============================================================================= 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 4.649 4.356 7.143 -99.200 -91.000 TRP6 26 1.020 4.693 6.288 5.791 -99.200 -91.000 TYR 28 0.840 10.945 0.562 3.077 -99.200 -91.000 TRP 38 1.040 14.957 0.105 -3.051 -99.200 -91.000 TRP6 38 1.020 13.576 -1.708 -3.662 -99.200 -91.000 TRP 42 1.040 -0.546 4.744 5.227 -99.200 -91.000 TRP6 42 1.020 0.430 3.219 6.740 -99.200 -91.000 PHE 43 1.000 2.665 1.595 -1.744 -99.200 -91.000 PHE 51 1.000 -7.590 1.966 -3.497 -99.200 -91.000 TYR 52 0.840 0.013 5.267 -4.374 -99.200 -91.000 TYR 53 0.840 -4.540 6.877 1.486 -99.200 -91.000 PHE 70 1.000 1.061 -3.227 -11.299 -99.200 -91.000 HIS 80 0.900 21.879 -8.669 -11.111 -99.200 -91.000 TYR 85 0.840 14.782 -12.748 2.842 -99.200 -91.000 PHE 87 1.000 6.530 -8.326 -2.877 -99.200 -91.000 HIS 91 0.900 -1.067 -2.674 -15.339 -99.200 -91.000 TYR 97 0.840 4.199 0.298 -10.468 -99.200 -91.000 TYR 98 0.840 11.359 -4.698 -10.217 -99.200 -91.000 PHE 99 1.000 4.989 -3.205 -5.315 -99.200 -91.000 TRP 110 1.040 3.400 -5.110 2.373 -99.200 -91.000 TRP6 110 1.020 1.412 -3.884 2.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkpA1 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 2dkpA1 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 2dkpA1 SER 2 H 0.00 0.11 0.13 -0.55 8.46 8.15 2dkpA1 SER 2 HA 0.00 0.25 0.88 -0.75 4.49 4.87 2dkpA1 SER 2 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.85 2dkpA1 SER 2 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2dkpA1 SER 3 H 0.00 0.25 0.10 -0.55 8.46 8.26 2dkpA1 SER 3 HA 0.00 0.05 0.72 -0.75 4.49 4.50 2dkpA1 SER 3 HB2 0.00 0.04 -0.28 -0.04 3.95 3.68 2dkpA1 SER 3 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 2dkpA1 GLY 4 H 0.00 0.10 0.05 -0.55 8.43 8.04 2dkpA1 GLY 4 HA2 0.00 0.16 0.54 -0.51 4.01 4.20 2dkpA1 GLY 4 HA3 0.00 -0.05 0.40 -0.51 4.01 3.85 2dkpA1 SER 5 H 0.00 0.09 0.11 -0.55 8.46 8.11 2dkpA1 SER 5 HA 0.00 0.00 0.29 -0.75 4.49 4.03 2dkpA1 SER 5 HB2 0.00 -0.08 -0.26 -0.04 3.95 3.58 2dkpA1 SER 5 HB3 0.00 0.19 0.17 -0.04 3.93 4.25 2dkpA1 SER 6 H 0.00 0.03 -0.19 -0.55 8.46 7.75 2dkpA1 SER 6 HA 0.00 0.21 0.95 -0.75 4.49 4.90 2dkpA1 SER 6 HB2 0.00 0.09 -0.15 -0.04 3.95 3.85 2dkpA1 SER 6 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 2dkpA1 GLY 7 H 0.00 0.23 0.04 -0.55 8.43 8.16 2dkpA1 GLY 7 HA2 0.00 0.23 0.82 -0.51 4.01 4.56 2dkpA1 GLY 7 HA3 0.00 0.01 0.22 -0.51 4.01 3.74 2dkpA1 LYS 8 H 0.00 0.20 0.03 -0.55 8.42 8.10 2dkpA1 LYS 8 HA 0.00 0.15 0.94 -0.75 4.32 4.66 2dkpA1 LYS 8 HB2 0.00 0.12 0.04 -0.04 1.87 1.99 2dkpA1 LYS 8 HB3 0.00 0.01 -0.02 -0.04 1.79 1.75 2dkpA1 LYS 8 HG2 0.00 -0.08 0.12 -0.04 1.46 1.47 2dkpA1 LYS 8 HG3 0.01 0.04 0.06 -0.04 1.46 1.52 2dkpA1 LYS 8 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2dkpA1 LYS 8 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2dkpA1 LYS 8 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 2dkpA1 LYS 8 HE3 0.01 -0.03 0.07 -0.04 2.99 2.99 2dkpA1 ARG 9 H 0.00 0.22 0.00 -0.55 8.46 8.13 2dkpA1 ARG 9 HA 0.00 0.06 0.33 -0.75 4.34 3.98 2dkpA1 ARG 9 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 2dkpA1 ARG 9 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 2dkpA1 ARG 9 HG2 0.00 0.02 -0.03 -0.04 1.67 1.62 2dkpA1 ARG 9 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 2dkpA1 ARG 9 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 2dkpA1 ARG 9 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2dkpA1 SER 10 H 0.01 0.03 -0.12 -0.55 8.46 7.83 2dkpA1 SER 10 HA 0.01 0.10 0.63 -0.75 4.49 4.47 2dkpA1 SER 10 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 2dkpA1 SER 10 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 2dkpA1 ASN 11 H 0.01 0.15 0.13 -0.55 8.53 8.27 2dkpA1 ASN 11 HA 0.01 0.11 0.44 -0.75 4.76 4.57 2dkpA1 ASN 11 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 2dkpA1 ASN 11 HB3 0.01 -0.04 0.21 -0.04 2.79 2.93 2dkpA1 ASN 11 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 2dkpA1 ASN 11 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2dkpA1 SER 12 H 0.01 0.37 0.31 -0.55 8.46 8.60 2dkpA1 SER 12 HA 0.01 0.14 0.76 -0.75 4.49 4.65 2dkpA1 SER 12 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.86 2dkpA1 SER 12 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.87 2dkpA1 ILE 13 H 0.02 0.15 0.15 -0.55 8.25 8.02 2dkpA1 ILE 13 HA 0.03 0.21 0.92 -0.75 4.18 4.59 2dkpA1 ILE 13 HB 0.09 -0.06 0.03 -0.04 1.89 1.91 2dkpA1 ILE 13 HG12 0.05 0.07 -0.14 -0.04 1.49 1.43 2dkpA1 ILE 13 HG13 0.03 -0.04 -0.34 -0.04 1.21 0.82 2dkpA1 ILE 13 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.91 2dkpA1 ILE 13 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.80 2dkpA1 LYS 14 H 0.01 0.25 0.11 -0.55 8.42 8.23 2dkpA1 LYS 14 HA -0.07 0.12 0.93 -0.75 4.32 4.55 2dkpA1 LYS 14 HB2 -0.02 0.00 -0.13 -0.04 1.87 1.68 2dkpA1 LYS 14 HB3 -0.02 0.00 0.05 -0.04 1.79 1.77 2dkpA1 LYS 14 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2dkpA1 LYS 14 HG3 -0.06 0.27 -0.17 -0.04 1.46 1.46 2dkpA1 LYS 14 HD2 -0.06 -0.11 0.15 -0.04 1.69 1.63 2dkpA1 LYS 14 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 2dkpA1 LYS 14 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2dkpA1 LYS 14 HE3 -0.04 0.10 