============================================================================= 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 -4.882 -2.024 -3.626 -99.200 -91.000 TYR 22 0.840 -0.743 -3.633 0.896 -99.200 -91.000 TYR 37 0.840 -14.504 0.659 1.035 -99.200 -91.000 HIS 43 0.900 -11.524 5.343 3.098 -99.200 -91.000 HIS 49 0.900 -14.030 9.378 3.459 -99.200 -91.000 PHE 54 1.000 1.026 4.684 9.970 -99.200 -91.000 HIS 69 0.900 -6.556 -6.846 19.157 -99.200 -91.000 PHE 81 1.000 -7.778 -12.628 10.059 -99.200 -91.000 TYR 84 0.840 6.966 -11.151 6.844 -99.200 -91.000 TYR 85 0.840 1.937 -10.253 13.891 -99.200 -91.000 HIS 90 0.900 -2.131 -0.308 13.791 -99.200 -91.000 PHE 92 1.000 -3.339 -7.429 10.011 -99.200 -91.000 TYR 99 0.840 12.444 -3.564 4.004 -99.200 -91.000 HIS 100 0.900 7.477 -1.387 10.203 -99.200 -91.000 PHE 115 1.000 15.324 -3.174 -2.426 -99.200 -91.000 PHE 116 1.000 21.102 2.122 0.285 -99.200 -91.000 HIS 117 0.900 16.002 4.699 6.299 -99.200 -91.000 HIS 133 0.900 21.548 7.886 -1.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dktA4 GLY 1 HA2 0.00 -0.09 0.24 -0.51 4.01 3.65 2dktA4 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2dktA4 SER 2 H 0.00 0.14 0.14 -0.55 8.46 8.19 2dktA4 SER 2 HA 0.00 0.21 0.83 -0.75 4.49 4.77 2dktA4 SER 2 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.86 2dktA4 SER 2 HB3 0.00 -0.04 0.07 -0.04 3.93 3.91 2dktA4 SER 3 H 0.00 0.26 0.18 -0.55 8.46 8.36 2dktA4 SER 3 HA 0.00 0.08 0.66 -0.75 4.49 4.47 2dktA4 SER 3 HB2 0.00 0.09 -0.14 -0.04 3.95 3.86 2dktA4 SER 3 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2dktA4 GLY 4 H 0.00 0.15 0.16 -0.55 8.43 8.19 2dktA4 GLY 4 HA2 0.00 0.23 0.95 -0.51 4.01 4.68 2dktA4 GLY 4 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 2dktA4 SER 5 H 0.00 0.17 0.14 -0.55 8.46 8.22 2dktA4 SER 5 HA 0.00 0.16 0.98 -0.75 4.49 4.87 2dktA4 SER 5 HB2 0.00 0.10 0.05 -0.04 3.95 4.07 2dktA4 SER 5 HB3 0.00 -0.01 0.02 -0.04 3.93 3.89 2dktA4 SER 6 H 0.00 0.16 0.15 -0.55 8.46 8.23 2dktA4 SER 6 HA 0.00 0.15 0.80 -0.75 4.49 4.69 2dktA4 SER 6 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 2dktA4 SER 6 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.85 2dktA4 GLY 7 H 0.00 0.06 0.05 -0.55 8.43 7.98 2dktA4 GLY 7 HA2 0.00 -0.05 0.39 -0.51 4.01 3.84 2dktA4 GLY 7 HA3 0.00 0.12 0.44 -0.51 4.01 4.05 2dktA4 GLY 8 H 0.00 0.12 0.09 -0.55 8.43 8.10 2dktA4 GLY 8 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 2dktA4 GLY 8 HA3 0.00 0.23 0.94 -0.51 4.01 4.67 2dktA4 VAL 9 H 0.00 0.34 0.09 -0.55 8.24 8.12 2dktA4 VAL 9 HA 0.00 0.06 0.61 -0.75 4.13 4.05 2dktA4 VAL 9 HB 0.00 0.02 -0.08 -0.04 2.12 2.02 2dktA4 VAL 9 HG13 0.00 0.02 0.08 -0.04 0.97 1.03 2dktA4 VAL 9 HG23 0.00 0.00 -0.34 -0.04 0.95 0.57 2dktA4 ARG 10 H 0.00 0.12 0.12 -0.55 8.46 8.15 2dktA4 ARG 10 HA 0.00 0.19 0.82 -0.75 4.34 4.60 2dktA4 ARG 10 HB2 0.00 -0.02 0.03 -0.04 1.90 1.88 2dktA4 ARG 10 HB3 0.00 0.06 0.06 -0.04 1.80 1.88 2dktA4 ARG 10 HG2 0.00 0.02 -0.01 -0.04 1.67 1.63 2dktA4 ARG 10 HG3 0.00 0.08 -0.13 -0.04 1.67 1.58 2dktA4 ARG 10 HD2 0.00 0.00 -0.10 -0.04 3.22 3.08 2dktA4 ARG 10 HD3 0.00 -0.12 -0.09 -0.04 3.22 2.97 2dktA4 ASN 11 H 0.01 0.12 0.14 -0.55 8.53 8.25 2dktA4 ASN 11 HA 0.01 0.15 0.71 -0.75 4.76 4.88 2dktA4 ASN 11 HB2 0.01 -0.03 0.04 -0.04 2.88 2.86 2dktA4 ASN 11 HB3 0.02 0.06 0.01 -0.04 2.79 2.83 2dktA4 ASN 11 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2dktA4 ASN 11 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2dktA4 LEU 12 H 0.02 0.15 0.12 -0.55 8.37 8.12 2dktA4 LEU 12 HA 0.02 -0.04 0.37 -0.75 4.35 3.95 2dktA4 LEU 12 HB2 0.03 0.03 0.14 -0.04 1.64 1.81 2dktA4 LEU 12 HB3 0.05 0.00 0.11 -0.04 1.64 1.77 2dktA4 LEU 12 HG 0.03 -0.04 0.04 -0.04 1.64 1.62 2dktA4 LEU 12 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.91 2dktA4 LEU 12 HD23 0.06 0.03 -0.12 -0.04 0.89 0.81 2dktA4 ALA 13 H 0.01 0.04 0.22 -0.55 8.40 8.12 2dktA4 ALA 13 HA 0.01 0.02 0.36 -0.75 4.34 3.98 2dktA4 ALA 13 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2dktA4 GLN 14 H 0.01 0.07 0.18 -0.55 8.47 8.18 2dktA4 GLN 14 HA 0.02 0.11 0.59 -0.75 4.36 4.32 2dktA4 GLN 14 HB2 0.01 -0.03 0.07 -0.04 2.15 2.15 2dktA4 GLN 14 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 2dktA4 GLN 14 HG2 0.01 0.00 0.12 -0.04 2.40 2.48 2dktA4 GLN 14 HG3 0.01 -0.00 0.06 -0.04 2.39 2.42 2dktA4 GLN 14 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 2dktA4 GLN 14 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2dktA4 GLY 15 H 0.03 0.10 0.05 -0.55 8.43 8.06 2dktA4 GLY 15 HA2 0.02 0.13 0.49 -0.51 4.01 4.15 2dktA4 GLY 15 HA3 0.03 0.05 0.26 -0.51 4.01 3.85 2dktA4 PRO 16 HA 0.04 0.03 0.42 -0.51 4.44 4.42 2dktA4 PRO 16 HB2 0.02 0.06 -0.02 -0.04 2.28 2.29 2dktA4 PRO 16 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2dktA4 PRO 16 HG2 0.02 0.09 -0.00 -0.04 2.03 2.09 2dktA4 PRO 16 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 2dktA4 PRO 16 HD2 0.02 0.20 -0.00 -0.04 3.68 3.85 2dktA4 PRO 16 HD3 0.01 0.02 0.08 -0.04 3.65 3.73 2dktA4 ARG 17 H 0.03 0.09 -0.42 -0.55 8.46 7.62 2dktA4 ARG 17 HA 0.06 0.13 0.68 -0.75 4.34 4.46 2dktA4 ARG 17 HB2 0.03 0.02 0.08 -0.04 1.90 1.98 2dktA4 ARG 17 HB3 0.03 0.01 0.16 -0.04 1.80 1.96 2dktA4 ARG 17 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 2dktA4 ARG 17 HG3 0.03 0.01 -0.12 -0.04 1.67 1.55 2dktA4 ARG 17 HD2 0.02 0.04 -0.06 -0.04 3.22 3.18 2dktA4 ARG 17 HD3 0.02 -0.12 -0.02 -0.04 3.22 3.06 2dktA4 GLY 18 H 0.07 0.13 -0.72 -0.55 8.43 7.37 2dktA4 GLY 18 HA2 0.11 -0.13 0.58 -0.51 4.01 4.05 2dktA4 GLY 18 HA3 0.07 0.08 0.83 -0.51 4.01 