============================================================================= 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 4.784 3.965 7.261 -99.200 -91.000 TRP6 26 1.020 4.620 6.012 6.100 -99.200 -91.000 TYR 28 0.840 10.869 0.482 2.682 -99.200 -91.000 TRP 38 1.040 14.669 -0.656 -3.378 -99.200 -91.000 TRP6 38 1.020 13.053 -2.111 -4.295 -99.200 -91.000 TRP 42 1.040 -0.410 4.542 5.518 -99.200 -91.000 TRP6 42 1.020 0.588 2.963 6.959 -99.200 -91.000 PHE 43 1.000 2.336 1.758 -1.644 -99.200 -91.000 PHE 51 1.000 -7.481 2.168 -3.279 -99.200 -91.000 TYR 52 0.840 0.056 5.595 -4.212 -99.200 -91.000 TYR 53 0.840 -4.508 6.923 1.566 -99.200 -91.000 PHE 70 1.000 0.842 -3.201 -11.278 -99.200 -91.000 HIS 80 0.900 20.183 -5.102 -15.713 -99.200 -91.000 TYR 85 0.840 15.111 -11.208 3.348 -99.200 -91.000 PHE 87 1.000 6.698 -8.212 -2.871 -99.200 -91.000 HIS 91 0.900 -1.352 -2.971 -15.398 -99.200 -91.000 TYR 97 0.840 4.259 0.275 -10.779 -99.200 -91.000 TYR 98 0.840 11.285 -4.454 -10.564 -99.200 -91.000 PHE 99 1.000 5.299 -2.628 -5.473 -99.200 -91.000 TRP 110 1.040 3.056 -5.046 2.292 -99.200 -91.000 TRP6 110 1.020 1.062 -3.897 1.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkpA13 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2dkpA13 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 2dkpA13 SER 2 H -0.00 0.16 0.05 -0.55 8.46 8.12 2dkpA13 SER 2 HA 0.00 0.08 0.68 -0.75 4.49 4.49 2dkpA13 SER 2 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 2dkpA13 SER 2 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2dkpA13 SER 3 H 0.00 0.13 0.12 -0.55 8.46 8.16 2dkpA13 SER 3 HA 0.00 0.14 0.75 -0.75 4.49 4.63 2dkpA13 SER 3 HB2 0.00 -0.00 0.10 -0.04 3.95 4.00 2dkpA13 SER 3 HB3 0.00 0.08 0.14 -0.04 3.93 4.10 2dkpA13 GLY 4 H 0.00 0.11 0.16 -0.55 8.43 8.15 2dkpA13 GLY 4 HA2 0.00 0.24 0.89 -0.51 4.01 4.63 2dkpA13 GLY 4 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 2dkpA13 SER 5 H 0.00 0.25 0.17 -0.55 8.46 8.34 2dkpA13 SER 5 HA 0.00 0.11 0.68 -0.75 4.49 4.52 2dkpA13 SER 5 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 2dkpA13 SER 5 HB3 0.00 0.00 0.03 -0.04 3.93 3.93 2dkpA13 SER 6 H 0.00 0.29 0.20 -0.55 8.46 8.40 2dkpA13 SER 6 HA 0.00 0.06 0.46 -0.75 4.49 4.26 2dkpA13 SER 6 HB2 0.00 0.13 -0.19 -0.04 3.95 3.86 2dkpA13 SER 6 HB3 0.00 -0.01 -0.09 -0.04 3.93 3.79 2dkpA13 GLY 7 H 0.00 0.15 0.11 -0.55 8.43 8.14 2dkpA13 GLY 7 HA2 0.00 0.21 0.75 -0.51 4.01 4.45 2dkpA13 GLY 7 HA3 0.00 0.01 0.33 -0.51 4.01 3.83 2dkpA13 LYS 8 H 0.00 0.23 0.08 -0.55 8.42 8.18 2dkpA13 LYS 8 HA 0.00 0.10 0.75 -0.75 4.32 4.42 2dkpA13 LYS 8 HB2 0.00 0.04 -0.22 -0.04 1.87 1.64 2dkpA13 LYS 8 HB3 0.00 -0.02 0.02 -0.04 1.79 1.76 2dkpA13 LYS 8 HG2 0.00 0.11 -0.17 -0.04 1.46 1.36 2dkpA13 LYS 8 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2dkpA13 LYS 8 HD2 0.00 -0.03 -0.11 -0.04 1.69 1.51 2dkpA13 LYS 8 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2dkpA13 LYS 8 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2dkpA13 LYS 8 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2dkpA13 ARG 9 H 0.00 0.14 0.09 -0.55 8.46 8.14 2dkpA13 ARG 9 HA 0.01 0.07 0.54 -0.75 4.34 4.20 2dkpA13 ARG 9 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 2dkpA13 ARG 9 HB3 0.00 -0.01 0.13 -0.04 1.80 1.89 2dkpA13 ARG 9 HG2 0.01 0.10 -0.08 -0.04 1.67 1.66 2dkpA13 ARG 9 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 2dkpA13 ARG 9 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2dkpA13 ARG 9 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2dkpA13 SER 10 H 0.01 0.24 0.28 -0.55 8.46 8.44 2dkpA13 SER 10 HA 0.01 0.14 0.84 -0.75 4.49 4.73 2dkpA13 SER 10 HB2 0.01 0.09 -0.03 -0.04 3.95 3.97 2dkpA13 SER 10 HB3 0.01 -0.15 0.04 -0.04 3.93 3.79 2dkpA13 ASN 11 H 0.01 0.05 0.15 -0.55 8.53 8.19 2dkpA13 ASN 11 HA 0.01 0.14 0.60 -0.75 4.76 4.76 2dkpA13 ASN 11 HB2 0.01 -0.08 0.20 -0.04 2.88 2.96 2dkpA13 ASN 11 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 2dkpA13 ASN 11 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2dkpA13 ASN 11 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2dkpA13 SER 12 H 0.01 -0.05 0.07 -0.55 8.46 7.94 2dkpA13 SER 12 HA 0.02 0.08 0.36 -0.75 4.49 4.19 2dkpA13 SER 12 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2dkpA13 SER 12 HB3 0.01 -0.00 -0.04 -0.04 3.93 3.86 2dkpA13 ILE 13 H 0.03 0.09 0.15 -0.55 8.25 7.98 2dkpA13 ILE 13 HA 0.05 0.24 0.89 -0.75 4.18 4.61 2dkpA13 ILE 13 HB 0.13 -0.09 0.05 -0.04 1.89 1.94 2dkpA13 ILE 13 HG12 0.05 0.10 -0.06 -0.04 1.49 1.54 2dkpA13 ILE 13 HG13 0.04 -0.06 -0.16 -0.04 1.21 0.99 2dkpA13 ILE 13 HG23 0.20 0.03 -0.10 -0.04 0.93 1.01 2dkpA13 ILE 13 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.80 2dkpA13 LYS 14 H 0.04 0.24 0.12 -0.55 8.42 8.26 2dkpA13 LYS 14 HA -0.05 0.13 0.94 -0.75 4.32 4.58 2dkpA13 LYS 14 HB2 -0.01 -0.01 -0.07 -0.04 1.87 1.75 2dkpA13 LYS 14 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2dkpA13 LYS 14 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 2dkpA13 LYS 14 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2dkpA13 LYS 14 HD2 -0.04 -0.04 -0.33 -0.04 1.69 1.24 2dkpA13 LYS 14 HD3 -0.08 -0.16 0.12 -0.04 1.68 1.52 2dkpA13 LYS 14 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.85 2dkpA13 LYS 14 HE3 -0.04 0.07 0.08 -0.04 2.99 3.06 2dkpA13 ARG 15 H -0.19 0.11 