============================================================================= 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 31.004 -8.982 -25.114 -99.200 -91.000 TYR 35 0.840 24.577 -0.629 -18.104 -99.200 -91.000 TYR 41 0.840 21.990 -3.724 -11.597 -99.200 -91.000 HIS 42 0.900 22.902 -13.590 -10.736 -99.200 -91.000 TYR 61 0.840 22.176 -22.885 -18.119 -99.200 -91.000 PHE 77 1.000 20.295 -6.216 -23.945 -99.200 -91.000 TRP 84 1.040 5.841 -13.773 -32.034 -99.200 -91.000 TRP6 84 1.020 3.674 -12.979 -31.546 -99.200 -91.000 TRP 99 1.040 13.938 -2.365 -20.513 -99.200 -91.000 TRP6 99 1.020 12.399 -1.729 -18.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2duwA12 MET 1 HA 0.01 -0.02 0.11 -0.75 4.52 3.87 2duwA12 MET 1 HB2 0.02 -0.00 0.03 -0.04 2.15 2.15 2duwA12 MET 1 HB3 0.02 -0.02 0.14 -0.04 2.03 2.12 2duwA12 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2duwA12 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2duwA12 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2duwA12 LYS 2 H 0.02 0.29 0.11 -0.55 8.42 8.29 2duwA12 LYS 2 HA 0.02 0.16 0.93 -0.75 4.32 4.67 2duwA12 LYS 2 HB2 0.04 -0.10 -0.04 -0.04 1.87 1.73 2duwA12 LYS 2 HB3 0.04 0.07 -0.08 -0.04 1.79 1.78 2duwA12 LYS 2 HG2 0.03 0.01 0.13 -0.04 1.46 1.58 2duwA12 LYS 2 HG3 0.04 -0.08 -0.05 -0.04 1.46 1.34 2duwA12 LYS 2 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.61 2duwA12 LYS 2 HD3 0.03 0.03 -0.13 -0.04 1.68 1.57 2duwA12 LYS 2 HE2 0.02 0.09 0.06 -0.04 2.99 3.13 2duwA12 LYS 2 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 2duwA12 GLU 3 H 0.02 0.18 0.04 -0.55 8.60 8.30 2duwA12 GLU 3 HA 0.02 0.25 0.94 -0.75 4.29 4.73 2duwA12 GLU 3 HB2 0.01 0.01 0.00 -0.04 2.09 2.07 2duwA12 GLU 3 HB3 0.01 -0.02 0.24 -0.04 1.99 2.18 2duwA12 GLU 3 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2duwA12 GLU 3 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 2duwA12 ASN 4 H 0.02 0.31 -0.11 -0.55 8.53 8.21 2duwA12 ASN 4 HA 0.02 0.25 0.80 -0.75 4.76 5.08 2duwA12 ASN 4 HB2 0.05 0.02 -0.06 -0.04 2.88 2.84 2duwA12 ASN 4 HB3 0.04 -0.27 0.18 -0.04 2.79 2.70 2duwA12 ASN 4 HD21 0.03 -0.17 -0.38 -0.04 7.03 6.47 2duwA12 ASN 4 HD22 0.02 0.06 -0.11 -0.04 7.74 7.67 2duwA12 ASP 5 H 0.03 0.14 0.21 -0.55 8.40 8.24 2duwA12 ASP 5 HA 0.02 0.27 0.94 -0.75 4.63 5.11 2duwA12 ASP 5 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 2duwA12 ASP 5 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 2duwA12 ILE 6 H 0.05 0.03 0.13 -0.55 8.25 7.92 2duwA12 ILE 6 HA 0.06 0.14 0.41 -0.75 4.18 4.03 2duwA12 ILE 6 HB 0.12 0.06 0.02 -0.04 1.89 2.05 2duwA12 ILE 6 HG12 0.09 -0.09 0.06 -0.04 1.49 1.51 2duwA12 ILE 6 HG13 0.08 -0.01 -0.12 -0.04 1.21 1.13 2duwA12 ILE 6 HG23 0.14 0.03 0.08 -0.04 0.93 1.14 2duwA12 ILE 6 HD13 0.20 0.03 -0.07 -0.04 0.88 1.00 2duwA12 ALA 7 H 0.04 0.05 -0.66 -0.55 8.40 7.28 2duwA12 ALA 7 HA 0.03 0.08 0.30 -0.75 4.34 4.00 2duwA12 ALA 7 HB3 0.03 0.05 -0.05 -0.04 1.41 1.39 2duwA12 GLY 8 H 0.02 0.45 -0.24 -0.55 8.43 8.12 2duwA12 GLY 8 HA2 0.01 0.11 0.51 -0.51 4.01 4.13 2duwA12 GLY 8 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 2duwA12 ILE 9 H 0.02 0.19 -0.14 -0.55 8.25 7.78 2duwA12 ILE 9 HA 0.01 0.09 0.57 -0.75 4.18 4.09 2duwA12 ILE 9 HB 0.03 -0.01 0.16 -0.04 1.89 2.02 2duwA12 ILE 9 HG12 0.02 0.08 0.03 -0.04 1.49 1.58 2duwA12 ILE 9 HG13 0.01 0.00 -0.00 -0.04 1.21 1.18 2duwA12 ILE 9 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 2duwA12 ILE 9 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2duwA12 LEU 10 H 0.02 0.57 -0.06 -0.55 8.37 8.36 2duwA12 LEU 10 HA 0.00 0.18 0.54 -0.75 4.35 4.31 2duwA12 LEU 10 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.56 2duwA12 LEU 10 HB3 0.01 -0.01 0.04 -0.04 1.64 1.63 2duwA12 LEU 10 HG 0.01 0.16 -0.02 -0.04 1.64 1.75 2duwA12 LEU 10 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.64 2duwA12 LEU 10 HD23 0.02 -0.04 -0.16 -0.04 0.89 0.67 2duwA12 THR 11 H 0.01 0.21 -0.32 -0.55 8.28 7.64 2duwA12 THR 11 HA 0.00 0.08 0.50 -0.75 4.39 4.22 2duwA12 THR 11 HB 0.01 0.08 0.14 -0.04 4.32 4.51 2duwA12 THR 11 HG23 0.00 -0.05 -0.02 -0.04 1.22 1.12 2duwA12 SER 12 H 0.00 0.14 -0.45 -0.55 8.46 7.61 2duwA12 SER 12 HA -0.01 0.05 0.59 -0.75 4.49 4.36 2duwA12 SER 12 HB2 -0.00 0.03 0.15 -0.04 3.95 4.08 2duwA12 SER 12 HB3 -0.00 -0.03 0.26 -0.04 3.93 4.11 2duwA12 THR 13 H -0.01 0.38 0.07 -0.55 8.28 8.17 2duwA12 THR 13 HA -0.02 0.16 0.86 -0.75 4.39 4.63 2duwA12 THR 13 HB -0.02 0.01 -0.10 -0.04 4.32 4.17 2duwA12 THR 13 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 2duwA12 ARG 14 H -0.02 0.18 0.05 -0.55 8.46 8.12 2duwA12 ARG 14 HA 0.02 0.17 0.96 -0.75 4.34 4.73 2duwA12 ARG 14 HB2 0.00 -0.02 0.18 -0.04 1.90 2.02 2duwA12 ARG 14 HB3 0.09 -0.05 0.02 -0.04 1.80 1.83 2duwA12 ARG 14 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2duwA12 ARG 14 HG3 0.01 0.25 -0.36 -0.04 1.67 1.53 2duwA12 ARG 14 HD2 -0.02 0.16 -0.24 -0.04 3.22 3.08 2duwA12 ARG 14 HD3 -0.03 -0.11 0.00 -0.04 3.22 3.04 2duwA12 THR 15 H 0.01 0.27 0.06 -0.55 8.28 8.06 2duwA12 THR 15 HA 0.06 0.19 0.91 -0.75 4.39 4.80 2duwA12 THR 15 HB -0.01 -0.26 0.11 -0.04 4.32 4.12 2duwA12 THR 15 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2duwA12 ILE 16 H 0.10 0.57 0.30 -0.55 8.25 8.67 2duwA12 ILE 16 HA -0.00 0.29 1.13 -0.75 4.18 4.84 2duwA12 ILE 16 HB 0.03 0.15 0.08 -0.04 1.89 2.11 2duwA12 ILE 16 HG12 -0.15 -0.03 -0.10 -0.04 1.49 1.17 2duwA12 ILE 16 HG13 -0.05 0.06 -0.25 -0.04 1.21 0.92 2duwA12 