4.49 2dktA4 CYS 19 H 0.12 0.16 0.29 -0.55 8.50 8.52 2dktA4 CYS 19 HA 0.03 0.24 0.84 -0.75 4.58 4.94 2dktA4 CYS 19 HB2 0.10 -0.08 0.12 -0.04 2.97 3.08 2dktA4 CYS 19 HB3 0.13 0.12 0.10 -0.04 2.97 3.27 2dktA4 GLU 20 H -0.11 0.18 0.12 -0.55 8.60 8.24 2dktA4 GLU 20 HA -0.11 0.10 0.24 -0.75 4.29 3.77 2dktA4 GLU 20 HB2 -0.38 -0.05 0.03 -0.04 2.09 1.64 2dktA4 GLU 20 HB3 -0.19 0.05 0.04 -0.04 1.99 1.85 2dktA4 GLU 20 HG2 -0.10 -0.03 0.11 -0.04 2.34 2.28 2dktA4 GLU 20 HG3 -0.13 0.01 0.04 -0.04 2.34 2.22 2dktA4 HIS 21 H -0.34 -0.12 -0.67 -0.55 8.41 6.75 2dktA4 HIS 21 HA -0.38 0.08 0.40 -0.75 4.63 3.97 2dktA4 HIS 21 HB2 -0.05 -0.10 0.10 -0.04 3.26 3.18 2dktA4 HIS 21 HB3 -0.51 0.01 0.01 -0.04 3.20 2.67 2dktA4 HIS 21 HD2 -0.11 0.07 -0.03 -0.04 6.97 6.85 2dktA4 HIS 21 HE1 0.00 0.06 -0.05 -0.04 7.75 7.72 2dktA4 TYR 22 H 0.13 0.07 0.08 -0.55 8.29 8.01 2dktA4 TYR 22 HA 0.04 0.16 0.75 -0.75 4.56 4.75 2dktA4 TYR 22 HB2 0.07 -0.01 -0.01 -0.04 3.06 3.06 2dktA4 TYR 22 HB3 0.05 0.02 0.07 -0.04 2.98 3.07 2dktA4 TYR 22 HD2 0.02 -0.05 -0.04 -0.04 7.15 7.04 2dktA4 TYR 22 HE2 -0.05 -0.06 -0.05 -0.04 6.85 6.65 2dktA4 ASP 23 H 0.17 0.03 0.17 -0.55 8.40 8.22 2dktA4 ASP 23 HA 0.10 0.17 0.83 -0.75 4.63 4.98 2dktA4 ASP 23 HB2 0.09 -0.26 0.25 -0.04 2.71 2.76 2dktA4 ASP 23 HB3 0.07 0.07 0.04 -0.04 2.70 2.84 2dktA4 ARG 24 H 0.13 0.17 0.19 -0.55 8.46 8.40 2dktA4 ARG 24 HA 0.17 0.32 0.79 -0.75 4.34 4.86 2dktA4 ARG 24 HB2 0.16 -0.09 0.16 -0.04 1.90 2.09 2dktA4 ARG 24 HB3 0.23 0.34 0.10 -0.04 1.80 2.43 2dktA4 ARG 24 HG2 0.19 -0.05 -0.08 -0.04 1.67 1.69 2dktA4 ARG 24 HG3 0.14 -0.13 0.10 -0.04 1.67 1.74 2dktA4 ARG 24 HD2 0.12 0.02 0.05 -0.04 3.22 3.37 2dktA4 ARG 24 HD3 0.10 0.19 0.12 -0.04 3.22 3.59 2dktA4 ALA 25 H 0.25 0.26 0.13 -0.55 8.40 8.50 2dktA4 ALA 25 HA 0.13 0.28 0.91 -0.75 4.34 4.90 2dktA4 ALA 25 HB3 0.19 0.00 0.02 -0.04 1.41 1.58 2dktA4 CYS 26 H 0.04 0.23 -0.16 -0.55 8.50 8.06 2dktA4 CYS 26 HA -0.14 0.01 0.82 -0.75 4.58 4.51 2dktA4 CYS 26 HB2 -0.67 0.12 -0.21 -0.04 2.97 2.16 2dktA4 CYS 26 HB3 -1.78 -0.11 -0.23 -0.04 2.97 0.81 2dktA4 LEU 27 H -0.07 0.25 0.08 -0.55 8.37 8.09 2dktA4 LEU 27 HA 0.02 0.30 0.67 -0.75 4.35 4.58 2dktA4 LEU 27 HB2 -0.02 -0.01 -0.04 -0.04 1.64 1.53 2dktA4 LEU 27 HB3 -0.01 -0.03 -0.28 -0.04 1.64 1.28 2dktA4 LEU 27 HG 0.03 -0.06 -0.87 -0.04 1.64 0.71 2dktA4 LEU 27 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.77 2dktA4 LEU 27 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.58 2dktA4 LEU 28 H 0.03 0.35 0.18 -0.55 8.37 8.38 2dktA4 LEU 28 HA -0.01 0.05 0.73 -0.75 4.35 4.37 2dktA4 LEU 28 HB2 -0.02 0.13 0.04 -0.04 1.64 1.75 2dktA4 LEU 28 HB3 0.01 0.03 0.12 -0.04 1.64 1.76 2dktA4 LEU 28 HG 0.03 0.02 0.05 -0.04 1.64 1.69 2dktA4 LEU 28 HD13 -0.04 0.06 -0.26 -0.04 0.93 0.64 2dktA4 LEU 28 HD23 -0.05 -0.06 -0.05 -0.04 0.89 0.70 2dktA4 LYS 29 H -0.02 0.22 0.10 -0.55 8.42 8.17 2dktA4 LYS 29 HA 0.02 0.12 0.38 -0.75 4.32 4.08 2dktA4 LYS 29 HB2 -0.01 -0.00 -0.07 -0.04 1.87 1.75 2dktA4 LYS 29 HB3 -0.01 -0.05 -0.09 -0.04 1.79 1.60 2dktA4 LYS 29 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.23 2dktA4 LYS 29 HG3 0.01 -0.07 -0.12 -0.04 1.46 1.24 2dktA4 LYS 29 HD2 0.00 -0.01 -0.18 -0.04 1.69 1.46 2dktA4 LYS 29 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.49 2dktA4 LYS 29 HE2 0.02 -0.04 -0.40 -0.04 2.99 2.53 2dktA4 LYS 29 HE3 0.01 -0.00 -0.20 -0.04 2.99 2.75 2dktA4 ALA 30 H 0.04 0.54 0.19 -0.55 8.40 8.62 2dktA4 ALA 30 HA -0.05 0.28 0.96 -0.75 4.34 4.78 2dktA4 ALA 30 HB3 0.06 -0.03 0.09 -0.04 1.41 1.49 2dktA4 PRO 31 HA 0.01 0.12 0.37 -0.51 4.44 4.43 2dktA4 PRO 31 HB2 -0.01 0.06 0.09 -0.04 2.28 2.39 2dktA4 PRO 31 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2dktA4 PRO 31 HG2 -0.03 -0.01 0.00 -0.04 2.03 1.96 2dktA4 PRO 31 HG3 -0.03 0.03 0.02 -0.04 2.03 2.00 2dktA4 PRO 31 HD2 -0.06 0.09 0.27 -0.04 3.68 3.94 2dktA4 PRO 31 HD3 -0.04 0.31 0.01 -0.04 3.65 3.89 2dktA4 CYS 32 H 0.02 -0.10 -0.88 -0.55 8.50 6.99 2dktA4 CYS 32 HA 0.02 0.25 0.83 -0.75 4.58 4.93 2dktA4 CYS 32 HB2 0.15 0.07 -0.06 -0.04 2.97 3.09 2dktA4 CYS 32 HB3 0.07 0.02 0.01 -0.04 2.97 3.02 2dktA4 CYS 33 H 0.15 -0.02 0.04 -0.55 8.50 8.12 2dktA4 CYS 33 HA 0.06 0.28 0.85 -0.75 4.58 5.01 2dktA4 CYS 33 HB2 0.18 0.06 0.13 -0.04 2.97 3.29 2dktA4 CYS 33 HB3 0.23 0.04 -0.05 -0.04 2.97 3.15 2dktA4 ASP 34 H 0.07 0.21 0.08 -0.55 8.40 8.20 2dktA4 ASP 34 HA 0.04 0.05 0.33 -0.75 4.63 4.29 2dktA4 ASP 34 HB2 0.03 -0.02 -0.09 -0.04 2.71 2.58 2dktA4 ASP 34 HB3 0.04 0.18 -0.14 -0.04 2.70 2.74 2dktA4 LYS 35 H 0.13 -0.08 -0.27 -0.55 8.42 7.65 2dktA4 LYS 35 HA 0.05 0.25 0.84 -0.75 4.32 4.71 2dktA4 LYS 35 HB2 0.35 -0.10 -0.07 -0.04 1.87 2.01 2dktA4 LYS 35 HB3 0.19 -0.00 0.05 -0.04 1.79 1.98 2dktA4 LYS 35 HG2 0.09 0.07 -0.08 -0.04 1.46 1.50 2dktA4 LYS 35 HG3 0.16 0.10 -0.13 -0.04 1.46 1.56 2dktA4 LYS 35 HD2 0.16 0.01 -0.00 -0.04 1.69 1.81 2dktA4 LYS 35 HD3 0.36 -0.01 -0.02 -0.04 1.68 1.97 2dktA4 LYS 35 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2dktA4 LYS 35 HE3 0.09 0.01 0.02 -0.04 2.99 3.07 2dktA4 LEU 36 H -0.09 0.24 0.11 -0.55 8.37 8.09 2dktA4 LEU 36 HA 0.07 0.29 0.80 -0.75 4.35 4.75 2dktA4 LEU 36 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2dktA4 LEU 36 HB3 -0.04 -0.01 -0.22 -0.04 1.64 1.33 2dktA4 LEU 36 HG 0.00 0.00 -0.45 -0.04 1.64 1.15 2dktA4 LEU 36 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 2dktA4 LEU 36 HD23 -0.01 0.02 -0.53 -0.04 0.89 0.33 2dktA4 TYR 37 H 0.15 0.48 0.05 -0.55 8.29 8.42 2dktA4 TYR 37 HA 0.03 0.14 0.75 -0.75 4.56 4.73 2dktA4 TYR 37 HB2 0.06 0.07 -0.07 -0.04 3.06 3.08 2dktA4 TYR 37 HB3 