============================================================================= 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 8.712 2.068 -7.538 -99.200 -91.000 TRP 38 1.040 -1.706 -10.458 0.693 -99.200 -91.000 TRP6 38 1.020 -2.392 -11.343 2.770 -99.200 -91.000 TYR 44 0.840 3.409 -7.298 8.311 -99.200 -91.000 TYR 80 0.840 -1.335 -3.166 -4.454 -99.200 -91.000 TYR 83 0.840 1.539 -0.594 -15.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk5A20 GLY 1 HA2 -0.00 -0.08 0.24 -0.51 4.01 3.65 2dk5A20 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.63 2dk5A20 SER 2 H -0.00 0.18 0.15 -0.55 8.46 8.25 2dk5A20 SER 2 HA -0.00 0.17 0.76 -0.75 4.49 4.66 2dk5A20 SER 2 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 2dk5A20 SER 2 HB3 -0.00 0.09 -0.19 -0.04 3.93 3.80 2dk5A20 SER 3 H -0.00 0.24 0.11 -0.55 8.46 8.27 2dk5A20 SER 3 HA -0.00 0.08 0.62 -0.75 4.49 4.44 2dk5A20 SER 3 HB2 -0.00 0.12 -0.17 -0.04 3.95 3.86 2dk5A20 SER 3 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 2dk5A20 GLY 4 H -0.00 0.26 0.14 -0.55 8.43 8.28 2dk5A20 GLY 4 HA2 0.00 0.12 0.66 -0.51 4.01 4.29 2dk5A20 GLY 4 HA3 0.00 0.05 0.26 -0.51 4.01 3.81 2dk5A20 SER 5 H 0.00 0.24 0.13 -0.55 8.46 8.28 2dk5A20 SER 5 HA 0.00 0.15 0.97 -0.75 4.49 4.86 2dk5A20 SER 5 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 2dk5A20 SER 5 HB3 0.00 -0.03 -0.09 -0.04 3.93 3.77 2dk5A20 SER 6 H 0.00 0.13 0.11 -0.55 8.46 8.15 2dk5A20 SER 6 HA 0.00 0.19 0.75 -0.75 4.49 4.67 2dk5A20 SER 6 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 2dk5A20 SER 6 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2dk5A20 GLY 7 H 0.00 0.07 0.04 -0.55 8.43 8.00 2dk5A20 GLY 7 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2dk5A20 GLY 7 HA3 0.00 0.15 0.37 -0.51 4.01 4.02 2dk5A20 ASP 8 H 0.00 0.08 0.12 -0.55 8.40 8.06 2dk5A20 ASP 8 HA 0.00 0.23 0.82 -0.75 4.63 4.93 2dk5A20 ASP 8 HB2 0.00 -0.07 0.17 -0.04 2.71 2.77 2dk5A20 ASP 8 HB3 0.00 0.05 0.03 -0.04 2.70 2.73 2dk5A20 SER 9 H 0.00 0.00 0.12 -0.55 8.46 8.04 2dk5A20 SER 9 HA 0.00 0.04 0.30 -0.75 4.49 4.08 2dk5A20 SER 9 HB2 0.00 0.21 -0.23 -0.04 3.95 3.89 2dk5A20 SER 9 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 2dk5A20 GLN 10 H 0.00 -0.09 -0.19 -0.55 8.47 7.64 2dk5A20 GLN 10 HA 0.00 0.05 0.31 -0.75 4.36 3.97 2dk5A20 GLN 10 HB2 0.00 -0.08 0.05 -0.04 2.15 2.08 2dk5A20 GLN 10 HB3 0.00 -0.00 0.01 -0.04 2.02 1.99 2dk5A20 GLN 10 HG2 0.00 -0.00 -0.03 -0.04 2.40 2.33 2dk5A20 GLN 10 HG3 0.00 0.12 0.01 -0.04 2.39 2.48 2dk5A20 GLN 10 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 2dk5A20 GLN 10 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2dk5A20 ASN 11 H 0.00 0.06 0.13 -0.55 8.53 8.18 2dk5A20 ASN 11 HA 0.01 0.13 0.51 -0.75 4.76 4.66 2dk5A20 ASN 11 HB2 0.01 -0.11 0.08 -0.04 2.88 2.82 2dk5A20 ASN 11 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 2dk5A20 ASN 11 HD21 0.01 0.00 0.06 -0.04 7.03 7.06 2dk5A20 ASN 11 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2dk5A20 ALA 12 H 0.01 0.09 0.13 -0.55 8.40 8.08 2dk5A20 ALA 12 HA 0.00 0.19 0.64 -0.75 4.34 4.42 2dk5A20 ALA 12 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2dk5A20 GLY 13 H 0.01 0.02 0.02 -0.55 8.43 7.93 2dk5A20 GLY 13 HA2 0.01 0.19 0.69 -0.51 4.01 4.38 2dk5A20 GLY 13 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2dk5A20 LYS 14 H 0.00 0.39 -0.02 -0.55 8.42 8.24 2dk5A20 LYS 14 HA 0.01 0.11 0.91 -0.75 4.32 4.59 2dk5A20 LYS 14 HB2 0.00 0.06 -0.01 -0.04 1.87 1.88 2dk5A20 LYS 14 HB3 0.00 -0.04 -0.19 -0.04 1.79 1.52 2dk5A20 LYS 14 HG2 0.00 0.04 