============================================================================= 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 30.998 -10.024 -25.286 -99.200 -91.000 TYR 35 0.840 25.114 -0.875 -18.851 -99.200 -91.000 TYR 41 0.840 23.229 -2.468 -12.513 -99.200 -91.000 HIS 42 0.900 23.200 -10.751 -9.102 -99.200 -91.000 TYR 61 0.840 21.380 -22.293 -17.001 -99.200 -91.000 PHE 77 1.000 20.049 -5.642 -24.042 -99.200 -91.000 TRP 84 1.040 6.119 -13.250 -32.145 -99.200 -91.000 TRP6 84 1.020 3.999 -12.249 -31.879 -99.200 -91.000 TRP 99 1.040 14.112 -1.887 -20.772 -99.200 -91.000 TRP6 99 1.020 12.641 -1.062 -19.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2duwA13 MET 1 HA -0.00 0.00 0.10 -0.75 4.52 3.86 2duwA13 MET 1 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.14 2duwA13 MET 1 HB3 -0.00 -0.02 0.16 -0.04 2.03 2.12 2duwA13 MET 1 HG2 -0.00 0.01 0.04 -0.04 2.63 2.63 2duwA13 MET 1 HG3 -0.00 0.01 0.04 -0.04 2.56 2.56 2duwA13 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2duwA13 LYS 2 H -0.00 0.25 0.03 -0.55 8.42 8.14 2duwA13 LYS 2 HA -0.00 0.15 0.88 -0.75 4.32 4.60 2duwA13 LYS 2 HB2 -0.00 0.03 0.17 -0.04 1.87 2.02 2duwA13 LYS 2 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 2duwA13 LYS 2 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2duwA13 LYS 2 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.41 2duwA13 LYS 2 HD2 -0.00 0.04 -0.24 -0.04 1.69 1.44 2duwA13 LYS 2 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2duwA13 LYS 2 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 2duwA13 LYS 2 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 2duwA13 GLU 3 H 0.00 0.24 0.01 -0.55 8.60 8.30 2duwA13 GLU 3 HA 0.00 0.11 0.48 -0.75 4.29 4.13 2duwA13 GLU 3 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2duwA13 GLU 3 HB3 0.00 -0.04 0.21 -0.04 1.99 2.11 2duwA13 GLU 3 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.31 2duwA13 GLU 3 HG3 0.00 -0.05 -0.04 -0.04 2.34 2.22 2duwA13 ASN 4 H 0.00 0.39 0.33 -0.55 8.53 8.71 2duwA13 ASN 4 HA 0.01 0.11 0.69 -0.75 4.76 4.81 2duwA13 ASN 4 HB2 0.01 -0.18 0.15 -0.04 2.88 2.82 2duwA13 ASN 4 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 2duwA13 ASN 4 HD21 0.00 0.04 0.09 -0.04 7.03 7.12 2duwA13 ASN 4 HD22 0.00 -0.00 0.05 -0.04 7.74 7.75 2duwA13 ASP 5 H 0.01 0.05 0.16 -0.55 8.40 8.07 2duwA13 ASP 5 HA 0.02 0.32 0.69 -0.75 4.63 4.90 2duwA13 ASP 5 HB2 0.03 -0.13 0.14 -0.04 2.71 2.70 2duwA13 ASP 5 HB3 0.03 0.00 0.22 -0.04 2.70 2.91 2duwA13 ILE 6 H 0.05 0.22 0.18 -0.55 8.25 8.14 2duwA13 ILE 6 HA 0.05 0.15 0.41 -0.75 4.18 4.04 2duwA13 ILE 6 HB 0.12 0.04 0.04 -0.04 1.89 2.05 2duwA13 ILE 6 HG12 0.07 -0.03 0.14 -0.04 1.49 1.63 2duwA13 ILE 6 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.18 2duwA13 ILE 6 HG23 0.13 0.04 0.08 -0.04 0.93 1.15 2duwA13 ILE 6 HD13 0.18 0.03 -0.02 -0.04 0.88 1.03 2duwA13 ALA 7 H 0.04 0.03 -0.44 -0.55 8.40 7.48 2duwA13 ALA 7 HA 0.03 0.10 0.33 -0.75 4.34 4.04 2duwA13 ALA 7 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2duwA13 GLY 8 H 0.02 0.42 -0.30 -0.55 8.43 8.02 2duwA13 GLY 8 HA2 0.01 0.11 0.50 -0.51 4.01 4.11 2duwA13 GLY 8 HA3 0.01 0.09 0.27 -0.51 4.01 3.86 2duwA13 ILE 9 H 0.02 0.21 -0.14 -0.55 8.25 7.79 2duwA13 ILE 9 HA 0.00 0.08 0.56 -0.75 4.18 4.07 2duwA13 ILE 9 HB 0.03 -0.00 0.12 -0.04 1.89 2.00 2duwA13 ILE 9 HG12 0.02 0.06 0.01 -0.04 1.49 1.54 2duwA13 ILE 9 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 2duwA13 ILE 9 HG23 0.01 0.00 0.01 -0.04 0.93 0.92 2duwA13 ILE 9 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 2duwA13 LEU 10 H 0.01 0.49 -0.13 -0.55 8.37 8.20 2duwA13 LEU 10 HA -0.01 0.18 0.59 -0.75 4.35 4.36 2duwA13 LEU 10 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.56 2duwA13 LEU 10 HB3 0.01 0.05 0.04 -0.04 1.64 1.70 2duwA13 LEU 10 HG 0.01 0.17 -0.12 -0.04 1.64 1.66 2duwA13 LEU 10 HD13 -0.00 -0.01 -0.22 -0.04 0.93 0.65 2duwA13 LEU 10 HD23 0.02 -0.04 -0.14 -0.04 0.89 0.69 2duwA13 THR 11 H 0.00 0.18 -0.32 -0.55 8.28 7.58 2duwA13 THR 11 HA -0.01 0.10 0.58 -0.75 4.39 4.31 2duwA13 THR 11 HB 0.00 0.06 0.13 -0.04 4.32 4.47 2duwA13 THR 11 HG23 -0.00 -0.04 -0.00 -0.04 1.22 1.13 2duwA13 SER 12 H -0.01 0.13 -0.39 -0.55 8.46 7.65 2duwA13 SER 12 HA -0.01 0.06 0.63 -0.75 4.49 4.41 2duwA13 SER 12 HB2 -0.01 0.01 0.14 -0.04 3.95 4.06 2duwA13 SER 12 HB3 -0.01 -0.03 0.26 -0.04 3.93 4.11 2duwA13 THR 13 H -0.02 0.32 0.07 -0.55 8.28 8.11 2duwA13 THR 13 HA -0.05 0.17 0.86 -0.75 4.39 4.62 2duwA13 THR 13 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 2duwA13 THR 13 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.04 2duwA13 ARG 14 H -0.08 0.18 0.07 -0.55 8.46 8.07 2duwA13 ARG 14 HA -0.02 0.19 0.98 -0.75 4.34 4.73 2duwA13 ARG 14 HB2 -0.08 -0.01 0.16 -0.04 1.90 1.93 2duwA13 ARG 14 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 2duwA13 ARG 14 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 2duwA13 ARG 14 HG3 -0.04 0.09 -0.23 -0.04 1.67 1.45 2duwA13 ARG 14 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.09 2duwA13 ARG 14 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2duwA13 THR 15 H -0.01 0.29 0.12 -0.55 8.28 8.14 2duwA13 THR 15 HA 0.04 0.19 0.88 -0.75 4.39 4.76 2duwA13 THR 15 HB 0.00 -0.29 0.08 -0.04 4.32 4.08 2duwA13 THR 15 HG23 0.04 0.03 -0.14 -0.04 1.22 1.11 2duwA13 ILE 16 H 0.08 0.46 0.23 -0.55 8.25 8.47 2duwA13 ILE 16 HA 0.03 0.30 1.07 -0.75 4.18 4.83 2duwA13 ILE 16 HB 0.05 0.18 0.12 -0.04 1.89 