============================================================================= 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 4.208 4.399 7.292 -99.200 -91.000 TRP6 26 1.020 4.152 6.405 6.053 -99.200 -91.000 TYR 28 0.840 10.476 0.361 3.167 -99.200 -91.000 TRP 38 1.040 14.712 -0.363 -2.757 -99.200 -91.000 TRP6 38 1.020 13.290 -2.017 -3.654 -99.200 -91.000 TRP 42 1.040 -0.763 4.709 5.515 -99.200 -91.000 TRP6 42 1.020 0.164 3.140 7.013 -99.200 -91.000 PHE 43 1.000 2.527 1.424 -1.489 -99.200 -91.000 PHE 51 1.000 -7.639 1.799 -3.201 -99.200 -91.000 TYR 52 0.840 -0.277 5.453 -4.702 -99.200 -91.000 TYR 53 0.840 -4.353 6.553 1.414 -99.200 -91.000 PHE 70 1.000 0.906 -3.399 -11.322 -99.200 -91.000 HIS 80 0.900 22.230 -10.494 -11.497 -99.200 -91.000 TYR 85 0.840 13.477 -12.875 3.207 -99.200 -91.000 PHE 87 1.000 6.671 -8.292 -3.070 -99.200 -91.000 HIS 91 0.900 -1.225 -3.019 -15.445 -99.200 -91.000 TYR 97 0.840 4.178 0.195 -10.687 -99.200 -91.000 TYR 98 0.840 11.551 -5.072 -10.399 -99.200 -91.000 PHE 99 1.000 5.226 -2.747 -5.506 -99.200 -91.000 TRP 110 1.040 3.313 -4.970 2.497 -99.200 -91.000 TRP6 110 1.020 1.251 -3.885 2.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkpA4 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 2dkpA4 GLY 1 HA3 -0.00 -0.03 0.10 -0.51 4.01 3.57 2dkpA4 SER 2 H -0.00 0.18 0.03 -0.55 8.46 8.12 2dkpA4 SER 2 HA -0.00 0.15 0.92 -0.75 4.49 4.81 2dkpA4 SER 2 HB2 0.00 0.04 -0.12 -0.04 3.95 3.83 2dkpA4 SER 2 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 2dkpA4 SER 3 H -0.00 0.17 0.08 -0.55 8.46 8.16 2dkpA4 SER 3 HA -0.00 0.04 0.35 -0.75 4.49 4.13 2dkpA4 SER 3 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.05 2dkpA4 SER 3 HB3 -0.00 0.02 0.13 -0.04 3.93 4.03 2dkpA4 GLY 4 H 0.00 0.00 -0.18 -0.55 8.43 7.71 2dkpA4 GLY 4 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2dkpA4 GLY 4 HA3 0.00 0.22 0.79 -0.51 4.01 4.51 2dkpA4 SER 5 H 0.00 0.25 0.14 -0.55 8.46 8.31 2dkpA4 SER 5 HA 0.00 0.14 0.86 -0.75 4.49 4.74 2dkpA4 SER 5 HB2 0.00 -0.04 -0.16 -0.04 3.95 3.71 2dkpA4 SER 5 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2dkpA4 SER 6 H 0.00 0.21 0.18 -0.55 8.46 8.31 2dkpA4 SER 6 HA 0.00 0.21 0.88 -0.75 4.49 4.83 2dkpA4 SER 6 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2dkpA4 SER 6 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2dkpA4 GLY 7 H 0.00 0.24 0.15 -0.55 8.43 8.27 2dkpA4 GLY 7 HA2 0.00 0.07 0.40 -0.51 4.01 3.97 2dkpA4 GLY 7 HA3 0.00 0.05 0.40 -0.51 4.01 3.95 2dkpA4 LYS 8 H 0.00 0.16 0.14 -0.55 8.42 8.17 2dkpA4 LYS 8 HA 0.00 0.22 0.94 -0.75 4.32 4.73 2dkpA4 LYS 8 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 2dkpA4 LYS 8 HB3 0.00 0.05 0.04 -0.04 1.79 1.84 2dkpA4 LYS 8 HG2 0.00 -0.01 -0.30 -0.04 1.46 1.11 2dkpA4 LYS 8 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 2dkpA4 LYS 8 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 2dkpA4 LYS 8 HD3 0.00 0.00 0.05 -0.04 1.68 1.70 2dkpA4 LYS 8 HE2 0.00 -0.04 0.14 -0.04 2.99 3.05 2dkpA4 LYS 8 HE3 0.00 0.10 0.01 -0.04 2.99 3.06 2dkpA4 ARG 9 H 0.00 0.14 0.13 -0.55 8.46 8.18 2dkpA4 ARG 9 HA 0.00 0.10 0.67 -0.75 4.34 4.36 2dkpA4 ARG 9 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 2dkpA4 ARG 9 HB3 0.00 -0.02 0.14 -0.04 1.80 1.89 2dkpA4 ARG 9 HG2 0.00 0.02 0.06 -0.04 1.67 1.70 2dkpA4 ARG 9 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 2dkpA4 ARG 9 HD2 0.01 0.12 -0.48 -0.04 3.22 2.82 2dkpA4 ARG 9 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 2dkpA4 SER 10 H 0.01 0.19 0.19 -0.55 8.46 8.30 2dkpA4 SER 10 HA 0.01 0.13 0.81 -0.75 4.49 4.69 2dkpA4 SER 10 HB2 0.01 -0.10 0.03 -0.04 3.95 3.84 2dkpA4 SER 10 HB3 0.00 -0.00 -0.06 -0.04 3.93 3.83 2dkpA4 ASN 11 H 0.01 0.01 0.14 -0.55 8.53 8.14 2dkpA4 ASN 11 HA 0.01 0.21 0.83 -0.75 4.76 5.05 2dkpA4 ASN 11 HB2 0.01 0.01 0.07 -0.04 2.88 2.92 2dkpA4 ASN 11 HB3 0.01 -0.11 0.17 -0.04 2.79 2.82 2dkpA4 ASN 11 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.89 2dkpA4 ASN 11 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2dkpA4 SER 12 H 0.01 -0.04 0.12 -0.55 8.46 8.00 2dkpA4 SER 12 HA 0.01 0.08 0.37 -0.75 4.49 4.20 2dkpA4 SER 12 HB2 0.01 -0.05 0.08 -0.04 3.95 3.94 2dkpA4 SER 12 HB3 0.01 0.07 0.09 -0.04 3.93 4.05 2dkpA4 ILE 13 H 0.02 0.12 0.16 -0.55 8.25 8.00 2dkpA4 ILE 13 HA 0.03 0.23 0.89 -0.75 4.18 4.58 2dkpA4 ILE 13 HB 0.10 -0.07 0.03 -0.04 1.89 1.91 2dkpA4 ILE 13 HG12 0.04 0.07 -0.05 -0.04 1.49 1.51 2dkpA4 ILE 13 HG13 0.03 0.01 -0.30 -0.04 1.21 0.90 2dkpA4 ILE 13 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.89 2dkpA4 ILE 13 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 2dkpA4 LYS 14 H 0.02 0.22 0.10 -0.55 8.42 8.20 2dkpA4 LYS 14 HA -0.06 0.17 0.92 -0.75 4.32 4.59 2dkpA4 LYS 14 HB2 -0.02 0.01 -0.15 -0.04 1.87 1.68 2dkpA4 LYS 14 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.73 2dkpA4 LYS 14 HG2 -0.05 0.01 -0.02 -0.04 1.46 1.36 2dkpA4 LYS 14 HG3 -0.03 0.00 -0.09 -0.04 1.46 1.31 2dkpA4 LYS 14 HD2 -0.04 -0.06 -0.34 -0.04 1.69 1.20 2dkpA4 LYS 14 HD3 -0.08 0.06 -0.82 -0.04 1.68 0.80 2dkpA4 LYS 14 HE2 -0.04 0.02 -0.16 -0.04 2.99 2.76 2dkpA4 LYS 14 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.85 2dkpA4 ARG 15 H -0.23 0.18 0.04 -0.55 8.46 7.90 2dkpA4 ARG 15 HA -0.29 0.12 0.68 -0.75 4.34 