0.07 -0.04 1.46 1.53 2dk5A20 LYS 14 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.39 2dk5A20 LYS 14 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2dk5A20 LYS 14 HD3 0.00 0.13 -0.06 -0.04 1.68 1.72 2dk5A20 LYS 14 HE2 -0.00 0.02 0.00 -0.04 2.99 2.98 2dk5A20 LYS 14 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2dk5A20 MET 15 H 0.00 0.10 0.07 -0.55 8.47 8.09 2dk5A20 MET 15 HA -0.01 0.13 0.50 -0.75 4.52 4.38 2dk5A20 MET 15 HB2 -0.01 0.00 0.05 -0.04 2.15 2.15 2dk5A20 MET 15 HB3 -0.02 0.04 -0.07 -0.04 2.03 1.94 2dk5A20 MET 15 HG2 -0.04 -0.01 0.10 -0.04 2.63 2.64 2dk5A20 MET 15 HG3 -0.04 0.04 0.08 -0.04 2.56 2.61 2dk5A20 MET 15 HE3 -0.09 0.00 -0.06 -0.04 2.10 1.91 2dk5A20 LYS 16 H -0.02 0.11 0.12 -0.55 8.42 8.08 2dk5A20 LYS 16 HA -0.01 0.12 0.64 -0.75 4.32 4.32 2dk5A20 LYS 16 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.95 2dk5A20 LYS 16 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 2dk5A20 LYS 16 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 2dk5A20 LYS 16 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 2dk5A20 LYS 16 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 2dk5A20 LYS 16 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2dk5A20 LYS 16 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2dk5A20 LYS 16 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 2dk5A20 GLY 17 H -0.01 0.16 0.03 -0.55 8.43 8.07 2dk5A20 GLY 17 HA2 -0.01 -0.10 0.36 -0.51 4.01 3.74 2dk5A20 GLY 17 HA3 -0.01 0.14 0.69 -0.51 4.01 4.31 2dk5A20 SER 18 H -0.01 0.07 0.14 -0.55 8.46 8.12 2dk5A20 SER 18 HA -0.00 0.11 0.44 -0.75 4.49 4.28 2dk5A20 SER 18 HB2 -0.01 -0.10 0.20 -0.04 3.95 4.01 2dk5A20 SER 18 HB3 -0.01 0.05 0.02 -0.04 3.93 3.96 2dk5A20 ASP 19 H -0.01 -0.05 -0.01 -0.55 8.40 7.78 2dk5A20 ASP 19 HA -0.00 0.17 0.40 -0.75 4.63 4.44 2dk5A20 ASP 19 HB2 -0.01 -0.08 0.04 -0.04 2.71 2.63 2dk5A20 ASP 19 HB3 -0.01 -0.08 0.14 -0.04 2.70 2.71 2dk5A20 ASN 20 H -0.00 0.17 0.04 -0.55 8.53 8.20 2dk5A20 ASN 20 HA 0.00 0.21 0.83 -0.75 4.76 5.05 2dk5A20 ASN 20 HB2 0.01 -0.03 0.18 -0.04 2.88 3.01 2dk5A20 ASN 20 HB3 0.01 0.15 -0.03 -0.04 2.79 2.87 2dk5A20 ASN 20 HD21 0.00 0.07 -0.05 -0.04 7.03 7.02 2dk5A20 ASN 20 HD22 0.00 0.04 0.02 -0.04 7.74 7.75 2dk5A20 GLN 21 H -0.00 0.13 -0.14 -0.55 8.47 7.90 2dk5A20 GLN 21 HA -0.01 0.33 0.84 -0.75 4.36 4.77 2dk5A20 GLN 21 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.13 2dk5A20 GLN 21 HB3 -0.02 0.06 -0.06 -0.04 2.02 1.96 2dk5A20 GLN 21 HG2 -0.02 0.03 -0.01 -0.04 2.40 2.36 2dk5A20 GLN 21 HG3 -0.01 0.15 -0.01 -0.04 2.39 2.48 2dk5A20 GLN 21 HE21 -0.01 0.21 -0.29 -0.04 6.97 6.84 2dk5A20 GLN 21 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 2dk5A20 GLU 22 H -0.01 0.12 0.06 -0.55 8.60 8.22 2dk5A20 GLU 22 HA -0.01 0.12 0.39 -0.75 4.29 4.03 2dk5A20 GLU 22 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 2dk5A20 GLU 22 HB3 -0.02 0.09 -0.02 -0.04 1.99 2.00 2dk5A20 GLU 22 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.26 2dk5A20 GLU 22 HG3 -0.03 -0.02 0.07 -0.04 2.34 2.32 2dk5A20 LYS 23 H 0.01 -0.01 -0.45 -0.55 8.42 7.42 2dk5A20 LYS 23 HA 0.09 0.17 0.55 -0.75 4.32 4.38 2dk5A20 LYS 23 HB2 0.06 0.07 -0.03 -0.04 1.87 1.93 2dk5A20 LYS 23 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 2dk5A20 LYS 23 HG2 0.02 -0.27 -0.11 -0.04 1.46 1.05 2dk5A20 LYS 23 HG3 0.03 0.13 -0.21 -0.04 1.46 1.37 2dk5A20 LYS 23 HD2 0.02 0.07 -0.02 -0.04 1.69 1.72 2dk5A20 LYS 23 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 2dk5A20 LYS 23 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2dk5A20 