2.20 2duwA13 ILE 16 HG12 -0.05 -0.05 -0.12 -0.04 1.49 1.23 2duwA13 ILE 16 HG13 -0.01 0.12 -0.30 -0.04 1.21 0.98 2duwA13 ILE 16 HG23 0.07 -0.05 -0.11 -0.04 0.93 0.79 2duwA13 ILE 16 HD13 0.12 -0.03 -0.21 -0.04 0.88 0.72 2duwA13 ALA 17 H 0.05 0.40 0.39 -0.55 8.40 8.70 2duwA13 ALA 17 HA 0.05 0.13 1.04 -0.75 4.34 4.81 2duwA13 ALA 17 HB3 0.03 0.02 0.03 -0.04 1.41 1.46 2duwA13 LEU 18 H 0.06 0.45 -0.09 -0.55 8.37 8.25 2duwA13 LEU 18 HA 0.18 0.26 1.00 -0.75 4.35 5.04 2duwA13 LEU 18 HB2 0.09 0.04 -0.17 -0.04 1.64 1.57 2duwA13 LEU 18 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.53 2duwA13 LEU 18 HG 0.12 -0.00 -0.31 -0.04 1.64 1.41 2duwA13 LEU 18 HD13 0.15 0.01 -0.06 -0.04 0.93 0.99 2duwA13 LEU 18 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.65 2duwA13 VAL 19 H 0.13 0.22 0.21 -0.55 8.24 8.26 2duwA13 VAL 19 HA 0.06 0.23 1.06 -0.75 4.13 4.72 2duwA13 VAL 19 HB 0.06 -0.12 0.22 -0.04 2.12 2.24 2duwA13 VAL 19 HG13 0.04 0.01 0.02 -0.04 0.97 0.99 2duwA13 VAL 19 HG23 0.04 0.06 -0.09 -0.04 0.95 0.92 2duwA13 GLY 20 H 0.05 0.73 0.31 -0.55 8.43 8.97 2duwA13 GLY 20 HA2 0.04 -0.00 0.39 -0.51 4.01 3.93 2duwA13 GLY 20 HA3 0.06 0.08 0.68 -0.51 4.01 4.33 2duwA13 ALA 21 H 0.03 0.14 -0.17 -0.55 8.40 7.85 2duwA13 ALA 21 HA -0.02 0.19 0.74 -0.75 4.34 4.50 2duwA13 ALA 21 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 2duwA13 SER 22 H 0.04 0.21 -0.08 -0.55 8.46 8.08 2duwA13 SER 22 HA 0.04 0.21 0.66 -0.75 4.49 4.64 2duwA13 SER 22 HB2 0.07 0.00 -0.02 -0.04 3.95 3.96 2duwA13 SER 22 HB3 0.05 -0.01 0.08 -0.04 3.93 4.01 2duwA13 ASP 23 H 0.07 0.17 0.02 -0.55 8.40 8.11 2duwA13 ASP 23 HA 0.26 0.20 0.61 -0.75 4.63 4.96 2duwA13 ASP 23 HB2 0.06 0.04 0.20 -0.04 2.71 2.97 2duwA13 ASP 23 HB3 0.08 0.05 0.05 -0.04 2.70 2.83 2duwA13 LYS 24 H 0.23 0.22 -0.80 -0.55 8.42 7.50 2duwA13 LYS 24 HA 0.01 0.28 0.89 -0.75 4.32 4.75 2duwA13 LYS 24 HB2 0.10 -0.04 0.05 -0.04 1.87 1.94 2duwA13 LYS 24 HB3 0.05 -0.03 0.03 -0.04 1.79 1.81 2duwA13 LYS 24 HG2 0.05 -0.05 -0.25 -0.04 1.46 1.16 2duwA13 LYS 24 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 2duwA13 LYS 24 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 2duwA13 LYS 24 HD3 0.01 0.11 -0.02 -0.04 1.68 1.75 2duwA13 LYS 24 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2duwA13 LYS 24 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2duwA13 PRO 25 HA -0.70 0.04 0.39 -0.51 4.44 3.66 2duwA13 PRO 25 HB2 -0.30 0.06 0.02 -0.04 2.28 2.02 2duwA13 PRO 25 HB3 -0.81 0.04 0.04 -0.04 2.02 1.25 2duwA13 PRO 25 HG2 -0.15 0.04 -0.02 -0.04 2.03 1.86 2duwA13 PRO 25 HG3 -0.22 0.08 0.01 -0.04 2.03 1.87 2duwA13 PRO 25 HD2 -0.08 0.14 0.23 -0.04 3.68 3.93 2duwA13 PRO 25 HD3 -0.17 0.19 -0.34 -0.04 3.65 3.28 2duwA13 ASP 26 H -0.06 0.04 -0.61 -0.55 8.40 7.23 2duwA13 ASP 26 HA -0.04 0.22 0.71 -0.75 4.63 4.77 2duwA13 ASP 26 HB2 -0.04 -0.01 0.02 -0.04 2.71 2.65 2duwA13 ASP 26 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2duwA13 ARG 27 H 0.02 0.21 -0.48 -0.55 8.46 7.66 2duwA13 ARG 27 HA 0.03 0.30 0.92 -0.75 4.34 4.83 2duwA13 ARG 27 HB2 0.08 0.16 0.09 -0.04 1.90 2.19 2duwA13 ARG 27 HB3 0.07 -0.16 0.11 -0.04 1.80 1.78 2duwA13 ARG 27 HG2 0.03 0.18 -0.13 -0.04 1.67 1.71 2duwA13 ARG 27 HG3 0.05 -0.04 -0.05 -0.04 1.67 1.58 2duwA13 ARG 27 HD2 0.06 -0.04 0.08 -0.04 3.22 3.27 2duwA13 ARG 27 HD3 0.04 0.05 0.12 -0.04 3.22 3.40 2duwA13 PRO 28 HA 0.01 0.12 0.43 -0.51 4.44 4.48 2duwA13 PRO 28 HB2 0.08 0.03 0.03 -0.04 2.28 2.39 2duwA13 PRO 28 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 2duwA13 PRO 28 HG2 0.09 0.13 0.09 -0.04 2.03 2.29 2duwA13 PRO 28 HG3 0.06 0.08 0.11 -0.04 2.03 2.24 2duwA13 PRO 28 HD2 0.05 0.10 0.27 -0.04 3.68 4.07 2duwA13 PRO 28 HD3 0.04 0.22 0.22 -0.04 3.65 4.08 2duwA13 SER 29 H 0.06 0.13 -0.31 -0.55 8.46 7.79 2duwA13 SER 29 HA -0.06 0.10 0.44 -0.75 4.49 4.21 2duwA13 SER 29 HB2 0.05 0.10 -0.03 -0.04 3.95 4.02 2duwA13 SER 29 HB3 0.12 -0.01 -0.02 -0.04 3.93 3.97 2duwA13 TYR 30 H 0.12 0.20 -0.30 -0.55 8.29 7.75 2duwA13 TYR 30 HA -0.04 0.14 0.63 -0.75 4.56 4.54 2duwA13 TYR 30 HB2 -0.01 0.15 0.03 -0.04 3.06 3.19 2duwA13 TYR 30 HB3 -0.02 0.10 0.09 -0.04 2.98 3.11 2duwA13 TYR 30 HD2 -0.01 -0.06 -0.31 -0.04 7.15 6.74 2duwA13 TYR 30 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 2duwA13 ARG 31 H 0.10 0.41 0.04 -0.55 8.46 8.46 2duwA13 ARG 31 HA 0.09 0.08 0.34 -0.75 4.34 4.10 2duwA13 ARG 31 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 2duwA13 ARG 31 HB3 0.02 0.10 0.10 -0.04 1.80 1.98 2duwA13 ARG 31 HG2 -0.03 -0.05 0.10 -0.04 1.67 1.65 2duwA13 ARG 31 HG3 -0.08 0.03 -0.27 -0.04 1.67 1.31 2duwA13 ARG 31 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.12 2duwA13 ARG 31 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.12 2duwA13 VAL 32 H -0.12 0.19 -0.63 -0.55 8.24 7.13 2duwA13 VAL 32 HA -0.04 0.10 0.45 -0.75 4.13 3.88 2duwA13 VAL 32 HB -0.51 0.07 0.04 -0.04 2.12 1.68 2duwA13 VAL 32 HG13 -0.92 -0.03 -0.15 -0.04 0.97 -0.17 2duwA13 VAL 32 HG23 -0.45 -0.02 -0.06 -0.04 0.95 0.38 2duwA13 MET 33 H -0.13 0.19 -0.42 -0.55 8.47 7.56 2duwA13 MET 33 HA -0.11 0.04 0.36 -0.75 4.52 4.06 2duwA13 MET 33 HB2 -0.20 0.07 0.13 -0.04 2.15 2.11 2duwA13 MET 33 HB3 -0.27 0.09 0.24 -0.04 2.03 2.05 2duwA13 MET 33 HG2 -0.18 0.02 -0.24 -0.04 2.63 2.19 2duwA13 MET 33 HG3 -0.12 -0.02 -0.08 -0.04 2.56 2.30 2duwA13 MET 33 HE3 -0.89 -0.01 -0.06 -0.04 2.10 1.11 2duwA13 LYS 34 H 0.01 0.48 -0.01 -0.55 8.42 8.35 2duwA13 LYS 34 HA 0.00 0.06 0.37 -0.75 4.32 