ILE 16 HG23 0.00 -0.04 -0.08 -0.04 0.93 0.77 2duwA12 ILE 16 HD13 0.10 0.02 -0.15 -0.04 0.88 0.81 2duwA12 ALA 17 H -0.01 0.50 0.42 -0.55 8.40 8.77 2duwA12 ALA 17 HA 0.01 0.06 1.03 -0.75 4.34 4.69 2duwA12 ALA 17 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2duwA12 LEU 18 H 0.00 0.41 -0.13 -0.55 8.37 8.11 2duwA12 LEU 18 HA -0.12 0.28 1.05 -0.75 4.35 4.81 2duwA12 LEU 18 HB2 0.11 0.06 -0.07 -0.04 1.64 1.69 2duwA12 LEU 18 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 2duwA12 LEU 18 HG 0.04 -0.13 -0.47 -0.04 1.64 1.04 2duwA12 LEU 18 HD13 0.11 0.08 0.01 -0.04 0.93 1.09 2duwA12 LEU 18 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 2duwA12 VAL 19 H -0.12 0.26 0.27 -0.55 8.24 8.10 2duwA12 VAL 19 HA -0.01 0.24 1.03 -0.75 4.13 4.63 2duwA12 VAL 19 HB -0.05 -0.12 0.18 -0.04 2.12 2.09 2duwA12 VAL 19 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 2duwA12 VAL 19 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.81 2duwA12 GLY 20 H 0.02 0.61 0.39 -0.55 8.43 8.90 2duwA12 GLY 20 HA2 0.03 0.03 0.45 -0.51 4.01 4.01 2duwA12 GLY 20 HA3 0.04 0.00 0.53 -0.51 4.01 4.07 2duwA12 ALA 21 H 0.04 0.17 -0.21 -0.55 8.40 7.85 2duwA12 ALA 21 HA 0.06 0.11 0.51 -0.75 4.34 4.26 2duwA12 ALA 21 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 2duwA12 SER 22 H 0.09 0.21 0.13 -0.55 8.46 8.34 2duwA12 SER 22 HA 0.06 0.17 0.54 -0.75 4.49 4.51 2duwA12 SER 22 HB2 0.08 -0.06 0.01 -0.04 3.95 3.94 2duwA12 SER 22 HB3 0.06 0.09 -0.07 -0.04 3.93 3.97 2duwA12 ASP 23 H 0.09 0.20 0.01 -0.55 8.40 8.15 2duwA12 ASP 23 HA 0.32 0.18 0.62 -0.75 4.63 4.99 2duwA12 ASP 23 HB2 0.07 0.05 0.19 -0.04 2.71 2.97 2duwA12 ASP 23 HB3 0.09 0.02 0.03 -0.04 2.70 2.80 2duwA12 LYS 24 H 0.24 0.21 -0.77 -0.55 8.42 7.54 2duwA12 LYS 24 HA -0.05 0.28 0.88 -0.75 4.32 4.69 2duwA12 LYS 24 HB2 0.10 -0.03 0.04 -0.04 1.87 1.94 2duwA12 LYS 24 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 2duwA12 LYS 24 HG2 0.04 -0.05 -0.24 -0.04 1.46 1.17 2duwA12 LYS 24 HG3 0.04 0.02 -0.07 -0.04 1.46 1.42 2duwA12 LYS 24 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2duwA12 LYS 24 HD3 -0.01 0.10 0.00 -0.04 1.68 1.73 2duwA12 LYS 24 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 2duwA12 LYS 24 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 2duwA12 PRO 25 HA -1.12 0.06 0.39 -0.51 4.44 3.26 2duwA12 PRO 25 HB2 -0.28 0.06 0.02 -0.04 2.28 2.05 2duwA12 PRO 25 HB3 -0.68 0.04 0.06 -0.04 2.02 1.39 2duwA12 PRO 25 HG2 -0.17 0.04 -0.00 -0.04 2.03 1.85 2duwA12 PRO 25 HG3 -0.21 0.08 0.03 -0.04 2.03 1.89 2duwA12 PRO 25 HD2 -0.14 0.11 0.27 -0.04 3.68 3.87 2duwA12 PRO 25 HD3 -0.27 0.27 -0.15 -0.04 3.65 3.45 2duwA12 ASP 26 H -0.11 0.04 -0.58 -0.55 8.40 7.20 2duwA12 ASP 26 HA -0.05 0.23 0.73 -0.75 4.63 4.79 2duwA12 ASP 26 HB2 -0.03 -0.02 0.03 -0.04 2.71 2.64 2duwA12 ASP 26 HB3 -0.02 0.03 0.16 -0.04 2.70 2.83 2duwA12 ARG 27 H 0.01 0.23 -0.44 -0.55 8.46 7.70 2duwA12 ARG 27 HA 0.03 0.30 0.95 -0.75 4.34 4.87 2duwA12 ARG 27 HB2 0.11 0.19 0.11 -0.04 1.90 2.27 2duwA12 ARG 27 HB3 0.09 -0.17 0.09 -0.04 1.80 1.78 2duwA12 ARG 27 HG2 0.04 0.10 0.04 -0.04 1.67 1.81 2duwA12 ARG 27 HG3 0.04 -0.05 -0.21 -0.04 1.67 1.40 2duwA12 ARG 27 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 2duwA12 ARG 27 HD3 0.09 -0.05 0.00 -0.04 3.22 3.22 2duwA12 PRO 28 HA -0.01 0.13 0.45 -0.51 4.44 4.49 2duwA12 PRO 28 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 2duwA12 PRO 28 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 2duwA12 PRO 28 HG2 0.08 0.08 0.09 -0.04 2.03 2.24 2duwA12 PRO 28 HG3 0.05 0.11 0.12 -0.04 2.03 2.27 2duwA12 PRO 28 HD2 0.06 0.09 0.27 -0.04 3.68 4.06 2duwA12 PRO 28 HD3 0.03 0.24 0.22 -0.04 3.65 4.10 2duwA12 SER 29 H 0.10 0.18 -0.20 -0.55 8.46 7.99 2duwA12 SER 29 HA 0.09 0.11 0.46 -0.75 4.49 4.40 2duwA12 SER 29 HB2 0.17 0.04 -0.05 -0.04 3.95 4.07 2duwA12 SER 29 HB3 0.32 0.01 0.03 -0.04 3.93 4.25 2duwA12 TYR 30 H 0.16 0.18 -0.46 -0.55 8.29 7.61 2duwA12 TYR 30 HA 0.03 0.12 0.63 -0.75 4.56 4.59 2duwA12 TYR 30 HB2 0.02 0.12 0.10 -0.04 3.06 3.27 2duwA12 TYR 30 HB3 0.01 0.11 0.10 -0.04 2.98 3.16 2duwA12 TYR 30 HD2 0.02 -0.01 -0.24 -0.04 7.15 6.88 2duwA12 TYR 30 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2duwA12 ARG 31 H 0.12 0.39 0.02 -0.55 8.46 8.43 2duwA12 ARG 31 HA 0.11 0.08 0.35 -0.75 4.34 4.13 2duwA12 ARG 31 HB2 -0.03 0.02 -0.01 -0.04 1.90 1.85 2duwA12 ARG 31 HB3 0.02 0.08 0.10 -0.04 1.80 1.96 2duwA12 ARG 31 HG2 -0.00 0.07 0.22 -0.04 1.67 1.91 2duwA12 ARG 31 HG3 -0.09 0.06 0.07 -0.04 1.67 1.67 2duwA12 ARG 31 HD2 -0.05 -0.07 0.05 -0.04 3.22 3.11 2duwA12 ARG 31 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2duwA12 VAL 32 H -0.12 0.21 -0.53 -0.55 8.24 7.26 2duwA12 VAL 32 HA 0.00 0.09 0.46 -0.75 4.13 3.93 2duwA12 VAL 32 HB -0.81 0.05 -0.03 -0.04 2.12 1.29 2duwA12 VAL 32 HG13 -0.27 -0.01 -0.08 -0.04 0.97 0.56 2duwA12 VAL 32 HG23 -0.48 0.01 0.01 -0.04 0.95 0.44 2duwA12 MET 33 H -0.05 0.18 -0.42 -0.55 8.47 7.62 2duwA12 MET 33 HA 0.01 0.03 0.36 -0.75 4.52 4.17 2duwA12 MET 33 HB2 -0.10 0.22 0.28 -0.04 2.15 2.51 2duwA12 MET 33 HB3 -0.27 -0.02 0.17 -0.04 2.03 1.87 2duwA12 MET 33 HG2 -0.01 -0.05 -0.01 -0.04 2.63 2.51 2duwA12 MET 33 HG3 -0.15 -0.03 -0.02 -0.04 2.56 2.32 2duwA12 MET 33 HE3 -0.10 0.01 -0.09 -0.04 2.10 1.88 2duwA12 LYS 34 H -0.06 0.49 0.01 -0.55 8.42 8.31 2duwA12 LYS 34 HA -0.02 0.06 0.38 -0.75 4.32 3.98 2duwA12 LYS 34 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 2duwA12 LYS 34 HB3 