============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 26 1.040 4.554 4.439 6.995 -99.200 -91.000 TRP6 26 1.020 4.658 6.355 5.622 -99.200 -91.000 TYR 28 0.840 10.902 0.225 2.878 -99.200 -91.000 TRP 38 1.040 14.830 -0.545 -3.620 -99.200 -91.000 TRP6 38 1.020 13.170 -1.986 -4.478 -99.200 -91.000 TRP 42 1.040 -0.455 4.879 5.254 -99.200 -91.000 TRP6 42 1.020 0.558 3.359 6.747 -99.200 -91.000 PHE 43 1.000 2.559 1.630 -1.620 -99.200 -91.000 PHE 51 1.000 -7.606 1.801 -3.166 -99.200 -91.000 TYR 52 0.840 -0.099 5.453 -4.645 -99.200 -91.000 TYR 53 0.840 -4.392 6.827 1.441 -99.200 -91.000 PHE 70 1.000 1.035 -3.264 -11.202 -99.200 -91.000 HIS 80 0.900 20.625 -6.261 -15.951 -99.200 -91.000 TYR 85 0.840 14.898 -12.366 2.964 -99.200 -91.000 PHE 87 1.000 6.690 -8.246 -2.902 -99.200 -91.000 HIS 91 0.900 -1.191 -2.745 -15.319 -99.200 -91.000 TYR 97 0.840 4.116 0.359 -10.556 -99.200 -91.000 TYR 98 0.840 11.198 -4.521 -10.647 -99.200 -91.000 PHE 99 1.000 5.288 -2.916 -5.455 -99.200 -91.000 TRP 110 1.040 3.342 -4.981 2.230 -99.200 -91.000 TRP6 110 1.020 1.329 -3.825 1.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkpA14 GLY 1 HA2 0.00 -0.02 0.19 -0.51 4.01 3.66 2dkpA14 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.60 2dkpA14 SER 2 H 0.00 0.14 0.03 -0.55 8.46 8.08 2dkpA14 SER 2 HA 0.00 0.06 0.58 -0.75 4.49 4.38 2dkpA14 SER 2 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 2dkpA14 SER 2 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 2dkpA14 SER 3 H 0.00 0.22 0.21 -0.55 8.46 8.34 2dkpA14 SER 3 HA 0.00 0.03 0.40 -0.75 4.49 4.17 2dkpA14 SER 3 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 2dkpA14 SER 3 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2dkpA14 GLY 4 H 0.00 0.22 0.27 -0.55 8.43 8.38 2dkpA14 GLY 4 HA2 0.00 0.12 0.64 -0.51 4.01 4.26 2dkpA14 GLY 4 HA3 0.00 0.05 0.28 -0.51 4.01 3.82 2dkpA14 SER 5 H 0.00 0.28 0.17 -0.55 8.46 8.37 2dkpA14 SER 5 HA 0.00 0.12 0.64 -0.75 4.49 4.49 2dkpA14 SER 5 HB2 0.00 -0.05 0.03 -0.04 3.95 3.89 2dkpA14 SER 5 HB3 0.00 0.10 -0.25 -0.04 3.93 3.74 2dkpA14 SER 6 H 0.00 0.14 0.15 -0.55 8.46 8.21 2dkpA14 SER 6 HA 0.00 0.16 0.75 -0.75 4.49 4.65 2dkpA14 SER 6 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 2dkpA14 SER 6 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 2dkpA14 GLY 7 H 0.00 0.10 0.13 -0.55 8.43 8.11 2dkpA14 GLY 7 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 2dkpA14 GLY 7 HA3 0.00 0.15 0.50 -0.51 4.01 4.15 2dkpA14 LYS 8 H -0.00 0.08 0.12 -0.55 8.42 8.07 2dkpA14 LYS 8 HA 0.00 -0.00 0.36 -0.75 4.32 3.93 2dkpA14 LYS 8 HB2 -0.00 0.04 0.04 -0.04 1.87 1.90 2dkpA14 LYS 8 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 2dkpA14 LYS 8 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2dkpA14 LYS 8 HG3 -0.00 0.05 -0.17 -0.04 1.46 1.30 2dkpA14 LYS 8 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 2dkpA14 LYS 8 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 2dkpA14 LYS 8 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2dkpA14 LYS 8 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2dkpA14 ARG 9 H 0.00 0.15 0.22 -0.55 8.46 8.28 2dkpA14 ARG 9 HA 0.00 0.19 0.84 -0.75 4.34 4.62 2dkpA14 ARG 9 HB2 0.00 -0.07 0.06 -0.04 1.90 1.86 2dkpA14 ARG 9 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.72 2dkpA14 ARG 9 HG2 0.00 0.07 0.10 -0.04 1.67 1.80 2dkpA14 ARG 9 HG3 0.00 0.13 -0.10 -0.04 1.67 1.66 2dkpA14 ARG 9 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.13 2dkpA14 ARG 9 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2dkpA14 SER 10 H 0.00 0.34 0.14 -0.55 8.46 8.40 2dkpA14 SER 10 HA 0.00 0.06 0.68 -0.75 4.49 4.47 2dkpA14 SER 10 HB2 -0.00 0.04 -0.10 -0.04 3.95 3.85 2dkpA14 SER 10 HB3 0.00 -0.09 -0.05 -0.04 3.93 3.75 2dkpA14 ASN 11 H 0.00 0.10 0.13 -0.55 8.53 8.22 2dkpA14 ASN 11 HA 0.01 0.06 0.38 -0.75 4.76 4.45 2dkpA14 ASN 11 HB2 0.01 -0.08 0.17 -0.04 2.88 2.93 2dkpA14 ASN 11 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 2dkpA14 ASN 11 HD21 0.01 -0.00 0.04 -0.04 7.03 7.03 2dkpA14 ASN 11 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 2dkpA14 SER 12 H 0.01 -0.06 -0.17 -0.55 8.46 7.69 2dkpA14 SER 12 HA 0.01 0.14 0.55 -0.75 4.49 4.44 2dkpA14 SER 12 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.83 2dkpA14 SER 12 HB3 0.00 -0.02 0.11 -0.04 3.93 3.99 2dkpA14 ILE 13 H 0.02 0.11 0.12 -0.55 8.25 7.95 2dkpA14 ILE 13 HA 0.03 0.22 0.87 -0.75 4.18 4.55 2dkpA14 ILE 13 HB 0.12 -0.07 0.05 -0.04 1.89 1.95 2dkpA14 ILE 13 HG12 0.05 0.08 -0.07 -0.04 1.49 1.51 2dkpA14 ILE 13 HG13 0.04 -0.03 -0.21 -0.04 1.21 0.97 2dkpA14 ILE 13 HG23 0.16 0.02 -0.16 -0.04 0.93 0.91 2dkpA14 ILE 13 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.84 2dkpA14 LYS 14 H -0.01 0.24 0.07 -0.55 8.42 8.17 2dkpA14 LYS 14 HA -0.11 0.12 0.91 -0.75 4.32 4.49 2dkpA14 LYS 14 HB2 -0.04 -0.02 -0.14 -0.04 1.87 1.64 2dkpA14 LYS 14 HB3 -0.04 0.01 -0.01 -0.04 1.79 1.71 2dkpA14 LYS 14 HG2 -0.04 -0.02 -0.08 -0.04 1.46 1.28 2dkpA14 LYS 14 HG3 -0.08 0.19 -0.14 -0.04 1.46 1.38 2dkpA14 LYS 14 HD2 -0.07 -0.05 0.06 -0.04 1.69 1.59 2dkpA14 LYS 14 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 2dkpA14 LYS 14 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2dkpA14 LYS 14 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 2dkpA14 ARG 15 H -0.32 0.10 0.06 -0.55 8.46 7.74 2dkpA14 