============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 16 1.000 -7.161 4.618 7.733 -99.200 -91.000 PHE 30 1.000 -7.106 -11.705 5.905 -99.200 -91.000 PHE 33 1.000 -4.199 -13.557 -0.098 -99.200 -91.000 TYR 40 0.840 9.557 -20.224 -14.493 -99.200 -91.000 HIS 60 0.900 5.097 11.137 3.518 -99.200 -91.000 TYR 62 0.840 -1.027 3.505 -1.626 -99.200 -91.000 PHE 68 1.000 -4.867 0.698 1.460 -99.200 -91.000 TYR 82 0.840 0.435 -14.329 -13.021 -99.200 -91.000 HIS 95 0.900 -14.309 -20.269 -0.690 -99.200 -91.000 HIS 105 0.900 -13.510 -2.418 -1.014 -99.200 -91.000 PHE 116 1.000 -7.801 12.062 6.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkwA17 GLY 1 HA2 0.00 -0.11 0.21 -0.51 4.01 3.61 2dkwA17 GLY 1 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 2dkwA17 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.10 2dkwA17 SER 2 HA 0.00 0.04 0.36 -0.75 4.49 4.13 2dkwA17 SER 2 HB2 0.00 -0.00 0.16 -0.04 3.95 4.07 2dkwA17 SER 2 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 2dkwA17 SER 3 H 0.01 -0.01 -0.26 -0.55 8.46 7.65 2dkwA17 SER 3 HA 0.01 0.21 0.92 -0.75 4.49 4.87 2dkwA17 SER 3 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 2dkwA17 SER 3 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 2dkwA17 GLY 4 H 0.01 0.05 0.13 -0.55 8.43 8.08 2dkwA17 GLY 4 HA2 0.01 0.32 0.90 -0.51 4.01 4.73 2dkwA17 GLY 4 HA3 0.01 0.02 0.38 -0.51 4.01 3.90 2dkwA17 SER 5 H 0.01 0.25 0.11 -0.55 8.46 8.29 2dkwA17 SER 5 HA 0.02 0.17 0.77 -0.75 4.49 4.70 2dkwA17 SER 5 HB2 0.02 -0.01 0.21 -0.04 3.95 4.12 2dkwA17 SER 5 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 2dkwA17 SER 6 H 0.02 0.23 -0.61 -0.55 8.46 7.55 2dkwA17 SER 6 HA 0.01 0.14 0.57 -0.75 4.49 4.46 2dkwA17 SER 6 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 2dkwA17 SER 6 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 2dkwA17 GLY 7 H 0.03 0.12 -0.17 -0.55 8.43 7.87 2dkwA17 GLY 7 HA2 0.08 0.19 0.51 -0.51 4.01 4.28 2dkwA17 GLY 7 HA3 0.06 0.11 0.30 -0.51 4.01 3.97 2dkwA17 ASN 8 H 0.04 0.11 -0.12 -0.55 8.53 8.02 2dkwA17 ASN 8 HA 0.05 0.09 0.42 -0.75 4.76 4.57 2dkwA17 ASN 8 HB2 0.04 0.04 -0.02 -0.04 2.88 2.89 2dkwA17 ASN 8 HB3 0.03 0.04 0.09 -0.04 2.79 2.91 2dkwA17 ASN 8 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 2dkwA17 ASN 8 HD22 0.03 0.05 0.12 -0.04 7.74 7.89 2dkwA17 THR 9 H 0.04 0.20 -0.32 -0.55 8.28 7.66 2dkwA17 THR 9 HA 0.12 0.02 0.35 -0.75 4.39 4.13 2dkwA17 THR 9 HB 0.01 0.14 0.07 -0.04 4.32 4.50 2dkwA17 THR 9 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.10 2dkwA17 LEU 10 H 0.03 0.30 -0.33 -0.55 8.37 7.83 2dkwA17 LEU 10 HA -0.00 0.04 0.52 -0.75 4.35 4.16 2dkwA17 LEU 10 HB2 -0.01 0.12 0.21 -0.04 1.64 1.92 2dkwA17 LEU 10 HB3 -0.14 0.01 0.00 -0.04 1.64 1.48 2dkwA17 LEU 10 HG -0.03 0.04 0.14 -0.04 1.64 1.74 2dkwA17 LEU 10 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.97 2dkwA17 LEU 10 HD23 -0.02 0.03 0.09 -0.04 0.89 0.95 2dkwA17 ARG 11 H 0.03 0.50 -0.06 -0.55 8.46 8.37 2dkwA17 ARG 11 HA -0.00 0.02 0.35 -0.75 4.34 3.96 2dkwA17 ARG 11 HB2 0.08 0.05 0.16 -0.04 1.90 2.15 2dkwA17 ARG 11 HB3 0.05 0.11 0.19 -0.04 1.80 2.11 2dkwA17 ARG 11 HG2 0.05 -0.03 -0.16 -0.04 1.67 1.49 2dkwA17 ARG 11 HG3 0.09 0.01 0.03 -0.04 1.67 1.76 2dkwA17 ARG 11 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.19 2dkwA17 ARG 11 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 2dkwA17 GLU 12 H 0.07 0.40 -0.26 -0.55 8.60 8.27 2dkwA17 GLU 12 HA 0.02 0.01 0.37 -0.75 4.29 3.94 2dkwA17 GLU 12 HB2 0.13 0.16 0.13 -0.04 2.09 2.47 2dkwA17 GLU 12 HB3 -0.18 -0.05 -0.02 -0.04 1.99 1.71 2dkwA17 GLU 12 HG2 -0.07 -0.02 0.05 -0.04 2.34 2.26 2dkwA17 GLU 12 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 2dkwA17 LEU 13 H 0.20 0.31 -0.15 -0.55 8.37 8.19 2dkwA17 LEU 13 HA 0.24 -0.08 0.40 -0.75 4.35 4.15 2dkwA17 LEU 13 HB2 0.10 0.01 0.15 -0.04 1.64 1.86 2dkwA17 LEU 13 HB3 0.05 0.17 0.12 -0.04 1.64 1.94 2dkwA17 LEU 13 HG 0.07 -0.05 -0.29 -0.04 1.64 1.33 2dkwA17 LEU 13 HD13 0.02 -0.08 -0.03 -0.04 0.93 0.80 2dkwA17 LEU 13 HD23 -0.00 0.04 -0.55 -0.04 0.89 0.33 2dkwA17 ARG 14 H 0.01 0.74 -0.09 -0.55 8.46 8.58 2dkwA17 ARG 14 HA 0.04 -0.07 0.28 -0.75 4.34 3.83 2dkwA17 ARG 14 HB2 -0.18 0.02 0.02 -0.04 1.90 1.72 2dkwA17 ARG 14 HB3 -0.02 0.11 0.13 -0.04 1.80 1.98 2dkwA17 ARG 14 HG2 0.05 -0.10 -0.28 -0.04 1.67 1.31 2dkwA17 ARG 14 HG3 0.02 0.18 -0.00 -0.04 1.67 1.82 2dkwA17 ARG 14 HD2 0.17 0.02 0.04 -0.04 3.22 3.41 2dkwA17 ARG 14 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 2dkwA17 LEU 15 H 0.04 0.54 -0.14 -0.55 8.37 8.27 2dkwA17 LEU 15 HA 0.03 0.00 0.38 -0.75 4.35 4.00 2dkwA17 LEU 15 HB2 0.05 0.10 0.14 -0.04 1.64 1.89 2dkwA17 LEU 15 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2dkwA17 LEU 15 HG 0.04 0.05 0.06 -0.04 1.64 1.75 2dkwA17 LEU 15 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 2dkwA17 LEU 15 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2dkwA17 PHE 16 H 0.15 0.64 -0.09 -0.55 8.34 8.48 2dkwA17 PHE 16 HA -0.07 -0.01 0.38 -0.75 4.62 4.17 2dkwA17 PHE 16 HB2 -0.07 0.01 0.10 -0.04 3.15 3.15 2dkwA17 PHE 16 HB3 -0.04 0.05 0.28 -0.04 3.06 3.30 2dkwA17 PHE 16 HD2 -0.12 -0.01 0.00 -0.04 7.28 7.11 2dkwA17 PHE 16 HE2 -0.14 -0.00 -0.02 -0.04 7.38 7.18 2dkwA17 PHE 16 HZ -0.10 0.01 0.03 -0.04 7.32 7.22 2dkwA17 LEU 17 H 0.10 0.68 0.08 -0.55 8.37 8.68 2dkwA17 LEU 17 HA -0.83 -0.06 0.34 -0.75 4.35 3.04 2dkwA17 LEU 17 HB2 -0.11 0.11 0.09 -0.04 1.64 1.70 2dkwA17 LEU 17 HB3 -0.54 -0.08 -0.02 -0.04 1.64 0.97 2dkwA17 LEU 17 HG 0.04 0.22 -0.02 -0.04 1.64 1.84 2dkwA17 LEU 17 HD13 -0.05 -0.01 -0.25 -0.04 0.93 0.57 2dkwA17 LEU 17 HD23 -0.40 -0.04 0.02 -0.04 0.89 0.43 2dkwA17 ARG 18 H -0.08 0.54 -0.15 -0.55 8.46 8.22 2dkwA17 ARG 18 HA 0.01 -0.09 0.34 -0.75 4.34 3.84 2dkwA17 ARG 18 HB2 0.02 0.14 0.14 -0.04 1.90 2.17 2dkwA17 ARG 18 HB3 -0.02 0.12 0.07 -0.04 1.80 1.94 2dkwA17 ARG 18 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.56 2dkwA17 ARG 18 HG3 0.05 -0.06 0.10 -0.04 1.67 1.72 2dkwA17 ARG 18 HD2 0.05 0.03 0.02 -0.04 3.22 3.28 2dkwA17 ARG 18 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2dkwA17 ASP 19 H -0.16 0.58 -0.28 -0.55 8.40 8.00 2dkwA17 ASP 19 HA -0.08 -0.07 0.41 -0.75 4.63 4.14 2dkwA17 ASP 19 HB2 -0.10 0.08 0.17 -0.04 2.71 2.82 2dkwA17 ASP 19 HB3 -0.28 0.11 0.19 -0.04 2.70 2.67 2dkwA17 VAL 20 H -0.46 0.55 -0.07 -0.55 8.24 7.71 2dkwA17 VAL 20 HA -0.24 0.00 0.39 -0.75 4.13 3.53 2dkwA17 VAL 20 HB -0.49 0.02 0.21 -0.04 2.12 1.82 2dkwA17 VAL 20 HG13 -0.14 -0.03 -0.09 -0.04 0.97 0.67 2dkwA17 VAL 20 HG23 -0.96 -0.03 -0.05 -0.04 0.95 -0.13 2dkwA17 THR 21 H -0.07 0.40 0.01 -0.55 8.28 8.08 2dkwA17 THR 21 HA 0.02 -0.00 0.37 -0.75 4.39 4.03 2dkwA17 THR 21 HB 0.11 0.09 0.08 -0.04 4.32 4.56 2dkwA17 THR 21 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.09 2dkwA17 LYS 22 H -0.01 0.68 -0.09 -0.55 8.42 8.44 2dkwA17 LYS 22 HA 0.02 -0.10 0.35 -0.75 4.32 3.84 2dkwA17 LYS 22 HB2 -0.00 0.13 0.12 -0.04 1.87 2.07 2dkwA17 LYS 22 HB3 -0.02 0.09 0.16 -0.04 1.79 1.98 2dkwA17 LYS 22 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.23 2dkwA17 LYS 22 HG3 0.02 -0.07 0.02 -0.04 1.46 1.38 2dkwA17 LYS 22 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 2dkwA17 LYS 22 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.61 2dkwA17 LYS 22 HE2 -0.02 0.06 0.00 -0.04 2.99 2.99 2dkwA17 LYS 22 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 2dkwA17 ARG 23 H -0.03 0.62 -0.14 -0.55 8.46 8.36 2dkwA17 ARG 23 HA 0.02 -0.07 0.34 -0.75 4.34 3.87 2dkwA17 ARG 23 HB2 -0.04 0.19 0.21 -0.04 1.90 2.22 2dkwA17 ARG 23 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 2dkwA17 ARG 23 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 2dkwA17 ARG 23 HG3 0.04 -0.07 0.05 -0.04 1.67 1.65 2dkwA17 ARG 23 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 2dkwA17 ARG 23 HD3 0.00 -0.02 0.07 -0.04 3.22 3.23 2dkwA17 LEU 24 H -0.00 0.43 -0.46 -0.55 8.37 7.80 2dkwA17 LEU 24 HA 0.22 -0.07 0.46 -0.75 4.35 4.20 2dkwA17 LEU 24 HB2 -0.02 0.10 0.27 -0.04 1.64 1.95 2dkwA17 LEU 24 HB3 -0.09 -0.09 0.08 -0.04 1.64 1.50 2dkwA17 LEU 24 HG -0.12 0.15 0.08 -0.04 1.64 1.71 2dkwA17 LEU 24 HD13 -0.17 -0.03 0.04 -0.04 0.93 0.73 2dkwA17 LEU 24 HD23 -0.69 -0.03 -0.00 -0.04 0.89 0.12 2dkwA17 ALA 25 H 0.07 0.29 0.11 -0.55 8.40 8.33 2dkwA17 ALA 25 HA 0.13 0.07 0.35 -0.75 4.34 4.14 2dkwA17 ALA 25 HB3 0.06 -0.04 0.12 -0.04 1.41 1.50 2dkwA17 THR 26 H 0.06 0.43 -0.12 -0.55 8.28 8.10 2dkwA17 THR 26 HA 0.04 -0.08 0.30 -0.75 4.39 3.90 2dkwA17 THR 26 HB 0.03 -0.08 -0.04 -0.04 4.32 4.20 2dkwA17 THR 26 HG23 0.03 -0.04 -0.06 -0.04 1.22 1.11 2dkwA17 ASP 27 H 0.10 0.35 -0.22 -0.55 8.40 8.08 2dkwA17 ASP 27 HA 0.03 -0.06 0.39 -0.75 4.63 4.24 2dkwA17 ASP 27 HB2 0.13 0.18 0.22 -0.04 2.71 3.20 2dkwA17 ASP 27 HB3 0.14 -0.04 0.12 -0.04 2.70 2.87 2dkwA17 LYS 28 H -0.02 0.09 0.23 -0.55 8.42 8.16 2dkwA17 LYS 28 HA 0.00 0.26 0.71 -0.75 4.32 4.53 2dkwA17 LYS 28 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.96 2dkwA17 LYS 28 HB3 -0.01 0.07 0.13 -0.04 1.79 1.93 2dkwA17 LYS 28 HG2 -0.03 -0.02 0.12 -0.04 1.46 1.49 2dkwA17 LYS 28 HG3 -0.05 -0.00 -0.14 -0.04 1.46 1.22 2dkwA17 LYS 28 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 2dkwA17 LYS 28 HD3 -0.02 0.02 0.03 -0.04 1.68 1.68 2dkwA17 LYS 28 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2dkwA17 LYS 28 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2dkwA17 ARG 29 H -0.13 0.05 -0.10 -0.55 8.46 7.72 2dkwA17 ARG 29 HA -0.15 0.16 0.65 -0.75 4.34 4.24 2dkwA17 ARG 29 HB2 -0.74 0.01 0.09 -0.04 1.90 1.23 2dkwA17 ARG 29 HB3 -0.57 0.03 0.01 -0.04 1.80 1.23 2dkwA17 ARG 29 HG2 -0.16 -0.08 0.03 -0.04 1.67 1.41 2dkwA17 ARG 29 HG3 -0.22 0.04 0.03 -0.04 1.67 1.48 2dkwA17 ARG 29 HD2 -0.14 0.01 0.02 -0.04 3.22 3.08 2dkwA17 ARG 29 HD3 -0.11 0.03 -0.03 -0.04 3.22 3.07 2dkwA17 PHE 30 H -0.12 0.18 -0.18 -0.55 8.34 7.66 2dkwA17 PHE 30 HA 0.39 0.13 0.70 -0.75 4.62 5.08 2dkwA17 PHE 30 HB2 0.07 0.31 -0.05 -0.04 3.15 3.43 2dkwA17 PHE 30 HB3 0.06 -0.07 0.07 -0.04 3.06 3.09 2dkwA17 PHE 30 HD2 0.05 0.09 -0.03 -0.04 7.28 7.35 2dkwA17 PHE 30 HE2 0.03 0.00 -0.15 -0.04 7.38 7.22 2dkwA17 PHE 30 HZ 0.02 0.02 -0.07 -0.04 7.32 7.26 2dkwA17 ASN 31 H 0.11 0.13 -0.78 -0.55 8.53 7.44 2dkwA17 ASN 31 HA 0.13 0.19 0.77 -0.75 4.76 5.10 2dkwA17 ASN 31 HB2 0.05 0.24 0.14 -0.04 2.88 3.26 2dkwA17 ASN 31 HB3 0.03 -0.05 0.02 -0.04 2.79 2.74 2dkwA17 ASN 31 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 2dkwA17 ASN 31 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.65 2dkwA17 ILE 32 H 0.01 0.19 -0.04 -0.55 8.25 7.86 2dkwA17 ILE 32 HA -0.06 0.07 0.30 -0.75 4.18 3.73 2dkwA17 ILE 32 HB -0.21 0.03 0.05 -0.04 1.89 1.71 2dkwA17 ILE 32 HG12 -0.23 0.10 0.03 -0.04 1.49 1.35 2dkwA17 ILE 32 HG13 -0.96 0.03 -0.25 -0.04 1.21 -0.01 2dkwA17 ILE 32 HG23 -0.08 0.02 0.07 -0.04 0.93 0.89 2dkwA17 ILE 32 HD13 -0.50 0.00 -0.03 -0.04 0.88 0.31 2dkwA17 PHE 33 H 0.16 -0.02 -0.89 -0.55 