0.10 0.08 0.01 -0.04 1.79 1.93 2duwA12 LYS 34 HG2 0.09 0.02 -0.02 -0.04 1.46 1.50 2duwA12 LYS 34 HG3 0.05 -0.02 0.02 -0.04 1.46 1.46 2duwA12 LYS 34 HD2 0.07 -0.03 0.03 -0.04 1.69 1.71 2duwA12 LYS 34 HD3 0.05 0.02 0.01 -0.04 1.68 1.73 2duwA12 LYS 34 HE2 0.01 -0.09 0.10 -0.04 2.99 2.97 2duwA12 LYS 34 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 2duwA12 TYR 35 H 0.11 0.17 -0.79 -0.55 8.29 7.22 2duwA12 TYR 35 HA -0.01 0.05 0.40 -0.75 4.56 4.25 2duwA12 TYR 35 HB2 -0.04 0.02 0.11 -0.04 3.06 3.10 2duwA12 TYR 35 HB3 -0.08 0.02 0.21 -0.04 2.98 3.10 2duwA12 TYR 35 HD2 -0.07 0.02 0.01 -0.04 7.15 7.07 2duwA12 TYR 35 HE2 -0.08 -0.06 -0.16 -0.04 6.85 6.51 2duwA12 LEU 36 H -0.13 0.54 -0.12 -0.55 8.37 8.12 2duwA12 LEU 36 HA -0.66 0.06 0.42 -0.75 4.35 3.41 2duwA12 LEU 36 HB2 -0.11 0.12 0.06 -0.04 1.64 1.67 2duwA12 LEU 36 HB3 -0.20 -0.06 -0.09 -0.04 1.64 1.25 2duwA12 LEU 36 HG -0.16 0.10 0.02 -0.04 1.64 1.56 2duwA12 LEU 36 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 2duwA12 LEU 36 HD23 -0.55 -0.01 -0.09 -0.04 0.89 0.19 2duwA12 LEU 37 H -0.08 0.38 -0.27 -0.55 8.37 7.86 2duwA12 LEU 37 HA -0.02 0.10 0.46 -0.75 4.35 4.14 2duwA12 LEU 37 HB2 -0.03 -0.02 0.15 -0.04 1.64 1.70 2duwA12 LEU 37 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.59 2duwA12 LEU 37 HG -0.05 -0.05 -0.04 -0.04 1.64 1.46 2duwA12 LEU 37 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.80 2duwA12 LEU 37 HD23 -0.06 0.03 0.04 -0.04 0.89 0.86 2duwA12 ASP 38 H -0.02 0.60 -0.07 -0.55 8.40 8.35 2duwA12 ASP 38 HA -0.00 0.05 0.43 -0.75 4.63 4.35 2duwA12 ASP 38 HB2 0.02 0.10 0.17 -0.04 2.71 2.96 2duwA12 ASP 38 HB3 0.03 0.03 0.03 -0.04 2.70 2.76 2duwA12 GLN 39 H -0.06 0.27 -0.42 -0.55 8.47 7.70 2duwA12 GLN 39 HA 0.03 -0.00 0.40 -0.75 4.36 4.03 2duwA12 GLN 39 HB2 -0.09 0.05 0.09 -0.04 2.15 2.17 2duwA12 GLN 39 HB3 0.25 -0.03 -0.06 -0.04 2.02 2.14 2duwA12 GLN 39 HG2 -0.15 0.19 0.08 -0.04 2.40 2.47 2duwA12 GLN 39 HG3 -0.24 -0.10 -0.02 -0.04 2.39 1.99 2duwA12 GLN 39 HE21 0.14 0.05 -0.01 -0.04 6.97 7.12 2duwA12 GLN 39 HE22 0.09 -0.21 0.05 -0.04 7.69 7.58 2duwA12 GLY 40 H 0.03 0.16 -0.57 -0.55 8.43 7.50 2duwA12 GLY 40 HA2 -0.04 0.06 0.28 -0.51 4.01 3.80 2duwA12 GLY 40 HA3 -0.11 0.12 0.83 -0.51 4.01 4.35 2duwA12 TYR 41 H 0.09 0.26 0.22 -0.55 8.29 8.31 2duwA12 TYR 41 HA -0.02 0.23 0.87 -0.75 4.56 4.89 2duwA12 TYR 41 HB2 -0.11 0.14 -0.05 -0.04 3.06 3.00 2duwA12 TYR 41 HB3 -0.05 -0.16 0.02 -0.04 2.98 2.75 2duwA12 TYR 41 HD2 -0.11 -0.01 -0.19 -0.04 7.15 6.80 2duwA12 TYR 41 HE2 -0.09 -0.00 -0.12 -0.04 6.85 6.60 2duwA12 HIS 42 H 0.24 0.15 0.07 -0.55 8.41 8.32 2duwA12 HIS 42 HA 0.02 0.20 0.95 -0.75 4.63 5.05 2duwA12 HIS 42 HB2 0.01 0.09 0.10 -0.04 3.26 3.42 2duwA12 HIS 42 HB3 0.02 -0.16 0.25 -0.04 3.20 3.27 2duwA12 HIS 42 HD2 0.01 -0.04 -0.19 -0.04 6.97 6.71 2duwA12 HIS 42 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2duwA12 VAL 43 H -0.16 0.25 0.12 -0.55 8.24 7.89 2duwA12 VAL 43 HA 0.02 0.23 0.88 -0.75 4.13 4.50 2duwA12 VAL 43 HB -0.06 0.04 0.06 -0.04 2.12 2.12 2duwA12 VAL 43 HG13 -0.00 -0.04 -0.11 -0.04 0.97 0.77 2duwA12 VAL 43 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.69 2duwA12 ILE 44 H 0.03 0.30 0.26 -0.55 8.25 8.28 2duwA12 ILE 44 HA 0.03 0.26 0.95 -0.75 4.18 4.68 2duwA12 ILE 44 HB 0.04 -0.12 0.21 -0.04 1.89 1.97 2duwA12 ILE 44 HG12 0.15 0.07 -0.22 -0.04 1.49 1.44 2duwA12 ILE 44 HG13 0.16 0.09 -0.38 -0.04 1.21 1.03 2duwA12 ILE 44 HG23 0.05 0.01 -0.05 -0.04 0.93 0.90 2duwA12 ILE 44 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.75 2duwA12 PRO 45 HA 0.02 0.03 0.60 -0.51 4.44 4.58 2duwA12 PRO 45 HB2 0.01 -0.05 -0.11 -0.04 2.28 2.09 2duwA12 PRO 45 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 2duwA12 PRO 45 HG2 0.01 0.16 -0.05 -0.04 2.03 2.11 2duwA12 PRO 45 HG3 -0.03 0.04 -0.05 -0.04 2.03 1.95 2duwA12 PRO 45 HD2 0.01 0.26 0.09 -0.04 3.68 4.01 2duwA12 PRO 45 HD3 -0.01 0.03 -0.28 -0.04 3.65 3.35 2duwA12 VAL 46 H 0.03 0.61 0.40 -0.55 8.24 8.72 2duwA12 VAL 46 HA 0.10 0.06 1.02 -0.75 4.13 4.56 2duwA12 VAL 46 HB 0.02 -0.08 0.15 -0.04 2.12 2.17 2duwA12 VAL 46 HG13 0.08 -0.05 -0.47 -0.04 0.97 0.49 2duwA12 VAL 46 HG23 0.04 0.08 -0.27 -0.04 0.95 0.76 2duwA12 SER 47 H 0.06 0.34 0.26 -0.55 8.46 8.58 2duwA12 SER 47 HA 0.04 0.14 0.86 -0.75 4.49 4.77 2duwA12 SER 47 HB2 0.04 0.04 -0.08 -0.04 3.95 3.90 2duwA12 SER 47 HB3 0.03 -0.37 0.06 -0.04 3.93 3.61 2duwA12 PRO 48 HA 0.03 0.14 0.54 -0.51 4.44 4.64 2duwA12 PRO 48 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 2duwA12 PRO 48 HB3 0.02 0.09 0.19 -0.04 2.02 2.28 2duwA12 PRO 48 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2duwA12 PRO 48 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 2duwA12 PRO 48 HD2 0.03 0.05 0.28 -0.04 3.68 4.00 2duwA12 PRO 48 HD3 0.03 0.17 0.25 -0.04 3.65 4.06 2duwA12 LYS 49 H 0.02 -0.05 -0.46 -0.55 8.42 7.38 2duwA12 LYS 49 HA 0.01 0.29 0.84 -0.75 4.32 4.72 2duwA12 LYS 49 HB2 0.03 -0.04 0.01 -0.04 1.87 1.82 2duwA12 LYS 49 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 2duwA12 LYS 49 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 2duwA12 LYS 49 HG3 0.02 -0.07 -0.21 -0.04 1.46 1.16 2duwA12 LYS 49 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2duwA12 LYS 49 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2duwA12 LYS 49 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2duwA12 LYS 49 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 2duwA12 VAL 50 H 0.02 -0.04 -0.15 -0.55 8.24 7.52 2duwA12 VAL 50 HA 0.00 0.14 0.36 -0.75 4.13 3.88 2duwA12 VAL 50 HB 0.00 0.05 0.03 -0.04 2.12 2.16 2duwA12 VAL 50 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.81 2duwA12 VAL 50 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2duwA12 ALA 51 H 0.00 0.07 -0.84 -0.55 8.40 7.09 2duwA12 ALA 51 HA -0.06 -0.04 0.01 -0.75 4.34 3.49 2duwA12 ALA 51 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2duwA12 GLY 52 H -0.13 0.28 0.29 -0.55 8.43 8.33 2duwA12 GLY 52 HA2 -0.09 -0.00 0.33 -0.51 4.01 3.73 2duwA12 GLY 52 HA3 -0.05 0.18 0.85 -0.51 4.01 4.48 2duwA12 LYS 53 H -0.07 0.42 0.27 -0.55 8.42 8.49 2duwA12 LYS 53 HA -0.03 0.18 0.82 -0.75 4.32 4.54 2duwA12 LYS 53 HB2 -0.02 -0.04 -0.05 -0.04 1.87 1.72 2duwA12 LYS 53 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 2duwA12 LYS 53 HG2 -0.02 0.22 -0.65 -0.04 1.46 0.96 2duwA12 LYS 53 HG3 -0.01 0.09 -0.31 -0.04 1.46 1.18 2duwA12 LYS 53 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2duwA12 LYS 53 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 2duwA12 LYS 53 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 2duwA12 LYS 53 HE3 0.01 -0.06 -0.12 -0.04 2.99 2.78 2duwA12 THR 54 H -0.02 0.19 0.09 -0.55 8.28 7.99 2duwA12 THR 54 HA -0.03 0.40 1.01 -0.75 4.39 5.02 2duwA12 THR 54 HB -0.01 -0.07 -0.05 -0.04 4.32 4.15 2duwA12 THR 54 HG23 -0.03 0.02 -0.42 -0.04 1.22 0.75 2duwA12 LEU 55 H -0.01 0.54 0.14 -0.55 8.37 8.49 2duwA12 LEU 55 HA 0.02 0.16 0.95 -0.75 4.35 4.72 2duwA12 LEU 55 HB2 0.04 0.00 -0.06 -0.04 1.64 1.57 2duwA12 LEU 55 HB3 0.03 -0.00 -0.12 -0.04 1.64 1.50 2duwA12 LEU 55 HG -0.02 0.11 0.05 -0.04 1.64 1.75 2duwA12 LEU 55 HD13 -0.06 0.00 -0.21 -0.04 0.93 0.62 2duwA12 LEU 55 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 2duwA12 LEU 56 H 0.02 0.21 0.14 -0.55 8.37 8.19 2duwA12 LEU 56 HA 0.02 0.06 0.31 -0.75 4.35 3.99 2duwA12 LEU 56 HB2 -0.07 0.10 -0.41 -0.04 1.64 1.23 2duwA12 LEU 56 HB3 -0.04 0.06 0.20 -0.04 1.64 1.81 2duwA12 LEU 56 HG 0.06 -0.05 -0.05 -0.04 1.64 1.57 2duwA12 LEU 56 HD13 -0.22 -0.00 -0.05 -0.04 0.93 0.61 2duwA12 LEU 56 HD23 0.06 0.02 0.04 -0.04 0.89 0.97 2duwA12 GLY 57 H -0.01 0.02 -0.69 -0.55 8.43 7.22 2duwA12 GLY 57 HA2 -0.01 -0.01 0.15 -0.51 4.01 3.63 2duwA12 GLY 57 HA3 -0.02 0.16 0.53 -0.51 4.01 4.17 2duwA12 GLN 58 H -0.03 0.45 -0.46 -0.55 8.47 7.89 2duwA12 GLN 58 HA -0.04 0.17 0.90 -0.75 4.36 4.64 2duwA12 GLN 58 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.08 2duwA12 GLN 58 HB3 -0.03 0.11 0.07 -0.04 2.02 2.12 2duwA12 GLN 58 HG2 -0.05 0.04 -0.12 -0.04 2.40 2.22 2duwA12 GLN 58 HG3 -0.06 -0.09 -0.05 -0.04 2.39 2.15 2duwA12 GLN 58 HE21 -0.04 0.45 -0.20 -0.04 6.97 7.13 2duwA12 GLN 58 HE22 -0.06 0.01 -0.12 -0.04 7.69 7.48 2duwA12 GLN 59 H 0.00 0.17 0.19 -0.55 8.47 8.28 2duwA12 GLN 59 HA -0.05 0.06 0.61 -0.75 4.36 4.23 2duwA12 GLN 59 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.21 2duwA12 GLN 59 HB3 0.06 -0.00 0.11 -0.04 2.02 2.15 2duwA12 GLN 59 HG2 -0.18 -0.03 -0.01 -0.04 2.40 2.14 2duwA12 GLN 59 HG3 -0.28 0.18 0.03 -0.04 2.39 2.27 2duwA12 GLN 59 HE21 -0.13 0.06 0.04 -0.04 6.97 6.89 2duwA12 GLN 59 HE22 -0.08 -0.03 -0.14 -0.04 7.69 7.40 2duwA12 GLY 60 H -0.11 0.45 0.44 -0.55 8.43 8.67 2duwA12 GLY 60 HA2 0.02 0.23 0.79 -0.51 4.01 4.55 2duwA12 GLY 60 HA3 -0.04 0.12 0.35 -0.51 4.01 3.92 2duwA12 TYR 61 H 0.10 0.11 0.19 -0.55 8.29 8.14 2duwA12 TYR 61 HA 0.00 0.14 0.83 -0.75 4.56 4.77 2duwA12 TYR 61 HB2 0.00 0.07 -0.03 -0.04 3.06 3.06 2duwA12 TYR 61 HB3 0.00 0.01 -0.08 -0.04 2.98 2.87 2duwA12 TYR 61 HD2 0.00 -0.01 -0.19 -0.04 7.15 6.91 2duwA12 TYR 61 HE2 0.01 0.06 -0.10 -0.04 6.85 6.78 2duwA12 ALA 62 H 0.12 0.21 0.12 -0.55 8.40 8.30 2duwA12 ALA 62 HA 0.05 0.16 0.36 -0.75 4.34 4.16 2duwA12 ALA 62 HB3 0.04 0.04 0.07 -0.04 1.41 1.53 2duwA12 THR 63 H 0.13 0.15 -0.17 -0.55 8.28 7.84 2duwA12 THR 63 HA 0.03 0.17 0.61 -0.75 4.39 4.45 2duwA12 THR 63 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 2duwA12 THR 63 HG23 0.03 0.02 -0.30 -0.04 1.22 0.92 2duwA12 LEU 64 H -0.01 0.21 0.08 -0.55 8.37 8.11 2duwA12 LEU 64 HA -0.07 0.14 0.41 -0.75 4.35 4.08 2duwA12 LEU 64 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 2duwA12 LEU 64 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 2duwA12 LEU 64 HG -0.02 -0.12 0.06 -0.04 1.64 1.51 2duwA12 LEU 64 HD13 -0.04 0.04 -0.29 -0.04 0.93 0.59 2duwA12 LEU 64 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2duwA12 ALA 65 H -0.03 -0.05 -0.48 -0.55 8.40 7.30 2duwA12 ALA 65 HA -0.06 0.29 0.62 -0.75 4.34 4.44 2duwA12 ALA 65 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 2duwA12 ASP 66 H -0.09 0.20 -0.55 -0.55 8.40 7.42 2duwA12 ASP 66 HA -0.01 0.23 0.81 -0.75 4.63 4.91 2duwA12 ASP 66 HB2 0.08 -0.08 0.06 -0.04 2.71 2.73 2duwA12 ASP 66 HB3 0.26 -0.01 -0.04 -0.04 2.70 2.87 2duwA12 VAL 67 H -0.35 0.01 -0.13 -0.55 8.24 7.22 2duwA12 VAL 67 HA -1.07 0.09 0.52 -0.75 4.13 2.92 2duwA12 VAL 67 HB -1.24 -0.08 0.02 -0.04 2.12 0.78 2duwA12 VAL 67 HG13 -0.23 0.03 -0.01 -0.04 0.97 0.72 2duwA12 VAL 67 HG23 -0.29 -0.04 -0.09 -0.04 0.95 0.50 2duwA12 PRO 68 HA -0.05 0.11 0.34 -0.51 4.44 4.34 2duwA12 PRO 68 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.21 2duwA12 PRO 68 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2duwA12 PRO 68 HG2 0.03 -0.04 0.11 -0.04 2.03 2.09 2duwA12 PRO 68 HG3 0.08 0.04 0.08 -0.04 2.03 2.19 2duwA12 PRO 68 HD2 -0.11 0.05 0.22 -0.04 3.68 3.79 2duwA12 PRO 68 HD3 0.04 0.23 0.24 -0.04 3.65 4.12 2duwA12 GLU 69 H -0.05 0.05 -0.09 -0.55 8.60 7.96 2duwA12 GLU 69 HA -0.03 0.03 0.43 -0.75 4.29 3.96 2duwA12 GLU 69 HB2 0.02 -0.03 0.06 -0.04 2.09 2.09 2duwA12 GLU 69 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2duwA12 GLU 69 HG2 -0.02 0.03 -0.27 -0.04 2.34 2.04 2duwA12 GLU 69 HG3 -0.05 0.02 -0.04 -0.04 2.34 2.23 2duwA12 LYS 70 H -0.04 0.09 0.17 -0.55 8.42 8.08 2duwA12 LYS 70 HA -0.05 0.09 0.41 -0.75 4.32 4.02 2duwA12 LYS 70 HB2 -0.03 0.11 -0.04 -0.04 1.87 1.87 2duwA12 LYS 70 HB3 -0.04 0.06 0.08 -0.04 1.79 1.85 2duwA12 LYS 70 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2duwA12 LYS 70 HG3 -0.04 -0.12 0.11 -0.04 1.46 1.37 2duwA12 LYS 70 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.45 2duwA12 LYS 70 HD3 -0.03 0.05 -0.35 -0.04 1.68 1.31 2duwA12 LYS 70 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 2duwA12 LYS 70 HE3 -0.03 0.08 -0.04 -0.04 2.99 2.97 2duwA12 VAL 71 H -0.04 0.15 0.09 -0.55 8.24 7.89 2duwA12 VAL 71 HA -0.01 0.10 0.53 -0.75 4.13 3.99 2duwA12 VAL 71 HB -0.03 -0.00 -0.03 -0.04 2.12 2.02 2duwA12 VAL 71 HG13 -0.01 -0.04 -0.30 -0.04 0.97 0.58 2duwA12 VAL 71 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.84 2duwA12 ASP 72 H -0.01 0.09 0.09 -0.55 8.40 8.02 2duwA12 ASP 72 HA -0.01 0.23 0.87 -0.75 4.63 4.97 2duwA12 ASP 72 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.63 2duwA12 ASP 72 HB3 -0.00 0.07 0.04 -0.04 2.70 2.77 2duwA12 MET 73 H -0.00 0.08 0.10 -0.55 8.47 8.10 2duwA12 MET 73 HA 0.03 0.06 0.81 -0.75 4.52 4.67 2duwA12 MET 73 HB2 -0.02 0.02 -0.10 -0.04 2.15 2.01 2duwA12 MET 73 HB3 -0.03 0.01 0.23 -0.04 2.03 2.19 2duwA12 MET 73 HG2 0.03 -0.04 -0.19 -0.04 2.63 2.39 2duwA12 MET 73 HG3 0.02 0.03 -0.03 -0.04 2.56 2.53 2duwA12 MET 73 HE3 -0.39 0.00 -0.09 -0.04 2.10 1.59 2duwA12 VAL 74 H 0.04 0.51 0.09 -0.55 8.24 8.32 2duwA12 VAL 74 HA -0.03 0.11 0.93 -0.75 4.13 4.39 2duwA12 VAL 74 HB -0.00 0.00 0.22 -0.04 2.12 2.30 2duwA12 VAL 74 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2duwA12 VAL 74 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.83 2duwA12 ASP 75 H -0.10 0.60 0.37 -0.55 8.40 8.72 2duwA12 ASP 75 HA 0.01 0.22 1.06 -0.75 4.63 5.17 2duwA12 ASP 75 HB2 -0.34 0.01 0.13 -0.04 2.71 2.47 2duwA12 ASP 75 HB3 -0.16 -0.01 -0.02 -0.04 2.70 2.47 2duwA12 VAL 76 H -0.11 0.86 0.36 -0.55 8.24 8.80 2duwA12 VAL 76 HA -0.29 0.05 1.02 -0.75 4.13 4.16 2duwA12 VAL 76 HB -0.02 -0.02 0.23 -0.04 2.12 2.27 2duwA12 VAL 76 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.80 2duwA12 VAL 76 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 2duwA12 PHE 77 H -0.21 0.13 0.21 -0.55 8.34 7.92 2duwA12 PHE 77 HA 0.06 0.22 0.82 -0.75 4.62 4.96 2duwA12 PHE 77 HB2 0.05 -0.00 -0.01 -0.04 3.15 3.15 2duwA12 PHE 77 HB3 0.05 0.01 -0.11 -0.04 3.06 2.97 2duwA12 PHE 77 HD2 0.06 0.06 -0.15 -0.04 7.28 7.21 2duwA12 PHE 77 HE2 0.07 0.04 -0.13 -0.04 7.38 7.31 2duwA12 PHE 77 HZ 0.03 0.05 -0.12 -0.04 7.32 7.24 2duwA12 ARG 78 H 0.07 -0.02 0.16 -0.55 8.46 8.11 2duwA12 ARG 78 HA 0.10 0.09 0.43 -0.75 4.34 4.20 2duwA12 ARG 78 HB2 0.04 -0.16 0.17 -0.04 1.90 1.91 2duwA12 ARG 78 HB3 0.05 0.04 0.06 -0.04 1.80 1.91 2duwA12 ARG 78 HG2 0.06 0.10 0.17 -0.04 1.67 1.96 2duwA12 ARG 78 HG3 0.03 -0.06 0.21 -0.04 1.67 1.81 2duwA12 ARG 78 HD2 0.02 0.04 -0.45 -0.04 3.22 2.79 2duwA12 ARG 78 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.08 2duwA12 ASN 79 H 0.05 0.15 -0.01 -0.55 8.53 8.18 2duwA12 ASN 79 HA 0.06 0.25 0.38 -0.75 4.76 4.69 2duwA12 ASN 79 HB2 0.04 0.20 -0.35 -0.04 2.88 2.74 2duwA12 ASN 79 HB3 0.04 -0.22 -0.06 -0.04 2.79 2.51 2duwA12 ASN 79 HD21 0.03 0.01 0.03 -0.04 7.03 7.05 2duwA12 ASN 79 HD22 0.02 0.08 0.07 -0.04 7.74 7.88 2duwA12 SER 80 H 0.04 0.26 0.15 -0.55 8.46 8.37 2duwA12 SER 80 HA 0.04 0.14 0.55 -0.75 4.49 4.46 2duwA12 SER 80 HB2 0.03 -0.00 0.01 -0.04 3.95 3.94 2duwA12 SER 80 HB3 0.02 0.11 0.11 -0.04 3.93 4.13 2duwA12 GLU 81 H 0.03 0.16 0.05 -0.55 8.60 8.30 2duwA12 GLU 81 HA 0.05 0.09 0.38 -0.75 4.29 4.05 2duwA12 GLU 81 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 2duwA12 GLU 81 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 2duwA12 GLU 81 HG2 0.04 -0.00 -0.13 -0.04 2.34 2.20 2duwA12 GLU 81 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 2duwA12 ALA 82 H 0.05 0.04 -0.67 -0.55 8.40 7.28 2duwA12 ALA 82 HA 0.08 0.11 0.41 -0.75 4.34 4.19 2duwA12 ALA 82 HB3 0.04 0.04 0.00 -0.04 1.41 1.45 2duwA12 ALA 83 H 0.07 0.36 -0.35 -0.55 8.40 7.93 2duwA12 ALA 83 HA 0.02 0.05 0.33 -0.75 4.34 3.99 2duwA12 ALA 83 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 2duwA12 TRP 84 H 0.25 0.27 -0.39 -0.55 7.97 7.56 2duwA12 TRP 84 HA -0.01 0.06 0.44 -0.75 4.62 4.36 2duwA12 TRP 84 HB2 -0.01 -0.09 0.06 -0.04 3.23 3.15 2duwA12 TRP 84 HB3 -0.01 0.16 0.15 -0.04 3.23 3.49 2duwA12 TRP 84 HD1 -0.00 0.00 -0.18 -0.04 7.22 7.00 2duwA12 TRP 84 HE1 -0.00 0.05 -0.07 -0.04 10.20 10.13 2duwA12 TRP 84 HE3 -0.01 -0.17 -0.35 -0.04 7.59 7.01 2duwA12 TRP 84 HZ2 -0.00 0.05 -0.03 -0.04 7.44 7.41 2duwA12 TRP 84 HZ3 -0.01 0.13 -0.14 -0.04 7.13 7.07 2duwA12 TRP 84 HH2 -0.01 0.05 -0.03 -0.04 7.19 7.17 2duwA12 GLY 85 H 0.27 0.22 -0.04 -0.55 8.43 8.34 2duwA12 GLY 85 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 2duwA12 GLY 85 HA3 0.10 0.04 0.32 -0.51 4.01 3.97 2duwA12 VAL 86 H 0.01 0.64 -0.21 -0.55 8.24 8.14 2duwA12 VAL 86 HA -0.04 0.05 0.48 -0.75 4.13 3.87 2duwA12 VAL 86 HB -0.02 0.05 0.02 -0.04 2.12 2.12 2duwA12 VAL 86 