LYS 23 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 2dk5A20 LEU 24 H 0.03 0.09 -0.41 -0.55 8.37 7.53 2dk5A20 LEU 24 HA 0.03 0.08 0.34 -0.75 4.35 4.04 2dk5A20 LEU 24 HB2 0.01 0.07 0.15 -0.04 1.64 1.84 2dk5A20 LEU 24 HB3 0.01 0.05 0.18 -0.04 1.64 1.84 2dk5A20 LEU 24 HG 0.01 -0.08 -0.24 -0.04 1.64 1.30 2dk5A20 LEU 24 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2dk5A20 LEU 24 HD23 0.00 0.03 0.07 -0.04 0.89 0.95 2dk5A20 VAL 25 H 0.03 0.31 -0.48 -0.55 8.24 7.55 2dk5A20 VAL 25 HA 0.01 0.09 0.45 -0.75 4.13 3.93 2dk5A20 VAL 25 HB 0.01 0.06 -0.04 -0.04 2.12 2.11 2dk5A20 VAL 25 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.76 2dk5A20 VAL 25 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2dk5A20 TYR 26 H 0.14 0.26 -0.38 -0.55 8.29 7.76 2dk5A20 TYR 26 HA -0.00 0.03 0.40 -0.75 4.56 4.23 2dk5A20 TYR 26 HB2 -0.01 0.07 0.12 -0.04 3.06 3.20 2dk5A20 TYR 26 HB3 -0.00 0.11 0.16 -0.04 2.98 3.20 2dk5A20 TYR 26 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.06 2dk5A20 TYR 26 HE2 0.03 0.06 -0.06 -0.04 6.85 6.84 2dk5A20 GLN 27 H 0.04 0.46 -0.33 -0.55 8.47 8.09 2dk5A20 GLN 27 HA -0.20 0.05 0.43 -0.75 4.36 3.90 2dk5A20 GLN 27 HB2 -0.00 0.13 0.04 -0.04 2.15 2.27 2dk5A20 GLN 27 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 2dk5A20 GLN 27 HG2 0.07 0.02 -0.01 -0.04 2.40 2.43 2dk5A20 GLN 27 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.29 2dk5A20 GLN 27 HE21 -0.11 -0.02 -0.08 -0.04 6.97 6.72 2dk5A20 GLN 27 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 2dk5A20 ILE 28 H -0.02 0.21 -0.59 -0.55 8.25 7.30 2dk5A20 ILE 28 HA -0.01 0.13 0.55 -0.75 4.18 4.09 2dk5A20 ILE 28 HB 0.01 0.10 0.09 -0.04 1.89 2.05 2dk5A20 ILE 28 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 2dk5A20 ILE 28 HG13 0.00 0.10 -0.02 -0.04 1.21 1.25 2dk5A20 ILE 28 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2dk5A20 ILE 28 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 2dk5A20 ILE 29 H -0.05 0.28 -0.27 -0.55 8.25 7.66 2dk5A20 ILE 29 HA 0.03 0.10 0.46 -0.75 4.18 4.01 2dk5A20 ILE 29 HB -0.03 0.08 0.08 -0.04 1.89 1.98 2dk5A20 ILE 29 HG12 0.06 -0.03 -0.08 -0.04 1.49 1.39 2dk5A20 ILE 29 HG13 0.02 0.21 0.03 -0.04 1.21 1.43 2dk5A20 ILE 29 HG23 0.10 -0.01 -0.29 -0.04 0.93 0.70 2dk5A20 ILE 29 HD13 0.06 -0.03 -0.18 -0.04 0.88 0.69 2dk5A20 GLU 30 H -0.22 0.46 -0.06 -0.55 8.60 8.24 2dk5A20 GLU 30 HA -0.07 -0.03 0.39 -0.75 4.29 3.83 2dk5A20 GLU 30 HB2 -0.14 -0.03 0.09 -0.04 2.09 1.97 2dk5A20 GLU 30 HB3 -0.42 0.06 0.13 -0.04 1.99 1.71 2dk5A20 GLU 30 HG2 -0.26 -0.03 -0.00 -0.04 2.34 2.01 2dk5A20 GLU 30 HG3 -0.18 0.09 -0.05 -0.04 2.34 2.17 2dk5A20 ASP 31 H -0.07 0.11 -0.83 -0.55 8.40 7.07 2dk5A20 ASP 31 HA -0.03 0.05 0.42 -0.75 4.63 4.32 2dk5A20 ASP 31 HB2 -0.03 0.24 0.13 -0.04 2.71 3.01 2dk5A20 ASP 31 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.72 2dk5A20 ALA 32 H 0.00 0.28 -0.29 -0.55 8.40 7.84 2dk5A20 ALA 32 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 2dk5A20 ALA 32 HB3 0.04 0.04 -0.02 -0.04 1.41 1.44 2dk5A20 GLY 33 H 0.01 0.18 -0.44 -0.55 8.43 7.63 2dk5A20 GLY 33 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 2dk5A20 GLY 33 HA3 0.01 0.13 0.63 -0.51 4.01 4.27 2dk5A20 ASN 34 H 0.01 0.16 0.14 -0.55 8.53 8.30 2dk5A20 ASN 34 HA 0.01 0.06 0.28 -0.75 4.76 4.36 2dk5A20 ASN 34 HB2 0.00 0.01 -0.00 -0.04 2.88 2.85 2dk5A20 ASN 34 HB3 0.00 0.06 0.03 -0.04 2.79 2.85 2dk5A20 ASN 34 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2dk5A20 ASN 34 HD22 0.00 0.01 0.03 -0.04 7.74 7.73 2dk5A20 LYS 35 H 