============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 21 0.900 -4.221 -2.148 -3.422 -99.200 -91.000 TYR 22 0.840 -0.499 -3.793 1.386 -99.200 -91.000 TYR 37 0.840 -14.070 0.901 1.079 -99.200 -91.000 HIS 43 0.900 -10.888 5.411 3.061 -99.200 -91.000 HIS 49 0.900 -13.205 9.559 3.248 -99.200 -91.000 PHE 54 1.000 1.518 4.106 10.645 -99.200 -91.000 HIS 69 0.900 -7.004 -7.500 19.201 -99.200 -91.000 PHE 81 1.000 -8.037 -12.584 9.962 -99.200 -91.000 TYR 84 0.840 5.509 -8.587 8.044 -99.200 -91.000 TYR 85 0.840 -0.175 -8.706 13.980 -99.200 -91.000 HIS 90 0.900 -1.750 -0.967 14.151 -99.200 -91.000 PHE 92 1.000 -3.658 -7.783 9.938 -99.200 -91.000 TYR 99 0.840 12.407 -3.520 3.797 -99.200 -91.000 HIS 100 0.900 7.712 -1.505 10.200 -99.200 -91.000 PHE 115 1.000 15.078 -2.903 -2.631 -99.200 -91.000 PHE 116 1.000 20.711 2.500 0.286 -99.200 -91.000 HIS 117 0.900 15.556 4.983 6.281 -99.200 -91.000 HIS 133 0.900 21.404 8.268 -1.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dktA14 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 2dktA14 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 2dktA14 SER 2 H 0.00 0.15 0.13 -0.55 8.46 8.20 2dktA14 SER 2 HA 0.00 0.17 0.96 -0.75 4.49 4.87 2dktA14 SER 2 HB2 0.00 -0.03 0.06 -0.04 3.95 3.95 2dktA14 SER 2 HB3 0.00 0.07 0.05 -0.04 3.93 4.01 2dktA14 SER 3 H 0.00 0.14 0.17 -0.55 8.46 8.23 2dktA14 SER 3 HA 0.00 0.21 0.93 -0.75 4.49 4.87 2dktA14 SER 3 HB2 0.00 -0.02 0.15 -0.04 3.95 4.05 2dktA14 SER 3 HB3 0.00 0.01 -0.06 -0.04 3.93 3.84 2dktA14 GLY 4 H 0.00 0.16 0.19 -0.55 8.43 8.23 2dktA14 GLY 4 HA2 0.00 0.22 0.96 -0.51 4.01 4.68 2dktA14 GLY 4 HA3 0.00 0.02 0.30 -0.51 4.01 3.83 2dktA14 SER 5 H 0.00 0.29 0.22 -0.55 8.46 8.42 2dktA14 SER 5 HA 0.00 0.07 0.49 -0.75 4.49 4.30 2dktA14 SER 5 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 2dktA14 SER 5 HB3 0.00 0.14 -0.15 -0.04 3.93 3.88 2dktA14 SER 6 H 0.00 0.16 0.18 -0.55 8.46 8.25 2dktA14 SER 6 HA 0.00 0.21 0.97 -0.75 4.49 4.91 2dktA14 SER 6 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 2dktA14 SER 6 HB3 0.00 0.01 0.01 -0.04 3.93 3.90 2dktA14 GLY 7 H 0.00 0.29 0.22 -0.55 8.43 8.39 2dktA14 GLY 7 HA2 0.00 0.08 0.55 -0.51 4.01 4.13 2dktA14 GLY 7 HA3 0.00 0.05 0.27 -0.51 4.01 3.81 2dktA14 GLY 8 H 0.00 0.09 0.08 -0.55 8.43 8.05 2dktA14 GLY 8 HA2 0.00 -0.00 0.41 -0.51 4.01 3.91 2dktA14 GLY 8 HA3 0.00 0.21 0.87 -0.51 4.01 4.59 2dktA14 VAL 9 H 0.00 0.10 0.18 -0.55 8.24 7.98 2dktA14 VAL 9 HA 0.00 0.20 0.89 -0.75 4.13 4.47 2dktA14 VAL 9 HB 0.00 0.08 0.08 -0.04 2.12 2.24 2dktA14 VAL 9 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2dktA14 VAL 9 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.91 2dktA14 ARG 10 H 0.00 0.19 0.20 -0.55 8.46 8.30 2dktA14 ARG 10 HA 0.00 0.20 0.86 -0.75 4.34 4.65 2dktA14 ARG 10 HB2 0.00 -0.01 0.01 -0.04 1.90 1.86 2dktA14 ARG 10 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 2dktA14 ARG 10 HG2 0.00 0.09 -0.00 -0.04 1.67 1.71 2dktA14 ARG 10 HG3 0.00 0.01 -0.28 -0.04 1.67 1.35 2dktA14 ARG 10 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2dktA14 ARG 10 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2dktA14 ASN 11 H 0.00 0.29 0.22 -0.55 8.53 8.49 2dktA14 ASN 11 HA 0.00 0.11 0.50 -0.75 4.76 4.61 2dktA14 ASN 11 HB2 0.00 -0.03 -0.22 -0.04 2.88 2.59 2dktA14 ASN 11 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.71 2dktA14 ASN 11 HD21 0.00 -0.05 0.08 -0.04 7.03 7.02 2dktA14 ASN 11 HD22 0.00 -0.00 0.05 -0.04 7.74 7.75 2dktA14 LEU 12 H -0.00 0.22 0.11 -0.55 8.37 8.15 2dktA14 LEU 12 HA -0.00 0.12 0.96 -0.75 4.35 4.67 2dktA14 LEU 12 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.54 2dktA14 LEU 12 HB3 -0.00 -0.03 0.11 -0.04 1.64 1.68 2dktA14 LEU 12 HG -0.00 0.35 -0.20 -0.04 1.64 1.74 2dktA14 LEU 12 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2dktA14 LEU 12 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2dktA14 ALA 13 H -0.01 0.11 0.11 -0.55 8.40 8.06 2dktA14 ALA 13 HA -0.01 0.03 0.38 -0.75 4.34 3.99 2dktA14 ALA 13 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2dktA14 GLN 14 H -0.01 0.19 0.22 -0.55 8.47 8.32 2dktA14 GLN 14 HA -0.00 0.14 0.69 -0.75 4.36 4.43 2dktA14 GLN 14 HB2 -0.00 -0.04 -0.04 -0.04 2.15 2.03 2dktA14 GLN 14 HB3 0.00 0.00 -0.09 -0.04 2.02 1.89 2dktA14 GLN 14 HG2 -0.00 0.21 -0.24 -0.04 2.40 2.33 2dktA14 GLN 14 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.26 2dktA14 GLN 14 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 2dktA14 GLN 14 HE22 -0.00 -0.06 0.04 -0.04 7.69 7.63 2dktA14 GLY 15 H 0.00 0.16 0.11 -0.55 8.43 8.15 2dktA14 GLY 15 HA2 -0.00 0.15 0.79 -0.51 4.01 4.43 2dktA14 GLY 15 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 2dktA14 PRO 16 HA 0.02 0.06 0.41 -0.51 4.44 4.42 2dktA14 PRO 16 HB2 0.04 -0.10 -0.01 -0.04 2.28 2.17 2dktA14 PRO 16 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 2dktA14 PRO 16 HG2 0.02 -0.00 0.04 -0.04 2.03 2.05 2dktA14 PRO 16 HG3 0.00 0.00 0.09 -0.04 2.03 2.08 2dktA14 PRO 16 HD2 -0.00 0.07 0.30 -0.04 3.68 4.01 2dktA14 PRO 16 HD3 -0.01 0.40 0.29 -0.04 3.65 4.30 2dktA14 ARG 17 H 0.04 0.16 0.10 -0.55 8.46 8.20 2dktA14 ARG 17 HA 0.06 0.15 0.88 -0.75 4.34 4.68 2dktA14 ARG 17 HB2 0.04 -0.02 0.17 -0.04 1.90 2.05 2dktA14 ARG 17 HB3 0.03 0.05 -0.05 -0.04 1.80 1.79 2dktA14 ARG 17 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 2dktA14 ARG 17 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 2dktA14 ARG 17 HD2 0.02 0.11 -0.06 -0.04 3.22 3.25 2dktA14 ARG 17 HD3 0.02 -0.17 0.09 -0.04 3.22 3.13 2dktA14 GLY 18 H 0.07 -0.07 -0.07 -0.55 8.43 7.81 2dktA14 GLY 18 HA2 0.11 -0.03 0.63 -0.51 4.01 4.21 2dktA14 GLY 18 HA3 0.08 0.14 1.08 -0.51 4.01 