0.03 -0.04 2.99 3.04 2dkpA1 ARG 15 H -0.22 0.10 0.09 -0.55 8.46 7.88 2dkpA1 ARG 15 HA -0.49 0.09 0.38 -0.75 4.34 3.57 2dkpA1 ARG 15 HB2 -0.57 -0.02 0.04 -0.04 1.90 1.32 2dkpA1 ARG 15 HB3 -0.23 0.01 -0.09 -0.04 1.80 1.46 2dkpA1 ARG 15 HG2 -0.33 -0.03 -0.13 -0.04 1.67 1.13 2dkpA1 ARG 15 HG3 -1.47 0.03 -0.10 -0.04 1.67 0.09 2dkpA1 ARG 15 HD2 -0.06 0.02 -0.16 -0.04 3.22 2.98 2dkpA1 ARG 15 HD3 -0.10 -0.02 -0.12 -0.04 3.22 2.93 2dkpA1 ASN 16 H -0.14 0.16 0.03 -0.55 8.53 8.03 2dkpA1 ASN 16 HA -0.05 0.24 0.89 -0.75 4.76 5.09 2dkpA1 ASN 16 HB2 -0.02 0.10 0.05 -0.04 2.88 2.96 2dkpA1 ASN 16 HB3 -0.01 -0.05 0.20 -0.04 2.79 2.88 2dkpA1 ASN 16 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 2dkpA1 ASN 16 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 2dkpA1 PRO 17 HA -0.02 0.07 0.24 -0.51 4.44 4.21 2dkpA1 PRO 17 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 2dkpA1 PRO 17 HB3 -0.01 0.05 0.02 -0.04 2.02 2.03 2dkpA1 PRO 17 HG2 -0.02 0.04 0.05 -0.04 2.03 2.05 2dkpA1 PRO 17 HG3 -0.03 0.04 0.00 -0.04 2.03 2.01 2dkpA1 PRO 17 HD2 -0.03 0.08 0.21 -0.04 3.68 3.89 2dkpA1 PRO 17 HD3 -0.06 0.33 -0.17 -0.04 3.65 3.71 2dkpA1 ASN 18 H -0.01 0.05 -0.30 -0.55 8.53 7.72 2dkpA1 ASN 18 HA -0.00 0.05 0.31 -0.75 4.76 4.36 2dkpA1 ASN 18 HB2 -0.00 -0.06 0.03 -0.04 2.88 2.80 2dkpA1 ASN 18 HB3 -0.00 0.03 -0.06 -0.04 2.79 2.72 2dkpA1 ASN 18 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 2dkpA1 ASN 18 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2dkpA1 ALA 19 H -0.00 0.02 -0.28 -0.55 8.40 7.59 2dkpA1 ALA 19 HA 0.01 0.00 0.33 -0.75 4.34 3.92 2dkpA1 ALA 19 HB3 0.02 -0.03 0.10 -0.04 1.41 1.45 2dkpA1 PRO 20 HA 0.01 0.04 0.42 -0.51 4.44 4.40 2dkpA1 PRO 20 HB2 0.00 -0.05 0.16 -0.04 2.28 2.35 2dkpA1 PRO 20 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dkpA1 PRO 20 HG2 0.00 -0.03 0.11 -0.04 2.03 2.07 2dkpA1 PRO 20 HG3 0.00 0.06 0.14 -0.04 2.03 2.19 2dkpA1 PRO 20 HD2 0.01 -0.03 0.19 -0.04 3.68 3.80 2dkpA1 PRO 20 HD3 0.00 0.23 0.12 -0.04 3.65 3.96 2dkpA1 VAL 21 H 0.01 0.13 0.23 -0.55 8.24 8.07 2dkpA1 VAL 21 HA 0.03 -0.01 0.56 -0.75 4.13 3.94 2dkpA1 VAL 21 HB 0.02 -0.03 0.06 -0.04 2.12 2.13 2dkpA1 VAL 21 HG13 0.02 -0.04 -0.23 -0.04 0.97 0.68 2dkpA1 VAL 21 HG23 0.04 0.02 0.01 -0.04 0.95 0.97 2dkpA1 VAL 22 H 0.00 0.41 0.41 -0.55 8.24 8.51 2dkpA1 VAL 22 HA -0.03 0.07 0.50 -0.75 4.13 3.91 2dkpA1 VAL 22 HB -0.04 -0.02 0.25 -0.04 2.12 2.27 2dkpA1 VAL 22 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 2dkpA1 VAL 22 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 2dkpA1 ARG 23 H -0.09 0.26 0.18 -0.55 8.46 8.26 2dkpA1 ARG 23 HA -0.13 0.12 0.48 -0.75 4.34 4.06 2dkpA1 ARG 23 HB2 -0.22 0.19 -0.12 -0.04 1.90 1.70 2dkpA1 ARG 23 HB3 -0.44 -0.03 -0.08 -0.04 1.80 1.20 2dkpA1 ARG 23 HG2 -0.58 -0.05 -0.17 -0.04 1.67 0.84 2dkpA1 ARG 23 HG3 -0.41 -0.01 -0.24 -0.04 1.67 0.97 2dkpA1 ARG 23 HD2 -0.17 0.05 0.02 -0.04 3.22 3.07 2dkpA1 ARG 23 HD3 -0.18 -0.06 -0.04 -0.04 3.22 2.91 2dkpA1 ARG 24 H -0.12 0.26 0.12 -0.55 8.46 8.16 2dkpA1 ARG 24 HA -0.22 0.11 0.97 -0.75 4.34 4.44 2dkpA1 ARG 24 HB2 -0.41 0.13 0.07 -0.04 1.90 1.65 2dkpA1 ARG 24 HB3 -0.09 -0.06 0.03 -0.04 1.80 1.64 2dkpA1 ARG 24 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.59 2dkpA1 ARG 24 HG3 0.17 -0.01 0.14 -0.04 1.67 1.93 2dkpA1 ARG 24 HD2 0.48 0.04 -0.05 -0.04 3.22 3.65 2dkpA1 ARG 24 HD3 0.16 0.02 -0.06 -0.04 3.22 3.29 2dkpA1 GLY 25 H -0.25 0.33 0.18 -0.55 8.43 8.15 2dkpA1 GLY 25 HA2 0.18 0.12 0.62 -0.51 4.01 4.43 2dkpA1 GLY 25 HA3 0.13 0.02 0.27 -0.51 4.01 3.91 2dkpA1 TRP 26 H 0.69 0.13 0.15 -0.55 7.97 8.39 2dkpA1 TRP 26 HA 0.37 0.19 0.81 -0.75 4.62 5.24 2dkpA1 TRP 26 HB2 0.20 -0.05 0.23 -0.04 3.23 3.57 2dkpA1 TRP 26 HB3 0.10 0.05 0.06 -0.04 3.23 3.40 2dkpA1 TRP 26 HD1 0.38 -0.01 0.07 -0.04 7.22 7.62 2dkpA1 TRP 26 HE1 -0.27 -0.01 -0.00 -0.04 10.20 9.88 2dkpA1 TRP 26 HE3 0.23 0.13 -0.24 -0.04 7.59 7.67 2dkpA1 TRP 26 HZ2 -0.17 -0.15 0.04 -0.04 7.44 7.11 2dkpA1 TRP 26 HZ3 0.18 0.12 -0.21 -0.04 7.13 7.18 2dkpA1 TRP 26 HH2 0.07 0.03 0.07 -0.04 7.19 7.33 2dkpA1 LEU 27 H 0.23 0.25 0.40 -0.55 8.37 8.70 2dkpA1 LEU 27 HA -0.13 0.15 0.86 -0.75 4.35 4.48 2dkpA1 LEU 27 HB2 -0.53 -0.02 -0.04 -0.04 1.64 1.01 2dkpA1 LEU 27 HB3 -0.72 -0.01 0.02 -0.04 1.64 0.89 2dkpA1 LEU 27 HG -0.38 0.11 -0.07 -0.04 1.64 1.26 2dkpA1 LEU 27 HD13 -0.28 0.05 0.00 -0.04 0.93 0.66 2dkpA1 LEU 27 HD23 -1.57 -0.01 -0.10 -0.04 0.89 -0.84 2dkpA1 TYR 28 H -0.04 0.26 0.23 -0.55 8.29 8.19 2dkpA1 TYR 28 HA 0.23 0.26 0.94 -0.75 4.56 5.23 2dkpA1 TYR 28 HB2 -0.03 0.04 0.15 -0.04 3.06 3.18 2dkpA1 TYR 28 HB3 0.21 -0.02 -0.06 -0.04 2.98 3.06 2dkpA1 TYR 28 HD2 0.05 0.11 -0.09 -0.04 7.15 7.19 2dkpA1 TYR 28 HE2 0.06 -0.06 -0.05 -0.04 6.85 6.75 2dkpA1 LYS 29 H 0.31 0.46 0.32 -0.55 8.42 8.95 2dkpA1 LYS 29 HA 0.05 0.38 1.11 -0.75 4.32 5.11 2dkpA1 LYS 29 HB2 0.16 -0.02 -0.04 -0.04 1.87 1.92 2dkpA1 LYS 29 HB3 0.19 0.01 0.08 -0.04 1.79 2.03 2dkpA1 LYS 29 HG2 -0.10 -0.04 -0.28 -0.04 1.46 1.00 2dkpA1 LYS 29 HG3 -0.25 -0.00 0.13 -0.04 1.46 1.30 2dkpA1 LYS 29 HD2 0.07 -0.00 -0.07 -0.04 1.69 1.65 2dkpA1 LYS 29 HD3 0.43 -0.02 -0.08 -0.04 1.68 1.97 2dkpA1 LYS 29 HE2 0.18 -0.00 -0.12 -0.04 2.99 3.00 2dkpA1 LYS 29 HE3 0.16 0.00 -0.11 -0.04 2.99 3.00 2dkpA1 GLN 30 H -0.29 0.37 0.34 -0.55 8.47 8.34 2dkpA1 