4.09 2dkpA4 ARG 15 HB2 -1.88 0.02 -0.10 -0.04 1.90 -0.10 2dkpA4 ARG 15 HB3 -0.57 -0.02 0.07 -0.04 1.80 1.23 2dkpA4 ARG 15 HG2 -0.24 0.01 -0.45 -0.04 1.67 0.95 2dkpA4 ARG 15 HG3 -0.35 0.03 -0.29 -0.04 1.67 1.01 2dkpA4 ARG 15 HD2 -0.68 -0.01 -0.17 -0.04 3.22 2.31 2dkpA4 ARG 15 HD3 -0.24 -0.03 -0.13 -0.04 3.22 2.78 2dkpA4 ASN 16 H -0.08 0.18 0.08 -0.55 8.53 8.17 2dkpA4 ASN 16 HA -0.05 0.09 0.35 -0.75 4.76 4.40 2dkpA4 ASN 16 HB2 -0.02 0.05 0.12 -0.04 2.88 2.99 2dkpA4 ASN 16 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.82 2dkpA4 ASN 16 HD21 -0.01 -0.11 -0.08 -0.04 7.03 6.79 2dkpA4 ASN 16 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 2dkpA4 PRO 17 HA -0.04 0.09 0.30 -0.51 4.44 4.29 2dkpA4 PRO 17 HB2 -0.02 -0.07 0.10 -0.04 2.28 2.25 2dkpA4 PRO 17 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2dkpA4 PRO 17 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 2dkpA4 PRO 17 HG3 -0.03 0.09 0.12 -0.04 2.03 2.16 2dkpA4 PRO 17 HD2 -0.03 0.00 0.20 -0.04 3.68 3.81 2dkpA4 PRO 17 HD3 -0.05 0.34 0.29 -0.04 3.65 4.18 2dkpA4 ASN 18 H -0.02 0.05 -0.12 -0.55 8.53 7.89 2dkpA4 ASN 18 HA -0.01 0.04 0.30 -0.75 4.76 4.34 2dkpA4 ASN 18 HB2 -0.01 -0.03 -0.04 -0.04 2.88 2.75 2dkpA4 ASN 18 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 2dkpA4 ASN 18 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 2dkpA4 ASN 18 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 2dkpA4 ALA 19 H -0.01 -0.03 -0.56 -0.55 8.40 7.24 2dkpA4 ALA 19 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 2dkpA4 ALA 19 HB3 0.00 -0.04 0.02 -0.04 1.41 1.35 2dkpA4 PRO 20 HA 0.00 0.12 0.59 -0.51 4.44 4.64 2dkpA4 PRO 20 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2dkpA4 PRO 20 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2dkpA4 PRO 20 HG2 0.01 -0.04 0.17 -0.04 2.03 2.12 2dkpA4 PRO 20 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2dkpA4 PRO 20 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 2dkpA4 PRO 20 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 2dkpA4 VAL 21 H 0.00 0.20 0.18 -0.55 8.24 8.08 2dkpA4 VAL 21 HA 0.02 0.05 0.56 -0.75 4.13 4.01 2dkpA4 VAL 21 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 2dkpA4 VAL 21 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.62 2dkpA4 VAL 21 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2dkpA4 VAL 22 H 0.01 0.58 0.42 -0.55 8.24 8.69 2dkpA4 VAL 22 HA -0.04 0.07 0.48 -0.75 4.13 3.89 2dkpA4 VAL 22 HB -0.03 -0.02 0.21 -0.04 2.12 2.24 2dkpA4 VAL 22 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 2dkpA4 VAL 22 HG23 0.00 0.00 0.07 -0.04 0.95 0.98 2dkpA4 ARG 23 H -0.08 0.23 0.13 -0.55 8.46 8.18 2dkpA4 ARG 23 HA -0.19 0.12 0.51 -0.75 4.34 4.02 2dkpA4 ARG 23 HB2 -0.31 0.18 -0.18 -0.04 1.90 1.55 2dkpA4 ARG 23 HB3 -0.55 -0.05 -0.03 -0.04 1.80 1.13 2dkpA4 ARG 23 HG2 -0.68 -0.02 -0.31 -0.04 1.67 0.62 2dkpA4 ARG 23 HG3 -0.43 0.03 -0.04 -0.04 1.67 1.19 2dkpA4 ARG 23 HD2 -0.80 0.13 -0.30 -0.04 3.22 2.21 2dkpA4 ARG 23 HD3 -2.42 -0.05 -0.24 -0.04 3.22 0.47 2dkpA4 ARG 24 H -0.18 0.26 0.07 -0.55 8.46 8.06 2dkpA4 ARG 24 HA -0.22 0.14 1.01 -0.75 4.34 4.51 2dkpA4 ARG 24 HB2 -0.42 0.09 0.05 -0.04 1.90 1.58 2dkpA4 ARG 24 HB3 -0.12 -0.04 -0.01 -0.04 1.80 1.59 2dkpA4 ARG 24 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2dkpA4 ARG 24 HG3 0.11 -0.01 0.17 -0.04 1.67 1.90 2dkpA4 ARG 24 HD2 0.42 0.00 -0.02 -0.04 3.22 3.59 2dkpA4 ARG 24 HD3 0.11 0.02 -0.04 -0.04 3.22 3.27 2dkpA4 GLY 25 H -0.14 0.32 0.12 -0.55 8.43 8.18 2dkpA4 GLY 25 HA2 0.15 0.11 0.65 -0.51 4.01 4.40 2dkpA4 GLY 25 HA3 0.13 0.03 0.24 -0.51 4.01 3.90 2dkpA4 TRP 26 H 0.81 0.14 0.15 -0.55 7.97 8.52 2dkpA4 TRP 26 HA 0.42 0.15 0.65 -0.75 4.62 5.09 2dkpA4 TRP 26 HB2 0.21 -0.04 0.23 -0.04 3.23 3.59 2dkpA4 TRP 26 HB3 0.15 0.03 0.06 -0.04 3.23 3.43 2dkpA4 TRP 26 HD1 0.40 0.00 0.09 -0.04 7.22 7.67 2dkpA4 TRP 26 HE1 -0.39 0.02 0.02 -0.04 10.20 9.81 2dkpA4 TRP 26 HE3 0.27 0.04 -0.38 -0.04 7.59 7.48 2dkpA4 TRP 26 HZ2 -0.26 -0.11 0.06 -0.04 7.44 7.10 2dkpA4 TRP 26 HZ3 0.19 0.14 -0.07 -0.04 7.13 7.35 2dkpA4 TRP 26 HH2 0.05 -0.05 0.12 -0.04 7.19 7.27 2dkpA4 LEU 27 H 0.24 0.20 0.54 -0.55 8.37 8.81 2dkpA4 LEU 27 HA -0.24 0.11 0.77 -0.75 4.35 4.23 2dkpA4 LEU 27 HB2 -0.79 0.02 0.06 -0.04 1.64 0.89 2dkpA4 LEU 27 HB3 -1.10 -0.02 0.07 -0.04 1.64 0.54 2dkpA4 LEU 27 HG -0.50 0.09 -0.04 -0.04 1.64 1.15 2dkpA4 LEU 27 HD13 -0.61 0.00 0.02 -0.04 0.93 0.30 2dkpA4 LEU 27 HD23 -1.49 -0.01 -0.09 -0.04 0.89 -0.74 2dkpA4 TYR 28 H -0.15 0.22 0.24 -0.55 8.29 8.04 2dkpA4 TYR 28 HA 0.19 0.45 1.09 -0.75 4.56 5.53 2dkpA4 TYR 28 HB2 -0.10 0.04 0.18 -0.04 3.06 3.14 2dkpA4 TYR 28 HB3 0.16 -0.06 -0.00 -0.04 2.98 3.03 2dkpA4 TYR 28 HD2 0.03 0.14 -0.10 -0.04 7.15 7.18 2dkpA4 TYR 28 HE2 0.07 -0.09 -0.05 -0.04 6.85 6.74 2dkpA4 LYS 29 H 0.29 0.45 0.30 -0.55 8.42 8.91 2dkpA4 LYS 29 HA -0.01 0.20 1.00 -0.75 4.32 4.76 2dkpA4 LYS 29 HB2 0.31 -0.04 -0.07 -0.04 1.87 2.03 2dkpA4 LYS 29 HB3 0.19 0.00 0.03 -0.04 1.79 1.97 2dkpA4 LYS 29 HG2 -0.09 0.09 -0.17 -0.04 1.46 1.25 2dkpA4 LYS 29 HG3 -0.33 -0.11 0.14 -0.04 1.46 1.13 2dkpA4 LYS 29 HD2 0.28 -0.02 -0.04 -0.04 1.69 1.87 2dkpA4 LYS 29 HD3 0.59 -0.05 -0.09 -0.04 1.68 2.10 2dkpA4 LYS 29 HE2 0.12 -0.03 -0.11 -0.04 2.99 2.93 2dkpA4 LYS 29 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.87 