4.80 2dktA14 CYS 19 H 0.12 0.15 0.26 -0.55 8.50 8.48 2dktA14 CYS 19 HA 0.03 0.23 0.74 -0.75 4.58 4.82 2dktA14 CYS 19 HB2 0.05 -0.07 0.19 -0.04 2.97 3.10 2dktA14 CYS 19 HB3 0.10 0.06 0.12 -0.04 2.97 3.21 2dktA14 GLU 20 H -0.11 0.15 0.13 -0.55 8.60 8.23 2dktA14 GLU 20 HA -0.10 0.12 0.28 -0.75 4.29 3.84 2dktA14 GLU 20 HB2 -0.16 0.06 0.07 -0.04 2.09 2.02 2dktA14 GLU 20 HB3 -0.15 0.01 0.12 -0.04 1.99 1.94 2dktA14 GLU 20 HG2 -0.69 0.04 -0.27 -0.04 2.34 1.38 2dktA14 GLU 20 HG3 -0.31 0.06 -0.06 -0.04 2.34 1.99 2dktA14 HIS 21 H -0.28 -0.11 -0.48 -0.55 8.41 7.00 2dktA14 HIS 21 HA -0.39 0.11 0.40 -0.75 4.63 4.00 2dktA14 HIS 21 HB2 -0.09 -0.12 0.09 -0.04 3.26 3.10 2dktA14 HIS 21 HB3 -0.61 0.03 -0.01 -0.04 3.20 2.57 2dktA14 HIS 21 HD2 -0.14 0.08 -0.03 -0.04 6.97 6.83 2dktA14 HIS 21 HE1 -0.00 0.05 -0.05 -0.04 7.75 7.70 2dktA14 TYR 22 H 0.11 0.02 -0.01 -0.55 8.29 7.86 2dktA14 TYR 22 HA 0.06 0.17 0.74 -0.75 4.56 4.77 2dktA14 TYR 22 HB2 0.09 -0.03 -0.01 -0.04 3.06 3.07 2dktA14 TYR 22 HB3 0.08 0.08 0.01 -0.04 2.98 3.10 2dktA14 TYR 22 HD2 0.04 -0.05 -0.05 -0.04 7.15 7.05 2dktA14 TYR 22 HE2 -0.04 -0.06 -0.06 -0.04 6.85 6.65 2dktA14 ASP 23 H 0.18 0.05 0.17 -0.55 8.40 8.25 2dktA14 ASP 23 HA 0.11 0.14 0.75 -0.75 4.63 4.88 2dktA14 ASP 23 HB2 0.11 -0.35 0.30 -0.04 2.71 2.72 2dktA14 ASP 23 HB3 0.09 0.08 0.10 -0.04 2.70 2.92 2dktA14 ARG 24 H 0.15 0.17 0.25 -0.55 8.46 8.47 2dktA14 ARG 24 HA 0.18 0.30 0.73 -0.75 4.34 4.80 2dktA14 ARG 24 HB2 0.19 -0.07 0.11 -0.04 1.90 2.10 2dktA14 ARG 24 HB3 0.29 0.36 0.08 -0.04 1.80 2.48 2dktA14 ARG 24 HG2 0.23 -0.05 -0.11 -0.04 1.67 1.69 2dktA14 ARG 24 HG3 0.16 -0.17 0.10 -0.04 1.67 1.72 2dktA14 ARG 24 HD2 0.15 -0.05 0.07 -0.04 3.22 3.35 2dktA14 ARG 24 HD3 0.14 0.31 0.14 -0.04 3.22 3.77 2dktA14 ALA 25 H 0.25 0.23 0.07 -0.55 8.40 8.41 2dktA14 ALA 25 HA 0.12 0.21 0.83 -0.75 4.34 4.75 2dktA14 ALA 25 HB3 0.17 0.01 0.04 -0.04 1.41 1.59 2dktA14 CYS 26 H 0.03 0.24 -0.36 -0.55 8.50 7.87 2dktA14 CYS 26 HA -0.15 0.05 0.79 -0.75 4.58 4.52 2dktA14 CYS 26 HB2 -0.70 0.12 -0.13 -0.04 2.97 2.22 2dktA14 CYS 26 HB3 -1.77 -0.10 -0.28 -0.04 2.97 0.78 2dktA14 LEU 27 H -0.08 0.32 0.08 -0.55 8.37 8.14 2dktA14 LEU 27 HA 0.02 0.28 0.61 -0.75 4.35 4.50 2dktA14 LEU 27 HB2 -0.03 -0.00 -0.08 -0.04 1.64 1.49 2dktA14 LEU 27 HB3 -0.00 -0.03 -0.38 -0.04 1.64 1.18 2dktA14 LEU 27 HG 0.02 -0.15 -0.85 -0.04 1.64 0.63 2dktA14 LEU 27 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.64 2dktA14 LEU 27 HD23 -0.05 0.04 -0.20 -0.04 0.89 0.63 2dktA14 LEU 28 H 0.03 0.41 0.14 -0.55 8.37 8.41 2dktA14 LEU 28 HA -0.01 0.13 0.76 -0.75 4.35 4.47 2dktA14 LEU 28 HB2 -0.03 0.13 0.04 -0.04 1.64 1.74 2dktA14 LEU 28 HB3 0.00 0.03 0.10 -0.04 1.64 1.74 2dktA14 LEU 28 HG 0.03 -0.02 0.03 -0.04 1.64 1.65 2dktA14 LEU 28 HD13 -0.05 0.00 -0.26 -0.04 0.93 0.59 2dktA14 LEU 28 HD23 -0.04 -0.05 -0.04 -0.04 0.89 0.71 2dktA14 LYS 29 H -0.02 0.26 0.06 -0.55 8.42 8.17 2dktA14 LYS 29 HA 0.02 0.10 0.36 -0.75 4.32 4.05 2dktA14 LYS 29 HB2 -0.01 0.01 -0.10 -0.04 1.87 1.73 2dktA14 LYS 29 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.65 2dktA14 LYS 29 HG2 -0.00 -0.03 -0.18 -0.04 1.46 1.21 2dktA14 LYS 29 HG3 0.01 -0.03 -0.30 -0.04 1.46 1.10 2dktA14 LYS 29 HD2 0.00 -0.01 -0.19 -0.04 1.69 1.45 2dktA14 LYS 29 HD3 0.01 0.01 -0.15 -0.04 1.68 1.51 2dktA14 LYS 29 HE2 0.03 -0.09 -0.45 -0.04 2.99 2.44 2dktA14 LYS 29 HE3 0.04 0.12 -0.50 -0.04 2.99 2.60 2dktA14 ALA 30 H 0.05 0.56 0.21 -0.55 8.40 8.67 2dktA14 ALA 30 HA -0.06 0.26 0.96 -0.75 4.34 4.74 2dktA14 ALA 30 HB3 0.01 -0.08 0.14 -0.04 1.41 1.43 2dktA14 PRO 31 HA 0.00 0.12 0.36 -0.51 4.44 4.42 2dktA14 PRO 31 HB2 -0.00 0.07 0.08 -0.04 2.28 2.38 2dktA14 PRO 31 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2dktA14 PRO 31 HG2 -0.02 0.00 0.01 -0.04 2.03 1.99 2dktA14 PRO 31 HG3 -0.02 0.03 0.02 -0.04 2.03 2.01 2dktA14 PRO 31 HD2 -0.07 0.07 0.30 -0.04 3.68 3.94 2dktA14 PRO 31 HD3 -0.03 0.32 0.09 -0.04 3.65 3.98 2dktA14 CYS 32 H 0.01 -0.10 -0.82 -0.55 8.50 7.05 2dktA14 CYS 32 HA 0.02 0.24 0.77 -0.75 4.58 4.86 2dktA14 CYS 32 HB2 0.14 0.07 -0.06 -0.04 2.97 3.08 2dktA14 CYS 32 HB3 0.07 0.03 0.02 -0.04 2.97 3.04 2dktA14 CYS 33 H 0.14 -0.03 0.04 -0.55 8.50 8.11 2dktA14 CYS 33 HA 0.05 0.28 0.86 -0.75 4.58 5.02 2dktA14 CYS 33 HB2 0.17 0.06 0.09 -0.04 2.97 3.25 2dktA14 CYS 33 HB3 0.21 0.04 -0.04 -0.04 2.97 3.14 2dktA14 ASP 34 H 0.07 0.23 0.08 -0.55 8.40 8.23 2dktA14 ASP 34 HA 0.04 0.06 0.32 -0.75 4.63 4.29 2dktA14 ASP 34 HB2 0.03 -0.02 -0.14 -0.04 2.71 2.54 2dktA14 ASP 34 HB3 0.04 0.25 -0.01 -0.04 2.70 2.94 2dktA14 LYS 35 H 0.13 -0.04 -0.08 -0.55 8.42 7.89 2dktA14 LYS 35 HA 0.08 0.27 0.86 -0.75 4.32 4.77 2dktA14 LYS 35 HB2 0.40 -0.09 -0.07 -0.04 1.87 2.06 2dktA14 LYS 35 HB3 0.28 0.01 -0.01 -0.04 1.79 2.03 2dktA14 LYS 35 HG2 0.12 0.11 -0.16 -0.04 1.46 1.48 2dktA14 LYS 35 HG3 0.19 0.02 -0.26 -0.04 1.46 1.37 2dktA14 LYS 35 HD2 0.17 0.02 -0.03 -0.04 1.69 1.81 2dktA14 LYS 35 HD3 0.40 -0.02 -0.06 -0.04 1.68 1.96 2dktA14 LYS 35 HE2 0.14 0.02 -0.01 -0.04 2.99 3.10 2dktA14 LYS 35 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.96 2dktA14 LEU 36 H -0.01 0.23 0.07 -0.55 8.37 8.11 2dktA14 LEU 36 HA 0.09 0.35 0.84 -0.75 4.35 4.88 2dktA14 LEU 36 HB2 -0.04 -0.00 0.00 -0.04 1.64 1.56 2dktA14 LEU 36 HB3 -0.02 -0.01 -0.25 -0.04 1.64 1.31 2dktA14 LEU 36 HG 0.02 -0.04 -0.47 -0.04 1.64 1.11 2dktA14 LEU 36 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 2dktA14 LEU 36 HD23 -0.01 -0.00 -0.65 -0.04 0.89 0.19 2dktA14 TYR 37 H 0.22 0.45 0.06 -0.55 8.29 8.47 2dktA14 TYR 37 HA 0.03 0.21 0.91 -0.75 4.56 4.96 2dktA14 TYR 37 HB2 0.07 0.04 -0.02 -0.04 3.06 3.10 2dktA14 TYR 37 HB3 0.04 -0.12 -0.04 -0.04 2.98 