0.12 -0.55 8.46 7.95 2dkpA13 ARG 15 HA -0.31 0.17 0.61 -0.75 4.34 4.06 2dkpA13 ARG 15 HB2 -1.26 0.03 -0.06 -0.04 1.90 0.57 2dkpA13 ARG 15 HB3 -0.35 -0.03 0.04 -0.04 1.80 1.42 2dkpA13 ARG 15 HG2 -0.18 -0.02 -0.46 -0.04 1.67 0.97 2dkpA13 ARG 15 HG3 -0.31 -0.04 -0.16 -0.04 1.67 1.12 2dkpA13 ARG 15 HD2 -0.50 0.00 -0.15 -0.04 3.22 2.53 2dkpA13 ARG 15 HD3 -0.12 -0.02 -0.14 -0.04 3.22 2.90 2dkpA13 ASN 16 H -0.08 0.19 -0.00 -0.55 8.53 8.09 2dkpA13 ASN 16 HA -0.04 0.24 0.92 -0.75 4.76 5.13 2dkpA13 ASN 16 HB2 0.00 0.09 -0.02 -0.04 2.88 2.91 2dkpA13 ASN 16 HB3 0.01 -0.05 0.17 -0.04 2.79 2.88 2dkpA13 ASN 16 HD21 0.01 -0.10 0.01 -0.04 7.03 6.90 2dkpA13 ASN 16 HD22 0.00 0.06 -0.02 -0.04 7.74 7.74 2dkpA13 PRO 17 HA -0.02 0.07 0.25 -0.51 4.44 4.22 2dkpA13 PRO 17 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.23 2dkpA13 PRO 17 HB3 -0.02 0.06 0.02 -0.04 2.02 2.04 2dkpA13 PRO 17 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 2dkpA13 PRO 17 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 2dkpA13 PRO 17 HD2 -0.03 0.10 0.20 -0.04 3.68 3.90 2dkpA13 PRO 17 HD3 -0.06 0.25 -0.19 -0.04 3.65 3.60 2dkpA13 ASN 18 H -0.01 0.06 -0.25 -0.55 8.53 7.78 2dkpA13 ASN 18 HA -0.00 0.04 0.28 -0.75 4.76 4.33 2dkpA13 ASN 18 HB2 -0.00 -0.06 0.02 -0.04 2.88 2.80 2dkpA13 ASN 18 HB3 0.00 0.04 -0.07 -0.04 2.79 2.72 2dkpA13 ASN 18 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2dkpA13 ASN 18 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72 2dkpA13 ALA 19 H 0.01 0.02 -0.32 -0.55 8.40 7.56 2dkpA13 ALA 19 HA 0.02 0.00 0.32 -0.75 4.34 3.93 2dkpA13 ALA 19 HB3 0.03 -0.05 0.11 -0.04 1.41 1.46 2dkpA13 PRO 20 HA 0.01 0.03 0.44 -0.51 4.44 4.41 2dkpA13 PRO 20 HB2 0.00 -0.04 0.16 -0.04 2.28 2.36 2dkpA13 PRO 20 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2dkpA13 PRO 20 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 2dkpA13 PRO 20 HG3 0.00 0.05 0.14 -0.04 2.03 2.18 2dkpA13 PRO 20 HD2 0.01 -0.03 0.18 -0.04 3.68 3.81 2dkpA13 PRO 20 HD3 0.01 0.19 0.08 -0.04 3.65 3.88 2dkpA13 VAL 21 H 0.01 0.12 0.25 -0.55 8.24 8.08 2dkpA13 VAL 21 HA 0.03 0.00 0.53 -0.75 4.13 3.94 2dkpA13 VAL 21 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 2dkpA13 VAL 21 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 2dkpA13 VAL 21 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 2dkpA13 VAL 22 H 0.00 0.55 0.43 -0.55 8.24 8.67 2dkpA13 VAL 22 HA -0.04 0.09 0.53 -0.75 4.13 3.96 2dkpA13 VAL 22 HB -0.05 -0.03 0.21 -0.04 2.12 2.20 2dkpA13 VAL 22 HG13 -0.07 -0.02 -0.06 -0.04 0.97 0.77 2dkpA13 VAL 22 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2dkpA13 ARG 23 H -0.11 0.21 0.13 -0.55 8.46 8.13 2dkpA13 ARG 23 HA -0.15 0.08 0.39 -0.75 4.34 3.91 2dkpA13 ARG 23 HB2 -0.25 0.19 -0.37 -0.04 1.90 1.43 2dkpA13 ARG 23 HB3 -0.58 -0.07 -0.13 -0.04 1.80 0.98 2dkpA13 ARG 23 HG2 -0.29 -0.01 -0.06 -0.04 1.67 1.27 2dkpA13 ARG 23 HG3 -0.18 0.08 0.08 -0.04 1.67 1.62 2dkpA13 ARG 23 HD2 -0.22 -0.02 -0.06 -0.04 3.22 2.88 2dkpA13 ARG 23 HD3 -0.34 0.01 -0.13 -0.04 3.22 2.72 2dkpA13 ARG 24 H -0.14 0.24 0.13 -0.55 8.46 8.14 2dkpA13 ARG 24 HA -0.30 0.12 1.04 -0.75 4.34 4.45 2dkpA13 ARG 24 HB2 -0.46 0.16 0.12 -0.04 1.90 1.68 2dkpA13 ARG 24 HB3 -0.08 -0.06 0.04 -0.04 1.80 1.65 2dkpA13 ARG 24 HG2 0.05 -0.05 0.10 -0.04 1.67 1.73 2dkpA13 ARG 24 HG3 0.31 -0.01 0.09 -0.04 1.67 2.02 2dkpA13 ARG 24 HD2 0.40 0.04 -0.03 -0.04 3.22 3.60 2dkpA13 ARG 24 HD3 0.14 0.01 -0.03 -0.04 3.22 3.30 2dkpA13 GLY 25 H -0.28 0.33 0.16 -0.55 8.43 8.09 2dkpA13 GLY 25 HA2 0.05 0.09 0.63 -0.51 4.01 4.26 2dkpA13 GLY 25 HA3 0.07 0.04 0.25 -0.51 4.01 3.85 2dkpA13 TRP 26 H 0.68 0.13 0.15 -0.55 7.97 8.38 2dkpA13 TRP 26 HA 0.34 0.09 0.58 -0.75 4.62 4.87 2dkpA13 TRP 26 HB2 0.18 -0.03 0.22 -0.04 3.23 3.56 2dkpA13 TRP 26 HB3 0.09 0.05 0.03 -0.04 3.23 3.36 2dkpA13 TRP 26 HD1 0.41 0.00 0.10 -0.04 7.22 7.69 2dkpA13 TRP 26 HE1 -0.18 0.02 0.03 -0.04 10.20 10.03 2dkpA13 TRP 26 HE3 0.27 0.10 -0.41 -0.04 7.59 7.51 2dkpA13 TRP 26 HZ2 -0.19 -0.08 0.08 -0.04 7.44 7.20 2dkpA13 TRP 26 HZ3 0.21 0.11 -0.07 -0.04 7.13 7.34 2dkpA13 TRP 26 HH2 0.07 -0.03 0.14 -0.04 7.19 7.33 2dkpA13 LEU 27 H 0.24 0.22 0.48 -0.55 8.37 8.76 2dkpA13 LEU 27 HA -0.12 0.12 0.88 -0.75 4.35 4.47 2dkpA13 LEU 27 HB2 -0.56 0.01 0.05 -0.04 1.64 1.11 2dkpA13 LEU 27 HB3 -0.89 -0.02 0.05 -0.04 1.64 0.74 2dkpA13 LEU 27 HG -0.41 0.17 -0.04 -0.04 1.64 1.31 2dkpA13 LEU 27 HD13 -0.52 0.02 -0.00 -0.04 0.93 0.38 2dkpA13 LEU 27 HD23 -1.71 -0.02 -0.09 -0.04 0.89 -0.97 2dkpA13 TYR 28 H -0.05 0.24 0.28 -0.55 8.29 8.21 2dkpA13 TYR 28 HA 0.18 0.34 0.94 -0.75 4.56 5.26 2dkpA13 TYR 28 HB2 -0.06 -0.09 0.18 -0.04 3.06 3.05 2dkpA13 TYR 28 HB3 0.21 0.02 0.03 -0.04 2.98 3.20 2dkpA13 TYR 28 HD2 0.04 0.25 -0.08 -0.04 7.15 7.32 2dkpA13 TYR 28 HE2 0.06 -0.08 -0.08 -0.04 6.85 6.71 2dkpA13 LYS 29 H 0.26 0.33 0.28 -0.55 8.42 8.73 2dkpA13 LYS 29 HA -0.21 0.36 1.11 -0.75 4.32 4.82 2dkpA13 LYS 29 HB2 0.09 -0.01 -0.15 -0.04 1.87 1.76 2dkpA13 LYS 29 HB3 0.03 -0.06 -0.03 -0.04 1.79 1.70 2dkpA13 LYS 29 HG2 -0.26 0.16 -0.05 -0.04 1.46 1.28 2dkpA13 LYS 29 HG3 -0.64 -0.02 0.15 -0.04 1.46 0.91 2dkpA13 LYS 29 HD2 0.29 -0.01 -0.06 -0.04 1.69 1.87 2dkpA13 LYS 29 HD3 0.38 -0.03 -0.12 -0.04 1.68 1.88 2dkpA13 LYS 29 HE2 0.08 -0.01 -0.13 -0.04 2.99 2.89 2dkpA13 LYS 29 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.79 2dkpA13 