0.04 -0.15 -0.09 -0.04 2.98 2.74 2dktA4 TYR 37 HD2 0.06 -0.09 -0.32 -0.04 7.15 6.76 2dktA4 TYR 37 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2dktA4 THR 38 H 0.13 0.16 0.07 -0.55 8.28 8.09 2dktA4 THR 38 HA 0.08 0.08 0.35 -0.75 4.39 4.14 2dktA4 THR 38 HB 0.16 -0.20 0.15 -0.04 4.32 4.39 2dktA4 THR 38 HG23 0.12 0.02 0.04 -0.04 1.22 1.36 2dktA4 CYS 39 H 0.12 -0.05 -0.11 -0.55 8.50 7.92 2dktA4 CYS 39 HA 0.05 0.37 0.95 -0.75 4.58 5.21 2dktA4 CYS 39 HB2 0.09 -0.02 0.22 -0.04 2.97 3.22 2dktA4 CYS 39 HB3 0.21 0.10 -0.02 -0.04 2.97 3.22 2dktA4 ARG 40 H -0.05 0.21 0.17 -0.55 8.46 8.24 2dktA4 ARG 40 HA -0.06 0.18 0.43 -0.75 4.34 4.14 2dktA4 ARG 40 HB2 -0.11 0.11 -0.03 -0.04 1.90 1.82 2dktA4 ARG 40 HB3 -0.13 0.12 0.13 -0.04 1.80 1.88 2dktA4 ARG 40 HG2 -0.14 0.08 0.02 -0.04 1.67 1.59 2dktA4 ARG 40 HG3 -0.06 -0.30 0.10 -0.04 1.67 1.37 2dktA4 ARG 40 HD2 -0.07 -0.03 -0.64 -0.04 3.22 2.44 2dktA4 ARG 40 HD3 -0.09 0.09 -0.16 -0.04 3.22 3.02 2dktA4 LEU 41 H -0.08 0.05 -0.10 -0.55 8.37 7.69 2dktA4 LEU 41 HA -0.11 0.15 0.40 -0.75 4.35 4.03 2dktA4 LEU 41 HB2 -0.66 -0.11 0.06 -0.04 1.64 0.89 2dktA4 LEU 41 HB3 -0.34 0.09 -0.03 -0.04 1.64 1.31 2dktA4 LEU 41 HG -0.04 -0.06 0.04 -0.04 1.64 1.54 2dktA4 LEU 41 HD13 -0.08 0.02 -0.01 -0.04 0.93 0.82 2dktA4 LEU 41 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.82 2dktA4 CYS 42 H -0.16 -0.01 -0.27 -0.55 8.50 7.52 2dktA4 CYS 42 HA -0.02 0.08 0.28 -0.75 4.58 4.17 2dktA4 CYS 42 HB2 0.11 0.06 0.00 -0.04 2.97 3.10 2dktA4 CYS 42 HB3 0.20 0.09 -0.05 -0.04 2.97 3.18 2dktA4 HIS 43 H -0.05 0.27 -0.50 -0.55 8.41 7.58 2dktA4 HIS 43 HA -1.24 0.03 0.21 -0.75 4.63 2.88 2dktA4 HIS 43 HB2 -0.21 0.01 0.02 -0.04 3.26 3.05 2dktA4 HIS 43 HB3 -0.21 0.25 0.14 -0.04 3.20 3.34 2dktA4 HIS 43 HD2 -0.12 -0.03 -0.13 -0.04 6.97 6.65 2dktA4 HIS 43 HE1 -0.63 0.03 -0.66 -0.04 7.75 6.45 2dktA4 ASP 44 H -0.06 0.25 -0.06 -0.55 8.40 7.98 2dktA4 ASP 44 HA -0.36 0.16 0.30 -0.75 4.63 3.98 2dktA4 ASP 44 HB2 -0.08 0.01 -0.01 -0.04 2.71 2.59 2dktA4 ASP 44 HB3 -0.03 -0.09 0.16 -0.04 2.70 2.71 2dktA4 THR 45 H -0.16 0.38 -0.37 -0.55 8.28 7.58 2dktA4 THR 45 HA -0.07 0.01 0.41 -0.75 4.39 3.99 2dktA4 THR 45 HB -0.05 0.10 0.14 -0.04 4.32 4.48 2dktA4 THR 45 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.13 2dktA4 ASN 46 H -0.29 0.61 -0.13 -0.55 8.53 8.18 2dktA4 ASN 46 HA -0.06 0.12 0.84 -0.75 4.76 4.90 2dktA4 ASN 46 HB2 -0.19 0.02 0.07 -0.04 2.88 2.75 2dktA4 ASN 46 HB3 0.15 -0.06 0.21 -0.04 2.79 3.05 2dktA4 ASN 46 HD21 0.02 0.23 -0.00 -0.04 7.03 7.24 2dktA4 ASN 46 HD22 0.09 -0.07 -0.05 -0.04 7.74 7.68 2dktA4 GLU 47 H -0.26 0.45 -0.48 -0.55 8.60 7.76 2dktA4 GLU 47 HA -0.16 0.05 0.68 -0.75 4.29 4.10 2dktA4 GLU 47 HB2 -0.96 0.12 -0.17 -0.04 2.09 1.04 2dktA4 GLU 47 HB3 -0.63 -0.30 0.10 -0.04 1.99 1.12 2dktA4 GLU 47 HG2 -0.70 0.08 -0.60 -0.04 2.34 1.08 2dktA4 GLU 47 HG3 -1.08 -0.18 -0.16 -0.04 2.34 0.88 2dktA4 ASP 48 H -0.01 0.04 0.17 -0.55 8.40 8.04 2dktA4 ASP 48 HA -0.04 0.25 0.83 -0.75 4.63 4.92 2dktA4 ASP 48 HB2 0.08 -0.04 0.06 -0.04 2.71 2.77 2dktA4 ASP 48 HB3 0.02 0.00 0.09 -0.04 2.70 2.77 2dktA4 HIS 49 H -0.02 -0.05 0.06 -0.55 8.41 7.86 2dktA4 HIS 49 HA 0.01 0.21 0.85 -0.75 4.63 4.94 2dktA4 HIS 49 HB2 0.05 0.04 0.06 -0.04 3.26 3.36 2dktA4 HIS 49 HB3 0.02 0.01 -0.01 -0.04 3.20 3.18 2dktA4 HIS 49 HD2 0.13 0.09 -0.26 -0.04 6.97 6.89 2dktA4 HIS 49 HE1 0.04 0.04 -0.04 -0.04 7.75 7.75 2dktA4 GLN 50 H 0.12 0.13 0.12 -0.55 8.47 8.30 2dktA4 GLN 50 HA 0.04 0.12 0.70 -0.75 4.36 4.47 2dktA4 GLN 50 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 2dktA4 GLN 50 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 2dktA4 GLN 50 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 2dktA4 GLN 50 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 2dktA4 GLN 50 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.81 2dktA4 GLN 50 HE22 0.02 -0.04 -0.14 -0.04 7.69 7.48 2dktA4 LEU 51 H 0.04 0.15 0.16 -0.55 8.37 8.18 2dktA4 LEU 51 HA -0.19 0.10 0.78 -0.75 4.35 4.29 2dktA4 LEU 51 HB2 -1.83 -0.05 0.01 -0.04 1.64 -0.28 2dktA4 LEU 51 HB3 -0.57 0.03 0.13 -0.04 1.64 1.18 2dktA4 LEU 51 HG -0.25 -0.08 0.09 -0.04 1.64 1.36 2dktA4 LEU 51 HD13 -0.37 -0.02 0.00 -0.04 0.93 0.50 2dktA4 LEU 51 HD23 -0.16 -0.02 -0.19 -0.04 0.89 0.48 2dktA4 ASP 52 H -0.11 0.07 0.17 -0.55 8.40 7.98 2dktA4 ASP 52 HA -0.02 0.13 0.59 -0.75 4.63 4.58 2dktA4 ASP 52 HB2 0.03 -0.19 0.18 -0.04 2.71 2.69 2dktA4 ASP 52 HB3 0.00 0.10 0.13 -0.04 2.70 2.89 2dktA4 ARG 53 H -0.05 -0.01 0.26 -0.55 8.46 8.11 2dktA4 ARG 53 HA -0.18 0.25 0.93 -0.75 4.34 4.59 2dktA4 ARG 53 HB2 -0.39 0.08 0.11 -0.04 1.90 1.66 2dktA4 ARG 53 HB3 -0.23 -0.03 -0.03 -0.04 1.80 1.47 2dktA4 ARG 53 HG2 -0.36 -0.12 0.13 -0.04 1.67 1.27 2dktA4 ARG 53 HG3 -1.70 0.13 -0.16 -0.04 1.67 -0.10 2dktA4 ARG 53 HD2 -0.23 -0.03 0.00 -0.04 3.22 2.93 2dktA4 ARG 53 HD3 -0.21 0.02 0.01 -0.04 3.22 3.00 2dktA4 PHE 54 H 0.06 -0.25 0.22 -0.55 8.34 7.81 2dktA4 PHE 54 HA 0.24 0.41 0.80 -0.75 4.62 5.32 2dktA4 PHE 54 HB2 0.03 -0.14 0.13 -0.04 3.15 3.14 2dktA4 PHE 54 HB3 0.07 0.09 0.07 -0.04 3.06 3.25 2dktA4 PHE 54 HD2 -0.01 0.14 0.04 -0.04 7.28 7.40 2dktA4 PHE 54 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 2dktA4 PHE 54 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 2dktA4 LYS 55 H 0.13 -0.18 0.06 -0.55 8.42 7.88 2dktA4 LYS 55 HA 0.06 0.10 0.38 -0.75 4.32 4.10 2dktA4 LYS 55 HB2 0.03 -0.16 0.15 -0.04 1.87 1.85 2dktA4 LYS 55 HB3 0.00 0.04 -0.03 -0.04 1.79 1.76 2dktA4 LYS 55 HG2 0.03 0.06 0.04 -0.04 1.46 1.56 2dktA4 LYS 55 HG3 0.06 -0.04 0.06 -0.04 1.46 1.51 2dktA4 LYS 55 