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 2duwA12 VAL 86 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 2duwA12 ALA 87 H -0.09 0.46 -0.21 -0.55 8.40 8.01 2duwA12 ALA 87 HA -0.10 -0.00 0.38 -0.75 4.34 3.86 2duwA12 ALA 87 HB3 -0.18 0.01 0.12 -0.04 1.41 1.32 2duwA12 GLN 88 H -0.38 0.54 -0.07 -0.55 8.47 8.02 2duwA12 GLN 88 HA -0.26 0.08 0.33 -0.75 4.36 3.75 2duwA12 GLN 88 HB2 -0.22 0.01 -0.01 -0.04 2.15 1.89 2duwA12 GLN 88 HB3 -0.57 -0.02 0.08 -0.04 2.02 1.47 2duwA12 GLN 88 HG2 -0.31 0.15 0.15 -0.04 2.40 2.35 2duwA12 GLN 88 HG3 -0.14 0.04 0.01 -0.04 2.39 2.25 2duwA12 GLN 88 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 2duwA12 GLN 88 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 2duwA12 GLU 89 H -0.13 0.30 -0.38 -0.55 8.60 7.84 2duwA12 GLU 89 HA -0.06 0.06 0.42 -0.75 4.29 3.95 2duwA12 GLU 89 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 2duwA12 GLU 89 HB3 -0.04 -0.08 0.02 -0.04 1.99 1.85 2duwA12 GLU 89 HG2 -0.06 0.05 0.12 -0.04 2.34 2.41 2duwA12 GLU 89 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.25 2duwA12 ALA 90 H -0.08 0.70 -0.08 -0.55 8.40 8.39 2duwA12 ALA 90 HA -0.05 0.02 0.40 -0.75 4.34 3.96 2duwA12 ALA 90 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 2duwA12 ILE 91 H -0.09 0.70 -0.06 -0.55 8.25 8.25 2duwA12 ILE 91 HA -0.05 -0.02 0.38 -0.75 4.18 3.73 2duwA12 ILE 91 HB -0.10 0.09 0.05 -0.04 1.89 1.88 2duwA12 ILE 91 HG12 -0.07 -0.06 0.00 -0.04 1.49 1.33 2duwA12 ILE 91 HG13 -0.08 -0.02 0.03 -0.04 1.21 1.09 2duwA12 ILE 91 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.82 2duwA12 ILE 91 HD13 -0.14 -0.01 -0.22 -0.04 0.88 0.47 2duwA12 ALA 92 H -0.07 0.23 -0.63 -0.55 8.40 7.38 2duwA12 ALA 92 HA -0.04 0.05 0.47 -0.75 4.34 4.05 2duwA12 ALA 92 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 2duwA12 ILE 93 H -0.04 0.39 -0.00 -0.55 8.25 8.05 2duwA12 ILE 93 HA -0.03 0.05 0.49 -0.75 4.18 3.94 2duwA12 ILE 93 HB -0.04 0.03 0.02 -0.04 1.89 1.86 2duwA12 ILE 93 HG12 -0.04 0.07 0.20 -0.04 1.49 1.68 2duwA12 ILE 93 HG13 -0.04 0.08 -0.24 -0.04 1.21 0.97 2duwA12 ILE 93 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.81 2duwA12 ILE 93 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 2duwA12 GLY 94 H -0.04 0.25 -0.29 -0.55 8.43 7.81 2duwA12 GLY 94 HA2 -0.03 0.05 0.25 -0.51 4.01 3.77 2duwA12 GLY 94 HA3 -0.03 0.16 0.91 -0.51 4.01 4.54 2duwA12 ALA 95 H -0.03 0.27 0.03 -0.55 8.40 8.11 2duwA12 ALA 95 HA -0.02 0.11 0.29 -0.75 4.34 3.96 2duwA12 ALA 95 HB3 -0.03 -0.05 -0.14 -0.04 1.41 1.15 2duwA12 LYS 96 H -0.00 -0.07 0.10 -0.55 8.42 7.89 2duwA12 LYS 96 HA 0.00 0.19 0.85 -0.75 4.32 4.61 2duwA12 LYS 96 HB2 0.00 0.05 0.24 -0.04 1.87 2.12 2duwA12 LYS 96 HB3 0.01 -0.06 0.10 -0.04 1.79 1.79 2duwA12 LYS 96 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 2duwA12 LYS 96 HG3 -0.01 0.15 -0.26 -0.04 1.46 1.29 2duwA12 LYS 96 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 2duwA12 LYS 96 HD3 -0.01 -0.07 0.05 -0.04 1.68 1.62 2duwA12 LYS 96 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 2duwA12 LYS 96 HE3 0.00 -0.06 0.05 -0.04 2.99 2.94 2duwA12 THR 97 H 0.02 0.04 0.20 -0.55 8.28 7.99 2duwA12 THR 97 HA 0.07 0.19 0.97 -0.75 4.39 4.86 2duwA12 THR 97 HB 0.09 -0.15 0.15 -0.04 4.32 4.37 2duwA12 THR 97 HG23 0.22 0.01 0.11 -0.04 1.22 1.52 2duwA12 LEU 98 H 0.14 0.56 0.33 -0.55 8.37 8.86 2duwA12 LEU 98 HA 0.09 0.21 0.98 -0.75 4.35 4.88 2duwA12 LEU 98 HB2 0.01 0.02 -0.24 -0.04 1.64 1.39 2duwA12 LEU 98 HB3 0.01 -0.10 0.10 -0.04 1.64 1.61 2duwA12 LEU 98 HG -0.00 -0.06 -0.20 -0.04 1.64 1.34 2duwA12 LEU 98 HD13 -0.00 0.03 0.02 -0.04 0.93 0.93 2duwA12 LEU 98 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 2duwA12 TRP 99 H 0.19 0.73 0.41 -0.55 7.97 8.75 2duwA12 TRP 99 HA 0.01 0.36 1.16 -0.75 4.62 5.39 2duwA12 TRP 99 HB2 0.00 -0.03 -0.08 -0.04 3.23 3.08 2duwA12 TRP 99 HB3 0.02 -0.12 0.11 -0.04 3.23 3.20 2duwA12 TRP 99 HD1 0.10 0.05 0.06 -0.04 7.22 7.39 2duwA12 TRP 99 HE1 0.05 -0.26 -0.84 -0.04 10.20 9.11 2duwA12 TRP 99 HE3 0.01 -0.01 -0.17 -0.04 7.59 7.38 2duwA12 TRP 99 HZ2 0.02 -0.04 -0.19 -0.04 7.44 7.20 2duwA12 TRP 99 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.01 2duwA12 TRP 99 HH2 0.02 0.00 -0.09 -0.04 7.19 7.08 2duwA12 LEU 100 H -0.31 0.51 0.38 -0.55 8.37 8.41 2duwA12 LEU 100 HA 0.04 0.16 0.98 -0.75 4.35 4.77 2duwA12 LEU 100 HB2 -0.10 -0.09 0.21 -0.04 1.64 1.62 2duwA12 LEU 100 HB3 -0.01 -0.14 0.22 -0.04 1.64 1.67 2duwA12 LEU 100 HG -0.09 0.11 -0.19 -0.04 1.64 1.42 2duwA12 LEU 100 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2duwA12 LEU 100 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.73 2duwA12 GLN 101 H 0.06 0.02 0.16 -0.55 8.47 8.16 2duwA12 GLN 101 HA 0.18 0.18 0.72 -0.75 4.36 4.69 2duwA12 GLN 101 HB2 0.15 0.07 0.06 -0.04 2.15 2.38 2duwA12 GLN 101 HB3 0.07 -0.05 -0.04 -0.04 2.02 1.97 2duwA12 GLN 101 HG2 0.08 0.03 -0.02 -0.04 2.40 2.45 2duwA12 GLN 101 HG3 0.08 -0.08 0.08 -0.04 2.39 2.43 2duwA12 GLN 101 HE21 0.13 -0.05 0.00 -0.04 6.97 7.01 2duwA12 GLN 101 HE22 0.12 0.08 0.03 -0.04 7.69 7.87 2duwA12 LEU 102 H 0.09 0.14 0.05 -0.55 8.37 8.10 2duwA12 LEU 102 HA 0.02 -0.09 0.20 -0.75 4.35 3.73 2duwA12 LEU 102 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 2duwA12 LEU 102 HB3 0.03 0.07 -0.09 -0.04 1.64 1.61 2duwA12 LEU 102 HG 0.02 0.03 -0.06 -0.04 1.64 1.59 2duwA12 LEU 102 HD13 0.07 0.05 -0.22 -0.04 0.93 0.79 2duwA12 LEU 102 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2duwA12 