GLN 30 HA -0.39 0.37 1.15 -0.75 4.36 4.74 2dkpA1 GLN 30 HB2 -1.73 -0.06 -0.21 -0.04 2.15 0.10 2dkpA1 GLN 30 HB3 -0.76 -0.05 0.03 -0.04 2.02 1.20 2dkpA1 GLN 30 HG2 -0.60 0.20 -0.06 -0.04 2.40 1.90 2dkpA1 GLN 30 HG3 -1.01 0.05 -0.38 -0.04 2.39 1.00 2dkpA1 GLN 30 HE21 -1.40 0.02 -0.25 -0.04 6.97 5.30 2dkpA1 GLN 30 HE22 -0.62 -0.07 -0.09 -0.04 7.69 6.87 2dkpA1 ASP 31 H -0.32 0.24 0.23 -0.55 8.40 8.01 2dkpA1 ASP 31 HA -0.32 0.18 0.77 -0.75 4.63 4.51 2dkpA1 ASP 31 HB2 -0.18 0.06 0.12 -0.04 2.71 2.67 2dkpA1 ASP 31 HB3 -0.17 -0.10 0.11 -0.04 2.70 2.50 2dkpA1 SER 32 H -0.18 0.15 0.04 -0.55 8.46 7.92 2dkpA1 SER 32 HA -0.18 0.22 0.75 -0.75 4.49 4.53 2dkpA1 SER 32 HB2 -0.10 0.13 -0.06 -0.04 3.95 3.88 2dkpA1 SER 32 HB3 -0.06 -0.03 0.16 -0.04 3.93 3.95 2dkpA1 THR 33 H -0.13 0.20 -0.33 -0.55 8.28 7.47 2dkpA1 THR 33 HA -0.06 0.21 0.91 -0.75 4.39 4.70 2dkpA1 THR 33 HB -0.05 0.04 0.06 -0.04 4.32 4.32 2dkpA1 THR 33 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.94 2dkpA1 GLY 34 H -0.06 0.23 -0.11 -0.55 8.43 7.94 2dkpA1 GLY 34 HA2 -0.05 0.03 0.34 -0.51 4.01 3.83 2dkpA1 GLY 34 HA3 -0.05 0.13 0.65 -0.51 4.01 4.23 2dkpA1 MET 35 H -0.08 0.37 0.05 -0.55 8.47 8.27 2dkpA1 MET 35 HA -0.09 0.17 0.87 -0.75 4.52 4.71 2dkpA1 MET 35 HB2 -0.07 0.01 0.09 -0.04 2.15 2.14 2dkpA1 MET 35 HB3 -0.08 0.01 -0.09 -0.04 2.03 1.83 2dkpA1 MET 35 HG2 -0.05 -0.05 -0.19 -0.04 2.63 2.31 2dkpA1 MET 35 HG3 -0.04 0.01 -0.03 -0.04 2.56 2.45 2dkpA1 MET 35 HE3 -0.04 -0.00 -0.03 -0.04 2.10 1.99 2dkpA1 LYS 36 H -0.15 0.18 0.03 -0.55 8.42 7.92 2dkpA1 LYS 36 HA -0.31 0.27 0.66 -0.75 4.32 4.19 2dkpA1 LYS 36 HB2 -0.24 -0.05 0.17 -0.04 1.87 1.71 2dkpA1 LYS 36 HB3 -0.45 0.00 0.09 -0.04 1.79 1.40 2dkpA1 LYS 36 HG2 -0.37 -0.02 -0.02 -0.04 1.46 1.01 2dkpA1 LYS 36 HG3 -0.32 0.31 0.04 -0.04 1.46 1.44 2dkpA1 LYS 36 HD2 -0.16 -0.09 -0.31 -0.04 1.69 1.09 2dkpA1 LYS 36 HD3 -0.16 -0.01 -0.02 -0.04 1.68 1.45 2dkpA1 LYS 36 HE2 -0.17 0.00 -0.06 -0.04 2.99 2.72 2dkpA1 LYS 36 HE3 -0.11 -0.00 -0.11 -0.04 2.99 2.73 2dkpA1 LEU 37 H -0.26 0.31 0.09 -0.55 8.37 7.95 2dkpA1 LEU 37 HA -0.25 0.18 0.84 -0.75 4.35 4.36 2dkpA1 LEU 37 HB2 -0.09 0.02 -0.03 -0.04 1.64 1.49 2dkpA1 LEU 37 HB3 -0.02 0.00 0.09 -0.04 1.64 1.67 2dkpA1 LEU 37 HG -0.11 -0.11 -0.39 -0.04 1.64 0.99 2dkpA1 LEU 37 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.82 2dkpA1 LEU 37 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2dkpA1 TRP 38 H 0.15 0.13 0.14 -0.55 7.97 7.84 2dkpA1 TRP 38 HA -0.02 0.40 0.91 -0.75 4.62 5.16 2dkpA1 TRP 38 HB2 -0.04 -0.04 0.04 -0.04 3.23 3.14 2dkpA1 TRP 38 HB3 0.04 0.00 -0.11 -0.04 3.23 3.12 2dkpA1 TRP 38 HD1 -0.08 -0.04 0.01 -0.04 7.22 7.08 2dkpA1 TRP 38 HE1 -0.08 -0.03 -0.06 -0.04 10.20 9.99 2dkpA1 TRP 38 HE3 0.00 0.00 -0.49 -0.04 7.59 7.07 2dkpA1 TRP 38 HZ2 -0.07 -0.04 -0.10 -0.04 7.44 7.18 2dkpA1 TRP 38 HZ3 -0.09 -0.01 -0.33 -0.04 7.13 6.66 2dkpA1 TRP 38 HH2 -0.03 0.03 -0.21 -0.04 7.19 6.94 2dkpA1 LYS 39 H 0.22 0.77 0.36 -0.55 8.42 9.22 2dkpA1 LYS 39 HA 0.17 0.13 0.99 -0.75 4.32 4.86 2dkpA1 LYS 39 HB2 0.09 0.02 0.10 -0.04 1.87 2.04 2dkpA1 LYS 39 HB3 0.11 0.05 -0.05 -0.04 1.79 1.85 2dkpA1 LYS 39 HG2 0.03 -0.00 -0.05 -0.04 1.46 1.39 2dkpA1 LYS 39 HG3 0.06 0.04 -0.12 -0.04 1.46 1.40 2dkpA1 LYS 39 HD2 -0.01 0.02 -0.27 -0.04 1.69 1.39 2dkpA1 LYS 39 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.49 2dkpA1 LYS 39 HE2 -0.02 0.01 -0.19 -0.04 2.99 2.74 2dkpA1 LYS 39 HE3 -0.10 -0.02 -0.09 -0.04 2.99 2.74 2dkpA1 LYS 40 H 0.22 0.15 0.16 -0.55 8.42 8.39 2dkpA1 LYS 40 HA 0.37 0.15 0.67 -0.75 4.32 4.75 2dkpA1 LYS 40 HB2 0.33 -0.00 0.05 -0.04 1.87 2.21 2dkpA1 LYS 40 HB3 0.19 -0.02 0.18 -0.04 1.79 2.10 2dkpA1 LYS 40 HG2 -0.08 -0.04 -0.04 -0.04 1.46 1.27 2dkpA1 LYS 40 HG3 0.40 0.05 -0.36 -0.04 1.46 1.50 2dkpA1 LYS 40 HD2 0.38 0.07 -0.07 -0.04 1.69 2.03 2dkpA1 LYS 40 HD3 0.28 -0.01 -0.06 -0.04 1.68 1.85 2dkpA1 LYS 40 HE2 -1.00 -0.04 -0.05 -0.04 2.99 1.87 2dkpA1 LYS 40 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 2dkpA1 ARG 41 H 0.46 0.44 0.34 -0.55 8.46 9.15 2dkpA1 ARG 41 HA 0.52 0.18 0.71 -0.75 4.34 4.99 2dkpA1 ARG 41 HB2 0.13 0.02 -0.09 -0.04 1.90 1.92 2dkpA1 ARG 41 HB3 -0.14 -0.00 -0.01 -0.04 1.80 1.61 2dkpA1 ARG 41 HG2 0.16 0.15 -0.54 -0.04 1.67 1.41 2dkpA1 ARG 41 HG3 -0.04 -0.05 -0.17 -0.04 1.67 1.37 2dkpA1 ARG 41 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 2dkpA1 ARG 41 HD3 0.20 0.11 0.17 -0.04 3.22 3.66 2dkpA1 TRP 42 H 0.03 0.34 0.12 -0.55 7.97 7.91 2dkpA1 TRP 42 HA -0.87 0.09 0.79 -0.75 4.62 3.88 2dkpA1 TRP 42 HB2 -1.33 -0.10 -0.13 -0.04 3.23 1.64 2dkpA1 TRP 42 HB3 -0.27 0.01 0.03 -0.04 3.23 2.97 2dkpA1 TRP 42 HD1 -0.02 -0.04 -0.16 -0.04 7.22 6.95 2dkpA1 TRP 42 HE1 -0.13 0.03 -0.10 -0.04 10.20 9.96 2dkpA1 TRP 42 HE3 -2.40 -0.01 -0.17 -0.04 7.59 4.97 2dkpA1 TRP 42 HZ2 -0.05 0.02 -0.10 -0.04 7.44 7.27 2dkpA1 TRP 42 HZ3 -0.15 -0.17 -0.03 -0.04 7.13 6.73 2dkpA1 TRP 42 HH2 0.01 0.13 -0.10 -0.04 7.19 7.18 2dkpA1 PHE 43 H -0.35 0.34 0.35 -0.55 8.34 8.12 2dkpA1 PHE 43 HA -0.14 0.23 0.94 -0.75 4.62 4.90 2dkpA1 PHE 43 HB2 -0.31 0.03 0.18 -0.04 3.15 3.01 2dkpA1 PHE 43 HB3 -0.31 -0.02 0.05 -0.04 3.06 2.74 2dkpA1 PHE 43 HD2 -0.13 0.01 -0.07 -0.04 7.28 7.04 2dkpA1 PHE 43 HE2 0.02 0.04 -0.14 -0.04 7.38 7.26 2dkpA1 PHE 43 HZ -0.08 -0.00 -0.14 -0.04 7.32 