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 2dktA4 LYS 55 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 2dktA4 LYS 55 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 2dktA4 LYS 55 HE3 0.02 -0.06 0.03 -0.04 2.99 2.95 2dktA4 VAL 56 H -0.05 -0.09 -0.22 -0.55 8.24 7.34 2dktA4 VAL 56 HA -0.08 -0.10 0.34 -0.75 4.13 3.55 2dktA4 VAL 56 HB -0.07 -0.10 0.08 -0.04 2.12 1.99 2dktA4 VAL 56 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 2dktA4 VAL 56 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 2dktA4 LYS 57 H -0.10 -0.14 0.24 -0.55 8.42 7.86 2dktA4 LYS 57 HA -0.42 0.31 0.91 -0.75 4.32 4.37 2dktA4 LYS 57 HB2 -0.19 0.20 -0.01 -0.04 1.87 1.83 2dktA4 LYS 57 HB3 -0.05 -0.12 0.14 -0.04 1.79 1.72 2dktA4 LYS 57 HG2 0.06 -0.20 -0.09 -0.04 1.46 1.18 2dktA4 LYS 57 HG3 -0.06 0.08 0.13 -0.04 1.46 1.56 2dktA4 LYS 57 HD2 0.14 -0.01 0.03 -0.04 1.69 1.81 2dktA4 LYS 57 HD3 0.03 0.09 0.03 -0.04 1.68 1.79 2dktA4 LYS 57 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 2dktA4 LYS 57 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 2dktA4 GLU 58 H -0.04 -0.09 0.22 -0.55 8.60 8.14 2dktA4 GLU 58 HA 0.03 -0.04 0.58 -0.75 4.29 4.10 2dktA4 GLU 58 HB2 0.01 -0.03 0.17 -0.04 2.09 2.19 2dktA4 GLU 58 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 2dktA4 GLU 58 HG2 -0.00 0.11 0.10 -0.04 2.34 2.51 2dktA4 GLU 58 HG3 0.03 0.05 0.14 -0.04 2.34 2.52 2dktA4 VAL 59 H -0.02 0.54 0.31 -0.55 8.24 8.52 2dktA4 VAL 59 HA -0.04 0.03 0.74 -0.75 4.13 4.10 2dktA4 VAL 59 HB -0.17 0.02 -0.20 -0.04 2.12 1.73 2dktA4 VAL 59 HG13 0.09 0.08 -0.28 -0.04 0.97 0.82 2dktA4 VAL 59 HG23 -0.21 -0.03 -0.45 -0.04 0.95 0.22 2dktA4 GLN 60 H -0.10 0.78 0.19 -0.55 8.47 8.79 2dktA4 GLN 60 HA -0.07 0.17 1.00 -0.75 4.36 4.71 2dktA4 GLN 60 HB2 -0.03 -0.03 -0.11 -0.04 2.15 1.93 2dktA4 GLN 60 HB3 -0.04 0.04 0.03 -0.04 2.02 2.00 2dktA4 GLN 60 HG2 -0.03 0.16 -0.17 -0.04 2.40 2.32 2dktA4 GLN 60 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.18 2dktA4 GLN 60 HE21 -0.01 0.04 -0.09 -0.04 6.97 6.87 2dktA4 GLN 60 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.54 2dktA4 CYS 61 H -0.03 0.58 0.17 -0.55 8.50 8.67 2dktA4 CYS 61 HA -0.08 0.21 0.74 -0.75 4.58 4.70 2dktA4 CYS 61 HB2 0.19 0.10 0.09 -0.04 2.97 3.31 2dktA4 CYS 61 HB3 0.08 -0.27 0.09 -0.04 2.97 2.83 2dktA4 ILE 62 H 0.15 0.55 0.35 -0.55 8.25 8.76 2dktA4 ILE 62 HA 0.03 0.21 0.80 -0.75 4.18 4.47 2dktA4 ILE 62 HB 0.03 -0.03 -0.03 -0.04 1.89 1.82 2dktA4 ILE 62 HG12 0.09 0.05 -0.05 -0.04 1.49 1.53 2dktA4 ILE 62 HG13 0.13 0.05 0.11 -0.04 1.21 1.46 2dktA4 ILE 62 HG23 0.02 0.09 -0.30 -0.04 0.93 0.70 2dktA4 ILE 62 HD13 0.05 -0.02 -0.27 -0.04 0.88 0.59 2dktA4 ASN 63 H 0.11 -0.01 0.12 -0.55 8.53 8.20 2dktA4 ASN 63 HA 0.03 0.23 0.62 -0.75 4.76 4.88 2dktA4 ASN 63 HB2 0.03 -0.18 0.15 -0.04 2.88 2.84 2dktA4 ASN 63 HB3 0.00 0.09 0.01 -0.04 2.79 2.85 2dktA4 ASN 63 HD21 -0.02 0.03 -0.01 -0.04 7.03 7.00 2dktA4 ASN 63 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.71 2dktA4 CYS 64 H 0.05 -0.05 -0.03 -0.55 8.50 7.93 2dktA4 CYS 64 HA 0.01 0.35 0.79 -0.75 4.58 4.98 2dktA4 CYS 64 HB2 0.01 0.11 0.09 -0.04 2.97 3.14 2dktA4 CYS 64 HB3 0.01 0.04 -0.09 -0.04 2.97 2.89 2dktA4 GLU 65 H 0.03 0.05 -0.61 -0.55 8.60 7.52 2dktA4 GLU 65 HA 0.01 0.42 0.25 -0.75 4.29 4.22 2dktA4 GLU 65 HB2 0.01 0.05 -0.28 -0.04 2.09 1.83 2dktA4 GLU 65 HB3 0.00 -0.01 0.14 -0.04 1.99 2.09 2dktA4 GLU 65 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2dktA4 GLU 65 HG3 0.01 0.00 -0.20 -0.04 2.34 2.11 2dktA4 LYS 66 H 0.04 -0.24 -0.59 -0.55 8.42 7.07 2dktA4 LYS 66 HA 0.01 0.20 0.73 -0.75 4.32 4.51 2dktA4 LYS 66 HB2 0.03 0.12 0.02 -0.04 1.87 1.99 2dktA4 LYS 66 HB3 0.05 -0.24 0.02 -0.04 1.79 1.58 2dktA4 LYS 66 HG2 0.03 -0.19 -0.07 -0.04 1.46 1.20 2dktA4 LYS 66 HG3 0.03 0.33 -0.17 -0.04 1.46 1.61 2dktA4 LYS 66 HD2 0.01 -0.01 0.12 -0.04 1.69 1.77 2dktA4 LYS 66 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 2dktA4 LYS 66 HE2 0.02 0.15 0.06 -0.04 2.99 3.17 2dktA4 LYS 66 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2dktA4 LEU 67 H 0.01 0.14 0.20 -0.55 8.37 8.17 2dktA4 LEU 67 HA -0.00 0.14 0.70 -0.75 4.35 4.43 2dktA4 LEU 67 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 2dktA4 LEU 67 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 2dktA4 LEU 67 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 2dktA4 LEU 67 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 2dktA4 LEU 67 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2dktA4 GLN 68 H 0.00 0.45 0.36 -0.55 8.47 8.73 2dktA4 GLN 68 HA 0.06 0.04 0.41 -0.75 4.36 4.11 2dktA4 GLN 68 HB2 0.09 -0.06 0.14 -0.04 2.15 2.28 2dktA4 GLN 68 HB3 0.05 0.10 -0.06 -0.04 2.02 2.07 2dktA4 GLN 68 HG2 -0.05 0.13 -0.22 -0.04 2.40 2.22 2dktA4 GLN 68 HG3 -0.06 0.19 -0.26 -0.04 2.39 2.22 2dktA4 GLN 68 HE21 0.04 0.22 -0.56 -0.04 6.97 6.63 2dktA4 GLN 68 HE22 0.15 -0.26 -0.10 -0.04 7.69 7.44 2dktA4 HIS 69 H 0.24 0.11 0.10 -0.55 8.41 8.32 2dktA4 HIS 69 HA -0.01 0.05 0.97 -0.75 4.63 4.89 2dktA4 HIS 69 HB2 0.01 -0.02 0.09 -0.04 3.26 3.31 2dktA4 HIS 69 HB3 0.01 -0.04 0.02 -0.04 3.20 3.14 2dktA4 HIS 69 HD2 0.02 -0.13 -0.10 -0.04 6.97 6.71 2dktA4 HIS 69 HE1 0.06 -0.05 0.02 -0.04 7.75 7.73 2dktA4 ALA 70 H -0.13 0.09 0.04 -0.55 8.40 7.85 2dktA4 ALA 70 HA 0.01 0.05 0.37 -0.75 4.34 4.02 2dktA4 ALA 70 HB3 0.04 0.00 0.14 -0.04 1.41 1.55 2dktA4 GLN 71 H -0.05 0.26 0.18 -0.55 8.47 8.32 2dktA4 GLN 71 HA -0.03 0.09 0.46 -0.75 4.36 4.13 2dktA4 GLN 71 HB2 -0.04 -0.24 0.15 -0.04 2.15 1.98 2dktA4 GLN 71 HB3 -0.09 0.12 -0.20 -0.04 2.02 1.80 2dktA4 GLN 71 HG2 -0.14 0.08 -0.15 -0.04 