2.82 2dktA14 TYR 37 HD2 0.06 -0.08 -0.30 -0.04 7.15 6.79 2dktA14 TYR 37 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.74 2dktA14 THR 38 H 0.11 0.17 0.12 -0.55 8.28 8.14 2dktA14 THR 38 HA 0.08 0.09 0.31 -0.75 4.39 4.11 2dktA14 THR 38 HB 0.15 -0.15 0.18 -0.04 4.32 4.45 2dktA14 THR 38 HG23 0.11 0.01 0.02 -0.04 1.22 1.33 2dktA14 CYS 39 H 0.13 0.01 -0.04 -0.55 8.50 8.05 2dktA14 CYS 39 HA 0.07 0.38 0.95 -0.75 4.58 5.23 2dktA14 CYS 39 HB2 0.18 0.03 0.17 -0.04 2.97 3.31 2dktA14 CYS 39 HB3 0.24 0.09 -0.04 -0.04 2.97 3.23 2dktA14 ARG 40 H -0.03 0.27 0.17 -0.55 8.46 8.31 2dktA14 ARG 40 HA -0.05 0.12 0.38 -0.75 4.34 4.04 2dktA14 ARG 40 HB2 -0.10 0.11 -0.06 -0.04 1.90 1.81 2dktA14 ARG 40 HB3 -0.11 0.11 0.12 -0.04 1.80 1.89 2dktA14 ARG 40 HG2 -0.12 0.08 0.00 -0.04 1.67 1.58 2dktA14 ARG 40 HG3 -0.04 -0.27 0.04 -0.04 1.67 1.36 2dktA14 ARG 40 HD2 -0.04 -0.00 -0.13 -0.04 3.22 3.00 2dktA14 ARG 40 HD3 -0.05 -0.04 -0.66 -0.04 3.22 2.42 2dktA14 LEU 41 H -0.05 0.05 -0.21 -0.55 8.37 7.62 2dktA14 LEU 41 HA -0.10 0.16 0.40 -0.75 4.35 4.05 2dktA14 LEU 41 HB2 -0.69 -0.09 0.00 -0.04 1.64 0.82 2dktA14 LEU 41 HB3 -0.35 0.09 0.01 -0.04 1.64 1.35 2dktA14 LEU 41 HG 0.06 -0.08 0.03 -0.04 1.64 1.61 2dktA14 LEU 41 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2dktA14 LEU 41 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 2dktA14 CYS 42 H -0.12 0.04 -0.39 -0.55 8.50 7.48 2dktA14 CYS 42 HA -0.02 0.10 0.40 -0.75 4.58 4.30 2dktA14 CYS 42 HB2 0.10 0.05 0.13 -0.04 2.97 3.22 2dktA14 CYS 42 HB3 0.18 0.07 -0.04 -0.04 2.97 3.15 2dktA14 HIS 43 H -0.01 0.37 -0.15 -0.55 8.41 8.06 2dktA14 HIS 43 HA -1.11 0.02 0.22 -0.75 4.63 3.00 2dktA14 HIS 43 HB2 -0.24 -0.01 0.03 -0.04 3.26 2.99 2dktA14 HIS 43 HB3 -0.21 0.18 0.13 -0.04 3.20 3.26 2dktA14 HIS 43 HD2 -0.23 -0.03 -0.12 -0.04 6.97 6.54 2dktA14 HIS 43 HE1 -0.62 0.02 -0.67 -0.04 7.75 6.44 2dktA14 ASP 44 H -0.04 0.24 -0.21 -0.55 8.40 7.84 2dktA14 ASP 44 HA -0.34 0.22 0.32 -0.75 4.63 4.08 2dktA14 ASP 44 HB2 -0.02 -0.12 0.11 -0.04 2.71 2.63 2dktA14 ASP 44 HB3 -0.06 0.04 0.11 -0.04 2.70 2.74 2dktA14 THR 45 H -0.13 0.22 -0.33 -0.55 8.28 7.50 2dktA14 THR 45 HA -0.06 0.01 0.43 -0.75 4.39 4.01 2dktA14 THR 45 HB -0.03 0.07 0.22 -0.04 4.32 4.54 2dktA14 THR 45 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 2dktA14 ASN 46 H -0.23 0.58 -0.19 -0.55 8.53 8.15 2dktA14 ASN 46 HA -0.05 0.13 0.81 -0.75 4.76 4.90 2dktA14 ASN 46 HB2 -0.08 -0.02 0.03 -0.04 2.88 2.77 2dktA14 ASN 46 HB3 0.14 -0.06 0.18 -0.04 2.79 3.00 2dktA14 ASN 46 HD21 0.08 0.11 -0.09 -0.04 7.03 7.09 2dktA14 ASN 46 HD22 0.11 -0.08 -0.05 -0.04 7.74 7.67 2dktA14 GLU 47 H -0.26 0.51 -0.46 -0.55 8.60 7.84 2dktA14 GLU 47 HA -0.18 0.03 0.68 -0.75 4.29 4.07 2dktA14 GLU 47 HB2 -1.02 0.14 -0.17 -0.04 2.09 1.00 2dktA14 GLU 47 HB3 -0.74 -0.28 0.07 -0.04 1.99 1.00 2dktA14 GLU 47 HG2 -0.78 0.07 -0.53 -0.04 2.34 1.06 2dktA14 GLU 47 HG3 -1.09 -0.19 -0.15 -0.04 2.34 0.87 2dktA14 ASP 48 H -0.01 0.05 0.16 -0.55 8.40 8.05 2dktA14 ASP 48 HA -0.03 0.22 0.72 -0.75 4.63 4.78 2dktA14 ASP 48 HB2 0.04 -0.00 0.03 -0.04 2.71 2.74 2dktA14 ASP 48 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2dktA14 HIS 49 H 0.01 -0.05 0.01 -0.55 8.41 7.83 2dktA14 HIS 49 HA 0.01 0.21 0.83 -0.75 4.63 4.92 2dktA14 HIS 49 HB2 0.05 0.04 0.07 -0.04 3.26 3.38 2dktA14 HIS 49 HB3 0.02 0.02 0.00 -0.04 3.20 3.19 2dktA14 HIS 49 HD2 0.13 0.07 -0.22 -0.04 6.97 6.91 2dktA14 HIS 49 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 2dktA14 GLN 50 H 0.12 0.14 0.13 -0.55 8.47 8.31 2dktA14 GLN 50 HA 0.05 0.16 0.80 -0.75 4.36 4.60 2dktA14 GLN 50 HB2 0.02 0.03 0.06 -0.04 2.15 2.21 2dktA14 GLN 50 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 2dktA14 GLN 50 HG2 0.05 -0.06 -0.03 -0.04 2.40 2.32 2dktA14 GLN 50 HG3 0.02 0.04 -0.34 -0.04 2.39 2.07 2dktA14 GLN 50 HE21 0.03 -0.05 -0.07 -0.04 6.97 6.84 2dktA14 GLN 50 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2dktA14 LEU 51 H 0.01 0.18 0.15 -0.55 8.37 8.17 2dktA14 LEU 51 HA -0.13 0.14 0.91 -0.75 4.35 4.52 2dktA14 LEU 51 HB2 -1.09 -0.05 -0.01 -0.04 1.64 0.45 2dktA14 LEU 51 HB3 -0.52 0.01 0.10 -0.04 1.64 1.19 2dktA14 LEU 51 HG -0.19 -0.05 0.09 -0.04 1.64 1.45 2dktA14 LEU 51 HD13 -0.28 -0.02 0.00 -0.04 0.93 0.59 2dktA14 LEU 51 HD23 -0.14 -0.02 -0.25 -0.04 0.89 0.43 2dktA14 ASP 52 H -0.07 0.09 0.18 -0.55 8.40 8.05 2dktA14 ASP 52 HA 0.00 0.16 0.63 -0.75 4.63 4.67 2dktA14 ASP 52 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 2dktA14 ASP 52 HB3 0.07 -0.26 0.16 -0.04 2.70 2.63 2dktA14 ARG 53 H -0.04 0.12 0.24 -0.55 8.46 8.23 2dktA14 ARG 53 HA -0.17 0.22 0.87 -0.75 4.34 4.50 2dktA14 ARG 53 HB2 -0.36 0.06 0.15 -0.04 1.90 1.71 2dktA14 ARG 53 HB3 -0.22 -0.05 0.04 -0.04 1.80 1.53 2dktA14 ARG 53 HG2 -0.51 -0.10 0.10 -0.04 1.67 1.11 2dktA14 ARG 53 HG3 -1.51 0.12 -0.16 -0.04 1.67 0.08 2dktA14 ARG 53 HD2 -0.18 -0.02 0.03 -0.04 3.22 3.01 2dktA14 ARG 53 HD3 -0.29 0.06 0.03 -0.04 3.22 2.98 2dktA14 PHE 54 H 0.09 -0.23 0.11 -0.55 8.34 7.76 2dktA14 PHE 54 HA 0.20 0.41 0.87 -0.75 4.62 5.35 2dktA14 PHE 54 HB2 0.03 -0.14 0.11 -0.04 3.15 3.11 2dktA14 PHE 54 HB3 0.06 0.09 0.05 -0.04 3.06 3.22 2dktA14 PHE 54 HD2 -0.02 0.10 0.05 -0.04 7.28 7.38 2dktA14 PHE 54 HE2 -0.01 -0.04 -0.05 -0.04 7.38 7.24 2dktA14 PHE 54 HZ -0.01 0.17 0.08 -0.04 7.32 7.52 2dktA14 LYS 55 H 0.14 -0.19 0.03 -0.55 8.42 7.85 2dktA14 LYS 55 HA 0.06 0.08 0.35 -0.75 4.32 4.06 2dktA14 LYS 55 HB2 0.03 -0.15 0.15 -0.04 1.87 1.85 2dktA14 LYS 55 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 2dktA14 LYS 55 HG2 0.07 -0.03 0.07 -0.04 1.46 1.53 2dktA14 LYS 55 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 2dktA14 LYS 55 