2dkpA4 GLN 30 H -0.35 0.21 0.30 -0.55 8.47 8.09 2dkpA4 GLN 30 HA -0.33 0.47 1.03 -0.75 4.36 4.78 2dkpA4 GLN 30 HB2 -1.08 -0.00 -0.10 -0.04 2.15 0.92 2dkpA4 GLN 30 HB3 -0.45 -0.11 0.14 -0.04 2.02 1.56 2dkpA4 GLN 30 HG2 -0.49 -0.10 -0.23 -0.04 2.40 1.54 2dkpA4 GLN 30 HG3 -0.73 0.18 -0.14 -0.04 2.39 1.66 2dkpA4 GLN 30 HE21 -1.42 0.06 -0.35 -0.04 6.97 5.22 2dkpA4 GLN 30 HE22 -0.69 -0.03 -0.14 -0.04 7.69 6.79 2dkpA4 ASP 31 H -0.34 0.36 0.09 -0.55 8.40 7.96 2dkpA4 ASP 31 HA -0.29 0.10 0.87 -0.75 4.63 4.56 2dkpA4 ASP 31 HB2 -0.16 0.06 0.09 -0.04 2.71 2.66 2dkpA4 ASP 31 HB3 -0.15 -0.01 0.05 -0.04 2.70 2.54 2dkpA4 SER 32 H -0.28 0.18 -0.04 -0.55 8.46 7.76 2dkpA4 SER 32 HA -0.27 0.02 0.19 -0.75 4.49 3.68 2dkpA4 SER 32 HB2 -0.14 -0.07 0.04 -0.04 3.95 3.73 2dkpA4 SER 32 HB3 -0.15 0.02 -0.02 -0.04 3.93 3.73 2dkpA4 THR 33 H -0.14 -0.05 -0.41 -0.55 8.28 7.12 2dkpA4 THR 33 HA -0.08 -0.08 0.29 -0.75 4.39 3.77 2dkpA4 THR 33 HB -0.07 -0.00 -0.04 -0.04 4.32 4.17 2dkpA4 THR 33 HG23 -0.07 -0.01 0.00 -0.04 1.22 1.10 2dkpA4 GLY 34 H -0.08 0.00 0.18 -0.55 8.43 7.99 2dkpA4 GLY 34 HA2 -0.07 -0.05 0.39 -0.51 4.01 3.77 2dkpA4 GLY 34 HA3 -0.07 -0.02 0.54 -0.51 4.01 3.95 2dkpA4 MET 35 H -0.09 0.10 0.25 -0.55 8.47 8.19 2dkpA4 MET 35 HA -0.11 0.08 0.76 -0.75 4.52 4.50 2dkpA4 MET 35 HB2 -0.08 -0.01 0.14 -0.04 2.15 2.16 2dkpA4 MET 35 HB3 -0.10 0.00 -0.06 -0.04 2.03 1.84 2dkpA4 MET 35 HG2 -0.06 0.03 -0.01 -0.04 2.63 2.54 2dkpA4 MET 35 HG3 -0.06 -0.06 -0.02 -0.04 2.56 2.38 2dkpA4 MET 35 HE3 -0.04 -0.00 0.03 -0.04 2.10 2.04 2dkpA4 LYS 36 H -0.18 0.12 0.09 -0.55 8.42 7.89 2dkpA4 LYS 36 HA -0.34 0.13 0.30 -0.75 4.32 3.66 2dkpA4 LYS 36 HB2 -0.28 -0.03 0.18 -0.04 1.87 1.70 2dkpA4 LYS 36 HB3 -0.48 -0.04 0.02 -0.04 1.79 1.25 2dkpA4 LYS 36 HG2 -0.36 -0.04 -0.01 -0.04 1.46 1.00 2dkpA4 LYS 36 HG3 -0.32 0.03 -0.07 -0.04 1.46 1.05 2dkpA4 LYS 36 HD2 -0.18 0.24 0.05 -0.04 1.69 1.75 2dkpA4 LYS 36 HD3 -0.18 -0.07 0.10 -0.04 1.68 1.49 2dkpA4 LYS 36 HE2 -0.19 -0.05 0.01 -0.04 2.99 2.71 2dkpA4 LYS 36 HE3 -0.18 0.01 0.01 -0.04 2.99 2.79 2dkpA4 LEU 37 H -0.30 0.49 0.28 -0.55 8.37 8.29 2dkpA4 LEU 37 HA -0.38 0.14 0.85 -0.75 4.35 4.21 2dkpA4 LEU 37 HB2 -0.12 0.06 0.03 -0.04 1.64 1.57 2dkpA4 LEU 37 HB3 -0.06 -0.05 0.13 -0.04 1.64 1.63 2dkpA4 LEU 37 HG -0.14 -0.06 -0.47 -0.04 1.64 0.93 2dkpA4 LEU 37 HD13 -0.06 -0.00 -0.00 -0.04 0.93 0.83 2dkpA4 LEU 37 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 2dkpA4 TRP 38 H 0.05 0.08 0.14 -0.55 7.97 7.70 2dkpA4 TRP 38 HA -0.03 0.38 0.81 -0.75 4.62 5.03 2dkpA4 TRP 38 HB2 -0.05 -0.04 -0.04 -0.04 3.23 3.06 2dkpA4 TRP 38 HB3 0.03 -0.02 -0.04 -0.04 3.23 3.15 2dkpA4 TRP 38 HD1 -0.07 -0.01 -0.01 -0.04 7.22 7.09 2dkpA4 TRP 38 HE1 -0.05 -0.05 -0.05 -0.04 10.20 10.01 2dkpA4 TRP 38 HE3 -0.03 0.04 -0.42 -0.04 7.59 7.13 2dkpA4 TRP 38 HZ2 -0.02 -0.05 -0.14 -0.04 7.44 7.18 2dkpA4 TRP 38 HZ3 -0.13 0.01 -0.54 -0.04 7.13 6.43 2dkpA4 TRP 38 HH2 -0.01 0.04 -0.34 -0.04 7.19 6.84 2dkpA4 LYS 39 H 0.37 0.28 0.25 -0.55 8.42 8.76 2dkpA4 LYS 39 HA 0.20 0.08 0.75 -0.75 4.32 4.60 2dkpA4 LYS 39 HB2 0.14 -0.01 -0.01 -0.04 1.87 1.95 2dkpA4 LYS 39 HB3 0.13 0.02 0.01 -0.04 1.79 1.92 2dkpA4 LYS 39 HG2 0.05 -0.02 -0.84 -0.04 1.46 0.61 2dkpA4 LYS 39 HG3 0.02 -0.03 -0.16 -0.04 1.46 1.26 2dkpA4 LYS 39 HD2 0.05 -0.05 -0.00 -0.04 1.69 1.64 2dkpA4 LYS 39 HD3 0.09 -0.01 0.19 -0.04 1.68 1.90 2dkpA4 LYS 39 HE2 0.03 -0.06 0.03 -0.04 2.99 2.94 2dkpA4 LYS 39 HE3 0.00 0.03 -0.18 -0.04 2.99 2.80 2dkpA4 LYS 40 H 0.24 0.14 0.15 -0.55 8.42 8.39 2dkpA4 LYS 40 HA 0.38 0.17 0.67 -0.75 4.32 4.80 2dkpA4 LYS 40 HB2 0.32 -0.01 0.06 -0.04 1.87 2.20 2dkpA4 LYS 40 HB3 0.19 -0.01 0.16 -0.04 1.79 2.09 2dkpA4 LYS 40 HG2 -0.08 -0.03 -0.05 -0.04 1.46 1.26 2dkpA4 LYS 40 HG3 0.48 0.04 -0.26 -0.04 1.46 1.68 2dkpA4 LYS 40 HD2 0.22 0.08 -0.07 -0.04 1.69 1.89 2dkpA4 LYS 40 HD3 0.32 -0.02 -0.03 -0.04 1.68 1.91 2dkpA4 LYS 40 HE2 -0.76 -0.04 -0.03 -0.04 2.99 2.12 2dkpA4 LYS 40 HE3 0.04 0.02 0.02 -0.04 2.99 3.02 2dkpA4 ARG 41 H 0.49 0.48 0.30 -0.55 8.46 9.17 2dkpA4 ARG 41 HA 0.58 0.13 0.63 -0.75 4.34 4.92 2dkpA4 ARG 41 HB2 0.23 0.07 -0.33 -0.04 1.90 1.83 2dkpA4 ARG 41 HB3 0.36 -0.00 -0.11 -0.04 1.80 2.01 2dkpA4 ARG 41 HG2 -0.25 -0.04 -0.14 -0.04 1.67 1.20 2dkpA4 ARG 41 HG3 0.03 -0.05 0.00 -0.04 1.67 1.61 2dkpA4 ARG 41 HD2 0.05 -0.10 -0.17 -0.04 3.22 2.96 2dkpA4 ARG 41 HD3 0.22 0.11 0.10 -0.04 3.22 3.61 2dkpA4 TRP 42 H 0.11 0.31 0.09 -0.55 7.97 7.93 2dkpA4 TRP 42 HA -0.85 0.02 0.63 -0.75 4.62 3.66 2dkpA4 TRP 42 HB2 -1.79 -0.10 -0.11 -0.04 3.23 1.19 2dkpA4 TRP 42 HB3 -0.35 0.05 0.03 -0.04 3.23 2.93 2dkpA4 TRP 42 HD1 -0.35 -0.02 -0.14 -0.04 7.22 6.68 2dkpA4 TRP 42 HE1 -0.25 0.06 -0.09 -0.04 10.20 9.88 2dkpA4 TRP 42 HE3 -2.42 -0.04 -0.08 -0.04 7.59 5.00 2dkpA4 TRP 42 HZ2 -0.08 0.03 -0.07 -0.04 7.44 7.28 2dkpA4 TRP 42 HZ3 -0.03 -0.22 0.07 -0.04 7.13 6.91 2dkpA4 TRP 42 HH2 0.01 0.13 -0.06 -0.04 7.19 7.22 2dkpA4 PHE 43 H -0.23 0.23 0.24 -0.55 8.34 8.04 2dkpA4 PHE 43 HA -0.12 0.25 0.90 -0.75 4.62 4.90 2dkpA4 PHE 43 HB2 -0.28 0.10 0.24 -0.04 3.15 3.17 2dkpA4 PHE 43 HB3 -0.32 -0.02 0.07 -0.04 3.06 2.75 2dkpA4 PHE 43 HD2 -0.15 0.05 -0.08 -0.04 7.28 7.06 2dkpA4 PHE 43 HE2 0.04 0.03 -0.16 -0.04 7.38 7.25 2dkpA4 PHE 43 HZ 0.08 0.00 -0.15 -0.04 7.32 7.21 2dkpA4 VAL 44 H 0.12 