ARG 15 HA -0.48 0.04 0.33 -0.75 4.34 3.47 2dkpA14 ARG 15 HB2 -0.72 -0.03 0.04 -0.04 1.90 1.15 2dkpA14 ARG 15 HB3 -0.24 0.02 -0.08 -0.04 1.80 1.46 2dkpA14 ARG 15 HG2 -0.22 0.11 -0.10 -0.04 1.67 1.42 2dkpA14 ARG 15 HG3 -1.12 0.00 -0.09 -0.04 1.67 0.42 2dkpA14 ARG 15 HD2 0.03 -0.02 -0.14 -0.04 3.22 3.05 2dkpA14 ARG 15 HD3 -0.13 -0.04 -0.12 -0.04 3.22 2.89 2dkpA14 ASN 16 H -0.10 0.09 0.12 -0.55 8.53 8.10 2dkpA14 ASN 16 HA -0.04 0.18 0.65 -0.75 4.76 4.80 2dkpA14 ASN 16 HB2 -0.01 0.08 0.10 -0.04 2.88 3.01 2dkpA14 ASN 16 HB3 -0.00 -0.10 0.01 -0.04 2.79 2.66 2dkpA14 ASN 16 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 2dkpA14 ASN 16 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 2dkpA14 PRO 17 HA -0.01 0.15 0.47 -0.51 4.44 4.54 2dkpA14 PRO 17 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.25 2dkpA14 PRO 17 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2dkpA14 PRO 17 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.08 2dkpA14 PRO 17 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2dkpA14 PRO 17 HD2 -0.02 0.04 0.23 -0.04 3.68 3.90 2dkpA14 PRO 17 HD3 -0.03 0.27 0.24 -0.04 3.65 4.09 2dkpA14 ASN 18 H -0.01 0.10 0.04 -0.55 8.53 8.12 2dkpA14 ASN 18 HA 0.00 0.08 0.35 -0.75 4.76 4.44 2dkpA14 ASN 18 HB2 -0.00 -0.05 0.08 -0.04 2.88 2.87 2dkpA14 ASN 18 HB3 0.00 0.03 -0.04 -0.04 2.79 2.75 2dkpA14 ASN 18 HD21 -0.00 -0.09 0.07 -0.04 7.03 6.97 2dkpA14 ASN 18 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 2dkpA14 ALA 19 H 0.00 -0.10 -0.58 -0.55 8.40 7.18 2dkpA14 ALA 19 HA 0.01 0.06 0.32 -0.75 4.34 3.98 2dkpA14 ALA 19 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2dkpA14 PRO 20 HA 0.01 0.11 0.53 -0.51 4.44 4.58 2dkpA14 PRO 20 HB2 0.00 0.04 -0.00 -0.04 2.28 2.28 2dkpA14 PRO 20 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 2dkpA14 PRO 20 HG2 0.01 -0.04 0.16 -0.04 2.03 2.12 2dkpA14 PRO 20 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2dkpA14 PRO 20 HD2 0.02 -0.02 0.20 -0.04 3.68 3.84 2dkpA14 PRO 20 HD3 0.01 0.19 0.22 -0.04 3.65 4.02 2dkpA14 VAL 21 H 0.01 0.20 0.17 -0.55 8.24 8.07 2dkpA14 VAL 21 HA 0.03 -0.03 0.46 -0.75 4.13 3.84 2dkpA14 VAL 21 HB 0.01 0.00 0.07 -0.04 2.12 2.16 2dkpA14 VAL 21 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 2dkpA14 VAL 21 HG23 0.03 0.03 -0.01 -0.04 0.95 0.97 2dkpA14 VAL 22 H 0.01 0.46 0.46 -0.55 8.24 8.63 2dkpA14 VAL 22 HA -0.03 0.07 0.50 -0.75 4.13 3.91 2dkpA14 VAL 22 HB -0.03 0.02 0.28 -0.04 2.12 2.35 2dkpA14 VAL 22 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 2dkpA14 VAL 22 HG23 0.00 -0.02 0.08 -0.04 0.95 0.98 2dkpA14 ARG 23 H -0.08 0.26 0.19 -0.55 8.46 8.27 2dkpA14 ARG 23 HA -0.15 0.12 0.45 -0.75 4.34 4.01 2dkpA14 ARG 23 HB2 -0.23 0.20 -0.22 -0.04 1.90 1.60 2dkpA14 ARG 23 HB3 -0.49 -0.06 -0.08 -0.04 1.80 1.13 2dkpA14 ARG 23 HG2 -0.53 -0.06 -0.15 -0.04 1.67 0.90 2dkpA14 ARG 23 HG3 -0.39 -0.03 -0.12 -0.04 1.67 1.09 2dkpA14 ARG 23 HD2 -0.14 0.03 0.10 -0.04 3.22 3.17 2dkpA14 ARG 23 HD3 -0.17 0.07 0.04 -0.04 3.22 3.12 2dkpA14 ARG 24 H -0.17 0.26 0.12 -0.55 8.46 8.12 2dkpA14 ARG 24 HA -0.28 0.11 0.97 -0.75 4.34 4.39 2dkpA14 ARG 24 HB2 -0.55 0.15 0.11 -0.04 1.90 1.58 2dkpA14 ARG 24 HB3 -0.13 -0.05 -0.00 -0.04 1.80 1.57 2dkpA14 ARG 24 HG2 0.00 -0.04 0.03 -0.04 1.67 1.63 2dkpA14 ARG 24 HG3 0.13 -0.01 0.12 -0.04 1.67 1.86 2dkpA14 ARG 24 HD2 0.37 0.04 -0.03 -0.04 3.22 3.56 2dkpA14 ARG 24 HD3 0.12 0.01 -0.04 -0.04 3.22 3.27 2dkpA14 GLY 25 H -0.27 0.31 0.16 -0.55 8.43 8.09 2dkpA14 GLY 25 HA2 0.10 0.12 0.64 -0.51 4.01 4.36 2dkpA14 GLY 25 HA3 0.05 0.04 0.24 -0.51 4.01 3.83 2dkpA14 TRP 26 H 0.72 0.15 0.13 -0.55 7.97 8.42 2dkpA14 TRP 26 HA 0.42 0.15 0.61 -0.75 4.62 5.04 2dkpA14 TRP 26 HB2 0.23 -0.03 0.22 -0.04 3.23 3.61 2dkpA14 TRP 26 HB3 0.14 0.04 0.07 -0.04 3.23 3.44 2dkpA14 TRP 26 HD1 0.40 0.01 0.07 -0.04 7.22 7.66 2dkpA14 TRP 26 HE1 -0.47 0.01 0.02 -0.04 10.20 9.71 2dkpA14 TRP 26 HE3 0.23 0.06 -0.30 -0.04 7.59 7.54 2dkpA14 TRP 26 HZ2 -0.26 -0.20 0.09 -0.04 7.44 7.02 2dkpA14 TRP 26 HZ3 0.16 0.15 -0.12 -0.04 7.13 7.27 2dkpA14 TRP 26 HH2 0.04 0.02 0.11 -0.04 7.19 7.33 2dkpA14 LEU 27 H 0.31 0.29 0.47 -0.55 8.37 8.90 2dkpA14 LEU 27 HA -0.07 0.08 0.69 -0.75 4.35 4.31 2dkpA14 LEU 27 HB2 -0.44 -0.03 0.04 -0.04 1.64 1.17 2dkpA14 LEU 27 HB3 -0.63 0.01 0.06 -0.04 1.64 1.04 2dkpA14 LEU 27 HG -0.44 0.19 -0.03 -0.04 1.64 1.32 2dkpA14 LEU 27 HD13 -0.33 0.00 0.05 -0.04 0.93 0.61 2dkpA14 LEU 27 HD23 -1.82 -0.02 -0.07 -0.04 0.89 -1.07 2dkpA14 TYR 28 H -0.02 0.20 0.26 -0.55 8.29 8.17 2dkpA14 TYR 28 HA 0.27 0.33 0.98 -0.75 4.56 5.39 2dkpA14 TYR 28 HB2 0.04 -0.06 0.15 -0.04 3.06 3.15 2dkpA14 TYR 28 HB3 0.26 -0.00 -0.05 -0.04 2.98 3.14 2dkpA14 TYR 28 HD2 0.09 0.17 -0.12 -0.04 7.15 7.26 2dkpA14 TYR 28 HE2 0.09 -0.08 -0.06 -0.04 6.85 6.76 2dkpA14 LYS 29 H 0.40 0.65 0.37 -0.55 8.42 9.28 2dkpA14 LYS 29 HA 0.38 0.28 1.08 -0.75 4.32 5.30 2dkpA14 LYS 29 HB2 0.38 -0.03 -0.11 -0.04 1.87 2.07 2dkpA14 LYS 29 HB3 0.29 0.02 0.03 -0.04 1.79 2.09 2dkpA14 LYS 29 HG2 0.03 0.33 -0.08 -0.04 1.46 1.70 2dkpA14 LYS 29 HG3 0.06 -0.18 0.16 -0.04 1.46 1.45 2dkpA14 LYS 29 HD2 0.33 -0.05 -0.05 -0.04 1.69 1.88 2dkpA14 LYS 29 HD3 0.53 -0.05 -0.08 -0.04 1.68 2.04 2dkpA14 LYS 29 HE2 -0.01 0.09 -0.06 -0.04 2.99 2.97 2dkpA14 LYS 29 HE3 0.07 -0.03 -0.10 -0.04 2.99 2.89 2dkpA14 GLN 30 H -0.14 0.19 0.27 -0.55 8.47 8.24 2dkpA14 GLN 30 HA -0.44 0.30 0.68 -0.75 4.36 4.15 2dkpA14 GLN 30 HB2 -0.40 -0.04 0.16 -0.04 2.15 1.84 2dkpA14 GLN 30 HB3 -0.45 -0.12 0.07 -0.04 2.02 1.48 2dkpA14 GLN 30 HG2 -1.66 0.03 -0.09 -0.04 2.40 0.65 2dkpA14 GLN 30 HG3 -0.88 -0.01 -0.04 -0.04 2.39 1.42 2dkpA14 GLN 30 HE21 -2.78 -0.03 -0.25 -0.04 6.97 3.87 2dkpA14 GLN 30 HE22 -1.26 0.10 -0.54 -0.04 7.69 5.95 2dkpA14 ASP 31 H -0.31 0.03 0.24 -0.55 8.40 7.81 2dkpA14 ASP 31 HA -0.14 0.29 0.91 -0.75 4.63 4.93 2dkpA14 ASP 31 HB2 -0.14 -0.04 0.15 -0.04 2.71 2.63 2dkpA14 ASP 31 HB3 -0.10 -0.03 -0.05 -0.04 2.70 2.48 2dkpA14 SER 32 H -0.23 -0.01 0.14 -0.55 8.46 7.82 2dkpA14 SER 32 HA -0.18 -0.05 0.26 -0.75 4.49 3.77 2dkpA14 SER 32 HB2 -0.16 0.28 -0.01 -0.04 3.95 4.03 2dkpA14 SER 32 HB3 -0.13 0.01 0.16 -0.04 3.93 3.93 2dkpA14 THR 33 H -0.11 -0.00 -0.22 -0.55 8.28 7.40 2dkpA14 THR 33 HA -0.06 0.29 0.82 -0.75 4.39 4.69 2dkpA14 THR 33 HB -0.04 0.02 0.17 -0.04 4.32 4.43 2dkpA14 THR 33 HG23 -0.05 0.07 -0.23 -0.04 1.22 0.97 2dkpA14 GLY 34 H -0.08 0.10 -0.28 -0.55 8.43 7.62 2dkpA14 GLY 34 HA2 -0.05 0.07 0.31 -0.51 4.01 3.83 2dkpA14 GLY 34 HA3 -0.05 0.27 0.87 -0.51 4.01 4.60 2dkpA14 MET 35 H -0.08 0.14 -0.21 -0.55 8.47 7.77 2dkpA14 MET 35 HA -0.08 0.22 0.92 -0.75 4.52 4.84 2dkpA14 MET 35 HB2 -0.06 -0.02 0.07 -0.04 2.15 2.10 2dkpA14 MET 35 HB3 -0.06 0.05 -0.07 -0.04 2.03 1.91 2dkpA14 MET 35 HG2 -0.04 0.06 -0.06 -0.04 2.63 2.55 2dkpA14 MET 35 HG3 -0.04 -0.03 -0.49 -0.04 2.56 1.96 2dkpA14 MET 35 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 2dkpA14 LYS 36 H -0.13 0.26 0.03 -0.55 8.42 8.03 2dkpA14 LYS 36 HA -0.29 -0.11 0.44 -0.75 4.32 3.60 2dkpA14 LYS 36 HB2 -0.19 0.03 0.15 -0.04 1.87 1.82 2dkpA14 LYS 36 HB3 -0.20 0.05 0.22 -0.04 1.79 1.82 2dkpA14 LYS 36 HG2 -0.35 0.03 -0.01 -0.04 1.46 1.10 2dkpA14 LYS 36 HG3 -0.53 0.01 -0.02 -0.04 1.46 0.87 2dkpA14 LYS 36 HD2 -0.28 -0.11 0.02 -0.04 1.69 1.29 2dkpA14 LYS 36 HD3 -0.27 0.06 0.00 -0.04 1.68 1.43 2dkpA14 LYS 36 HE2 -0.59 -0.03 -0.02 -0.04 2.99 2.30 2dkpA14 LYS 36 HE3 -0.36 0.03 -0.01 -0.04 2.99 2.62 2dkpA14 LEU 37 H -0.25 0.27 0.57 -0.55 8.37 8.42 2dkpA14 LEU 37 HA -0.18 0.21 0.88 -0.75 4.35 4.50 2dkpA14 LEU 37 HB2 -0.08 -0.00 0.00 -0.04 1.64 1.52 2dkpA14 LEU 37 HB3 -0.00 -0.00 0.09 -0.04 1.64 1.68 2dkpA14 LEU 37 HG -0.08 0.03 -0.37 -0.04 1.64 1.17 2dkpA14 LEU 37 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2dkpA14 LEU 37 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 2dkpA14 TRP 38 H 0.17 0.17 0.12 -0.55 7.97 7.89 2dkpA14 TRP 38 HA 0.01 0.25 0.86 -0.75 4.62 4.98 2dkpA14 TRP 38 HB2 -0.06 -0.02 0.03 -0.04 3.23 3.14 2dkpA14 TRP 38 HB3 0.03 0.03 -0.11 -0.04 3.23 3.13 2dkpA14 TRP 38 HD1 -0.06 -0.00 -0.04 -0.04 7.22 7.08 2dkpA14 TRP 38 HE1 -0.06 0.01 -0.13 -0.04 10.20 9.98 2dkpA14 TRP 38 HE3 0.03 0.04 -0.40 -0.04 7.59 7.22 2dkpA14 TRP 38 HZ2 -0.05 -0.03 -0.19 -0.04 7.44 7.13 2dkpA14 TRP 38 HZ3 -0.10 0.11 -0.83 -0.04 7.13 6.26 2dkpA14 TRP 38 HH2 0.00 0.01 -0.30 -0.04 7.19 6.86 2dkpA14 LYS 39 H 0.24 0.80 0.32 -0.55 8.42 9.23 2dkpA14 LYS 39 HA 0.20 0.14 0.96 -0.75 4.32 4.86 2dkpA14 LYS 39 HB2 0.12 0.10 0.03 -0.04 1.87 2.09 2dkpA14 LYS 39 HB3 0.14 0.05 0.03 -0.04 1.79 1.97 2dkpA14 LYS 39 HG2 0.05 -0.09 -0.37 -0.04 1.46 1.01 2dkpA14 LYS 39 HG3 0.04 0.01 -0.09 -0.04 1.46 1.38 2dkpA14 LYS 39 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 2dkpA14 LYS 39 HD3 0.10 0.03 0.05 -0.04 1.68 1.81 2dkpA14 LYS 39 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2dkpA14 LYS 39 HE3 0.02 -0.06 -0.16 -0.04 2.99 2.75 2dkpA14 LYS 40 H 0.24 0.12 0.18 -0.55 8.42 8.41 2dkpA14 LYS 40 HA 0.39 0.20 0.78 -0.75 4.32 4.94 2dkpA14 LYS 40 HB2 0.31 -0.02 0.07 -0.04 1.87 2.19 2dkpA14 LYS 40 HB3 0.21 -0.01 0.06 -0.04 1.79 2.00 2dkpA14 LYS 40 HG2 0.46 -0.03 -0.09 -0.04 1.46 1.76 2dkpA14 LYS 40 HG3 0.16 0.07 -0.07 -0.04 1.46 1.59 2dkpA14 LYS 40 HD2 0.23 -0.00 -0.02 -0.04 1.69 1.85 2dkpA14 LYS 40 HD3 -0.14 -0.02 -0.02 -0.04 1.68 1.46 2dkpA14 LYS 40 HE2 -0.40 -0.05 -0.00 -0.04 2.99 2.49 2dkpA14 LYS 40 HE3 0.09 0.11 -0.00 -0.04 2.99 3.14 2dkpA14 ARG 41 H 0.49 0.48 0.24 -0.55 8.46 9.12 2dkpA14 ARG 41 HA 0.52 0.10 0.60 -0.75 4.34 4.80 2dkpA14 ARG 41 HB2 0.13 0.06 -0.34 -0.04 1.90 1.71 2dkpA14 ARG 41 HB3 -0.04 -0.01 -0.12 -0.04 1.80 1.59 2dkpA14 ARG 41 HG2 -0.36 -0.05 -0.07 -0.04 1.67 1.15 2dkpA14 ARG 41 HG3 -0.08 -0.06 0.13 -0.04 1.67 1.62 2dkpA14 ARG 41 HD2 0.05 0.02 0.03 -0.04 3.22 3.28 2dkpA14 ARG 41 HD3 0.18 0.05 0.19 -0.04 3.22 3.59 2dkpA14 TRP 42 H -0.08 0.27 0.09 -0.55 7.97 7.70 2dkpA14 TRP 42 HA -1.02 0.01 0.57 -0.75 4.62 3.43 2dkpA14 TRP 42 HB2 -1.41 -0.12 -0.14 -0.04 3.23 1.52 2dkpA14 TRP 42 HB3 -0.34 -0.03 -0.03 -0.04 3.23 2.79 2dkpA14 TRP 42 HD1 -0.27 -0.04 -0.18 -0.04 7.22 6.70 2dkpA14 TRP 42 HE1 -0.22 0.05 -0.08 -0.04 10.20 9.91 2dkpA14 TRP 42 HE3 -2.61 -0.03 -0.11 -0.04 7.59 4.80 2dkpA14 TRP 42 HZ2 -0.07 0.03 -0.07 -0.04 7.44 7.29 2dkpA14 TRP 42 HZ3 -0.06 -0.19 0.01 -0.04 7.13 6.85 2dkpA14 TRP 42 HH2 0.01 0.09 -0.09 -0.04 7.19 7.16 2dkpA14 PHE 43 H -0.61 0.22 0.27 -0.55 8.34 7.68 2dkpA14 PHE 43 HA -0.12 0.27 1.00 -0.75 4.62 5.02 2dkpA14 PHE 43 HB2 -0.19 0.07 0.22 -0.04 3.15 3.21 2dkpA14 PHE 43 HB3 -0.20 -0.05 0.08 -0.04 3.06 2.85 2dkpA14 PHE 43 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.07 2dkpA14 PHE 43 HE2 -0.02 0.04 -0.18 -0.04 7.38 7.18 2dkpA14 PHE 43 HZ -0.12 0.01 -0.15 -0.04 7.32 