2.40 2.14 2dktA4 GLN 71 HG3 0.09 -0.00 -0.31 -0.04 2.39 2.13 2dktA4 GLN 71 HE21 0.23 0.19 -0.02 -0.04 6.97 7.33 2dktA4 GLN 71 HE22 0.11 -0.18 0.00 -0.04 7.69 7.59 2dktA4 GLN 72 H -0.17 0.07 0.13 -0.55 8.47 7.95 2dktA4 GLN 72 HA -0.15 0.27 0.80 -0.75 4.36 4.54 2dktA4 GLN 72 HB2 -0.91 0.06 -0.05 -0.04 2.15 1.21 2dktA4 GLN 72 HB3 -0.55 -0.04 0.06 -0.04 2.02 1.45 2dktA4 GLN 72 HG2 -0.20 -0.07 -0.28 -0.04 2.40 1.81 2dktA4 GLN 72 HG3 -0.09 -0.01 -0.12 -0.04 2.39 2.13 2dktA4 GLN 72 HE21 -0.04 0.02 0.01 -0.04 6.97 6.93 2dktA4 GLN 72 HE22 -0.21 -0.05 -0.05 -0.04 7.69 7.34 2dktA4 THR 73 H -0.10 0.06 0.10 -0.55 8.28 7.79 2dktA4 THR 73 HA -0.48 0.20 0.77 -0.75 4.39 4.13 2dktA4 THR 73 HB -0.13 0.10 -0.14 -0.04 4.32 4.10 2dktA4 THR 73 HG23 -0.24 -0.08 -0.39 -0.04 1.22 0.47 2dktA4 CYS 74 H -0.59 0.16 0.02 -0.55 8.50 7.54 2dktA4 CYS 74 HA 0.25 0.23 0.46 -0.75 4.58 4.77 2dktA4 CYS 74 HB2 -0.25 0.23 0.16 -0.04 2.97 3.08 2dktA4 CYS 74 HB3 -0.13 -0.40 0.21 -0.04 2.97 2.60 2dktA4 GLU 75 H 0.07 0.22 0.14 -0.55 8.60 8.49 2dktA4 GLU 75 HA -0.00 0.25 0.76 -0.75 4.29 4.54 2dktA4 GLU 75 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 2dktA4 GLU 75 HB3 0.02 0.05 0.17 -0.04 1.99 2.19 2dktA4 GLU 75 HG2 0.03 0.05 -0.12 -0.04 2.34 2.26 2dktA4 GLU 75 HG3 0.07 0.00 -0.01 -0.04 2.34 2.36 2dktA4 ASP 76 H 0.01 -0.28 -0.15 -0.55 8.40 7.43 2dktA4 ASP 76 HA -0.00 0.33 0.92 -0.75 4.63 5.12 2dktA4 ASP 76 HB2 0.02 0.09 -0.05 -0.04 2.71 2.73 2dktA4 ASP 76 HB3 0.02 -0.16 0.06 -0.04 2.70 2.58 2dktA4 CYS 77 H -0.02 -0.27 0.07 -0.55 8.50 7.73 2dktA4 CYS 77 HA -0.03 0.35 0.86 -0.75 4.58 5.01 2dktA4 CYS 77 HB2 -0.04 0.11 0.02 -0.04 2.97 3.02 2dktA4 CYS 77 HB3 -0.02 0.06 -0.08 -0.04 2.97 2.89 2dktA4 SER 78 H -0.08 -0.26 -0.11 -0.55 8.46 7.47 2dktA4 SER 78 HA -0.14 0.28 0.29 -0.75 4.49 4.17 2dktA4 SER 78 HB2 -0.06 0.00 -0.30 -0.04 3.95 3.55 2dktA4 SER 78 HB3 -0.07 0.21 0.17 -0.04 3.93 4.20 2dktA4 THR 79 H -0.29 -0.12 -0.06 -0.55 8.28 7.25 2dktA4 THR 79 HA -0.20 0.22 0.70 -0.75 4.39 4.36 2dktA4 THR 79 HB -0.31 -0.17 0.10 -0.04 4.32 3.91 2dktA4 THR 79 HG23 -0.18 0.03 -0.24 -0.04 1.22 0.78 2dktA4 LEU 80 H -0.19 0.22 0.14 -0.55 8.37 8.00 2dktA4 LEU 80 HA -0.26 0.08 0.38 -0.75 4.35 3.80 2dktA4 LEU 80 HB2 -0.10 0.06 0.13 -0.04 1.64 1.69 2dktA4 LEU 80 HB3 -0.07 -0.01 0.14 -0.04 1.64 1.66 2dktA4 LEU 80 HG -0.01 -0.21 -0.33 -0.04 1.64 1.05 2dktA4 LEU 80 HD13 -0.07 0.04 -0.12 -0.04 0.93 0.73 2dktA4 LEU 80 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2dktA4 PHE 81 H -0.28 0.71 0.42 -0.55 8.34 8.63 2dktA4 PHE 81 HA -0.07 -0.07 0.48 -0.75 4.62 4.22 2dktA4 PHE 81 HB2 -0.42 0.23 0.01 -0.04 3.15 2.94 2dktA4 PHE 81 HB3 -0.32 -0.08 0.11 -0.04 3.06 2.73 2dktA4 PHE 81 HD2 -0.21 -0.10 -0.55 -0.04 7.28 6.38 2dktA4 PHE 81 HE2 -0.10 -0.01 -0.29 -0.04 7.38 6.94 2dktA4 PHE 81 HZ -0.07 -0.18 -0.05 -0.04 7.32 6.98 2dktA4 GLY 82 H 0.04 -0.08 -0.89 -0.55 8.43 6.94 2dktA4 GLY 82 HA2 0.13 -0.08 0.17 -0.51 4.01 3.71 2dktA4 GLY 82 HA3 0.22 0.26 0.61 -0.51 4.01 4.59 2dktA4 GLU 83 H 0.13 0.06 0.11 -0.55 8.60 8.36 2dktA4 GLU 83 HA 0.10 0.02 0.34 -0.75 4.29 4.00 2dktA4 GLU 83 HB2 0.26 -0.07 0.12 -0.04 2.09 2.36 2dktA4 GLU 83 HB3 0.21 0.03 0.06 -0.04 1.99 2.24 2dktA4 GLU 83 HG2 0.08 0.06 0.11 -0.04 2.34 2.54 2dktA4 GLU 83 HG3 0.10 -0.05 0.19 -0.04 2.34 2.53 2dktA4 TYR 84 H 0.35 0.36 -0.25 -0.55 8.29 8.19 2dktA4 TYR 84 HA 0.15 0.10 0.85 -0.75 4.56 4.91 2dktA4 TYR 84 HB2 0.08 0.07 0.03 -0.04 3.06 3.20 2dktA4 TYR 84 HB3 0.04 -0.02 -0.10 -0.04 2.98 2.86 2dktA4 TYR 84 HD2 0.04 -0.07 -0.15 -0.04 7.15 6.93 2dktA4 TYR 84 HE2 0.05 -0.04 -0.02 -0.04 6.85 6.80 2dktA4 TYR 85 H 0.14 0.16 0.10 -0.55 8.29 8.14 2dktA4 TYR 85 HA 0.25 0.29 1.00 -0.75 4.56 5.34 2dktA4 TYR 85 HB2 0.54 0.13 -0.12 -0.04 3.06 3.56 2dktA4 TYR 85 HB3 0.25 0.08 -0.19 -0.04 2.98 3.08 2dktA4 TYR 85 HD2 0.09 0.09 -0.14 -0.04 7.15 7.15 2dktA4 TYR 85 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 2dktA4 CYS 86 H -0.18 0.73 0.21 -0.55 8.50 8.71 2dktA4 CYS 86 HA -0.34 0.09 0.68 -0.75 4.58 4.26 2dktA4 CYS 86 HB2 -0.16 0.09 0.02 -0.04 2.97 2.88 2dktA4 CYS 86 HB3 -0.27 -0.21 0.08 -0.04 2.97 2.53 2dktA4 SER 87 H -0.32 0.08 0.19 -0.55 8.46 7.87 2dktA4 SER 87 HA -0.11 0.28 0.73 -0.75 4.49 4.63 2dktA4 SER 87 HB2 -0.09 0.05 0.02 -0.04 3.95 3.89 2dktA4 SER 87 HB3 -0.16 -0.06 0.10 -0.04 3.93 3.76 2dktA4 ILE 88 H -0.30 -0.08 0.10 -0.55 8.25 7.41 2dktA4 ILE 88 HA -0.19 0.20 0.53 -0.75 4.18 3.97 2dktA4 ILE 88 HB -0.05 -0.13 0.08 -0.04 1.89 1.75 2dktA4 ILE 88 HG12 -0.06 0.08 0.01 -0.04 1.49 1.49 2dktA4 ILE 88 HG13 -0.19 -0.14 0.06 -0.04 1.21 0.90 2dktA4 ILE 88 HG23 0.11 0.04 -0.07 -0.04 0.93 0.97 2dktA4 ILE 88 HD13 0.02 0.01 -0.02 -0.04 0.88 0.86 2dktA4 CYS 89 H -0.18 -0.10 -0.06 -0.55 8.50 7.61 2dktA4 CYS 89 HA -0.28 0.20 0.51 -0.75 4.58 4.25 2dktA4 CYS 89 HB2 -0.19 -0.12 -0.03 -0.04 2.97 2.58 2dktA4 CYS 89 HB3 -0.29 0.04 0.06 -0.04 2.97 2.73 2dktA4 HIS 90 H -0.44 -0.20 -0.71 -0.55 8.41 6.51 2dktA4 HIS 90 HA -0.29 0.22 0.24 -0.75 4.63 4.05 2dktA4 HIS 90 HB2 -0.20 0.34 0.12 -0.04 3.26 3.48 2dktA4 HIS 90 HB3 -0.15 -0.09 0.17 -0.04 3.20 3.09 2dktA4 HIS 90 HD2 -0.01 -0.17 0.08 -0.04 6.97 6.83 2dktA4 HIS 90 HE1 0.08 -0.05 0.13 -0.04 7.75 7.87 2dktA4 LEU 91 H -0.43 -0.15 -0.18 -0.55 8.37 7.07 2dktA4 LEU 91 HA -0.56 0.25 0.88 -0.75 4.35 4.16 2dktA4 LEU 91 HB2 -0.41 0.09 -0.08 -0.04 1.64 1.19 2dktA4 LEU 91 HB3 -0.33 -0.14 -0.05 -0.04 1.64 1.08 2dktA4 LEU 91 HG -0.46 -0.05 -0.05 -0.04 1.64 1.05 2dktA4 LEU 91 HD13 -0.96 -0.01 -0.07 -0.04 0.93 -0.15 2dktA4 LEU 91 HD23 -0.19 -0.01 -0.44 -0.04 0.89 0.21 2dktA4 PHE 