GLY 103 H -0.00 0.14 0.18 -0.55 8.43 8.20 2duwA12 GLY 103 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 2duwA12 GLY 103 HA3 0.01 0.12 0.49 -0.51 4.01 4.12 2duwA12 VAL 104 H -0.01 0.07 0.01 -0.55 8.24 7.76 2duwA12 VAL 104 HA -0.00 0.18 0.94 -0.75 4.13 4.50 2duwA12 VAL 104 HB -0.01 0.05 0.16 -0.04 2.12 2.28 2duwA12 VAL 104 HG13 0.01 -0.06 -0.07 -0.04 0.97 0.81 2duwA12 VAL 104 HG23 0.03 0.05 -0.29 -0.04 0.95 0.70 2duwA12 ILE 105 H -0.01 0.25 0.07 -0.55 8.25 8.02 2duwA12 ILE 105 HA -0.02 0.13 0.83 -0.75 4.18 4.36 2duwA12 ILE 105 HB -0.01 0.03 0.11 -0.04 1.89 1.98 2duwA12 ILE 105 HG12 -0.03 0.07 -0.13 -0.04 1.49 1.37 2duwA12 ILE 105 HG13 -0.02 -0.13 -0.77 -0.04 1.21 0.25 2duwA12 ILE 105 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2duwA12 ILE 105 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 2duwA12 ASN 106 H -0.00 0.24 -0.04 -0.55 8.53 8.19 2duwA12 ASN 106 HA 0.02 0.26 1.00 -0.75 4.76 5.28 2duwA12 ASN 106 HB2 0.04 0.07 0.10 -0.04 2.88 3.05 2duwA12 ASN 106 HB3 0.10 -0.26 0.13 -0.04 2.79 2.71 2duwA12 ASN 106 HD21 0.12 -0.06 -0.02 -0.04 7.03 7.02 2duwA12 ASN 106 HD22 0.05 -0.05 -0.33 -0.04 7.74 7.37 2duwA12 GLU 107 H 0.01 0.34 0.01 -0.55 8.60 8.41 2duwA12 GLU 107 HA 0.02 0.10 0.34 -0.75 4.29 4.00 2duwA12 GLU 107 HB2 0.00 0.06 0.09 -0.04 2.09 2.21 2duwA12 GLU 107 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 2duwA12 GLU 107 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 2duwA12 GLU 107 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2duwA12 GLN 108 H 0.06 0.02 -0.41 -0.55 8.47 7.59 2duwA12 GLN 108 HA 0.18 0.19 0.51 -0.75 4.36 4.49 2duwA12 GLN 108 HB2 -0.02 -0.06 0.08 -0.04 2.15 2.11 2duwA12 GLN 108 HB3 0.10 0.05 -0.07 -0.04 2.02 2.07 2duwA12 GLN 108 HG2 -0.42 0.04 -0.00 -0.04 2.40 1.98 2duwA12 GLN 108 HG3 -0.01 0.06 0.03 -0.04 2.39 2.42 2duwA12 GLN 108 HE21 -0.09 -0.05 0.02 -0.04 6.97 6.81 2duwA12 GLN 108 HE22 -0.05 0.06 -0.01 -0.04 7.69 7.64 2duwA12 ALA 109 H 0.23 0.02 -0.10 -0.55 8.40 8.00 2duwA12 ALA 109 HA 0.22 0.12 0.38 -0.75 4.34 4.31 2duwA12 ALA 109 HB3 0.16 0.01 -0.06 -0.04 1.41 1.47 2duwA12 ALA 110 H 0.08 0.42 -0.38 -0.55 8.40 7.98 2duwA12 ALA 110 HA -0.00 0.07 0.42 -0.75 4.34 4.08 2duwA12 ALA 110 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 2duwA12 VAL 111 H 0.06 0.42 -0.08 -0.55 8.24 8.10 2duwA12 VAL 111 HA 0.02 0.07 0.49 -0.75 4.13 3.95 2duwA12 VAL 111 HB 0.05 0.07 0.18 -0.04 2.12 2.38 2duwA12 VAL 111 HG13 0.11 0.02 -0.01 -0.04 0.97 1.06 2duwA12 VAL 111 HG23 0.03 0.00 0.03 -0.04 0.95 0.97 2duwA12 LEU 112 H 0.07 0.40 -0.29 -0.55 8.37 8.00 2duwA12 LEU 112 HA -0.05 0.04 0.32 -0.75 4.35 3.90 2duwA12 LEU 112 HB2 -0.29 0.01 0.08 -0.04 1.64 1.40 2duwA12 LEU 112 HB3 -0.17 0.01 0.07 -0.04 1.64 1.50 2duwA12 LEU 112 HG -0.33 0.04 -0.36 -0.04 1.64 0.95 2duwA12 LEU 112 HD13 -0.41 0.00 0.02 -0.04 0.93 0.50 2duwA12 LEU 112 HD23 -1.16 -0.06 -0.02 -0.04 0.89 -0.39 2duwA12 ALA 113 H -0.04 0.22 -0.75 -0.55 8.40 7.28 2duwA12 ALA 113 HA -0.07 0.12 0.58 -0.75 4.34 4.21 2duwA12 ALA 113 HB3 -0.04 0.07 -0.08 -0.04 1.41 1.32 2duwA12 ARG 114 H -0.02 0.26 -0.02 -0.55 8.46 8.13 2duwA12 ARG 114 HA -0.01 0.10 0.38 -0.75 4.34 4.06 2duwA12 ARG 114 HB2 -0.00 0.00 0.25 -0.04 1.90 2.11 2duwA12 ARG 114 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.75 2duwA12 ARG 114 HG2 -0.00 0.02 0.06 -0.04 1.67 1.71 2duwA12 ARG 114 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 2duwA12 ARG 114 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 2duwA12 ARG 114 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2duwA12 GLU 115 H -0.02 0.43 -0.34 -0.55 8.60 8.13 2duwA12 GLU 115 HA -0.01 0.01 0.31 -0.75 4.29 3.85 2duwA12 GLU 115 HB2 -0.03 0.13 -0.02 -0.04 2.09 2.12 2duwA12 GLU 115 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.92 2duwA12 GLU 115 HG2 0.00 0.09 0.00 -0.04 2.34 2.39 2duwA12 GLU 115 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 2duwA12 ALA 116 H -0.03 0.27 -0.57 -0.55 8.40 7.53 2duwA12 ALA 116 HA -0.02 0.16 0.82 -0.75 4.34 4.55 2duwA12 ALA 116 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.36 2duwA12 GLY 117 H -0.02 0.33 0.06 -0.55 8.43 8.25 2duwA12 GLY 117 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2duwA12 GLY 117 HA3 -0.01 0.17 0.83 -0.51 4.01 4.49 2duwA12 LEU 118 H -0.02 0.12 -0.15 -0.55 8.37 7.77 2duwA12 LEU 118 HA -0.01 0.14 0.21 -0.75 4.35 3.94 2duwA12 LEU 118 HB2 -0.03 0.05 -0.01 -0.04 1.64 1.61 2duwA12 LEU 118 HB3 -0.03 -0.12 -0.25 -0.04 1.64 1.21 2duwA12 LEU 118 HG -0.00 -0.02 -0.42 -0.04 1.64 1.17 2duwA12 LEU 118 HD13 -0.02 0.03 -0.47 -0.04 0.93 0.42 2duwA12 LEU 118 HD23 -0.03 -0.03 -0.26 -0.04 0.89 0.53 2duwA12 SER 119 H 0.02 0.36 0.08 -0.55 8.46 8.37 2duwA12 SER 119 HA 0.01 0.14 0.74 -0.75 4.49 4.62 2duwA12 SER 119 HB2 0.05 0.21 0.38 -0.04 3.95 4.55 2duwA12 SER 119 HB3 0.07 -0.08 0.13 -0.04 3.93 4.01 2duwA12 VAL 120 H -0.01 0.28 0.15 -0.55 8.24 8.11 2duwA12 VAL 120 HA -0.03 0.09 0.73 -0.75 4.13 4.17 2duwA12 VAL 120 HB -0.03 0.05 0.01 -0.04 2.12 2.11 2duwA12 VAL 120 HG13 -0.03 0.03 0.11 -0.04 0.97 1.03 2duwA12 VAL 120 HG23 -0.05 -0.03 -0.16 -0.04 0.95 0.67 2duwA12 VAL 121 H -0.15 0.37 0.17 -0.55 8.24 8.08 2duwA12 VAL 121 HA -0.30 0.12 0.88 -0.75 4.13 4.06 2duwA12 VAL 121 HB -1.20 0.07 0.26 -0.04 2.12 1.20 2duwA12 VAL 121 HG13 -1.11 -0.01 -0.07 -0.04 0.97 -0.26 2duwA12 VAL 121 HG23 -0.05 0.03 -0.26 -0.04 0.95 0.63 2duwA12 MET 122 H -0.25 0.20 0.09 -0.55 8.47 7.96 