0.21 0.28 -0.55 8.24 8.29 2dkpA4 VAL 44 HA 0.00 0.07 0.81 -0.75 4.13 4.26 2dkpA4 VAL 44 HB 0.19 0.06 0.02 -0.04 2.12 2.35 2dkpA4 VAL 44 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 2dkpA4 VAL 44 HG23 -0.32 -0.02 -0.25 -0.04 0.95 0.33 2dkpA4 LEU 45 H 0.11 0.62 0.26 -0.55 8.37 8.80 2dkpA4 LEU 45 HA 0.15 0.34 1.02 -0.75 4.35 5.10 2dkpA4 LEU 45 HB2 0.31 0.06 0.18 -0.04 1.64 2.15 2dkpA4 LEU 45 HB3 0.04 -0.22 0.33 -0.04 1.64 1.74 2dkpA4 LEU 45 HG 0.14 -0.05 -0.03 -0.04 1.64 1.66 2dkpA4 LEU 45 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.79 2dkpA4 LEU 45 HD23 0.11 0.03 -0.05 -0.04 0.89 0.94 2dkpA4 SER 46 H 0.19 0.54 0.21 -0.55 8.46 8.87 2dkpA4 SER 46 HA 0.08 0.18 0.88 -0.75 4.49 4.87 2dkpA4 SER 46 HB2 0.07 0.09 -0.17 -0.04 3.95 3.91 2dkpA4 SER 46 HB3 0.12 -0.05 -0.34 -0.04 3.93 3.62 2dkpA4 ASP 47 H 0.07 0.27 0.10 -0.55 8.40 8.29 2dkpA4 ASP 47 HA 0.06 0.06 0.34 -0.75 4.63 4.33 2dkpA4 ASP 47 HB2 0.08 -0.01 0.01 -0.04 2.71 2.74 2dkpA4 ASP 47 HB3 0.22 0.07 -0.09 -0.04 2.70 2.86 2dkpA4 LEU 48 H 0.05 0.03 -0.30 -0.55 8.37 7.60 2dkpA4 LEU 48 HA 0.02 -0.02 0.23 -0.75 4.35 3.83 2dkpA4 LEU 48 HB2 0.02 0.11 0.05 -0.04 1.64 1.78 2dkpA4 LEU 48 HB3 0.01 0.05 0.23 -0.04 1.64 1.89 2dkpA4 LEU 48 HG 0.03 -0.15 -0.13 -0.04 1.64 1.34 2dkpA4 LEU 48 HD13 0.01 0.01 -0.03 -0.04 0.93 0.89 2dkpA4 LEU 48 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2dkpA4 CYS 49 H 0.04 0.27 -0.19 -0.55 8.50 8.07 2dkpA4 CYS 49 HA -0.12 -0.01 0.80 -0.75 4.58 4.49 2dkpA4 CYS 49 HB2 -0.01 0.23 -0.17 -0.04 2.97 2.98 2dkpA4 CYS 49 HB3 -0.31 -0.04 -0.09 -0.04 2.97 2.49 2dkpA4 LEU 50 H -0.44 0.57 0.37 -0.55 8.37 8.33 2dkpA4 LEU 50 HA -0.17 0.24 1.10 -0.75 4.35 4.77 2dkpA4 LEU 50 HB2 -0.16 0.19 0.23 -0.04 1.64 1.86 2dkpA4 LEU 50 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.49 2dkpA4 LEU 50 HG -0.12 0.00 -0.15 -0.04 1.64 1.34 2dkpA4 LEU 50 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 2dkpA4 LEU 50 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2dkpA4 PHE 51 H -0.06 0.43 0.34 -0.55 8.34 8.49 2dkpA4 PHE 51 HA -0.53 0.15 0.97 -0.75 4.62 4.46 2dkpA4 PHE 51 HB2 -0.07 0.02 0.04 -0.04 3.15 3.10 2dkpA4 PHE 51 HB3 -0.39 -0.00 -0.02 -0.04 3.06 2.61 2dkpA4 PHE 51 HD2 -0.14 0.00 -0.11 -0.04 7.28 6.99 2dkpA4 PHE 51 HE2 -0.05 0.06 -0.22 -0.04 7.38 7.13 2dkpA4 PHE 51 HZ -0.03 0.03 -0.17 -0.04 7.32 7.10 2dkpA4 TYR 52 H -1.07 0.30 0.25 -0.55 8.29 7.22 2dkpA4 TYR 52 HA -0.34 0.46 1.08 -0.75 4.56 5.01 2dkpA4 TYR 52 HB2 -0.44 -0.02 -0.01 -0.04 3.06 2.55 2dkpA4 TYR 52 HB3 -1.17 -0.02 -0.11 -0.04 2.98 1.64 2dkpA4 TYR 52 HD2 -0.33 -0.09 -0.23 -0.04 7.15 6.47 2dkpA4 TYR 52 HE2 -0.03 -0.06 -0.25 -0.04 6.85 6.46 2dkpA4 TYR 53 H 0.28 0.47 0.25 -0.55 8.29 8.74 2dkpA4 TYR 53 HA 0.13 0.06 0.77 -0.75 4.56 4.77 2dkpA4 TYR 53 HB2 0.14 0.20 0.02 -0.04 3.06 3.38 2dkpA4 TYR 53 HB3 0.08 -0.12 -0.01 -0.04 2.98 2.89 2dkpA4 TYR 53 HD2 0.07 0.02 -0.22 -0.04 7.15 6.98 2dkpA4 TYR 53 HE2 -0.06 0.09 -0.23 -0.04 6.85 6.62 2dkpA4 ARG 54 H 0.20 0.21 0.17 -0.55 8.46 8.49 2dkpA4 ARG 54 HA 0.16 0.09 0.40 -0.75 4.34 4.24 2dkpA4 ARG 54 HB2 0.14 -0.11 0.17 -0.04 1.90 2.06 2dkpA4 ARG 54 HB3 0.13 0.04 0.03 -0.04 1.80 1.95 2dkpA4 ARG 54 HG2 0.10 0.04 0.11 -0.04 1.67 1.88 2dkpA4 ARG 54 HG3 0.11 0.04 0.12 -0.04 1.67 1.90 2dkpA4 ARG 54 HD2 0.08 -0.01 0.04 -0.04 3.22 3.28 2dkpA4 ARG 54 HD3 0.08 0.00 0.04 -0.04 3.22 3.30 2dkpA4 ASP 55 H 0.18 -0.02 -0.23 -0.55 8.40 7.79 2dkpA4 ASP 55 HA 0.44 0.27 0.77 -0.75 4.63 5.35 2dkpA4 ASP 55 HB2 0.10 -0.14 0.02 -0.04 2.71 2.65 2dkpA4 ASP 55 HB3 0.23 0.01 0.18 -0.04 2.70 3.08 2dkpA4 GLU 56 H 0.13 0.22 0.14 -0.55 8.60 8.54 2dkpA4 GLU 56 HA -1.51 0.14 0.37 -0.75 4.29 2.54 2dkpA4 GLU 56 HB2 -1.10 0.08 0.09 -0.04 2.09 1.12 2dkpA4 GLU 56 HB3 -0.49 -0.01 0.11 -0.04 1.99 1.57 2dkpA4 GLU 56 HG2 -0.19 0.05 -0.34 -0.04 2.34 1.83 2dkpA4 GLU 56 HG3 -0.20 0.05 -0.05 -0.04 2.34 2.10 2dkpA4 LYS 57 H -0.07 -0.07 -0.54 -0.55 8.42 7.18 2dkpA4 LYS 57 HA -0.09 0.15 0.32 -0.75 4.32 3.94 2dkpA4 LYS 57 HB2 0.00 -0.14 -0.02 -0.04 1.87 1.68 2dkpA4 LYS 57 HB3 -0.02 0.08 -0.05 -0.04 1.79 1.76 2dkpA4 LYS 57 HG2 -0.03 -0.07 -0.02 -0.04 1.46 1.30 2dkpA4 LYS 57 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2dkpA4 LYS 57 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 2dkpA4 LYS 57 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.66 2dkpA4 LYS 57 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 2dkpA4 LYS 57 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dkpA4 GLU 58 H -0.07 0.22 -0.40 -0.55 8.60 7.81 2dkpA4 GLU 58 HA -0.15 -0.06 0.15 -0.75 4.29 3.48 2dkpA4 GLU 58 HB2 -0.23 0.26 -0.23 -0.04 2.09 1.85 2dkpA4 GLU 58 HB3 -0.44 -0.03 0.08 -0.04 1.99 1.55 2dkpA4 GLU 58 HG2 -2.16 -0.04 -0.15 -0.04 2.34 -0.05 2dkpA4 GLU 58 HG3 -0.40 -0.00 -0.23 -0.04 2.34 1.67 2dkpA4 GLU 59 H 0.06 -0.07 -0.22 -0.55 8.60 7.82 2dkpA4 GLU 59 HA 0.03 0.17 0.33 -0.75 4.29 4.07 2dkpA4 GLU 59 HB2 0.07 -0.10 0.07 -0.04 2.09 2.08 2dkpA4 GLU 59 HB3 0.04 0.06 -0.03 -0.04 1.99 2.03 2dkpA4 GLU 59 HG2 0.03 -0.14 -0.10 -0.04 2.34 2.09 2dkpA4 GLU 59 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2dkpA4 GLY 60 H 0.16 -0.04 -0.17 -0.55 8.43 7.83 2dkpA4 GLY 60 HA2 0.09 0.15 0.55 -0.51 4.01 4.29 2dkpA4 GLY 60 HA3 0.07 0.06 0.24 -0.51 4.01 3.87 2dkpA4 ILE 