============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 26 0.840 8.878 1.993 -7.474 -99.200 -91.000 TRP 38 1.040 -1.828 -10.044 0.967 -99.200 -91.000 TRP6 38 1.020 -2.359 -11.432 2.799 -99.200 -91.000 TYR 44 0.840 3.495 -7.316 8.301 -99.200 -91.000 TYR 80 0.840 -1.267 -3.567 -4.323 -99.200 -91.000 TYR 83 0.840 1.686 -0.405 -15.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk5A4 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 2dk5A4 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.61 2dk5A4 SER 2 H -0.00 0.21 0.16 -0.55 8.46 8.29 2dk5A4 SER 2 HA -0.00 0.10 0.49 -0.75 4.49 4.32 2dk5A4 SER 2 HB2 -0.00 -0.05 -0.16 -0.04 3.95 3.70 2dk5A4 SER 2 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 2dk5A4 SER 3 H -0.00 0.30 0.22 -0.55 8.46 8.43 2dk5A4 SER 3 HA -0.00 0.09 0.50 -0.75 4.49 4.33 2dk5A4 SER 3 HB2 -0.00 0.11 -0.27 -0.04 3.95 3.75 2dk5A4 SER 3 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.82 2dk5A4 GLY 4 H -0.00 0.11 0.09 -0.55 8.43 8.08 2dk5A4 GLY 4 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 2dk5A4 GLY 4 HA3 -0.00 0.20 0.80 -0.51 4.01 4.50 2dk5A4 SER 5 H -0.00 0.19 0.05 -0.55 8.46 8.15 2dk5A4 SER 5 HA -0.00 0.23 0.89 -0.75 4.49 4.85 2dk5A4 SER 5 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 2dk5A4 SER 5 HB3 -0.00 0.05 -0.11 -0.04 3.93 3.82 2dk5A4 SER 6 H -0.00 0.22 -0.05 -0.55 8.46 8.08 2dk5A4 SER 6 HA -0.00 0.02 0.28 -0.75 4.49 4.04 2dk5A4 SER 6 HB2 -0.00 0.01 0.18 -0.04 3.95 4.10 2dk5A4 SER 6 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.88 2dk5A4 GLY 7 H -0.00 -0.02 -0.49 -0.55 8.43 7.37 2dk5A4 GLY 7 HA2 -0.00 0.15 0.68 -0.51 4.01 4.32 2dk5A4 GLY 7 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 2dk5A4 ASP 8 H -0.00 0.28 0.02 -0.55 8.40 8.15 2dk5A4 ASP 8 HA -0.00 0.13 0.72 -0.75 4.63 4.72 2dk5A4 ASP 8 HB2 -0.00 0.04 -0.13 -0.04 2.71 2.57 2dk5A4 ASP 8 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61 2dk5A4 SER 9 H -0.00 0.22 0.09 -0.55 8.46 8.21 2dk5A4 SER 9 HA -0.00 0.17 0.97 -0.75 4.49 4.88 2dk5A4 SER 9 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.81 2dk5A4 SER 9 HB3 -0.00 0.01 0.03 -0.04 3.93 3.93 2dk5A4 GLN 10 H -0.00 0.18 0.10 -0.55 8.47 8.20 2dk5A4 GLN 10 HA -0.00 0.09 0.63 -0.75 4.36 4.32 2dk5A4 GLN 10 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 2dk5A4 GLN 10 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 2dk5A4 GLN 10 HG2 -0.00 0.01 0.12 -0.04 2.40 2.48 2dk5A4 GLN 10 HG3 -0.00 0.00 0.18 -0.04 2.39 2.53 2dk5A4 GLN 10 HE21 -0.00 0.01 0.04 -0.04 6.97 6.97 2dk5A4 GLN 10 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2dk5A4 ASN 11 H -0.01 0.25 0.13 -0.55 8.53 8.36 2dk5A4 ASN 11 HA -0.01 0.01 0.50 -0.75 4.76 4.51 2dk5A4 ASN 11 HB2 -0.00 0.03 -0.18 -0.04 2.88 2.68 2dk5A4 ASN 11 HB3 -0.00 -0.03 -0.09 -0.04 2.79 2.62 2dk5A4 ASN 11 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.02 2dk5A4 ASN 11 HD22 -0.01 -0.12 0.10 -0.04 7.74 7.68 2dk5A4 ALA 12 H -0.01 0.12 0.11 -0.55 8.40 8.07 2dk5A4 ALA 12 HA -0.01 0.17 0.78 -0.75 4.34 4.54 2dk5A4 ALA 12 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 2dk5A4 GLY 13 H -0.01 0.02 -0.00 -0.55 8.43 7.89 2dk5A4 GLY 13 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2dk5A4 GLY 13 HA3 -0.01 0.21 0.73 -0.51 4.01 4.43 2dk5A4 LYS 14 H -0.01 0.34 -0.34 -0.55 8.42 7.85 2dk5A4 LYS 14 HA -0.01 0.20 0.88 -0.75 4.32 4.63 2dk5A4 LYS 14 HB2 -0.01 0.13 0.00 -0.04 1.87 1.95 2dk5A4 LYS 14 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.64 2dk5A4 LYS 14 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2dk5A4 LYS 14 HG3 -0.01 -0.01 -0.16 -0.04 1.46 1.24 2dk5A4 LYS 14 HD2 -0.01 0.10 0.02 -0.04 1.69 1.77 2dk5A4 LYS 14 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 2dk5A4 LYS 14 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dk5A4 