92 H -0.21 0.17 0.13 -0.55 8.34 7.88 2dktA4 PHE 92 HA 0.07 0.27 1.03 -0.75 4.62 5.24 2dktA4 PHE 92 HB2 0.06 -0.07 0.20 -0.04 3.15 3.30 2dktA4 PHE 92 HB3 0.13 0.15 0.02 -0.04 3.06 3.32 2dktA4 PHE 92 HD2 0.07 -0.03 0.02 -0.04 7.28 7.30 2dktA4 PHE 92 HE2 0.04 -0.06 -0.14 -0.04 7.38 7.18 2dktA4 PHE 92 HZ -0.02 -0.16 -0.03 -0.04 7.32 7.07 2dktA4 ASP 93 H 0.20 0.45 0.21 -0.55 8.40 8.72 2dktA4 ASP 93 HA 0.18 0.17 0.90 -0.75 4.63 5.12 2dktA4 ASP 93 HB2 0.16 -0.04 0.15 -0.04 2.71 2.95 2dktA4 ASP 93 HB3 0.12 -0.02 -0.14 -0.04 2.70 2.62 2dktA4 LYS 94 H 0.11 0.03 0.24 -0.55 8.42 8.25 2dktA4 LYS 94 HA 0.12 -0.06 0.68 -0.75 4.32 4.30 2dktA4 LYS 94 HB2 0.06 -0.04 0.15 -0.04 1.87 2.00 2dktA4 LYS 94 HB3 0.08 0.14 0.15 -0.04 1.79 2.12 2dktA4 LYS 94 HG2 0.05 -0.03 0.03 -0.04 1.46 1.47 2dktA4 LYS 94 HG3 0.03 -0.01 -0.50 -0.04 1.46 0.94 2dktA4 LYS 94 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 2dktA4 LYS 94 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2dktA4 LYS 94 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2dktA4 LYS 94 HE3 0.02 0.18 -0.24 -0.04 2.99 2.90 2dktA4 ASP 95 H 0.08 0.12 0.17 -0.55 8.40 8.22 2dktA4 ASP 95 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 2dktA4 ASP 95 HB2 0.11 0.02 0.17 -0.04 2.71 2.97 2dktA4 ASP 95 HB3 0.05 0.04 0.24 -0.04 2.70 2.99 2dktA4 LYS 96 H -0.16 0.19 0.30 -0.55 8.42 8.20 2dktA4 LYS 96 HA -0.04 0.21 0.78 -0.75 4.32 4.51 2dktA4 LYS 96 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95 2dktA4 LYS 96 HB3 -0.02 0.01 -0.17 -0.04 1.79 1.57 2dktA4 LYS 96 HG2 -0.08 0.12 0.06 -0.04 1.46 1.52 2dktA4 LYS 96 HG3 -0.07 -0.03 -0.03 -0.04 1.46 1.29 2dktA4 LYS 96 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 2dktA4 LYS 96 HD3 0.06 -0.06 0.03 -0.04 1.68 1.67 2dktA4 LYS 96 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2dktA4 LYS 96 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2dktA4 ARG 97 H -0.11 0.11 -0.06 -0.55 8.46 7.84 2dktA4 ARG 97 HA -0.09 0.01 0.30 -0.75 4.34 3.81 2dktA4 ARG 97 HB2 -0.02 0.04 -0.07 -0.04 1.90 1.82 2dktA4 ARG 97 HB3 -0.04 0.20 -0.04 -0.04 1.80 1.88 2dktA4 ARG 97 HG2 0.03 0.10 -0.01 -0.04 1.67 1.75 2dktA4 ARG 97 HG3 0.01 -0.20 0.16 -0.04 1.67 1.61 2dktA4 ARG 97 HD2 0.02 0.08 0.04 -0.04 3.22 3.32 2dktA4 ARG 97 HD3 0.05 -0.04 0.06 -0.04 3.22 3.24 2dktA4 GLN 98 H -0.37 0.04 -0.15 -0.55 8.47 7.44 2dktA4 GLN 98 HA -0.21 0.15 1.14 -0.75 4.36 4.70 2dktA4 GLN 98 HB2 -0.14 0.08 -0.09 -0.04 2.15 1.96 2dktA4 GLN 98 HB3 -0.24 -0.10 0.05 -0.04 2.02 1.69 2dktA4 GLN 98 HG2 -0.14 0.06 -0.28 -0.04 2.40 2.01 2dktA4 GLN 98 HG3 -0.17 0.10 -0.16 -0.04 2.39 2.12 2dktA4 GLN 98 HE21 0.01 0.05 -0.08 -0.04 6.97 6.92 2dktA4 GLN 98 HE22 0.15 -0.04 -0.08 -0.04 7.69 7.68 2dktA4 TYR 99 H -0.32 0.25 0.05 -0.55 8.29 7.71 2dktA4 TYR 99 HA 0.10 0.19 0.75 -0.75 4.56 4.85 2dktA4 TYR 99 HB2 0.05 -0.04 0.08 -0.04 3.06 3.11 2dktA4 TYR 99 HB3 0.01 -0.06 -0.07 -0.04 2.98 2.82 2dktA4 TYR 99 HD2 -0.06 -0.09 -0.41 -0.04 7.15 6.55 2dktA4 TYR 99 HE2 -0.19 0.12 -0.22 -0.04 6.85 6.51 2dktA4 HIS 100 H 0.40 0.20 0.08 -0.55 8.41 8.54 2dktA4 HIS 100 HA -0.01 0.15 0.94 -0.75 4.63 4.96 2dktA4 HIS 100 HB2 0.01 0.03 -0.18 -0.04 3.26 3.08 2dktA4 HIS 100 HB3 0.05 -0.01 0.04 -0.04 3.20 3.24 2dktA4 HIS 100 HD2 0.00 -0.06 -0.37 -0.04 6.97 6.49 2dktA4 HIS 100 HE1 0.01 0.14 -0.39 -0.04 7.75 7.46 2dktA4 CYS 101 H -0.22 0.59 0.18 -0.55 8.50 8.50 2dktA4 CYS 101 HA 0.03 0.08 0.65 -0.75 4.58 4.58 2dktA4 CYS 101 HB2 0.21 0.06 0.01 -0.04 2.97 3.20 2dktA4 CYS 101 HB3 -0.07 0.09 0.14 -0.04 2.97 3.08 2dktA4 GLU 102 H -0.04 0.23 0.21 -0.55 8.60 8.45 2dktA4 GLU 102 HA 0.03 0.13 0.44 -0.75 4.29 4.13 2dktA4 GLU 102 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.16 2dktA4 GLU 102 HB3 -0.01 0.09 -0.03 -0.04 1.99 2.00 2dktA4 GLU 102 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.44 2dktA4 GLU 102 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 2dktA4 SER 103 H -0.19 0.04 -0.04 -0.55 8.46 7.72 2dktA4 SER 103 HA -0.09 0.12 0.31 -0.75 4.49 4.09 2dktA4 SER 103 HB2 -0.44 -0.04 0.05 -0.04 3.95 3.48 2dktA4 SER 103 HB3 -0.86 -0.02 -0.11 -0.04 3.93 2.90 2dktA4 CYS 104 H -0.13 -0.11 -0.55 -0.55 8.50 7.16 2dktA4 CYS 104 HA 0.01 0.25 0.66 -0.75 4.58 4.75 2dktA4 CYS 104 HB2 -0.04 -0.08 -0.01 -0.04 2.97 2.81 2dktA4 CYS 104 HB3 0.01 0.05 -0.01 -0.04 2.97 2.98 2dktA4 GLY 105 H -0.12 0.11 -0.24 -0.55 8.43 7.63 2dktA4 GLY 105 HA2 0.00 -0.06 0.32 -0.51 4.01 3.76 2dktA4 GLY 105 HA3 -0.03 0.09 0.41 -0.51 4.01 3.97 2dktA4 ILE 106 H -0.26 0.20 -0.11 -0.55 8.25 7.54 2dktA4 ILE 106 HA 0.08 0.13 0.75 -0.75 4.18 4.38 2dktA4 ILE 106 HB 0.00 0.00 0.05 -0.04 1.89 1.90 2dktA4 ILE 106 HG12 -0.05 -0.09 -0.21 -0.04 1.49 1.10 2dktA4 ILE 106 HG13 -0.08 -0.04 -0.32 -0.04 1.21 0.73 2dktA4 ILE 106 HG23 0.17 0.09 -0.23 -0.04 0.93 0.91 2dktA4 ILE 106 HD13 0.00 0.01 -0.07 -0.04 0.88 0.79 2dktA4 CYS 107 H -0.03 0.15 0.12 -0.55 8.50 8.20 2dktA4 CYS 107 HA -0.09 0.04 0.78 -0.75 4.58 4.56 2dktA4 CYS 107 HB2 -0.07 -0.01 0.06 -0.04 2.97 2.91 2dktA4 CYS 107 HB3 -0.07 0.14 -0.01 -0.04 2.97 2.99 2dktA4 ARG 108 H -0.45 0.69 0.28 -0.55 8.46 8.44 2dktA4 ARG 108 HA -0.27 0.20 0.81 -0.75 4.34 4.32 2dktA4 ARG 108 HB2 -1.27 -0.07 -0.11 -0.04 1.90 0.40 2dktA4 ARG 108 HB3 -0.40 0.01 0.10 -0.04 1.80 1.48 2dktA4 ARG 108 HG2 -0.22 -0.04 -0.54 -0.04 1.67 0.83 2dktA4 ARG 108 HG3 -0.07 -0.05 -0.12 -0.04 1.67 1.39 2dktA4 ARG 108 HD2 -0.14 0.16 0.06 -0.04 3.22 3.26 2dktA4 ARG 108 HD3 -0.08 -0.02 -0.22 -0.04 3.22 2.87 2dktA4 ILE 109 H -0.37 0.15 0.16 -0.55 8.25 7.64 2dktA4 ILE 109 HA -0.28 0.16 0.98 -0.75 4.18 4.29 2dktA4 