61 H 0.08 0.18 0.04 -0.55 8.25 8.00 2dkpA4 ILE 61 HA -0.25 0.14 0.52 -0.75 4.18 3.83 2dkpA4 ILE 61 HB -0.08 0.01 0.12 -0.04 1.89 1.89 2dkpA4 ILE 61 HG12 -0.80 0.07 -0.04 -0.04 1.49 0.68 2dkpA4 ILE 61 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 2dkpA4 ILE 61 HG23 -0.28 0.01 -0.18 -0.04 0.93 0.45 2dkpA4 ILE 61 HD13 -0.20 0.00 -0.03 -0.04 0.88 0.61 2dkpA4 LEU 62 H -0.04 0.26 0.33 -0.55 8.37 8.38 2dkpA4 LEU 62 HA 0.06 0.14 0.61 -0.75 4.35 4.40 2dkpA4 LEU 62 HB2 0.32 0.03 -0.02 -0.04 1.64 1.93 2dkpA4 LEU 62 HB3 0.12 0.01 0.11 -0.04 1.64 1.84 2dkpA4 LEU 62 HG 0.16 -0.05 0.11 -0.04 1.64 1.82 2dkpA4 LEU 62 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 2dkpA4 LEU 62 HD23 0.10 0.00 0.06 -0.04 0.89 1.01 2dkpA4 GLY 63 H -0.28 0.10 -0.03 -0.55 8.43 7.68 2dkpA4 GLY 63 HA2 -0.04 0.04 0.37 -0.51 4.01 3.87 2dkpA4 GLY 63 HA3 0.14 0.10 0.34 -0.51 4.01 4.09 2dkpA4 SER 64 H -0.09 0.15 0.16 -0.55 8.46 8.14 2dkpA4 SER 64 HA -0.45 0.25 1.04 -0.75 4.49 4.57 2dkpA4 SER 64 HB2 -0.22 0.07 0.02 -0.04 3.95 3.77 2dkpA4 SER 64 HB3 0.17 -0.03 0.01 -0.04 3.93 4.05 2dkpA4 ILE 65 H -0.39 0.74 0.32 -0.55 8.25 8.37 2dkpA4 ILE 65 HA -0.01 0.17 0.94 -0.75 4.18 4.53 2dkpA4 ILE 65 HB -0.02 -0.06 0.05 -0.04 1.89 1.82 2dkpA4 ILE 65 HG12 0.13 0.05 -0.09 -0.04 1.49 1.54 2dkpA4 ILE 65 HG13 0.21 -0.01 -0.52 -0.04 1.21 0.85 2dkpA4 ILE 65 HG23 0.04 0.01 -0.26 -0.04 0.93 0.68 2dkpA4 ILE 65 HD13 0.31 -0.01 -0.14 -0.04 0.88 0.99 2dkpA4 LEU 66 H 0.01 0.19 0.09 -0.55 8.37 8.12 2dkpA4 LEU 66 HA -0.04 0.10 0.73 -0.75 4.35 4.39 2dkpA4 LEU 66 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 2dkpA4 LEU 66 HB3 0.03 0.01 0.04 -0.04 1.64 1.69 2dkpA4 LEU 66 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2dkpA4 LEU 66 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 2dkpA4 LEU 66 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 2dkpA4 LEU 67 H -0.00 0.22 0.31 -0.55 8.37 8.35 2dkpA4 LEU 67 HA 0.20 -0.03 0.41 -0.75 4.35 4.18 2dkpA4 LEU 67 HB2 -0.00 0.12 0.03 -0.04 1.64 1.75 2dkpA4 LEU 67 HB3 0.02 0.08 -0.36 -0.04 1.64 1.34 2dkpA4 LEU 67 HG -0.07 -0.04 -0.11 -0.04 1.64 1.38 2dkpA4 LEU 67 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.72 2dkpA4 LEU 67 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.61 2dkpA4 PRO 68 HA 0.01 0.14 0.60 -0.51 4.44 4.68 2dkpA4 PRO 68 HB2 0.00 -0.09 0.01 -0.04 2.28 2.16 2dkpA4 PRO 68 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 2dkpA4 PRO 68 HG2 0.01 -0.04 0.17 -0.04 2.03 2.12 2dkpA4 PRO 68 HG3 0.01 0.08 0.26 -0.04 2.03 2.34 2dkpA4 PRO 68 HD2 0.02 -0.27 0.18 -0.04 3.68 3.57 2dkpA4 PRO 68 HD3 0.01 0.15 0.35 -0.04 3.65 4.12 2dkpA4 SER 69 H 0.04 -0.01 -0.80 -0.55 8.46 7.15 2dkpA4 SER 69 HA -0.14 0.13 0.71 -0.75 4.49 4.45 2dkpA4 SER 69 HB2 0.08 0.08 0.05 -0.04 3.95 4.12 2dkpA4 SER 69 HB3 -0.49 -0.12 0.07 -0.04 3.93 3.34 2dkpA4 PHE 70 H 0.16 0.23 -0.04 -0.55 8.34 8.13 2dkpA4 PHE 70 HA 0.05 0.27 0.65 -0.75 4.62 4.84 2dkpA4 PHE 70 HB2 0.01 0.04 0.16 -0.04 3.15 3.32 2dkpA4 PHE 70 HB3 0.04 -0.16 -0.11 -0.04 3.06 2.79 2dkpA4 PHE 70 HD2 0.03 0.05 -0.40 -0.04 7.28 6.92 2dkpA4 PHE 70 HE2 -0.17 0.04 -0.10 -0.04 7.38 7.11 2dkpA4 PHE 70 HZ -1.05 -0.05 -0.09 -0.04 7.32 6.09 2dkpA4 GLN 71 H 0.28 0.23 0.22 -0.55 8.47 8.65 2dkpA4 GLN 71 HA 0.07 0.25 0.93 -0.75 4.36 4.85 2dkpA4 GLN 71 HB2 0.03 0.12 -0.04 -0.04 2.15 2.22 2dkpA4 GLN 71 HB3 0.07 -0.05 0.17 -0.04 2.02 2.17 2dkpA4 GLN 71 HG2 0.06 -0.12 -0.09 -0.04 2.40 2.21 2dkpA4 GLN 71 HG3 0.04 0.09 -0.32 -0.04 2.39 2.15 2dkpA4 GLN 71 HE21 0.03 -0.04 -0.10 -0.04 6.97 6.82 2dkpA4 GLN 71 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.59 2dkpA4 ILE 72 H 0.05 0.25 0.01 -0.55 8.25 8.01 2dkpA4 ILE 72 HA 0.10 0.17 0.62 -0.75 4.18 4.31 2dkpA4 ILE 72 HB -0.03 -0.00 0.06 -0.04 1.89 1.88 2dkpA4 ILE 72 HG12 0.02 0.12 -0.11 -0.04 1.49 1.48 2dkpA4 ILE 72 HG13 -0.04 -0.09 -0.26 -0.04 1.21 0.77 2dkpA4 ILE 72 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.63 2dkpA4 ILE 72 HD13 0.04 0.02 -0.27 -0.04 0.88 0.62 2dkpA4 ALA 73 H 0.08 0.54 0.36 -0.55 8.40 8.84 2dkpA4 ALA 73 HA 0.03 0.07 0.73 -0.75 4.34 4.42 2dkpA4 ALA 73 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 2dkpA4 LEU 74 H 0.04 0.12 0.12 -0.55 8.37 8.10 2dkpA4 LEU 74 HA 0.11 -0.03 0.48 -0.75 4.35 4.16 2dkpA4 LEU 74 HB2 0.04 -0.02 0.17 -0.04 1.64 1.79 2dkpA4 LEU 74 HB3 0.06 0.11 0.04 -0.04 1.64 1.81 2dkpA4 LEU 74 HG 0.04 0.00 0.04 -0.04 1.64 1.68 2dkpA4 LEU 74 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 2dkpA4 LEU 74 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 2dkpA4 LEU 75 H 0.10 0.13 0.28 -0.55 8.37 8.33 2dkpA4 LEU 75 HA 0.04 0.02 0.32 -0.75 4.35 3.98 2dkpA4 LEU 75 HB2 0.10 0.00 0.02 -0.04 1.64 1.71 2dkpA4 LEU 75 HB3 0.12 0.01 0.12 -0.04 1.64 1.85 2dkpA4 LEU 75 HG 0.11 0.11 0.05 -0.04 1.64 1.87 2dkpA4 LEU 75 HD13 0.18 -0.01 -0.12 -0.04 0.93 0.94 2dkpA4 LEU 75 HD23 0.01 -0.03 -0.26 -0.04 0.89 0.57 2dkpA4 THR 76 H 0.07 0.09 0.18 -0.55 8.28 8.07 2dkpA4 THR 76 HA 0.04 0.26 0.90 -0.75 4.39 4.84 2dkpA4 THR 76 HB 0.03 0.15 -0.05 -0.04 4.32 4.41 2dkpA4 THR 76 HG23 0.03 -0.05 -0.03 -0.04 1.22 1.12 2dkpA4 SER 77 H 0.03 0.18 0.10 -0.55 8.46 8.22 2dkpA4 SER 77 HA 0.09 0.10 0.23 -0.75 4.49 4.16 2dkpA4 SER 77 HB2 0.06 0.05 -0.02 -0.04 3.95 4.00 2dkpA4 SER 77 HB3 0.05 0.02 