LYS 14 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2dk5A4 MET 15 H -0.02 0.14 0.08 -0.55 8.47 8.12 2dk5A4 MET 15 HA -0.03 0.06 0.31 -0.75 4.52 4.10 2dk5A4 MET 15 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 2dk5A4 MET 15 HB3 -0.03 -0.05 0.07 -0.04 2.03 1.98 2dk5A4 MET 15 HG2 -0.04 0.01 -0.12 -0.04 2.63 2.44 2dk5A4 MET 15 HG3 -0.06 0.05 0.02 -0.04 2.56 2.54 2dk5A4 MET 15 HE3 -0.14 0.02 -0.04 -0.04 2.10 1.91 2dk5A4 LYS 16 H -0.02 0.14 -0.27 -0.55 8.42 7.72 2dk5A4 LYS 16 HA -0.02 0.10 0.42 -0.75 4.32 4.07 2dk5A4 LYS 16 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.83 2dk5A4 LYS 16 HB3 -0.02 0.25 -0.10 -0.04 1.79 1.88 2dk5A4 LYS 16 HG2 -0.02 -0.10 -0.17 -0.04 1.46 1.12 2dk5A4 LYS 16 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.21 2dk5A4 LYS 16 HD2 -0.02 0.09 -0.07 -0.04 1.69 1.64 2dk5A4 LYS 16 HD3 -0.02 -0.09 -0.07 -0.04 1.68 1.45 2dk5A4 LYS 16 HE2 -0.02 -0.08 -0.09 -0.04 2.99 2.77 2dk5A4 LYS 16 HE3 -0.02 0.04 -0.10 -0.04 2.99 2.87 2dk5A4 GLY 17 H -0.01 0.14 0.11 -0.55 8.43 8.11 2dk5A4 GLY 17 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 2dk5A4 GLY 17 HA3 -0.01 -0.02 0.43 -0.51 4.01 3.90 2dk5A4 SER 18 H -0.01 -0.03 0.20 -0.55 8.46 8.07 2dk5A4 SER 18 HA -0.01 0.24 0.94 -0.75 4.49 4.90 2dk5A4 SER 18 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 2dk5A4 SER 18 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 2dk5A4 ASP 19 H -0.01 -0.06 0.17 -0.55 8.40 7.96 2dk5A4 ASP 19 HA -0.00 0.11 0.34 -0.75 4.63 4.33 2dk5A4 ASP 19 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 2dk5A4 ASP 19 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.72 2dk5A4 ASN 20 H -0.00 0.19 0.07 -0.55 8.53 8.25 2dk5A4 ASN 20 HA -0.00 0.19 0.93 -0.75 4.76 5.13 2dk5A4 ASN 20 HB2 0.01 -0.10 0.13 -0.04 2.88 2.88 2dk5A4 ASN 20 HB3 0.00 0.13 0.02 -0.04 2.79 2.91 2dk5A4 ASN 20 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2dk5A4 ASN 20 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 2dk5A4 GLN 21 H -0.01 0.24 -0.06 -0.55 8.47 8.09 2dk5A4 GLN 21 HA -0.00 0.31 0.84 -0.75 4.36 4.75 2dk5A4 GLN 21 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.14 2dk5A4 GLN 21 HB3 -0.02 0.05 -0.04 -0.04 2.02 1.97 2dk5A4 GLN 21 HG2 -0.01 0.10 -0.07 -0.04 2.40 2.38 2dk5A4 GLN 21 HG3 -0.01 -0.12 -0.24 -0.04 2.39 1.98 2dk5A4 GLN 21 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 2dk5A4 GLN 21 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.63 2dk5A4 GLU 22 H -0.01 0.18 0.09 -0.55 8.60 8.31 2dk5A4 GLU 22 HA -0.01 0.09 0.33 -0.75 4.29 3.95 2dk5A4 GLU 22 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 2dk5A4 GLU 22 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.93 2dk5A4 GLU 22 HG2 -0.04 0.07 -0.04 -0.04 2.34 2.29 2dk5A4 GLU 22 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 2dk5A4 LYS 23 H 0.01 -0.04 -0.63 -0.55 8.42 7.21 2dk5A4 LYS 23 HA 0.08 0.16 0.54 -0.75 4.32 4.35 2dk5A4 LYS 23 HB2 0.02 -0.08 -0.02 -0.04 1.87 1.74 2dk5A4 LYS 23 HB3 0.05 0.10 -0.10 -0.04 1.79 1.79 2dk5A4 LYS 23 HG2 0.01 0.07 -0.02 -0.04 1.46 1.48 2dk5A4 LYS 23 HG3 -0.01 -0.08 -0.07 -0.04 1.46 1.26 2dk5A4 LYS 23 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 2dk5A4 LYS 23 HD3 0.01 0.06 -0.02 -0.04 1.68 1.70 2dk5A4 LYS 23 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 2dk5A4 LYS 23 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 2dk5A4 LEU 24 H 0.03 0.10 -0.31 -0.55 8.37 7.65 2dk5A4 LEU 24 HA 0.03 0.06 0.31 -0.75 4.35 4.00 2dk5A4 LEU 24 HB2 0.01 0.05 0.17 -0.04 1.64 1.84 2dk5A4 LEU 24 HB3 0.01 0.04 0.20 -0.04 1.64 1.84 2dk5A4 LEU 24 HG 0.01 -0.10 -0.22 -0.04 1.64 1.29 2dk5A4 LEU 24 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2dk5A4 LEU 24 HD23 0.00 0.03 0.10 -0.04 0.89 0.98 2dk5A4 VAL 25 H 0.03 0.41 -0.46 -0.55 8.24 7.66 2dk5A4 VAL 25 HA 0.01 0.08 0.45 -0.75 4.13 3.92 2dk5A4 VAL 25 HB 0.02 0.03 -0.01 -0.04 2.12 2.11 2dk5A4 VAL 25 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 2dk5A4 VAL 25 HG23 -0.02 0.06 -0.10 -0.04 0.95 0.85 2dk5A4 TYR 26 H 0.14 0.38 -0.16 -0.55 8.29 8.09 2dk5A4 TYR 26 HA -0.01 -0.02 0.33 -0.75 4.56 4.12 2dk5A4 TYR 26 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 2dk5A4 TYR 26 HB3 -0.00 0.08 0.20 -0.04 2.98 3.22 2dk5A4 TYR 26 HD2 0.01 -0.00 -0.10 -0.04 7.15 7.01 2dk5A4 TYR 26 HE2 0.03 0.07 -0.03 -0.04 6.85 6.87 2dk5A4 GLN 27 H 0.08 0.58 -0.46 -0.55 8.47 8.13 2dk5A4 GLN 27 HA -0.14 0.03 0.38 -0.75 4.36 3.87 2dk5A4 GLN 27 HB2 0.03 0.14 -0.00 -0.04 2.15 2.28 2dk5A4 GLN 27 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.95 2dk5A4 GLN 27 HG2 0.15 -0.01 -0.04 -0.04 2.40 2.46 2dk5A4 GLN 27 HG3 0.06 -0.05 -0.12 -0.04 2.39 2.24 2dk5A4 GLN 27 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.94 2dk5A4 GLN 27 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.64 2dk5A4 ILE 28 H -0.03 0.40 -0.50 -0.55 8.25 7.58 2dk5A4 ILE 28 HA -0.02 0.11 0.61 -0.75 4.18 4.14 2dk5A4 ILE 28 HB 0.01 0.09 0.15 -0.04 1.89 2.09 2dk5A4 ILE 28 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.39 2dk5A4 ILE 28 HG13 0.01 0.18 0.03 -0.04 1.21 1.38 2dk5A4 ILE 28 HG23 0.03 -0.04 -0.05 -0.04 0.93 0.83 2dk5A4 ILE 28 HD13 0.02 -0.08 -0.12 -0.04 0.88 0.66 2dk5A4 ILE 29 H -0.06 0.44 -0.07 -0.55 8.25 8.01 2dk5A4 ILE 29 HA 0.02 0.05 0.34 -0.75 4.18 3.83 2dk5A4 ILE 29 HB -0.09 0.09 0.04 -0.04 1.89 1.88 2dk5A4 ILE 29 HG12 0.04 -0.04 -0.12 -0.04 1.49 1.33 2dk5A4 ILE 29 HG13 -0.01 0.16 -0.07 -0.04 1.21 1.25 2dk5A4 ILE 29 HG23 0.07 -0.00 -0.31 -0.04 0.93 0.65 2dk5A4 ILE 29 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.65 2dk5A4 GLU 30 H -0.26 0.49 -0.13 -0.55 8.60 8.15 2dk5A4 GLU 30 HA -0.09 -0.01 0.39 -0.75 4.29 3.83 2dk5A4 GLU 30 HB2 -0.15 -0.04 0.07 -0.04 2.09 1.93 2dk5A4 GLU 30 HB3 -0.48 0.06 0.10 -0.04 1.99 1.63 2dk5A4 GLU 30 HG2 -0.22 -0.04 -0.02 -0.04 2.34 2.01 2dk5A4 GLU 30 HG3 -0.18 0.11 -0.08 -0.04 2.34 2.16 2dk5A4 ASP 31 H -0.07 0.13 -0.75 -0.55 8.40 7.16 2dk5A4 ASP 31 HA -0.03 0.03 0.39 -0.75 4.63 4.27 2dk5A4 ASP 31 HB2 -0.03 0.23 0.19 -0.04 2.71 3.05 2dk5A4 ASP 31 HB3 -0.01 0.07 0.04 -0.04 2.70 2.76 2dk5A4 ALA 32 H -0.01 0.33 -0.29 -0.55 8.40 7.88 2dk5A4 ALA 32 HA 0.02 -0.03 0.36 -0.75 4.34 3.93 2dk5A4 ALA 32 HB3 0.04 0.03 -0.02 -0.04 1.41 1.41 2dk5A4 GLY 33 H -0.00 0.20 -0.45 -0.55 8.43 7.63 2dk5A4 GLY 33 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 2dk5A4 GLY 33 HA3 0.00 0.11 0.74 -0.51 4.01 4.35 2dk5A4 ASN 34 H 0.00 0.15 0.16 -0.55 8.53 8.29 2dk5A4 ASN 34 HA 0.01 0.08 0.36 -0.75 4.76 4.45 2dk5A4 ASN 34 HB2 0.00 0.07 0.04 -0.04 2.88 2.95 2dk5A4 ASN 34 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 2dk5A4 ASN 34 HD21 -0.00 0.04 -0.14 -0.04 7.03 6.89 2dk5A4 ASN 34 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.57 2dk5A4 LYS 35 H 0.00 0.06 -0.14 -0.55 8.42 7.78 2dk5A4 LYS 35 HA -0.00 -0.01 0.30 -0.75 4.32 3.85 2dk5A4 LYS 35 HB2 0.01 0.13 0.05 -0.04 1.87 2.02 2dk5A4 LYS 35 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.68 2dk5A4 LYS 35 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.42 2dk5A4 LYS 35 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 2dk5A4 LYS 35 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 2dk5A4 LYS 35 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 2dk5A4 LYS 35 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.92 2dk5A4 LYS 35 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2dk5A4 GLY 36 H 0.02 0.10 -0.55 -0.55 8.43 7.46 2dk5A4 GLY 36 HA2 0.05 0.14 0.26 -0.51 4.01 3.95 2dk5A4 GLY 36 HA3 0.03 0.12 0.79 -0.51 4.01 4.44 2dk5A4 ILE 37 H 0.11 0.42 0.33 -0.55 8.25 