ILE 109 HB -0.23 -0.03 0.11 -0.04 1.89 1.69 2dktA4 ILE 109 HG12 -0.15 -0.10 -0.09 -0.04 1.49 1.11 2dktA4 ILE 109 HG13 -0.10 0.03 0.01 -0.04 1.21 1.10 2dktA4 ILE 109 HG23 -0.14 0.10 0.02 -0.04 0.93 0.87 2dktA4 ILE 109 HD13 -0.11 0.03 -0.04 -0.04 0.88 0.72 2dktA4 GLY 110 H -0.14 0.73 0.37 -0.55 8.43 8.84 2dktA4 GLY 110 HA2 -0.20 0.21 0.57 -0.51 4.01 4.09 2dktA4 GLY 110 HA3 0.06 -0.27 0.39 -0.51 4.01 3.67 2dktA4 PRO 111 HA 0.08 0.04 0.38 -0.51 4.44 4.43 2dktA4 PRO 111 HB2 0.10 -0.09 0.04 -0.04 2.28 2.30 2dktA4 PRO 111 HB3 0.07 0.09 0.12 -0.04 2.02 2.26 2dktA4 PRO 111 HG2 0.16 -0.08 0.16 -0.04 2.03 2.23 2dktA4 PRO 111 HG3 0.09 0.09 0.12 -0.04 2.03 2.29 2dktA4 PRO 111 HD2 0.26 0.16 0.30 -0.04 3.68 4.36 2dktA4 PRO 111 HD3 0.10 0.12 0.21 -0.04 3.65 4.04 2dktA4 LYS 112 H 0.10 0.15 0.07 -0.55 8.42 8.19 2dktA4 LYS 112 HA -0.09 0.10 0.21 -0.75 4.32 3.79 2dktA4 LYS 112 HB2 -0.26 -0.04 0.04 -0.04 1.87 1.58 2dktA4 LYS 112 HB3 -0.07 -0.01 -0.00 -0.04 1.79 1.67 2dktA4 LYS 112 HG2 -0.15 0.07 -0.15 -0.04 1.46 1.19 2dktA4 LYS 112 HG3 -0.50 0.02 -0.05 -0.04 1.46 0.89 2dktA4 LYS 112 HD2 -0.92 -0.05 -0.09 -0.04 1.69 0.59 2dktA4 LYS 112 HD3 -0.22 -0.01 -0.04 -0.04 1.68 1.36 2dktA4 LYS 112 HE2 -0.20 0.00 -0.05 -0.04 2.99 2.70 2dktA4 LYS 112 HE3 -0.14 -0.01 -0.03 -0.04 2.99 2.78 2dktA4 GLU 113 H 0.07 -0.07 -0.59 -0.55 8.60 7.46 2dktA4 GLU 113 HA 0.05 0.06 0.38 -0.75 4.29 4.03 2dktA4 GLU 113 HB2 0.08 -0.03 0.06 -0.04 2.09 2.15 2dktA4 GLU 113 HB3 0.05 0.05 0.03 -0.04 1.99 2.07 2dktA4 GLU 113 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 2dktA4 GLU 113 HG3 0.05 -0.12 0.00 -0.04 2.34 2.24 2dktA4 ASP 114 H 0.18 0.32 -0.08 -0.55 8.40 8.27 2dktA4 ASP 114 HA 0.02 0.09 0.63 -0.75 4.63 4.62 2dktA4 ASP 114 HB2 0.16 0.08 0.13 -0.04 2.71 3.04 2dktA4 ASP 114 HB3 -0.10 -0.07 0.22 -0.04 2.70 2.71 2dktA4 PHE 115 H 0.17 0.65 -0.71 -0.55 8.34 7.90 2dktA4 PHE 115 HA -0.07 -0.24 0.73 -0.75 4.62 4.29 2dktA4 PHE 115 HB2 0.00 -0.05 -0.17 -0.04 3.15 2.89 2dktA4 PHE 115 HB3 -0.03 -0.02 0.02 -0.04 3.06 3.00 2dktA4 PHE 115 HD2 -0.02 -0.01 -0.49 -0.04 7.28 6.72 2dktA4 PHE 115 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.13 2dktA4 PHE 115 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.20 2dktA4 PHE 116 H -0.15 0.60 0.35 -0.55 8.34 8.59 2dktA4 PHE 116 HA 0.06 0.09 0.57 -0.75 4.62 4.59 2dktA4 PHE 116 HB2 0.05 -0.07 0.12 -0.04 3.15 3.21 2dktA4 PHE 116 HB3 0.04 0.12 -0.21 -0.04 3.06 2.96 2dktA4 PHE 116 HD2 0.02 -0.08 -0.46 -0.04 7.28 6.72 2dktA4 PHE 116 HE2 -0.01 -0.02 -0.35 -0.04 7.38 6.96 2dktA4 PHE 116 HZ 0.12 0.33 -0.28 -0.04 7.32 7.44 2dktA4 HIS 117 H 0.43 0.23 0.14 -0.55 8.41 8.67 2dktA4 HIS 117 HA 0.14 0.12 1.03 -0.75 4.63 5.17 2dktA4 HIS 117 HB2 0.08 -0.03 -0.12 -0.04 3.26 3.15 2dktA4 HIS 117 HB3 0.09 -0.04 0.06 -0.04 3.20 3.27 2dktA4 HIS 117 HD2 0.06 -0.10 -0.49 -0.04 6.97 6.39 2dktA4 HIS 117 HE1 0.01 0.08 -0.40 -0.04 7.75 7.39 2dktA4 CYS 118 H -0.14 0.42 0.21 -0.55 8.50 8.44 2dktA4 CYS 118 HA 0.09 0.13 0.71 -0.75 4.58 4.75 2dktA4 CYS 118 HB2 0.22 0.11 0.02 -0.04 2.97 3.27 2dktA4 CYS 118 HB3 -0.04 0.02 0.01 -0.04 2.97 2.92 2dktA4 LEU 119 H 0.06 0.14 0.18 -0.55 8.37 8.20 2dktA4 LEU 119 HA 0.12 0.20 0.64 -0.75 4.35 4.55 2dktA4 LEU 119 HB2 0.05 -0.09 0.23 -0.04 1.64 1.78 2dktA4 LEU 119 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 2dktA4 LEU 119 HG 0.12 0.01 0.01 -0.04 1.64 1.73 2dktA4 LEU 119 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2dktA4 LEU 119 HD23 0.10 0.02 -0.02 -0.04 0.89 0.94 2dktA4 LYS 120 H 0.04 0.08 0.12 -0.55 8.42 8.11 2dktA4 LYS 120 HA 0.03 0.11 0.32 -0.75 4.32 4.02 2dktA4 LYS 120 HB2 0.05 -0.09 0.12 -0.04 1.87 1.90 2dktA4 LYS 120 HB3 0.03 0.06 -0.08 -0.04 1.79 1.76 2dktA4 LYS 120 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 2dktA4 LYS 120 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 2dktA4 LYS 120 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2dktA4 LYS 120 HD3 0.02 0.04 0.03 -0.04 1.68 1.72 2dktA4 LYS 120 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 2dktA4 LYS 120 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2dktA4 CYS 121 H 0.04 -0.10 -0.49 -0.55 8.50 7.40 2dktA4 CYS 121 HA 0.02 0.17 0.40 -0.75 4.58 4.41 2dktA4 CYS 121 HB2 -0.06 -0.10 -0.12 -0.04 2.97 2.65 2dktA4 CYS 121 HB3 -0.05 0.07 -0.11 -0.04 2.97 2.84 2dktA4 ASN 122 H -0.04 0.01 -0.54 -0.55 8.53 7.42 2dktA4 ASN 122 HA 0.05 -0.01 0.35 -0.75 4.76 4.40 2dktA4 ASN 122 HB2 0.01 0.23 -0.07 -0.04 2.88 3.01 2dktA4 ASN 122 HB3 0.04 -0.08 0.21 -0.04 2.79 2.91 2dktA4 ASN 122 HD21 0.02 0.11 -0.27 -0.04 7.03 6.85 2dktA4 ASN 122 HD22 0.03 -0.15 -0.08 -0.04 7.74 7.50 2dktA4 LEU 123 H -0.37 0.29 -0.00 -0.55 8.37 7.73 2dktA4 LEU 123 HA 0.02 0.05 0.43 -0.75 4.35 4.10 2dktA4 LEU 123 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 2dktA4 LEU 123 HB3 -0.03 0.22 -0.05 -0.04 1.64 1.74 2dktA4 LEU 123 HG -0.09 -0.02 -0.64 -0.04 1.64 0.86 2dktA4 LEU 123 HD13 -0.17 0.00 -0.36 -0.04 0.93 0.36 2dktA4 LEU 123 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.72 2dktA4 CYS 124 H 0.02 0.15 0.13 -0.55 8.50 8.26 2dktA4 CYS 124 HA 0.03 0.06 0.81 -0.75 4.58 4.73 2dktA4 CYS 124 HB2 0.05 0.01 0.06 -0.04 2.97 3.05 2dktA4 CYS 124 HB3 0.14 0.07 0.06 -0.04 2.97 3.20 2dktA4 LEU 125 H -0.25 0.84 0.44 -0.55 8.37 8.84 2dktA4 LEU 125 HA -0.21 0.11 0.73 -0.75 4.35 4.23 2dktA4 LEU 125 HB2 -0.43 -0.08 -0.13 -0.04 1.64 0.96 2dktA4 LEU 125 HB3 -0.52 0.09 -0.13 -0.04 1.64 1.04 2dktA4 LEU 125 HG -0.23 0.18 -0.32 -0.04 1.64 1.22 2dktA4 LEU 125 HD13 -0.70 -0.01 -0.12 -0.04 0.93 0.05 2dktA4 LEU 125 HD23 -0.14 -0.02 