2duwA12 MET 122 HA -0.27 0.08 0.94 -0.75 4.52 4.51 2duwA12 MET 122 HB2 -0.09 0.16 0.18 -0.04 2.15 2.36 2duwA12 MET 122 HB3 -0.11 -0.07 -0.04 -0.04 2.03 1.77 2duwA12 MET 122 HG2 -0.11 0.07 -0.12 -0.04 2.63 2.43 2duwA12 MET 122 HG3 -0.06 -0.05 0.09 -0.04 2.56 2.50 2duwA12 MET 122 HE3 -0.05 0.03 -0.04 -0.04 2.10 1.99 2duwA12 ASP 123 H -0.10 0.22 0.17 -0.55 8.40 8.14 2duwA12 ASP 123 HA -0.04 -0.27 0.44 -0.75 4.63 4.01 2duwA12 ASP 123 HB2 -0.06 0.05 -0.12 -0.04 2.71 2.54 2duwA12 ASP 123 HB3 -0.07 0.21 0.15 -0.04 2.70 2.95 2duwA12 ARG 124 H -0.15 0.16 -0.46 -0.55 8.46 7.45 2duwA12 ARG 124 HA 0.07 0.10 0.66 -0.75 4.34 4.42 2duwA12 ARG 124 HB2 -0.68 -0.01 -0.24 -0.04 1.90 0.92 2duwA12 ARG 124 HB3 0.30 0.00 -0.13 -0.04 1.80 1.93 2duwA12 ARG 124 HG2 -0.14 0.17 -0.66 -0.04 1.67 0.99 2duwA12 ARG 124 HG3 -0.19 -0.03 -0.15 -0.04 1.67 1.26 2duwA12 ARG 124 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.26 2duwA12 ARG 124 HD3 0.07 -0.07 0.15 -0.04 3.22 3.33 2duwA12 CYS 125 H 0.23 0.23 0.11 -0.55 8.50 8.52 2duwA12 CYS 125 HA 0.46 0.36 0.98 -0.75 4.58 5.63 2duwA12 CYS 125 HB2 0.11 -0.03 0.00 -0.04 2.97 3.02 2duwA12 CYS 125 HB3 0.07 -0.15 0.03 -0.04 2.97 2.88 2duwA12 PRO 126 HA -0.06 0.13 0.40 -0.51 4.44 4.39 2duwA12 PRO 126 HB2 -0.03 0.10 -0.06 -0.04 2.28 2.25 2duwA12 PRO 126 HB3 -0.36 0.09 0.03 -0.04 2.02 1.74 2duwA12 PRO 126 HG2 0.10 0.02 0.02 -0.04 2.03 2.13 2duwA12 PRO 126 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 2duwA12 PRO 126 HD2 0.22 0.07 0.23 -0.04 3.68 4.16 2duwA12 PRO 126 HD3 0.20 0.26 0.13 -0.04 3.65 4.21 2duwA12 ALA 127 H -0.02 0.10 -0.23 -0.55 8.40 7.70 2duwA12 ALA 127 HA -0.64 0.15 0.37 -0.75 4.34 3.47 2duwA12 ALA 127 HB3 -0.33 0.01 0.01 -0.04 1.41 1.06 2duwA12 ILE 128 H -0.01 0.07 -0.29 -0.55 8.25 7.47 2duwA12 ILE 128 HA -0.03 0.23 0.73 -0.75 4.18 4.36 2duwA12 ILE 128 HB 0.03 0.01 -0.00 -0.04 1.89 1.89 2duwA12 ILE 128 HG12 -0.04 0.09 -0.12 -0.04 1.49 1.38 2duwA12 ILE 128 HG13 -0.03 -0.15 -0.08 -0.04 1.21 0.91 2duwA12 ILE 128 HG23 0.01 0.02 0.01 -0.04 0.93 0.92 2duwA12 ILE 128 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.81 2duwA12 GLU 129 H 0.05 0.11 -0.17 -0.55 8.60 8.04 2duwA12 GLU 129 HA 0.06 0.10 0.47 -0.75 4.29 4.17 2duwA12 GLU 129 HB2 0.15 0.10 0.05 -0.04 2.09 2.35 2duwA12 GLU 129 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2duwA12 GLU 129 HG2 0.10 0.02 0.05 -0.04 2.34 2.47 2duwA12 GLU 129 HG3 0.21 -0.04 -0.07 -0.04 2.34 2.39 2duwA12 LEU 130 H 0.04 0.35 -0.29 -0.55 8.37 7.92 2duwA12 LEU 130 HA 0.03 0.09 0.45 -0.75 4.35 4.17 2duwA12 LEU 130 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 2duwA12 LEU 130 HB3 0.15 0.16 0.13 -0.04 1.64 2.04 2duwA12 LEU 130 HG 0.10 -0.04 -0.22 -0.04 1.64 1.44 2duwA12 LEU 130 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.83 2duwA12 LEU 130 HD23 0.21 0.01 -0.02 -0.04 0.89 1.05 2duwA12 PRO 131 HA 0.04 -0.19 0.49 -0.51 4.44 4.26 2duwA12 PRO 131 HB2 0.01 0.07 0.02 -0.04 2.28 2.34 2duwA12 PRO 131 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2duwA12 PRO 131 HG2 0.00 0.12 0.03 -0.04 2.03 2.14 2duwA12 PRO 131 HG3 -0.01 0.12 0.15 -0.04 2.03 2.24 2duwA12 PRO 131 HD2 0.03 -0.22 -0.52 -0.04 3.68 2.93 2duwA12 PRO 131 HD3 0.06 0.16 0.11 -0.04 3.65 3.94 2duwA12 ARG 132 H 0.03 0.14 -1.04 -0.55 8.46 7.03 2duwA12 ARG 132 HA 0.02 0.02 0.30 -0.75 4.34 3.93 2duwA12 ARG 132 HB2 0.04 -0.08 0.08 -0.04 1.90 1.89 2duwA12 ARG 132 HB3 0.04 0.04 0.15 -0.04 1.80 1.99 2duwA12 ARG 132 HG2 0.03 0.07 -0.02 -0.04 1.67 1.72 2duwA12 ARG 132 HG3 0.03 -0.04 -0.37 -0.04 1.67 1.26 2duwA12 ARG 132 HD2 0.05 -0.08 -0.02 -0.04 3.22 3.12 2duwA12 ARG 132 HD3 0.06 -0.09 0.11 -0.04 3.22 3.25 2duwA12 LEU 133 H 0.03 0.17 -0.47 -0.55 8.37 7.56 2duwA12 LEU 133 HA 0.02 0.16 0.74 -0.75 4.35 4.52 2duwA12 LEU 133 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 2duwA12 LEU 133 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 2duwA12 LEU 133 HG 0.02 0.03 -0.02 -0.04 1.64 1.63 2duwA12 LEU 133 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 2duwA12 LEU 133 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 2duwA12 GLY 134 H 0.03 -0.10 -0.08 -0.55 8.43 7.73 2duwA12 GLY 134 HA2 0.02 0.03 0.32 -0.51 4.01 3.88 2duwA12 GLY 134 HA3 0.02 0.20 0.83 -0.51 4.01 4.54 2duwA12 LEU 135 H 0.03 -0.09 0.16 -0.55 8.37 7.93 2duwA12 LEU 135 HA 0.02 0.26 0.87 -0.75 4.35 4.75 2duwA12 LEU 135 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 2duwA12 LEU 135 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 2duwA12 LEU 135 HG 0.02 0.04 -0.03 -0.04 1.64 1.63 2duwA12 LEU 135 HD13 0.02 0.00 -0.33 -0.04 0.93 0.59 2duwA12 LEU 135 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2duwA12 ALA 136 H 0.05 -0.16 0.05 -0.55 8.40 7.79 2duwA12 ALA 136 HA 0.07 0.06 0.33 -0.75 4.34 4.04 2duwA12 ALA 136 HB3 0.08 0.00 0.02 -0.04 1.41 1.47 2duwA12 LYS 137 H 0.05 0.11 0.09 -0.55 8.42 8.12 2duwA12 LYS 137 HA 0.03 0.15 0.18 -0.75 4.32 3.93 2duwA12 LYS 137 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 2duwA12 LYS 137 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2duwA12 LYS 137 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 2duwA12 LYS 137 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2duwA12 LYS 137 HD2 0.03 0.01 0.07 -0.04 1.69 1.76 2duwA12 LYS 137 HD3 0.03 -0.02 0.06 -0.04 1.68 1.72 2duwA12 LYS 137 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 2duwA12 LYS 137 HE3 0.01 0.05 0.04 -0.04 2.99 3.05