2duwA20 GLN 108 HG3 -0.08 0.01 0.00 -0.04 2.39 2.29 2duwA20 GLN 108 HE21 -0.71 0.04 -0.01 -0.04 6.97 6.25 2duwA20 GLN 108 HE22 -0.37 -0.05 0.01 -0.04 7.69 7.24 2duwA20 ALA 109 H 0.24 0.04 -0.10 -0.55 8.40 8.03 2duwA20 ALA 109 HA 0.17 0.12 0.39 -0.75 4.34 4.26 2duwA20 ALA 109 HB3 0.16 0.02 -0.05 -0.04 1.41 1.49 2duwA20 ALA 110 H 0.08 0.33 -0.44 -0.55 8.40 7.82 2duwA20 ALA 110 HA -0.02 0.08 0.43 -0.75 4.34 4.07 2duwA20 ALA 110 HB3 -0.01 0.05 0.00 -0.04 1.41 1.41 2duwA20 VAL 111 H 0.05 0.46 -0.04 -0.55 8.24 8.17 2duwA20 VAL 111 HA 0.00 0.08 0.49 -0.75 4.13 3.95 2duwA20 VAL 111 HB 0.04 0.07 0.18 -0.04 2.12 2.37 2duwA20 VAL 111 HG13 0.10 0.03 -0.01 -0.04 0.97 1.04 2duwA20 VAL 111 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 2duwA20 LEU 112 H 0.04 0.39 -0.30 -0.55 8.37 7.96 2duwA20 LEU 112 HA -0.07 0.04 0.32 -0.75 4.35 3.88 2duwA20 LEU 112 HB2 -0.36 0.02 0.08 -0.04 1.64 1.34 2duwA20 LEU 112 HB3 -0.22 0.04 0.04 -0.04 1.64 1.46 2duwA20 LEU 112 HG -0.33 0.05 -0.35 -0.04 1.64 0.97 2duwA20 LEU 112 HD13 -0.42 -0.00 0.03 -0.04 0.93 0.50 2duwA20 LEU 112 HD23 -1.02 -0.06 -0.03 -0.04 0.89 -0.26 2duwA20 ALA 113 H -0.06 0.24 -0.75 -0.55 8.40 7.28 2duwA20 ALA 113 HA -0.08 0.11 0.57 -0.75 4.34 4.18 2duwA20 ALA 113 HB3 -0.06 0.07 -0.08 -0.04 1.41 1.30 2duwA20 ARG 114 H -0.03 0.20 -0.08 -0.55 8.46 8.00 2duwA20 ARG 114 HA -0.02 0.12 0.41 -0.75 4.34 4.10 2duwA20 ARG 114 HB2 -0.01 -0.02 0.22 -0.04 1.90 2.05 2duwA20 ARG 114 HB3 -0.01 0.03 0.04 -0.04 1.80 1.82 2duwA20 ARG 114 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 2duwA20 ARG 114 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 2duwA20 ARG 114 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 2duwA20 ARG 114 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.13 2duwA20 GLU 115 H -0.03 0.45 -0.22 -0.55 8.60 8.26 2duwA20 GLU 115 HA -0.01 0.02 0.31 -0.75 4.29 3.86 2duwA20 GLU 115 HB2 -0.04 0.12 0.01 -0.04 2.09 2.14 2duwA20 GLU 115 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 2duwA20 GLU 115 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 2duwA20 GLU 115 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.23 2duwA20 ALA 116 H -0.04 0.15 -0.63 -0.55 8.40 7.33 2duwA20 ALA 116 HA -0.03 0.16 0.79 -0.75 4.34 4.50 2duwA20 ALA 116 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.36 2duwA20 GLY 117 H -0.03 0.28 -0.00 -0.55 8.43 8.14 2duwA20 GLY 117 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.83 2duwA20 GLY 117 HA3 -0.01 0.16 0.83 -0.51 4.01 4.47 2duwA20 LEU 118 H -0.03 0.09 -0.17 -0.55 8.37 7.72 2duwA20 LEU 118 HA -0.01 0.12 0.23 -0.75 4.35 3.93 2duwA20 LEU 118 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.60 2duwA20 LEU 118 HB3 -0.04 -0.13 -0.21 -0.04 1.64 1.22 2duwA20 LEU 118 HG -0.01 -0.04 -0.40 -0.04 1.64 1.15 2duwA20 LEU 118 HD13 -0.03 0.03 -0.42 -0.04 0.93 0.47 2duwA20 LEU 118 HD23 -0.04 -0.03 -0.32 -0.04 0.89 0.46 2duwA20 SER 119 H 0.00 0.31 0.10 -0.55 8.46 8.33 2duwA20 SER 119 HA -0.01 0.14 0.68 -0.75 4.49 4.55 2duwA20 SER 119 