0.05 -0.04 0.89 0.74 2dktA4 THR 126 H -0.24 0.15 0.12 -0.55 8.28 7.76 2dktA4 THR 126 HA -0.64 0.11 0.70 -0.75 4.39 3.81 2dktA4 THR 126 HB -0.43 0.08 0.11 -0.04 4.32 4.05 2dktA4 THR 126 HG23 -0.15 -0.01 0.06 -0.04 1.22 1.08 2dktA4 THR 127 H -0.36 0.35 -0.00 -0.55 8.28 7.72 2dktA4 THR 127 HA 0.52 0.07 0.17 -0.75 4.39 4.39 2dktA4 THR 127 HB 0.06 0.01 -0.07 -0.04 4.32 4.28 2dktA4 THR 127 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.21 2dktA4 ASN 128 H -0.14 0.10 -0.37 -0.55 8.53 7.58 2dktA4 ASN 128 HA -0.01 0.04 0.31 -0.75 4.76 4.34 2dktA4 ASN 128 HB2 -0.09 0.00 0.06 -0.04 2.88 2.82 2dktA4 ASN 128 HB3 -0.06 0.00 -0.04 -0.04 2.79 2.65 2dktA4 ASN 128 HD21 -0.01 -0.00 -0.15 -0.04 7.03 6.82 2dktA4 ASN 128 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.65 2dktA4 LEU 129 H 0.04 0.59 -0.51 -0.55 8.37 7.94 2dktA4 LEU 129 HA 0.11 0.12 0.82 -0.75 4.35 4.65 2dktA4 LEU 129 HB2 0.12 0.06 0.11 -0.04 1.64 1.89 2dktA4 LEU 129 HB3 0.20 -0.15 0.16 -0.04 1.64 1.80 2dktA4 LEU 129 HG 0.01 -0.07 -0.12 -0.04 1.64 1.42 2dktA4 LEU 129 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2dktA4 LEU 129 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 2dktA4 ARG 130 H 0.17 0.52 -0.29 -0.55 8.46 8.31 2dktA4 ARG 130 HA 0.03 0.02 0.34 -0.75 4.34 3.98 2dktA4 ARG 130 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 2dktA4 ARG 130 HB3 -0.07 -0.02 -0.04 -0.04 1.80 1.63 2dktA4 ARG 130 HG2 -0.23 -0.05 -0.00 -0.04 1.67 1.36 2dktA4 ARG 130 HG3 0.23 0.02 0.10 -0.04 1.67 1.99 2dktA4 ARG 130 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 2dktA4 ARG 130 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2dktA4 GLY 131 H 0.01 0.14 -0.07 -0.55 8.43 7.96 2dktA4 GLY 131 HA2 -0.13 0.26 0.83 -0.51 4.01 4.46 2dktA4 GLY 131 HA3 -0.06 -0.00 0.30 -0.51 4.01 3.74 2dktA4 LYS 132 H 0.04 0.07 -0.46 -0.55 8.42 7.52 2dktA4 LYS 132 HA -0.02 0.21 0.84 -0.75 4.32 4.60 2dktA4 LYS 132 HB2 0.04 -0.01 0.04 -0.04 1.87 1.89 2dktA4 LYS 132 HB3 0.07 -0.03 0.04 -0.04 1.79 1.82 2dktA4 LYS 132 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 2dktA4 LYS 132 HG3 0.02 0.00 -0.01 -0.04 1.46 1.44 2dktA4 LYS 132 HD2 0.04 -0.02 -0.16 -0.04 1.69 1.50 2dktA4 LYS 132 HD3 0.02 0.01 -0.13 -0.04 1.68 1.54 2dktA4 LYS 132 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 2dktA4 LYS 132 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 2dktA4 HIS 133 H 0.16 0.05 -0.00 -0.55 8.41 8.06 2dktA4 HIS 133 HA 0.02 0.04 0.36 -0.75 4.63 4.29 2dktA4 HIS 133 HB2 0.03 0.03 0.03 -0.04 3.26 3.32 2dktA4 HIS 133 HB3 0.05 -0.02 0.10 -0.04 3.20 3.29 2dktA4 HIS 133 HD2 0.03 0.07 -0.57 -0.04 6.97 6.46 2dktA4 HIS 133 HE1 0.14 0.03 -0.01 -0.04 7.75 7.87 2dktA4 LYS 134 H 0.10 0.14 0.13 -0.55 8.42 8.24 2dktA4 LYS 134 HA -0.07 0.12 0.85 -0.75 4.32 4.46 2dktA4 LYS 134 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.85 2dktA4 LYS 134 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 2dktA4 LYS 134 HG2 0.01 0.23 -0.37 -0.04 1.46 1.29 2dktA4 LYS 134 HG3 -0.02 -0.06 -0.06 -0.04 1.46 1.28 2dktA4 LYS 134 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.55 2dktA4 LYS 134 HD3 0.00 -0.03 -0.21 -0.04 1.68 1.40 2dktA4 LYS 134 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 2dktA4 LYS 134 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2dktA4 CYS 135 H -0.01 0.09 0.07 -0.55 8.50 8.10 2dktA4 CYS 135 HA 0.11 0.13 0.53 -0.75 4.58 4.60 2dktA4 CYS 135 HB2 0.03 -0.10 0.13 -0.04 2.97 2.98 2dktA4 CYS 135 HB3 0.07 -0.08 -0.10 -0.04 2.97 2.82 2dktA4 ILE 136 H 0.01 -0.04 0.06 -0.55 8.25 7.74 2dktA4 ILE 136 HA 0.01 0.08 0.31 -0.75 4.18 3.83 2dktA4 ILE 136 HB 0.00 0.06 -0.05 -0.04 1.89 1.87 2dktA4 ILE 136 HG12 -0.00 0.05 0.05 -0.04 1.49 1.55 2dktA4 ILE 136 HG13 0.01 -0.07 0.10 -0.04 1.21 1.20 2dktA4 ILE 136 HG23 0.00 0.06 0.12 -0.04 0.93 1.08 2dktA4 ILE 136 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.86 2dktA4 GLU 137 H 0.01 0.14 0.16 -0.55 8.60 8.36 2dktA4 GLU 137 HA 0.01 0.20 0.88 -0.75 4.29 4.63 2dktA4 GLU 137 HB2 0.01 -0.00 0.02 -0.04 2.09 2.07 2dktA4 GLU 137 HB3 0.01 -0.06 0.00 -0.04 1.99 1.89 2dktA4 GLU 137 HG2 0.01 0.11 -0.37 -0.04 2.34 2.05 2dktA4 GLU 137 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 2dktA4 SER 138 H 0.01 0.01 0.13 -0.55 8.46 8.06 2dktA4 SER 138 HA 0.00 0.21 0.93 -0.75 4.49 4.87 2dktA4 SER 138 HB2 0.00 -0.01 -0.12 -0.04 3.95 3.78 2dktA4 SER 138 HB3 0.00 -0.09 0.08 -0.04 3.93 3.88 2dktA4 GLY 139 H 0.00 -0.08 0.14 -0.55 8.43 7.95 2dktA4 GLY 139 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2dktA4 GLY 139 HA3 0.00 0.10 0.41 -0.51 4.01 4.00 2dktA4 PRO 140 HA 0.00 0.10 0.34 -0.51 4.44 4.38 2dktA4 PRO 140 HB2 0.00 -0.05 0.06 -0.04 2.28 2.24 2dktA4 PRO 140 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2dktA4 PRO 140 HG2 0.00 -0.08 -0.20 -0.04 2.03 1.71 2dktA4 PRO 140 HG3 0.00 0.08 -0.00 -0.04 2.03 2.07 2dktA4 PRO 140 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 2dktA4 PRO 140 HD3 0.00 0.12 0.13 -0.04 3.65 3.87 2dktA4 SER 141 H 0.00 0.09 0.09 -0.55 8.46 8.09 2dktA4 SER 141 HA 0.00 0.08 0.36 -0.75 4.49 4.18 2dktA4 SER 141 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2dktA4 SER 141 HB3 0.00 0.05 0.01 -0.04 3.93 3.94 2dktA4 SER 142 H 0.00 0.08 -0.22 -0.55 8.46 7.77 2dktA4 SER 142 HA 0.00 0.13 0.51 -0.75 4.49 4.37 2dktA4 SER 142 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.89 2dktA4 SER 142 HB3 0.00 0.14 -0.12 -0.04 3.93 3.90 2dktA4 GLY 143 H 0.00 0.21 -0.06 -0.55 8.43 8.04 2dktA4 GLY 143 HA2 0.00 0.06 0.17 -0.51 4.01 3.74 2dktA4 GLY 143 HA3 0.00 0.10 0.18 -0.51 4.01 3.78