7.01 2dkpA14 VAL 44 H 0.20 0.17 0.29 -0.55 8.24 8.35 2dkpA14 VAL 44 HA -0.02 0.06 0.82 -0.75 4.13 4.24 2dkpA14 VAL 44 HB 0.22 0.06 0.05 -0.04 2.12 2.41 2dkpA14 VAL 44 HG13 0.11 -0.02 -0.22 -0.04 0.97 0.79 2dkpA14 VAL 44 HG23 -0.19 -0.02 -0.25 -0.04 0.95 0.45 2dkpA14 LEU 45 H 0.06 0.62 0.28 -0.55 8.37 8.78 2dkpA14 LEU 45 HA 0.12 0.34 1.05 -0.75 4.35 5.11 2dkpA14 LEU 45 HB2 0.25 0.03 0.15 -0.04 1.64 2.03 2dkpA14 LEU 45 HB3 0.01 -0.17 0.33 -0.04 1.64 1.77 2dkpA14 LEU 45 HG 0.15 -0.03 -0.02 -0.04 1.64 1.70 2dkpA14 LEU 45 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 2dkpA14 LEU 45 HD23 0.10 0.04 -0.09 -0.04 0.89 0.90 2dkpA14 SER 46 H 0.15 0.63 0.22 -0.55 8.46 8.92 2dkpA14 SER 46 HA 0.08 0.11 0.91 -0.75 4.49 4.84 2dkpA14 SER 46 HB2 0.10 0.08 -0.13 -0.04 3.95 3.96 2dkpA14 SER 46 HB3 0.16 -0.04 -0.27 -0.04 3.93 3.73 2dkpA14 ASP 47 H 0.07 0.26 0.07 -0.55 8.40 8.26 2dkpA14 ASP 47 HA 0.05 0.06 0.31 -0.75 4.63 4.30 2dkpA14 ASP 47 HB2 0.10 -0.06 -0.10 -0.04 2.71 2.62 2dkpA14 ASP 47 HB3 0.18 0.11 0.01 -0.04 2.70 2.95 2dkpA14 LEU 48 H 0.04 0.02 -0.33 -0.55 8.37 7.55 2dkpA14 LEU 48 HA 0.01 -0.03 0.18 -0.75 4.35 3.76 2dkpA14 LEU 48 HB2 0.02 0.11 -0.18 -0.04 1.64 1.55 2dkpA14 LEU 48 HB3 0.01 0.02 0.26 -0.04 1.64 1.89 2dkpA14 LEU 48 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 2dkpA14 LEU 48 HD13 0.01 0.01 -0.21 -0.04 0.93 0.69 2dkpA14 LEU 48 HD23 0.02 -0.04 -0.14 -0.04 0.89 0.68 2dkpA14 CYS 49 H -0.00 0.23 -0.24 -0.55 8.50 7.94 2dkpA14 CYS 49 HA -0.14 -0.04 0.79 -0.75 4.58 4.44 2dkpA14 CYS 49 HB2 -0.05 0.17 -0.16 -0.04 2.97 2.88 2dkpA14 CYS 49 HB3 -0.21 0.03 -0.07 -0.04 2.97 2.68 2dkpA14 LEU 50 H -0.36 0.52 0.37 -0.55 8.37 8.36 2dkpA14 LEU 50 HA -0.15 0.23 0.98 -0.75 4.35 4.65 2dkpA14 LEU 50 HB2 -0.14 0.18 0.21 -0.04 1.64 1.85 2dkpA14 LEU 50 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2dkpA14 LEU 50 HG -0.16 -0.03 -0.10 -0.04 1.64 1.31 2dkpA14 LEU 50 HD13 -0.37 -0.00 -0.12 -0.04 0.93 0.40 2dkpA14 LEU 50 HD23 -0.18 0.00 -0.03 -0.04 0.89 0.64 2dkpA14 PHE 51 H 0.04 0.34 0.35 -0.55 8.34 8.52 2dkpA14 PHE 51 HA -0.35 0.12 0.87 -0.75 4.62 4.51 2dkpA14 PHE 51 HB2 -0.02 -0.00 0.04 -0.04 3.15 3.13 2dkpA14 PHE 51 HB3 -0.29 0.00 -0.05 -0.04 3.06 2.68 2dkpA14 PHE 51 HD2 -0.12 -0.03 -0.06 -0.04 7.28 7.03 2dkpA14 PHE 51 HE2 -0.04 0.03 -0.17 -0.04 7.38 7.16 2dkpA14 PHE 51 HZ -0.02 0.03 -0.19 -0.04 7.32 7.09 2dkpA14 TYR 52 H -0.83 0.31 0.24 -0.55 8.29 7.45 2dkpA14 TYR 52 HA -0.24 0.30 1.03 -0.75 4.56 4.89 2dkpA14 TYR 52 HB2 -0.54 0.07 0.10 -0.04 3.06 2.65 2dkpA14 TYR 52 HB3 -1.16 -0.08 -0.02 -0.04 2.98 1.68 2dkpA14 TYR 52 HD2 -0.10 -0.07 -0.22 -0.04 7.15 6.72 2dkpA14 TYR 52 HE2 0.03 -0.07 -0.21 -0.04 6.85 6.56 2dkpA14 TYR 53 H 0.30 0.39 0.21 -0.55 8.29 8.64 2dkpA14 TYR 53 HA 0.09 0.08 0.86 -0.75 4.56 4.84 2dkpA14 TYR 53 HB2 0.13 0.01 -0.03 -0.04 3.06 3.13 2dkpA14 TYR 53 HB3 0.07 0.20 -0.03 -0.04 2.98 3.18 2dkpA14 TYR 53 HD2 0.07 0.05 -0.54 -0.04 7.15 6.69 2dkpA14 TYR 53 HE2 -0.03 0.05 -0.30 -0.04 6.85 6.54 2dkpA14 ARG 54 H 0.22 0.33 0.19 -0.55 8.46 8.64 2dkpA14 ARG 54 HA 0.15 0.09 0.45 -0.75 4.34 4.27 2dkpA14 ARG 54 HB2 0.12 -0.03 0.21 -0.04 1.90 2.16 2dkpA14 ARG 54 HB3 0.11 -0.00 0.04 -0.04 1.80 1.90 2dkpA14 ARG 54 HG2 0.10 0.01 0.09 -0.04 1.67 1.82 2dkpA14 ARG 54 HG3 0.11 0.06 0.12 -0.04 1.67 1.92 2dkpA14 ARG 54 HD2 0.07 0.05 0.06 -0.04 3.22 3.37 2dkpA14 ARG 54 HD3 0.07 -0.04 0.03 -0.04 3.22 3.24 2dkpA14 ASP 55 H 0.14 0.09 -0.03 -0.55 8.40 8.06 2dkpA14 ASP 55 HA 0.36 0.22 0.59 -0.75 4.63 5.04 2dkpA14 ASP 55 HB2 0.20 -0.14 0.19 -0.04 2.71 2.92 2dkpA14 ASP 55 HB3 0.23 0.21 -0.01 -0.04 2.70 3.09 2dkpA14 GLU 56 H 0.23 0.22 0.13 -0.55 8.60 8.63 2dkpA14 GLU 56 HA -1.76 0.10 0.33 -0.75 4.29 2.20 2dkpA14 GLU 56 HB2 -0.60 0.08 0.04 -0.04 2.09 1.57 2dkpA14 GLU 56 HB3 -0.16 0.01 0.12 -0.04 1.99 1.92 2dkpA14 GLU 56 HG2 -0.14 0.05 -0.16 -0.04 2.34 2.06 2dkpA14 GLU 56 HG3 -0.10 0.06 -0.03 -0.04 2.34 2.23 2dkpA14 LYS 57 H -0.10 -0.01 -0.45 -0.55 8.42 7.30 2dkpA14 LYS 57 HA -0.11 0.09 0.26 -0.75 4.32 3.80 2dkpA14 LYS 57 HB2 -0.02 -0.09 -0.04 -0.04 1.87 1.67 2dkpA14 LYS 57 HB3 -0.03 0.07 0.01 -0.04 1.79 1.79 2dkpA14 LYS 57 HG2 -0.02 -0.11 0.01 -0.04 1.46 1.29 2dkpA14 LYS 57 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.46 2dkpA14 LYS 57 HD2 -0.05 0.04 -0.01 -0.04 1.69 1.62 2dkpA14 LYS 57 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 2dkpA14 LYS 57 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2dkpA14 LYS 57 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2dkpA14 GLU 58 H -0.16 0.48 -0.63 -0.55 8.60 7.75 2dkpA14 GLU 58 HA -0.58 -0.02 0.15 -0.75 4.29 3.08 2dkpA14 GLU 58 HB2 -0.23 0.18 -0.31 -0.04 2.09 1.69 2dkpA14 GLU 58 HB3 -0.56 -0.07 0.15 -0.04 1.99 1.47 2dkpA14 GLU 58 HG2 -0.94 -0.06 -0.11 -0.04 2.34 1.19 2dkpA14 GLU 58 HG3 -0.06 0.09 -0.08 -0.04 2.34 2.25 2dkpA14 GLU 59 H 0.02 -0.06 -0.27 -0.55 8.60 7.74 2dkpA14 GLU 59 HA 0.03 0.15 0.68 -0.75 4.29 4.39 2dkpA14 GLU 59 HB2 0.05 -0.06 0.13 -0.04 2.09 2.17 2dkpA14 GLU 59 HB3 0.03 0.03 -0.00 -0.04 1.99 2.01 2dkpA14 GLU 59 HG2 -0.01 0.21 -0.24 -0.04 2.34 2.26 2dkpA14 GLU 59 HG3 0.00 -0.16 -0.12 -0.04 2.34 2.01 2dkpA14 GLY 60 H 0.10 0.19 0.09 -0.55 8.43 8.27 2dkpA14 GLY 60 HA2 0.08 -0.02 0.38 -0.51 4.01 3.93 2dkpA14 GLY 60 HA3 0.07 0.08 0.30 -0.51 4.01 3.95 2dkpA14 ILE 61 H -0.00 0.10 0.09 -0.55 8.25 7.89 