HB2 0.03 0.13 0.36 -0.04 3.95 4.44 2duwA20 SER 119 HB3 0.04 -0.07 0.11 -0.04 3.93 3.97 2duwA20 VAL 120 H -0.04 0.30 0.15 -0.55 8.24 8.11 2duwA20 VAL 120 HA -0.06 0.10 0.75 -0.75 4.13 4.17 2duwA20 VAL 120 HB -0.05 0.03 0.01 -0.04 2.12 2.06 2duwA20 VAL 120 HG13 -0.05 0.01 0.15 -0.04 0.97 1.04 2duwA20 VAL 120 HG23 -0.07 -0.01 -0.17 -0.04 0.95 0.66 2duwA20 VAL 121 H -0.18 0.57 0.25 -0.55 8.24 8.33 2duwA20 VAL 121 HA -0.35 0.13 0.97 -0.75 4.13 4.13 2duwA20 VAL 121 HB -1.08 0.03 0.28 -0.04 2.12 1.32 2duwA20 VAL 121 HG13 -1.48 -0.01 -0.07 -0.04 0.97 -0.62 2duwA20 VAL 121 HG23 -0.12 0.00 -0.23 -0.04 0.95 0.56 2duwA20 MET 122 H -0.27 0.21 0.07 -0.55 8.47 7.93 2duwA20 MET 122 HA -0.27 0.10 0.92 -0.75 4.52 4.52 2duwA20 MET 122 HB2 -0.08 -0.06 0.10 -0.04 2.15 2.07 2duwA20 MET 122 HB3 -0.11 -0.01 -0.10 -0.04 2.03 1.77 2duwA20 MET 122 HG2 -0.12 0.10 -0.17 -0.04 2.63 2.41 2duwA20 MET 122 HG3 -0.06 -0.10 -0.02 -0.04 2.56 2.33 2duwA20 MET 122 HE3 -0.07 0.04 -0.04 -0.04 2.10 1.99 2duwA20 ASP 123 H -0.08 0.16 0.20 -0.55 8.40 8.13 2duwA20 ASP 123 HA -0.02 -0.27 0.55 -0.75 4.63 4.14 2duwA20 ASP 123 HB2 -0.05 0.06 -0.05 -0.04 2.71 2.63 2duwA20 ASP 123 HB3 -0.06 0.15 0.14 -0.04 2.70 2.89 2duwA20 ARG 124 H -0.07 0.23 -0.60 -0.55 8.46 7.46 2duwA20 ARG 124 HA 0.11 0.07 0.60 -0.75 4.34 4.37 2duwA20 ARG 124 HB2 -0.47 0.01 -0.31 -0.04 1.90 1.08 2duwA20 ARG 124 HB3 0.46 -0.01 -0.19 -0.04 1.80 2.02 2duwA20 ARG 124 HG2 0.05 0.06 0.12 -0.04 1.67 1.86 2duwA20 ARG 124 HG3 -0.13 0.13 -0.27 -0.04 1.67 1.37 2duwA20 ARG 124 HD2 0.07 -0.03 -0.10 -0.04 3.22 3.12 2duwA20 ARG 124 HD3 0.25 -0.02 -0.05 -0.04 3.22 3.36 2duwA20 CYS 125 H 0.24 0.21 0.09 -0.55 8.50 8.49 2duwA20 CYS 125 HA 0.41 0.36 0.99 -0.75 4.58 5.58 2duwA20 CYS 125 HB2 0.13 -0.04 0.07 -0.04 2.97 3.09 2duwA20 CYS 125 HB3 0.10 -0.01 0.14 -0.04 2.97 3.16 2duwA20 PRO 126 HA -0.25 0.11 0.41 -0.51 4.44 4.19 2duwA20 PRO 126 HB2 -0.11 0.09 -0.05 -0.04 2.28 2.17 2duwA20 PRO 126 HB3 -0.58 0.09 0.04 -0.04 2.02 1.53 2duwA20 PRO 126 HG2 0.25 0.02 0.01 -0.04 2.03 2.26 2duwA20 PRO 126 HG3 0.31 0.08 0.00 -0.04 2.03 2.38 2duwA20 PRO 126 HD2 0.38 0.04 0.25 -0.04 3.68 4.31 2duwA20 PRO 126 HD3 0.48 0.38 0.18 -0.04 3.65 4.65 2duwA20 ALA 127 H 0.02 0.08 -0.27 -0.55 8.40 7.69 2duwA20 ALA 127 HA 0.07 0.18 0.41 -0.75 4.34 4.26 2duwA20 ALA 127 HB3 -0.33 0.02 0.00 -0.04 1.41 1.06 2duwA20 ILE 128 H 0.01 0.05 -0.33 -0.55 8.25 7.44 2duwA20 ILE 128 HA -0.01 0.26 0.71 -0.75 4.18 4.38 2duwA20 ILE 128 HB 0.05 0.01 0.01 -0.04 1.89 1.92 2duwA20 ILE 128 HG12 -0.01 -0.16 -0.05 -0.04 1.49 1.24 2duwA20 ILE 128 HG13 0.00 0.02 -0.02 -0.04 1.21 1.17 2duwA20 ILE 128 HG23 0.02 0.02 0.01 -0.04 0.93 0.93 2duwA20 ILE 128 HD13 -0.06 0.04 -0.16 -0.04 0.88 0.65 2duwA20 GLU 129 H 0.03 0.13 -0.11 -0.55 8.60 8.11 2duwA20 GLU 129 HA 0.05 0.13 0.54 -0.75 4.29 4.25 2duwA20 GLU 129 HB2 0.15 -0.00 0.02 -0.04 2.09 2.22 2duwA20 GLU 129 HB3 -0.07 -0.06 0.10 -0.04 1.99 1.93 2duwA20 GLU 129 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 2duwA20 GLU 129 HG3 