4.00 2duwA13 LYS 34 HB2 0.17 -0.01 0.07 -0.04 1.87 2.06 2duwA13 LYS 34 HB3 0.11 0.07 -0.05 -0.04 1.79 1.88 2duwA13 LYS 34 HG2 0.05 -0.02 0.07 -0.04 1.46 1.53 2duwA13 LYS 34 HG3 0.08 -0.01 0.03 -0.04 1.46 1.52 2duwA13 LYS 34 HD2 0.07 0.02 -0.06 -0.04 1.69 1.68 2duwA13 LYS 34 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 2duwA13 LYS 34 HE2 0.18 -0.02 -0.03 -0.04 2.99 3.08 2duwA13 LYS 34 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2duwA13 TYR 35 H 0.11 0.16 -0.77 -0.55 8.29 7.24 2duwA13 TYR 35 HA -0.01 0.04 0.37 -0.75 4.56 4.20 2duwA13 TYR 35 HB2 -0.04 0.01 0.09 -0.04 3.06 3.08 2duwA13 TYR 35 HB3 -0.09 0.00 0.21 -0.04 2.98 3.06 2duwA13 TYR 35 HD2 -0.09 0.05 -0.00 -0.04 7.15 7.07 2duwA13 TYR 35 HE2 -0.11 -0.01 -0.15 -0.04 6.85 6.54 2duwA13 LEU 36 H -0.17 0.49 -0.15 -0.55 8.37 8.00 2duwA13 LEU 36 HA -0.82 0.06 0.32 -0.75 4.35 3.16 2duwA13 LEU 36 HB2 -0.14 0.10 0.04 -0.04 1.64 1.61 2duwA13 LEU 36 HB3 -0.16 -0.04 -0.18 -0.04 1.64 1.22 2duwA13 LEU 36 HG -0.13 0.09 0.00 -0.04 1.64 1.57 2duwA13 LEU 36 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2duwA13 LEU 36 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.10 2duwA13 LEU 37 H -0.08 0.41 -0.21 -0.55 8.37 7.95 2duwA13 LEU 37 HA -0.02 0.13 0.46 -0.75 4.35 4.17 2duwA13 LEU 37 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.67 2duwA13 LEU 37 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 2duwA13 LEU 37 HG -0.05 0.09 0.03 -0.04 1.64 1.67 2duwA13 LEU 37 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 2duwA13 LEU 37 HD23 -0.05 0.03 0.04 -0.04 0.89 0.87 2duwA13 ASP 38 H -0.03 0.61 -0.16 -0.55 8.40 8.27 2duwA13 ASP 38 HA 0.00 0.01 0.42 -0.75 4.63 4.31 2duwA13 ASP 38 HB2 0.02 -0.06 0.12 -0.04 2.71 2.75 2duwA13 ASP 38 HB3 0.02 0.07 0.20 -0.04 2.70 2.95 2duwA13 GLN 39 H -0.06 0.52 -0.09 -0.55 8.47 8.30 2duwA13 GLN 39 HA 0.04 -0.05 0.35 -0.75 4.36 3.95 2duwA13 GLN 39 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 2duwA13 GLN 39 HB3 0.20 -0.07 0.02 -0.04 2.02 2.12 2duwA13 GLN 39 HG2 0.00 -0.05 0.10 -0.04 2.40 2.40 2duwA13 GLN 39 HG3 -0.41 -0.04 -0.05 -0.04 2.39 1.85 2duwA13 GLN 39 HE21 0.08 0.08 0.06 -0.04 6.97 7.15 2duwA13 GLN 39 HE22 0.09 -0.31 0.04 -0.04 7.69 7.48 2duwA13 GLY 40 H 0.06 0.14 -0.85 -0.55 8.43 7.24 2duwA13 GLY 40 HA2 -0.03 0.06 0.30 -0.51 4.01 3.83 2duwA13 GLY 40 HA3 -0.11 0.10 0.87 -0.51 4.01 4.36 2duwA13 TYR 41 H 0.08 0.28 0.22 -0.55 8.29 8.32 2duwA13 TYR 41 HA 0.02 0.17 0.73 -0.75 4.56 4.73 2duwA13 TYR 41 HB2 -0.13 -0.03 -0.17 -0.04 3.06 2.69 2duwA13 TYR 41 HB3 -0.05 -0.08 -0.07 -0.04 2.98 2.74 2duwA13 TYR 41 HD2 -0.12 0.02 -0.28 -0.04 7.15 6.73 2duwA13 TYR 41 HE2 -0.09 -0.02 -0.14 -0.04 6.85 6.55 2duwA13 HIS 42 H 0.25 0.17 0.07 -0.55 8.41 8.36 2duwA13 HIS 42 HA 0.01 0.15 0.77 -0.75 4.63 4.81 2duwA13 HIS 42 HB2 0.01 0.11 0.26 -0.04 3.26 3.61 2duwA13 HIS 42 HB3 0.01 -0.05 0.06 -0.04 3.20 3.18 2duwA13 HIS 42 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 2duwA13 HIS 42 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 2duwA13 VAL 43 H -0.04 0.25 0.20 -0.55 8.24 8.10 2duwA13 VAL 43 HA 0.04 0.24 0.94 -0.75 4.13 4.59 2duwA13 VAL 43 HB -0.03 0.03 0.05 -0.04 2.12 2.13 2duwA13 VAL 43 HG13 -0.01 -0.05 -0.09 -0.04 0.97 0.77 2duwA13 VAL 43 HG23 -0.02 0.07 -0.23 -0.04 0.95 0.73 2duwA13 ILE 44 H 0.04 0.24 0.19 -0.55 8.25 8.18 2duwA13 ILE 44 HA 0.04 0.25 0.93 -0.75 4.18 4.65 2duwA13 ILE 44 HB 0.03 -0.13 0.23 -0.04 1.89 1.97 2duwA13 ILE 44 HG12 0.05 0.09 -0.21 -0.04 1.49 1.38 2duwA13 ILE 44 HG13 0.06 0.07 -0.40 -0.04 1.21 0.90 2duwA13 ILE 44 HG23 0.03 0.03 -0.05 -0.04 0.93 0.90 2duwA13 ILE 44 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 2duwA13 PRO 45 HA 0.04 0.10 0.56 -0.51 4.44 4.62 2duwA13 PRO 45 HB2 -0.01 -0.04 -0.08 -0.04 2.28 2.12 2duwA13 PRO 45 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 2duwA13 PRO 45 HG2 0.01 0.06 -0.05 -0.04 2.03 2.01 2duwA13 PRO 45 HG3 -0.04 0.06 -0.03 -0.04 2.03 1.98 2duwA13 PRO 45 HD2 0.02 0.23 0.03 -0.04 3.68 3.93 2duwA13 PRO 45 HD3 -0.00 0.05 -0.27 -0.04 3.65 3.38 2duwA13 VAL 46 H 0.05 0.47 0.36 -0.55 8.24 8.57 2duwA13 VAL 46 HA 0.11 0.13 0.96 -0.75 4.13 4.57 2duwA13 VAL 46 HB 0.05 -0.08 0.13 -0.04 2.12 2.17 2duwA13 VAL 46 HG13 0.09 -0.06 -0.45 -0.04 0.97 0.51 2duwA13 VAL 46 HG23 0.05 0.10 -0.29 -0.04 0.95 0.77 2duwA13 SER 47 H 0.06 0.38 0.25 -0.55 8.46 8.61 2duwA13 SER 47 HA 0.04 0.19 0.82 -0.75 4.49 4.79 2duwA13 SER 47 HB2 0.03 0.02 -0.17 -0.04 3.95 3.79 2duwA13 SER 47 HB3 0.03 -0.30 -0.02 -0.04 3.93 3.59 2duwA13 PRO 48 HA 0.03 0.15 0.53 -0.51 4.44 4.64 2duwA13 PRO 48 HB2 0.02 0.06 0.07 -0.04 2.28 2.40 2duwA13 PRO 48 HB3 0.03 0.11 0.18 -0.04 2.02 2.29 2duwA13 PRO 48 HG2 0.03 0.02 0.03 -0.04 2.03 2.06 2duwA13 PRO 48 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2duwA13 PRO 48 HD2 0.03 0.00 0.25 -0.04 3.68 3.92 2duwA13 PRO 48 HD3 0.04 0.20 0.22 -0.04 3.65 4.06 2duwA13 LYS 49 H 0.02 -0.09 -0.49 -0.55 8.42 7.31 2duwA13 LYS 49 HA 0.01 0.30 0.83 -0.75 4.32 4.71 2duwA13 LYS 49 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.80 2duwA13 LYS 49 HB3 0.02 -0.06 -0.05 -0.04 1.79 1.66 2duwA13 LYS 49 HG2 0.02 -0.05 -0.07 -0.04 1.46 1.32 2duwA13 LYS 49 HG3 0.01 0.07 -0.04 -0.04 1.46 1.46 2duwA13 LYS 49 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 2duwA13 LYS 49 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 2duwA13 LYS 49 HE2 0.01 0.06 0.11 -0.04 2.99 3.12 2duwA13 LYS 49 