8.34 7.04 2dkwA17 PHE 33 HA 0.05 0.17 0.52 -0.75 4.62 4.60 2dkwA17 PHE 33 HB2 0.09 0.07 -0.06 -0.04 3.15 3.21 2dkwA17 PHE 33 HB3 0.05 -0.04 -0.04 -0.04 3.06 2.99 2dkwA17 PHE 33 HD2 0.12 0.00 -0.09 -0.04 7.28 7.27 2dkwA17 PHE 33 HE2 0.13 0.04 -0.07 -0.04 7.38 7.45 2dkwA17 PHE 33 HZ 0.10 -0.06 -0.26 -0.04 7.32 7.07 2dkwA17 SER 34 H 0.20 0.24 -0.10 -0.55 8.46 8.24 2dkwA17 SER 34 HA 0.10 -0.31 0.41 -0.75 4.49 3.94 2dkwA17 SER 34 HB2 0.10 0.07 0.26 -0.04 3.95 4.34 2dkwA17 SER 34 HB3 0.06 0.12 0.09 -0.04 3.93 4.15 2dkwA17 LYS 35 H 0.05 0.19 -0.62 -0.55 8.42 7.48 2dkwA17 LYS 35 HA 0.02 0.06 0.70 -0.75 4.32 4.35 2dkwA17 LYS 35 HB2 0.00 0.04 -0.05 -0.04 1.87 1.83 2dkwA17 LYS 35 HB3 -0.00 0.05 -0.07 -0.04 1.79 1.73 2dkwA17 LYS 35 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 2dkwA17 LYS 35 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 2dkwA17 LYS 35 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.54 2dkwA17 LYS 35 HD3 0.03 -0.15 -0.21 -0.04 1.68 1.31 2dkwA17 LYS 35 HE2 0.02 0.04 -0.13 -0.04 2.99 2.88 2dkwA17 LYS 35 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.90 2dkwA17 PRO 36 HA 0.02 0.10 0.42 -0.51 4.44 4.47 2dkwA17 PRO 36 HB2 -0.03 0.02 0.08 -0.04 2.28 2.31 2dkwA17 PRO 36 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.03 2dkwA17 PRO 36 HG2 -0.02 0.03 0.12 -0.04 2.03 2.12 2dkwA17 PRO 36 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.05 2dkwA17 PRO 36 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 2dkwA17 PRO 36 HD3 0.01 0.10 0.17 -0.04 3.65 3.90 2dkwA17 VAL 37 H 0.03 0.29 0.32 -0.55 8.24 8.33 2dkwA17 VAL 37 HA -0.02 0.02 0.52 -0.75 4.13 3.90 2dkwA17 VAL 37 HB -0.02 -0.03 0.02 -0.04 2.12 2.04 2dkwA17 VAL 37 HG13 -0.10 0.01 0.04 -0.04 0.97 0.88 2dkwA17 VAL 37 HG23 0.05 -0.02 0.10 -0.04 0.95 1.03 2dkwA17 SER 38 H -0.01 0.26 0.29 -0.55 8.46 8.45 2dkwA17 SER 38 HA 0.06 0.27 0.53 -0.75 4.49 4.60 2dkwA17 SER 38 HB2 -0.09 -0.20 0.15 -0.04 3.95 3.77 2dkwA17 SER 38 HB3 -0.10 0.17 -0.09 -0.04 3.93 3.87 2dkwA17 ASP 39 H 0.07 0.12 0.21 -0.55 8.40 8.25 2dkwA17 ASP 39 HA 0.04 0.14 0.74 -0.75 4.63 4.80 2dkwA17 ASP 39 HB2 0.10 -0.03 0.14 -0.04 2.71 2.87 2dkwA17 ASP 39 HB3 0.08 -0.02 0.08 -0.04 2.70 2.80 2dkwA17 TYR 40 H 0.11 0.01 0.11 -0.55 8.29 7.97 2dkwA17 TYR 40 HA -0.02 0.23 0.88 -0.75 4.56 4.89 2dkwA17 TYR 40 HB2 -0.01 -0.03 0.02 -0.04 3.06 3.00 2dkwA17 TYR 40 HB3 -0.03 0.04 -0.02 -0.04 2.98 2.93 2dkwA17 TYR 40 HD2 -0.01 0.16 0.01 -0.04 7.15 7.26 2dkwA17 TYR 40 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2dkwA17 LEU 41 H -0.83 0.15 0.13 -0.55 8.37 7.27 2dkwA17 LEU 41 HA -0.11 0.21 0.80 -0.75 4.35 4.50 2dkwA17 LEU 41 HB2 -0.13 -0.01 0.08 -0.04 1.64 1.55 2dkwA17 LEU 41 HB3 -0.24 0.05 0.02 -0.04 1.64 1.42 2dkwA17 LEU 41 HG -0.16 0.03 -0.23 -0.04 1.64 1.24 2dkwA17 LEU 41 HD13 -0.12 0.01 -0.03 -0.04 0.93 0.74 2dkwA17 LEU 41 HD23 -0.90 0.00 0.05 -0.04 0.89 0.01 2dkwA17 GLU 42 H -0.05 0.19 0.13 -0.55 8.60 8.32 2dkwA17 GLU 42 HA -0.02 0.05 0.33 -0.75 4.29 3.90 2dkwA17 GLU 42 HB2 0.00 0.04 0.17 -0.04 2.09 2.26 2dkwA17 GLU 42 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.92 2dkwA17 GLU 42 HG2 0.02 -0.09 -0.41 -0.04 2.34 1.81 2dkwA17 GLU 42 HG3 0.08 0.17 -0.07 -0.04 2.34 2.47 2dkwA17 VAL 43 H -0.03 0.02 -0.84 -0.55 8.24 6.84 2dkwA17 VAL 43 HA 0.03 0.22 0.75 -0.75 4.13 4.38 2dkwA17 VAL 43 HB 0.23 0.09 -0.17 -0.04 2.12 2.23 2dkwA17 VAL 43 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.59 2dkwA17 VAL 43 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 2dkwA17 ILE 44 H -0.11 0.03 -0.30 -0.55 8.25 7.32 2dkwA17 ILE 44 HA -0.31 0.15 0.80 -0.75 4.18 4.07 2dkwA17 ILE 44 HB -0.12 -0.03 0.01 -0.04 1.89 1.71 2dkwA17 ILE 44 HG12 -0.31 0.10 -0.08 -0.04 1.49 1.15 2dkwA17 ILE 44 HG13 -1.03 0.06 -0.20 -0.04 1.21 -0.00 2dkwA17 ILE 44 HG23 0.02 -0.01 -0.34 -0.04 0.93 0.56 2dkwA17 ILE 44 HD13 -0.19 -0.06 -0.12 -0.04 0.88 0.47 2dkwA17 LYS 45 H 0.15 0.17 0.06 -0.55 8.42 8.25 2dkwA17 LYS 45 HA 0.04 0.09 0.37 -0.75 4.32 4.07 2dkwA17 LYS 45 HB2 0.11 -0.05 0.15 -0.04 1.87 2.04 2dkwA17 LYS 45 HB3 0.05 0.03 -0.02 -0.04 1.79 1.81 2dkwA17 LYS 45 HG2 0.08 0.02 -0.02 -0.04 1.46 1.50 2dkwA17 LYS 45 HG3 0.07 0.00 0.02 -0.04 1.46 1.52 2dkwA17 LYS 45 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2dkwA17 LYS 45 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 2dkwA17 LYS 45 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2dkwA17 LYS 45 HE3 0.03 0.01 -0.10 -0.04 2.99 2.90 2dkwA17 GLU 46 H 0.10 0.05 -0.10 -0.55 8.60 8.10 2dkwA17 GLU 46 HA 0.03 0.27 0.89 -0.75 4.29 4.72 2dkwA17 GLU 46 HB2 0.06 -0.04 0.16 -0.04 2.09 2.23 2dkwA17 GLU 46 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 2dkwA17 GLU 46 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.29 2dkwA17 GLU 46 HG3 0.03 0.10 -0.21 -0.04 2.34 2.22 2dkwA17 PRO 47 HA 0.02 0.03 0.39 -0.51 4.44 4.38 2dkwA17 PRO 47 HB2 0.00 -0.01 -0.08 -0.04 2.28 2.15 2dkwA17 PRO 47 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.96 2dkwA17 PRO 47 HG2 0.00 -0.02 0.05 -0.04 2.03 2.03 2dkwA17 PRO 47 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 2dkwA17 PRO 47 HD2 0.01 0.13 0.15 -0.04 3.68 3.94 2dkwA17 PRO 47 HD3 0.01 0.36 -0.55 -0.04 3.65 3.43 2dkwA17 MET 48 H 0.04 0.25 0.18 -0.55 8.47 8.39 2dkwA17 MET 48 HA 0.02 0.02 0.43 -0.75 4.52 4.24 2dkwA17 MET 48 HB2 0.02 0.20 -0.32 -0.04 2.15 2.01 2dkwA17 MET 48 HB3 0.03 0.03 -0.18 -0.04 2.03 1.87 2dkwA17 MET 48 HG2 0.00 