2dkpA14 ILE 61 HA -0.31 0.19 0.71 -0.75 4.18 4.02 2dkpA14 ILE 61 HB -0.16 0.00 0.09 -0.04 1.89 1.79 2dkpA14 ILE 61 HG12 -0.80 0.07 -0.15 -0.04 1.49 0.57 2dkpA14 ILE 61 HG13 -0.07 -0.08 -0.03 -0.04 1.21 0.99 2dkpA14 ILE 61 HG23 -0.40 -0.07 -0.11 -0.04 0.93 0.30 2dkpA14 ILE 61 HD13 -0.32 -0.01 -0.02 -0.04 0.88 0.48 2dkpA14 LEU 62 H -0.11 0.28 0.26 -0.55 8.37 8.25 2dkpA14 LEU 62 HA 0.03 0.10 0.51 -0.75 4.35 4.23 2dkpA14 LEU 62 HB2 0.29 0.03 -0.05 -0.04 1.64 1.87 2dkpA14 LEU 62 HB3 0.11 0.00 0.05 -0.04 1.64 1.77 2dkpA14 LEU 62 HG 0.14 -0.01 0.00 -0.04 1.64 1.74 2dkpA14 LEU 62 HD13 0.13 0.00 -0.12 -0.04 0.93 0.90 2dkpA14 LEU 62 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2dkpA14 GLY 63 H -0.43 0.17 -0.02 -0.55 8.43 7.60 2dkpA14 GLY 63 HA2 -0.06 0.08 0.46 -0.51 4.01 3.98 2dkpA14 GLY 63 HA3 0.12 0.07 0.25 -0.51 4.01 3.94 2dkpA14 SER 64 H -0.06 0.17 0.15 -0.55 8.46 8.16 2dkpA14 SER 64 HA -0.25 0.19 0.96 -0.75 4.49 4.63 2dkpA14 SER 64 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2dkpA14 SER 64 HB3 0.20 0.01 0.04 -0.04 3.93 4.13 2dkpA14 ILE 65 H -0.22 0.54 0.22 -0.55 8.25 8.24 2dkpA14 ILE 65 HA 0.05 0.18 0.92 -0.75 4.18 4.58 2dkpA14 ILE 65 HB 0.05 -0.07 0.02 -0.04 1.89 1.86 2dkpA14 ILE 65 HG12 0.14 0.05 -0.10 -0.04 1.49 1.54 2dkpA14 ILE 65 HG13 0.29 0.02 -0.55 -0.04 1.21 0.93 2dkpA14 ILE 65 HG23 0.06 0.00 -0.28 -0.04 0.93 0.68 2dkpA14 ILE 65 HD13 0.35 -0.01 -0.15 -0.04 0.88 1.03 2dkpA14 LEU 66 H 0.04 0.21 0.08 -0.55 8.37 8.15 2dkpA14 LEU 66 HA -0.03 0.11 0.75 -0.75 4.35 4.42 2dkpA14 LEU 66 HB2 0.05 0.01 0.16 -0.04 1.64 1.81 2dkpA14 LEU 66 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 2dkpA14 LEU 66 HG 0.02 0.05 0.01 -0.04 1.64 1.67 2dkpA14 LEU 66 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 2dkpA14 LEU 66 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 2dkpA14 LEU 67 H 0.00 0.22 0.26 -0.55 8.37 8.31 2dkpA14 LEU 67 HA 0.21 0.01 0.38 -0.75 4.35 4.20 2dkpA14 LEU 67 HB2 -0.00 0.14 0.03 -0.04 1.64 1.77 2dkpA14 LEU 67 HB3 0.03 0.03 -0.17 -0.04 1.64 1.49 2dkpA14 LEU 67 HG -0.06 -0.03 -0.09 -0.04 1.64 1.42 2dkpA14 LEU 67 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.79 2dkpA14 LEU 67 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2dkpA14 PRO 68 HA 0.01 0.35 0.49 -0.51 4.44 4.79 2dkpA14 PRO 68 HB2 -0.00 -0.05 -0.09 -0.04 2.28 2.10 2dkpA14 PRO 68 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2dkpA14 PRO 68 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 2dkpA14 PRO 68 HG3 0.01 0.18 0.17 -0.04 2.03 2.35 2dkpA14 PRO 68 HD2 0.02 -0.18 0.08 -0.04 3.68 3.56 2dkpA14 PRO 68 HD3 0.01 0.20 0.20 -0.04 3.65 4.01 2dkpA14 SER 69 H 0.02 0.01 -0.89 -0.55 8.46 7.06 2dkpA14 SER 69 HA -0.17 0.13 0.66 -0.75 4.49 4.34 2dkpA14 SER 69 HB2 0.02 0.10 0.02 -0.04 3.95 4.04 2dkpA14 SER 69 HB3 -0.72 -0.11 0.05 -0.04 3.93 3.12 2dkpA14 PHE 70 H 0.14 0.25 -0.09 -0.55 8.34 8.08 2dkpA14 PHE 70 HA 0.00 0.28 0.61 -0.75 4.62 4.76 2dkpA14 PHE 70 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 2dkpA14 PHE 70 HB3 0.04 -0.15 -0.15 -0.04 3.06 2.76 2dkpA14 PHE 70 HD2 0.00 0.01 -0.48 -0.04 7.28 6.77 2dkpA14 PHE 70 HE2 -0.21 0.03 -0.09 -0.04 7.38 7.08 2dkpA14 PHE 70 HZ -1.26 -0.02 -0.10 -0.04 7.32 5.89 2dkpA14 GLN 71 H 0.24 0.23 0.21 -0.55 8.47 8.60 2dkpA14 GLN 71 HA 0.06 0.24 0.92 -0.75 4.36 4.82 2dkpA14 GLN 71 HB2 0.01 0.12 -0.03 -0.04 2.15 2.21 2dkpA14 GLN 71 HB3 0.05 -0.02 0.19 -0.04 2.02 2.20 2dkpA14 GLN 71 HG2 0.04 -0.12 -0.12 -0.04 2.40 2.16 2dkpA14 GLN 71 HG3 0.03 0.07 -0.31 -0.04 2.39 2.14 2dkpA14 GLN 71 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 2dkpA14 GLN 71 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 2dkpA14 ILE 72 H 0.05 0.24 0.03 -0.55 8.25 8.03 2dkpA14 ILE 72 HA 0.10 0.17 0.62 -0.75 4.18 4.31 2dkpA14 ILE 72 HB -0.01 0.01 0.10 -0.04 1.89 1.95 2dkpA14 ILE 72 HG12 0.04 0.11 -0.05 -0.04 1.49 1.55 2dkpA14 ILE 72 HG13 0.00 -0.08 -0.21 -0.04 1.21 0.88 2dkpA14 ILE 72 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.68 2dkpA14 ILE 72 HD13 0.10 -0.00 -0.29 -0.04 0.88 0.65 2dkpA14 ALA 73 H 0.07 0.55 0.34 -0.55 8.40 8.81 2dkpA14 ALA 73 HA 0.02 0.08 0.78 -0.75 4.34 4.47 2dkpA14 ALA 73 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 2dkpA14 LEU 74 H 0.03 0.12 0.12 -0.55 8.37 8.09 2dkpA14 LEU 74 HA 0.10 -0.05 0.48 -0.75 4.35 4.13 2dkpA14 LEU 74 HB2 0.02 -0.02 0.17 -0.04 1.64 1.78 2dkpA14 LEU 74 HB3 0.04 0.13 0.05 -0.04 1.64 1.82 2dkpA14 LEU 74 HG 0.00 0.00 0.04 -0.04 1.64 1.65 2dkpA14 LEU 74 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 2dkpA14 LEU 74 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 2dkpA14 LEU 75 H 0.11 0.11 0.29 -0.55 8.37 8.34 2dkpA14 LEU 75 HA 0.09 0.02 0.36 -0.75 4.35 4.07 2dkpA14 LEU 75 HB2 0.10 0.01 0.04 -0.04 1.64 1.75 2dkpA14 LEU 75 HB3 0.14 0.02 0.11 -0.04 1.64 1.87 2dkpA14 LEU 75 HG 0.15 0.15 0.07 -0.04 1.64 1.96 2dkpA14 LEU 75 HD13 0.19 0.01 -0.14 -0.04 0.93 0.94 2dkpA14 LEU 75 HD23 0.21 -0.04 -0.15 -0.04 0.89 0.87 2dkpA14 THR 76 H 0.10 0.11 0.22 -0.55 8.28 8.16 2dkpA14 THR 76 HA 0.05 0.21 0.72 -0.75 4.39 4.61 2dkpA14 THR 76 HB 0.04 -0.15 0.16 -0.04 4.32 4.33 2dkpA14 THR 76 HG23 0.04 0.11 -0.14 -0.04 1.22 1.18 2dkpA14 SER 77 H 0.04 0.16 0.14 -0.55 8.46 8.25 2dkpA14 SER 77 HA 0.04 0.13 0.33 -0.75 4.49 4.24 2dkpA14 SER 77 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 