0.13 -0.01 -0.07 -0.04 2.34 2.35 2duwA20 LEU 130 H -0.04 0.43 -0.08 -0.55 8.37 8.13 2duwA20 LEU 130 HA -0.08 0.02 0.37 -0.75 4.35 3.92 2duwA20 LEU 130 HB2 -0.19 -0.04 0.09 -0.04 1.64 1.46 2duwA20 LEU 130 HB3 0.01 0.19 0.15 -0.04 1.64 1.95 2duwA20 LEU 130 HG 0.01 0.03 -0.30 -0.04 1.64 1.35 2duwA20 LEU 130 HD13 -0.05 -0.04 -0.11 -0.04 0.93 0.69 2duwA20 LEU 130 HD23 -0.33 0.02 -0.08 -0.04 0.89 0.46 2duwA20 PRO 131 HA 0.04 -0.22 0.42 -0.51 4.44 4.18 2duwA20 PRO 131 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 2duwA20 PRO 131 HB3 0.07 0.27 0.03 -0.04 2.02 2.35 2duwA20 PRO 131 HG2 0.02 0.11 -0.13 -0.04 2.03 1.99 2duwA20 PRO 131 HG3 0.04 0.20 0.09 -0.04 2.03 2.32 2duwA20 PRO 131 HD2 0.03 -0.23 -0.82 -0.04 3.68 2.62 2duwA20 PRO 131 HD3 0.11 0.17 -0.02 -0.04 3.65 3.87 2duwA20 ARG 132 H 0.02 0.22 -1.08 -0.55 8.46 7.06 2duwA20 ARG 132 HA 0.02 0.09 0.53 -0.75 4.34 4.23 2duwA20 ARG 132 HB2 0.03 -0.07 0.11 -0.04 1.90 1.93 2duwA20 ARG 132 HB3 0.03 0.06 0.28 -0.04 1.80 2.14 2duwA20 ARG 132 HG2 0.03 0.09 0.01 -0.04 1.67 1.75 2duwA20 ARG 132 HG3 0.03 -0.04 -0.32 -0.04 1.67 1.30 2duwA20 ARG 132 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 2duwA20 ARG 132 HD3 0.06 -0.09 0.06 -0.04 3.22 3.22 2duwA20 LEU 133 H 0.02 0.26 0.01 -0.55 8.37 8.12 2duwA20 LEU 133 HA 0.02 0.21 0.89 -0.75 4.35 4.72 2duwA20 LEU 133 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 2duwA20 LEU 133 HB3 0.02 0.03 -0.06 -0.04 1.64 1.59 2duwA20 LEU 133 HG 0.02 -0.04 -0.03 -0.04 1.64 1.55 2duwA20 LEU 133 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2duwA20 LEU 133 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 2duwA20 GLY 134 H 0.02 0.47 0.26 -0.55 8.43 8.63 2duwA20 GLY 134 HA2 0.03 0.18 0.72 -0.51 4.01 4.43 2duwA20 GLY 134 HA3 0.06 -0.00 0.30 -0.51 4.01 3.85 2duwA20 LEU 135 H 0.03 -0.00 -0.15 -0.55 8.37 7.70 2duwA20 LEU 135 HA 0.03 0.27 0.34 -0.75 4.35 4.24 2duwA20 LEU 135 HB2 0.02 -0.01 -0.58 -0.04 1.64 1.03 2duwA20 LEU 135 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 2duwA20 LEU 135 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 2duwA20 LEU 135 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 2duwA20 LEU 135 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 2duwA20 ALA 136 H 0.05 -0.09 -0.42 -0.55 8.40 7.39 2duwA20 ALA 136 HA 0.05 0.05 0.25 -0.75 4.34 3.93 2duwA20 ALA 136 HB3 0.05 0.01 -0.10 -0.04 1.41 1.34 2duwA20 LYS 137 H 0.04 0.07 0.07 -0.55 8.42 8.05 2duwA20 LYS 137 HA 0.04 0.13 0.19 -0.75 4.32 3.93 2duwA20 LYS 137 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 2duwA20 LYS 137 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 2duwA20 LYS 137 HG2 0.03 0.03 0.08 -0.04 1.46 1.56 2duwA20 LYS 137 HG3 0.02 0.01 0.04 -0.04 1.46 1.48 2duwA20 LYS 137 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 2duwA20 LYS 137 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2duwA20 LYS 137 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2duwA20 LYS 137 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95