0.01 0.05 -0.44 -0.55 8.42 7.49 2dk5A20 LYS 35 HA 0.00 -0.02 0.31 -0.75 4.32 3.87 2dk5A20 LYS 35 HB2 0.01 0.21 0.04 -0.04 1.87 2.09 2dk5A20 LYS 35 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.70 2dk5A20 LYS 35 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 2dk5A20 LYS 35 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2dk5A20 LYS 35 HD2 0.00 0.05 0.04 -0.04 1.69 1.74 2dk5A20 LYS 35 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2dk5A20 LYS 35 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2dk5A20 LYS 35 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 2dk5A20 GLY 36 H 0.03 0.31 -0.48 -0.55 8.43 7.74 2dk5A20 GLY 36 HA2 0.06 0.08 0.27 -0.51 4.01 3.91 2dk5A20 GLY 36 HA3 0.06 0.09 0.60 -0.51 4.01 4.25 2dk5A20 ILE 37 H 0.14 0.35 0.26 -0.55 8.25 8.46 2dk5A20 ILE 37 HA 0.14 0.12 0.75 -0.75 4.18 4.43 2dk5A20 ILE 37 HB 0.09 0.13 -0.11 -0.04 1.89 1.96 2dk5A20 ILE 37 HG12 0.17 0.01 -0.25 -0.04 1.49 1.38 2dk5A20 ILE 37 HG13 0.14 -0.01 0.07 -0.04 1.21 1.37 2dk5A20 ILE 37 HG23 0.14 0.06 -0.01 -0.04 0.93 1.08 2dk5A20 ILE 37 HD13 0.08 0.00 -0.22 -0.04 0.88 0.70 2dk5A20 TRP 38 H 0.32 0.17 0.15 -0.55 7.97 8.07 2dk5A20 TRP 38 HA 0.09 0.22 0.74 -0.75 4.62 4.91 2dk5A20 TRP 38 HB2 0.06 0.12 0.14 -0.04 3.23 3.50 2dk5A20 TRP 38 HB3 0.09 -0.23 0.16 -0.04 3.23 3.21 2dk5A20 TRP 38 HD1 0.05 0.14 -0.11 -0.04 7.22 7.26 2dk5A20 TRP 38 HE1 0.03 -0.19 0.12 -0.04 10.20 10.11 2dk5A20 TRP 38 HE3 0.08 -0.04 0.04 -0.04 7.59 7.63 2dk5A20 TRP 38 HZ2 0.03 0.19 0.10 -0.04 7.44 7.71 2dk5A20 TRP 38 HZ3 0.06 0.03 0.01 -0.04 7.13 7.19 2dk5A20 TRP 38 HH2 0.04 0.04 0.02 -0.04 7.19 7.25 2dk5A20 SER 39 H 0.08 0.63 0.38 -0.55 8.46 9.01 2dk5A20 SER 39 HA 0.01 0.08 0.33 -0.75 4.49 4.16 2dk5A20 SER 39 HB2 0.11 0.12 0.14 -0.04 3.95 4.27 2dk5A20 SER 39 HB3 -0.30 -0.05 0.18 -0.04 3.93 3.73 2dk5A20 ARG 40 H -0.55 0.04 -0.45 -0.55 8.46 6.95 2dk5A20 ARG 40 HA -0.25 0.05 0.45 -0.75 4.34 3.83 2dk5A20 ARG 40 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.86 2dk5A20 ARG 40 HB3 0.13 0.06 -0.01 -0.04 1.80 1.93 2dk5A20 ARG 40 HG2 -0.40 0.00 0.01 -0.04 1.67 1.25 2dk5A20 ARG 40 HG3 -1.20 -0.03 0.03 -0.04 1.67 0.43 2dk5A20 ARG 40 HD2 -0.45 0.03 0.00 -0.04 3.22 2.76 2dk5A20 ARG 40 HD3 -0.33 0.02 0.01 -0.04 3.22 2.88 2dk5A20 ASP 41 H 0.31 0.08 0.01 -0.55 8.40 8.25 2dk5A20 ASP 41 HA 0.45 0.02 0.34 -0.75 4.63 4.69 2dk5A20 ASP 41 HB2 0.25 0.09 0.17 -0.04 2.71 3.18 2dk5A20 ASP 41 HB3 0.18 0.06 0.04 -0.04 2.70 2.93 2dk5A20 VAL 42 H 0.08 0.31 -0.83 -0.55 8.24 7.25 2dk5A20 VAL 42 HA 0.06 0.03 0.48 -0.75 4.13 3.94 2dk5A20 VAL 42 HB -0.06 0.17 0.13 -0.04 2.12 2.33 2dk5A20 VAL 42 HG13 -0.03 -0.05 -0.06 -0.04 0.97 0.79 2dk5A20 VAL 42 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.80 2dk5A20 ARG 43 H -0.15 0.38 0.13 -0.55 8.46 8.26 2dk5A20 ARG 43 HA -0.16 0.01 0.31 -0.75 4.34 3.75 2dk5A20 ARG 43 HB2 -0.59 0.17 0.22 -0.04 1.90 1.65 2dk5A20 ARG 43 HB3 -0.47 -0.00 -0.04 -0.04 1.80 1.25 2dk5A20 ARG 43 HG2 -0.18 0.07 -0.08 -0.04 1.67 1.44 2dk5A20 ARG 43 HG3 -0.22 0.03 0.06 -0.04 1.67 1.49 2dk5A20 ARG 43 HD2 -0.17 -0.17 0.05 -0.04 3.22 2.89 2dk5A20 ARG 43 HD3 -0.27 0.02 0.03 -0.04 3.22 2.95 2dk5A20 TYR 44 H -0.31 0.25 -0.60 -0.55 8.29 7.09 2dk5A20 TYR 44 HA -0.00 0.06 0.49 -0.75 4.56 4.36 2dk5A20 TYR 44 HB2 0.02 0.08 0.09 -0.04 3.06 3.20 2dk5A20 TYR 44 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 2dk5A20 TYR 44 HD2 0.02 0.08 -0.02 -0.04 7.15 7.19 2dk5A20 TYR 44 HE2 0.04 -0.14 -0.41 -0.04 6.85 6.29 2dk5A20 LYS 45 H 0.18 0.34 0.12 -0.55 8.42 8.51 2dk5A20 LYS 