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2dktA14 LYS 55 HD3 0.03 0.06 0.04 -0.04 1.68 1.76 2dktA14 LYS 55 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 2dktA14 LYS 55 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2dktA14 VAL 56 H -0.03 -0.04 -0.16 -0.55 8.24 7.47 2dktA14 VAL 56 HA -0.06 -0.11 0.36 -0.75 4.13 3.57 2dktA14 VAL 56 HB -0.06 -0.03 0.15 -0.04 2.12 2.14 2dktA14 VAL 56 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 2dktA14 VAL 56 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 2dktA14 LYS 57 H -0.09 -0.16 0.26 -0.55 8.42 7.88 2dktA14 LYS 57 HA -0.39 0.31 0.92 -0.75 4.32 4.41 2dktA14 LYS 57 HB2 -0.19 0.20 0.02 -0.04 1.87 1.86 2dktA14 LYS 57 HB3 -0.08 -0.10 0.13 -0.04 1.79 1.70 2dktA14 LYS 57 HG2 -0.17 0.00 0.15 -0.04 1.46 1.41 2dktA14 LYS 57 HG3 -0.05 0.02 0.05 -0.04 1.46 1.43 2dktA14 LYS 57 HD2 -0.01 0.03 -0.52 -0.04 1.69 1.14 2dktA14 LYS 57 HD3 0.07 -0.12 -0.01 -0.04 1.68 1.58 2dktA14 LYS 57 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.98 2dktA14 LYS 57 HE3 0.04 0.05 0.01 -0.04 2.99 3.04 2dktA14 GLU 58 H -0.06 -0.14 0.22 -0.55 8.60 8.07 2dktA14 GLU 58 HA -0.01 0.01 0.65 -0.75 4.29 4.18 2dktA14 GLU 58 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 2dktA14 GLU 58 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 2dktA14 GLU 58 HG2 -0.01 0.12 0.16 -0.04 2.34 2.58 2dktA14 GLU 58 HG3 0.02 0.00 0.12 -0.04 2.34 2.44 2dktA14 VAL 59 H -0.04 0.67 0.34 -0.55 8.24 8.67 2dktA14 VAL 59 HA -0.06 0.07 0.66 -0.75 4.13 4.05 2dktA14 VAL 59 HB -0.21 -0.02 -0.13 -0.04 2.12 1.72 2dktA14 VAL 59 HG13 0.07 0.04 -0.29 -0.04 0.97 0.74 2dktA14 VAL 59 HG23 -0.21 -0.04 -0.45 -0.04 0.95 0.21 2dktA14 GLN 60 H -0.13 0.63 0.19 -0.55 8.47 8.62 2dktA14 GLN 60 HA -0.08 0.20 0.99 -0.75 4.36 4.71 2dktA14 GLN 60 HB2 -0.04 -0.01 -0.17 -0.04 2.15 1.89 2dktA14 GLN 60 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.88 2dktA14 GLN 60 HG2 -0.03 0.17 -0.20 -0.04 2.40 2.31 2dktA14 GLN 60 HG3 -0.02 0.01 -0.25 -0.04 2.39 2.08 2dktA14 GLN 60 HE21 -0.02 0.07 -0.10 -0.04 6.97 6.87 2dktA14 GLN 60 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.54 2dktA14 CYS 61 H -0.03 0.60 0.23 -0.55 8.50 8.75 2dktA14 CYS 61 HA -0.03 0.28 0.80 -0.75 4.58 4.88 2dktA14 CYS 61 HB2 0.20 0.10 0.12 -0.04 2.97 3.35 2dktA14 CYS 61 HB3 0.08 -0.32 0.09 -0.04 2.97 2.78 2dktA14 ILE 62 H 0.14 0.56 0.30 -0.55 8.25 8.70 2dktA14 ILE 62 HA 0.02 0.18 0.78 -0.75 4.18 4.41 2dktA14 ILE 62 HB 0.03 0.02 0.04 -0.04 1.89 1.94 2dktA14 ILE 62 HG12 0.08 -0.06 0.08 -0.04 1.49 1.54 2dktA14 ILE 62 HG13 0.12 0.02 0.12 -0.04 1.21 1.43 2dktA14 ILE 62 HG23 0.02 -0.03 -0.30 -0.04 0.93 0.58 2dktA14 ILE 62 HD13 0.04 -0.01 -0.34 -0.04 0.88 0.53 2dktA14 ASN 63 H 0.09 -0.06 0.05 -0.55 8.53 8.07 2dktA14 ASN 63 HA 0.02 0.27 0.71 -0.75 4.76 5.01 2dktA14 ASN 63 HB2 0.03 -0.14 0.15 -0.04 2.88 2.88 2dktA14 ASN 63 HB3 0.00 0.07 -0.03 -0.04 2.79 2.78 2dktA14 ASN 63 HD21 -0.05 -0.08 -0.01 -0.04 7.03 6.85 2dktA14 ASN 63 HD22 -0.02 0.06 -0.01 -0.04 7.74 7.72 2dktA14 CYS 64 H 0.04 -0.07 -0.03 -0.55 8.50 7.89 2dktA14 CYS 64 HA 0.01 0.34 0.79 -0.75 4.58 4.96 2dktA14 CYS 64 HB2 0.01 0.10 0.08 -0.04 2.97 3.13 2dktA14 CYS 64 HB3 0.00 0.05 -0.10 -0.04 2.97 2.88 2dktA14 GLU 65 H 0.02 0.07 -0.56 -0.55 8.60 7.59 2dktA14 GLU 65 HA 0.01 0.38 0.28 -0.75 4.29 4.21 2dktA14 GLU 65 HB2 0.00 0.02 -0.28 -0.04 2.09 1.79 2dktA14 GLU 65 HB3 -0.00 -0.01 0.15 -0.04 1.99 2.09 2dktA14 GLU 65 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 2dktA14 GLU 65 HG3 0.00 0.02 -0.15 -0.04 2.34 2.16 2dktA14 LYS 66 H 0.03 -0.18 -0.37 -0.55 8.42 7.35 2dktA14 LYS 66 HA 0.01 0.24 0.87 -0.75 4.32 4.68 2dktA14 LYS 66 HB2 0.02 0.14 0.01 -0.04 1.87 1.99 2dktA14 LYS 66 HB3 0.04 -0.24 0.02 -0.04 1.79 1.57 2dktA14 LYS 66 HG2 0.03 -0.18 -0.10 -0.04 1.46 1.17 2dktA14 LYS 66 HG3 0.03 0.02 -0.57 -0.04 1.46 0.90 2dktA14 LYS 66 HD2 0.01 0.31 0.05 -0.04 1.69 2.02 2dktA14 LYS 66 HD3 0.01 -0.05 0.15 -0.04 1.68 1.75 2dktA14 LYS 66 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 2dktA14 LYS 66 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2dktA14 LEU 67 H 0.00 0.18 0.19 -0.55 8.37 8.20 2dktA14 LEU 67 HA -0.01 0.13 0.77 -0.75 4.35 4.48 2dktA14 LEU 67 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 2dktA14 LEU 67 HB3 -0.00 -0.02 0.16 -0.04 1.64 1.73 2dktA14 LEU 67 HG -0.00 0.07 -0.12 -0.04 1.64 1.54 2dktA14 LEU 67 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2dktA14 LEU 67 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2dktA14 GLN 68 H -0.02 0.62 0.42 -0.55 8.47 8.95 2dktA14 GLN 68 HA 0.03 0.09 0.58 -0.75 4.36 4.31 2dktA14 GLN 68 HB2 0.08 -0.07 0.12 -0.04 2.15 2.24 2dktA14 GLN 68 HB3 0.04 -0.02 -0.23 -0.04 2.02 1.77 2dktA14 GLN 68 HG2 -0.06 0.11 -0.20 -0.04 2.40 2.21 2dktA14 GLN 68 HG3 -0.04 0.25 -0.24 -0.04 2.39 2.32 2dktA14 GLN 68 HE21 0.02 0.28 -0.26 -0.04 6.97 6.97 2dktA14 GLN 68 HE22 0.17 -0.24 -0.06 -0.04 7.69 7.52 2dktA14 HIS 69 H 0.20 0.10 0.09 -0.55 8.41 8.26 2dktA14 HIS 69 HA -0.03 0.07 0.91 -0.75 4.63 4.83 2dktA14 HIS 69 HB2 -0.02 -0.00 0.11 -0.04 3.26 3.31 2dktA14 HIS 69 HB3 -0.01 -0.04 0.04 -0.04 3.20 3.14 2dktA14 HIS 69 HD2 0.01 -0.04 0.02 -0.04 6.97 6.92 2dktA14 HIS 69 HE1 0.01 -0.11 -0.03 -0.04 7.75 7.58 2dktA14 ALA 70 H -0.29 0.12 0.13 -0.55 8.40 7.81 2dktA14 ALA 70 HA -0.10 0.04 0.37 -0.75 4.34 3.90 2dktA14 ALA 70 HB3 -0.11 0.03 0.16 -0.04 1.41 1.45 2dktA14 GLN 71 H -0.22 0.26 0.18 -0.55 8.47 8.15 2dktA14 GLN 71 HA -0.39 0.10 0.46 -0.75 4.36 3.77 2dktA14 GLN 71 HB2 -0.07 -0.22 0.13 -0.04 2.15 1.95 2dktA14 GLN 71 HB3 -0.00 0.12 -0.21 -0.04 2.02 1.89 2dktA14 GLN 71 HG2 -0.17 0.08 -0.17 -0.04 2.40 2.11 2dktA14 GLN 71 HG3 0.07 -0.02 -0.35 -0.04 2.39 2.05 2dktA14 GLN 71 HE21 0.18 -0.27 -0.01 -0.04 6.97 6.82 2dktA14 GLN 71 HE22 0.16 0.77 -0.19 -0.04 7.69 8.39 2dktA14 GLN 72 H -0.24 0.08 0.12 -0.55 8.47 7.88 2dktA14 GLN 72 HA -0.33 0.26 0.80 -0.75 4.36 4.33 2dktA14 GLN 72 HB2 0.05 0.06 -0.07 -0.04 2.15 2.15 2dktA14 GLN 72 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.96 2dktA14 GLN 72 HG2 -0.01 -0.06 -0.30 -0.04 2.40 1.99 2dktA14 GLN 72 HG3 0.02 -0.02 -0.13 -0.04 2.39 2.21 2dktA14 GLN 72 HE21 0.20 0.16 -0.29 -0.04 6.97 7.00 2dktA14 GLN 72 HE22 0.14 0.14 -0.02 -0.04 7.69 7.91 2dktA14 THR 73 H -0.08 0.06 0.09 -0.55 8.28 7.80 2dktA14 THR 73 HA -0.49 0.23 0.79 -0.75 4.39 4.16 2dktA14 THR 73 HB -0.11 0.09 -0.13 -0.04 4.32 4.14 2dktA14 THR 73 HG23 -0.21 -0.08 -0.43 -0.04 1.22 0.46 2dktA14 CYS 74 H -0.61 0.24 0.02 -0.55 8.50 7.60 2dktA14 CYS 74 HA 0.19 0.21 0.40 -0.75 4.58 4.63 2dktA14 CYS 74 HB2 -0.29 0.23 0.16 -0.04 2.97 3.03 2dktA14 CYS 74 HB3 -0.14 -0.36 0.16 -0.04 2.97 2.58 2dktA14 GLU 75 H 0.05 0.19 0.14 -0.55 8.60 8.43 2dktA14 GLU 75 HA -0.01 0.27 0.80 -0.75 4.29 4.60 2dktA14 GLU 75 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 2dktA14 GLU 75 HB3 0.00 0.06 0.16 -0.04 1.99 2.17 2dktA14 GLU 75 HG2 0.04 -0.00 -0.17 -0.04 2.34 2.17 2dktA14 GLU 75 HG3 0.03 0.02 -0.00 -0.04 2.34 2.34 2dktA14 ASP 76 H -0.00 -0.27 -0.05 -0.55 8.40 7.52 2dktA14 ASP 76 HA -0.01 0.33 0.92 -0.75 4.63 5.12 2dktA14 ASP 76 HB2 0.01 0.04 -0.07 -0.04 2.71 2.65 2dktA14 ASP 76 HB3 0.01 -0.11 0.02 -0.04 2.70 2.58 2dktA14 CYS 77 H -0.03 -0.29 0.07 -0.55 8.50 7.70 2dktA14 CYS 77 HA -0.03 0.35 0.83 -0.75 4.58 4.98 2dktA14 CYS 77 HB2 -0.04 0.11 0.05 -0.04 2.97 3.04 2dktA14 CYS 77 HB3 -0.02 0.06 -0.11 -0.04 2.97 2.86 2dktA14 SER 78 H -0.08 -0.22 -0.19 -0.55 8.46 7.43 2dktA14 SER 78 HA -0.13 0.30 0.25 -0.75 4.49 4.16 2dktA14 SER 78 HB2 -0.06 0.00 -0.26 -0.04 3.95 3.60 2dktA14 SER 78 HB3 -0.07 0.17 0.05 -0.04 3.93 4.04 2dktA14 THR 79 H -0.28 -0.14 -0.17 -0.55 8.28 7.14 2dktA14 THR 79 HA -0.19 0.21 0.65 -0.75 4.39 4.31 2dktA14 THR 79 HB -0.31 -0.17 0.08 -0.04 4.32 3.87 2dktA14 THR 79 HG23 -0.22 0.02 -0.24 -0.04 1.22 0.73 2dktA14 LEU 80 H -0.18 0.22 0.16 -0.55 8.37 8.01 2dktA14 LEU 80 HA -0.25 0.11 0.41 -0.75 4.35 3.86 2dktA14 LEU 80 HB2 -0.09 0.07 0.13 -0.04 1.64 1.72 2dktA14 LEU 80 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.68 2dktA14 LEU 80 HG -0.01 -0.23 -0.34 -0.04 1.64 1.03 2dktA14 LEU 80 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.76 2dktA14 LEU 80 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2dktA14 PHE 81 H -0.31 0.76 0.40 -0.55 8.34 8.64 2dktA14 PHE 81 HA -0.09 -0.10 0.48 -0.75 4.62 4.15 2dktA14 PHE 81 HB2 -0.55 0.22 0.00 -0.04 3.15 2.78 2dktA14 PHE 81 HB3 -0.47 -0.07 0.09 -0.04 3.06 2.58 2dktA14 PHE 81 HD2 -0.28 -0.10 -0.54 -0.04 7.28 6.31 2dktA14 PHE 81 HE2 -0.13 0.01 -0.27 -0.04 7.38 6.95 2dktA14 PHE 81 HZ -0.10 -0.18 -0.06 -0.04 7.32 6.94 2dktA14 GLY 82 H 0.03 -0.07 -0.94 -0.55 8.43 6.90 2dktA14 GLY 82 HA2 0.13 -0.07 0.14 -0.51 4.01 3.70 2dktA14 GLY 82 HA3 0.22 0.25 0.52 -0.51 4.01 4.49 2dktA14 GLU 83 H 0.10 0.06 0.06 -0.55 8.60 8.28 2dktA14 GLU 83 HA 0.08 0.03 0.32 -0.75 4.29 3.97 2dktA14 GLU 83 HB2 0.12 -0.07 0.08 -0.04 2.09 2.17 2dktA14 GLU 83 HB3 0.10 0.04 0.05 -0.04 1.99 2.14 2dktA14 GLU 83 HG2 0.05 0.06 0.10 -0.04 2.34 2.51 2dktA14 GLU 83 HG3 0.06 -0.06 0.18 -0.04 2.34 2.48 2dktA14 TYR 84 H 0.25 0.40 -0.36 -0.55 8.29 8.03 2dktA14 TYR 84 HA 0.09 0.09 0.85 -0.75 4.56 4.83 2dktA14 TYR 84 HB2 0.06 -0.12 -0.02 -0.04 3.06 2.94 2dktA14 TYR 84 HB3 0.08 0.14 0.16 -0.04 2.98 3.31 2dktA14 TYR 84 HD2 0.02 -0.05 -0.09 -0.04 7.15 6.99 2dktA14 TYR 84 HE2 -0.02 -0.05 -0.12 -0.04 6.85 6.61 2dktA14 TYR 85 H -0.23 0.17 0.11 -0.55 8.29 7.80 2dktA14 TYR 85 HA -0.01 0.31 1.03 -0.75 4.56 5.13 2dktA14 TYR 85 HB2 0.27 0.09 -0.10 -0.04 3.06 3.28 2dktA14 TYR 85 HB3 0.01 -0.05 0.01 -0.04 2.98 2.91 2dktA14 TYR 85 HD2 0.04 0.02 -0.17 -0.04 7.15 7.00 2dktA14 TYR 85 HE2 0.05 0.04 -0.16 -0.04 6.85 6.74 2dktA14 CYS 86 H -0.27 0.77 0.21 -0.55 8.50 8.66 2dktA14 CYS 86 HA -0.61 0.11 0.72 -0.75 4.58 4.04 2dktA14 CYS 86 HB2 -0.23 0.10 0.00 -0.04 2.97 2.81 2dktA14 CYS 86 HB3 -0.28 -0.22 0.08 -0.04 2.97 2.51 2dktA14 SER 87 H -0.47 0.09 0.18 -0.55 8.46 7.72 2dktA14 SER 87 HA -0.18 0.27 0.71 -0.75 4.49 4.54 2dktA14 SER 87 HB2 -0.10 0.08 0.04 -0.04 3.95 3.92 2dktA14 SER 87 HB3 -0.34 0.04 0.02 -0.04 3.93 3.60 2dktA14 ILE 88 H -0.34 -0.08 0.08 -0.55 8.25 7.36 2dktA14 ILE 88 HA -0.20 0.19 0.50 -0.75 4.18 3.92 2dktA14 ILE 88 HB -0.15 -0.14 0.06 -0.04 1.89 1.62 2dktA14 ILE 88 HG12 -0.09 0.09 0.01 -0.04 1.49 1.46 2dktA14 ILE 88 HG13 -0.22 -0.12 0.04 -0.04 1.21 0.88 2dktA14 ILE 88 HG23 0.17 0.04 -0.12 -0.04 0.93 0.99 2dktA14 ILE 88 HD13 -0.25 0.00 -0.04 -0.04 0.88 0.56 2dktA14 CYS 89 H -0.22 -0.10 -0.08 -0.55 8.50 7.56 2dktA14 CYS 89 HA -0.48 0.23 0.53 -0.75 4.58 4.10 2dktA14 CYS 89 HB2 -0.20 -0.13 -0.05 -0.04 2.97 2.55 2dktA14 CYS 89 HB3 -0.36 0.04 0.05 -0.04 2.97 2.66 2dktA14 HIS 90 H -0.44 -0.21 -0.68 -0.55 8.41 6.53 2dktA14 HIS 90 HA -0.15 0.28 0.24 -0.75 4.63 4.25 2dktA14 HIS 90 HB2 -0.20 0.30 0.14 -0.04 3.26 3.46 2dktA14 HIS 90 HB3 -0.13 -0.09 0.15 -0.04 3.20 3.08 2dktA14 HIS 90 HD2 0.03 -0.16 0.06 -0.04 6.97 6.86 2dktA14 HIS 90 HE1 0.08 -0.07 0.10 -0.04 7.75 7.82 2dktA14 LEU 91 H -0.36 -0.14 -0.17 -0.55 8.37 7.15 2dktA14 LEU 91 HA -0.62 0.24 0.84 -0.75 4.35 4.06 2dktA14 LEU 91 HB2 -0.42 0.08 -0.08 -0.04 1.64 1.17 2dktA14 LEU 91 HB3 -0.28 -0.13 -0.05 -0.04 1.64 1.14 2dktA14 LEU 91 HG -0.41 -0.02 -0.11 -0.04 1.64 1.06 2dktA14 LEU 91 HD13 -1.21 -0.01 -0.09 -0.04 0.93 -0.42 2dktA14 LEU 91 HD23 -0.03 -0.01 -0.45 -0.04 0.89 0.36 