0.11 -0.04 3.93 4.07 2dkpA4 GLU 78 H -0.04 -0.02 -0.42 -0.55 8.60 7.58 2dkpA4 GLU 78 HA -0.23 0.03 0.31 -0.75 4.29 3.65 2dkpA4 GLU 78 HB2 -0.02 -0.06 0.02 -0.04 2.09 1.99 2dkpA4 GLU 78 HB3 -0.06 0.03 -0.02 -0.04 1.99 1.90 2dkpA4 GLU 78 HG2 -0.05 0.01 0.01 -0.04 2.34 2.27 2dkpA4 GLU 78 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.24 2dkpA4 ASP 79 H 0.00 0.17 -0.18 -0.55 8.40 7.85 2dkpA4 ASP 79 HA 0.00 0.02 0.44 -0.75 4.63 4.35 2dkpA4 ASP 79 HB2 0.15 -0.00 0.21 -0.04 2.71 3.02 2dkpA4 ASP 79 HB3 0.25 0.00 0.03 -0.04 2.70 2.94 2dkpA4 HIS 80 H -0.01 0.33 0.27 -0.55 8.41 8.46 2dkpA4 HIS 80 HA 0.03 0.13 0.57 -0.75 4.63 4.62 2dkpA4 HIS 80 HB2 0.00 -0.02 0.24 -0.04 3.26 3.44 2dkpA4 HIS 80 HB3 0.01 -0.06 0.12 -0.04 3.20 3.23 2dkpA4 HIS 80 HD2 0.00 -0.06 0.05 -0.04 6.97 6.91 2dkpA4 HIS 80 HE1 0.01 -0.13 -0.04 -0.04 7.75 7.55 2dkpA4 ILE 81 H 0.14 0.43 0.06 -0.55 8.25 8.34 2dkpA4 ILE 81 HA 0.09 0.13 0.82 -0.75 4.18 4.47 2dkpA4 ILE 81 HB 0.18 0.09 -0.04 -0.04 1.89 2.09 2dkpA4 ILE 81 HG12 0.04 0.02 -0.11 -0.04 1.49 1.39 2dkpA4 ILE 81 HG13 0.09 -0.06 -0.40 -0.04 1.21 0.79 2dkpA4 ILE 81 HG23 0.31 -0.01 -0.11 -0.04 0.93 1.09 2dkpA4 ILE 81 HD13 0.24 -0.00 -0.14 -0.04 0.88 0.93 2dkpA4 ASN 82 H 0.12 0.09 0.13 -0.55 8.53 8.32 2dkpA4 ASN 82 HA 0.04 0.15 0.54 -0.75 4.76 4.73 2dkpA4 ASN 82 HB2 0.09 -0.05 0.13 -0.04 2.88 3.01 2dkpA4 ASN 82 HB3 0.04 -0.00 -0.03 -0.04 2.79 2.76 2dkpA4 ASN 82 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2dkpA4 ASN 82 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 2dkpA4 ARG 83 H 0.16 -0.03 -0.00 -0.55 8.46 8.04 2dkpA4 ARG 83 HA -0.01 0.01 0.34 -0.75 4.34 3.92 2dkpA4 ARG 83 HB2 0.14 -0.03 -0.03 -0.04 1.90 1.93 2dkpA4 ARG 83 HB3 -0.21 0.11 -0.08 -0.04 1.80 1.59 2dkpA4 ARG 83 HG2 0.07 -0.07 0.03 -0.04 1.67 1.65 2dkpA4 ARG 83 HG3 -0.32 0.01 -0.05 -0.04 1.67 1.27 2dkpA4 ARG 83 HD2 -0.55 -0.02 -0.06 -0.04 3.22 2.55 2dkpA4 ARG 83 HD3 -0.44 0.11 -0.04 -0.04 3.22 2.81 2dkpA4 LYS 84 H 0.00 0.10 0.15 -0.55 8.42 8.13 2dkpA4 LYS 84 HA -0.03 0.22 0.80 -0.75 4.32 4.56 2dkpA4 LYS 84 HB2 0.05 0.00 0.09 -0.04 1.87 1.98 2dkpA4 LYS 84 HB3 -0.23 -0.08 0.03 -0.04 1.79 1.47 2dkpA4 LYS 84 HG2 -0.09 0.04 0.02 -0.04 1.46 1.39 2dkpA4 LYS 84 HG3 -0.02 0.13 -0.03 -0.04 1.46 1.51 2dkpA4 LYS 84 HD2 -0.17 -0.07 0.02 -0.04 1.69 1.43 2dkpA4 LYS 84 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 2dkpA4 LYS 84 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 2dkpA4 LYS 84 HE3 0.07 -0.05 0.02 -0.04 2.99 2.99 2dkpA4 TYR 85 H -0.23 0.18 0.12 -0.55 8.29 7.81 2dkpA4 TYR 85 HA 0.10 0.04 0.29 -0.75 4.56 4.24 2dkpA4 TYR 85 HB2 0.05 0.22 -0.29 -0.04 3.06 3.01 2dkpA4 TYR 85 HB3 0.11 -0.04 0.09 -0.04 2.98 3.10 2dkpA4 TYR 85 HD2 0.04 0.11 -0.15 -0.04 7.15 7.10 2dkpA4 TYR 85 HE2 0.03 0.07 0.02 -0.04 6.85 6.92 2dkpA4 ALA 86 H 0.11 0.10 -0.21 -0.55 8.40 7.85 2dkpA4 ALA 86 HA 0.03 0.15 0.99 -0.75 4.34 4.76 2dkpA4 ALA 86 HB3 0.10 0.04 -0.16 -0.04 1.41 1.35 2dkpA4 PHE 87 H -0.54 0.57 0.29 -0.55 8.34 8.11 2dkpA4 PHE 87 HA 0.03 0.08 0.93 -0.75 4.62 4.92 2dkpA4 PHE 87 HB2 0.03 0.01 0.04 -0.04 3.15 3.18 2dkpA4 PHE 87 HB3 0.05 -0.01 -0.14 -0.04 3.06 2.91 2dkpA4 PHE 87 HD2 0.08 -0.00 -0.29 -0.04 7.28 7.03 2dkpA4 PHE 87 HE2 -0.06 0.00 -0.13 -0.04 7.38 7.15 2dkpA4 PHE 87 HZ -0.04 -0.02 -0.16 -0.04 7.32 7.06 2dkpA4 LYS 88 H 0.15 0.41 0.26 -0.55 8.42 8.68 2dkpA4 LYS 88 HA -0.26 0.14 0.95 -0.75 4.32 4.39 2dkpA4 LYS 88 HB2 -0.83 0.09 0.02 -0.04 1.87 1.12 2dkpA4 LYS 88 HB3 -1.12 -0.04 -0.14 -0.04 1.79 0.45 2dkpA4 LYS 88 HG2 -0.12 0.00 -0.04 -0.04 1.46 1.26 2dkpA4 LYS 88 HG3 -0.07 0.02 -0.06 -0.04 1.46 1.31 2dkpA4 LYS 88 HD2 -0.14 0.02 -0.12 -0.04 1.69 1.40 2dkpA4 LYS 88 HD3 -0.05 -0.10 -0.07 -0.04 1.68 1.42 2dkpA4 LYS 88 HE2 0.01 0.07 -0.13 -0.04 2.99 2.90 2dkpA4 LYS 88 HE3 0.03 -0.00 -0.12 -0.04 2.99 2.86 2dkpA4 ALA 89 H 0.05 0.67 0.22 -0.55 8.40 8.81 2dkpA4 ALA 89 HA 0.17 0.46 0.94 -0.75 4.34 5.16 2dkpA4 ALA 89 HB3 0.05 -0.02 -0.09 -0.04 1.41 1.31 2dkpA4 ALA 90 H 0.20 0.46 0.28 -0.55 8.40 8.80 2dkpA4 ALA 90 HA 0.25 0.07 0.74 -0.75 4.34 4.65 2dkpA4 ALA 90 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 2dkpA4 HIS 91 H 0.18 0.22 -0.00 -0.55 8.41 8.26 2dkpA4 HIS 91 HA -0.22 0.36 0.80 -0.75 4.63 4.81 2dkpA4 HIS 91 HB2 -0.95 0.01 -0.31 -0.04 3.26 1.98 2dkpA4 HIS 91 HB3 -0.21 -0.09 -0.22 -0.04 3.20 2.63 2dkpA4 HIS 91 HD2 -1.64 0.04 -0.27 -0.04 6.97 5.06 2dkpA4 HIS 91 HE1 -0.16 0.00 -0.03 -0.04 7.75 7.51 2dkpA4 PRO 92 HA -0.03 0.11 0.51 -0.51 4.44 4.52 2dkpA4 PRO 92 HB2 -0.08 0.02 0.01 -0.04 2.28 2.20 2dkpA4 PRO 92 HB3 -0.11 0.04 0.10 -0.04 2.02 2.01 2dkpA4 PRO 92 HG2 -0.33 -0.10 0.16 -0.04 2.03 1.72 2dkpA4 PRO 92 HG3 -0.28 0.13 0.11 -0.04 2.03 1.95 2dkpA4 PRO 92 HD2 -1.71 0.09 0.21 -0.04 3.68 2.23 2dkpA4 PRO 92 HD3 -0.43 0.30 0.19 -0.04 3.65 3.67 2dkpA4 ASN 93 H 0.06 0.17 0.03 -0.55 8.53 8.25 2dkpA4 ASN 93 HA 0.06 0.16 0.64 -0.75 4.76 4.87 2dkpA4 ASN 93 HB2 0.16 0.00 0.03 -0.04 2.88 3.04 2dkpA4 ASN 93 HB3 0.05 0.00 0.15 -0.04 2.79 2.95 2dkpA4 ASN 93 HD21 -0.02 0.03 0.03 -0.04 7.03 7.02 2dkpA4 ASN 93 HD22 0.13 0.00 0.03 -0.04 7.74 7.86 2dkpA4 MET 94 H 0.26 0.15 -0.86 -0.55 8.47 7.47 2dkpA4 MET 94 HA 0.04 0.13 0.59 -0.75 4.52 4.52 2dkpA4 MET 94 HB2 -0.70 -0.05 -0.16 -0.04 2.15 1.20 2dkpA4 MET 94 HB3 0.03 -0.03 