2dkpA14 SER 77 HB3 0.04 -0.05 0.07 -0.04 3.93 3.95 2dkpA14 GLU 78 H 0.06 0.00 -0.24 -0.55 8.60 7.88 2dkpA14 GLU 78 HA 0.10 0.04 0.28 -0.75 4.29 3.95 2dkpA14 GLU 78 HB2 0.07 -0.07 0.01 -0.04 2.09 2.06 2dkpA14 GLU 78 HB3 0.06 0.03 -0.07 -0.04 1.99 1.97 2dkpA14 GLU 78 HG2 0.05 -0.05 0.03 -0.04 2.34 2.32 2dkpA14 GLU 78 HG3 0.04 0.03 -0.00 -0.04 2.34 2.37 2dkpA14 ASP 79 H 0.11 0.08 -0.32 -0.55 8.40 7.73 2dkpA14 ASP 79 HA 0.13 -0.04 0.43 -0.75 4.63 4.40 2dkpA14 ASP 79 HB2 0.15 0.15 0.19 -0.04 2.71 3.16 2dkpA14 ASP 79 HB3 0.22 -0.04 0.05 -0.04 2.70 2.88 2dkpA14 HIS 80 H 0.14 0.10 0.19 -0.55 8.41 8.29 2dkpA14 HIS 80 HA 0.01 0.22 0.55 -0.75 4.63 4.65 2dkpA14 HIS 80 HB2 -0.04 -0.05 0.18 -0.04 3.26 3.31 2dkpA14 HIS 80 HB3 -0.03 -0.04 0.25 -0.04 3.20 3.33 2dkpA14 HIS 80 HD2 0.01 0.36 -0.10 -0.04 6.97 7.19 2dkpA14 HIS 80 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 2dkpA14 ILE 81 H 0.09 0.33 -0.93 -0.55 8.25 7.18 2dkpA14 ILE 81 HA 0.05 0.15 0.90 -0.75 4.18 4.53 2dkpA14 ILE 81 HB 0.13 0.03 0.02 -0.04 1.89 2.03 2dkpA14 ILE 81 HG12 -0.13 0.06 -0.15 -0.04 1.49 1.23 2dkpA14 ILE 81 HG13 -0.07 -0.12 -0.28 -0.04 1.21 0.70 2dkpA14 ILE 81 HG23 0.24 -0.03 -0.15 -0.04 0.93 0.96 2dkpA14 ILE 81 HD13 -0.31 0.00 -0.11 -0.04 0.88 0.41 2dkpA14 ASN 82 H 0.06 0.19 0.04 -0.55 8.53 8.27 2dkpA14 ASN 82 HA 0.04 0.22 0.62 -0.75 4.76 4.89 2dkpA14 ASN 82 HB2 0.03 -0.02 0.12 -0.04 2.88 2.97 2dkpA14 ASN 82 HB3 0.02 0.01 0.14 -0.04 2.79 2.92 2dkpA14 ASN 82 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 2dkpA14 ASN 82 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.59 2dkpA14 ARG 83 H 0.10 0.16 -0.78 -0.55 8.46 7.40 2dkpA14 ARG 83 HA 0.04 0.16 0.71 -0.75 4.34 4.50 2dkpA14 ARG 83 HB2 0.15 -0.01 -0.12 -0.04 1.90 1.87 2dkpA14 ARG 83 HB3 -0.06 0.06 -0.06 -0.04 1.80 1.70 2dkpA14 ARG 83 HG2 0.21 -0.10 -0.21 -0.04 1.67 1.52 2dkpA14 ARG 83 HG3 0.43 0.01 -0.13 -0.04 1.67 1.94 2dkpA14 ARG 83 HD2 0.09 -0.00 -0.08 -0.04 3.22 3.19 2dkpA14 ARG 83 HD3 -0.15 0.03 -0.02 -0.04 3.22 3.04 2dkpA14 LYS 84 H 0.02 0.19 0.12 -0.55 8.42 8.19 2dkpA14 LYS 84 HA 0.10 0.20 0.90 -0.75 4.32 4.77 2dkpA14 LYS 84 HB2 0.33 -0.05 0.05 -0.04 1.87 2.15 2dkpA14 LYS 84 HB3 0.12 0.07 -0.10 -0.04 1.79 1.84 2dkpA14 LYS 84 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 2dkpA14 LYS 84 HG3 0.17 0.02 -0.19 -0.04 1.46 1.42 2dkpA14 LYS 84 HD2 0.08 0.03 -0.03 -0.04 1.69 1.73 2dkpA14 LYS 84 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 2dkpA14 LYS 84 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2dkpA14 LYS 84 HE3 0.34 -0.01 -0.03 -0.04 2.99 3.26 2dkpA14 TYR 85 H 0.06 0.17 0.12 -0.55 8.29 8.08 2dkpA14 TYR 85 HA 0.07 0.01 0.27 -0.75 4.56 4.16 2dkpA14 TYR 85 HB2 -0.01 0.31 -0.18 -0.04 3.06 3.14 2dkpA14 TYR 85 HB3 0.05 -0.07 -0.04 -0.04 2.98 2.88 2dkpA14 TYR 85 HD2 0.03 -0.11 -0.35 -0.04 7.15 6.68 2dkpA14 TYR 85 HE2 0.02 -0.04 0.02 -0.04 6.85 6.81 2dkpA14 ALA 86 H 0.11 0.13 -0.15 -0.55 8.40 7.95 2dkpA14 ALA 86 HA 0.00 0.14 0.93 -0.75 4.34 4.66 2dkpA14 ALA 86 HB3 -0.09 0.05 -0.21 -0.04 1.41 1.11 2dkpA14 PHE 87 H -0.54 0.72 0.35 -0.55 8.34 8.32 2dkpA14 PHE 87 HA 0.05 0.09 0.93 -0.75 4.62 4.94 2dkpA14 PHE 87 HB2 0.04 0.06 -0.02 -0.04 3.15 3.19 2dkpA14 PHE 87 HB3 0.04 -0.01 -0.12 -0.04 3.06 2.93 2dkpA14 PHE 87 HD2 0.11 -0.02 -0.29 -0.04 7.28 7.03 2dkpA14 PHE 87 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.22 2dkpA14 PHE 87 HZ -0.02 -0.01 -0.12 -0.04 7.32 7.13 2dkpA14 LYS 88 H 0.13 0.39 0.23 -0.55 8.42 8.62 2dkpA14 LYS 88 HA -0.42 0.10 1.00 -0.75 4.32 4.24 2dkpA14 LYS 88 HB2 -1.17 0.18 0.08 -0.04 1.87 0.92 2dkpA14 LYS 88 HB3 -0.61 -0.09 -0.10 -0.04 1.79 0.95 2dkpA14 LYS 88 HG2 -0.05 0.03 0.02 -0.04 1.46 1.41 2dkpA14 LYS 88 HG3 -0.12 0.03 -0.15 -0.04 1.46 1.18 2dkpA14 LYS 88 HD2 -0.29 0.03 -0.11 -0.04 1.69 1.29 2dkpA14 LYS 88 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.51 2dkpA14 LYS 88 HE2 0.00 0.07 -0.11 -0.04 2.99 2.92 2dkpA14 LYS 88 HE3 -0.02 0.01 -0.11 -0.04 2.99 2.83 2dkpA14 ALA 89 H -0.31 0.61 0.13 -0.55 8.40 8.28 2dkpA14 ALA 89 HA 0.10 0.45 0.93 -0.75 4.34 5.06 2dkpA14 ALA 89 HB3 -0.09 -0.02 -0.13 -0.04 1.41 1.13 2dkpA14 ALA 90 H 0.14 0.47 0.28 -0.55 8.40 8.75 2dkpA14 ALA 90 HA 0.16 0.07 0.77 -0.75 4.34 4.59 2dkpA14 ALA 90 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 2dkpA14 HIS 91 H 0.13 0.23 0.01 -0.55 8.41 8.23 2dkpA14 HIS 91 HA -0.28 0.40 0.90 -0.75 4.63 4.90 2dkpA14 HIS 91 HB2 -1.15 -0.02 -0.24 -0.04 3.26 1.81 2dkpA14 HIS 91 HB3 -0.26 -0.04 -0.21 -0.04 3.20 2.64 2dkpA14 HIS 91 HD2 -1.64 0.02 -0.27 -0.04 6.97 5.04 2dkpA14 HIS 91 HE1 -0.16 0.02 -0.05 -0.04 7.75 7.51 2dkpA14 PRO 92 HA -0.05 0.10 0.50 -0.51 4.44 4.48 2dkpA14 PRO 92 HB2 -0.09 0.04 0.00 -0.04 2.28 2.18 2dkpA14 PRO 92 HB3 -0.12 0.03 0.09 -0.04 2.02 1.98 2dkpA14 PRO 92 HG2 -0.36 -0.09 0.14 -0.04 2.03 1.68 2dkpA14 PRO 92 HG3 -0.29 0.10 0.10 -0.04 2.03 1.90 2dkpA14 PRO 92 HD2 -1.76 0.06 0.20 -0.04 3.68 2.15 2dkpA14 PRO 92 HD3 -0.45 0.35 0.22 -0.04 3.65 3.72 2dkpA14 ASN 93 H 0.04 0.16 0.01 -0.55 8.53 8.20 2dkpA14 ASN 93 HA 0.05 0.18 0.67 -0.75 4.76 4.91 2dkpA14 ASN 93 HB2 0.06 -0.00 0.08 -0.04 2.88 2.98 2dkpA14 ASN 93 HB3 0.17 -0.01 0.06 -0.04 2.79 2.97 2dkpA14 ASN 93 HD21 0.04 -0.01 0.04 -0.04 7.03 7.05 2dkpA14 ASN 93 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 2dkpA14 MET 94 H 0.22 0.23 -0.88 -0.55 8.47 7.49 