2dktA14 PHE 92 H -0.24 0.16 0.11 -0.55 8.34 7.81 2dktA14 PHE 92 HA 0.09 0.35 1.11 -0.75 4.62 5.42 2dktA14 PHE 92 HB2 0.07 -0.04 0.22 -0.04 3.15 3.35 2dktA14 PHE 92 HB3 0.11 0.09 -0.07 -0.04 3.06 3.15 2dktA14 PHE 92 HD2 0.02 -0.04 -0.03 -0.04 7.28 7.19 2dktA14 PHE 92 HE2 -0.34 -0.04 -0.12 -0.04 7.38 6.83 2dktA14 PHE 92 HZ -0.17 -0.12 -0.05 -0.04 7.32 6.95 2dktA14 ASP 93 H 0.30 0.58 0.21 -0.55 8.40 8.94 2dktA14 ASP 93 HA 0.22 0.11 0.96 -0.75 4.63 5.17 2dktA14 ASP 93 HB2 0.22 -0.02 -0.13 -0.04 2.71 2.74 2dktA14 ASP 93 HB3 0.21 -0.02 0.03 -0.04 2.70 2.89 2dktA14 LYS 94 H 0.14 0.07 0.24 -0.55 8.42 8.32 2dktA14 LYS 94 HA 0.12 -0.15 0.52 -0.75 4.32 4.05 2dktA14 LYS 94 HB2 0.07 -0.05 0.18 -0.04 1.87 2.02 2dktA14 LYS 94 HB3 0.09 0.14 0.19 -0.04 1.79 2.16 2dktA14 LYS 94 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 2dktA14 LYS 94 HG3 0.05 0.04 -0.54 -0.04 1.46 0.97 2dktA14 LYS 94 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 2dktA14 LYS 94 HD3 0.04 0.03 -0.00 -0.04 1.68 1.71 2dktA14 LYS 94 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 2dktA14 LYS 94 HE3 0.02 0.09 -0.11 -0.04 2.99 2.95 2dktA14 ASP 95 H 0.07 0.12 0.17 -0.55 8.40 8.20 2dktA14 ASP 95 HA 0.06 -0.00 0.42 -0.75 4.63 4.35 2dktA14 ASP 95 HB2 0.05 0.02 0.18 -0.04 2.71 2.91 2dktA14 ASP 95 HB3 0.04 0.03 0.24 -0.04 2.70 2.97 2dktA14 LYS 96 H 0.01 0.18 0.32 -0.55 8.42 8.38 2dktA14 LYS 96 HA 0.00 0.22 0.77 -0.75 4.32 4.56 2dktA14 LYS 96 HB2 0.01 0.10 0.00 -0.04 1.87 1.94 2dktA14 LYS 96 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 2dktA14 LYS 96 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.43 2dktA14 LYS 96 HG3 0.02 0.10 -0.32 -0.04 1.46 1.21 2dktA14 LYS 96 HD2 0.03 0.00 -0.08 -0.04 1.69 1.60 2dktA14 LYS 96 HD3 0.06 -0.06 -0.09 -0.04 1.68 1.54 2dktA14 LYS 96 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2dktA14 LYS 96 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2dktA14 ARG 97 H -0.01 0.10 -0.02 -0.55 8.46 7.97 2dktA14 ARG 97 HA -0.03 0.04 0.29 -0.75 4.34 3.89 2dktA14 ARG 97 HB2 0.00 0.02 -0.10 -0.04 1.90 1.78 2dktA14 ARG 97 HB3 -0.01 0.07 0.07 -0.04 1.80 1.89 2dktA14 ARG 97 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 2dktA14 ARG 97 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2dktA14 ARG 97 HD2 0.04 -0.02 0.15 -0.04 3.22 3.34 2dktA14 ARG 97 HD3 0.04 -0.00 0.10 -0.04 3.22 3.32 2dktA14 GLN 98 H -0.18 -0.03 -0.40 -0.55 8.47 7.31 2dktA14 GLN 98 HA -0.20 0.00 0.83 -0.75 4.36 4.24 2dktA14 GLN 98 HB2 -0.14 0.07 -0.03 -0.04 2.15 2.00 2dktA14 GLN 98 HB3 -0.34 -0.07 0.02 -0.04 2.02 1.59 2dktA14 GLN 98 HG2 -0.34 -0.06 -0.33 -0.04 2.40 1.62 2dktA14 GLN 98 HG3 -0.28 0.27 -0.21 -0.04 2.39 2.13 2dktA14 GLN 98 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 2dktA14 GLN 98 HE22 0.16 -0.01 -0.11 -0.04 7.69 7.68 2dktA14 TYR 99 H -0.34 0.29 0.36 -0.55 8.29 8.06 2dktA14 TYR 99 HA -0.12 0.16 0.82 -0.75 4.56 4.66 2dktA14 TYR 99 HB2 -0.02 -0.01 0.08 -0.04 3.06 3.07 2dktA14 TYR 99 HB3 -0.07 -0.07 0.01 -0.04 2.98 2.82 2dktA14 TYR 99 HD2 -0.08 -0.09 -0.39 -0.04 7.15 6.56 2dktA14 TYR 99 HE2 -0.20 0.05 -0.36 -0.04 6.85 6.29 2dktA14 HIS 100 H 0.33 0.19 0.14 -0.55 8.41 8.53 2dktA14 HIS 100 HA 0.02 0.12 1.05 -0.75 4.63 5.06 2dktA14 HIS 100 HB2 0.13 0.01 -0.13 -0.04 3.26 3.23 2dktA14 HIS 100 HB3 0.12 -0.02 0.05 -0.04 3.20 3.32 2dktA14 HIS 100 HD2 0.03 -0.10 -0.49 -0.04 6.97 6.36 2dktA14 HIS 100 HE1 0.05 0.10 -0.46 -0.04 7.75 7.40 2dktA14 CYS 101 H -0.28 0.54 0.18 -0.55 8.50 8.38 2dktA14 CYS 101 HA 0.03 0.12 0.81 -0.75 4.58 4.78 2dktA14 CYS 101 HB2 0.21 0.05 -0.09 -0.04 2.97 3.11 2dktA14 CYS 101 HB3 -0.04 0.10 0.04 -0.04 2.97 3.04 2dktA14 GLU 102 H 0.01 0.24 0.14 -0.55 8.60 8.45 2dktA14 GLU 102 HA 0.12 0.11 0.40 -0.75 4.29 4.17 2dktA14 GLU 102 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 2dktA14 GLU 102 HB3 0.03 0.07 0.03 -0.04 1.99 2.09 2dktA14 GLU 102 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 2dktA14 GLU 102 HG3 0.19 -0.01 -0.02 -0.04 2.34 2.46 2dktA14 SER 103 H -0.19 0.06 -0.11 -0.55 8.46 7.67 2dktA14 SER 103 HA -0.10 0.11 0.32 -0.75 4.49 4.07 2dktA14 SER 103 HB2 -1.10 -0.07 -0.08 -0.04 3.95 2.65 2dktA14 SER 103 HB3 -0.30 0.11 -0.09 -0.04 3.93 3.61 2dktA14 CYS 104 H -0.13 0.01 -0.67 -0.55 8.50 7.16 2dktA14 CYS 104 HA 0.02 0.28 0.73 -0.75 4.58 4.85 2dktA14 CYS 104 HB2 -0.03 -0.03 -0.04 -0.04 2.97 2.83 2dktA14 CYS 104 HB3 0.02 0.04 0.08 -0.04 2.97 3.07 2dktA14 GLY 105 H -0.05 0.33 -0.43 -0.55 8.43 7.72 2dktA14 GLY 105 HA2 0.09 -0.07 0.32 -0.51 4.01 3.84 2dktA14 GLY 105 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 2dktA14 ILE 106 H -0.19 0.16 -0.67 -0.55 8.25 7.00 2dktA14 ILE 106 HA 0.12 0.12 0.77 -0.75 4.18 4.43 2dktA14 ILE 106 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 2dktA14 ILE 106 HG12 0.02 0.04 -0.03 -0.04 1.49 1.47 2dktA14 ILE 106 HG13 -0.05 -0.13 -0.17 -0.04 1.21 0.83 2dktA14 ILE 106 HG23 0.20 0.07 -0.08 -0.04 0.93 1.08 2dktA14 ILE 106 HD13 -0.06 -0.02 -0.34 -0.04 0.88 0.41 2dktA14 CYS 107 H -0.05 0.17 0.13 -0.55 8.50 8.20 2dktA14 CYS 107 HA -0.11 0.04 0.91 -0.75 4.58 4.67 2dktA14 CYS 107 HB2 -0.04 -0.02 0.06 -0.04 2.97 2.94 2dktA14 CYS 107 HB3 -0.04 0.09 -0.07 -0.04 2.97 2.91 2dktA14 ARG 108 H -0.42 0.86 0.39 -0.55 8.46 8.73 2dktA14 ARG 108 HA -0.27 0.13 0.70 -0.75 4.34 4.15 2dktA14 ARG 108 HB2 -0.91 -0.08 -0.16 -0.04 1.90 0.71 2dktA14 ARG 108 HB3 -0.39 0.06 0.02 -0.04 1.80 1.45 2dktA14 ARG 108 HG2 -0.14 0.18 -0.12 -0.04 1.67 1.56 2dktA14 ARG 108 HG3 -0.17 -0.11 -0.64 -0.04 1.67 0.71 2dktA14 ARG 108 HD2 0.01 -0.03 -0.13 -0.04 3.22 3.04 2dktA14 ARG 108 HD3 0.06 -0.04 -0.13 -0.04 3.22 3.07 2dktA14 ILE 109 H -0.34 0.17 0.15 -0.55 8.25 7.68 2dktA14 ILE 109 HA -0.30 0.02 0.83 -0.75 4.18 3.97 2dktA14 ILE 109 HB -0.20 0.01 0.13 -0.04 1.89 1.79 2dktA14 ILE 109 HG12 -0.14 -0.09 -0.02 -0.04 1.49 1.21 2dktA14 ILE 109 HG13 -0.10 0.05 0.02 -0.04 1.21 1.14 2dktA14 ILE 109 HG23 -0.12 0.05 -0.09 -0.04 0.93 0.74 2dktA14 ILE 109 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.72 2dktA14 GLY 110 H -0.11 0.28 0.24 -0.55 8.43 8.30 2dktA14 GLY 110 HA2 -0.06 0.17 0.32 -0.51 4.01 3.93 2dktA14 GLY 110 HA3 0.12 -0.26 0.45 -0.51 4.01 3.81 2dktA14 PRO 111 HA 0.09 0.09 0.42 -0.51 4.44 4.54 2dktA14 PRO 111 HB2 0.10 -0.09 0.06 -0.04 2.28 2.30 2dktA14 PRO 111 HB3 0.07 0.10 0.13 -0.04 2.02 2.28 2dktA14 PRO 111 HG2 0.19 -0.08 0.16 -0.04 2.03 2.25 2dktA14 PRO 111 HG3 0.10 0.09 0.11 -0.04 2.03 2.29 2dktA14 PRO 111 HD2 0.32 0.16 0.28 -0.04 3.68 4.39 2dktA14 PRO 111 HD3 0.11 0.12 0.19 -0.04 3.65 4.03 2dktA14 LYS 112 H 0.11 0.20 0.13 -0.55 8.42 8.30 2dktA14 LYS 112 HA -0.14 0.08 0.21 -0.75 4.32 3.72 2dktA14 LYS 112 HB2 -0.23 -0.02 0.09 -0.04 1.87 1.67 2dktA14 LYS 112 HB3 -0.07 0.00 0.01 -0.04 1.79 1.69 2dktA14 LYS 112 HG2 -0.20 0.01 -0.06 -0.04 1.46 1.17 2dktA14 LYS 112 HG3 -0.21 0.12 -0.07 -0.04 1.46 1.26 2dktA14 LYS 112 HD2 -2.21 -0.02 -0.11 -0.04 1.69 -0.69 2dktA14 LYS 112 HD3 -0.71 -0.01 -0.08 -0.04 1.68 0.83 2dktA14 LYS 112 HE2 -0.29 0.06 -0.16 -0.04 2.99 2.56 2dktA14 LYS 112 HE3 -0.69 -0.02 -0.19 -0.04 2.99 2.05 2dktA14 GLU 113 H 0.06 -0.05 -0.52 -0.55 8.60 7.55 2dktA14 GLU 113 HA 0.05 0.07 0.39 -0.75 4.29 4.03 2dktA14 GLU 113 HB2 0.07 -0.05 0.06 -0.04 2.09 2.12 2dktA14 GLU 113 HB3 0.05 0.05 -0.00 -0.04 1.99 2.04 2dktA14 GLU 113 HG2 0.04 -0.08 0.03 -0.04 2.34 2.28 2dktA14 GLU 113 HG3 0.03 0.03 0.02 -0.04 2.34 2.39 2dktA14 ASP 114 H 0.18 0.36 -0.11 -0.55 8.40 8.28 2dktA14 ASP 114 HA -0.00 0.10 0.68 -0.75 4.63 4.66 2dktA14 ASP 114 HB2 0.16 0.07 0.14 -0.04 2.71 3.04 2dktA14 ASP 114 HB3 -0.14 -0.08 0.24 -0.04 2.70 2.68 2dktA14 PHE 115 H 0.16 0.67 -0.67 -0.55 8.34 7.95 2dktA14 PHE 115 HA -0.06 -0.24 0.72 -0.75 4.62 4.29 2dktA14 PHE 115 HB2 -0.01 -0.07 -0.22 -0.04 3.15 2.81 2dktA14 PHE 115 HB3 -0.04 -0.02 -0.03 -0.04 3.06 2.94 2dktA14 PHE 115 HD2 -0.02 0.00 -0.47 -0.04 7.28 6.75 2dktA14 PHE 115 HE2 -0.00 -0.03 -0.14 -0.04 7.38 7.16 2dktA14 PHE 115 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 2dktA14 PHE 116 H -0.17 0.53 0.28 -0.55 8.34 8.42 2dktA14 PHE 116 HA 0.04 0.10 0.54 -0.75 4.62 4.54 2dktA14 PHE 116 HB2 0.04 -0.09 0.12 -0.04 3.15 3.18 2dktA14 PHE 116 HB3 0.03 0.14 -0.21 -0.04 3.06 2.98 2dktA14 PHE 116 HD2 0.01 -0.07 -0.45 -0.04 7.28 6.73 2dktA14 PHE 116 HE2 -0.03 0.00 -0.38 -0.04 7.38 6.94 2dktA14 PHE 116 HZ 0.13 0.13 -0.29 -0.04 7.32 7.25 2dktA14 HIS 117 H 0.43 0.23 0.13 -0.55 8.41 8.65 2dktA14 HIS 117 HA 0.09 0.12 1.05 -0.75 4.63 5.14 2dktA14 HIS 117 HB2 0.06 -0.03 -0.15 -0.04 3.26 3.11 2dktA14 HIS 117 HB3 0.08 -0.04 0.05 -0.04 3.20 3.24 2dktA14 HIS 117 HD2 0.05 -0.11 -0.45 -0.04 6.97 6.42 2dktA14 HIS 117 HE1 0.01 0.09 -0.45 -0.04 7.75 7.36 2dktA14 CYS 118 H -0.20 0.43 0.19 -0.55 8.50 8.38 2dktA14 CYS 118 HA 0.08 0.11 0.72 -0.75 4.58 4.73 2dktA14 CYS 118 HB2 0.14 0.07 -0.03 -0.04 2.97 3.11 2dktA14 CYS 118 HB3 -0.13 0.06 -0.00 -0.04 2.97 2.85 2dktA14 LEU 119 H 0.05 0.14 0.17 -0.55 8.37 8.18 2dktA14 LEU 119 HA 0.10 0.18 0.54 -0.75 4.35 4.42 2dktA14 LEU 119 HB2 0.05 -0.09 0.22 -0.04 1.64 1.77 2dktA14 LEU 119 HB3 0.05 0.09 0.01 -0.04 1.64 1.76 2dktA14 LEU 119 HG 0.11 0.01 0.02 -0.04 1.64 1.75 2dktA14 LEU 119 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2dktA14 LEU 119 HD23 0.10 0.02 -0.01 -0.04 0.89 0.95 2dktA14 LYS 120 H 0.03 0.07 0.09 -0.55 8.42 8.06 2dktA14 LYS 120 HA 0.02 0.11 0.33 -0.75 4.32 4.03 2dktA14 LYS 120 HB2 0.04 -0.03 0.14 -0.04 1.87 1.98 2dktA14 LYS 120 HB3 0.05 -0.03 0.02 -0.04 1.79 1.79 2dktA14 LYS 120 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 2dktA14 LYS 120 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.39 2dktA14 LYS 120 HD2 0.03 0.03 -0.36 -0.04 1.69 1.36 2dktA14 LYS 120 HD3 0.02 0.06 -0.05 -0.04 1.68 1.67 2dktA14 LYS 120 HE2 0.02 -0.07 -0.12 -0.04 2.99 2.78 2dktA14 LYS 120 HE3 0.02 0.09 -0.21 -0.04 2.99 2.84 2dktA14 CYS 121 H 0.01 -0.07 -0.36 -0.55 8.50 7.53 2dktA14 CYS 121 HA -0.01 0.16 0.33 -0.75 4.58 4.31 2dktA14 CYS 121 HB2 -0.13 -0.09 -0.14 -0.04 2.97 2.56 2dktA14 CYS 121 HB3 -0.09 0.07 -0.10 -0.04 2.97 2.81 2dktA14 ASN 122 H -0.06 0.04 -0.75 -0.55 8.53 7.21 2dktA14 ASN 122 HA 0.03 -0.00 0.35 -0.75 4.76 4.38 2dktA14 ASN 122 HB2 0.01 0.19 -0.10 -0.04 2.88 2.94 2dktA14 ASN 122 HB3 0.04 -0.09 0.22 -0.04 2.79 2.91 2dktA14 ASN 122 HD21 0.05 -0.03 0.04 -0.04 7.03 7.04 2dktA14 ASN 122 HD22 0.03 -0.09 0.00 -0.04 7.74 7.65 2dktA14 LEU 123 H -0.37 0.31 -0.02 -0.55 8.37 7.74 2dktA14 LEU 123 HA 0.03 0.08 0.40 -0.75 4.35 4.10 2dktA14 LEU 123 HB2 -0.06 -0.06 0.08 -0.04 1.64 1.57 2dktA14 LEU 123 HB3 -0.03 0.20 0.01 -0.04 1.64 1.78 2dktA14 LEU 123 HG -0.11 -0.09 -0.76 -0.04 1.64 0.64 2dktA14 LEU 123 HD13 -0.16 -0.04 -0.36 -0.04 0.93 0.33 2dktA14 LEU 123 HD23 -0.04 0.03 -0.10 -0.04 0.89 0.75 2dktA14 CYS 124 H 0.00 0.18 0.13 -0.55 8.50 8.26 2dktA14 CYS 124 HA -0.01 0.09 0.96 -0.75 4.58 4.87 2dktA14 CYS 124 HB2 0.05 0.00 0.09 -0.04 2.97 3.07 2dktA14 CYS 124 HB3 0.09 0.06 -0.02 -0.04 2.97 3.06 2dktA14 LEU 125 H -0.34 0.78 0.33 -0.55 8.37 8.59 2dktA14 LEU 125 HA -0.21 0.13 0.74 -0.75 4.35 4.26 2dktA14 LEU 125 HB2 -0.51 -0.10 -0.16 -0.04 1.64 0.82 2dktA14 LEU 125 HB3 -0.47 0.09 -0.16 -0.04 1.64 1.06 2dktA14 LEU 125 HG -0.22 0.12 -0.35 -0.04 1.64 1.15 2dktA14 LEU 125 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.26 2dktA14 LEU 125 HD23 -0.10 -0.02 0.05 -0.04 0.89 