GLN 30 H -0.46 0.27 0.33 -0.55 8.47 8.06 2dkpA13 GLN 30 HA -0.48 0.38 1.03 -0.75 4.36 4.54 2dkpA13 GLN 30 HB2 -1.22 -0.05 -0.04 -0.04 2.15 0.80 2dkpA13 GLN 30 HB3 -0.52 -0.05 0.07 -0.04 2.02 1.47 2dkpA13 GLN 30 HG2 -0.58 0.19 0.03 -0.04 2.40 2.00 2dkpA13 GLN 30 HG3 -0.90 0.19 -0.14 -0.04 2.39 1.50 2dkpA13 GLN 30 HE21 -1.12 0.30 -0.18 -0.04 6.97 5.93 2dkpA13 GLN 30 HE22 -0.70 -0.12 -0.05 -0.04 7.69 6.77 2dkpA13 ASP 31 H -0.36 0.21 0.21 -0.55 8.40 7.91 2dkpA13 ASP 31 HA -0.25 0.12 0.63 -0.75 4.63 4.38 2dkpA13 ASP 31 HB2 -0.18 -0.01 0.13 -0.04 2.71 2.61 2dkpA13 ASP 31 HB3 -0.19 0.17 0.09 -0.04 2.70 2.73 2dkpA13 SER 32 H -0.17 0.13 0.07 -0.55 8.46 7.94 2dkpA13 SER 32 HA -0.16 0.25 0.85 -0.75 4.49 4.67 2dkpA13 SER 32 HB2 -0.11 -0.03 0.12 -0.04 3.95 3.90 2dkpA13 SER 32 HB3 -0.07 -0.01 0.18 -0.04 3.93 3.99 2dkpA13 THR 33 H -0.14 0.28 -0.33 -0.55 8.28 7.53 2dkpA13 THR 33 HA -0.08 0.06 0.39 -0.75 4.39 4.01 2dkpA13 THR 33 HB -0.06 0.18 0.13 -0.04 4.32 4.53 2dkpA13 THR 33 HG23 -0.07 -0.07 -0.25 -0.04 1.22 0.79 2dkpA13 GLY 34 H -0.07 0.12 0.08 -0.55 8.43 8.01 2dkpA13 GLY 34 HA2 -0.06 0.03 0.32 -0.51 4.01 3.79 2dkpA13 GLY 34 HA3 -0.06 -0.01 0.40 -0.51 4.01 3.83 2dkpA13 MET 35 H -0.07 0.06 0.21 -0.55 8.47 8.13 2dkpA13 MET 35 HA -0.10 0.05 0.49 -0.75 4.52 4.21 2dkpA13 MET 35 HB2 -0.07 0.00 0.18 -0.04 2.15 2.22 2dkpA13 MET 35 HB3 -0.09 -0.02 -0.03 -0.04 2.03 1.85 2dkpA13 MET 35 HG2 -0.05 0.02 0.02 -0.04 2.63 2.57 2dkpA13 MET 35 HG3 -0.06 0.03 0.03 -0.04 2.56 2.52 2dkpA13 MET 35 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 2dkpA13 LYS 36 H -0.16 0.14 0.10 -0.55 8.42 7.94 2dkpA13 LYS 36 HA -0.31 0.18 0.78 -0.75 4.32 4.21 2dkpA13 LYS 36 HB2 -0.24 -0.03 0.17 -0.04 1.87 1.73 2dkpA13 LYS 36 HB3 -0.46 -0.01 0.18 -0.04 1.79 1.46 2dkpA13 LYS 36 HG2 -0.34 -0.04 -0.02 -0.04 1.46 1.02 2dkpA13 LYS 36 HG3 -0.35 0.18 -0.03 -0.04 1.46 1.22 2dkpA13 LYS 36 HD2 -0.19 0.06 -0.57 -0.04 1.69 0.96 2dkpA13 LYS 36 HD3 -0.17 -0.03 -0.04 -0.04 1.68 1.39 2dkpA13 LYS 36 HE2 -0.19 0.03 -0.16 -0.04 2.99 2.63 2dkpA13 LYS 36 HE3 -0.14 -0.05 -0.25 -0.04 2.99 2.51 2dkpA13 LEU 37 H -0.25 0.26 -0.22 -0.55 8.37 7.62 2dkpA13 LEU 37 HA -0.30 0.16 0.68 -0.75 4.35 4.14 2dkpA13 LEU 37 HB2 -0.10 0.03 -0.05 -0.04 1.64 1.47 2dkpA13 LEU 37 HB3 -0.04 -0.02 0.11 -0.04 1.64 1.65 2dkpA13 LEU 37 HG -0.12 -0.12 -0.21 -0.04 1.64 1.15 2dkpA13 LEU 37 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.83 2dkpA13 LEU 37 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 2dkpA13 TRP 38 H 0.09 0.12 0.12 -0.55 7.97 7.76 2dkpA13 TRP 38 HA -0.06 0.35 0.91 -0.75 4.62 5.07 2dkpA13 TRP 38 HB2 -0.13 -0.04 0.08 -0.04 3.23 3.10 2dkpA13 TRP 38 HB3 -0.03 0.02 -0.05 -0.04 3.23 3.13 2dkpA13 TRP 38 HD1 -0.10 -0.04 -0.01 -0.04 7.22 7.03 2dkpA13 TRP 38 HE1 -0.08 -0.02 -0.08 -0.04 10.20 9.98 2dkpA13 TRP 38 HE3 -0.08 0.02 -0.44 -0.04 7.59 7.05 2dkpA13 TRP 38 HZ2 -0.05 -0.04 -0.16 -0.04 7.44 7.14 2dkpA13 TRP 38 HZ3 -0.18 0.04 -0.97 -0.04 7.13 5.97 2dkpA13 TRP 38 HH2 0.01 0.01 -0.28 -0.04 7.19 6.89 2dkpA13 LYS 39 H 0.16 0.80 0.35 -0.55 8.42 9.18 2dkpA13 LYS 39 HA 0.15 0.13 0.77 -0.75 4.32 4.62 2dkpA13 LYS 39 HB2 0.07 0.09 0.07 -0.04 1.87 2.06 2dkpA13 LYS 39 HB3 0.12 0.02 -0.01 -0.04 1.79 1.89 2dkpA13 LYS 39 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 2dkpA13 LYS 39 HG3 0.05 0.00 -0.02 -0.04 1.46 1.45 2dkpA13 LYS 39 HD2 -0.05 0.08 -0.10 -0.04 1.69 1.58 2dkpA13 LYS 39 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 2dkpA13 LYS 39 HE2 -0.01 0.02 -0.29 -0.04 2.99 2.67 2dkpA13 LYS 39 HE3 -0.02 -0.17 -0.76 -0.04 2.99 2.00 2dkpA13 LYS 40 H 0.19 0.17 0.17 -0.55 8.42 8.40 2dkpA13 LYS 40 HA 0.32 0.22 0.95 -0.75 4.32 5.05 2dkpA13 LYS 40 HB2 0.31 0.03 -0.05 -0.04 1.87 2.12 2dkpA13 LYS 40 HB3 0.17 -0.02 0.14 -0.04 1.79 2.04 2dkpA13 LYS 40 HG2 -0.07 -0.03 -0.05 -0.04 1.46 1.27 2dkpA13 LYS 40 HG3 0.29 0.03 -0.34 -0.04 1.46 1.40 2dkpA13 LYS 40 HD2 0.10 0.06 -0.09 -0.04 1.69 1.72 2dkpA13 LYS 40 HD3 0.23 0.00 -0.06 -0.04 1.68 1.81 2dkpA13 LYS 40 HE2 -0.48 -0.01 -0.03 -0.04 2.99 2.43 2dkpA13 LYS 40 HE3 -0.49 -0.05 -0.06 -0.04 2.99 2.35 2dkpA13 ARG 41 H 0.45 0.42 0.18 -0.55 8.46 8.95 2dkpA13 ARG 41 HA 0.59 0.13 0.62 -0.75 4.34 4.93 2dkpA13 ARG 41 HB2 0.19 -0.01 -0.38 -0.04 1.90 1.65 2dkpA13 ARG 41 HB3 0.12 0.02 -0.16 -0.04 1.80 1.73 2dkpA13 ARG 41 HG2 -0.08 -0.05 -0.13 -0.04 1.67 1.37 2dkpA13 ARG 41 HG3 0.18 -0.03 0.09 -0.04 1.67 1.87 2dkpA13 ARG 41 HD2 0.12 -0.02 -0.03 -0.04 3.22 3.25 2dkpA13 ARG 41 HD3 0.13 -0.08 -0.08 -0.04 3.22 3.16 2dkpA13 TRP 42 H 0.24 0.31 0.10 -0.55 7.97 8.08 2dkpA13 TRP 42 HA -0.80 0.00 0.59 -0.75 4.62 3.67 2dkpA13 TRP 42 HB2 -1.47 -0.12 -0.09 -0.04 3.23 1.51 2dkpA13 TRP 42 HB3 -0.27 0.07 -0.05 -0.04 3.23 2.94 2dkpA13 TRP 42 HD1 -0.13 -0.03 -0.19 -0.04 7.22 6.83 2dkpA13 TRP 42 HE1 -0.17 0.05 -0.08 -0.04 10.20 9.95 2dkpA13 TRP 42 HE3 -2.83 -0.03 -0.05 -0.04 7.59 4.64 2dkpA13 TRP 42 HZ2 -0.09 0.03 -0.07 -0.04 7.44 7.27 2dkpA13 TRP 42 HZ3 -0.28 -0.18 0.06 -0.04 7.13 6.69 2dkpA13 TRP 42 HH2 -0.04 0.13 -0.09 -0.04 7.19 7.14 2dkpA13 PHE 43 H -0.55 0.17 0.21 -0.55 8.34 7.61 2dkpA13 PHE 43 HA -0.08 0.28 1.02 -0.75 4.62 5.09 2dkpA13 PHE 43 HB2 -0.19 0.06 0.22 -0.04 3.15 3.20 2dkpA13 PHE 43 HB3 -0.15 -0.02 0.06 -0.04 3.06 2.91 2dkpA13 PHE 43 HD2 -0.08 0.04 -0.09 -0.04 7.28 7.10 2dkpA13 PHE 43 HE2 -0.00 