7.06 2dkpA1 VAL 44 H 0.11 0.24 0.32 -0.55 8.24 8.37 2dkpA1 VAL 44 HA -0.01 0.05 0.86 -0.75 4.13 4.27 2dkpA1 VAL 44 HB 0.17 0.06 0.05 -0.04 2.12 2.35 2dkpA1 VAL 44 HG13 0.11 -0.02 -0.19 -0.04 0.97 0.82 2dkpA1 VAL 44 HG23 -0.16 -0.02 -0.30 -0.04 0.95 0.43 2dkpA1 LEU 45 H 0.08 0.51 0.25 -0.55 8.37 8.67 2dkpA1 LEU 45 HA 0.14 0.31 1.06 -0.75 4.35 5.11 2dkpA1 LEU 45 HB2 0.28 0.03 0.15 -0.04 1.64 2.06 2dkpA1 LEU 45 HB3 0.02 -0.18 0.34 -0.04 1.64 1.77 2dkpA1 LEU 45 HG 0.14 -0.04 -0.01 -0.04 1.64 1.69 2dkpA1 LEU 45 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.74 2dkpA1 LEU 45 HD23 0.11 0.03 -0.04 -0.04 0.89 0.95 2dkpA1 SER 46 H 0.17 0.54 0.17 -0.55 8.46 8.80 2dkpA1 SER 46 HA 0.07 0.09 0.72 -0.75 4.49 4.62 2dkpA1 SER 46 HB2 0.09 -0.03 -0.28 -0.04 3.95 3.70 2dkpA1 SER 46 HB3 0.16 -0.03 -0.13 -0.04 3.93 3.89 2dkpA1 ASP 47 H 0.07 0.25 0.07 -0.55 8.40 8.24 2dkpA1 ASP 47 HA 0.06 0.06 0.32 -0.75 4.63 4.32 2dkpA1 ASP 47 HB2 0.11 -0.05 -0.17 -0.04 2.71 2.55 2dkpA1 ASP 47 HB3 0.26 0.15 0.19 -0.04 2.70 3.26 2dkpA1 LEU 48 H 0.05 0.05 -0.16 -0.55 8.37 7.76 2dkpA1 LEU 48 HA 0.03 0.01 0.21 -0.75 4.35 3.84 2dkpA1 LEU 48 HB2 0.03 0.13 -0.12 -0.04 1.64 1.64 2dkpA1 LEU 48 HB3 0.02 0.06 0.26 -0.04 1.64 1.94 2dkpA1 LEU 48 HG 0.02 -0.13 -0.11 -0.04 1.64 1.38 2dkpA1 LEU 48 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 2dkpA1 LEU 48 HD23 0.01 0.04 -0.07 -0.04 0.89 0.83 2dkpA1 CYS 49 H 0.06 0.15 -0.71 -0.55 8.50 7.44 2dkpA1 CYS 49 HA -0.09 0.00 0.90 -0.75 4.58 4.64 2dkpA1 CYS 49 HB2 0.02 0.08 -0.02 -0.04 2.97 3.00 2dkpA1 CYS 49 HB3 -0.47 -0.07 0.13 -0.04 2.97 2.52 2dkpA1 LEU 50 H -0.43 0.54 0.37 -0.55 8.37 8.31 2dkpA1 LEU 50 HA -0.13 0.28 1.14 -0.75 4.35 4.89 2dkpA1 LEU 50 HB2 -0.16 0.18 0.19 -0.04 1.64 1.81 2dkpA1 LEU 50 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.53 2dkpA1 LEU 50 HG -0.12 -0.01 -0.18 -0.04 1.64 1.29 2dkpA1 LEU 50 HD13 -0.29 -0.01 -0.12 -0.04 0.93 0.47 2dkpA1 LEU 50 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 2dkpA1 PHE 51 H -0.01 0.48 0.37 -0.55 8.34 8.64 2dkpA1 PHE 51 HA -0.46 0.13 0.91 -0.75 4.62 4.44 2dkpA1 PHE 51 HB2 -0.09 0.01 0.01 -0.04 3.15 3.03 2dkpA1 PHE 51 HB3 -0.37 0.00 -0.03 -0.04 3.06 2.63 2dkpA1 PHE 51 HD2 -0.14 -0.00 -0.11 -0.04 7.28 7.00 2dkpA1 PHE 51 HE2 -0.05 0.08 -0.13 -0.04 7.38 7.24 2dkpA1 PHE 51 HZ -0.03 0.03 -0.14 -0.04 7.32 7.14 2dkpA1 TYR 52 H -0.92 0.28 0.24 -0.55 8.29 7.34 2dkpA1 TYR 52 HA -0.32 0.31 0.97 -0.75 4.56 4.77 2dkpA1 TYR 52 HB2 -0.52 0.02 0.06 -0.04 3.06 2.58 2dkpA1 TYR 52 HB3 -1.10 -0.07 -0.07 -0.04 2.98 1.69 2dkpA1 TYR 52 HD2 -0.35 -0.07 -0.26 -0.04 7.15 6.43 2dkpA1 TYR 52 HE2 -0.01 -0.06 -0.19 -0.04 6.85 6.54 2dkpA1 TYR 53 H 0.31 0.44 0.25 -0.55 8.29 8.75 2dkpA1 TYR 53 HA 0.12 0.07 0.85 -0.75 4.56 4.84 2dkpA1 TYR 53 HB2 0.14 0.06 -0.04 -0.04 3.06 3.17 2dkpA1 TYR 53 HB3 0.08 0.21 -0.07 -0.04 2.98 3.16 2dkpA1 TYR 53 HD2 0.15 0.07 -0.41 -0.04 7.15 6.92 2dkpA1 TYR 53 HE2 0.01 0.02 -0.23 -0.04 6.85 6.61 2dkpA1 ARG 54 H 0.22 0.30 0.15 -0.55 8.46 8.58 2dkpA1 ARG 54 HA 0.15 0.07 0.41 -0.75 4.34 4.22 2dkpA1 ARG 54 HB2 0.13 -0.01 0.18 -0.04 1.90 2.15 2dkpA1 ARG 54 HB3 0.12 -0.00 0.02 -0.04 1.80 1.89 2dkpA1 ARG 54 HG2 0.11 -0.01 0.10 -0.04 1.67 1.83 2dkpA1 ARG 54 HG3 0.09 0.06 0.07 -0.04 1.67 1.85 2dkpA1 ARG 54 HD2 0.08 -0.02 0.04 -0.04 3.22 3.28 2dkpA1 ARG 54 HD3 0.10 0.00 0.07 -0.04 3.22 3.35 2dkpA1 ASP 55 H 0.15 0.06 -0.13 -0.55 8.40 7.94 2dkpA1 ASP 55 HA 0.30 0.25 0.65 -0.75 4.63 5.07 2dkpA1 ASP 55 HB2 0.19 -0.09 0.18 -0.04 2.71 2.95 2dkpA1 ASP 55 HB3 0.19 0.17 -0.13 -0.04 2.70 2.89 2dkpA1 GLU 56 H 0.02 0.20 0.12 -0.55 8.60 8.40 2dkpA1 GLU 56 HA -1.48 0.12 0.32 -0.75 4.29 2.50 2dkpA1 GLU 56 HB2 -0.51 0.08 -0.01 -0.04 2.09 1.61 2dkpA1 GLU 56 HB3 -0.62 0.03 0.10 -0.04 1.99 1.45 2dkpA1 GLU 56 HG2 0.02 0.00 0.10 -0.04 2.34 2.42 2dkpA1 GLU 56 HG3 -0.12 -0.13 0.03 -0.04 2.34 2.08 2dkpA1 LYS 57 H -0.11 0.01 -0.31 -0.55 8.42 7.46 2dkpA1 LYS 57 HA -0.11 0.09 0.26 -0.75 4.32 3.81 2dkpA1 LYS 57 HB2 -0.02 -0.10 -0.02 -0.04 1.87 1.69 2dkpA1 LYS 57 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.74 2dkpA1 LYS 57 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.35 2dkpA1 LYS 57 HG3 -0.01 0.02 0.00 -0.04 1.46 1.44 2dkpA1 LYS 57 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 2dkpA1 LYS 57 HD3 -0.05 0.04 0.02 -0.04 1.68 1.65 2dkpA1 LYS 57 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2dkpA1 LYS 57 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2dkpA1 GLU 58 H -0.13 0.34 -0.70 -0.55 8.60 7.56 2dkpA1 GLU 58 HA -0.51 -0.00 0.14 -0.75 4.29 3.17 2dkpA1 GLU 58 HB2 -0.29 0.24 -0.18 -0.04 2.09 1.82 2dkpA1 GLU 58 HB3 -0.75 -0.10 0.14 -0.04 1.99 1.24 2dkpA1 GLU 58 HG2 -1.24 -0.08 -0.10 -0.04 2.34 0.87 2dkpA1 GLU 58 HG3 -0.26 0.15 -0.09 -0.04 2.34 2.10 2dkpA1 GLU 59 H -0.00 -0.07 -0.36 -0.55 8.60 7.62 2dkpA1 GLU 59 HA 0.01 0.11 0.47 -0.75 4.29 4.12 2dkpA1 GLU 59 HB2 0.03 -0.11 0.10 -0.04 2.09 2.07 2dkpA1 GLU 59 HB3 0.04 0.04 0.06 -0.04 1.99 2.08 2dkpA1 GLU 59 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.17 2dkpA1 GLU 59 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 2dkpA1 GLY 60 H 0.08 0.27 0.19 -0.55 8.43 8.43 2dkpA1 GLY 60 HA2 0.09 -0.03 0.40 -0.51 4.01 3.96 2dkpA1 GLY 60 HA3 0.08 0.10 0.40 -0.51 4.01 4.09 