45 HA 0.07 0.03 0.44 -0.75 4.32 4.10 2dk5A20 LYS 45 HB2 0.06 -0.09 0.28 -0.04 1.87 2.08 2dk5A20 LYS 45 HB3 0.04 -0.01 0.05 -0.04 1.79 1.82 2dk5A20 LYS 45 HG2 0.12 0.30 0.20 -0.04 1.46 2.05 2dk5A20 LYS 45 HG3 0.06 -0.03 0.04 -0.04 1.46 1.50 2dk5A20 LYS 45 HD2 0.05 0.00 0.05 -0.04 1.69 1.75 2dk5A20 LYS 45 HD3 0.08 -0.05 -0.00 -0.04 1.68 1.67 2dk5A20 LYS 45 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 2dk5A20 LYS 45 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 2dk5A20 SER 46 H 0.02 0.50 0.05 -0.55 8.46 8.47 2dk5A20 SER 46 HA 0.00 0.06 0.30 -0.75 4.49 4.11 2dk5A20 SER 46 HB2 -0.02 -0.05 -0.04 -0.04 3.95 3.80 2dk5A20 SER 46 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.80 2dk5A20 ASN 47 H -0.00 0.16 -1.04 -0.55 8.53 7.10 2dk5A20 ASN 47 HA -0.01 0.12 0.35 -0.75 4.76 4.46 2dk5A20 ASN 47 HB2 -0.00 0.09 0.01 -0.04 2.88 2.94 2dk5A20 ASN 47 HB3 0.00 -0.13 0.19 -0.04 2.79 2.81 2dk5A20 ASN 47 HD21 0.01 -0.08 -0.18 -0.04 7.03 6.74 2dk5A20 ASN 47 HD22 0.02 -0.06 0.03 -0.04 7.74 7.69 2dk5A20 LEU 48 H -0.05 0.03 -0.46 -0.55 8.37 7.34 2dk5A20 LEU 48 HA -0.04 0.20 0.83 -0.75 4.35 4.59 2dk5A20 LEU 48 HB2 -0.05 -0.07 -0.13 -0.04 1.64 1.34 2dk5A20 LEU 48 HB3 -0.05 -0.09 -0.04 -0.04 1.64 1.42 2dk5A20 LEU 48 HG -0.02 0.30 -0.20 -0.04 1.64 1.67 2dk5A20 LEU 48 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.72 2dk5A20 LEU 48 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2dk5A20 PRO 49 HA -0.08 0.16 0.44 -0.51 4.44 4.46 2dk5A20 PRO 49 HB2 -0.05 -0.14 0.04 -0.04 2.28 2.09 2dk5A20 PRO 49 HB3 -0.04 0.15 0.12 -0.04 2.02 2.21 2dk5A20 PRO 49 HG2 -0.04 -0.14 0.06 -0.04 2.03 1.87 2dk5A20 PRO 49 HG3 -0.03 0.14 0.08 -0.04 2.03 2.17 2dk5A20 PRO 49 HD2 -0.04 0.07 0.20 -0.04 3.68 3.86 2dk5A20 PRO 49 HD3 -0.04 0.28 0.20 -0.04 3.65 4.05 2dk5A20 LEU 50 H -0.09 0.25 0.18 -0.55 8.37 8.16 2dk5A20 LEU 50 HA -0.12 0.11 0.38 -0.75 4.35 3.96 2dk5A20 LEU 50 HB2 -0.10 0.08 0.16 -0.04 1.64 1.73 2dk5A20 LEU 50 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.63 2dk5A20 LEU 50 HG -0.09 0.06 -0.01 -0.04 1.64 1.56 2dk5A20 LEU 50 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2dk5A20 LEU 50 HD23 -0.14 -0.00 0.01 -0.04 0.89 0.72 2dk5A20 THR 51 H -0.06 0.12 -0.22 -0.55 8.28 7.58 2dk5A20 THR 51 HA -0.05 0.09 0.36 -0.75 4.39 4.04 2dk5A20 THR 51 HB -0.04 0.03 0.08 -0.04 4.32 4.34 2dk5A20 THR 51 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 2dk5A20 GLU 52 H -0.06 0.36 -0.56 -0.55 8.60 7.79 2dk5A20 GLU 52 HA -0.05 0.10 0.61 -0.75 4.29 4.19 2dk5A20 GLU 52 HB2 -0.06 0.18 0.09 -0.04 2.09 2.26 2dk5A20 GLU 52 HB3 -0.05 -0.02 -0.09 -0.04 1.99 1.80 2dk5A20 GLU 52 HG2 -0.04 -0.06 -0.07 -0.04 2.34 2.14 2dk5A20 GLU 52 HG3 -0.04 0.05 0.03 -0.04 2.34 2.35 2dk5A20 ILE 53 H -0.08 0.55 -0.03 -0.55 8.25 8.13 2dk5A20 ILE 53 HA -0.10 0.03 0.38 -0.75 4.18 3.74 2dk5A20 ILE 53 HB -0.12 0.03 0.08 -0.04 1.89 1.83 2dk5A20 ILE 53 HG12 -0.13 -0.02 -0.02 -0.04 1.49 1.27 2dk5A20 ILE 53 HG13 -0.09 -0.04 -0.10 -0.04 1.21 0.94 2dk5A20 ILE 53 HG23 -0.14 0.06 -0.06 -0.04 0.93 0.75 2dk5A20 ILE 53 HD13 -0.09 0.01 -0.33 -0.04 0.88 0.43 2dk5A20 ASN 54 H -0.08 0.51 -0.28 -0.55 8.53 8.13 2dk5A20 ASN 54 HA -0.08 0.09 0.46 -0.75 4.76 4.47 2dk5A20 ASN 54 HB2 -0.05 0.07 0.10 -0.04 2.88 2.96 2dk5A20 ASN 54 HB3 -0.04 0.02 -0.08 -0.04 2.79 2.66 2dk5A20 ASN 54 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 2dk5A20 ASN 54 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 2dk5A20 LYS 55 H -0.06 0.34 -0.15 -0.55 8.42 8.00 2dk5A20 LYS 55 HA -0.04 0.07 0.42 -0.75 4.32 4.01 