8.56 2dk5A4 ILE 37 HA 0.13 0.11 0.70 -0.75 4.18 4.37 2dk5A4 ILE 37 HB 0.09 0.14 -0.15 -0.04 1.89 1.94 2dk5A4 ILE 37 HG12 0.18 0.03 -0.17 -0.04 1.49 1.49 2dk5A4 ILE 37 HG13 0.14 -0.01 0.09 -0.04 1.21 1.39 2dk5A4 ILE 37 HG23 0.15 0.04 -0.09 -0.04 0.93 0.99 2dk5A4 ILE 37 HD13 0.09 -0.00 -0.22 -0.04 0.88 0.70 2dk5A4 TRP 38 H 0.32 0.17 0.15 -0.55 7.97 8.06 2dk5A4 TRP 38 HA 0.07 0.24 0.74 -0.75 4.62 4.92 2dk5A4 TRP 38 HB2 0.05 0.13 0.09 -0.04 3.23 3.46 2dk5A4 TRP 38 HB3 0.09 -0.21 0.15 -0.04 3.23 3.22 2dk5A4 TRP 38 HD1 0.04 0.19 0.10 -0.04 7.22 7.50 2dk5A4 TRP 38 HE1 0.02 -0.16 0.14 -0.04 10.20 10.16 2dk5A4 TRP 38 HE3 0.05 0.00 0.02 -0.04 7.59 7.62 2dk5A4 TRP 38 HZ2 0.02 0.12 0.08 -0.04 7.44 7.62 2dk5A4 TRP 38 HZ3 0.04 0.04 -0.00 -0.04 7.13 7.17 2dk5A4 TRP 38 HH2 0.03 0.05 0.01 -0.04 7.19 7.24 2dk5A4 SER 39 H 0.44 0.45 0.28 -0.55 8.46 9.08 2dk5A4 SER 39 HA 0.15 0.09 0.32 -0.75 4.49 4.29 2dk5A4 SER 39 HB2 0.05 0.00 0.04 -0.04 3.95 4.01 2dk5A4 SER 39 HB3 0.32 0.17 0.20 -0.04 3.93 4.59 2dk5A4 ARG 40 H -0.62 0.03 -0.47 -0.55 8.46 6.85 2dk5A4 ARG 40 HA -0.29 0.06 0.45 -0.75 4.34 3.80 2dk5A4 ARG 40 HB2 -0.51 -0.04 0.08 -0.04 1.90 1.39 2dk5A4 ARG 40 HB3 -0.09 0.06 -0.02 -0.04 1.80 1.71 2dk5A4 ARG 40 HG2 -0.47 0.04 0.02 -0.04 1.67 1.22 2dk5A4 ARG 40 HG3 -0.86 -0.08 0.02 -0.04 1.67 0.71 2dk5A4 ARG 40 HD2 -3.70 -0.03 0.02 -0.04 3.22 -0.53 2dk5A4 ARG 40 HD3 -0.84 0.05 0.01 -0.04 3.22 2.40 2dk5A4 ASP 41 H 0.18 0.07 -0.01 -0.55 8.40 8.08 2dk5A4 ASP 41 HA 0.37 0.03 0.33 -0.75 4.63 4.61 2dk5A4 ASP 41 HB2 0.22 0.11 0.16 -0.04 2.71 3.16 2dk5A4 ASP 41 HB3 0.15 0.06 0.03 -0.04 2.70 2.90 2dk5A4 VAL 42 H 0.08 0.27 -0.85 -0.55 8.24 7.19 2dk5A4 VAL 42 HA 0.06 0.02 0.43 -0.75 4.13 3.89 2dk5A4 VAL 42 HB -0.04 0.18 0.13 -0.04 2.12 2.35 2dk5A4 VAL 42 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 2dk5A4 VAL 42 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.81 2dk5A4 ARG 43 H -0.15 0.34 0.11 -0.55 8.46 8.21 2dk5A4 ARG 43 HA -0.16 0.03 0.34 -0.75 4.34 3.80 2dk5A4 ARG 43 HB2 -0.60 0.16 0.21 -0.04 1.90 1.64 2dk5A4 ARG 43 HB3 -0.49 -0.00 -0.03 -0.04 1.80 1.23 2dk5A4 ARG 43 HG2 -0.18 0.08 -0.04 -0.04 1.67 1.49 2dk5A4 ARG 43 HG3 -0.23 0.01 0.08 -0.04 1.67 1.49 2dk5A4 ARG 43 HD2 -0.17 -0.19 0.06 -0.04 3.22 2.88 2dk5A4 ARG 43 HD3 -0.29 0.02 0.04 -0.04 3.22 2.95 2dk5A4 TYR 44 H -0.34 0.24 -0.51 -0.55 8.29 7.13 2dk5A4 TYR 44 HA -0.02 0.05 0.46 -0.75 4.56 4.30 2dk5A4 TYR 44 HB2 -0.00 0.05 0.11 -0.04 3.06 3.18 2dk5A4 TYR 44 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.96 2dk5A4 TYR 44 HD2 -0.01 0.09 -0.03 -0.04 7.15 7.16 2dk5A4 TYR 44 HE2 -0.04 -0.14 -0.39 -0.04 6.85 6.24 2dk5A4 LYS 45 H 0.19 0.37 0.12 -0.55 8.42 8.55 2dk5A4 LYS 45 HA 0.06 0.02 0.41 -0.75 4.32 4.05 2dk5A4 LYS 45 HB2 0.06 -0.11 0.24 -0.04 1.87 2.02 2dk5A4 LYS 45 HB3 0.04 -0.00 0.05 -0.04 1.79 1.83 2dk5A4 LYS 45 HG2 0.12 0.27 0.21 -0.04 1.46 2.02 2dk5A4 LYS 45 HG3 0.06 -0.04 0.03 -0.04 1.46 1.47 2dk5A4 LYS 45 HD2 0.06 -0.03 0.01 -0.04 1.69 1.70 2dk5A4 LYS 45 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 2dk5A4 LYS 45 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2dk5A4 LYS 45 HE3 0.03 0.02 0.03 -0.04 2.99 3.04 2dk5A4 SER 46 H 0.02 0.42 0.06 -0.55 8.46 8.41 2dk5A4 SER 46 HA 0.01 0.04 0.25 -0.75 4.49 4.04 2dk5A4 SER 46 HB2 -0.01 -0.07 -0.09 -0.04 3.95 3.73 2dk5A4 SER 46 HB3 -0.01 -0.06 -0.04 -0.04 3.93 3.79 2dk5A4 ASN 47 H -0.01 0.23 -0.84 -0.55 8.53 7.36 2dk5A4 ASN 47 HA -0.02 0.11 0.36 -0.75 4.76 4.46 2dk5A4 ASN 47 HB2 0.01 0.14 -0.19 -0.04 2.88 2.80 2dk5A4 ASN 47 HB3 -0.00 0.07 0.26 -0.04 2.79 3.07 2dk5A4 ASN 47 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 2dk5A4 ASN 47 HD22 0.00 -0.08 0.06 -0.04 7.74 7.68 2dk5A4 LEU 48 H -0.06 0.11 -0.20 -0.55 8.37 7.68 2dk5A4 LEU 48 HA -0.04 0.23 0.89 -0.75 4.35 