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2duwA13 VAL 50 H 0.02 -0.08 -0.17 -0.55 8.24 7.46 2duwA13 VAL 50 HA -0.01 0.17 0.39 -0.75 4.13 3.93 2duwA13 VAL 50 HB -0.01 0.03 0.04 -0.04 2.12 2.14 2duwA13 VAL 50 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.88 2duwA13 VAL 50 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 2duwA13 ALA 51 H 0.00 0.07 -0.77 -0.55 8.40 7.17 2duwA13 ALA 51 HA -0.05 -0.11 0.03 -0.75 4.34 3.46 2duwA13 ALA 51 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 2duwA13 GLY 52 H -0.15 0.18 0.14 -0.55 8.43 8.06 2duwA13 GLY 52 HA2 -0.11 0.01 0.31 -0.51 4.01 3.72 2duwA13 GLY 52 HA3 -0.06 0.16 0.77 -0.51 4.01 4.38 2duwA13 LYS 53 H -0.08 0.37 0.23 -0.55 8.42 8.37 2duwA13 LYS 53 HA -0.04 0.20 0.86 -0.75 4.32 4.59 2duwA13 LYS 53 HB2 -0.03 -0.01 -0.00 -0.04 1.87 1.79 2duwA13 LYS 53 HB3 -0.02 -0.09 0.09 -0.04 1.79 1.73 2duwA13 LYS 53 HG2 -0.02 -0.00 -0.07 -0.04 1.46 1.33 2duwA13 LYS 53 HG3 -0.03 0.04 -0.69 -0.04 1.46 0.74 2duwA13 LYS 53 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 2duwA13 LYS 53 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.63 2duwA13 LYS 53 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2duwA13 LYS 53 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2duwA13 THR 54 H -0.02 0.19 0.15 -0.55 8.28 8.05 2duwA13 THR 54 HA -0.04 0.41 1.04 -0.75 4.39 5.06 2duwA13 THR 54 HB -0.02 -0.11 -0.09 -0.04 4.32 4.06 2duwA13 THR 54 HG23 -0.03 0.05 -0.22 -0.04 1.22 0.98 2duwA13 LEU 55 H -0.03 0.82 0.22 -0.55 8.37 8.83 2duwA13 LEU 55 HA -0.01 0.16 0.98 -0.75 4.35 4.73 2duwA13 LEU 55 HB2 -0.04 0.06 0.05 -0.04 1.64 1.68 2duwA13 LEU 55 HB3 -0.07 0.00 -0.00 -0.04 1.64 1.53 2duwA13 LEU 55 HG -0.01 -0.00 -0.17 -0.04 1.64 1.42 2duwA13 LEU 55 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.67 2duwA13 LEU 55 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2duwA13 LEU 56 H 0.00 0.24 0.10 -0.55 8.37 8.16 2duwA13 LEU 56 HA 0.00 0.06 0.30 -0.75 4.35 3.96 2duwA13 LEU 56 HB2 -0.04 0.21 -0.05 -0.04 1.64 1.71 2duwA13 LEU 56 HB3 -0.01 0.05 0.18 -0.04 1.64 1.82 2duwA13 LEU 56 HG 0.05 0.01 -0.00 -0.04 1.64 1.65 2duwA13 LEU 56 HD13 -0.11 0.02 -0.25 -0.04 0.93 0.55 2duwA13 LEU 56 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 2duwA13 GLY 57 H -0.02 -0.02 -0.64 -0.55 8.43 7.21 2duwA13 GLY 57 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.65 2duwA13 GLY 57 HA3 -0.03 0.23 0.71 -0.51 4.01 4.41 2duwA13 GLN 58 H -0.03 0.34 -0.35 -0.55 8.47 7.88 2duwA13 GLN 58 HA -0.02 0.18 0.83 -0.75 4.36 4.60 2duwA13 GLN 58 HB2 -0.03 0.06 0.16 -0.04 2.15 2.29 2duwA13 GLN 58 HB3 -0.00 0.06 0.01 -0.04 2.02 2.05 2duwA13 GLN 58 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.32 2duwA13 GLN 58 HG3 -0.05 0.04 -0.02 -0.04 2.39 2.33 2duwA13 GLN 58 HE21 -0.06 -0.01 -0.24 -0.04 6.97 6.63 2duwA13 GLN 58 HE22 -0.04 0.14 -0.04 -0.04 7.69 7.71 2duwA13 GLN 59 H 0.02 0.18 0.20 -0.55 8.47 8.32 2duwA13 GLN 59 HA -0.07 0.07 0.63 -0.75 4.36 4.24 2duwA13 GLN 59 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.24 2duwA13 GLN 59 HB3 0.10 -0.02 0.20 -0.04 2.02 2.26 2duwA13 GLN 59 HG2 -0.14 -0.04 0.03 -0.04 2.40 2.20 2duwA13 GLN 59 HG3 -0.42 0.24 -0.06 -0.04 2.39 2.10 2duwA13 GLN 59 HE21 -0.16 0.10 0.11 -0.04 6.97 6.97 2duwA13 GLN 59 HE22 -0.09 -0.05 -0.08 -0.04 7.69 7.43 2duwA13 GLY 60 H -0.11 0.69 0.48 -0.55 8.43 8.94 2duwA13 GLY 60 HA2 0.00 0.12 0.44 -0.51 4.01 4.06 2duwA13 GLY 60 HA3 -0.07 0.15 0.35 -0.51 4.01 3.93 2duwA13 TYR 61 H 0.07 0.06 0.11 -0.55 8.29 7.98 2duwA13 TYR 61 HA 0.00 0.09 0.65 -0.75 4.56 4.55 2duwA13 TYR 61 HB2 0.00 0.06 -0.07 -0.04 3.06 3.02 2duwA13 TYR 61 HB3 0.01 -0.03 -0.08 -0.04 2.98 2.83 2duwA13 TYR 61 HD2 0.00 0.01 -0.16 -0.04 7.15 6.96 2duwA13 TYR 61 HE2 0.00 0.05 -0.05 -0.04 6.85 6.81 2duwA13 ALA 62 H 0.12 0.23 0.11 -0.55 8.40 8.31 2duwA13 ALA 62 HA 0.05 0.16 0.35 -0.75 4.34 4.15 2duwA13 ALA 62 HB3 0.05 0.04 0.07 -0.04 1.41 1.52 2duwA13 THR 63 H 0.13 0.16 -0.24 -0.55 8.28 7.79 2duwA13 THR 63 HA 0.04 0.12 0.41 -0.75 4.39 4.21 2duwA13 THR 63 HB 0.03 0.20 -0.12 -0.04 4.32 4.38 2duwA13 THR 63 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.97 2duwA13 LEU 64 H 0.00 0.20 0.08 -0.55 8.37 8.11 2duwA13 LEU 64 HA -0.08 0.13 0.41 -0.75 4.35 4.06 2duwA13 LEU 64 HB2 -0.04 0.12 0.05 -0.04 1.64 1.73 2duwA13 LEU 64 HB3 -0.02 -0.00 0.07 -0.04 1.64 1.65 2duwA13 LEU 64 HG -0.02 -0.06 -0.02 -0.04 1.64 1.50 2duwA13 LEU 64 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 2duwA13 LEU 64 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2duwA13 ALA 65 H -0.02 -0.06 -0.54 -0.55 8.40 7.24 2duwA13 ALA 65 HA -0.04 0.29 0.60 -0.75 4.34 4.43 2duwA13 ALA 65 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 2duwA13 ASP 66 H -0.06 0.21 -0.54 -0.55 8.40 7.47 2duwA13 ASP 66 HA 0.02 0.22 0.84 -0.75 4.63 4.95 2duwA13 ASP 66 HB2 0.08 -0.07 -0.06 -0.04 2.71 2.62 2duwA13 ASP 66 HB3 0.16 0.02 0.08 -0.04 2.70 2.93 2duwA13 VAL 67 H -0.28 0.02 -0.09 -0.55 8.24 7.34 2duwA13 VAL 67 HA -0.62 0.11 0.64 -0.75 4.13 3.51 2duwA13 VAL 67 HB -1.55 -0.06 0.04 -0.04 2.12 0.50 2duwA13 VAL 67 HG13 -0.26 0.04 0.08 -0.04 0.97 0.79 2duwA13 VAL 67 HG23 -0.35 -0.03 -0.07 -0.04 0.95 0.46 2duwA13 PRO 68 HA -0.03 0.11 0.37 -0.51 4.44 4.37 2duwA13 PRO 68 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2duwA13 PRO 68 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2duwA13 PRO 68 HG2 0.03 -0.05 0.13 -0.04 2.03 2.09 2duwA13 PRO 68 