0.01 -0.09 -0.04 2.63 2.51 2dkwA17 MET 48 HG3 0.01 -0.05 -0.15 -0.04 2.56 2.32 2dkwA17 MET 48 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 2dkwA17 ASP 49 H 0.02 0.22 0.13 -0.55 8.40 8.22 2dkwA17 ASP 49 HA 0.05 0.11 0.33 -0.75 4.63 4.37 2dkwA17 ASP 49 HB2 0.08 0.07 0.01 -0.04 2.71 2.82 2dkwA17 ASP 49 HB3 0.07 0.28 -0.03 -0.04 2.70 2.97 2dkwA17 LEU 50 H 0.07 0.28 0.00 -0.55 8.37 8.17 2dkwA17 LEU 50 HA 0.03 0.04 0.35 -0.75 4.35 4.02 2dkwA17 LEU 50 HB2 0.07 -0.06 0.22 -0.04 1.64 1.83 2dkwA17 LEU 50 HB3 0.05 0.03 0.04 -0.04 1.64 1.72 2dkwA17 LEU 50 HG 0.08 -0.00 0.01 -0.04 1.64 1.68 2dkwA17 LEU 50 HD13 0.12 0.02 0.09 -0.04 0.93 1.12 2dkwA17 LEU 50 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 2dkwA17 SER 51 H 0.05 0.25 0.04 -0.55 8.46 8.26 2dkwA17 SER 51 HA 0.04 0.04 0.33 -0.75 4.49 4.15 2dkwA17 SER 51 HB2 0.04 0.15 0.13 -0.04 3.95 4.23 2dkwA17 SER 51 HB3 0.03 -0.03 0.05 -0.04 3.93 3.93 2dkwA17 THR 52 H 0.03 0.13 -0.32 -0.55 8.28 7.57 2dkwA17 THR 52 HA 0.02 0.03 0.38 -0.75 4.39 4.07 2dkwA17 THR 52 HB 0.02 -0.04 0.09 -0.04 4.32 4.34 2dkwA17 THR 52 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2dkwA17 VAL 53 H 0.04 0.56 -0.12 -0.55 8.24 8.16 2dkwA17 VAL 53 HA 0.09 -0.03 0.42 -0.75 4.13 3.86 2dkwA17 VAL 53 HB 0.05 0.08 0.22 -0.04 2.12 2.43 2dkwA17 VAL 53 HG13 0.14 -0.05 -0.12 -0.04 0.97 0.90 2dkwA17 VAL 53 HG23 0.00 -0.06 -0.14 -0.04 0.95 0.72 2dkwA17 ILE 54 H 0.07 0.72 -0.02 -0.55 8.25 8.47 2dkwA17 ILE 54 HA 0.10 -0.04 0.34 -0.75 4.18 3.82 2dkwA17 ILE 54 HB 0.05 0.19 0.11 -0.04 1.89 2.19 2dkwA17 ILE 54 HG12 0.04 0.00 -0.01 -0.04 1.49 1.48 2dkwA17 ILE 54 HG13 0.06 -0.05 0.02 -0.04 1.21 1.20 2dkwA17 ILE 54 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.84 2dkwA17 ILE 54 HD13 0.05 0.01 -0.27 -0.04 0.88 0.62 2dkwA17 THR 55 H 0.05 0.39 -0.41 -0.55 8.28 7.76 2dkwA17 THR 55 HA 0.04 0.01 0.38 -0.75 4.39 4.07 2dkwA17 THR 55 HB 0.02 0.22 0.22 -0.04 4.32 4.74 2dkwA17 THR 55 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 2dkwA17 LYS 56 H 0.02 0.46 0.06 -0.55 8.42 8.40 2dkwA17 LYS 56 HA -0.02 0.04 0.31 -0.75 4.32 3.89 2dkwA17 LYS 56 HB2 -0.03 0.15 0.18 -0.04 1.87 2.12 2dkwA17 LYS 56 HB3 -0.26 -0.09 -0.05 -0.04 1.79 1.35 2dkwA17 LYS 56 HG2 -0.12 0.00 0.03 -0.04 1.46 1.33 2dkwA17 LYS 56 HG3 -0.05 0.03 0.09 -0.04 1.46 1.50 2dkwA17 LYS 56 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.58 2dkwA17 LYS 56 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.55 2dkwA17 LYS 56 HE2 -0.23 0.02 -0.05 -0.04 2.99 2.69 2dkwA17 LYS 56 HE3 -0.15 0.01 -0.04 -0.04 2.99 2.77 2dkwA17 ILE 57 H 0.14 0.45 -0.31 -0.55 8.25 7.97 2dkwA17 ILE 57 HA 0.20 -0.18 0.34 -0.75 4.18 3.80 2dkwA17 ILE 57 HB 0.13 0.22 0.14 -0.04 1.89 2.34 2dkwA17 ILE 57 HG12 0.37 -0.11 -0.01 -0.04 1.49 1.71 2dkwA17 ILE 57 HG13 0.44 0.07 0.04 -0.04 1.21 1.71 2dkwA17 ILE 57 HG23 0.10 -0.04 -0.01 -0.04 0.93 0.94 2dkwA17 ILE 57 HD13 0.18 -0.02 -0.17 -0.04 0.88 0.84 2dkwA17 ASP 58 H 0.08 0.49 -0.04 -0.55 8.40 8.39 2dkwA17 ASP 58 HA 0.10 -0.05 0.41 -0.75 4.63 4.34 2dkwA17 ASP 58 HB2 0.06 0.07 0.21 -0.04 2.71 3.01 2dkwA17 ASP 58 HB3 0.05 0.03 0.09 -0.04 2.70 2.82 2dkwA17 LYS 59 H 0.06 0.47 -0.31 -0.55 8.42 8.08 2dkwA17 LYS 59 HA 0.05 0.05 0.54 -0.75 4.32 4.20 2dkwA17 LYS 59 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 2dkwA17 LYS 59 HB3 0.02 -0.02 0.17 -0.04 1.79 1.92 2dkwA17 LYS 59 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.36 2dkwA17 LYS 59 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 2dkwA17 LYS 59 HD2 0.01 -0.03 -0.09 -0.04 1.69 1.55 2dkwA17 LYS 59 HD3 0.03 -0.03 -0.37 -0.04 1.68 1.27 2dkwA17 LYS 59 HE2 0.03 0.31 -0.11 -0.04 2.99 3.18 2dkwA17 LYS 59 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 2dkwA17 HIS 60 H 0.26 0.40 -0.79 -0.55 8.41 7.73 2dkwA17 HIS 60 HA 0.05 0.01 0.32 -0.75 4.63 4.25 2dkwA17 HIS 60 HB2 0.02 -0.02 -0.23 -0.04 3.26 3.00 2dkwA17 HIS 60 HB3 0.02 -0.03 0.20 -0.04 3.20 3.35 2dkwA17 HIS 60 HD2 0.02 -0.03 0.03 -0.04 6.97 6.95 2dkwA17 HIS 60 HE1 0.03 -0.05 0.04 -0.04 7.75 7.73 2dkwA17 ASN 61 H 0.05 0.29 -0.39 -0.55 8.53 7.94 2dkwA17 ASN 61 HA -0.03 0.15 0.56 -0.75 4.76 4.68 2dkwA17 ASN 61 HB2 -0.07 0.22 -0.02 -0.04 2.88 2.96 2dkwA17 ASN 61 HB3 -0.30 -0.19 -0.18 -0.04 2.79 2.07 2dkwA17 ASN 61 HD21 -0.06 0.07 0.01 -0.04 7.03 7.01 2dkwA17 ASN 61 HD22 -0.08 -0.04 -0.00 -0.04 7.74 7.59 2dkwA17 TYR 62 H 0.04 0.03 -0.11 -0.55 8.29 7.70 2dkwA17 TYR 62 HA 0.04 0.06 0.44 -0.75 4.56 4.33 2dkwA17 TYR 62 HB2 0.06 0.02 -0.02 -0.04 3.06 3.08 2dkwA17 TYR 62 HB3 0.07 -0.04 -0.11 -0.04 2.98 2.86 2dkwA17 TYR 62 HD2 0.10 -0.03 -0.07 -0.04 7.15 7.10 2dkwA17 TYR 62 HE2 0.05 0.08 -0.12 -0.04 6.85 6.83 2dkwA17 LEU 63 H 0.18 -0.07 0.17 -0.55 8.37 8.10 2dkwA17 LEU 63 HA 0.02 0.24 0.86 -0.75 4.35 4.71 2dkwA17 LEU 63 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 2dkwA17 LEU 63 HB3 0.04 0.14 -0.10 -0.04 1.64 1.68 2dkwA17 LEU 63 HG 0.04 -0.23 0.01 -0.04 1.64 1.42 2dkwA17 LEU 63 HD13 -0.02 -0.02 -0.32 -0.04 0.93 0.53 2dkwA17 LEU 63 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 2dkwA17 THR 64 H 0.09 -0.01 0.18 -0.55 8.28 7.99 2dkwA17 THR 64 HA -0.07 0.25 0.88 -0.75 4.39 4.71 2dkwA17 THR 64 HB -0.02 -0.21 0.05 -0.04 4.32 4.10 2dkwA17 THR 64 HG23 -0.06 0.10 -0.22 -0.04 1.22 0.99 2dkwA17 ALA 65 H -0.08 0.24 0.15 -0.55 8.40 8.17 2dkwA17 ALA 65 HA -0.03 0.13 0.43 -0.75 4.34 4.12 2dkwA17 ALA 65 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2dkwA17 