4.67 2dk5A4 LEU 48 HB2 -0.05 -0.07 -0.14 -0.04 1.64 1.34 2dk5A4 LEU 48 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.44 2dk5A4 LEU 48 HG -0.02 0.24 -0.33 -0.04 1.64 1.49 2dk5A4 LEU 48 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.71 2dk5A4 LEU 48 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.82 2dk5A4 PRO 49 HA -0.08 0.16 0.45 -0.51 4.44 4.46 2dk5A4 PRO 49 HB2 -0.05 -0.13 0.04 -0.04 2.28 2.10 2dk5A4 PRO 49 HB3 -0.05 0.15 0.12 -0.04 2.02 2.20 2dk5A4 PRO 49 HG2 -0.04 -0.12 0.05 -0.04 2.03 1.87 2dk5A4 PRO 49 HG3 -0.03 0.14 0.07 -0.04 2.03 2.16 2dk5A4 PRO 49 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 2dk5A4 PRO 49 HD3 -0.04 0.28 0.19 -0.04 3.65 4.04 2dk5A4 LEU 50 H -0.09 0.25 0.19 -0.55 8.37 8.17 2dk5A4 LEU 50 HA -0.10 0.10 0.40 -0.75 4.35 3.99 2dk5A4 LEU 50 HB2 -0.10 0.08 0.17 -0.04 1.64 1.75 2dk5A4 LEU 50 HB3 -0.06 0.00 0.10 -0.04 1.64 1.64 2dk5A4 LEU 50 HG -0.08 0.07 0.00 -0.04 1.64 1.59 2dk5A4 LEU 50 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2dk5A4 LEU 50 HD23 -0.13 0.00 0.02 -0.04 0.89 0.74 2dk5A4 THR 51 H -0.05 0.13 -0.20 -0.55 8.28 7.61 2dk5A4 THR 51 HA -0.04 0.09 0.34 -0.75 4.39 4.03 2dk5A4 THR 51 HB -0.03 0.02 0.08 -0.04 4.32 4.34 2dk5A4 THR 51 HG23 -0.03 -0.00 -0.15 -0.04 1.22 0.99 2dk5A4 GLU 52 H -0.05 0.36 -0.65 -0.55 8.60 7.71 2dk5A4 GLU 52 HA -0.04 0.12 0.63 -0.75 4.29 4.25 2dk5A4 GLU 52 HB2 -0.05 0.19 0.08 -0.04 2.09 2.27 2dk5A4 GLU 52 HB3 -0.04 -0.02 -0.10 -0.04 1.99 1.78 2dk5A4 GLU 52 HG2 -0.03 -0.05 -0.09 -0.04 2.34 2.13 2dk5A4 GLU 52 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2dk5A4 ILE 53 H -0.07 0.56 0.01 -0.55 8.25 8.19 2dk5A4 ILE 53 HA -0.08 0.02 0.36 -0.75 4.18 3.73 2dk5A4 ILE 53 HB -0.10 0.02 0.09 -0.04 1.89 1.87 2dk5A4 ILE 53 HG12 -0.11 -0.02 -0.03 -0.04 1.49 1.28 2dk5A4 ILE 53 HG13 -0.07 -0.04 -0.10 -0.04 1.21 0.96 2dk5A4 ILE 53 HG23 -0.09 0.06 -0.09 -0.04 0.93 0.77 2dk5A4 ILE 53 HD13 -0.08 -0.01 -0.31 -0.04 0.88 0.44 2dk5A4 ASN 54 H -0.06 0.66 -0.19 -0.55 8.53 8.40 2dk5A4 ASN 54 HA -0.04 0.05 0.42 -0.75 4.76 4.44 2dk5A4 ASN 54 HB2 -0.03 0.09 0.08 -0.04 2.88 2.98 2dk5A4 ASN 54 HB3 -0.02 0.03 -0.08 -0.04 2.79 2.68 2dk5A4 ASN 54 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.93 2dk5A4 ASN 54 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 2dk5A4 LYS 55 H -0.04 0.30 -0.23 -0.55 8.42 7.89 2dk5A4 LYS 55 HA -0.03 0.06 0.42 -0.75 4.32 4.02 2dk5A4 LYS 55 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2dk5A4 LYS 55 HB3 -0.03 0.06 0.15 -0.04 1.79 1.93 2dk5A4 LYS 55 HG2 -0.04 0.18 0.33 -0.04 1.46 1.89 2dk5A4 LYS 55 HG3 -0.04 0.04 -0.07 -0.04 1.46 1.36 2dk5A4 LYS 55 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2dk5A4 LYS 55 HD3 -0.03 0.02 0.02 -0.04 1.68 1.66 2dk5A4 LYS 55 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2dk5A4 LYS 55 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.91 2dk5A4 ILE 56 H -0.06 0.51 -0.33 -0.55 8.25 7.82 2dk5A4 ILE 56 HA -0.05 0.02 0.45 -0.75 4.18 3.85 2dk5A4 ILE 56 HB -0.07 0.03 0.10 -0.04 1.89 1.92 2dk5A4 ILE 56 HG12 -0.03 -0.15 -0.11 -0.04 1.49 1.16 2dk5A4 ILE 56 HG13 -0.04 0.05 0.01 -0.04 1.21 1.19 2dk5A4 ILE 56 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2dk5A4 ILE 56 HD13 -0.03 -0.07 -0.28 -0.04 0.88 0.46 2dk5A4 LEU 57 H -0.14 0.66 -0.06 -0.55 8.37 8.29 2dk5A4 LEU 57 HA -0.30 -0.03 0.29 -0.75 4.35 3.56 2dk5A4 LEU 57 HB2 -0.29 0.14 0.21 -0.04 1.64 1.66 2dk5A4 LEU 57 HB3 -1.17 -0.04 -0.05 -0.04 1.64 0.34 2dk5A4 LEU 57 HG -0.22 0.10 0.13 -0.04 1.64 1.60 2dk5A4 LEU 57 HD13 -0.13 -0.02 0.00 -0.04 0.93 0.74 2dk5A4 LEU 57 HD23 -0.38 -0.02 -0.04 -0.04 0.89 0.40 2dk5A4 LYS 58 H -0.10 0.41 -0.41 -0.55 8.42 7.77 2dk5A4 LYS 58 HA 0.01 0.04 0.40 -0.75 4.32 4.02 2dk5A4 LYS 58 HB2 -0.00 0.16 0.11 -0.04 1.87 2.09 2dk5A4 LYS 58 HB3 -0.02 0.01 0.07 -0.04 1.79 1.82 2dk5A4 LYS 58 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 2dk5A4 LYS 58 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.37 2dk5A4 LYS 58 HD2 0.10 -0.02 -0.03 -0.04 1.69 1.70 2dk5A4 LYS 58 HD3 0.05 0.00 -0.02 -0.04 1.68 1.68 2dk5A4 LYS 58 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2dk5A4 LYS 58 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2dk5A4 ASN 59 H -0.04 0.52 -0.05 -0.55 8.53 8.41 2dk5A4 ASN 59 HA -0.03 0.00 0.34 -0.75 4.76 4.32 2dk5A4 ASN 59 HB2 -0.04 0.12 0.28 -0.04 2.88 3.19 2dk5A4 ASN 59 HB3 -0.04 -0.06 -0.00 -0.04 2.79 2.65 2dk5A4 ASN 59 HD21 -0.03 -0.07 -0.11 -0.04 7.03 6.78 2dk5A4 ASN 59 HD22 -0.03 -0.08 -0.02 -0.04 7.74 7.57 2dk5A4 LEU 60 H -0.05 0.55 -0.30 -0.55 8.37 8.02 2dk5A4 LEU 60 HA -0.05 0.01 0.40 -0.75 4.35 3.96 2dk5A4 LEU 60 HB2 -0.01 0.19 0.06 -0.04 1.64 1.84 2dk5A4 LEU 60 HB3 0.05 -0.10 -0.03 -0.04 1.64 1.51 2dk5A4 LEU 60 HG -0.02 0.09 0.04 -0.04 1.64 1.71 2dk5A4 LEU 60 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 2dk5A4 LEU 60 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2dk5A4 GLU 61 H -0.02 0.44 -0.11 -0.55 8.60 8.36 2dk5A4 GLU 61 HA -0.04 0.22 0.40 -0.75 4.29 4.12 2dk5A4 GLU 61 HB2 0.02 0.18 0.21 -0.04 2.09 2.46 2dk5A4 GLU 61 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 2dk5A4 GLU 61 HG2 0.13 -0.01 -0.32 -0.04 2.34 2.10 2dk5A4 GLU 61 HG3 0.12 0.17 -0.02 -0.04 2.34 2.57 2dk5A4 SER 62 H -0.05 0.43 -0.72 -0.55 8.46 7.57 2dk5A4 SER 62 HA -0.07 0.11 0.76 -0.75 4.49 4.53 2dk5A4 SER 62 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.85 2dk5A4 SER 62 HB3 -0.04 0.07 0.06 -0.04 3.93 3.98 2dk5A4 LYS 63 H -0.06 0.38 0.11 -0.55 8.42 8.30 2dk5A4 LYS 63 HA -0.05 0.11 0.61 -0.75 4.32 4.24 2dk5A4 LYS 63 HB2 -0.07 -0.04 0.15 -0.04 1.87 1.86 2dk5A4 LYS 63 HB3 -0.07 -0.03 0.17 -0.04 1.79 1.82 2dk5A4 LYS 63 HG2 -0.05 -0.02 -0.00 -0.04 1.46 1.35 2dk5A4 LYS 63 HG3 -0.05 0.18 0.01 -0.04 1.46 1.56 2dk5A4 LYS 63 HD2 -0.06 -0.06 -0.31 -0.04 1.69 1.22 2dk5A4 LYS 63 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.49 2dk5A4 LYS 63 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 2dk5A4 LYS 63 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.88 2dk5A4 LYS 64 H -0.15 0.18 -0.82 -0.55 8.42 7.08 2dk5A4 LYS 64 HA -0.49 0.10 0.24 -0.75 4.32 3.41 2dk5A4 LYS 64 HB2 0.02 0.16 0.00 -0.04 1.87 2.01 2dk5A4 LYS 64 HB3 0.15 -0.05 0.15 -0.04 1.79 2.01 2dk5A4 LYS 64 HG2 -0.08 0.10 -0.20 -0.04 1.46 1.24 2dk5A4 LYS 64 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 2dk5A4 LYS 64 HD2 0.19 -0.03 0.00 -0.04 1.69 1.81 2dk5A4 LYS 64 HD3 -0.28 0.06 0.02 -0.04 1.68 1.44 2dk5A4 LYS 64 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2dk5A4 LYS 64 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 2dk5A4 LEU 65 H -0.06 0.30 -0.16 -0.55 8.37 7.90 2dk5A4 LEU 65 HA 0.14 0.19 0.89 -0.75 4.35 4.81 2dk5A4 LEU 65 HB2 0.02 -0.07 -0.00 -0.04 1.64 1.54 2dk5A4 LEU 65 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 2dk5A4 LEU 65 HG -0.08 0.13 -0.30 -0.04 1.64 1.35 2dk5A4 LEU 65 HD13 -0.27 -0.04 -0.00 -0.04 0.93 0.58 2dk5A4 LEU 65 HD23 -0.15 0.02 -0.07 -0.04 0.89 0.65 2dk5A4 ILE 66 H 0.03 0.16 -0.06 -0.55 8.25 7.83 2dk5A4 ILE 66 HA 0.21 0.15 0.82 -0.75 4.18 4.61 2dk5A4 ILE 66 HB 0.18 0.09 0.13 -0.04 1.89 2.25 2dk5A4 ILE 66 HG12 0.06 -0.19 -0.21 -0.04 1.49 1.11 2dk5A4 ILE 66 HG13 0.11 0.05 -0.37 -0.04 1.21 0.95 2dk5A4 ILE 66 HG23 0.21 -0.06 -0.43 -0.04 0.93 0.60 2dk5A4 ILE 66 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 2dk5A4 LYS 67 H 0.20 0.46 0.23 -0.55 8.42 8.75 2dk5A4 LYS 67 HA 0.11 0.08 0.66 -0.75 4.32 4.42 2dk5A4 LYS 67 HB2 0.15 0.03 0.05 -0.04 1.87 2.05 2dk5A4 LYS 67 HB3 0.28 0.09 -0.16 -0.04 1.79 1.95 2dk5A4 LYS 67 HG2 0.26 0.01 -0.34 -0.04 1.46 1.35 2dk5A4 