0.09 -0.04 2.03 2.08 2dkpA4 MET 94 HG2 -0.03 0.01 0.09 -0.04 2.63 2.65 2dkpA4 MET 94 HG3 -0.28 0.05 -0.31 -0.04 2.56 1.98 2dkpA4 MET 94 HE3 -0.92 -0.01 -0.05 -0.04 2.10 1.07 2dkpA4 ARG 95 H 0.22 0.06 0.08 -0.55 8.46 8.27 2dkpA4 ARG 95 HA 0.14 0.22 0.73 -0.75 4.34 4.68 2dkpA4 ARG 95 HB2 0.09 -0.06 0.14 -0.04 1.90 2.04 2dkpA4 ARG 95 HB3 0.08 0.02 0.04 -0.04 1.80 1.90 2dkpA4 ARG 95 HG2 0.18 -0.03 0.02 -0.04 1.67 1.81 2dkpA4 ARG 95 HG3 0.21 0.04 -0.33 -0.04 1.67 1.55 2dkpA4 ARG 95 HD2 -0.21 -0.02 -0.05 -0.04 3.22 2.91 2dkpA4 ARG 95 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 2dkpA4 THR 96 H 0.18 0.10 0.15 -0.55 8.28 8.16 2dkpA4 THR 96 HA 0.38 0.29 0.85 -0.75 4.39 5.15 2dkpA4 THR 96 HB 0.28 -0.05 0.11 -0.04 4.32 4.61 2dkpA4 THR 96 HG23 0.16 0.02 -0.25 -0.04 1.22 1.10 2dkpA4 TYR 97 H 0.48 0.76 0.38 -0.55 8.29 9.36 2dkpA4 TYR 97 HA -0.05 0.12 0.70 -0.75 4.56 4.58 2dkpA4 TYR 97 HB2 -0.10 0.03 0.11 -0.04 3.06 3.06 2dkpA4 TYR 97 HB3 -0.64 -0.04 -0.00 -0.04 2.98 2.26 2dkpA4 TYR 97 HD2 0.14 -0.01 -0.23 -0.04 7.15 7.02 2dkpA4 TYR 97 HE2 0.15 -0.05 -0.09 -0.04 6.85 6.82 2dkpA4 TYR 98 H -0.37 0.19 0.17 -0.55 8.29 7.73 2dkpA4 TYR 98 HA -0.13 0.24 1.06 -0.75 4.56 4.98 2dkpA4 TYR 98 HB2 -0.38 -0.08 0.04 -0.04 3.06 2.60 2dkpA4 TYR 98 HB3 -0.18 0.05 -0.07 -0.04 2.98 2.74 2dkpA4 TYR 98 HD2 -0.06 -0.05 -0.47 -0.04 7.15 6.54 2dkpA4 TYR 98 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.65 2dkpA4 PHE 99 H -0.13 0.42 0.17 -0.55 8.34 8.25 2dkpA4 PHE 99 HA 0.13 0.33 1.08 -0.75 4.62 5.41 2dkpA4 PHE 99 HB2 -0.93 -0.06 -0.05 -0.04 3.15 2.07 2dkpA4 PHE 99 HB3 -0.43 0.05 0.07 -0.04 3.06 2.71 2dkpA4 PHE 99 HD2 -0.29 0.05 -0.19 -0.04 7.28 6.81 2dkpA4 PHE 99 HE2 -0.13 0.01 -0.16 -0.04 7.38 7.06 2dkpA4 PHE 99 HZ -0.07 0.04 -0.12 -0.04 7.32 7.13 2dkpA4 CYS 100 H -0.06 0.44 0.28 -0.55 8.50 8.61 2dkpA4 CYS 100 HA -0.22 0.14 0.71 -0.75 4.58 4.45 2dkpA4 CYS 100 HB2 -0.40 0.10 -0.06 -0.04 2.97 2.57 2dkpA4 CYS 100 HB3 -0.61 0.01 -0.34 -0.04 2.97 1.99 2dkpA4 THR 101 H 0.00 0.34 0.06 -0.55 8.28 8.13 2dkpA4 THR 101 HA 0.22 0.20 0.89 -0.75 4.39 4.95 2dkpA4 THR 101 HB 0.17 -0.28 0.08 -0.04 4.32 4.25 2dkpA4 THR 101 HG23 0.34 0.08 -0.30 -0.04 1.22 1.30 2dkpA4 ASP 102 H 0.15 0.08 0.14 -0.55 8.40 8.23 2dkpA4 ASP 102 HA -0.02 0.18 0.59 -0.75 4.63 4.62 2dkpA4 ASP 102 HB2 0.10 -0.07 0.18 -0.04 2.71 2.88 2dkpA4 ASP 102 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 2dkpA4 THR 103 H 0.02 0.01 0.09 -0.55 8.28 7.85 2dkpA4 THR 103 HA -0.09 0.32 0.84 -0.75 4.39 4.71 2dkpA4 THR 103 HB -0.14 -0.03 0.13 -0.04 4.32 4.24 2dkpA4 THR 103 HG23 -0.01 0.04 -0.16 -0.04 1.22 1.04 2dkpA4 GLY 104 H -0.82 0.24 0.12 -0.55 8.43 7.42 2dkpA4 GLY 104 HA2 -1.06 0.13 0.35 -0.51 4.01 2.92 2dkpA4 GLY 104 HA3 -1.21 0.11 0.33 -0.51 4.01 2.74 2dkpA4 LYS 105 H -0.22 0.07 -0.32 -0.55 8.42 7.40 2dkpA4 LYS 105 HA -0.08 0.13 0.43 -0.75 4.32 4.04 2dkpA4 LYS 105 HB2 -0.07 0.07 0.09 -0.04 1.87 1.91 2dkpA4 LYS 105 HB3 -0.06 -0.10 0.11 -0.04 1.79 1.70 2dkpA4 LYS 105 HG2 -0.04 0.06 -0.03 -0.04 1.46 1.41 2dkpA4 LYS 105 HG3 -0.05 0.00 -0.28 -0.04 1.46 1.10 2dkpA4 LYS 105 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.55 2dkpA4 LYS 105 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 2dkpA4 LYS 105 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.87 2dkpA4 LYS 105 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 2dkpA4 GLU 106 H -0.03 0.08 -0.05 -0.55 8.60 8.06 2dkpA4 GLU 106 HA -0.01 0.07 0.31 -0.75 4.29 3.91 2dkpA4 GLU 106 HB2 0.08 -0.09 0.16 -0.04 2.09 2.19 2dkpA4 GLU 106 HB3 0.19 0.06 0.06 -0.04 1.99 2.27 2dkpA4 GLU 106 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 2dkpA4 GLU 106 HG3 0.05 -0.03 0.10 -0.04 2.34 2.41 2dkpA4 MET 107 H 0.03 0.14 -1.16 -0.55 8.47 6.93 2dkpA4 MET 107 HA 0.35 0.08 0.58 -0.75 4.52 4.77 2dkpA4 MET 107 HB2 0.31 0.13 0.06 -0.04 2.15 2.61 2dkpA4 MET 107 HB3 0.09 0.10 0.15 -0.04 2.03 2.33 2dkpA4 MET 107 HG2 0.12 -0.12 -0.23 -0.04 2.63 2.36 2dkpA4 MET 107 HG3 0.33 0.05 -0.10 -0.04 2.56 2.80 2dkpA4 MET 107 HE3 0.12 -0.01 -0.09 -0.04 2.10 2.08 2dkpA4 GLU 108 H 0.01 0.55 0.25 -0.55 8.60 8.86 2dkpA4 GLU 108 HA -0.03 0.01 0.44 -0.75 4.29 3.96 2dkpA4 GLU 108 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.12 2dkpA4 GLU 108 HB3 -0.02 0.07 0.20 -0.04 1.99 2.20 2dkpA4 GLU 108 HG2 -0.05 0.14 0.16 -0.04 2.34 2.55 2dkpA4 GLU 108 HG3 -0.05 0.01 -0.39 -0.04 2.34 1.87 2dkpA4 LEU 109 H -0.04 0.49 -0.28 -0.55 8.37 7.99 2dkpA4 LEU 109 HA -0.12 0.09 0.38 -0.75 4.35 3.95 2dkpA4 LEU 109 HB2 -0.27 0.06 -0.04 -0.04 1.64 1.35 2dkpA4 LEU 109 HB3 -0.29 0.03 -0.04 -0.04 1.64 1.30 2dkpA4 LEU 109 HG -0.09 0.13 -0.14 -0.04 1.64 1.50 2dkpA4 LEU 109 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.66 2dkpA4 LEU 109 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.69 2dkpA4 TRP 110 H 0.08 0.26 -0.35 -0.55 7.97 7.41 2dkpA4 TRP 110 HA -0.08 0.07 0.47 -0.75 4.62 4.32 2dkpA4 TRP 110 HB2 0.05 0.14 0.17 -0.04 3.23 3.55 2dkpA4 TRP 110 HB3 0.03 -0.04 -0.07 -0.04 3.23 3.11 2dkpA4 TRP 110 HD1 0.03 0.14 0.02 -0.04 7.22 7.37 2dkpA4 TRP 110 HE1 -0.06 -0.02 -0.15 -0.04 10.20 9.93 2dkpA4 TRP 110 HE3 -0.11 -0.04 0.05 -0.04 7.59 7.44 2dkpA4 TRP 110 HZ2 -0.17 0.16 0.01 -0.04 7.44 7.40 2dkpA4 TRP 110 HZ3 -0.09 -0.00 -0.06 -0.04 7.13 6.94 