LYS 66 H -0.01 0.05 -0.20 -0.55 8.42 7.71 2dkwA17 LYS 66 HA 0.02 0.14 0.43 -0.75 4.32 4.17 2dkwA17 LYS 66 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 2dkwA17 LYS 66 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 2dkwA17 LYS 66 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.29 2dkwA17 LYS 66 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 2dkwA17 LYS 66 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2dkwA17 LYS 66 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 2dkwA17 LYS 66 HE2 0.02 0.01 -0.06 -0.04 2.99 2.91 2dkwA17 LYS 66 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 2dkwA17 ASP 67 H 0.05 0.07 -0.12 -0.55 8.40 7.86 2dkwA17 ASP 67 HA 0.06 0.09 0.31 -0.75 4.63 4.34 2dkwA17 ASP 67 HB2 0.14 -0.07 0.12 -0.04 2.71 2.86 2dkwA17 ASP 67 HB3 0.22 0.08 -0.04 -0.04 2.70 2.93 2dkwA17 PHE 68 H 0.08 0.16 -0.70 -0.55 8.34 7.32 2dkwA17 PHE 68 HA -0.56 0.05 0.38 -0.75 4.62 3.74 2dkwA17 PHE 68 HB2 -0.78 -0.01 0.04 -0.04 3.15 2.37 2dkwA17 PHE 68 HB3 -0.25 0.21 0.14 -0.04 3.06 3.12 2dkwA17 PHE 68 HD2 -0.47 0.03 -0.10 -0.04 7.28 6.70 2dkwA17 PHE 68 HE2 -0.17 0.01 -0.11 -0.04 7.38 7.07 2dkwA17 PHE 68 HZ -0.17 -0.01 -0.05 -0.04 7.32 7.05 2dkwA17 LEU 69 H 0.17 0.44 -0.00 -0.55 8.37 8.44 2dkwA17 LEU 69 HA -0.16 -0.02 0.35 -0.75 4.35 3.77 2dkwA17 LEU 69 HB2 -0.02 0.17 0.21 -0.04 1.64 1.97 2dkwA17 LEU 69 HB3 -0.17 -0.01 -0.03 -0.04 1.64 1.39 2dkwA17 LEU 69 HG 0.09 0.01 0.07 -0.04 1.64 1.77 2dkwA17 LEU 69 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.81 2dkwA17 LEU 69 HD23 -0.49 -0.01 -0.03 -0.04 0.89 0.33 2dkwA17 LYS 70 H -0.04 0.36 -0.47 -0.55 8.42 7.72 2dkwA17 LYS 70 HA -0.02 0.02 0.35 -0.75 4.32 3.91 2dkwA17 LYS 70 HB2 0.01 0.28 0.11 -0.04 1.87 2.23 2dkwA17 LYS 70 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 2dkwA17 LYS 70 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2dkwA17 LYS 70 HG3 0.01 0.02 -0.05 -0.04 1.46 1.40 2dkwA17 LYS 70 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.52 2dkwA17 LYS 70 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2dkwA17 LYS 70 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 2dkwA17 LYS 70 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 2dkwA17 ASP 71 H -0.13 0.46 -0.20 -0.55 8.40 7.98 2dkwA17 ASP 71 HA -0.04 0.06 0.44 -0.75 4.63 4.33 2dkwA17 ASP 71 HB2 0.10 0.01 0.10 -0.04 2.71 2.88 2dkwA17 ASP 71 HB3 -0.23 0.20 0.22 -0.04 2.70 2.84 2dkwA17 ILE 72 H -0.42 0.45 -0.09 -0.55 8.25 7.64 2dkwA17 ILE 72 HA -0.22 -0.01 0.34 -0.75 4.18 3.54 2dkwA17 ILE 72 HB -0.26 0.17 0.10 -0.04 1.89 1.85 2dkwA17 ILE 72 HG12 -1.14 0.10 -0.06 -0.04 1.49 0.35 2dkwA17 ILE 72 HG13 -0.33 -0.02 -0.02 -0.04 1.21 0.80 2dkwA17 ILE 72 HG23 -0.17 -0.02 -0.01 -0.04 0.93 0.70 2dkwA17 ILE 72 HD13 -0.49 -0.02 -0.07 -0.04 0.88 0.26 2dkwA17 ASP 73 H -0.11 0.40 -0.53 -0.55 8.40 7.61 2dkwA17 ASP 73 HA -0.03 0.01 0.47 -0.75 4.63 4.33 2dkwA17 ASP 73 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 2dkwA17 ASP 73 HB3 -0.02 0.27 0.13 -0.04 2.70 3.05 2dkwA17 LEU 74 H -0.05 0.44 -0.29 -0.55 8.37 7.93 2dkwA17 LEU 74 HA 0.00 0.03 0.47 -0.75 4.35 4.10 2dkwA17 LEU 74 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 2dkwA17 LEU 74 HB3 -0.01 0.11 0.05 -0.04 1.64 1.76 2dkwA17 LEU 74 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2dkwA17 LEU 74 HD13 0.02 -0.03 0.06 -0.04 0.93 0.94 2dkwA17 LEU 74 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2dkwA17 ILE 75 H -0.05 0.28 -0.60 -0.55 8.25 7.33 2dkwA17 ILE 75 HA 0.04 0.17 0.51 -0.75 4.18 4.15 2dkwA17 ILE 75 HB -0.10 0.21 0.15 -0.04 1.89 2.11 2dkwA17 ILE 75 HG12 0.01 -0.01 -0.24 -0.04 1.49 1.21 2dkwA17 ILE 75 HG13 -0.05 0.12 -0.14 -0.04 1.21 1.10 2dkwA17 ILE 75 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2dkwA17 ILE 75 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.60 2dkwA17 CYS 76 H -0.06 0.34 0.02 -0.55 8.50 8.25 2dkwA17 CYS 76 HA 0.04 0.02 0.40 -0.75 4.58 4.28 2dkwA17 CYS 76 HB2 -0.02 -0.01 0.06 -0.04 2.97 2.97 2dkwA17 CYS 76 HB3 -0.09 0.02 0.16 -0.04 2.97 3.02 2dkwA17 SER 77 H 0.01 0.21 -0.59 -0.55 8.46 7.54 2dkwA17 SER 77 HA 0.02 0.08 0.53 -0.75 4.49 4.36 2dkwA17 SER 77 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 2dkwA17 SER 77 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.82 2dkwA17 ASN 78 H 0.05 0.43 -0.09 -0.55 8.53 8.38 2dkwA17 ASN 78 HA 0.10 -0.04 0.35 -0.75 4.76 4.42 2dkwA17 ASN 78 HB2 0.09 0.12 0.31 -0.04 2.88 3.36 2dkwA17 ASN 78 HB3 0.15 -0.05 0.05 -0.04 2.79 2.91 2dkwA17 ASN 78 HD21 0.07 -0.10 0.13 -0.04 7.03 7.09 2dkwA17 ASN 78 HD22 0.06 0.26 0.07 -0.04 7.74 8.09 2dkwA17 ALA 79 H 0.13 0.38 -0.44 -0.55 8.40 7.92 2dkwA17 ALA 79 HA 0.15 0.13 0.39 -0.75 4.34 4.26 2dkwA17 ALA 79 HB3 0.18 0.04 0.03 -0.04 1.41 1.62 2dkwA17 LEU 80 H 0.09 0.32 -0.05 -0.55 8.37 8.18 2dkwA17 LEU 80 HA 0.04 -0.03 0.30 -0.75 4.35 3.91 2dkwA17 LEU 80 HB2 0.02 0.11 0.20 -0.04 1.64 1.93 2dkwA17 LEU 80 HB3 0.00 -0.06 0.04 -0.04 1.64 1.59 2dkwA17 LEU 80 HG 0.07 0.01 0.16 -0.04 1.64 1.84 2dkwA17 LEU 80 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2dkwA17 LEU 80 HD23 0.02 -0.02 0.08 -0.04 0.89 0.93 2dkwA17 GLU 81 H -0.01 0.37 -0.97 -0.55 8.60 7.45 2dkwA17 GLU 81 HA -0.14 -0.01 0.48 -0.75 4.29 3.87 2dkwA17 GLU 81 HB2 -0.13 0.06 -0.01 -0.04 2.09 1.97 2dkwA17 GLU 81 HB3 -0.50 0.10 0.12 -0.04 1.99 1.67 2dkwA17 GLU 81 HG2 -0.49 -0.03 -0.03 -0.04 2.34 1.74 2dkwA17 GLU 81 HG3 -0.19 -0.04 0.01 -0.04 2.34 2.08 