LYS 67 HG3 0.14 -0.06 -0.30 -0.04 1.46 1.20 2dk5A4 LYS 67 HD2 0.15 -0.01 -0.12 -0.04 1.69 1.67 2dk5A4 LYS 67 HD3 0.26 0.06 -0.09 -0.04 1.68 1.87 2dk5A4 LYS 67 HE2 0.07 0.21 -0.15 -0.04 2.99 3.07 2dk5A4 LYS 67 HE3 0.06 -0.09 -0.19 -0.04 2.99 2.73 2dk5A4 ALA 68 H 0.07 0.13 0.17 -0.55 8.40 8.23 2dk5A4 ALA 68 HA -0.19 0.28 0.82 -0.75 4.34 4.50 2dk5A4 ALA 68 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.35 2dk5A4 VAL 69 H -0.12 0.76 0.38 -0.55 8.24 8.72 2dk5A4 VAL 69 HA -0.02 0.19 0.93 -0.75 4.13 4.48 2dk5A4 VAL 69 HB -0.02 -0.01 -0.06 -0.04 2.12 1.99 2dk5A4 VAL 69 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.70 2dk5A4 VAL 69 HG23 0.02 0.04 -0.27 -0.04 0.95 0.70 2dk5A4 LYS 70 H -0.03 0.22 0.09 -0.55 8.42 8.15 2dk5A4 LYS 70 HA -0.06 0.13 0.99 -0.75 4.32 4.63 2dk5A4 LYS 70 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.82 2dk5A4 LYS 70 HB3 -0.03 -0.00 0.20 -0.04 1.79 1.92 2dk5A4 LYS 70 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2dk5A4 LYS 70 HG3 -0.05 0.11 -0.04 -0.04 1.46 1.44 2dk5A4 LYS 70 HD2 -0.04 0.04 0.09 -0.04 1.69 1.73 2dk5A4 LYS 70 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2dk5A4 LYS 70 HE2 -0.03 0.02 0.07 -0.04 2.99 3.00 2dk5A4 LYS 70 HE3 -0.05 0.02 0.15 -0.04 2.99 3.07 2dk5A4 SER 71 H -0.07 0.14 0.01 -0.55 8.46 8.00 2dk5A4 SER 71 HA -0.04 0.07 0.49 -0.75 4.49 4.26 2dk5A4 SER 71 HB2 -0.06 0.03 0.01 -0.04 3.95 3.90 2dk5A4 SER 71 HB3 -0.05 0.08 0.03 -0.04 3.93 3.94 2dk5A4 VAL 72 H -0.04 0.10 0.15 -0.55 8.24 7.90 2dk5A4 VAL 72 HA -0.04 0.04 0.41 -0.75 4.13 3.78 2dk5A4 VAL 72 HB -0.03 0.02 0.15 -0.04 2.12 2.22 2dk5A4 VAL 72 HG13 -0.03 -0.02 0.10 -0.04 0.97 0.97 2dk5A4 VAL 72 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.78 2dk5A4 ALA 73 H -0.05 0.27 0.31 -0.55 8.40 8.38 2dk5A4 ALA 73 HA -0.06 0.05 0.47 -0.75 4.34 4.05 2dk5A4 ALA 73 HB3 -0.10 0.01 -0.15 -0.04 1.41 1.13 2dk5A4 ALA 74 H -0.05 0.16 0.07 -0.55 8.40 8.04 2dk5A4 ALA 74 HA -0.03 0.23 0.85 -0.75 4.34 4.63 2dk5A4 ALA 74 HB3 -0.03 0.00 0.13 -0.04 1.41 1.48 2dk5A4 SER 75 H -0.06 0.27 -0.40 -0.55 8.46 7.72 2dk5A4 SER 75 HA -0.02 0.15 0.66 -0.75 4.49 4.52 2dk5A4 SER 75 HB2 -0.11 -0.07 -0.14 -0.04 3.95 3.59 2dk5A4 SER 75 HB3 -0.07 0.06 -0.03 -0.04 3.93 3.84 2dk5A4 LYS 76 H 0.01 0.14 0.13 -0.55 8.42 8.14 2dk5A4 LYS 76 HA -0.00 0.18 0.80 -0.75 4.32 4.54 2dk5A4 LYS 76 HB2 0.05 -0.03 0.15 -0.04 1.87 2.01 2dk5A4 LYS 76 HB3 0.05 0.01 -0.01 -0.04 1.79 1.81 2dk5A4 LYS 76 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.31 2dk5A4 LYS 76 HG3 0.03 0.01 0.00 -0.04 1.46 1.45 2dk5A4 LYS 76 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2dk5A4 LYS 76 HD3 0.00 0.07 -0.03 -0.04 1.68 1.68 2dk5A4 LYS 76 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2dk5A4 LYS 76 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 2dk5A4 LYS 77 H 0.01 0.35 0.24 -0.55 8.42 8.46 2dk5A4 LYS 77 HA 0.35 0.04 0.45 -0.75 4.32 4.41 2dk5A4 LYS 77 HB2 -0.42 -0.07 -0.06 -0.04 1.87 1.28 2dk5A4 LYS 77 HB3 -0.27 0.09 0.06 -0.04 1.79 1.63 2dk5A4 LYS 77 HG2 -0.27 0.01 -0.71 -0.04 1.46 0.44 2dk5A4 LYS 77 HG3 -0.18 0.06 -0.17 -0.04 1.46 1.13 2dk5A4 LYS 77 HD2 -0.50 -0.03 -0.16 -0.04 1.69 0.96 2dk5A4 LYS 77 HD3 -0.90 -0.03 -0.15 -0.04 1.68 0.56 2dk5A4 LYS 77 HE2 -0.24 -0.01 -0.18 -0.04 2.99 2.52 2dk5A4 LYS 77 HE3 -0.22 0.07 -0.12 -0.04 2.99 2.68 2dk5A4 LYS 78 H 0.53 0.09 0.11 -0.55 8.42 8.59 2dk5A4 LYS 78 HA -0.05 0.28 1.03 -0.75 4.32 4.82 2dk5A4 LYS 78 HB2 0.07 0.00 -0.03 -0.04 1.87 1.87 2dk5A4 LYS 78 HB3 0.11 -0.11 0.21 -0.04 1.79 1.96 2dk5A4 LYS 78 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.32 2dk5A4 LYS 78 HG3 -0.65 0.09 -0.15 -0.04 1.46 0.71 2dk5A4 LYS 78 HD2 -0.11 0.01 -0.01 -0.04 1.69 1.54 2dk5A4 LYS 78 HD3 -0.08 0.09 0.07 -0.04 1.68 1.72 2dk5A4 LYS 78 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 