2dkpA14 MET 94 HA 0.02 0.11 0.51 -0.75 4.52 4.40 2dkpA14 MET 94 HB2 -0.82 -0.08 -0.20 -0.04 2.15 1.01 2dkpA14 MET 94 HB3 -0.04 -0.01 0.07 -0.04 2.03 2.00 2dkpA14 MET 94 HG2 -0.06 0.00 0.12 -0.04 2.63 2.66 2dkpA14 MET 94 HG3 -0.30 0.09 -0.25 -0.04 2.56 2.06 2dkpA14 MET 94 HE3 -1.03 -0.02 -0.08 -0.04 2.10 0.93 2dkpA14 ARG 95 H 0.17 0.07 0.08 -0.55 8.46 8.22 2dkpA14 ARG 95 HA 0.11 0.19 0.65 -0.75 4.34 4.54 2dkpA14 ARG 95 HB2 0.09 -0.06 0.13 -0.04 1.90 2.03 2dkpA14 ARG 95 HB3 0.07 0.02 0.06 -0.04 1.80 1.92 2dkpA14 ARG 95 HG2 0.19 -0.04 0.02 -0.04 1.67 1.80 2dkpA14 ARG 95 HG3 0.22 0.01 -0.31 -0.04 1.67 1.54 2dkpA14 ARG 95 HD2 -0.14 0.01 -0.10 -0.04 3.22 2.96 2dkpA14 ARG 95 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 2dkpA14 THR 96 H 0.15 0.11 0.15 -0.55 8.28 8.14 2dkpA14 THR 96 HA 0.27 0.25 0.89 -0.75 4.39 5.03 2dkpA14 THR 96 HB 0.22 -0.06 0.13 -0.04 4.32 4.57 2dkpA14 THR 96 HG23 -0.17 0.03 -0.24 -0.04 1.22 0.80 2dkpA14 TYR 97 H 0.32 0.72 0.36 -0.55 8.29 9.15 2dkpA14 TYR 97 HA -0.10 0.12 0.63 -0.75 4.56 4.46 2dkpA14 TYR 97 HB2 -0.45 0.03 0.09 -0.04 3.06 2.69 2dkpA14 TYR 97 HB3 -0.81 -0.04 0.02 -0.04 2.98 2.10 2dkpA14 TYR 97 HD2 0.17 -0.01 -0.24 -0.04 7.15 7.03 2dkpA14 TYR 97 HE2 0.15 -0.03 -0.11 -0.04 6.85 6.81 2dkpA14 TYR 98 H -0.49 0.17 0.19 -0.55 8.29 7.61 2dkpA14 TYR 98 HA -0.39 0.20 0.98 -0.75 4.56 4.60 2dkpA14 TYR 98 HB2 -0.45 -0.09 0.04 -0.04 3.06 2.51 2dkpA14 TYR 98 HB3 0.07 0.04 -0.06 -0.04 2.98 3.00 2dkpA14 TYR 98 HD2 -0.09 -0.03 -0.30 -0.04 7.15 6.69 2dkpA14 TYR 98 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.70 2dkpA14 PHE 99 H -0.32 0.72 0.31 -0.55 8.34 8.50 2dkpA14 PHE 99 HA 0.15 0.33 1.01 -0.75 4.62 5.35 2dkpA14 PHE 99 HB2 -1.03 -0.09 -0.03 -0.04 3.15 1.96 2dkpA14 PHE 99 HB3 -0.46 0.09 0.11 -0.04 3.06 2.76 2dkpA14 PHE 99 HD2 -0.19 0.12 -0.10 -0.04 7.28 7.07 2dkpA14 PHE 99 HE2 -0.17 0.02 -0.16 -0.04 7.38 7.03 2dkpA14 PHE 99 HZ -0.27 0.03 -0.13 -0.04 7.32 6.91 2dkpA14 CYS 100 H -0.06 0.34 0.25 -0.55 8.50 8.48 2dkpA14 CYS 100 HA -0.26 0.14 0.96 -0.75 4.58 4.66 2dkpA14 CYS 100 HB2 -0.45 0.15 0.02 -0.04 2.97 2.65 2dkpA14 CYS 100 HB3 -1.03 -0.04 -0.23 -0.04 2.97 1.62 2dkpA14 THR 101 H 0.01 0.48 0.22 -0.55 8.28 8.45 2dkpA14 THR 101 HA 0.27 0.19 0.88 -0.75 4.39 4.97 2dkpA14 THR 101 HB 0.21 -0.31 0.07 -0.04 4.32 4.25 2dkpA14 THR 101 HG23 0.36 0.04 -0.41 -0.04 1.22 1.18 2dkpA14 ASP 102 H 0.17 0.07 0.16 -0.55 8.40 8.25 2dkpA14 ASP 102 HA -0.03 0.19 0.59 -0.75 4.63 4.62 2dkpA14 ASP 102 HB2 0.09 -0.09 0.18 -0.04 2.71 2.85 2dkpA14 ASP 102 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 2dkpA14 THR 103 H 0.07 -0.01 0.08 -0.55 8.28 7.87 2dkpA14 THR 103 HA -0.27 0.32 0.70 -0.75 4.39 4.38 2dkpA14 THR 103 HB -0.07 0.19 -0.07 -0.04 4.32 4.34 2dkpA14 THR 103 HG23 0.04 -0.06 -0.02 -0.04 1.22 1.14 2dkpA14 GLY 104 H 0.23 0.24 0.14 -0.55 8.43 8.49 2dkpA14 GLY 104 HA2 0.34 0.13 0.38 -0.51 4.01 4.35 2dkpA14 GLY 104 HA3 0.25 0.12 0.34 -0.51 4.01 4.21 2dkpA14 LYS 105 H 0.10 0.11 -0.15 -0.55 8.42 7.93 2dkpA14 LYS 105 HA 0.05 0.13 0.41 -0.75 4.32 4.17 2dkpA14 LYS 105 HB2 0.04 0.08 0.10 -0.04 1.87 2.05 2dkpA14 LYS 105 HB3 0.05 -0.09 0.11 -0.04 1.79 1.82 2dkpA14 LYS 105 HG2 0.02 0.01 -0.04 -0.04 1.46 1.40 2dkpA14 LYS 105 HG3 0.02 0.08 -0.02 -0.04 1.46 1.50 2dkpA14 LYS 105 HD2 0.04 -0.09 -0.09 -0.04 1.69 1.51 2dkpA14 LYS 105 HD3 0.01 -0.05 -0.57 -0.04 1.68 1.04 2dkpA14 LYS 105 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.89 2dkpA14 LYS 105 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2dkpA14 GLU 106 H 0.09 0.08 -0.09 -0.55 8.60 8.13 2dkpA14 GLU 106 HA 0.07 0.09 0.30 -0.75 4.29 3.99 2dkpA14 GLU 106 HB2 0.15 -0.11 0.13 -0.04 2.09 2.22 2dkpA14 GLU 106 HB3 0.22 0.08 0.09 -0.04 1.99 2.34 2dkpA14 GLU 106 HG2 0.08 0.07 0.07 -0.04 2.34 2.52 2dkpA14 GLU 106 HG3 0.09 -0.04 0.09 -0.04 2.34 2.44 2dkpA14 MET 107 H 0.17 0.11 -1.20 -0.55 8.47 7.01 2dkpA14 MET 107 HA 0.39 0.09 0.62 -0.75 4.52 4.86 2dkpA14 MET 107 HB2 0.33 0.05 -0.03 -0.04 2.15 2.46 2dkpA14 MET 107 HB3 0.20 0.17 0.15 -0.04 2.03 2.51 2dkpA14 MET 107 HG2 0.06 0.02 -0.25 -0.04 2.63 2.42 2dkpA14 MET 107 HG3 0.08 -0.09 -0.11 -0.04 2.56 2.40 2dkpA14 MET 107 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.97 2dkpA14 GLU 108 H 0.08 0.58 0.27 -0.55 8.60 8.98 2dkpA14 GLU 108 HA -0.01 -0.00 0.43 -0.75 4.29 3.95 2dkpA14 GLU 108 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 2dkpA14 GLU 108 HB3 0.03 0.06 0.17 -0.04 1.99 2.20 2dkpA14 GLU 108 HG2 0.01 0.12 0.15 -0.04 2.34 2.59 2dkpA14 GLU 108 HG3 -0.02 0.02 -0.40 -0.04 2.34 1.90 2dkpA14 LEU 109 H 0.01 0.50 -0.25 -0.55 8.37 8.08 2dkpA14 LEU 109 HA -0.10 0.09 0.34 -0.75 4.35 3.93 2dkpA14 LEU 109 HB2 -0.21 0.05 -0.06 -0.04 1.64 1.38 2dkpA14 LEU 109 HB3 -0.27 0.03 -0.07 -0.04 1.64 1.28 2dkpA14 LEU 109 HG -0.04 0.08 -0.15 -0.04 1.64 1.48 2dkpA14 LEU 109 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2dkpA14 LEU 109 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 2dkpA14 TRP 110 H 0.11 0.21 -0.40 -0.55 7.97 7.35 2dkpA14 TRP 110 HA -0.06 0.08 0.45 -0.75 4.62 4.33 2dkpA14 TRP 110 HB2 0.08 0.11 0.15 -0.04 3.23 3.54 2dkpA14 TRP 110 HB3 0.04 -0.03 -0.08 -0.04 3.23 3.12 2dkpA14 TRP 110 HD1 0.07 0.17 0.04 -0.04 7.22 7.46 2dkpA14 TRP 110 HE1 -0.04 -0.02 -0.15 -0.04 10.20 9.95 2dkpA14 TRP 110 HE3 -0.12 -0.06 0.02 -0.04 7.59 7.39 2dkpA14 TRP 110 HZ2 -0.17 0.16 0.01 -0.04 7.44 7.40 2dkpA14 TRP 110 HZ3 -0.14 -0.00 -0.09 -0.04 7.13 6.86 2dkpA14 TRP 110 HH2 -0.16 -0.06 -0.19 -0.04 7.19 6.73 2dkpA14 MET 111 H 0.02 0.73 0.01 -0.55 8.47 8.69 2dkpA14 MET 111 HA -0.21 -0.02 0.32 -0.75 4.52 3.85 2dkpA14 MET 111 HB2 -0.14 0.03 0.12 -0.04 2.15 2.12 2dkpA14 MET 111 HB3 -0.19 0.01 -0.08 -0.04 2.03 1.73 2dkpA14 MET 111 HG2 -0.81 0.05 0.00 -0.04 2.63 1.83 2dkpA14 MET 111 HG3 -0.40 -0.03 -0.11 -0.04 2.56 1.99 2dkpA14 MET 111 HE3 -0.20 0.00 -0.16 -0.04 2.10 1.71 2dkpA14 LYS 112 H -0.04 0.48 -0.08 -0.55 8.42 8.21 2dkpA14 LYS 112 HA -0.04 -0.02 0.29 -0.75 4.32 3.80 2dkpA14 LYS 112 HB2 -0.04 0.13 0.09 -0.04 1.87 2.00 2dkpA14 LYS 112 HB3 -0.04 -0.04 -0.03 -0.04 1.79 1.64 2dkpA14 LYS 112 HG2 -0.03 -0.04 0.15 -0.04 1.46 1.49 2dkpA14 LYS 112 HG3 -0.03 -0.08 -0.02 -0.04 1.46 1.28 2dkpA14 LYS 112 HD2 -0.03 0.02 0.03 -0.04 1.69 1.66 2dkpA14 LYS 112 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 2dkpA14 LYS 112 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2dkpA14 LYS 112 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2dkpA14 ALA 113 H -0.01 0.20 -0.79 -0.55 8.40 7.25 2dkpA14 ALA 113 HA -0.01 0.09 0.59 -0.75 4.34 4.25 2dkpA14 ALA 113 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2dkpA14 MET 114 H 0.09 0.69 0.18 -0.55 8.47 8.89 2dkpA14 MET 114 HA 0.03 -0.04 0.31 -0.75 4.52 4.06 2dkpA14 MET 114 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 2dkpA14 MET 114 HB3 -0.01 -0.04 -0.08 -0.04 2.03 1.86 2dkpA14 MET 114 HG2 -0.01 -0.05 -0.01 -0.04 2.63 2.52 2dkpA14 MET 114 HG3 0.20 0.19 -0.02 -0.04 2.56 2.89 2dkpA14 MET 114 HE3 -0.62 -0.01 -0.11 -0.04 2.10 1.32 2dkpA14 LEU 115 H -0.03 0.62 -0.20 -0.55 8.37 8.22 2dkpA14 LEU 115 HA -0.01 -0.04 0.37 -0.75 4.35 3.92 2dkpA14 LEU 115 HB2 -0.04 0.20 -0.05 -0.04 1.64 1.72 2dkpA14 LEU 115 HB3 -0.02 0.01 -0.08 -0.04 1.64 1.50 2dkpA14 LEU 115 HG -0.05 -0.02 -0.06 -0.04 1.64 1.47 2dkpA14 LEU 115 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 2dkpA14 LEU 115 HD23 -0.10 0.04 -0.04 -0.04 0.89 0.74 2dkpA14 ASP 116 H -0.01 0.42 -0.31 -0.55 8.40 7.96 2dkpA14 ASP 116 HA -0.01 -0.02 0.38 -0.75 4.63 4.23 2dkpA14 ASP 116 HB2 -0.01 0.17 0.29 -0.04 2.71 3.12 2dkpA14 ASP 116 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 2dkpA14 ALA 117 H 0.01 0.46 -0.41 -0.55 8.40 7.91 2dkpA14 ALA 117 HA 0.01 0.09 0.72 -0.75 4.34 4.40 2dkpA14 ALA 117 HB3 0.01 -0.07 -0.03 -0.04 1.41 1.28 2dkpA14 ALA 118 H 0.01 0.61 0.10 -0.55 8.40 8.57 2dkpA14 ALA 118 HA 0.03 0.09 0.04 -0.75 4.34 3.75 2dkpA14 ALA 118 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 2dkpA14 LEU 119 H 0.00 0.56 0.03 -0.55 8.37 8.42 2dkpA14 LEU 119 HA -0.00 -0.06 0.30 -0.75 4.35 3.84 2dkpA14 LEU 119 HB2 -0.00 -0.11 0.05 -0.04 1.64 1.54 2dkpA14 LEU 119 HB3 -0.00 0.14 0.11 -0.04 1.64 1.84 2dkpA14 LEU 119 HG -0.00 0.04 -0.21 -0.04 1.64 1.43 2dkpA14 LEU 119 HD13 -0.00 -0.05 -0.22 -0.04 0.93 0.61 2dkpA14 LEU 119 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 2dkpA14 VAL 120 H 0.00 0.12 -1.03 -0.55 8.24 6.78 2dkpA14 VAL 120 HA -0.00 -0.13 0.35 -0.75 4.13 3.59 2dkpA14 VAL 120 HB -0.00 0.12 0.21 -0.04 2.12 2.40 2dkpA14 VAL 120 HG13 -0.00 -0.08 -0.02 -0.04 0.97 0.83 2dkpA14 VAL 120 HG23 0.00 -0.03 0.14 -0.04 0.95 1.01 2dkpA14 GLN 121 H -0.01 0.06 0.15 -0.55 8.47 8.13 2dkpA14 GLN 121 HA -0.02 0.29 0.92 -0.75 4.36 4.79 2dkpA14 GLN 121 HB2 -0.01 -0.05 0.23 -0.04 2.15 2.27 2dkpA14 GLN 121 HB3 -0.01 -0.04 0.26 -0.04 2.02 2.19 2dkpA14 GLN 121 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 2dkpA14 GLN 121 HG3 -0.01 -0.09 0.07 -0.04 2.39 2.33 2dkpA14 GLN 121 HE21 -0.01 0.08 0.06 -0.04 6.97 7.06 2dkpA14 GLN 121 HE22 -0.01 -0.11 0.00 -0.04 7.69 7.54 2dkpA14 THR 122 H -0.01 0.33 -0.46 -0.55 8.28 7.59 2dkpA14 THR 122 HA -0.01 0.15 0.60 -0.75 4.39 4.37 2dkpA14 THR 122 HB -0.01 -0.04 0.03 -0.04 4.32 4.27 2dkpA14 THR 122 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.09 2dkpA14 SER 123 H -0.03 0.11 -0.79 -0.55 8.46 7.21 2dkpA14 SER 123 HA -0.05 0.02 0.37 -0.75 4.49 4.08 2dkpA14 SER 123 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 2dkpA14 SER 123 HB3 -0.04 -0.05 -0.06 -0.04 3.93 3.74 2dkpA14 GLY 124 H -0.04 0.14 0.05 -0.55 8.43 8.03 2dkpA14 GLY 124 HA2 -0.02 0.18 0.83 -0.51 4.01 4.49 2dkpA14 GLY 124 HA3 -0.02 0.06 0.28 -0.51 4.01 3.83 2dkpA14 PRO 125 HA -0.02 0.05 0.32 -0.51 4.44 4.28 2dkpA14 PRO 125 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 2dkpA14 PRO 125 HB3 -0.02 0.02 0.07 -0.04 2.02 2.06 2dkpA14 PRO 125 HG2 -0.01 0.04 0.04 -0.04 2.03 2.06 2dkpA14 PRO 125 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2dkpA14 PRO 125 HD2 -0.02 0.13 0.14 -0.04 3.68 3.90 2dkpA14 PRO 125 HD3 -0.02 0.16 -0.14 -0.04 3.65 3.60 2dkpA14 SER 126 H -0.01 0.06 -0.49 -0.55 8.46 7.48 2dkpA14 SER 126 HA -0.01 0.05 0.47 -0.75 4.49 4.25 2dkpA14 SER 126 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 2dkpA14 SER 126 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 2dkpA14 SER 127 H -0.01 0.33 0.24 -0.55 8.46 8.48 2dkpA14 SER 127 HA -0.00 0.13 0.69 -0.75 4.49 4.55 2dkpA14 SER 127 HB2 -0.00 0.06 0.07 -0.04 3.95 4.03 2dkpA14 SER 127 HB3 -0.00 -0.02 0.24 -0.04 3.93 4.11 2dkpA14 GLY 128 H 0.00 0.35 0.06 -0.55 8.43 8.29 2dkpA14 GLY 128 HA2 0.00 0.04 0.17 -0.51 4.01 3.71 2dkpA14 GLY 128 HA3 0.00 0.24 0.74 -0.51 4.01 4.48