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 2duwA13 PRO 68 HD2 -0.05 0.05 0.25 -0.04 3.68 3.89 2duwA13 PRO 68 HD3 0.07 0.24 0.26 -0.04 3.65 4.18 2duwA13 GLU 69 H -0.05 0.03 -0.06 -0.55 8.60 7.97 2duwA13 GLU 69 HA -0.02 0.04 0.39 -0.75 4.29 3.95 2duwA13 GLU 69 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 2duwA13 GLU 69 HB3 -0.03 -0.03 -0.04 -0.04 1.99 1.85 2duwA13 GLU 69 HG2 0.00 0.05 -0.31 -0.04 2.34 2.04 2duwA13 GLU 69 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 2duwA13 LYS 70 H -0.02 0.10 0.12 -0.55 8.42 8.07 2duwA13 LYS 70 HA -0.04 0.18 0.78 -0.75 4.32 4.49 2duwA13 LYS 70 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.80 2duwA13 LYS 70 HB3 -0.02 0.10 -0.03 -0.04 1.79 1.81 2duwA13 LYS 70 HG2 -0.03 0.11 -0.09 -0.04 1.46 1.41 2duwA13 LYS 70 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 2duwA13 LYS 70 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2duwA13 LYS 70 HD3 -0.02 0.08 -0.01 -0.04 1.68 1.69 2duwA13 LYS 70 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.97 2duwA13 LYS 70 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2duwA13 VAL 71 H -0.02 0.18 0.05 -0.55 8.24 7.89 2duwA13 VAL 71 HA 0.00 0.06 0.43 -0.75 4.13 3.87 2duwA13 VAL 71 HB -0.01 0.06 -0.06 -0.04 2.12 2.08 2duwA13 VAL 71 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 2duwA13 VAL 71 HG23 0.02 -0.07 -0.31 -0.04 0.95 0.54 2duwA13 ASP 72 H 0.00 0.08 0.07 -0.55 8.40 8.00 2duwA13 ASP 72 HA 0.00 0.21 0.71 -0.75 4.63 4.80 2duwA13 ASP 72 HB2 -0.01 -0.09 0.05 -0.04 2.71 2.62 2duwA13 ASP 72 HB3 -0.00 0.10 -0.02 -0.04 2.70 2.73 2duwA13 MET 73 H 0.01 0.08 -0.02 -0.55 8.47 7.99 2duwA13 MET 73 HA 0.04 0.08 0.80 -0.75 4.52 4.69 2duwA13 MET 73 HB2 -0.01 0.05 -0.14 -0.04 2.15 2.02 2duwA13 MET 73 HB3 -0.02 0.20 0.23 -0.04 2.03 2.41 2duwA13 MET 73 HG2 -0.03 -0.08 -0.25 -0.04 2.63 2.24 2duwA13 MET 73 HG3 0.10 -0.04 -0.11 -0.04 2.56 2.46 2duwA13 MET 73 HE3 -0.49 -0.01 -0.08 -0.04 2.10 1.47 2duwA13 VAL 74 H 0.06 0.47 0.05 -0.55 8.24 8.26 2duwA13 VAL 74 HA 0.04 0.06 0.95 -0.75 4.13 4.43 2duwA13 VAL 74 HB 0.02 0.09 0.25 -0.04 2.12 2.44 2duwA13 VAL 74 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 2duwA13 VAL 74 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2duwA13 ASP 75 H 0.07 0.55 0.38 -0.55 8.40 8.85 2duwA13 ASP 75 HA 0.01 0.18 1.03 -0.75 4.63 5.10 2duwA13 ASP 75 HB2 0.27 0.06 0.10 -0.04 2.71 3.09 2duwA13 ASP 75 HB3 -0.33 -0.03 -0.02 -0.04 2.70 2.28 2duwA13 VAL 76 H -0.30 0.69 0.31 -0.55 8.24 8.39 2duwA13 VAL 76 HA -0.07 0.07 1.06 -0.75 4.13 4.43 2duwA13 VAL 76 HB -0.10 0.01 0.24 -0.04 2.12 2.23 2duwA13 VAL 76 HG13 -0.00 -0.05 -0.06 -0.04 0.97 0.82 2duwA13 VAL 76 HG23 -0.03 0.03 -0.23 -0.04 0.95 0.67 2duwA13 PHE 77 H 0.14 0.16 0.19 -0.55 8.34 8.28 2duwA13 PHE 77 HA 0.05 0.19 0.83 -0.75 4.62 4.95 2duwA13 PHE 77 HB2 0.04 0.02 -0.05 -0.04 3.15 3.13 2duwA13 PHE 77 HB3 0.05 0.01 -0.06 -0.04 3.06 3.01 2duwA13 PHE 77 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 2duwA13 PHE 77 HE2 0.06 0.01 -0.11 -0.04 7.38 7.31 2duwA13 PHE 77 HZ 0.05 0.04 -0.11 -0.04 7.32 7.26 2duwA13 ARG 78 H 0.12 -0.02 0.15 -0.55 8.46 8.16 2duwA13 ARG 78 HA 0.10 0.09 0.44 -0.75 4.34 4.23 2duwA13 ARG 78 HB2 0.06 -0.12 0.17 -0.04 1.90 1.97 2duwA13 ARG 78 HB3 0.06 0.01 0.04 -0.04 1.80 1.87 2duwA13 ARG 78 HG2 0.08 0.01 0.16 -0.04 1.67 1.88 2duwA13 ARG 78 HG3 0.10 0.08 0.26 -0.04 1.67 2.08 2duwA13 ARG 78 HD2 0.06 0.00 -0.26 -0.04 3.22 2.99 2duwA13 ARG 78 HD3 0.06 -0.06 0.02 -0.04 3.22 3.19 2duwA13 ASN 79 H 0.05 0.16 -0.02 -0.55 8.53 8.17 2duwA13 ASN 79 HA 0.04 0.21 0.32 -0.75 4.76 4.58 2duwA13 ASN 79 HB2 0.04 0.27 -0.33 -0.04 2.88 2.82 2duwA13 ASN 79 HB3 0.04 -0.22 -0.08 -0.04 2.79 2.49 2duwA13 ASN 79 HD21 0.04 0.27 0.22 -0.04 7.03 7.51 2duwA13 ASN 79 HD22 0.03 0.02 0.11 -0.04 7.74 7.85 2duwA13 SER 80 H 0.03 0.27 0.15 -0.55 8.46 8.35 2duwA13 SER 80 HA 0.02 0.12 0.48 -0.75 4.49 4.35 2duwA13 SER 80 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 2duwA13 SER 80 HB3 0.01 0.07 0.10 -0.04 3.93 4.08 2duwA13 GLU 81 H 0.02 0.18 0.04 -0.55 8.60 8.30 2duwA13 GLU 81 HA 0.04 0.09 0.38 -0.75 4.29 4.04 2duwA13 GLU 81 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 2duwA13 GLU 81 HB3 0.01 0.08 0.04 -0.04 1.99 2.09 2duwA13 GLU 81 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 2duwA13 GLU 81 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.36 2duwA13 ALA 82 H 0.05 0.00 -0.76 -0.55 8.40 7.15 2duwA13 ALA 82 HA 0.08 0.12 0.42 -0.75 4.34 4.21 2duwA13 ALA 82 HB3 0.05 0.04 0.00 -0.04 1.41 1.47 2duwA13 ALA 83 H 0.06 0.38 -0.21 -0.55 8.40 8.09 2duwA13 ALA 83 HA 0.02 0.04 0.35 -0.75 4.34 4.00 2duwA13 ALA 83 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2duwA13 TRP 84 H 0.24 0.25 -0.47 -0.55 7.97 7.44 2duwA13 TRP 84 HA -0.01 0.07 0.44 -0.75 4.62 4.37 2duwA13 TRP 84 HB2 -0.01 -0.11 0.03 -0.04 3.23 3.10 2duwA13 TRP 84 HB3 -0.01 0.18 0.14 -0.04 3.23 3.50 2duwA13 TRP 84 HD1 -0.00 0.01 -0.23 -0.04 7.22 6.96 2duwA13 TRP 84 HE1 -0.00 0.05 -0.07 -0.04 10.20 10.13 2duwA13 TRP 84 HE3 -0.01 -0.20 -0.44 -0.04 7.59 6.89 2duwA13 TRP 84 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.41 2duwA13 TRP 84 HZ3 -0.01 0.12 -0.05 -0.04 7.13 7.14 2duwA13 TRP 84 HH2 -0.01 0.05 -0.02 -0.04 7.19 7.16 2duwA13 GLY 85 H 0.28 0.26 -0.02 -0.55 8.43 8.41 2duwA13 GLY 85 HA2 0.10 0.08 0.41 -0.51 4.01 4.08 2duwA13 GLY 85 HA3 0.13 0.05 0.33 -0.51 4.01 4.00 2duwA13 VAL 86 H 0.04 0.57 -0.28 -0.55 8.24 8.02 2duwA13 