2dk5A4 LYS 78 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2dk5A4 VAL 79 H -0.11 0.38 0.20 -0.55 8.24 8.15 2dk5A4 VAL 79 HA 0.08 0.14 0.80 -0.75 4.13 4.40 2dk5A4 VAL 79 HB -0.06 0.18 0.17 -0.04 2.12 2.36 2dk5A4 VAL 79 HG13 0.02 0.04 -0.05 -0.04 0.97 0.95 2dk5A4 VAL 79 HG23 -0.12 -0.07 -0.08 -0.04 0.95 0.64 2dk5A4 TYR 80 H 0.18 0.66 0.46 -0.55 8.29 9.04 2dk5A4 TYR 80 HA 0.07 0.36 1.07 -0.75 4.56 5.29 2dk5A4 TYR 80 HB2 0.07 -0.04 0.06 -0.04 3.06 3.11 2dk5A4 TYR 80 HB3 0.06 0.00 0.01 -0.04 2.98 3.02 2dk5A4 TYR 80 HD2 0.08 0.00 -0.11 -0.04 7.15 7.07 2dk5A4 TYR 80 HE2 0.05 -0.05 -0.08 -0.04 6.85 6.74 2dk5A4 MET 81 H 0.20 0.37 0.30 -0.55 8.47 8.79 2dk5A4 MET 81 HA 0.09 0.11 0.48 -0.75 4.52 4.44 2dk5A4 MET 81 HB2 0.05 0.09 0.10 -0.04 2.15 2.35 2dk5A4 MET 81 HB3 0.06 -0.01 -0.38 -0.04 2.03 1.66 2dk5A4 MET 81 HG2 0.08 -0.03 -0.22 -0.04 2.63 2.42 2dk5A4 MET 81 HG3 0.08 0.27 -0.40 -0.04 2.56 2.47 2dk5A4 MET 81 HE3 0.02 0.02 -0.19 -0.04 2.10 1.91 2dk5A4 LEU 82 H 0.05 0.19 0.06 -0.55 8.37 8.12 2dk5A4 LEU 82 HA 0.13 0.16 0.52 -0.75 4.35 4.41 2dk5A4 LEU 82 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 2dk5A4 LEU 82 HB3 0.07 -0.16 0.02 -0.04 1.64 1.53 2dk5A4 LEU 82 HG -0.04 -0.03 0.05 -0.04 1.64 1.58 2dk5A4 LEU 82 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 2dk5A4 LEU 82 HD23 0.06 0.04 0.10 -0.04 0.89 1.05 2dk5A4 TYR 83 H 0.25 0.62 0.15 -0.55 8.29 8.77 2dk5A4 TYR 83 HA 0.05 0.12 0.24 -0.75 4.56 4.22 2dk5A4 TYR 83 HB2 0.07 -0.09 -0.67 -0.04 3.06 2.33 2dk5A4 TYR 83 HB3 0.06 0.10 -0.34 -0.04 2.98 2.76 2dk5A4 TYR 83 HD2 0.04 0.10 -0.15 -0.04 7.15 7.09 2dk5A4 TYR 83 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.78 2dk5A4 ASN 84 H 0.10 0.02 -0.12 -0.55 8.53 7.98 2dk5A4 ASN 84 HA -0.14 0.10 0.35 -0.75 4.76 4.32 2dk5A4 ASN 84 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 2dk5A4 ASN 84 HB3 0.04 -0.08 0.06 -0.04 2.79 2.78 2dk5A4 ASN 84 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2dk5A4 ASN 84 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 2dk5A4 LEU 85 H 0.02 -0.08 -0.43 -0.55 8.37 7.34 2dk5A4 LEU 85 HA -0.01 -0.05 0.29 -0.75 4.35 3.82 2dk5A4 LEU 85 HB2 0.02 0.21 -0.10 -0.04 1.64 1.73 2dk5A4 LEU 85 HB3 0.00 0.03 -0.12 -0.04 1.64 1.52 2dk5A4 LEU 85 HG 0.02 -0.11 -0.02 -0.04 1.64 1.49 2dk5A4 LEU 85 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2dk5A4 LEU 85 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2dk5A4 SER 86 H -0.02 0.03 0.12 -0.55 8.46 8.04 2dk5A4 SER 86 HA -0.04 0.13 0.57 -0.75 4.49 4.40 2dk5A4 SER 86 HB2 -0.02 -0.08 0.19 -0.04 3.95 4.00 2dk5A4 SER 86 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 2dk5A4 GLY 87 H -0.02 0.19 0.07 -0.55 8.43 8.13 2dk5A4 GLY 87 HA2 -0.00 0.17 0.80 -0.51 4.01 4.47 2dk5A4 GLY 87 HA3 0.01 0.07 0.22 -0.51 4.01 3.80 2dk5A4 PRO 88 HA -0.00 0.04 0.42 -0.51 4.44 4.39 2dk5A4 PRO 88 HB2 -0.00 0.03 0.01 -0.04 2.28 2.27 2dk5A4 PRO 88 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 2dk5A4 PRO 88 HG2 0.00 0.03 0.16 -0.04 2.03 2.19 2dk5A4 PRO 88 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2dk5A4 PRO 88 HD2 0.01 0.14 0.12 -0.04 3.68 3.91 2dk5A4 PRO 88 HD3 -0.00 0.14 0.11 -0.04 3.65 3.86 2dk5A4 SER 89 H -0.00 0.17 0.19 -0.55 8.46 8.28 2dk5A4 SER 89 HA 0.01 0.08 0.47 -0.75 4.49 4.30 2dk5A4 SER 89 HB2 0.00 -0.03 0.23 -0.04 3.95 4.11 2dk5A4 SER 89 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 2dk5A4 SER 90 H 0.02 0.35 0.14 -0.55 8.46 8.42 2dk5A4 SER 90 HA 0.01 0.16 0.87 -0.75 4.49 4.77 2dk5A4 SER 90 HB2 0.00 -0.01 -0.19 -0.04 3.95 3.71 2dk5A4 SER 90 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 2dk5A4 GLY 91 H 0.01 0.29 -0.13 -0.55 8.43 8.05 2dk5A4 GLY 91 HA2 0.01 0.05 0.14 -0.51 4.01 3.70 2dk5A4 GLY 91 HA3 0.02 0.23 0.56 -0.51 4.01 4.30