0.01 -0.18 -0.04 7.38 7.17 2dkpA13 PHE 43 HZ -0.17 -0.00 -0.18 -0.04 7.32 6.93 2dkpA13 VAL 44 H 0.21 0.29 0.33 -0.55 8.24 8.52 2dkpA13 VAL 44 HA -0.01 0.04 0.81 -0.75 4.13 4.22 2dkpA13 VAL 44 HB 0.24 0.03 0.01 -0.04 2.12 2.37 2dkpA13 VAL 44 HG13 0.11 -0.03 -0.19 -0.04 0.97 0.83 2dkpA13 VAL 44 HG23 -0.12 -0.02 -0.31 -0.04 0.95 0.45 2dkpA13 LEU 45 H 0.06 0.35 0.16 -0.55 8.37 8.39 2dkpA13 LEU 45 HA 0.18 0.37 1.08 -0.75 4.35 5.22 2dkpA13 LEU 45 HB2 0.21 0.06 0.15 -0.04 1.64 2.02 2dkpA13 LEU 45 HB3 -0.00 -0.20 0.32 -0.04 1.64 1.72 2dkpA13 LEU 45 HG 0.18 -0.04 -0.01 -0.04 1.64 1.72 2dkpA13 LEU 45 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 2dkpA13 LEU 45 HD23 0.17 0.05 -0.06 -0.04 0.89 1.01 2dkpA13 SER 46 H 0.19 0.57 0.20 -0.55 8.46 8.87 2dkpA13 SER 46 HA 0.08 0.12 0.79 -0.75 4.49 4.73 2dkpA13 SER 46 HB2 0.11 -0.03 -0.23 -0.04 3.95 3.76 2dkpA13 SER 46 HB3 0.21 -0.03 -0.13 -0.04 3.93 3.94 2dkpA13 ASP 47 H 0.08 0.26 0.04 -0.55 8.40 8.23 2dkpA13 ASP 47 HA 0.07 0.05 0.31 -0.75 4.63 4.30 2dkpA13 ASP 47 HB2 0.10 -0.04 -0.03 -0.04 2.71 2.70 2dkpA13 ASP 47 HB3 0.23 0.13 -0.02 -0.04 2.70 3.00 2dkpA13 LEU 48 H 0.06 0.01 -0.32 -0.55 8.37 7.57 2dkpA13 LEU 48 HA 0.03 -0.02 0.21 -0.75 4.35 3.82 2dkpA13 LEU 48 HB2 0.03 0.15 -0.02 -0.04 1.64 1.76 2dkpA13 LEU 48 HB3 0.02 0.08 0.25 -0.04 1.64 1.95 2dkpA13 LEU 48 HG 0.03 -0.15 -0.17 -0.04 1.64 1.31 2dkpA13 LEU 48 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2dkpA13 LEU 48 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 2dkpA13 CYS 49 H 0.06 0.24 -0.33 -0.55 8.50 7.92 2dkpA13 CYS 49 HA -0.09 0.04 0.88 -0.75 4.58 4.66 2dkpA13 CYS 49 HB2 0.02 0.17 -0.16 -0.04 2.97 2.95 2dkpA13 CYS 49 HB3 -0.17 -0.02 -0.06 -0.04 2.97 2.68 2dkpA13 LEU 50 H -0.37 0.60 0.38 -0.55 8.37 8.43 2dkpA13 LEU 50 HA -0.06 0.26 1.11 -0.75 4.35 4.90 2dkpA13 LEU 50 HB2 -0.09 0.15 0.19 -0.04 1.64 1.84 2dkpA13 LEU 50 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 2dkpA13 LEU 50 HG -0.09 -0.00 -0.17 -0.04 1.64 1.34 2dkpA13 LEU 50 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.45 2dkpA13 LEU 50 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.81 2dkpA13 PHE 51 H 0.09 0.45 0.37 -0.55 8.34 8.70 2dkpA13 PHE 51 HA -0.32 0.15 0.91 -0.75 4.62 4.60 2dkpA13 PHE 51 HB2 0.01 -0.00 -0.00 -0.04 3.15 3.11 2dkpA13 PHE 51 HB3 -0.30 -0.01 -0.05 -0.04 3.06 2.66 2dkpA13 PHE 51 HD2 -0.10 -0.01 -0.11 -0.04 7.28 7.02 2dkpA13 PHE 51 HE2 -0.02 0.05 -0.17 -0.04 7.38 7.20 2dkpA13 PHE 51 HZ -0.01 0.07 -0.18 -0.04 7.32 7.16 2dkpA13 TYR 52 H -0.89 0.29 0.23 -0.55 8.29 7.37 2dkpA13 TYR 52 HA -0.25 0.29 0.99 -0.75 4.56 4.83 2dkpA13 TYR 52 HB2 -0.53 0.02 0.03 -0.04 3.06 2.54 2dkpA13 TYR 52 HB3 -1.51 -0.05 -0.08 -0.04 2.98 1.29 2dkpA13 TYR 52 HD2 -0.30 -0.07 -0.26 -0.04 7.15 6.47 2dkpA13 TYR 52 HE2 -0.01 -0.04 -0.27 -0.04 6.85 6.49 2dkpA13 TYR 53 H 0.31 0.47 0.21 -0.55 8.29 8.73 2dkpA13 TYR 53 HA 0.07 0.10 0.83 -0.75 4.56 4.80 2dkpA13 TYR 53 HB2 0.13 0.05 -0.05 -0.04 3.06 3.15 2dkpA13 TYR 53 HB3 0.06 0.22 -0.07 -0.04 2.98 3.15 2dkpA13 TYR 53 HD2 0.09 0.06 -0.64 -0.04 7.15 6.62 2dkpA13 TYR 53 HE2 -0.00 0.03 -0.33 -0.04 6.85 6.51 2dkpA13 ARG 54 H 0.20 0.32 0.18 -0.55 8.46 8.61 2dkpA13 ARG 54 HA 0.18 0.06 0.40 -0.75 4.34 4.22 2dkpA13 ARG 54 HB2 0.13 -0.08 0.12 -0.04 1.90 2.03 2dkpA13 ARG 54 HB3 0.12 0.02 0.11 -0.04 1.80 2.01 2dkpA13 ARG 54 HG2 0.09 0.01 0.09 -0.04 1.67 1.81 2dkpA13 ARG 54 HG3 0.12 -0.02 0.16 -0.04 1.67 1.89 2dkpA13 ARG 54 HD2 0.11 0.17 0.19 -0.04 3.22 3.65 2dkpA13 ARG 54 HD3 0.16 -0.24 0.22 -0.04 3.22 3.32 2dkpA13 ASP 55 H 0.18 0.07 -0.21 -0.55 8.40 7.88 2dkpA13 ASP 55 HA 0.41 0.23 0.76 -0.75 4.63 5.28 2dkpA13 ASP 55 HB2 0.09 -0.07 0.01 -0.04 2.71 2.70 2dkpA13 ASP 55 HB3 0.23 -0.05 0.18 -0.04 2.70 3.01 2dkpA13 GLU 56 H 0.06 0.22 0.14 -0.55 8.60 8.48 2dkpA13 GLU 56 HA -2.13 0.10 0.33 -0.75 4.29 1.83 2dkpA13 GLU 56 HB2 -0.98 0.08 0.03 -0.04 2.09 1.18 2dkpA13 GLU 56 HB3 -1.09 0.01 0.12 -0.04 1.99 0.99 2dkpA13 GLU 56 HG2 0.00 -0.12 0.11 -0.04 2.34 2.29 2dkpA13 GLU 56 HG3 -0.20 0.07 -0.13 -0.04 2.34 2.04 2dkpA13 LYS 57 H -0.13 -0.03 -0.58 -0.55 8.42 7.13 2dkpA13 LYS 57 HA -0.13 0.08 0.25 -0.75 4.32 3.77 2dkpA13 LYS 57 HB2 -0.02 -0.08 -0.06 -0.04 1.87 1.67 2dkpA13 LYS 57 HB3 -0.04 0.06 -0.01 -0.04 1.79 1.76 2dkpA13 LYS 57 HG2 -0.04 -0.10 -0.00 -0.04 1.46 1.28 2dkpA13 LYS 57 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2dkpA13 LYS 57 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 2dkpA13 LYS 57 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.60 2dkpA13 LYS 57 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dkpA13 LYS 57 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dkpA13 GLU 58 H -0.15 0.44 -0.64 -0.55 8.60 7.71 2dkpA13 GLU 58 HA -0.76 -0.00 0.11 -0.75 4.29 2.89 2dkpA13 GLU 58 HB2 -0.24 0.22 -0.23 -0.04 2.09 1.79 2dkpA13 GLU 58 HB3 -0.56 -0.08 0.15 -0.04 1.99 1.45 2dkpA13 GLU 58 HG2 -0.70 -0.06 -0.12 -0.04 2.34 1.41 2dkpA13 GLU 58 HG3 -0.08 0.15 -0.12 -0.04 2.34 2.25 2dkpA13 GLU 59 H 0.02 -0.02 -0.25 -0.55 8.60 7.80 2dkpA13 GLU 59 HA 0.01 0.15 0.68 -0.75 4.29 4.38 2dkpA13 GLU 59 HB2 0.05 -0.07 0.14 -0.04 2.09 2.18 2dkpA13 GLU 59 HB3 0.03 0.03 0.01 -0.04 1.99 2.02 2dkpA13 GLU 59 HG2 -0.01 -0.15 -0.25 -0.04 2.34 1.88 2dkpA13 GLU 59 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 2dkpA13 GLY 60 H 