VAL 86 HA -0.01 0.07 0.54 -0.75 4.13 3.98 2duwA13 VAL 86 HB 0.00 0.04 0.02 -0.04 2.12 2.14 2duwA13 VAL 86 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.83 2duwA13 VAL 86 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 2duwA13 ALA 87 H -0.08 0.45 -0.17 -0.55 8.40 8.05 2duwA13 ALA 87 HA -0.09 0.01 0.39 -0.75 4.34 3.91 2duwA13 ALA 87 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 2duwA13 GLN 88 H -0.32 0.52 -0.11 -0.55 8.47 8.02 2duwA13 GLN 88 HA -0.25 0.09 0.33 -0.75 4.36 3.78 2duwA13 GLN 88 HB2 -0.19 0.01 -0.02 -0.04 2.15 1.92 2duwA13 GLN 88 HB3 -0.51 -0.01 0.07 -0.04 2.02 1.54 2duwA13 GLN 88 HG2 -0.22 0.08 0.11 -0.04 2.40 2.34 2duwA13 GLN 88 HG3 -0.10 0.03 -0.00 -0.04 2.39 2.28 2duwA13 GLN 88 HE21 0.10 -0.04 -0.00 -0.04 6.97 6.99 2duwA13 GLN 88 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 2duwA13 GLU 89 H -0.10 0.26 -0.39 -0.55 8.60 7.82 2duwA13 GLU 89 HA -0.05 0.06 0.40 -0.75 4.29 3.95 2duwA13 GLU 89 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 2duwA13 GLU 89 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 2duwA13 GLU 89 HG2 -0.03 0.05 0.13 -0.04 2.34 2.45 2duwA13 GLU 89 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 2duwA13 ALA 90 H -0.06 0.55 -0.13 -0.55 8.40 8.21 2duwA13 ALA 90 HA -0.03 0.03 0.39 -0.75 4.34 3.97 2duwA13 ALA 90 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 2duwA13 ILE 91 H -0.08 0.66 -0.10 -0.55 8.25 8.19 2duwA13 ILE 91 HA -0.05 -0.03 0.38 -0.75 4.18 3.73 2duwA13 ILE 91 HB -0.10 0.08 0.05 -0.04 1.89 1.88 2duwA13 ILE 91 HG12 -0.07 -0.05 -0.01 -0.04 1.49 1.32 2duwA13 ILE 91 HG13 -0.08 -0.02 0.03 -0.04 1.21 1.10 2duwA13 ILE 91 HG23 -0.06 0.01 -0.04 -0.04 0.93 0.80 2duwA13 ILE 91 HD13 -0.15 -0.01 -0.22 -0.04 0.88 0.46 2duwA13 ALA 92 H -0.06 0.26 -0.57 -0.55 8.40 7.49 2duwA13 ALA 92 HA -0.04 0.03 0.43 -0.75 4.34 4.01 2duwA13 ALA 92 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 2duwA13 ILE 93 H -0.03 0.40 -0.02 -0.55 8.25 8.04 2duwA13 ILE 93 HA -0.02 0.04 0.47 -0.75 4.18 3.91 2duwA13 ILE 93 HB -0.03 0.04 0.02 -0.04 1.89 1.87 2duwA13 ILE 93 HG12 -0.03 0.06 0.18 -0.04 1.49 1.66 2duwA13 ILE 93 HG13 -0.03 0.08 -0.26 -0.04 1.21 0.96 2duwA13 ILE 93 HG23 -0.03 -0.04 -0.05 -0.04 0.93 0.77 2duwA13 ILE 93 HD13 -0.03 -0.05 -0.11 -0.04 0.88 0.64 2duwA13 GLY 94 H -0.03 0.20 -0.35 -0.55 8.43 7.71 2duwA13 GLY 94 HA2 -0.02 0.06 0.25 -0.51 4.01 3.78 2duwA13 GLY 94 HA3 -0.02 0.15 0.91 -0.51 4.01 4.55 2duwA13 ALA 95 H -0.03 0.24 0.04 -0.55 8.40 8.10 2duwA13 ALA 95 HA -0.01 0.08 0.29 -0.75 4.34 3.95 2duwA13 ALA 95 HB3 -0.02 -0.07 -0.09 -0.04 1.41 1.19 2duwA13 LYS 96 H 0.00 -0.06 0.12 -0.55 8.42 7.93 2duwA13 LYS 96 HA 0.00 0.21 0.86 -0.75 4.32 4.64 2duwA13 LYS 96 HB2 0.01 0.06 0.17 -0.04 1.87 2.06 2duwA13 LYS 96 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 2duwA13 LYS 96 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 2duwA13 LYS 96 HG3 -0.01 0.11 -0.31 -0.04 1.46 1.22 2duwA13 LYS 96 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.61 2duwA13 LYS 96 HD3 -0.00 0.00 0.01 -0.04 1.68 1.64 2duwA13 LYS 96 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2duwA13 LYS 96 HE3 0.00 -0.00 0.05 -0.04 2.99 3.01 2duwA13 THR 97 H 0.03 0.03 0.22 -0.55 8.28 8.00 2duwA13 THR 97 HA 0.06 0.20 0.94 -0.75 4.39 4.84 2duwA13 THR 97 HB 0.10 -0.17 0.13 -0.04 4.32 4.34 2duwA13 THR 97 HG23 0.20 0.02 0.13 -0.04 1.22 1.53 2duwA13 LEU 98 H 0.11 0.62 0.35 -0.55 8.37 8.90 2duwA13 LEU 98 HA 0.08 0.26 1.00 -0.75 4.35 4.93 2duwA13 LEU 98 HB2 -0.00 0.01 -0.24 -0.04 1.64 1.37 2duwA13 LEU 98 HB3 -0.02 -0.11 0.07 -0.04 1.64 1.54 2duwA13 LEU 98 HG -0.01 0.03 -0.09 -0.04 1.64 1.53 2duwA13 LEU 98 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.83 2duwA13 LEU 98 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.65 2duwA13 TRP 99 H 0.14 0.63 0.43 -0.55 7.97 8.63 2duwA13 TRP 99 HA -0.06 0.38 1.14 -0.75 4.62 5.32 2duwA13 TRP 99 HB2 -0.05 -0.02 -0.11 -0.04 3.23 3.02 2duwA13 TRP 99 HB3 -0.13 -0.13 0.09 -0.04 3.23 3.02 2duwA13 TRP 99 HD1 -0.07 0.09 0.10 -0.04 7.22 7.29 2duwA13 TRP 99 HE1 0.00 -0.25 -0.72 -0.04 10.20 9.19 2duwA13 TRP 99 HE3 -0.01 0.00 -0.13 -0.04 7.59 7.41 2duwA13 TRP 99 HZ2 0.01 -0.06 -0.16 -0.04 7.44 7.19 2duwA13 TRP 99 HZ3 -0.00 -0.02 -0.04 -0.04 7.13 7.03 2duwA13 TRP 99 HH2 0.01 -0.01 -0.07 -0.04 7.19 7.08 2duwA13 LEU 100 H -0.43 0.50 0.38 -0.55 8.37 8.27 2duwA13 LEU 100 HA -0.13 0.23 1.06 -0.75 4.35 4.75 2duwA13 LEU 100 HB2 -0.16 -0.08 0.20 -0.04 1.64 1.55 2duwA13 LEU 100 HB3 -0.08 -0.15 0.23 -0.04 1.64 1.59 2duwA13 LEU 100 HG -0.16 0.10 -0.26 -0.04 1.64 1.29 2duwA13 LEU 100 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 2duwA13 LEU 100 HD23 -0.06 0.04 -0.20 -0.04 0.89 0.62 2duwA13 GLN 101 H -0.06 0.03 0.18 -0.55 8.47 8.08 2duwA13 GLN 101 HA 0.07 0.15 0.65 -0.75 4.36 4.47 2duwA13 GLN 101 HB2 0.01 -0.11 0.10 -0.04 2.15 2.11 2duwA13 GLN 101 HB3 0.05 0.10 -0.05 -0.04 2.02 2.09 2duwA13 GLN 101 HG2 0.06 0.11 0.07 -0.04 2.40 2.60 2duwA13 GLN 101 HG3 0.10 0.02 0.00 -0.04 2.39 2.47 2duwA13 GLN 101 HE21 0.13 0.01 0.02 -0.04 6.97 7.09 2duwA13 GLN 101 HE22 0.11 0.01 0.01 -0.04 7.69 7.78 2duwA13 LEU 102 H 0.09 0.15 0.02 -0.55 8.37 8.08 2duwA13 LEU 102 HA 0.01 -0.06 0.12 -0.75 4.35 3.66 2duwA13 LEU 102 HB2 0.09 -0.11 -0.09 -0.04 1.64 1.49 2duwA13 LEU 102 HB3 0.06 0.02 0.06 -0.04 1.64 1.74 2duwA13 LEU 102 HG 0.02 0.06 -0.24 -0.04 1.64 1.44 2duwA13 LEU 102 HD13 0.05 0.04 -0.02 -0.04 0.93 0.97 