2dkwA17 TYR 82 H 0.04 0.52 0.12 -0.55 8.29 8.42 2dkwA17 TYR 82 HA 0.02 0.07 0.78 -0.75 4.56 4.67 2dkwA17 TYR 82 HB2 0.03 0.19 0.29 -0.04 3.06 3.53 2dkwA17 TYR 82 HB3 0.03 -0.24 0.29 -0.04 2.98 3.02 2dkwA17 TYR 82 HD2 0.03 0.13 0.09 -0.04 7.15 7.35 2dkwA17 TYR 82 HE2 0.02 -0.01 0.04 -0.04 6.85 6.86 2dkwA17 ASN 83 H 0.03 0.34 -0.80 -0.55 8.53 7.54 2dkwA17 ASN 83 HA 0.06 0.12 0.86 -0.75 4.76 5.05 2dkwA17 ASN 83 HB2 0.04 0.07 -0.08 -0.04 2.88 2.87 2dkwA17 ASN 83 HB3 0.03 -0.10 -0.01 -0.04 2.79 2.67 2dkwA17 ASN 83 HD21 0.06 -0.04 -0.35 -0.04 7.03 6.67 2dkwA17 ASN 83 HD22 0.06 -0.06 -0.24 -0.04 7.74 7.46 2dkwA17 PRO 84 HA 0.02 0.11 0.44 -0.51 4.44 4.51 2dkwA17 PRO 84 HB2 0.02 -0.11 0.03 -0.04 2.28 2.17 2dkwA17 PRO 84 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 2dkwA17 PRO 84 HG2 0.03 -0.05 0.05 -0.04 2.03 2.03 2dkwA17 PRO 84 HG3 0.05 0.04 0.03 -0.04 2.03 2.12 2dkwA17 PRO 84 HD2 0.05 0.16 0.10 -0.04 3.68 3.95 2dkwA17 PRO 84 HD3 0.08 0.13 -0.29 -0.04 3.65 3.53 2dkwA17 ASP 85 H 0.01 0.17 0.12 -0.55 8.40 8.16 2dkwA17 ASP 85 HA 0.02 0.18 0.58 -0.75 4.63 4.65 2dkwA17 ASP 85 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 2dkwA17 ASP 85 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 2dkwA17 LYS 86 H 0.02 0.08 -0.85 -0.55 8.42 7.11 2dkwA17 LYS 86 HA 0.01 0.03 0.31 -0.75 4.32 3.92 2dkwA17 LYS 86 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 2dkwA17 LYS 86 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 2dkwA17 LYS 86 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 2dkwA17 LYS 86 HG3 0.01 0.01 -0.05 -0.04 1.46 1.40 2dkwA17 LYS 86 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2dkwA17 LYS 86 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 2dkwA17 LYS 86 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2dkwA17 LYS 86 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2dkwA17 ASP 87 H 0.01 0.10 -0.19 -0.55 8.40 7.78 2dkwA17 ASP 87 HA 0.01 0.26 0.89 -0.75 4.63 5.03 2dkwA17 ASP 87 HB2 0.00 -0.15 0.03 -0.04 2.71 2.55 2dkwA17 ASP 87 HB3 0.00 0.07 0.03 -0.04 2.70 2.76 2dkwA17 PRO 88 HA 0.01 0.17 0.46 -0.51 4.44 4.57 2dkwA17 PRO 88 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 2dkwA17 PRO 88 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 2dkwA17 PRO 88 HG2 0.00 -0.06 0.15 -0.04 2.03 2.08 2dkwA17 PRO 88 HG3 0.00 0.10 0.11 -0.04 2.03 2.21 2dkwA17 PRO 88 HD2 0.00 0.07 0.25 -0.04 3.68 3.97 2dkwA17 PRO 88 HD3 0.00 0.26 0.23 -0.04 3.65 4.10 2dkwA17 GLY 89 H 0.00 0.19 -0.02 -0.55 8.43 8.06 2dkwA17 GLY 89 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 2dkwA17 GLY 89 HA3 -0.00 0.08 0.27 -0.51 4.01 3.85 2dkwA17 ASP 90 H 0.01 0.15 -0.93 -0.55 8.40 7.08 2dkwA17 ASP 90 HA 0.01 -0.02 0.26 -0.75 4.63 4.12 2dkwA17 ASP 90 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 2dkwA17 ASP 90 HB3 0.02 0.24 0.06 -0.04 2.70 2.98 2dkwA17 LYS 91 H 0.03 0.54 -0.32 -0.55 8.42 8.12 2dkwA17 LYS 91 HA 0.09 0.02 0.32 -0.75 4.32 3.99 2dkwA17 LYS 91 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 2dkwA17 LYS 91 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 2dkwA17 LYS 91 HG2 0.03 0.13 0.15 -0.04 1.46 1.73 2dkwA17 LYS 91 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2dkwA17 LYS 91 HD2 0.06 -0.02 0.03 -0.04 1.69 1.71 2dkwA17 LYS 91 HD3 0.06 -0.02 0.05 -0.04 1.68 1.73 2dkwA17 LYS 91 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 2dkwA17 LYS 91 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 2dkwA17 ILE 92 H 0.02 0.43 -0.21 -0.55 8.25 7.95 2dkwA17 ILE 92 HA 0.03 0.01 0.40 -0.75 4.18 3.86 2dkwA17 ILE 92 HB 0.00 0.02 0.18 -0.04 1.89 2.05 2dkwA17 ILE 92 HG12 -0.03 -0.03 0.05 -0.04 1.49 1.44 2dkwA17 ILE 92 HG13 -0.01 0.07 0.13 -0.04 1.21 1.37 2dkwA17 ILE 92 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 2dkwA17 ILE 92 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 2dkwA17 ILE 93 H 0.02 0.21 -0.01 -0.55 8.25 7.92 2dkwA17 ILE 93 HA 0.01 -0.03 0.36 -0.75 4.18 3.77 2dkwA17 ILE 93 HB 0.01 0.15 0.15 -0.04 1.89 2.17 2dkwA17 ILE 93 HG12 -0.11 -0.02 0.03 -0.04 1.49 1.35 2dkwA17 ILE 93 HG13 -0.03 -0.04 0.06 -0.04 1.21 1.16 2dkwA17 ILE 93 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 2dkwA17 ILE 93 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.77 2dkwA17 ARG 94 H 0.07 0.51 -0.19 -0.55 8.46 8.31 2dkwA17 ARG 94 HA 0.08 -0.01 0.36 -0.75 4.34 4.01 2dkwA17 ARG 94 HB2 0.10 0.21 0.12 -0.04 1.90 2.28 2dkwA17 ARG 94 HB3 0.00 -0.05 0.00 -0.04 1.80 1.72 2dkwA17 ARG 94 HG2 0.04 -0.01 0.03 -0.04 1.67 1.69 2dkwA17 ARG 94 HG3 0.05 0.05 -0.08 -0.04 1.67 1.64 2dkwA17 ARG 94 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 2dkwA17 ARG 94 HD3 0.02 0.06 -0.01 -0.04 3.22 3.24 2dkwA17 HIS 95 H 0.23 0.54 -0.13 -0.55 8.41 8.51 2dkwA17 HIS 95 HA 0.06 -0.02 0.50 -0.75 4.63 4.41 2dkwA17 HIS 95 HB2 0.04 0.20 0.26 -0.04 3.26 3.73 2dkwA17 HIS 95 HB3 0.05 -0.10 0.03 -0.04 3.20 3.14 2dkwA17 HIS 95 HD2 0.02 0.28 0.07 -0.04 6.97 7.30 2dkwA17 HIS 95 HE1 0.02 -0.02 0.00 -0.04 7.75 7.70 2dkwA17 ARG 96 H 0.20 0.65 -0.04 -0.55 8.46 8.72 2dkwA17 ARG 96 HA 0.24 -0.03 0.43 -0.75 4.34 4.22 2dkwA17 ARG 96 HB2 0.31 0.16 0.21 -0.04 1.90 2.54 2dkwA17 ARG 96 HB3 0.50 -0.05 0.02 -0.04 1.80 2.24 2dkwA17 ARG 96 HG2 0.12 0.13 -0.12 -0.04 1.67 1.76 2dkwA17 ARG 96 HG3 0.06 -0.05 -0.06 -0.04 1.67 1.57 2dkwA17 ARG 96 HD2 0.07 0.07 0.02 -0.04 3.22 3.34 2dkwA17 ARG 96 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.20 