0.10 0.22 0.07 -0.55 8.43 8.27 2dkpA13 GLY 60 HA2 0.09 -0.03 0.38 -0.51 4.01 3.95 2dkpA13 GLY 60 HA3 0.08 0.08 0.33 -0.51 4.01 3.99 2dkpA13 ILE 61 H 0.01 0.10 0.10 -0.55 8.25 7.91 2dkpA13 ILE 61 HA -0.45 0.26 0.71 -0.75 4.18 3.94 2dkpA13 ILE 61 HB -0.16 -0.00 0.11 -0.04 1.89 1.79 2dkpA13 ILE 61 HG12 -1.03 0.07 -0.12 -0.04 1.49 0.38 2dkpA13 ILE 61 HG13 -0.03 -0.08 -0.09 -0.04 1.21 0.97 2dkpA13 ILE 61 HG23 -0.39 0.04 -0.10 -0.04 0.93 0.43 2dkpA13 ILE 61 HD13 -0.30 0.00 -0.06 -0.04 0.88 0.48 2dkpA13 LEU 62 H -0.26 0.38 0.27 -0.55 8.37 8.21 2dkpA13 LEU 62 HA -0.01 0.13 0.60 -0.75 4.35 4.33 2dkpA13 LEU 62 HB2 0.25 0.04 -0.06 -0.04 1.64 1.83 2dkpA13 LEU 62 HB3 0.10 0.00 0.11 -0.04 1.64 1.81 2dkpA13 LEU 62 HG 0.09 0.01 0.02 -0.04 1.64 1.73 2dkpA13 LEU 62 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.98 2dkpA13 LEU 62 HD23 0.07 0.02 -0.06 -0.04 0.89 0.88 2dkpA13 GLY 63 H -0.52 0.06 -0.17 -0.55 8.43 7.26 2dkpA13 GLY 63 HA2 -0.09 0.01 0.34 -0.51 4.01 3.76 2dkpA13 GLY 63 HA3 0.02 0.13 0.40 -0.51 4.01 4.05 2dkpA13 SER 64 H -0.05 0.14 0.15 -0.55 8.46 8.16 2dkpA13 SER 64 HA -0.23 0.23 1.00 -0.75 4.49 4.73 2dkpA13 SER 64 HB2 -0.06 0.08 0.02 -0.04 3.95 3.94 2dkpA13 SER 64 HB3 0.33 -0.04 0.01 -0.04 3.93 4.20 2dkpA13 ILE 65 H -0.28 0.67 0.31 -0.55 8.25 8.40 2dkpA13 ILE 65 HA 0.05 0.17 0.92 -0.75 4.18 4.55 2dkpA13 ILE 65 HB 0.08 -0.06 0.02 -0.04 1.89 1.89 2dkpA13 ILE 65 HG12 0.18 0.05 -0.08 -0.04 1.49 1.59 2dkpA13 ILE 65 HG13 0.27 -0.01 -0.57 -0.04 1.21 0.86 2dkpA13 ILE 65 HG23 0.12 0.00 -0.26 -0.04 0.93 0.75 2dkpA13 ILE 65 HD13 0.30 -0.01 -0.16 -0.04 0.88 0.97 2dkpA13 LEU 66 H 0.04 0.19 0.11 -0.55 8.37 8.17 2dkpA13 LEU 66 HA -0.02 0.09 0.78 -0.75 4.35 4.45 2dkpA13 LEU 66 HB2 0.03 -0.02 0.22 -0.04 1.64 1.83 2dkpA13 LEU 66 HB3 0.03 0.04 0.10 -0.04 1.64 1.77 2dkpA13 LEU 66 HG 0.02 0.11 0.09 -0.04 1.64 1.81 2dkpA13 LEU 66 HD13 0.01 0.02 0.08 -0.04 0.93 0.99 2dkpA13 LEU 66 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2dkpA13 LEU 67 H 0.01 0.21 0.33 -0.55 8.37 8.37 2dkpA13 LEU 67 HA 0.19 -0.04 0.41 -0.75 4.35 4.16 2dkpA13 LEU 67 HB2 0.01 0.16 0.06 -0.04 1.64 1.83 2dkpA13 LEU 67 HB3 0.02 0.09 -0.40 -0.04 1.64 1.30 2dkpA13 LEU 67 HG -0.05 -0.05 -0.13 -0.04 1.64 1.37 2dkpA13 LEU 67 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 2dkpA13 LEU 67 HD23 -0.11 -0.02 -0.13 -0.04 0.89 0.60 2dkpA13 PRO 68 HA 0.01 0.16 0.58 -0.51 4.44 4.68 2dkpA13 PRO 68 HB2 -0.00 0.07 0.02 -0.04 2.28 2.33 2dkpA13 PRO 68 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2dkpA13 PRO 68 HG2 0.01 -0.09 0.12 -0.04 2.03 2.03 2dkpA13 PRO 68 HG3 0.01 0.09 0.22 -0.04 2.03 2.31 2dkpA13 PRO 68 HD2 0.02 -0.26 0.20 -0.04 3.68 3.60 2dkpA13 PRO 68 HD3 0.01 0.28 0.42 -0.04 3.65 4.33 2dkpA13 SER 69 H 0.02 -0.00 -0.75 -0.55 8.46 7.18 2dkpA13 SER 69 HA -0.18 0.11 0.72 -0.75 4.49 4.38 2dkpA13 SER 69 HB2 0.03 0.06 0.08 -0.04 3.95 4.07 2dkpA13 SER 69 HB3 -0.58 -0.16 0.12 -0.04 3.93 3.27 2dkpA13 PHE 70 H 0.12 0.28 -0.06 -0.55 8.34 8.13 2dkpA13 PHE 70 HA 0.01 0.26 0.69 -0.75 4.62 4.82 2dkpA13 PHE 70 HB2 -0.02 0.04 0.16 -0.04 3.15 3.29 2dkpA13 PHE 70 HB3 -0.00 -0.16 -0.14 -0.04 3.06 2.71 2dkpA13 PHE 70 HD2 -0.01 0.05 -0.42 -0.04 7.28 6.86 2dkpA13 PHE 70 HE2 -0.23 0.06 -0.10 -0.04 7.38 7.06 2dkpA13 PHE 70 HZ -1.13 -0.04 -0.10 -0.04 7.32 6.00 2dkpA13 GLN 71 H 0.24 0.36 0.25 -0.55 8.47 8.77 2dkpA13 GLN 71 HA 0.05 0.23 0.91 -0.75 4.36 4.81 2dkpA13 GLN 71 HB2 0.01 0.11 -0.05 -0.04 2.15 2.18 2dkpA13 GLN 71 HB3 0.05 -0.03 0.16 -0.04 2.02 2.16 2dkpA13 GLN 71 HG2 0.04 -0.13 -0.15 -0.04 2.40 2.13 2dkpA13 GLN 71 HG3 0.03 0.09 -0.30 -0.04 2.39 2.17 2dkpA13 GLN 71 HE21 0.02 0.01 -0.13 -0.04 6.97 6.82 2dkpA13 GLN 71 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.56 2dkpA13 ILE 72 H 0.04 0.24 0.03 -0.55 8.25 8.01 2dkpA13 ILE 72 HA 0.07 0.18 0.64 -0.75 4.18 4.32 2dkpA13 ILE 72 HB -0.03 -0.01 0.06 -0.04 1.89 1.87 2dkpA13 ILE 72 HG12 0.01 0.12 -0.10 -0.04 1.49 1.48 2dkpA13 ILE 72 HG13 -0.04 -0.10 -0.27 -0.04 1.21 0.76 2dkpA13 ILE 72 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2dkpA13 ILE 72 HD13 0.00 0.03 -0.28 -0.04 0.88 0.59 2dkpA13 ALA 73 H 0.08 0.55 0.32 -0.55 8.40 8.80 2dkpA13 ALA 73 HA 0.02 0.05 0.69 -0.75 4.34 4.34 2dkpA13 ALA 73 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 2dkpA13 LEU 74 H 0.03 0.11 0.12 -0.55 8.37 8.08 2dkpA13 LEU 74 HA 0.11 -0.06 0.46 -0.75 4.35 4.11 2dkpA13 LEU 74 HB2 0.03 -0.01 0.17 -0.04 1.64 1.79 2dkpA13 LEU 74 HB3 0.05 0.09 0.06 -0.04 1.64 1.80 2dkpA13 LEU 74 HG 0.00 0.00 0.05 -0.04 1.64 1.66 2dkpA13 LEU 74 HD13 0.03 -0.01 0.03 -0.04 0.93 0.95 2dkpA13 LEU 74 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.86 2dkpA13 LEU 75 H 0.14 0.08 0.27 -0.55 8.37 8.31 2dkpA13 LEU 75 HA 0.12 0.05 0.33 -0.75 4.35 4.09 2dkpA13 LEU 75 HB2 0.12 -0.01 0.02 -0.04 1.64 1.73 2dkpA13 LEU 75 HB3 0.16 0.01 0.10 -0.04 1.64 1.87 2dkpA13 LEU 75 HG 0.19 0.10 0.01 -0.04 1.64 1.89 2dkpA13 LEU 75 HD13 0.22 -0.00 -0.18 -0.04 0.93 0.92 2dkpA13 LEU 75 HD23 0.27 -0.04 -0.22 -0.04 0.89 0.86 2dkpA13 THR 76 H 0.12 0.18 0.20 -0.55 8.28 8.23 2dkpA13 THR 76 HA 0.06 0.15 0.61 -0.75 4.39 4.46 2dkpA13 THR 76 HB 0.06 0.25 -0.14 -0.04 4.32 4.45 2dkpA13 THR 76 HG23 0.07 -0.03 -0.10 -0.04 1.22 1.12 2dkpA13 SER 77 H 0.05 0.16 0.12 -0.55 8.46 8.24 2dkpA13 SER 77 HA 0.04 0.12 0.34 -0.75 4.49 4.24 