2duwA13 LEU 102 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 2duwA13 GLY 103 H -0.01 0.17 0.11 -0.55 8.43 8.16 2duwA13 GLY 103 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 2duwA13 GLY 103 HA3 0.01 0.20 0.72 -0.51 4.01 4.42 2duwA13 VAL 104 H -0.01 0.23 -0.42 -0.55 8.24 7.48 2duwA13 VAL 104 HA -0.01 0.18 0.77 -0.75 4.13 4.32 2duwA13 VAL 104 HB -0.02 -0.00 0.03 -0.04 2.12 2.09 2duwA13 VAL 104 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2duwA13 VAL 104 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 2duwA13 ILE 105 H -0.02 0.23 0.14 -0.55 8.25 8.06 2duwA13 ILE 105 HA -0.04 0.12 0.89 -0.75 4.18 4.39 2duwA13 ILE 105 HB -0.02 0.02 0.12 -0.04 1.89 1.97 2duwA13 ILE 105 HG12 -0.04 0.05 -0.14 -0.04 1.49 1.32 2duwA13 ILE 105 HG13 -0.03 -0.05 -0.69 -0.04 1.21 0.40 2duwA13 ILE 105 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2duwA13 ILE 105 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.79 2duwA13 ASN 106 H -0.03 0.24 0.01 -0.55 8.53 8.21 2duwA13 ASN 106 HA 0.01 0.22 1.00 -0.75 4.76 5.23 2duwA13 ASN 106 HB2 0.00 0.07 0.08 -0.04 2.88 2.99 2duwA13 ASN 106 HB3 0.06 -0.21 0.08 -0.04 2.79 2.68 2duwA13 ASN 106 HD21 0.11 -0.10 -0.02 -0.04 7.03 6.98 2duwA13 ASN 106 HD22 0.05 -0.04 -0.28 -0.04 7.74 7.43 2duwA13 GLU 107 H 0.01 0.31 0.05 -0.55 8.60 8.42 2duwA13 GLU 107 HA 0.01 0.14 0.42 -0.75 4.29 4.11 2duwA13 GLU 107 HB2 0.00 0.05 0.09 -0.04 2.09 2.20 2duwA13 GLU 107 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 2duwA13 GLU 107 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 2duwA13 GLU 107 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2duwA13 GLN 108 H 0.06 0.06 -0.13 -0.55 8.47 7.92 2duwA13 GLN 108 HA 0.20 0.18 0.45 -0.75 4.36 4.44 2duwA13 GLN 108 HB2 0.01 -0.05 0.11 -0.04 2.15 2.18 2duwA13 GLN 108 HB3 0.24 0.05 -0.07 -0.04 2.02 2.20 2duwA13 GLN 108 HG2 0.03 0.06 0.04 -0.04 2.40 2.49 2duwA13 GLN 108 HG3 -0.11 0.02 0.02 -0.04 2.39 2.27 2duwA13 GLN 108 HE21 -0.35 0.03 -0.01 -0.04 6.97 6.61 2duwA13 GLN 108 HE22 -0.81 0.03 -0.01 -0.04 7.69 6.86 2duwA13 ALA 109 H 0.21 0.01 -0.22 -0.55 8.40 7.85 2duwA13 ALA 109 HA 0.16 0.14 0.36 -0.75 4.34 4.24 2duwA13 ALA 109 HB3 0.11 0.03 -0.14 -0.04 1.41 1.36 2duwA13 ALA 110 H 0.06 0.22 -0.50 -0.55 8.40 7.63 2duwA13 ALA 110 HA -0.03 0.06 0.41 -0.75 4.34 4.03 2duwA13 ALA 110 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2duwA13 VAL 111 H 0.05 0.50 -0.04 -0.55 8.24 8.20 2duwA13 VAL 111 HA 0.00 0.08 0.49 -0.75 4.13 3.95 2duwA13 VAL 111 HB 0.04 0.05 0.16 -0.04 2.12 2.33 2duwA13 VAL 111 HG13 0.12 0.02 -0.03 -0.04 0.97 1.04 2duwA13 VAL 111 HG23 0.02 0.00 0.02 -0.04 0.95 0.96 2duwA13 LEU 112 H 0.04 0.35 -0.32 -0.55 8.37 7.89 2duwA13 LEU 112 HA -0.12 0.05 0.32 -0.75 4.35 3.84 2duwA13 LEU 112 HB2 -0.55 0.01 0.08 -0.04 1.64 1.14 2duwA13 LEU 112 HB3 -0.24 0.02 0.06 -0.04 1.64 1.44 2duwA13 LEU 112 HG -0.37 0.05 -0.36 -0.04 1.64 0.92 2duwA13 LEU 112 HD13 -0.53 0.00 0.02 -0.04 0.93 0.38 2duwA13 LEU 112 HD23 -1.19 -0.06 -0.00 -0.04 0.89 -0.40 2duwA13 ALA 113 H -0.07 0.23 -0.74 -0.55 8.40 7.28 2duwA13 ALA 113 HA -0.09 0.11 0.57 -0.75 4.34 4.18 2duwA13 ALA 113 HB3 -0.06 0.07 -0.08 -0.04 1.41 1.30 2duwA13 ARG 114 H -0.04 0.22 -0.06 -0.55 8.46 8.03 2duwA13 ARG 114 HA -0.02 0.13 0.41 -0.75 4.34 4.11 2duwA13 ARG 114 HB2 -0.01 -0.01 0.24 -0.04 1.90 2.08 2duwA13 ARG 114 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.73 2duwA13 ARG 114 HG2 -0.02 0.03 0.06 -0.04 1.67 1.70 2duwA13 ARG 114 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.57 2duwA13 ARG 114 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2duwA13 ARG 114 HD3 -0.01 0.00 0.02 -0.04 3.22 3.20 2duwA13 GLU 115 H -0.03 0.45 -0.28 -0.55 8.60 8.20 2duwA13 GLU 115 HA -0.01 0.02 0.32 -0.75 4.29 3.86 2duwA13 GLU 115 HB2 -0.05 0.12 -0.01 -0.04 2.09 2.11 2duwA13 GLU 115 HB3 -0.03 -0.00 -0.03 -0.04 1.99 1.90 2duwA13 GLU 115 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 2duwA13 GLU 115 HG3 -0.00 -0.05 -0.03 -0.04 2.34 2.21 2duwA13 ALA 116 H -0.04 0.17 -0.68 -0.55 8.40 7.30 2duwA13 ALA 116 HA -0.03 0.17 0.83 -0.75 4.34 4.56 2duwA13 ALA 116 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.34 2duwA13 GLY 117 H -0.03 0.25 0.03 -0.55 8.43 8.14 2duwA13 GLY 117 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.82 2duwA13 GLY 117 HA3 -0.01 0.17 0.84 -0.51 4.01 4.50 2duwA13 LEU 118 H -0.03 0.09 -0.14 -0.55 8.37 7.75 2duwA13 LEU 118 HA -0.01 0.14 0.23 -0.75 4.35 3.95 2duwA13 LEU 118 HB2 -0.04 0.04 -0.00 -0.04 1.64 1.60 2duwA13 LEU 118 HB3 -0.03 -0.13 -0.23 -0.04 1.64 1.21 2duwA13 LEU 118 HG -0.01 -0.01 -0.44 -0.04 1.64 1.15 2duwA13 LEU 118 HD13 -0.02 0.01 -0.48 -0.04 0.93 0.40 2duwA13 LEU 118 HD23 -0.03 -0.03 -0.28 -0.04 0.89 0.52 2duwA13 SER 119 H 0.01 0.35 0.10 -0.55 8.46 8.38 2duwA13 SER 119 HA -0.00 0.14 0.71 -0.75 4.49 4.58 2duwA13 SER 119 HB2 0.03 0.10 0.18 -0.04 3.95 4.21 2duwA13 SER 119 HB3 0.05 -0.03 0.37 -0.04 3.93 4.28 2duwA13 VAL 120 H -0.03 0.29 0.15 -0.55 8.24 8.10 2duwA13 VAL 120 HA -0.06 0.09 0.75 -0.75 4.13 4.16 2duwA13 VAL 120 HB -0.05 0.03 -0.00 -0.04 2.12 2.06 2duwA13 VAL 120 HG13 -0.05 0.01 0.12 -0.04 0.97 1.00 2duwA13 VAL 120 HG23 -0.09 -0.03 -0.16 -0.04 0.95 0.64 2duwA13 VAL 121 H -0.20 0.38 0.15 -0.55 8.24 8.02 2duwA13 VAL 121 HA -0.34 0.11 0.87 -0.75 4.13 4.02 2duwA13 VAL 121 HB -1.33 0.05 0.26 -0.04 2.12 1.06 2duwA13 VAL 121 HG13 -1.09 -0.01 -0.06 -0.04 0.97 -0.23 2duwA13 VAL 121 HG23 -0.12 