2dkwA17 ALA 97 H 0.32 0.71 -0.03 -0.55 8.40 8.86 2dkwA17 ALA 97 HA 0.04 -0.04 0.38 -0.75 4.34 3.96 2dkwA17 ALA 97 HB3 0.17 0.05 0.13 -0.04 1.41 1.72 2dkwA17 CYS 98 H 0.08 0.40 -0.38 -0.55 8.50 8.06 2dkwA17 CYS 98 HA -0.00 0.02 0.52 -0.75 4.58 4.36 2dkwA17 CYS 98 HB2 -0.02 0.08 0.16 -0.04 2.97 3.15 2dkwA17 CYS 98 HB3 0.03 0.14 0.11 -0.04 2.97 3.21 2dkwA17 THR 99 H 0.13 0.47 -0.11 -0.55 8.28 8.22 2dkwA17 THR 99 HA 0.10 -0.00 0.51 -0.75 4.39 4.24 2dkwA17 THR 99 HB 0.35 0.14 0.17 -0.04 4.32 4.93 2dkwA17 THR 99 HG23 0.34 -0.03 0.00 -0.04 1.22 1.49 2dkwA17 LEU 100 H 0.00 0.49 -0.28 -0.55 8.37 8.04 2dkwA17 LEU 100 HA -0.61 0.04 0.49 -0.75 4.35 3.51 2dkwA17 LEU 100 HB2 -0.46 -0.00 0.04 -0.04 1.64 1.17 2dkwA17 LEU 100 HB3 -0.38 0.19 0.14 -0.04 1.64 1.55 2dkwA17 LEU 100 HG -0.34 -0.02 -0.13 -0.04 1.64 1.10 2dkwA17 LEU 100 HD13 -0.47 -0.02 0.04 -0.04 0.93 0.44 2dkwA17 LEU 100 HD23 -0.66 -0.01 -0.03 -0.04 0.89 0.14 2dkwA17 LYS 101 H -0.08 0.35 -0.20 -0.55 8.42 7.94 2dkwA17 LYS 101 HA -0.02 0.04 0.47 -0.75 4.32 4.06 2dkwA17 LYS 101 HB2 -0.03 0.09 0.16 -0.04 1.87 2.05 2dkwA17 LYS 101 HB3 -0.02 0.07 0.16 -0.04 1.79 1.96 2dkwA17 LYS 101 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.30 2dkwA17 LYS 101 HG3 0.12 -0.04 0.02 -0.04 1.46 1.51 2dkwA17 LYS 101 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2dkwA17 LYS 101 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 2dkwA17 LYS 101 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 2dkwA17 LYS 101 HE3 -0.11 -0.01 -0.03 -0.04 2.99 2.79 2dkwA17 ASP 102 H -0.01 0.50 -0.01 -0.55 8.40 8.33 2dkwA17 ASP 102 HA 0.01 0.02 0.36 -0.75 4.63 4.28 2dkwA17 ASP 102 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 2dkwA17 ASP 102 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.64 2dkwA17 THR 103 H -0.03 0.44 -0.19 -0.55 8.28 7.96 2dkwA17 THR 103 HA -0.00 -0.01 0.34 -0.75 4.39 3.97 2dkwA17 THR 103 HB -0.33 0.05 0.14 -0.04 4.32 4.14 2dkwA17 THR 103 HG23 -0.13 -0.02 -0.10 -0.04 1.22 0.93 2dkwA17 ALA 104 H -0.11 0.41 -0.35 -0.55 8.40 7.80 2dkwA17 ALA 104 HA -0.06 -0.00 0.39 -0.75 4.34 3.91 2dkwA17 ALA 104 HB3 -0.06 0.04 0.13 -0.04 1.41 1.47 2dkwA17 HIS 105 H 0.11 0.63 0.04 -0.55 8.41 8.65 2dkwA17 HIS 105 HA 0.02 -0.07 0.35 -0.75 4.63 4.17 2dkwA17 HIS 105 HB2 -0.01 0.16 0.16 -0.04 3.26 3.52 2dkwA17 HIS 105 HB3 0.00 -0.04 -0.02 -0.04 3.20 3.10 2dkwA17 HIS 105 HD2 -0.04 0.16 0.03 -0.04 6.97 7.08 2dkwA17 HIS 105 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2dkwA17 ALA 106 H 0.07 0.58 -0.56 -0.55 8.40 7.94 2dkwA17 ALA 106 HA 0.05 -0.00 0.42 -0.75 4.34 4.05 2dkwA17 ALA 106 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 2dkwA17 ILE 107 H 0.01 0.64 0.16 -0.55 8.25 8.51 2dkwA17 ILE 107 HA 0.02 0.00 0.37 -0.75 4.18 3.82 2dkwA17 ILE 107 HB -0.05 0.06 0.17 -0.04 1.89 2.02 2dkwA17 ILE 107 HG12 -0.02 -0.05 0.07 -0.04 1.49 1.45 2dkwA17 ILE 107 HG13 -0.02 0.26 0.19 -0.04 1.21 1.60 2dkwA17 ILE 107 HG23 -0.08 -0.03 -0.05 -0.04 0.93 0.73 2dkwA17 ILE 107 HD13 -0.07 -0.03 -0.02 -0.04 0.88 0.73 2dkwA17 ILE 108 H 0.02 0.61 -0.32 -0.55 8.25 8.02 2dkwA17 ILE 108 HA 0.19 -0.07 0.44 -0.75 4.18 3.99 2dkwA17 ILE 108 HB 0.02 0.20 0.10 -0.04 1.89 2.18 2dkwA17 ILE 108 HG12 -0.01 0.30 -0.04 -0.04 1.49 1.70 2dkwA17 ILE 108 HG13 -0.01 -0.06 -0.07 -0.04 1.21 1.04 2dkwA17 ILE 108 HG23 0.05 -0.04 -0.06 -0.04 0.93 0.85 2dkwA17 ILE 108 HD13 -0.07 -0.03 -0.00 -0.04 0.88 0.74 2dkwA17 ALA 109 H 0.05 0.54 -0.03 -0.55 8.40 8.42 2dkwA17 ALA 109 HA 0.03 0.03 0.51 -0.75 4.34 4.16 2dkwA17 ALA 109 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2dkwA17 ALA 110 H 0.05 0.38 -0.37 -0.55 8.40 7.91 2dkwA17 ALA 110 HA 0.03 0.05 0.58 -0.75 4.34 4.25 2dkwA17 ALA 110 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 2dkwA17 GLU 111 H 0.08 0.29 -0.16 -0.55 8.60 8.27 2dkwA17 GLU 111 HA 0.03 0.15 0.93 -0.75 4.29 4.64 2dkwA17 GLU 111 HB2 0.35 0.01 0.18 -0.04 2.09 2.59 2dkwA17 GLU 111 HB3 0.20 -0.10 -0.00 -0.04 1.99 2.05 2dkwA17 GLU 111 HG2 0.08 0.00 -0.28 -0.04 2.34 2.10 2dkwA17 GLU 111 HG3 0.14 -0.04 -0.02 -0.04 2.34 2.38 2dkwA17 LEU 112 H 0.08 0.23 0.26 -0.55 8.37 8.39 2dkwA17 LEU 112 HA -0.22 -0.14 0.42 -0.75 4.35 3.65 2dkwA17 LEU 112 HB2 0.01 -0.02 0.28 -0.04 1.64 1.87 2dkwA17 LEU 112 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 2dkwA17 LEU 112 HG -0.04 -0.04 0.06 -0.04 1.64 1.58 2dkwA17 LEU 112 HD13 -0.23 -0.03 0.06 -0.04 0.93 0.68 2dkwA17 LEU 112 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 2dkwA17 ASP 113 H -0.02 -0.03 0.28 -0.55 8.40 8.08 2dkwA17 ASP 113 HA -0.01 0.42 0.99 -0.75 4.63 5.27 2dkwA17 ASP 113 HB2 -0.01 -0.10 0.20 -0.04 2.71 2.76 2dkwA17 ASP 113 HB3 0.00 -0.15 0.15 -0.04 2.70 2.66 2dkwA17 PRO 114 HA -0.00 0.09 0.41 -0.51 4.44 4.43 2dkwA17 PRO 114 HB2 -0.00 0.05 0.09 -0.04 2.28 2.37 2dkwA17 PRO 114 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2dkwA17 PRO 114 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2dkwA17 PRO 114 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 2dkwA17 PRO 114 HD2 -0.00 0.11 0.26 -0.04 3.68 4.00 2dkwA17 PRO 114 HD3 -0.00 0.29 0.21 -0.04 3.65 4.11 2dkwA17 GLU 115 H 0.02 -0.01 -0.63 -0.55 8.60 7.43 2dkwA17 GLU 115 HA 0.01 0.26 0.85 -0.75 4.29 4.66 2dkwA17 GLU 115 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 2dkwA17 GLU 115 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 2dkwA17 GLU 115 HG2 0.01 0.10 0.02 -0.04 2.34 2.42 2dkwA17 GLU 115 HG3 0.03 -0.23 0.09 -0.04 2.34 2.19 2dkwA17 PHE 116 H 0.11 0.08 0.04 -0.55 8.34 8.02 2dkwA17 PHE 116 HA -0.06 0.17 0.66 -0.75 4.62 4.63 2dkwA17 PHE 116 HB2 -0.10 0.06 0.15 -0.04 3.15 3.22 2dkwA17 PHE 116 HB3 -0.14 -0.01 0.19 -0.04 3.06 3.05 2dkwA17 PHE 116 HD2 -0.17 -0.00 0.05 -0.04 7.28 7.12 2dkwA17 PHE 116 HE2 -0.14 0.02 0.04 -0.04 7.38 7.27 2dkwA17 PHE 116 HZ -0.08 0.09 0.11 -0.04 7.32 7.40 2dkwA17 ASN 117 H -0.00 0.47 0.05 -0.55 8.53 8.50 2dkwA17 ASN 117 HA -0.21 -0.01 0.47 -0.75 4.76 4.26 2dkwA17 ASN 117 HB2 -0.04 0.08 0.09 -0.04 2.88 2.97 2dkwA17 ASN 117 HB3 -0.04 0.07 0.01 -0.04 2.79 2.79 2dkwA17 ASN 117 HD21 -0.04 0.08 -0.39 -0.04 7.03 6.64 2dkwA17 ASN 117 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.58 2dkwA17 LYS 118 H -0.06 0.12 -0.59 -0.55 8.42 7.33 2dkwA17 LYS 118 HA -0.06 0.10 0.47 -0.75 4.32 4.08 2dkwA17 LYS 118 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 2dkwA17 LYS 118 HB3 -0.03 0.13 0.06 -0.04 1.79 1.91 2dkwA17 LYS 118 HG2 -0.03 0.11 -0.04 -0.04 1.46 1.46 2dkwA17 LYS 118 HG3 -0.03 -0.04 -0.18 -0.04 1.46 1.18 2dkwA17 LYS 118 HD2 -0.01 0.22 0.25 -0.04 1.69 2.11 2dkwA17 LYS 118 HD3 -0.00 -0.02 0.13 -0.04 1.68 1.75 2dkwA17 LYS 118 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2dkwA17 LYS 118 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 2dkwA17 LEU 119 H -0.13 0.14 -0.42 -0.55 8.37 7.41 2dkwA17 LEU 119 HA -0.07 0.12 0.53 -0.75 4.35 4.18 2dkwA17 LEU 119 HB2 -0.19 0.05 0.30 -0.04 1.64 1.76 2dkwA17 LEU 119 HB3 -0.08 -0.00 0.06 -0.04 1.64 1.57 2dkwA17 LEU 119 HG 0.01 0.31 0.17 -0.04 1.64 2.09 2dkwA17 LEU 119 HD13 0.09 -0.01 0.04 -0.04 0.93 1.00 2dkwA17 LEU 119 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 2dkwA17 CYS 120 H -0.46 0.45 0.13 -0.55 8.50 8.07 2dkwA17 CYS 120 HA -0.20 0.05 0.35 -0.75 4.58 4.03 2dkwA17 CYS 120 HB2 -0.22 0.19 0.18 -0.04 2.97 3.08 2dkwA17 CYS 120 HB3 -0.58 0.04 0.19 -0.04 2.97 2.58 2dkwA17 GLU 121 H -0.15 0.23 -0.46 -0.55 8.60 7.67 2dkwA17 GLU 121 HA -0.05 0.02 0.43 -0.75 4.29 3.93 2dkwA17 GLU 121 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 2dkwA17 GLU 121 HB3 -0.07 -0.06 0.12 -0.04 1.99 1.95 2dkwA17 GLU 121 HG2 -0.08 0.07 0.13 -0.04 2.34 2.42 2dkwA17 GLU 121 HG3 -0.05 0.14 -0.21 -0.04 2.34 2.18 2dkwA17 GLU 122 H -0.08 0.27 -0.37 -0.55 8.60 7.87 2dkwA17 GLU 122 HA -0.03 -0.03 0.40 -0.75 4.29 3.88 2dkwA17 GLU 122 HB2 -0.05 0.16 0.44 -0.04 2.09 2.60 2dkwA17 GLU 122 HB3 -0.04 -0.06 0.12 -0.04 1.99 1.97 2dkwA17 GLU 122 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.25 2dkwA17 GLU 122 HG3 -0.02 -0.00 0.10 -0.04 2.34 2.37 2dkwA17 ILE 123 H -0.04 0.37 -0.29 -0.55 8.25 7.74 2dkwA17 ILE 123 HA -0.01 -0.01 0.40 -0.75 4.18 3.80 2dkwA17 ILE 123 HB -0.03 0.19 0.06 -0.04 1.89 2.07 2dkwA17 ILE 123 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.40 2dkwA17 ILE 123 HG13 -0.03 -0.01 0.02 -0.04 1.21 1.15 2dkwA17 ILE 123 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2dkwA17 ILE 123 HD13 -0.02 0.00 0.05 -0.04 0.88 0.87 2dkwA17 LYS 124 H -0.03 0.32 -0.43 -0.55 8.42 7.73 2dkwA17 LYS 124 HA -0.01 0.03 0.22 -0.75 4.32 3.81 2dkwA17 LYS 124 HB2 -0.02 -0.14 0.18 -0.04 1.87 1.85 2dkwA17 LYS 124 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2dkwA17 LYS 124 HG2 -0.00 -0.04 -0.13 -0.04 1.46 1.25 2dkwA17 LYS 124 HG3 0.00 0.19 0.06 -0.04 1.46 1.66 2dkwA17 LYS 124 HD2 -0.01 -0.09 0.03 -0.04 1.69 1.59 2dkwA17 LYS 124 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2dkwA17 LYS 124 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2dkwA17 LYS 124 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 2dkwA17 GLU 125 H -0.01 0.29 -0.29 -0.55 8.60 8.05 2dkwA17 GLU 125 HA -0.01 -0.04 0.28 -0.75 4.29 3.77 2dkwA17 GLU 125 HB2 -0.01 0.17 0.18 -0.04 2.09 2.39 2dkwA17 GLU 125 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.92 2dkwA17 GLU 125 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.31 2dkwA17 GLU 125 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.31 2dkwA17 SER 126 H -0.01 0.08 -0.09 -0.55 8.46 7.89 2dkwA17 SER 126 HA -0.00 -0.03 0.42 -0.75 4.49 4.12 2dkwA17 SER 126 HB2 -0.00 0.01 0.17 -0.04 3.95 4.08 2dkwA17 SER 126 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2dkwA17 GLY 127 H -0.00 0.43 -0.08 -0.55 8.43 8.23 2dkwA17 GLY 127 HA2 0.00 -0.05 0.38 -0.51 4.01 3.84 2dkwA17 GLY 127 HA3 0.00 -0.06 0.32 -0.51 4.01 3.77 2dkwA17 PRO 128 HA 0.00 0.02 0.49 -0.51 4.44 4.44 2dkwA17 PRO 128 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 2dkwA17 PRO 128 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 2dkwA17 PRO 128 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 2dkwA17 PRO 128 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2dkwA17 PRO 128 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 2dkwA17 PRO 128 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 2dkwA17 SER 129 H 0.00 0.11 0.18 -0.55 8.46 8.20 2dkwA17 SER 129 HA 0.00 0.14 0.78 -0.75 4.49 4.66 2dkwA17 SER 129 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 2dkwA17 SER 129 HB3 0.00 -0.20 0.05 -0.04 3.93 3.74 2dkwA17 SER 130 H 0.00 0.10 0.09 -0.55 8.46 8.11 2dkwA17 SER 130 HA 0.01 0.09 0.37 -0.75 4.49 4.20 2dkwA17 SER 130 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 2dkwA17 SER 130 HB3 0.01 -0.06 0.14 -0.04 3.93 3.97 2dkwA17 GLY 131 H 0.00 0.09 -0.12 -0.55 8.43 7.86 2dkwA17 GLY 131 HA2 0.00 0.11 0.05 -0.51 4.01 3.66 2dkwA17 GLY 131 HA3 0.00 0.20 0.46 -0.51 4.01 4.17