2dkpA13 SER 77 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 2dkpA13 SER 77 HB3 0.04 -0.07 0.10 -0.04 3.93 3.96 2dkpA13 GLU 78 H 0.06 0.02 -0.18 -0.55 8.60 7.96 2dkpA13 GLU 78 HA 0.10 0.02 0.27 -0.75 4.29 3.92 2dkpA13 GLU 78 HB2 0.08 -0.05 -0.02 -0.04 2.09 2.05 2dkpA13 GLU 78 HB3 0.08 0.03 -0.06 -0.04 1.99 2.00 2dkpA13 GLU 78 HG2 0.05 0.03 -0.01 -0.04 2.34 2.37 2dkpA13 GLU 78 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 2dkpA13 ASP 79 H 0.12 0.16 -0.48 -0.55 8.40 7.65 2dkpA13 ASP 79 HA 0.16 -0.05 0.42 -0.75 4.63 4.40 2dkpA13 ASP 79 HB2 0.16 0.18 0.19 -0.04 2.71 3.21 2dkpA13 ASP 79 HB3 0.24 -0.05 0.04 -0.04 2.70 2.89 2dkpA13 HIS 80 H 0.14 0.10 0.17 -0.55 8.41 8.28 2dkpA13 HIS 80 HA -0.00 0.20 0.55 -0.75 4.63 4.62 2dkpA13 HIS 80 HB2 -0.07 -0.02 0.17 -0.04 3.26 3.30 2dkpA13 HIS 80 HB3 -0.06 -0.05 0.25 -0.04 3.20 3.31 2dkpA13 HIS 80 HD2 0.00 0.39 -0.04 -0.04 6.97 7.28 2dkpA13 HIS 80 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 2dkpA13 ILE 81 H 0.08 0.34 -0.97 -0.55 8.25 7.15 2dkpA13 ILE 81 HA 0.04 0.15 0.93 -0.75 4.18 4.54 2dkpA13 ILE 81 HB 0.14 0.02 0.02 -0.04 1.89 2.04 2dkpA13 ILE 81 HG12 -0.14 0.08 -0.10 -0.04 1.49 1.29 2dkpA13 ILE 81 HG13 -0.15 -0.09 -0.40 -0.04 1.21 0.53 2dkpA13 ILE 81 HG23 0.27 0.00 -0.13 -0.04 0.93 1.03 2dkpA13 ILE 81 HD13 -0.31 0.00 -0.12 -0.04 0.88 0.41 2dkpA13 ASN 82 H 0.05 0.20 0.04 -0.55 8.53 8.27 2dkpA13 ASN 82 HA 0.04 0.20 0.60 -0.75 4.76 4.85 2dkpA13 ASN 82 HB2 0.03 -0.02 0.07 -0.04 2.88 2.91 2dkpA13 ASN 82 HB3 0.02 -0.00 0.16 -0.04 2.79 2.92 2dkpA13 ASN 82 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 2dkpA13 ASN 82 HD22 -0.04 0.02 -0.09 -0.04 7.74 7.59 2dkpA13 ARG 83 H 0.12 0.02 -0.81 -0.55 8.46 7.23 2dkpA13 ARG 83 HA 0.06 0.15 0.64 -0.75 4.34 4.43 2dkpA13 ARG 83 HB2 0.23 -0.02 -0.07 -0.04 1.90 2.00 2dkpA13 ARG 83 HB3 0.03 0.06 0.05 -0.04 1.80 1.89 2dkpA13 ARG 83 HG2 0.15 -0.05 -0.12 -0.04 1.67 1.60 2dkpA13 ARG 83 HG3 0.26 0.03 -0.05 -0.04 1.67 1.87 2dkpA13 ARG 83 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2dkpA13 ARG 83 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.14 2dkpA13 LYS 84 H 0.04 0.17 0.09 -0.55 8.42 8.17 2dkpA13 LYS 84 HA 0.11 0.22 0.76 -0.75 4.32 4.66 2dkpA13 LYS 84 HB2 0.28 0.02 -0.02 -0.04 1.87 2.10 2dkpA13 LYS 84 HB3 0.28 -0.14 0.14 -0.04 1.79 2.02 2dkpA13 LYS 84 HG2 0.09 0.24 -0.28 -0.04 1.46 1.47 2dkpA13 LYS 84 HG3 0.10 0.02 -0.26 -0.04 1.46 1.27 2dkpA13 LYS 84 HD2 0.09 -0.03 -0.00 -0.04 1.69 1.70 2dkpA13 LYS 84 HD3 0.08 0.04 -0.06 -0.04 1.68 1.70 2dkpA13 LYS 84 HE2 0.33 -0.03 -0.03 -0.04 2.99 3.22 2dkpA13 LYS 84 HE3 0.20 -0.02 -0.01 -0.04 2.99 3.12 2dkpA13 TYR 85 H 0.08 0.15 0.11 -0.55 8.29 8.08 2dkpA13 TYR 85 HA 0.07 0.00 0.28 -0.75 4.56 4.15 2dkpA13 TYR 85 HB2 -0.04 0.22 -0.18 -0.04 3.06 3.02 2dkpA13 TYR 85 HB3 0.03 -0.08 -0.06 -0.04 2.98 2.83 2dkpA13 TYR 85 HD2 0.02 -0.18 -0.28 -0.04 7.15 6.66 2dkpA13 TYR 85 HE2 0.01 -0.09 0.05 -0.04 6.85 6.78 2dkpA13 ALA 86 H 0.13 0.12 -0.25 -0.55 8.40 7.86 2dkpA13 ALA 86 HA -0.04 0.13 0.86 -0.75 4.34 4.54 2dkpA13 ALA 86 HB3 -0.10 0.06 -0.21 -0.04 1.41 1.11 2dkpA13 PHE 87 H -0.51 0.81 0.36 -0.55 8.34 8.44 2dkpA13 PHE 87 HA 0.09 0.06 0.87 -0.75 4.62 4.89 2dkpA13 PHE 87 HB2 0.04 0.07 0.01 -0.04 3.15 3.22 2dkpA13 PHE 87 HB3 0.04 -0.02 -0.10 -0.04 3.06 2.94 2dkpA13 PHE 87 HD2 0.03 -0.03 -0.34 -0.04 7.28 6.90 2dkpA13 PHE 87 HE2 -0.11 -0.02 -0.18 -0.04 7.38 7.03 2dkpA13 PHE 87 HZ -0.07 -0.02 -0.15 -0.04 7.32 7.04 2dkpA13 LYS 88 H 0.19 0.38 0.22 -0.55 8.42 8.66 2dkpA13 LYS 88 HA -0.18 0.18 0.98 -0.75 4.32 4.54 2dkpA13 LYS 88 HB2 -0.80 0.15 0.09 -0.04 1.87 1.27 2dkpA13 LYS 88 HB3 -0.47 -0.09 -0.10 -0.04 1.79 1.09 2dkpA13 LYS 88 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 2dkpA13 LYS 88 HG3 -0.04 0.01 -0.17 -0.04 1.46 1.22 2dkpA13 LYS 88 HD2 -0.17 0.03 -0.11 -0.04 1.69 1.40 2dkpA13 LYS 88 HD3 0.02 -0.11 -0.07 -0.04 1.68 1.49 2dkpA13 LYS 88 HE2 0.04 -0.06 -0.10 -0.04 2.99 2.84 2dkpA13 LYS 88 HE3 0.03 0.08 -0.14 -0.04 2.99 2.92 2dkpA13 ALA 89 H -0.06 0.50 0.13 -0.55 8.40 8.43 2dkpA13 ALA 89 HA 0.11 0.45 0.93 -0.75 4.34 5.08 2dkpA13 ALA 89 HB3 -0.06 -0.01 -0.15 -0.04 1.41 1.16 2dkpA13 ALA 90 H 0.15 0.59 0.30 -0.55 8.40 8.89 2dkpA13 ALA 90 HA 0.18 0.09 0.75 -0.75 4.34 4.60 2dkpA13 ALA 90 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 2dkpA13 HIS 91 H 0.15 0.22 0.01 -0.55 8.41 8.25 2dkpA13 HIS 91 HA -0.22 0.40 0.85 -0.75 4.63 4.91 2dkpA13 HIS 91 HB2 -0.95 -0.00 -0.29 -0.04 3.26 1.97 2dkpA13 HIS 91 HB3 -0.24 -0.07 -0.22 -0.04 3.20 2.62 2dkpA13 HIS 91 HD2 -1.68 0.03 -0.29 -0.04 6.97 4.99 2dkpA13 HIS 91 HE1 -0.17 -0.00 -0.02 -0.04 7.75 7.51 2dkpA13 PRO 92 HA -0.04 0.10 0.51 -0.51 4.44 4.50 2dkpA13 PRO 92 HB2 -0.08 0.02 0.01 -0.04 2.28 2.18 2dkpA13 PRO 92 HB3 -0.11 0.03 0.09 -0.04 2.02 1.99 2dkpA13 PRO 92 HG2 -0.35 -0.10 0.16 -0.04 2.03 1.70 2dkpA13 PRO 92 HG3 -0.28 0.11 0.10 -0.04 2.03 1.92 2dkpA13 PRO 92 HD2 -1.75 0.11 0.23 -0.04 3.68 2.24 2dkpA13 PRO 92 HD3 -0.43 0.31 0.21 -0.04 3.65 3.69 2dkpA13 ASN 93 H 0.07 0.18 0.03 -0.55 8.53 8.26 2dkpA13 ASN 93 HA 0.05 0.16 0.65 -0.75 4.76 4.86 2dkpA13 ASN 93 HB2 0.07 -0.01 0.09 -0.04 2.88 3.00 2dkpA13 ASN 93 HB3 0.15 0.01 0.06 -0.04 2.79 2.97 2dkpA13 ASN 93 HD21 0.03 0.01 0.05 -0.04 7.03 7.07 2dkpA13 ASN 93 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 