2dkpA1 ILE 61 H 0.06 0.10 0.12 -0.55 8.25 7.99 2dkpA1 ILE 61 HA -0.12 0.18 0.71 -0.75 4.18 4.19 2dkpA1 ILE 61 HB -0.07 0.00 0.12 -0.04 1.89 1.90 2dkpA1 ILE 61 HG12 -0.79 0.09 -0.09 -0.04 1.49 0.65 2dkpA1 ILE 61 HG13 0.11 -0.05 -0.07 -0.04 1.21 1.15 2dkpA1 ILE 61 HG23 -0.25 0.05 -0.19 -0.04 0.93 0.50 2dkpA1 ILE 61 HD13 -0.19 -0.01 -0.04 -0.04 0.88 0.61 2dkpA1 LEU 62 H -0.05 0.31 0.28 -0.55 8.37 8.36 2dkpA1 LEU 62 HA 0.05 0.12 0.56 -0.75 4.35 4.32 2dkpA1 LEU 62 HB2 0.27 0.04 -0.05 -0.04 1.64 1.85 2dkpA1 LEU 62 HB3 0.11 0.01 0.07 -0.04 1.64 1.79 2dkpA1 LEU 62 HG 0.15 -0.00 0.04 -0.04 1.64 1.80 2dkpA1 LEU 62 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.89 2dkpA1 LEU 62 HD23 0.11 0.00 -0.05 -0.04 0.89 0.91 2dkpA1 GLY 63 H -0.28 0.12 -0.04 -0.55 8.43 7.69 2dkpA1 GLY 63 HA2 -0.06 0.04 0.37 -0.51 4.01 3.85 2dkpA1 GLY 63 HA3 0.04 0.10 0.33 -0.51 4.01 3.97 2dkpA1 SER 64 H -0.08 0.15 0.14 -0.55 8.46 8.12 2dkpA1 SER 64 HA -0.41 0.19 0.96 -0.75 4.49 4.48 2dkpA1 SER 64 HB2 -0.24 0.08 0.05 -0.04 3.95 3.80 2dkpA1 SER 64 HB3 0.22 -0.04 0.02 -0.04 3.93 4.09 2dkpA1 ILE 65 H -0.42 0.71 0.29 -0.55 8.25 8.28 2dkpA1 ILE 65 HA -0.02 0.16 0.91 -0.75 4.18 4.48 2dkpA1 ILE 65 HB -0.00 -0.05 0.02 -0.04 1.89 1.81 2dkpA1 ILE 65 HG12 0.12 0.04 -0.09 -0.04 1.49 1.51 2dkpA1 ILE 65 HG13 0.18 0.01 -0.58 -0.04 1.21 0.79 2dkpA1 ILE 65 HG23 0.02 -0.00 -0.27 -0.04 0.93 0.64 2dkpA1 ILE 65 HD13 0.34 -0.01 -0.16 -0.04 0.88 1.02 2dkpA1 LEU 66 H 0.01 0.20 0.08 -0.55 8.37 8.11 2dkpA1 LEU 66 HA -0.05 0.08 0.71 -0.75 4.35 4.34 2dkpA1 LEU 66 HB2 0.04 -0.00 0.17 -0.04 1.64 1.81 2dkpA1 LEU 66 HB3 0.04 0.00 0.03 -0.04 1.64 1.67 2dkpA1 LEU 66 HG 0.01 0.04 0.01 -0.04 1.64 1.66 2dkpA1 LEU 66 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2dkpA1 LEU 66 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2dkpA1 LEU 67 H -0.01 0.21 0.31 -0.55 8.37 8.33 2dkpA1 LEU 67 HA 0.19 0.00 0.41 -0.75 4.35 4.20 2dkpA1 LEU 67 HB2 -0.00 0.17 0.06 -0.04 1.64 1.83 2dkpA1 LEU 67 HB3 0.02 0.04 -0.18 -0.04 1.64 1.48 2dkpA1 LEU 67 HG -0.07 -0.03 -0.12 -0.04 1.64 1.38 2dkpA1 LEU 67 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 2dkpA1 LEU 67 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 2dkpA1 PRO 68 HA 0.01 0.36 0.58 -0.51 4.44 4.88 2dkpA1 PRO 68 HB2 -0.00 -0.03 0.00 -0.04 2.28 2.21 2dkpA1 PRO 68 HB3 0.00 -0.00 0.17 -0.04 2.02 2.14 2dkpA1 PRO 68 HG2 0.01 -0.07 0.12 -0.04 2.03 2.05 2dkpA1 PRO 68 HG3 0.01 0.18 0.23 -0.04 2.03 2.40 2dkpA1 PRO 68 HD2 0.02 -0.22 0.13 -0.04 3.68 3.56 2dkpA1 PRO 68 HD3 0.01 0.27 0.29 -0.04 3.65 4.18 2dkpA1 SER 69 H 0.03 -0.02 -0.86 -0.55 8.46 7.06 2dkpA1 SER 69 HA -0.15 0.17 0.73 -0.75 4.49 4.48 2dkpA1 SER 69 HB2 0.05 0.07 0.06 -0.04 3.95 4.09 2dkpA1 SER 69 HB3 -0.62 -0.12 0.07 -0.04 3.93 3.22 2dkpA1 PHE 70 H 0.15 0.25 -0.05 -0.55 8.34 8.14 2dkpA1 PHE 70 HA 0.03 0.31 0.68 -0.75 4.62 4.89 2dkpA1 PHE 70 HB2 0.01 0.02 0.16 -0.04 3.15 3.30 2dkpA1 PHE 70 HB3 0.04 -0.15 -0.13 -0.04 3.06 2.79 2dkpA1 PHE 70 HD2 0.01 0.03 -0.42 -0.04 7.28 6.86 2dkpA1 PHE 70 HE2 -0.20 0.04 -0.10 -0.04 7.38 7.08 2dkpA1 PHE 70 HZ -1.12 -0.04 -0.10 -0.04 7.32 6.01 2dkpA1 GLN 71 H 0.25 0.27 0.26 -0.55 8.47 8.69 2dkpA1 GLN 71 HA 0.06 0.24 0.93 -0.75 4.36 4.85 2dkpA1 GLN 71 HB2 0.02 0.12 -0.03 -0.04 2.15 2.22 2dkpA1 GLN 71 HB3 0.05 -0.05 0.19 -0.04 2.02 2.17 2dkpA1 GLN 71 HG2 0.05 -0.12 -0.12 -0.04 2.40 2.17 2dkpA1 GLN 71 HG3 0.04 0.09 -0.30 -0.04 2.39 2.17 2dkpA1 GLN 71 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 2dkpA1 GLN 71 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 2dkpA1 ILE 72 H 0.06 0.24 0.05 -0.55 8.25 8.05 2dkpA1 ILE 72 HA 0.12 0.20 0.66 -0.75 4.18 4.40 2dkpA1 ILE 72 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 2dkpA1 ILE 72 HG12 0.04 0.10 -0.03 -0.04 1.49 1.57 2dkpA1 ILE 72 HG13 -0.00 -0.08 -0.17 -0.04 1.21 0.92 2dkpA1 ILE 72 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.75 2dkpA1 ILE 72 HD13 0.09 -0.00 -0.27 -0.04 0.88 0.66 2dkpA1 ALA 73 H 0.10 0.54 0.36 -0.55 8.40 8.85 2dkpA1 ALA 73 HA 0.03 0.07 0.70 -0.75 4.34 4.39 2dkpA1 ALA 73 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 2dkpA1 LEU 74 H 0.04 0.11 0.13 -0.55 8.37 8.11 2dkpA1 LEU 74 HA 0.12 -0.01 0.52 -0.75 4.35 4.22 2dkpA1 LEU 74 HB2 0.03 -0.03 0.17 -0.04 1.64 1.77 2dkpA1 LEU 74 HB3 0.05 0.14 0.04 -0.04 1.64 1.83 2dkpA1 LEU 74 HG 0.01 -0.00 0.04 -0.04 1.64 1.65 2dkpA1 LEU 74 HD13 0.05 0.00 0.04 -0.04 0.93 0.97 2dkpA1 LEU 74 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2dkpA1 LEU 75 H 0.13 0.15 0.30 -0.55 8.37 8.41 2dkpA1 LEU 75 HA 0.10 0.02 0.35 -0.75 4.35 4.06 2dkpA1 LEU 75 HB2 0.14 -0.04 0.03 -0.04 1.64 1.72 2dkpA1 LEU 75 HB3 0.17 0.12 0.13 -0.04 1.64 2.01 2dkpA1 LEU 75 HG 0.18 0.14 0.14 -0.04 1.64 2.05 2dkpA1 LEU 75 HD13 0.22 0.01 -0.03 -0.04 0.93 1.08 2dkpA1 LEU 75 HD23 0.22 -0.04 -0.16 -0.04 0.89 0.87 2dkpA1 THR 76 H 0.10 0.08 0.14 -0.55 8.28 8.06 2dkpA1 THR 76 HA 0.06 0.27 0.84 -0.75 4.39 4.80 2dkpA1 THR 76 HB 0.05 0.18 -0.06 -0.04 4.32 4.44 2dkpA1 THR 76 HG23 0.05 -0.05 -0.08 -0.04 1.22 1.09 2dkpA1 SER 77 H 0.03 0.19 0.09 -0.55 8.46 8.22 2dkpA1 SER 77 HA 0.04 0.10 0.26 -0.75 4.49 4.14 2dkpA1 SER 77 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.95 2dkpA1 SER 77 HB3 -0.03 0.06 -0.01 -0.04 3.93 3.91 