0.05 -0.24 -0.04 0.95 0.59 2duwA13 MET 122 H -0.28 0.18 0.06 -0.55 8.47 7.89 2duwA13 MET 122 HA -0.33 0.09 0.90 -0.75 4.52 4.43 2duwA13 MET 122 HB2 -0.12 -0.04 0.17 -0.04 2.15 2.12 2duwA13 MET 122 HB3 -0.14 -0.01 -0.03 -0.04 2.03 1.81 2duwA13 MET 122 HG2 -0.14 0.07 -0.08 -0.04 2.63 2.44 2duwA13 MET 122 HG3 -0.09 0.12 0.01 -0.04 2.56 2.56 2duwA13 MET 122 HE3 -0.06 0.04 -0.07 -0.04 2.10 1.96 2duwA13 ASP 123 H -0.13 0.25 0.20 -0.55 8.40 8.18 2duwA13 ASP 123 HA -0.06 -0.17 0.49 -0.75 4.63 4.14 2duwA13 ASP 123 HB2 -0.07 0.04 -0.09 -0.04 2.71 2.55 2duwA13 ASP 123 HB3 -0.09 0.18 0.01 -0.04 2.70 2.76 2duwA13 ARG 124 H -0.16 0.17 -0.61 -0.55 8.46 7.32 2duwA13 ARG 124 HA 0.07 0.07 0.62 -0.75 4.34 4.35 2duwA13 ARG 124 HB2 -0.23 0.19 -0.42 -0.04 1.90 1.40 2duwA13 ARG 124 HB3 -0.30 0.00 -0.18 -0.04 1.80 1.27 2duwA13 ARG 124 HG2 0.38 0.01 -0.10 -0.04 1.67 1.92 2duwA13 ARG 124 HG3 0.35 -0.09 -0.05 -0.04 1.67 1.84 2duwA13 ARG 124 HD2 0.08 -0.03 0.12 -0.04 3.22 3.35 2duwA13 ARG 124 HD3 0.00 0.09 -0.01 -0.04 3.22 3.27 2duwA13 CYS 125 H 0.22 0.23 0.11 -0.55 8.50 8.51 2duwA13 CYS 125 HA 0.43 0.38 0.96 -0.75 4.58 5.60 2duwA13 CYS 125 HB2 0.15 -0.18 0.00 -0.04 2.97 2.90 2duwA13 CYS 125 HB3 0.11 -0.04 0.14 -0.04 2.97 3.14 2duwA13 PRO 126 HA -0.01 0.08 0.42 -0.51 4.44 4.42 2duwA13 PRO 126 HB2 -0.05 0.10 -0.03 -0.04 2.28 2.26 2duwA13 PRO 126 HB3 -0.32 0.09 0.05 -0.04 2.02 1.80 2duwA13 PRO 126 HG2 0.15 0.04 -0.01 -0.04 2.03 2.17 2duwA13 PRO 126 HG3 -0.15 0.10 0.00 -0.04 2.03 1.94 2duwA13 PRO 126 HD2 0.29 0.08 0.23 -0.04 3.68 4.24 2duwA13 PRO 126 HD3 -0.05 0.25 0.10 -0.04 3.65 3.91 2duwA13 ALA 127 H 0.03 0.05 -0.37 -0.55 8.40 7.55 2duwA13 ALA 127 HA -0.79 0.17 0.36 -0.75 4.34 3.33 2duwA13 ALA 127 HB3 -0.29 0.01 -0.00 -0.04 1.41 1.09 2duwA13 ILE 128 H -0.02 0.06 -0.17 -0.55 8.25 7.56 2duwA13 ILE 128 HA -0.03 0.26 0.70 -0.75 4.18 4.35 2duwA13 ILE 128 HB 0.02 -0.02 0.00 -0.04 1.89 1.86 2duwA13 ILE 128 HG12 -0.04 0.10 -0.11 -0.04 1.49 1.40 2duwA13 ILE 128 HG13 -0.03 -0.15 -0.08 -0.04 1.21 0.90 2duwA13 ILE 128 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 2duwA13 ILE 128 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 2duwA13 GLU 129 H 0.04 0.13 -0.12 -0.55 8.60 8.10 2duwA13 GLU 129 HA 0.05 0.10 0.47 -0.75 4.29 4.16 2duwA13 GLU 129 HB2 0.12 0.10 0.08 -0.04 2.09 2.35 2duwA13 GLU 129 HB3 0.05 -0.05 0.06 -0.04 1.99 2.01 2duwA13 GLU 129 HG2 0.06 0.01 -0.09 -0.04 2.34 2.28 2duwA13 GLU 129 HG3 0.10 0.00 -0.00 -0.04 2.34 2.41 2duwA13 LEU 130 H 0.03 0.42 -0.12 -0.55 8.37 8.15 2duwA13 LEU 130 HA 0.04 0.02 0.38 -0.75 4.35 4.03 2duwA13 LEU 130 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 2duwA13 LEU 130 HB3 0.13 0.26 0.13 -0.04 1.64 2.12 2duwA13 LEU 130 HG 0.11 0.01 -0.31 -0.04 1.64 1.42 2duwA13 LEU 130 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.88 2duwA13 LEU 130 HD23 0.13 0.02 -0.07 -0.04 0.89 0.93 2duwA13 PRO 131 HA 0.05 -0.22 0.43 -0.51 4.44 4.19 2duwA13 PRO 131 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2duwA13 PRO 131 HB3 0.05 0.22 -0.03 -0.04 2.02 2.21 2duwA13 PRO 131 HG2 0.01 0.13 -0.07 -0.04 2.03 2.06 2duwA13 PRO 131 HG3 -0.00 0.17 0.07 -0.04 2.03 2.23 2duwA13 PRO 131 HD2 0.03 -0.23 -0.81 -0.04 3.68 2.63 2duwA13 PRO 131 HD3 0.08 0.20 -0.01 -0.04 3.65 3.87 2duwA13 ARG 132 H 0.04 0.22 -1.05 -0.55 8.46 7.11 2duwA13 ARG 132 HA 0.02 0.08 0.56 -0.75 4.34 4.26 2duwA13 ARG 132 HB2 0.03 -0.09 0.10 -0.04 1.90 1.91 2duwA13 ARG 132 HB3 0.04 0.10 0.30 -0.04 1.80 2.20 2duwA13 ARG 132 HG2 0.04 0.10 0.02 -0.04 1.67 1.79 2duwA13 ARG 132 HG3 0.03 -0.05 -0.30 -0.04 1.67 1.32 2duwA13 ARG 132 HD2 0.06 -0.11 0.08 -0.04 3.22 3.20 2duwA13 ARG 132 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.16 2duwA13 LEU 133 H 0.04 0.27 0.04 -0.55 8.37 8.17 2duwA13 LEU 133 HA 0.03 0.21 0.91 -0.75 4.35 4.74 2duwA13 LEU 133 HB2 0.03 0.01 0.09 -0.04 1.64 1.74 2duwA13 LEU 133 HB3 0.03 0.02 -0.04 -0.04 1.64 1.60 2duwA13 LEU 133 HG 0.03 0.04 0.06 -0.04 1.64 1.73 2duwA13 LEU 133 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 2duwA13 LEU 133 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 2duwA13 GLY 134 H 0.04 0.48 0.28 -0.55 8.43 8.68 2duwA13 GLY 134 HA2 0.03 0.17 0.74 -0.51 4.01 4.44 2duwA13 GLY 134 HA3 0.05 -0.00 0.32 -0.51 4.01 3.86 2duwA13 LEU 135 H 0.04 -0.00 -0.13 -0.55 8.37 7.72 2duwA13 LEU 135 HA 0.03 0.28 0.38 -0.75 4.35 4.28 2duwA13 LEU 135 HB2 0.02 -0.03 -0.55 -0.04 1.64 1.05 2duwA13 LEU 135 HB3 0.02 0.03 0.18 -0.04 1.64 1.83 2duwA13 LEU 135 HG 0.02 -0.07 -0.00 -0.04 1.64 1.54 2duwA13 LEU 135 HD13 0.02 -0.01 0.08 -0.04 0.93 0.98 2duwA13 LEU 135 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2duwA13 ALA 136 H 0.06 -0.11 -0.41 -0.55 8.40 7.39 2duwA13 ALA 136 HA 0.05 0.06 0.22 -0.75 4.34 3.92 2duwA13 ALA 136 HB3 0.10 0.02 -0.07 -0.04 1.41 1.42 2duwA13 LYS 137 H 0.06 0.07 0.04 -0.55 8.42 8.03 2duwA13 LYS 137 HA 0.04 0.15 0.23 -0.75 4.32 3.98 2duwA13 LYS 137 HB2 0.06 0.01 0.07 -0.04 1.87 1.96 2duwA13 LYS 137 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 2duwA13 LYS 137 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 2duwA13 LYS 137 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 2duwA13 LYS 137 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2duwA13 LYS 137 HD3 0.03 0.03 0.01 -0.04 1.68 1.72 2duwA13 LYS 137 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 2duwA13 LYS 137 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95