2dkpA13 MET 94 H 0.23 0.20 -0.92 -0.55 8.47 7.44 2dkpA13 MET 94 HA 0.01 0.10 0.54 -0.75 4.52 4.41 2dkpA13 MET 94 HB2 -0.86 -0.05 -0.18 -0.04 2.15 1.01 2dkpA13 MET 94 HB3 -0.07 -0.03 0.08 -0.04 2.03 1.98 2dkpA13 MET 94 HG2 -0.08 -0.00 0.12 -0.04 2.63 2.63 2dkpA13 MET 94 HG3 -0.36 0.06 -0.28 -0.04 2.56 1.94 2dkpA13 MET 94 HE3 -1.15 -0.02 -0.07 -0.04 2.10 0.83 2dkpA13 ARG 95 H 0.18 0.06 0.08 -0.55 8.46 8.23 2dkpA13 ARG 95 HA 0.13 0.21 0.76 -0.75 4.34 4.69 2dkpA13 ARG 95 HB2 0.12 -0.06 0.18 -0.04 1.90 2.09 2dkpA13 ARG 95 HB3 0.09 0.01 0.06 -0.04 1.80 1.92 2dkpA13 ARG 95 HG2 0.39 -0.00 -0.27 -0.04 1.67 1.75 2dkpA13 ARG 95 HG3 0.05 0.04 -0.05 -0.04 1.67 1.68 2dkpA13 ARG 95 HD2 0.14 -0.06 0.07 -0.04 3.22 3.32 2dkpA13 ARG 95 HD3 0.24 -0.01 -0.01 -0.04 3.22 3.40 2dkpA13 THR 96 H 0.17 0.10 0.16 -0.55 8.28 8.17 2dkpA13 THR 96 HA 0.28 0.33 0.89 -0.75 4.39 5.14 2dkpA13 THR 96 HB 0.19 -0.04 0.11 -0.04 4.32 4.54 2dkpA13 THR 96 HG23 -0.12 0.02 -0.16 -0.04 1.22 0.92 2dkpA13 TYR 97 H 0.30 0.66 0.36 -0.55 8.29 9.07 2dkpA13 TYR 97 HA -0.03 0.21 0.73 -0.75 4.56 4.71 2dkpA13 TYR 97 HB2 -0.14 0.01 0.08 -0.04 3.06 2.97 2dkpA13 TYR 97 HB3 -0.52 -0.05 0.06 -0.04 2.98 2.42 2dkpA13 TYR 97 HD2 0.09 -0.05 -0.34 -0.04 7.15 6.81 2dkpA13 TYR 97 HE2 0.12 -0.06 -0.11 -0.04 6.85 6.76 2dkpA13 TYR 98 H -0.49 0.20 0.20 -0.55 8.29 7.65 2dkpA13 TYR 98 HA -0.05 0.24 0.95 -0.75 4.56 4.95 2dkpA13 TYR 98 HB2 -0.48 -0.05 0.02 -0.04 3.06 2.52 2dkpA13 TYR 98 HB3 0.05 0.02 -0.05 -0.04 2.98 2.96 2dkpA13 TYR 98 HD2 -0.05 -0.04 -0.31 -0.04 7.15 6.71 2dkpA13 TYR 98 HE2 0.00 0.01 -0.12 -0.04 6.85 6.70 2dkpA13 PHE 99 H 0.01 0.65 0.28 -0.55 8.34 8.73 2dkpA13 PHE 99 HA 0.16 0.35 0.97 -0.75 4.62 5.34 2dkpA13 PHE 99 HB2 -0.97 -0.11 -0.03 -0.04 3.15 2.01 2dkpA13 PHE 99 HB3 -0.48 0.09 0.09 -0.04 3.06 2.72 2dkpA13 PHE 99 HD2 -0.38 0.06 -0.22 -0.04 7.28 6.70 2dkpA13 PHE 99 HE2 -0.26 -0.01 -0.19 -0.04 7.38 6.88 2dkpA13 PHE 99 HZ -0.13 0.03 -0.13 -0.04 7.32 7.05 2dkpA13 CYS 100 H -0.15 0.32 0.24 -0.55 8.50 8.36 2dkpA13 CYS 100 HA -0.29 0.16 1.10 -0.75 4.58 4.79 2dkpA13 CYS 100 HB2 -0.53 0.21 0.08 -0.04 2.97 2.69 2dkpA13 CYS 100 HB3 -1.42 -0.06 -0.17 -0.04 2.97 1.27 2dkpA13 THR 101 H 0.01 0.66 0.31 -0.55 8.28 8.71 2dkpA13 THR 101 HA 0.24 0.20 0.91 -0.75 4.39 4.98 2dkpA13 THR 101 HB 0.23 -0.27 0.07 -0.04 4.32 4.30 2dkpA13 THR 101 HG23 0.35 0.09 -0.37 -0.04 1.22 1.24 2dkpA13 ASP 102 H 0.18 0.10 0.17 -0.55 8.40 8.30 2dkpA13 ASP 102 HA -0.02 0.17 0.55 -0.75 4.63 4.57 2dkpA13 ASP 102 HB2 0.14 0.03 0.17 -0.04 2.71 3.00 2dkpA13 ASP 102 HB3 0.07 -0.07 0.07 -0.04 2.70 2.73 2dkpA13 THR 103 H 0.12 0.04 0.06 -0.55 8.28 7.95 2dkpA13 THR 103 HA 0.00 0.29 0.66 -0.75 4.39 4.59 2dkpA13 THR 103 HB 0.02 0.21 0.06 -0.04 4.32 4.57 2dkpA13 THR 103 HG23 0.07 -0.05 -0.07 -0.04 1.22 1.13 2dkpA13 GLY 104 H 0.44 0.25 0.14 -0.55 8.43 8.72 2dkpA13 GLY 104 HA2 0.13 0.11 0.35 -0.51 4.01 4.09 2dkpA13 GLY 104 HA3 0.09 0.13 0.34 -0.51 4.01 4.05 2dkpA13 LYS 105 H 0.12 0.08 -0.31 -0.55 8.42 7.75 2dkpA13 LYS 105 HA 0.04 0.14 0.43 -0.75 4.32 4.18 2dkpA13 LYS 105 HB2 0.05 0.08 0.08 -0.04 1.87 2.04 2dkpA13 LYS 105 HB3 0.07 -0.08 0.11 -0.04 1.79 1.84 2dkpA13 LYS 105 HG2 0.02 0.02 -0.07 -0.04 1.46 1.38 2dkpA13 LYS 105 HG3 0.03 0.07 -0.02 -0.04 1.46 1.49 2dkpA13 LYS 105 HD2 0.06 -0.15 -0.04 -0.04 1.69 1.51 2dkpA13 LYS 105 HD3 0.03 -0.04 -0.74 -0.04 1.68 0.89 2dkpA13 LYS 105 HE2 0.01 0.02 -0.07 -0.04 2.99 2.92 2dkpA13 LYS 105 HE3 0.01 0.05 -0.07 -0.04 2.99 2.93 2dkpA13 GLU 106 H 0.11 0.09 -0.05 -0.55 8.60 8.20 2dkpA13 GLU 106 HA 0.08 0.08 0.31 -0.75 4.29 4.01 2dkpA13 GLU 106 HB2 0.17 -0.13 0.17 -0.04 2.09 2.26 2dkpA13 GLU 106 HB3 0.26 0.08 0.07 -0.04 1.99 2.36 2dkpA13 GLU 106 HG2 0.11 0.06 0.08 -0.04 2.34 2.55 2dkpA13 GLU 106 HG3 0.12 -0.02 0.10 -0.04 2.34 2.49 2dkpA13 MET 107 H 0.16 0.11 -1.20 -0.55 8.47 7.00 2dkpA13 MET 107 HA 0.35 0.10 0.60 -0.75 4.52 4.82 2dkpA13 MET 107 HB2 0.30 0.01 -0.10 -0.04 2.15 2.32 2dkpA13 MET 107 HB3 0.14 0.15 0.08 -0.04 2.03 2.36 2dkpA13 MET 107 HG2 -0.01 0.04 -0.27 -0.04 2.63 2.35 2dkpA13 MET 107 HG3 -0.04 -0.06 -0.11 -0.04 2.56 2.31 2dkpA13 MET 107 HE3 -0.02 0.00 -0.08 -0.04 2.10 1.96 2dkpA13 GLU 108 H 0.06 0.52 0.23 -0.55 8.60 8.87 2dkpA13 GLU 108 HA -0.03 0.01 0.42 -0.75 4.29 3.93 2dkpA13 GLU 108 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 2dkpA13 GLU 108 HB3 0.01 0.07 0.20 -0.04 1.99 2.23 2dkpA13 GLU 108 HG2 0.00 0.13 0.15 -0.04 2.34 2.57 2dkpA13 GLU 108 HG3 -0.02 0.02 -0.39 -0.04 2.34 1.90 2dkpA13 LEU 109 H -0.00 0.43 -0.25 -0.55 8.37 8.00 2dkpA13 LEU 109 HA -0.09 0.09 0.37 -0.75 4.35 3.98 2dkpA13 LEU 109 HB2 -0.22 0.02 -0.02 -0.04 1.64 1.37 2dkpA13 LEU 109 HB3 -0.24 0.04 -0.07 -0.04 1.64 1.33 2dkpA13 LEU 109 HG -0.04 0.08 -0.09 -0.04 1.64 1.55 2dkpA13 LEU 109 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2dkpA13 LEU 109 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2dkpA13 TRP 110 H 0.08 0.25 -0.26 -0.55 7.97 7.49 2dkpA13 TRP 110 HA -0.06 0.04 0.34 -0.75 4.62 4.18 2dkpA13 TRP 110 HB2 0.05 0.10 0.15 -0.04 3.23 3.50 2dkpA13 TRP 110 HB3 0.02 -0.02 -0.09 -0.04 3.23 3.11 2dkpA13 TRP 110 HD1 0.06 0.19 0.04 -0.04 7.22 7.47 2dkpA13 TRP 110 HE1 -0.04 -0.01 -0.17 -0.04 10.20 9.94 2dkpA13 TRP 110 HE3 -0.10 -0.06 0.02 -0.04 7.59 7.41 2dkpA13 TRP 110 HZ2 -0.19 0.17 0.04 -0.04 7.44 7.42 2dkpA13 