2dkpA1 GLU 78 H 0.00 0.04 -0.26 -0.55 8.60 7.84 2dkpA1 GLU 78 HA -0.08 0.07 0.35 -0.75 4.29 3.87 2dkpA1 GLU 78 HB2 0.03 -0.05 0.00 -0.04 2.09 2.03 2dkpA1 GLU 78 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 2dkpA1 GLU 78 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 2dkpA1 GLU 78 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.24 2dkpA1 ASP 79 H 0.08 0.06 -0.37 -0.55 8.40 7.62 2dkpA1 ASP 79 HA 0.12 0.16 0.62 -0.75 4.63 4.78 2dkpA1 ASP 79 HB2 0.19 -0.16 0.21 -0.04 2.71 2.91 2dkpA1 ASP 79 HB3 0.30 0.04 0.12 -0.04 2.70 3.12 2dkpA1 HIS 80 H 0.24 0.41 -0.65 -0.55 8.41 7.87 2dkpA1 HIS 80 HA 0.06 0.05 0.36 -0.75 4.63 4.35 2dkpA1 HIS 80 HB2 0.04 -0.08 0.05 -0.04 3.26 3.23 2dkpA1 HIS 80 HB3 0.03 0.22 0.13 -0.04 3.20 3.54 2dkpA1 HIS 80 HD2 0.02 -0.05 0.02 -0.04 6.97 6.92 2dkpA1 HIS 80 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 2dkpA1 ILE 81 H 0.13 0.62 -0.00 -0.55 8.25 8.45 2dkpA1 ILE 81 HA -0.03 0.02 0.44 -0.75 4.18 3.86 2dkpA1 ILE 81 HB 0.17 0.10 0.00 -0.04 1.89 2.12 2dkpA1 ILE 81 HG12 -0.07 -0.02 -0.08 -0.04 1.49 1.27 2dkpA1 ILE 81 HG13 0.05 0.02 -0.19 -0.04 1.21 1.05 2dkpA1 ILE 81 HG23 0.23 -0.02 -0.09 -0.04 0.93 1.01 2dkpA1 ILE 81 HD13 -0.09 0.01 -0.08 -0.04 0.88 0.68 2dkpA1 ASN 82 H -0.03 0.14 0.13 -0.55 8.53 8.22 2dkpA1 ASN 82 HA -0.03 0.07 0.29 -0.75 4.76 4.33 2dkpA1 ASN 82 HB2 0.02 -0.02 0.04 -0.04 2.88 2.87 2dkpA1 ASN 82 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 2dkpA1 ASN 82 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2dkpA1 ASN 82 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 2dkpA1 ARG 83 H 0.11 0.01 -0.35 -0.55 8.46 7.67 2dkpA1 ARG 83 HA -0.05 0.02 0.44 -0.75 4.34 3.99 2dkpA1 ARG 83 HB2 0.18 -0.06 0.04 -0.04 1.90 2.02 2dkpA1 ARG 83 HB3 -0.26 0.10 -0.01 -0.04 1.80 1.58 2dkpA1 ARG 83 HG2 -0.61 -0.01 -0.05 -0.04 1.67 0.96 2dkpA1 ARG 83 HG3 -0.29 0.05 -0.03 -0.04 1.67 1.36 2dkpA1 ARG 83 HD2 -0.01 -0.08 -0.18 -0.04 3.22 2.90 2dkpA1 ARG 83 HD3 0.17 -0.01 -0.03 -0.04 3.22 3.31 2dkpA1 LYS 84 H 0.01 0.18 0.27 -0.55 8.42 8.33 2dkpA1 LYS 84 HA 0.14 0.12 0.38 -0.75 4.32 4.21 2dkpA1 LYS 84 HB2 0.07 -0.00 0.10 -0.04 1.87 2.00 2dkpA1 LYS 84 HB3 0.33 -0.16 0.14 -0.04 1.79 2.06 2dkpA1 LYS 84 HG2 0.11 0.06 -0.01 -0.04 1.46 1.58 2dkpA1 LYS 84 HG3 0.06 0.13 0.07 -0.04 1.46 1.68 2dkpA1 LYS 84 HD2 0.18 -0.07 0.03 -0.04 1.69 1.79 2dkpA1 LYS 84 HD3 0.09 0.01 -0.00 -0.04 1.68 1.74 2dkpA1 LYS 84 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 2dkpA1 LYS 84 HE3 0.09 -0.04 0.02 -0.04 2.99 3.02 2dkpA1 TYR 85 H 0.34 0.11 0.13 -0.55 8.29 8.32 2dkpA1 TYR 85 HA 0.10 -0.02 0.31 -0.75 4.56 4.20 2dkpA1 TYR 85 HB2 0.03 0.26 -0.33 -0.04 3.06 2.98 2dkpA1 TYR 85 HB3 0.08 -0.04 0.05 -0.04 2.98 3.03 2dkpA1 TYR 85 HD2 0.05 -0.09 -0.28 -0.04 7.15 6.79 2dkpA1 TYR 85 HE2 0.03 -0.06 0.01 -0.04 6.85 6.79 2dkpA1 ALA 86 H 0.19 0.10 -0.03 -0.55 8.40 8.11 2dkpA1 ALA 86 HA 0.18 0.11 0.97 -0.75 4.34 4.84 2dkpA1 ALA 86 HB3 0.12 0.07 -0.13 -0.04 1.41 1.43 2dkpA1 PHE 87 H -0.44 0.76 0.39 -0.55 8.34 8.49 2dkpA1 PHE 87 HA 0.07 0.09 1.00 -0.75 4.62 5.03 2dkpA1 PHE 87 HB2 0.06 0.04 0.05 -0.04 3.15 3.26 2dkpA1 PHE 87 HB3 0.06 -0.03 -0.09 -0.04 3.06 2.96 2dkpA1 PHE 87 HD2 0.12 -0.03 -0.22 -0.04 7.28 7.11 2dkpA1 PHE 87 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.17 2dkpA1 PHE 87 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 2dkpA1 LYS 88 H 0.15 0.44 0.29 -0.55 8.42 8.75 2dkpA1 LYS 88 HA -0.40 0.11 0.95 -0.75 4.32 4.23 2dkpA1 LYS 88 HB2 -0.99 0.17 0.08 -0.04 1.87 1.09 2dkpA1 LYS 88 HB3 -0.72 -0.05 -0.09 -0.04 1.79 0.89 2dkpA1 LYS 88 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.29 2dkpA1 LYS 88 HG3 -0.08 0.01 -0.07 -0.04 1.46 1.29 2dkpA1 LYS 88 HD2 -0.24 0.05 -0.13 -0.04 1.69 1.33 2dkpA1 LYS 88 HD3 -0.03 -0.09 -0.07 -0.04 1.68 1.45 2dkpA1 LYS 88 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 2dkpA1 LYS 88 HE3 0.01 0.04 -0.13 -0.04 2.99 2.87 2dkpA1 ALA 89 H -0.20 0.54 0.09 -0.55 8.40 8.28 2dkpA1 ALA 89 HA 0.14 0.45 0.93 -0.75 4.34 5.11 2dkpA1 ALA 89 HB3 0.04 -0.02 -0.11 -0.04 1.41 1.27 2dkpA1 ALA 90 H 0.17 0.47 0.29 -0.55 8.40 8.79 2dkpA1 ALA 90 HA 0.18 0.09 0.78 -0.75 4.34 4.64 2dkpA1 ALA 90 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2dkpA1 HIS 91 H 0.13 0.23 0.02 -0.55 8.41 8.24 2dkpA1 HIS 91 HA -0.29 0.38 0.86 -0.75 4.63 4.83 2dkpA1 HIS 91 HB2 -1.07 0.00 -0.26 -0.04 3.26 1.90 2dkpA1 HIS 91 HB3 -0.25 -0.08 -0.22 -0.04 3.20 2.61 2dkpA1 HIS 91 HD2 -1.78 0.03 -0.26 -0.04 6.97 4.92 2dkpA1 HIS 91 HE1 -0.16 -0.00 -0.04 -0.04 7.75 7.50 2dkpA1 PRO 92 HA -0.05 0.11 0.51 -0.51 4.44 4.50 2dkpA1 PRO 92 HB2 -0.09 0.02 0.00 -0.04 2.28 2.16 2dkpA1 PRO 92 HB3 -0.12 0.04 0.09 -0.04 2.02 2.00 2dkpA1 PRO 92 HG2 -0.34 -0.10 0.15 -0.04 2.03 1.70 2dkpA1 PRO 92 HG3 -0.29 0.13 0.11 -0.04 2.03 1.94 2dkpA1 PRO 92 HD2 -1.74 0.06 0.22 -0.04 3.68 2.18 2dkpA1 PRO 92 HD3 -0.47 0.35 0.22 -0.04 3.65 3.71 2dkpA1 ASN 93 H 0.03 0.17 0.03 -0.55 8.53 8.21 2dkpA1 ASN 93 HA 0.05 0.17 0.66 -0.75 4.76 4.88 2dkpA1 ASN 93 HB2 0.18 -0.01 0.09 -0.04 2.88 3.10 2dkpA1 ASN 93 HB3 0.06 -0.00 0.15 -0.04 2.79 2.96 2dkpA1 ASN 93 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 2dkpA1 ASN 93 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 2dkpA1 MET 94 H 0.24 0.15 -0.82 -0.55 8.47 7.49 2dkpA1 MET 94 HA 0.03 0.13 0.59 -0.75 4.52 4.51 2dkpA1 MET 94 HB2 -0.74 -0.05 -0.15 -0.04 2.15 1.17 2dkpA1 MET 94 HB3 -0.00 -0.04 0.08 -0.04 2.03 2.03 2dkpA1 MET 94 HG2 -0.05 0.04 0.10 -0.04 2.63 2.68 2dkpA1 MET 94 HG3 -0.31 0.00 -0.30 -0.04 2.56 1.91 2dkpA1 MET 94 HE3 -0.73 -0.01 -0.06 -0.04 2.10 1.26 2dkpA1 ARG 95 H 0.18 0.05 0.08 -0.55 8.46 8.21 2dkpA1 ARG 95 HA 0.12 0.21 0.69 -0.75 4.34 4.61 2dkpA1 ARG 95 HB2 0.09 -0.04 0.16 -0.04 1.90 2.07 2dkpA1 ARG 95 HB3 0.07 0.02 0.06 -0.04 1.80 1.92 2dkpA1 ARG 95 HG2 0.16 -0.04 0.04 -0.04 1.67 1.78 2dkpA1 ARG 95 HG3 0.20 0.04 -0.25 -0.04 1.67 1.62 2dkpA1 ARG 95 HD2 -0.15 -0.05 -0.05 -0.04 3.22 2.94 2dkpA1 ARG 95 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 2dkpA1 THR 96 H 0.15 0.11 0.16 -0.55 8.28 8.15 2dkpA1 THR 96 HA 0.29 0.30 0.96 -0.75 4.39 5.18 2dkpA1 THR 96 HB 0.18 -0.05 0.14 -0.04 4.32 4.56 2dkpA1 THR 96 HG23 -0.11 0.04 -0.20 -0.04 1.22 0.91 2dkpA1 TYR 97 H 0.35 0.67 0.36 -0.55 8.29 9.12 2dkpA1 TYR 97 HA -0.11 0.20 0.67 -0.75 4.56 4.56 2dkpA1 TYR 97 HB2 -0.42 0.01 0.09 -0.04 3.06 2.70 2dkpA1 TYR 97 HB3 -0.85 -0.06 0.07 -0.04 2.98 2.10 2dkpA1 TYR 97 HD2 0.06 -0.01 -0.23 -0.04 7.15 6.93 2dkpA1 TYR 97 HE2 0.14 -0.05 -0.11 -0.04 6.85 6.79 2dkpA1 TYR 98 H -0.55 0.22 0.24 -0.55 8.29 7.65 2dkpA1 TYR 98 HA -0.36 0.18 0.96 -0.75 4.56 4.58 2dkpA1 TYR 98 HB2 -0.45 -0.03 0.05 -0.04 3.06 2.59 2dkpA1 TYR 98 HB3 -0.20 0.03 -0.04 -0.04 2.98 2.74 2dkpA1 TYR 98 HD2 -0.13 -0.00 -0.32 -0.04 7.15 6.66 2dkpA1 TYR 98 HE2 -0.03 -0.01 -0.10 -0.04 6.85 6.67 2dkpA1 PHE 99 H -0.36 0.63 0.25 -0.55 8.34 8.30 2dkpA1 PHE 99 HA -0.07 0.38 1.10 -0.75 4.62 5.29 2dkpA1 PHE 99 HB2 -1.36 -0.07 -0.00 -0.04 3.15 1.68 2dkpA1 PHE 99 HB3 -0.58 0.02 0.01 -0.04 3.06 2.47 2dkpA1 PHE 99 HD2 -0.37 0.04 -0.20 -0.04 7.28 6.71 2dkpA1 PHE 99 HE2 -0.28 0.01 -0.18 -0.04 7.38 6.89 2dkpA1 PHE 99 HZ -0.36 0.03 -0.14 -0.04 7.32 6.81 2dkpA1 CYS 100 H 0.08 0.43 0.29 -0.55 8.50 8.75 2dkpA1 CYS 100 HA -0.06 0.14 0.99 -0.75 4.58 4.90 2dkpA1 CYS 100 HB2 -0.20 0.19 -0.02 -0.04 2.97 2.90 2dkpA1 CYS 100 HB3 -0.22 -0.04 -0.20 -0.04 2.97 2.47 2dkpA1 THR 101 H 0.10 0.45 0.20 -0.55 8.28 8.47 2dkpA1 THR 101 HA 0.24 0.18 0.91 -0.75 4.39 4.97 2dkpA1 THR 101 HB 0.23 -0.32 0.10 -0.04 4.32 4.29 2dkpA1 THR 101 HG23 0.39 0.05 -0.44 -0.04 1.22 1.19 2dkpA1 ASP 102 H 0.17 0.04 0.16 -0.55 8.40 8.22 2dkpA1 ASP 102 HA -0.02 0.21 0.64 -0.75 4.63 4.70 2dkpA1 ASP 102 HB2 0.10 -0.11 0.14 -0.04 2.71 2.80 2dkpA1 ASP 102 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 2dkpA1 THR 103 H 0.12 -0.05 0.07 -0.55 8.28 7.87 2dkpA1 THR 103 HA 0.02 0.35 0.85 -0.75 4.39 4.85 2dkpA1 THR 103 HB 0.09 -0.14 0.21 -0.04 4.32 4.44 2dkpA1 THR 103 HG23 0.02 0.04 -0.13 -0.04 1.22 1.11 2dkpA1 GLY 104 H 0.25 0.20 0.15 -0.55 8.43 8.48 2dkpA1 GLY 104 HA2 0.28 0.20 0.47 -0.51 4.01 4.45 2dkpA1 GLY 104 HA3 0.20 0.11 0.34 -0.51 4.01 4.15 2dkpA1 LYS 105 H 0.11 0.09 -0.03 -0.55 8.42 8.04 2dkpA1 LYS 105 HA 0.04 0.14 0.44 -0.75 4.32 4.19 2dkpA1 LYS 105 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 2dkpA1 LYS 105 HB3 0.05 -0.08 0.12 -0.04 1.79 1.84 2dkpA1 LYS 105 HG2 0.01 0.01 0.01 -0.04 1.46 1.46 2dkpA1 LYS 105 HG3 0.02 0.07 0.00 -0.04 1.46 1.51 2dkpA1 LYS 105 HD2 0.00 -0.06 -0.50 -0.04 1.69 1.09 2dkpA1 LYS 105 HD3 -0.02 0.07 -0.11 -0.04 1.68 1.59 2dkpA1 LYS 105 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.86 2dkpA1 LYS 105 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 2dkpA1 GLU 106 H 0.10 0.09 -0.10 -0.55 8.60 8.14 2dkpA1 GLU 106 HA 0.06 0.09 0.27 -0.75 4.29 3.95 2dkpA1 GLU 106 HB2 0.17 -0.10 0.06 -0.04 2.09 2.19 2dkpA1 GLU 106 HB3 0.24 0.10 0.03 -0.04 1.99 2.31 2dkpA1 GLU 106 HG2 0.09 -0.03 0.08 -0.04 2.34 2.44 2dkpA1 GLU 106 HG3 0.13 -0.03 0.09 -0.04 2.34 2.48 2dkpA1 MET 107 H 0.17 0.08 -1.18 -0.55 8.47 6.99 2dkpA1 MET 107 HA 0.42 0.08 0.54 -0.75 4.52 4.81 2dkpA1 MET 107 HB2 0.34 0.08 0.03 -0.04 2.15 2.57 2dkpA1 MET 107 HB3 0.18 0.17 0.14 -0.04 2.03 2.48 2dkpA1 MET 107 HG2 0.03 0.01 -0.22 -0.04 2.63 2.41 2dkpA1 MET 107 HG3 0.06 -0.11 -0.15 -0.04 2.56 2.31 2dkpA1 MET 107 HE3 -0.05 -0.01 -0.08 -0.04 2.10 1.92 2dkpA1 GLU 108 H 0.06 0.47 0.23 -0.55 8.60 8.82 2dkpA1 GLU 108 HA -0.04 -0.00 0.46 -0.75 4.29 3.94 2dkpA1 GLU 108 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 2dkpA1 GLU 108 HB3 0.00 0.07 0.20 -0.04 1.99 2.22 2dkpA1 GLU 108 HG2 -0.01 0.09 0.10 -0.04 2.34 2.48 2dkpA1 GLU 108 HG3 -0.03 -0.00 -0.31 -0.04 2.34 1.95 2dkpA1 LEU 109 H -0.01 0.52 -0.27 -0.55 8.37 8.06 2dkpA1 LEU 109 HA -0.11 0.07 0.33 -0.75 4.35 3.88 2dkpA1 LEU 109 HB2 -0.28 0.09 -0.09 -0.04 1.64 1.32 2dkpA1 LEU 109 HB3 -0.27 0.02 -0.05 -0.04 1.64 1.31 2dkpA1 LEU 109 HG -0.05 0.08 -0.22 -0.04 1.64 1.42 2dkpA1 LEU 109 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2dkpA1 LEU 109 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 2dkpA1 TRP 110 H 0.10 0.24 -0.49 -0.55 7.97 7.27 2dkpA1 TRP 110 HA -0.07 0.08 0.51 -0.75 4.62 4.39 2dkpA1 TRP 110 HB2 0.09 0.13 0.14 -0.04 3.23 3.55 2dkpA1 TRP 110 HB3 0.05 -0.03 -0.08 -0.04 3.23 3.13 2dkpA1 TRP 110 HD1 0.08 0.16 -0.01 -0.04 7.22 7.41 2dkpA1 TRP 110 HE1 -0.02 -0.02 -0.17 -0.04 10.20 9.94 2dkpA1 TRP 110 HE3 -0.12 -0.04 0.03 -0.04 7.59 7.41 2dkpA1 TRP 110 HZ2 -0.17 0.04 -0.13 -0.04 7.44 7.14 2dkpA1 TRP 110 HZ3 -0.12 0.00 -0.10 -0.04 7.13 6.87 2dkpA1 TRP 110 HH2 -0.18 -0.04 -0.23 -0.04 7.19 6.71 2dkpA1 MET 111 H -0.02 0.64 -0.02 -0.55 8.47 8.52 2dkpA1 MET 111 HA -0.25 0.01 0.37 -0.75 4.52 3.90 2dkpA1 MET 111 HB2 -0.17 -0.00 0.18 -0.04 2.15 2.12 2dkpA1 MET 111 HB3 -0.21 0.00 -0.04 -0.04 2.03 1.74 2dkpA1 MET 111 HG2 -0.89 0.08 0.00 -0.04 2.63 1.78 2dkpA1 MET 111 HG3 -0.41 -0.03 -0.10 -0.04 2.56 1.98 2dkpA1 MET 111 HE3 -0.18 -0.00 -0.15 -0.04 2.10 1.72 2dkpA1 LYS 112 H -0.07 0.44 0.04 -0.55 8.42 8.28 2dkpA1 LYS 112 HA -0.05 -0.01 0.29 -0.75 4.32 3.80 2dkpA1 LYS 112 HB2 -0.06 0.09 0.04 -0.04 1.87 1.91 2dkpA1 LYS 112 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.67 2dkpA1 LYS 112 HG2 -0.05 -0.02 0.14 -0.04 1.46 1.49 2dkpA1 LYS 112 HG3 -0.04 -0.05 -0.02 -0.04 1.46 1.31 2dkpA1 LYS 112 HD2 -0.03 0.02 0.02 -0.04 1.69 1.65 2dkpA1 LYS 112 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 2dkpA1 LYS 112 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2dkpA1 LYS 112 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 2dkpA1 ALA 113 H -0.03 0.13 -0.90 -0.55 8.40 7.05 2dkpA1 ALA 113 HA -0.02 0.07 0.55 -0.75 4.34 4.19 2dkpA1 ALA 113 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2dkpA1 MET 114 H 0.07 0.66 0.16 -0.55 8.47 8.82 2dkpA1 MET 114 HA 0.02 -0.03 0.31 -0.75 4.52 4.06 2dkpA1 MET 114 HB2 -0.04 0.05 0.18 -0.04 2.15 2.31 2dkpA1 MET 114 HB3 -0.04 -0.05 -0.06 -0.04 2.03 1.83 2dkpA1 MET 114 HG2 -0.04 -0.06 0.00 -0.04 2.63 2.49 2dkpA1 MET 114 HG3 0.19 0.17 0.08 -0.04 2.56 2.96 2dkpA1 MET 114 HE3 -0.65 -0.01 -0.10 -0.04 2.10 1.30 2dkpA1 LEU 115 H -0.04 0.63 -0.17 -0.55 8.37 8.24 2dkpA1 LEU 115 HA -0.01 -0.03 0.38 -0.75 4.35 3.94 2dkpA1 LEU 115 HB2 -0.04 0.18 -0.08 -0.04 1.64 1.65 2dkpA1 LEU 115 HB3 -0.03 0.01 -0.09 -0.04 1.64 1.49 2dkpA1 LEU 115 HG -0.05 -0.02 -0.07 -0.04 1.64 1.46 2dkpA1 LEU 115 HD13 -0.02 0.02 0.05 -0.04 0.93 0.93 2dkpA1 LEU 115 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 2dkpA1 ASP 116 H -0.02 0.40 -0.31 -0.55 8.40 7.93 2dkpA1 ASP 116 HA -0.01 -0.04 0.36 -0.75 4.63 4.19 2dkpA1 ASP 116 HB2 -0.01 0.18 0.29 -0.04 2.71 3.13 2dkpA1 ASP 116 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.67 2dkpA1 ALA 117 H 0.00 0.50 -0.52 -0.55 8.40 7.84 2dkpA1 ALA 117 HA 0.01 0.08 0.80 -0.75 4.34 4.47 2dkpA1 ALA 117 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2dkpA1 ALA 118 H 0.01 0.46 0.12 -0.55 8.40 8.43 2dkpA1 ALA 118 HA 0.03 0.12 0.09 -0.75 4.34 3.83 2dkpA1 ALA 118 HB3 0.04 0.01 0.03 -0.04 1.41 1.44 2dkpA1 LEU 119 H 0.00 0.59 0.11 -0.55 8.37 8.52 2dkpA1 LEU 119 HA -0.00 -0.04 0.32 -0.75 4.35 3.87 2dkpA1 LEU 119 HB2 -0.01 -0.10 0.04 -0.04 1.64 1.54 2dkpA1 LEU 119 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 2dkpA1 LEU 119 HG -0.00 0.03 -0.20 -0.04 1.64 1.43 2dkpA1 LEU 119 HD13 -0.00 -0.05 -0.23 -0.04 0.93 0.61 2dkpA1 LEU 119 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2dkpA1 VAL 120 H 0.00 0.06 -0.96 -0.55 8.24 6.79 2dkpA1 VAL 120 HA -0.00 -0.15 0.32 -0.75 4.13 3.54 2dkpA1 VAL 120 HB 0.00 0.18 0.20 -0.04 2.12 2.45 2dkpA1 VAL 120 HG13 -0.00 -0.08 -0.05 -0.04 0.97 0.80 2dkpA1 VAL 120 HG23 0.00 -0.05 0.13 -0.04 0.95 0.99 2dkpA1 GLN 121 H -0.01 0.02 0.12 -0.55 8.47 8.06 2dkpA1 GLN 121 HA -0.02 0.31 0.92 -0.75 4.36 4.82 2dkpA1 GLN 121 HB2 -0.01 -0.08 0.23 -0.04 2.15 2.25 2dkpA1 GLN 121 HB3 -0.01 -0.05 0.21 -0.04 2.02 2.13 2dkpA1 GLN 121 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.36 2dkpA1 GLN 121 HG3 -0.01 -0.10 0.05 -0.04 2.39 2.29 2dkpA1 GLN 121 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.94 2dkpA1 GLN 121 HE22 -0.01 -0.09 0.01 -0.04 7.69 7.56 2dkpA1 THR 122 H -0.02 0.47 -0.28 -0.55 8.28 7.91 2dkpA1 THR 122 HA -0.01 0.12 0.92 -0.75 4.39 4.66 2dkpA1 THR 122 HB -0.01 -0.04 -0.13 -0.04 4.32 4.11 2dkpA1 THR 122 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2dkpA1 SER 123 H -0.02 0.22 0.06 -0.55 8.46 8.17 2dkpA1 SER 123 HA -0.03 0.04 0.54 -0.75 4.49 4.29 2dkpA1 SER 123 HB2 -0.06 0.20 -0.29 -0.04 3.95 3.77 2dkpA1 SER 123 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.79 2dkpA1 GLY 124 H -0.02 0.23 0.13 -0.55 8.43 8.22 2dkpA1 GLY 124 HA2 -0.02 0.08 0.52 -0.51 4.01 4.08 2dkpA1 GLY 124 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 2dkpA1 PRO 125 HA -0.00 0.10 0.51 -0.51 4.44 4.54 2dkpA1 PRO 125 HB2 -0.00 0.02 0.09 -0.04 2.28 2.34 2dkpA1 PRO 125 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2dkpA1 PRO 125 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.99 2dkpA1 PRO 125 HG3 -0.01 0.04 0.05 -0.04 2.03 2.08 2dkpA1 PRO 125 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 2dkpA1 PRO 125 HD3 -0.01 0.13 0.16 -0.04 3.65 3.89 2dkpA1 SER 126 H 0.00 0.24 0.20 -0.55 8.46 8.35 2dkpA1 SER 126 HA 0.00 0.11 0.57 -0.75 4.49 4.41 2dkpA1 SER 126 HB2 0.00 -0.01 0.04 -0.04 3.95 3.95 2dkpA1 SER 126 HB3 0.00 0.14 -0.28 -0.04 3.93 3.75 2dkpA1 SER 127 H 0.00 0.16 0.10 -0.55 8.46 8.18 2dkpA1 SER 127 HA 0.00 0.07 0.55 -0.75 4.49 4.36 2dkpA1 SER 127 HB2 0.00 -0.01 0.13 -0.04 3.95 4.04 2dkpA1 SER 127 HB3 0.00 0.01 0.22 -0.04 3.93 4.12 2dkpA1 GLY 128 H 0.00 0.34 0.22 -0.55 8.43 8.44 2dkpA1 GLY 128 HA2 0.00 0.04 0.18 -0.51 4.01 3.73 2dkpA1 GLY 128 HA3 0.00 0.17 0.38 -0.51 4.01 4.05