2dkpA4 TRP 110 HH2 -0.14 -0.05 -0.20 -0.04 7.19 6.76 2dkpA4 MET 111 H 0.00 0.66 -0.11 -0.55 8.47 8.47 2dkpA4 MET 111 HA -0.29 0.01 0.38 -0.75 4.52 3.86 2dkpA4 MET 111 HB2 -0.14 0.05 0.16 -0.04 2.15 2.18 2dkpA4 MET 111 HB3 -0.19 0.00 -0.07 -0.04 2.03 1.73 2dkpA4 MET 111 HG2 -0.98 -0.05 -0.08 -0.04 2.63 1.47 2dkpA4 MET 111 HG3 -0.65 0.11 -0.06 -0.04 2.56 1.92 2dkpA4 MET 111 HE3 -0.21 -0.01 -0.18 -0.04 2.10 1.67 2dkpA4 LYS 112 H -0.06 0.54 -0.01 -0.55 8.42 8.32 2dkpA4 LYS 112 HA -0.05 -0.01 0.29 -0.75 4.32 3.80 2dkpA4 LYS 112 HB2 -0.06 0.09 0.08 -0.04 1.87 1.94 2dkpA4 LYS 112 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.68 2dkpA4 LYS 112 HG2 -0.05 -0.01 0.15 -0.04 1.46 1.51 2dkpA4 LYS 112 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.34 2dkpA4 LYS 112 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2dkpA4 LYS 112 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.60 2dkpA4 LYS 112 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2dkpA4 LYS 112 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2dkpA4 ALA 113 H -0.03 0.17 -0.86 -0.55 8.40 7.14 2dkpA4 ALA 113 HA -0.02 0.07 0.50 -0.75 4.34 4.15 2dkpA4 ALA 113 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2dkpA4 MET 114 H 0.06 0.63 0.12 -0.55 8.47 8.73 2dkpA4 MET 114 HA -0.00 -0.01 0.29 -0.75 4.52 4.04 2dkpA4 MET 114 HB2 -0.09 0.04 0.18 -0.04 2.15 2.23 2dkpA4 MET 114 HB3 -0.07 -0.03 -0.09 -0.04 2.03 1.80 2dkpA4 MET 114 HG2 -0.10 -0.05 -0.02 -0.04 2.63 2.43 2dkpA4 MET 114 HG3 0.07 0.20 0.07 -0.04 2.56 2.85 2dkpA4 MET 114 HE3 -0.54 -0.02 -0.12 -0.04 2.10 1.38 2dkpA4 LEU 115 H -0.06 0.69 -0.17 -0.55 8.37 8.28 2dkpA4 LEU 115 HA -0.02 0.01 0.37 -0.75 4.35 3.95 2dkpA4 LEU 115 HB2 -0.05 0.15 -0.07 -0.04 1.64 1.62 2dkpA4 LEU 115 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.49 2dkpA4 LEU 115 HG -0.05 -0.03 -0.07 -0.04 1.64 1.45 2dkpA4 LEU 115 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 2dkpA4 LEU 115 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.61 2dkpA4 ASP 116 H -0.02 0.37 -0.41 -0.55 8.40 7.80 2dkpA4 ASP 116 HA -0.01 -0.01 0.45 -0.75 4.63 4.31 2dkpA4 ASP 116 HB2 -0.02 0.26 0.28 -0.04 2.71 3.19 2dkpA4 ASP 116 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 2dkpA4 ALA 117 H -0.00 0.48 -0.35 -0.55 8.40 7.98 2dkpA4 ALA 117 HA 0.01 0.13 0.80 -0.75 4.34 4.53 2dkpA4 ALA 117 HB3 0.01 -0.06 -0.02 -0.04 1.41 1.29 2dkpA4 ALA 118 H 0.00 0.18 -0.28 -0.55 8.40 7.76 2dkpA4 ALA 118 HA 0.03 0.23 0.47 -0.75 4.34 4.32 2dkpA4 ALA 118 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 2dkpA4 LEU 119 H 0.00 0.57 0.15 -0.55 8.37 8.54 2dkpA4 LEU 119 HA -0.00 0.05 0.40 -0.75 4.35 4.04 2dkpA4 LEU 119 HB2 -0.00 -0.08 0.13 -0.04 1.64 1.64 2dkpA4 LEU 119 HB3 -0.01 0.11 0.17 -0.04 1.64 1.87 2dkpA4 LEU 119 HG -0.01 -0.08 -0.01 -0.04 1.64 1.50 2dkpA4 LEU 119 HD13 -0.00 -0.12 -0.03 -0.04 0.93 0.73 2dkpA4 LEU 119 HD23 -0.00 -0.03 -0.28 -0.04 0.89 0.53 2dkpA4 VAL 120 H 0.00 0.01 -0.90 -0.55 8.24 6.81 2dkpA4 VAL 120 HA -0.00 -0.00 0.56 -0.75 4.13 3.93 2dkpA4 VAL 120 HB 0.00 0.02 0.01 -0.04 2.12 2.11 2dkpA4 VAL 120 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 2dkpA4 VAL 120 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.77 2dkpA4 GLN 121 H -0.01 0.10 0.08 -0.55 8.47 8.10 2dkpA4 GLN 121 HA -0.02 0.31 0.88 -0.75 4.36 4.79 2dkpA4 GLN 121 HB2 -0.01 -0.07 0.23 -0.04 2.15 2.25 2dkpA4 GLN 121 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 2dkpA4 GLN 121 HG2 -0.02 0.06 -0.08 -0.04 2.40 2.32 2dkpA4 GLN 121 HG3 -0.01 0.11 -0.32 -0.04 2.39 2.13 2dkpA4 GLN 121 HE21 -0.01 0.24 0.07 -0.04 6.97 7.24 2dkpA4 GLN 121 HE22 -0.01 -0.10 0.04 -0.04 7.69 7.58 2dkpA4 THR 122 H -0.01 0.34 -0.16 -0.55 8.28 7.90 2dkpA4 THR 122 HA -0.01 0.09 0.97 -0.75 4.39 4.69 2dkpA4 THR 122 HB -0.00 -0.09 -0.12 -0.04 4.32 4.07 2dkpA4 THR 122 HG23 0.00 0.06 -0.04 -0.04 1.22 1.20 2dkpA4 SER 123 H -0.01 0.08 0.11 -0.55 8.46 8.10 2dkpA4 SER 123 HA -0.01 0.00 0.46 -0.75 4.49 4.19 2dkpA4 SER 123 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 2dkpA4 SER 123 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 2dkpA4 GLY 124 H -0.00 -0.01 0.16 -0.55 8.43 8.03 2dkpA4 GLY 124 HA2 0.01 -0.06 0.39 -0.51 4.01 3.84 2dkpA4 GLY 124 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 2dkpA4 PRO 125 HA 0.02 0.10 0.45 -0.51 4.44 4.50 2dkpA4 PRO 125 HB2 0.04 -0.13 0.12 -0.04 2.28 2.26 2dkpA4 PRO 125 HB3 0.04 -0.02 0.11 -0.04 2.02 2.10 2dkpA4 PRO 125 HG2 0.02 0.25 -0.01 -0.04 2.03 2.26 2dkpA4 PRO 125 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 2dkpA4 PRO 125 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 2dkpA4 PRO 125 HD3 0.01 0.05 0.18 -0.04 3.65 3.85 2dkpA4 SER 126 H 0.04 0.05 0.15 -0.55 8.46 8.15 2dkpA4 SER 126 HA 0.02 0.13 0.41 -0.75 4.49 4.30 2dkpA4 SER 126 HB2 0.04 0.07 0.14 -0.04 3.95 4.15 2dkpA4 SER 126 HB3 0.03 -0.13 0.19 -0.04 3.93 3.98 2dkpA4 SER 127 H 0.02 -0.03 0.03 -0.55 8.46 7.93 2dkpA4 SER 127 HA 0.01 0.07 0.40 -0.75 4.49 4.22 2dkpA4 SER 127 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 2dkpA4 SER 127 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2dkpA4 GLY 128 H 0.01 0.20 0.03 -0.55 8.43 8.12 2dkpA4 GLY 128 HA2 0.01 0.04 0.12 -0.51 4.01 3.67 2dkpA4 GLY 128 HA3 0.01 0.24 0.27 -0.51 4.01 4.02