TRP 110 HZ3 -0.09 -0.00 -0.08 -0.04 7.13 6.92 2dkpA13 TRP 110 HH2 -0.12 -0.09 -0.20 -0.04 7.19 6.74 2dkpA13 MET 111 H 0.02 0.69 -0.17 -0.55 8.47 8.47 2dkpA13 MET 111 HA -0.21 -0.03 0.31 -0.75 4.52 3.84 2dkpA13 MET 111 HB2 -0.13 0.08 0.12 -0.04 2.15 2.17 2dkpA13 MET 111 HB3 -0.18 -0.01 -0.08 -0.04 2.03 1.72 2dkpA13 MET 111 HG2 -0.89 -0.06 -0.07 -0.04 2.63 1.57 2dkpA13 MET 111 HG3 -0.49 0.14 -0.05 -0.04 2.56 2.12 2dkpA13 MET 111 HE3 -0.47 -0.01 -0.15 -0.04 2.10 1.43 2dkpA13 LYS 112 H -0.05 0.54 -0.12 -0.55 8.42 8.23 2dkpA13 LYS 112 HA -0.04 -0.03 0.30 -0.75 4.32 3.80 2dkpA13 LYS 112 HB2 -0.05 0.14 0.15 -0.04 1.87 2.07 2dkpA13 LYS 112 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.66 2dkpA13 LYS 112 HG2 -0.04 0.04 0.14 -0.04 1.46 1.56 2dkpA13 LYS 112 HG3 -0.04 -0.07 0.01 -0.04 1.46 1.31 2dkpA13 LYS 112 HD2 -0.03 -0.01 0.06 -0.04 1.69 1.66 2dkpA13 LYS 112 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 2dkpA13 LYS 112 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.94 2dkpA13 LYS 112 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2dkpA13 ALA 113 H -0.01 0.31 -0.64 -0.55 8.40 7.51 2dkpA13 ALA 113 HA -0.01 0.07 0.55 -0.75 4.34 4.20 2dkpA13 ALA 113 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 2dkpA13 MET 114 H 0.10 0.69 0.17 -0.55 8.47 8.88 2dkpA13 MET 114 HA 0.02 -0.01 0.26 -0.75 4.52 4.04 2dkpA13 MET 114 HB2 -0.05 -0.00 0.10 -0.04 2.15 2.15 2dkpA13 MET 114 HB3 -0.06 -0.02 -0.10 -0.04 2.03 1.81 2dkpA13 MET 114 HG2 -0.01 -0.04 -0.03 -0.04 2.63 2.51 2dkpA13 MET 114 HG3 0.19 0.17 -0.02 -0.04 2.56 2.86 2dkpA13 MET 114 HE3 -0.56 -0.01 -0.12 -0.04 2.10 1.37 2dkpA13 LEU 115 H -0.04 0.61 -0.15 -0.55 8.37 8.24 2dkpA13 LEU 115 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 2dkpA13 LEU 115 HB2 -0.05 0.21 -0.03 -0.04 1.64 1.73 2dkpA13 LEU 115 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.50 2dkpA13 LEU 115 HG -0.06 -0.04 -0.06 -0.04 1.64 1.43 2dkpA13 LEU 115 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 2dkpA13 LEU 115 HD23 -0.11 -0.05 -0.06 -0.04 0.89 0.64 2dkpA13 ASP 116 H -0.01 0.39 -0.35 -0.55 8.40 7.87 2dkpA13 ASP 116 HA -0.01 -0.01 0.51 -0.75 4.63 4.37 2dkpA13 ASP 116 HB2 -0.01 0.26 0.28 -0.04 2.71 3.20 2dkpA13 ASP 116 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 2dkpA13 ALA 117 H 0.00 0.55 -0.26 -0.55 8.40 8.14 2dkpA13 ALA 117 HA 0.01 0.10 0.76 -0.75 4.34 4.45 2dkpA13 ALA 117 HB3 0.02 -0.04 -0.06 -0.04 1.41 1.28 2dkpA13 ALA 118 H 0.00 0.16 -0.31 -0.55 8.40 7.71 2dkpA13 ALA 118 HA 0.02 0.16 0.42 -0.75 4.34 4.19 2dkpA13 ALA 118 HB3 0.03 0.06 -0.05 -0.04 1.41 1.41 2dkpA13 LEU 119 H -0.00 0.59 0.20 -0.55 8.37 8.61 2dkpA13 LEU 119 HA -0.01 0.01 0.36 -0.75 4.35 3.96 2dkpA13 LEU 119 HB2 -0.01 -0.10 0.13 -0.04 1.64 1.63 2dkpA13 LEU 119 HB3 -0.01 0.16 0.22 -0.04 1.64 1.98 2dkpA13 LEU 119 HG -0.01 -0.09 -0.01 -0.04 1.64 1.50 2dkpA13 LEU 119 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2dkpA13 LEU 119 HD23 -0.01 -0.04 -0.31 -0.04 0.89 0.50 2dkpA13 VAL 120 H -0.00 -0.01 -0.96 -0.55 8.24 6.72 2dkpA13 VAL 120 HA -0.01 -0.05 0.44 -0.75 4.13 3.76 2dkpA13 VAL 120 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 2dkpA13 VAL 120 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 2dkpA13 VAL 120 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 2dkpA13 GLN 121 H -0.01 0.06 0.13 -0.55 8.47 8.10 2dkpA13 GLN 121 HA -0.02 0.29 0.79 -0.75 4.36 4.66 2dkpA13 GLN 121 HB2 -0.01 -0.08 0.22 -0.04 2.15 2.23 2dkpA13 GLN 121 HB3 -0.02 0.00 0.03 -0.04 2.02 1.99 2dkpA13 GLN 121 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 2dkpA13 GLN 121 HG3 -0.02 -0.11 -0.01 -0.04 2.39 2.22 2dkpA13 GLN 121 HE21 -0.01 0.38 -0.36 -0.04 6.97 6.94 2dkpA13 GLN 121 HE22 -0.02 0.08 -0.18 -0.04 7.69 7.53 2dkpA13 THR 122 H -0.02 0.52 0.05 -0.55 8.28 8.28 2dkpA13 THR 122 HA -0.01 0.11 0.55 -0.75 4.39 4.29 2dkpA13 THR 122 HB -0.00 0.04 -0.35 -0.04 4.32 3.96 2dkpA13 THR 122 HG23 0.00 0.02 -0.21 -0.04 1.22 0.99 2dkpA13 SER 123 H -0.00 0.12 0.10 -0.55 8.46 8.12 2dkpA13 SER 123 HA 0.00 -0.01 0.33 -0.75 4.49 4.05 2dkpA13 SER 123 HB2 0.01 0.07 -0.29 -0.04 3.95 3.69 2dkpA13 SER 123 HB3 0.01 -0.00 0.25 -0.04 3.93 4.15 2dkpA13 GLY 124 H -0.02 0.06 -0.36 -0.55 8.43 7.56 2dkpA13 GLY 124 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.74 2dkpA13 GLY 124 HA3 -0.06 0.19 0.42 -0.51 4.01 4.05 2dkpA13 PRO 125 HA -0.04 0.01 0.47 -0.51 4.44 4.37 2dkpA13 PRO 125 HB2 -0.04 0.01 -0.16 -0.04 2.28 2.05 2dkpA13 PRO 125 HB3 -0.06 0.04 0.03 -0.04 2.02 1.99 2dkpA13 PRO 125 HG2 -0.03 -0.05 -0.07 -0.04 2.03 1.84 2dkpA13 PRO 125 HG3 -0.06 0.21 0.03 -0.04 2.03 2.17 2dkpA13 PRO 125 HD2 -0.04 0.12 -0.18 -0.04 3.68 3.53 2dkpA13 PRO 125 HD3 -0.08 0.20 0.05 -0.04 3.65 3.77 2dkpA13 SER 126 H -0.02 0.09 0.15 -0.55 8.46 8.13 2dkpA13 SER 126 HA -0.01 0.20 0.81 -0.75 4.49 4.73 2dkpA13 SER 126 HB2 -0.01 0.05 0.07 -0.04 3.95 4.01 2dkpA13 SER 126 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.98 2dkpA13 SER 127 H -0.02 0.17 0.21 -0.55 8.46 8.28 2dkpA13 SER 127 HA -0.01 0.19 0.61 -0.75 4.49 4.52 2dkpA13 SER 127 HB2 -0.01 0.09 -0.22 -0.04 3.95 3.77 2dkpA13 SER 127 HB3 -0.01 -0.00 -0.05 -0.04 3.93 3.83 2dkpA13 GLY 128 H -0.01 0.14 0.05 -0.55 8.43 8.06 2dkpA13 GLY 128 HA2 -0.01 0.22 0.62 -0.51 4.01 4.33 2dkpA13 GLY 128 HA3 -0.01 0.09 0.14 -0.51 4.01 3.72