0.78 2dktA14 THR 126 H -0.20 0.16 0.11 -0.55 8.28 7.80 2dktA14 THR 126 HA -0.60 0.10 0.64 -0.75 4.39 3.77 2dktA14 THR 126 HB -0.38 0.08 0.13 -0.04 4.32 4.10 2dktA14 THR 126 HG23 -0.13 -0.03 0.04 -0.04 1.22 1.06 2dktA14 THR 127 H -0.33 0.38 -0.07 -0.55 8.28 7.72 2dktA14 THR 127 HA 0.52 0.06 0.16 -0.75 4.39 4.38 2dktA14 THR 127 HB 0.06 0.02 -0.05 -0.04 4.32 4.30 2dktA14 THR 127 HG23 0.14 0.01 -0.15 -0.04 1.22 1.17 2dktA14 ASN 128 H -0.14 0.12 -0.33 -0.55 8.53 7.64 2dktA14 ASN 128 HA -0.01 0.05 0.31 -0.75 4.76 4.36 2dktA14 ASN 128 HB2 -0.10 0.00 0.07 -0.04 2.88 2.81 2dktA14 ASN 128 HB3 -0.06 0.01 -0.06 -0.04 2.79 2.63 2dktA14 ASN 128 HD21 -0.01 0.00 -0.19 -0.04 7.03 6.79 2dktA14 ASN 128 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 2dktA14 LEU 129 H 0.03 0.53 -0.60 -0.55 8.37 7.78 2dktA14 LEU 129 HA 0.09 0.12 0.66 -0.75 4.35 4.46 2dktA14 LEU 129 HB2 0.09 0.08 0.06 -0.04 1.64 1.83 2dktA14 LEU 129 HB3 0.17 -0.11 0.13 -0.04 1.64 1.79 2dktA14 LEU 129 HG -0.00 -0.06 -0.10 -0.04 1.64 1.44 2dktA14 LEU 129 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2dktA14 LEU 129 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 2dktA14 ARG 130 H 0.12 0.46 -0.51 -0.55 8.46 7.98 2dktA14 ARG 130 HA 0.09 -0.01 0.46 -0.75 4.34 4.13 2dktA14 ARG 130 HB2 0.04 0.08 0.17 -0.04 1.90 2.15 2dktA14 ARG 130 HB3 -0.05 -0.06 0.10 -0.04 1.80 1.75 2dktA14 ARG 130 HG2 0.24 0.01 0.06 -0.04 1.67 1.94 2dktA14 ARG 130 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 2dktA14 ARG 130 HD2 -0.55 -0.02 -0.04 -0.04 3.22 2.58 2dktA14 ARG 130 HD3 -0.54 -0.03 -0.07 -0.04 3.22 2.54 2dktA14 GLY 131 H 0.04 0.31 0.18 -0.55 8.43 8.41 2dktA14 GLY 131 HA2 -0.24 -0.01 0.36 -0.51 4.01 3.61 2dktA14 GLY 131 HA3 -0.10 0.19 0.77 -0.51 4.01 4.36 2dktA14 LYS 132 H -0.01 0.20 -0.65 -0.55 8.42 7.40 2dktA14 LYS 132 HA -0.03 0.03 0.27 -0.75 4.32 3.83 2dktA14 LYS 132 HB2 0.04 -0.07 -0.02 -0.04 1.87 1.78 2dktA14 LYS 132 HB3 0.03 -0.00 -0.10 -0.04 1.79 1.68 2dktA14 LYS 132 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2dktA14 LYS 132 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 2dktA14 LYS 132 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2dktA14 LYS 132 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2dktA14 LYS 132 HE2 0.01 0.09 0.06 -0.04 2.99 3.12 2dktA14 LYS 132 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 2dktA14 HIS 133 H 0.08 0.05 -0.43 -0.55 8.41 7.56 2dktA14 HIS 133 HA 0.02 0.02 0.36 -0.75 4.63 4.27 2dktA14 HIS 133 HB2 0.03 0.02 -0.00 -0.04 3.26 3.27 2dktA14 HIS 133 HB3 0.06 0.01 0.05 -0.04 3.20 3.28 2dktA14 HIS 133 HD2 0.03 0.02 -0.72 -0.04 6.97 6.26 2dktA14 HIS 133 HE1 0.09 -0.05 -0.05 -0.04 7.75 7.70 2dktA14 LYS 134 H 0.13 0.13 0.13 -0.55 8.42 8.26 2dktA14 LYS 134 HA -0.01 0.14 0.94 -0.75 4.32 4.64 2dktA14 LYS 134 HB2 0.02 -0.01 0.02 -0.04 1.87 1.86 2dktA14 LYS 134 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2dktA14 LYS 134 HG2 0.06 -0.08 0.17 -0.04 1.46 1.56 2dktA14 LYS 134 HG3 0.04 0.21 -0.09 -0.04 1.46 1.57 2dktA14 LYS 134 HD2 0.02 0.00 0.02 -0.04 1.69 1.68 2dktA14 LYS 134 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2dktA14 LYS 134 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2dktA14 LYS 134 HE3 0.02 0.15 -0.02 -0.04 2.99 3.09 2dktA14 CYS 135 H 0.06 0.13 0.10 -0.55 8.50 8.25 2dktA14 CYS 135 HA 0.11 0.11 0.45 -0.75 4.58 4.50 2dktA14 CYS 135 HB2 0.05 -0.02 0.08 -0.04 2.97 3.04 2dktA14 CYS 135 HB3 0.07 -0.06 -0.08 -0.04 2.97 2.86 2dktA14 ILE 136 H 0.03 -0.03 0.03 -0.55 8.25 7.73 2dktA14 ILE 136 HA 0.02 0.03 0.38 -0.75 4.18 3.86 2dktA14 ILE 136 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 2dktA14 ILE 136 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.39 2dktA14 ILE 136 HG13 0.01 0.21 -0.06 -0.04 1.21 1.33 2dktA14 ILE 136 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2dktA14 ILE 136 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 2dktA14 GLU 137 H 0.01 0.08 0.19 -0.55 8.60 8.34 2dktA14 GLU 137 HA 0.02 0.18 0.76 -0.75 4.29 4.49 2dktA14 GLU 137 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 2dktA14 GLU 137 HB3 0.01 0.09 0.08 -0.04 1.99 2.13 2dktA14 GLU 137 HG2 0.01 -0.07 0.16 -0.04 2.34 2.40 2dktA14 GLU 137 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 2dktA14 SER 138 H 0.01 0.19 0.08 -0.55 8.46 8.19 2dktA14 SER 138 HA 0.01 0.20 0.86 -0.75 4.49 4.80 2dktA14 SER 138 HB2 0.01 0.01 0.11 -0.04 3.95 4.03 2dktA14 SER 138 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 2dktA14 GLY 139 H 0.01 0.23 -0.07 -0.55 8.43 8.05 2dktA14 GLY 139 HA2 0.00 0.10 0.54 -0.51 4.01 4.14 2dktA14 GLY 139 HA3 0.01 0.04 0.33 -0.51 4.01 3.87 2dktA14 PRO 140 HA 0.00 0.12 0.40 -0.51 4.44 4.45 2dktA14 PRO 140 HB2 0.00 -0.08 0.12 -0.04 2.28 2.27 2dktA14 PRO 140 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2dktA14 PRO 140 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2dktA14 PRO 140 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2dktA14 PRO 140 HD2 0.00 0.13 0.21 -0.04 3.68 3.99 2dktA14 PRO 140 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2dktA14 SER 141 H 0.00 0.13 0.07 -0.55 8.46 8.11 2dktA14 SER 141 HA 0.00 0.29 0.80 -0.75 4.49 4.83 2dktA14 SER 141 HB2 0.00 0.03 0.15 -0.04 3.95 4.10 2dktA14 SER 141 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 2dktA14 SER 142 H 0.00 0.14 -0.45 -0.55 8.46 7.61 2dktA14 SER 142 HA 0.00 -0.00 0.39 -0.75 4.49 4.13 2dktA14 SER 142 HB2 0.00 0.03 -0.00 -0.04 3.95 3.94 2dktA14 SER 142 HB3 0.00 -0.03 0.05 -0.04 3.93 3.92 2dktA14 GLY 143 H 0.00 0.11 0.14 -0.55 8.43 8.14 2dktA14 GLY 143 HA2 0.00 0.02 0.22 -0.51 4.01 3.74 2dktA14 GLY 143 HA3 0.00 0.06 0.17 -0.51 4.01 3.73