2dk5A20 LYS 55 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 2dk5A20 LYS 55 HB3 -0.04 0.07 0.16 -0.04 1.79 1.94 2dk5A20 LYS 55 HG2 -0.05 0.20 0.32 -0.04 1.46 1.89 2dk5A20 LYS 55 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 2dk5A20 LYS 55 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2dk5A20 LYS 55 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 2dk5A20 LYS 55 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 2dk5A20 LYS 55 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2dk5A20 ILE 56 H -0.08 0.44 -0.37 -0.55 8.25 7.69 2dk5A20 ILE 56 HA -0.06 0.03 0.49 -0.75 4.18 3.88 2dk5A20 ILE 56 HB -0.09 0.04 0.11 -0.04 1.89 1.91 2dk5A20 ILE 56 HG12 -0.04 -0.14 -0.08 -0.04 1.49 1.19 2dk5A20 ILE 56 HG13 -0.05 0.01 0.04 -0.04 1.21 1.16 2dk5A20 ILE 56 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2dk5A20 ILE 56 HD13 -0.05 -0.07 -0.25 -0.04 0.88 0.48 2dk5A20 LEU 57 H -0.19 0.53 -0.13 -0.55 8.37 8.03 2dk5A20 LEU 57 HA -0.37 -0.02 0.28 -0.75 4.35 3.49 2dk5A20 LEU 57 HB2 -0.44 0.17 0.20 -0.04 1.64 1.53 2dk5A20 LEU 57 HB3 -1.94 -0.04 -0.03 -0.04 1.64 -0.41 2dk5A20 LEU 57 HG -0.30 0.08 0.14 -0.04 1.64 1.52 2dk5A20 LEU 57 HD13 -0.25 -0.02 0.02 -0.04 0.93 0.64 2dk5A20 LEU 57 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.40 2dk5A20 LYS 58 H -0.11 0.23 -0.77 -0.55 8.42 7.22 2dk5A20 LYS 58 HA 0.07 0.10 0.57 -0.75 4.32 4.31 2dk5A20 LYS 58 HB2 0.01 0.12 0.05 -0.04 1.87 2.01 2dk5A20 LYS 58 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 2dk5A20 LYS 58 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 2dk5A20 LYS 58 HG3 0.06 -0.00 -0.02 -0.04 1.46 1.45 2dk5A20 LYS 58 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 2dk5A20 LYS 58 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 2dk5A20 LYS 58 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2dk5A20 LYS 58 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.88 2dk5A20 ASN 59 H -0.05 0.60 0.06 -0.55 8.53 8.60 2dk5A20 ASN 59 HA -0.03 0.01 0.36 -0.75 4.76 4.34 2dk5A20 ASN 59 HB2 -0.05 0.09 0.30 -0.04 2.88 3.18 2dk5A20 ASN 59 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.65 2dk5A20 ASN 59 HD21 -0.03 0.30 0.29 -0.04 7.03 7.54 2dk5A20 ASN 59 HD22 -0.03 -0.10 0.07 -0.04 7.74 7.64 2dk5A20 LEU 60 H -0.05 0.54 -0.34 -0.55 8.37 7.97 2dk5A20 LEU 60 HA -0.08 0.02 0.41 -0.75 4.35 3.95 2dk5A20 LEU 60 HB2 -0.01 0.13 -0.03 -0.04 1.64 1.69 2dk5A20 LEU 60 HB3 -0.01 -0.10 -0.06 -0.04 1.64 1.44 2dk5A20 LEU 60 HG -0.05 0.11 0.03 -0.04 1.64 1.69 2dk5A20 LEU 60 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 2dk5A20 LEU 60 HD23 -0.13 -0.00 -0.00 -0.04 0.89 0.71 2dk5A20 GLU 61 H 0.00 0.35 -0.25 -0.55 8.60 8.15 2dk5A20 GLU 61 HA -0.03 0.15 0.35 -0.75 4.29 4.00 2dk5A20 GLU 61 HB2 0.06 0.18 0.20 -0.04 2.09 2.49 2dk5A20 GLU 61 HB3 0.01 -0.04 0.08 -0.04 1.99 1.99 2dk5A20 GLU 61 HG2 0.14 0.00 -0.45 -0.04 2.34 1.99 2dk5A20 GLU 61 HG3 0.30 0.25 0.01 -0.04 2.34 2.86 2dk5A20 SER 62 H -0.05 0.34 -0.85 -0.55 8.46 7.36 2dk5A20 SER 62 HA -0.07 0.11 0.71 -0.75 4.49 4.48 2dk5A20 SER 62 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.88 2dk5A20 SER 62 HB3 -0.04 0.07 0.08 -0.04 3.93 3.99 2dk5A20 LYS 63 H -0.08 0.37 0.09 -0.55 8.42 8.26 2dk5A20 LYS 63 HA -0.06 0.11 0.61 -0.75 4.32 4.23 2dk5A20 LYS 63 HB2 -0.10 -0.03 0.15 -0.04 1.87 1.85 2dk5A20 LYS 63 HB3 -0.08 -0.03 0.18 -0.04 1.79 1.82 2dk5A20 LYS 63 HG2 -0.06 -0.02 0.02 -0.04 1.46 1.36 2dk5A20 LYS 63 HG3 -0.06 0.16 0.07 -0.04 1.46 1.58 2dk5A20 LYS 63 HD2 -0.09 -0.04 -0.13 -0.04 1.69 1.39 2dk5A20 LYS 63 HD3 -0.12 -0.03 0.01 -0.04 1.68 1.51 2dk5A20 LYS 63 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.85 2dk5A20 LYS 63 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 2dk5A20 LYS 64 H -0.16 0.18 -0.75 -0.55 8.42 7.14 2dk5A20 LYS 64 HA -0.55 0.12 0.24 -0.75 4.32 3.37 2dk5A20 LYS 64 HB2 0.01 0.21 0.11 -0.04 1.87 2.16 2dk5A20 LYS 64 HB3 0.12 -0.05 0.16 -0.04 1.79 1.99 2dk5A20 LYS 64 HG2 -0.11 0.08 -0.29 -0.04 1.46 1.10 2dk5A20 LYS 64 HG3 -0.00 -0.04 -0.12 -0.04 1.46 1.26 2dk5A20 LYS 64 HD2 0.15 -0.03 0.01 -0.04 1.69 1.78 2dk5A20 LYS 64 HD3 -0.38 0.06 0.02 -0.04 1.68 1.35 2dk5A20 LYS 64 HE2 -0.05 0.05 0.02 -0.04 2.99 2.96 2dk5A20 LYS 64 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2dk5A20 LEU 65 H -0.08 0.29 -0.19 -0.55 8.37 7.85 2dk5A20 LEU 65 HA 0.10 0.16 0.73 -0.75 4.35 4.57 2dk5A20 LEU 65 HB2 -0.09 -0.05 0.00 -0.04 1.64 1.46 2dk5A20 LEU 65 HB3 -0.23 -0.05 0.00 -0.04 1.64 1.32 2dk5A20 LEU 65 HG -0.13 0.09 -0.20 -0.04 1.64 1.36 2dk5A20 LEU 65 HD13 -0.39 -0.03 0.01 -0.04 0.93 0.48 2dk5A20 LEU 65 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 2dk5A20 ILE 66 H 0.04 0.15 -0.11 -0.55 8.25 7.78 2dk5A20 ILE 66 HA 0.23 0.11 0.72 -0.75 4.18 4.49 2dk5A20 ILE 66 HB 0.22 0.01 0.03 -0.04 1.89 2.11 2dk5A20 ILE 66 HG12 0.10 -0.18 -0.27 -0.04 1.49 1.10 2dk5A20 ILE 66 HG13 0.17 0.08 -0.33 -0.04 1.21 1.08 2dk5A20 ILE 66 HG23 0.27 -0.04 -0.50 -0.04 0.93 0.62 2dk5A20 ILE 66 HD13 0.12 0.05 -0.05 -0.04 0.88 0.95 2dk5A20 LYS 67 H 0.19 0.41 0.27 -0.55 8.42 8.73 2dk5A20 LYS 67 HA 0.09 0.09 0.69 -0.75 4.32 4.44 2dk5A20 LYS 67 HB2 0.12 0.01 0.08 -0.04 1.87 2.05 2dk5A20 LYS 67 HB3 0.30 0.09 -0.11 -0.04 1.79 2.03 2dk5A20 LYS 67 HG2 0.23 0.08 -0.28 -0.04 1.46 1.45 2dk5A20 LYS 67 HG3 0.11 -0.12 -0.19 -0.04 1.46 1.23 2dk5A20 LYS 67 HD2 0.10 0.00 -0.12 -0.04 1.69 1.63 2dk5A20 LYS 67 HD3 0.16 0.06 -0.06 -0.04 1.68 1.80 2dk5A20 LYS 67 HE2 0.06 0.20 -0.12 -0.04 2.99 3.09 2dk5A20 LYS 67 HE3 0.05 -0.10 -0.18 -0.04 2.99 2.72 2dk5A20 ALA 68 H -0.01 0.15 0.20 -0.55 8.40 8.20 2dk5A20 ALA 68 HA -0.40 0.37 1.04 -0.75 4.34 4.60 2dk5A20 ALA 68 HB3 -0.26 -0.02 0.09 -0.04 1.41 1.17 2dk5A20 VAL 69 H -0.14 0.73 0.37 -0.55 8.24 8.64 2dk5A20 VAL 69 HA -0.02 0.19 0.94 -0.75 4.13 4.49 2dk5A20 VAL 69 HB -0.00 -0.06 -0.09 -0.04 2.12 1.93 2dk5A20 VAL 69 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2dk5A20 VAL 69 HG23 0.02 0.05 -0.26 -0.04 0.95 0.72 2dk5A20 LYS 70 H -0.01 0.22 0.15 -0.55 8.42 8.23 2dk5A20 LYS 70 HA 0.01 0.10 0.92 -0.75 4.32 4.59 2dk5A20 LYS 70 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 2dk5A20 LYS 70 HB3 0.00 0.13 -0.08 -0.04 1.79 1.81 2dk5A20 LYS 70 HG2 -0.00 -0.04 -0.20 -0.04 1.46 1.18 2dk5A20 LYS 70 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.41 2dk5A20 LYS 70 HD2 0.03 0.10 0.03 -0.04 1.69 1.80 2dk5A20 LYS 70 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.58 2dk5A20 LYS 70 HE2 0.03 -0.10 0.12 -0.04 2.99 3.00 2dk5A20 LYS 70 HE3 0.06 -0.05 0.03 -0.04 2.99 2.99 2dk5A20 SER 71 H -0.01 0.17 0.08 -0.55 8.46 8.16 2dk5A20 SER 71 HA -0.02 0.22 0.88 -0.75 4.49 4.81 2dk5A20 SER 71 HB2 -0.05 0.03 -0.06 -0.04 3.95 3.82 2dk5A20 SER 71 HB3 -0.07 -0.06 -0.03 -0.04 3.93 3.72 2dk5A20 VAL 72 H -0.03 0.12 0.11 -0.55 8.24 7.90 2dk5A20 VAL 72 HA -0.02 0.05 0.31 -0.75 4.13 3.72 2dk5A20 VAL 72 HB -0.02 0.01 0.12 -0.04 2.12 2.19 2dk5A20 VAL 72 HG13 -0.04 -0.01 0.02 -0.04 0.97 0.90 2dk5A20 VAL 72 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 2dk5A20 ALA 73 H -0.05 -0.11 -0.41 -0.55 8.40 7.29 2dk5A20 ALA 73 HA -0.04 -0.04 0.28 -0.75 4.34 3.78 2dk5A20 ALA 73 HB3 -0.08 -0.00 0.00 -0.04 1.41 1.28 2dk5A20 ALA 74 H -0.02 -0.01 0.13 -0.55 8.40 7.95 2dk5A20 ALA 74 HA 0.01 0.10 0.36 -0.75 4.34 4.06 2dk5A20 ALA 74 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 2dk5A20 SER 75 H 0.02 0.10 0.16 -0.55 8.46 8.20 2dk5A20 SER 75 HA 0.03 0.24 0.57 -0.75 4.49 4.58 2dk5A20 SER 75 HB2 0.02 -0.05 0.09 -0.04 3.95 3.98 2dk5A20 SER 75 HB3 0.02 0.02 0.16 -0.04 3.93 4.10 2dk5A20 LYS 76 H 0.06 -0.03 -0.48 -0.55 8.42 7.42 2dk5A20 LYS 76 HA 0.08 0.15 0.59 -0.75 4.32 4.39 2dk5A20 LYS 76 HB2 0.08 -0.05 0.12 -0.04 1.87 1.99 2dk5A20 LYS 76 HB3 0.11 0.01 0.13 -0.04 1.79 2.00 2dk5A20 LYS 76 HG2 0.05 -0.03 -0.06 -0.04 1.46 1.37 2dk5A20 LYS 76 HG3 0.05 -0.00 0.03 -0.04 1.46 1.49 2dk5A20 LYS 76 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 2dk5A20 LYS 76 HD3 0.05 0.05 -0.01 -0.04 1.68 1.73 2dk5A20 LYS 76 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2dk5A20 LYS 76 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2dk5A20 LYS 77 H 0.12 0.64 -0.00 -0.55 8.42 8.63 2dk5A20 LYS 77 HA 0.44 -0.00 0.39 -0.75 4.32 4.39 2dk5A20 LYS 77 HB2 0.50 -0.08 -0.04 -0.04 1.87 2.21 2dk5A20 LYS 77 HB3 0.52 0.06 0.07 -0.04 1.79 2.40 2dk5A20 LYS 77 HG2 0.12 -0.17 -1.04 -0.04 1.46 0.34 2dk5A20 LYS 77 HG3 0.10 0.04 -0.26 -0.04 1.46 1.30 2dk5A20 LYS 77 HD2 -0.09 -0.08 -0.17 -0.04 1.69 1.31 2dk5A20 LYS 77 HD3 -0.02 0.28 -0.29 -0.04 1.68 1.61 2dk5A20 LYS 77 HE2 -0.09 -0.07 -0.07 -0.04 2.99 2.72 2dk5A20 LYS 77 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 2dk5A20 LYS 78 H 0.55 0.08 0.08 -0.55 8.42 8.58 2dk5A20 LYS 78 HA 0.04 0.22 0.72 -0.75 4.32 4.54 2dk5A20 LYS 78 HB2 0.05 0.05 -0.24 -0.04 1.87 1.69 2dk5A20 LYS 78 HB3 0.09 -0.13 0.14 -0.04 1.79 1.85 2dk5A20 LYS 78 HG2 0.13 -0.04 -0.04 -0.04 1.46 1.46 2dk5A20 LYS 78 HG3 -0.40 0.07 -0.11 -0.04 1.46 0.97 2dk5A20 LYS 78 HD2 -0.13 0.00 0.02 -0.04 1.69 1.54 2dk5A20 LYS 78 HD3 -0.04 0.15 0.18 -0.04 1.68 1.93 2dk5A20 LYS 78 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 2dk5A20 LYS 78 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.94 2dk5A20 VAL 79 H 0.00 0.46 0.26 -0.55 8.24 8.41 2dk5A20 VAL 79 HA 0.27 0.15 1.06 -0.75 4.13 4.86 2dk5A20 VAL 79 HB 0.03 0.11 0.06 -0.04 2.12 2.28 2dk5A20 VAL 79 HG13 0.12 0.05 -0.12 -0.04 0.97 0.97 2dk5A20 VAL 79 HG23 0.13 -0.07 -0.12 -0.04 0.95 0.85 2dk5A20 TYR 80 H 0.26 0.55 0.41 -0.55 8.29 8.96 2dk5A20 TYR 80 HA 0.07 0.49 1.18 -0.75 4.56 5.54 2dk5A20 TYR 80 HB2 0.06 -0.06 0.08 -0.04 3.06 3.11 2dk5A20 TYR 80 HB3 0.06 -0.01 0.02 -0.04 2.98 3.01 2dk5A20 TYR 80 HD2 0.04 -0.01 -0.12 -0.04 7.15 7.02 2dk5A20 TYR 80 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.66 2dk5A20 MET 81 H 0.17 0.51 0.33 -0.55 8.47 8.93 2dk5A20 MET 81 HA 0.11 0.09 0.59 -0.75 4.52 4.55 2dk5A20 MET 81 HB2 0.06 0.03 0.03 -0.04 2.15 2.24 2dk5A20 MET 81 HB3 0.07 -0.03 -0.34 -0.04 2.03 1.69 2dk5A20 MET 81 HG2 0.07 -0.04 -0.17 -0.04 2.63 2.45 2dk5A20 MET 81 HG3 0.08 0.30 -0.45 -0.04 2.56 2.45 2dk5A20 MET 81 HE3 0.03 0.02 -0.18 -0.04 2.10 1.93 2dk5A20 LEU 82 H 0.07 0.14 0.04 -0.55 8.37 8.07 2dk5A20 LEU 82 HA 0.17 0.16 0.48 -0.75 4.35 4.40 2dk5A20 LEU 82 HB2 0.05 0.01 0.11 -0.04 1.64 1.77 2dk5A20 LEU 82 HB3 0.08 -0.15 0.03 -0.04 1.64 1.55 2dk5A20 LEU 82 HG 0.00 -0.04 0.07 -0.04 1.64 1.64 2dk5A20 LEU 82 HD13 0.00 0.01 0.06 -0.04 0.93 0.96 2dk5A20 LEU 82 HD23 0.10 0.04 0.11 -0.04 0.89 1.11 2dk5A20 TYR 83 H 0.26 0.65 0.17 -0.55 8.29 8.82 2dk5A20 TYR 83 HA 0.05 0.13 0.29 -0.75 4.56 4.28 2dk5A20 TYR 83 HB2 0.07 -0.09 -0.66 -0.04 3.06 2.33 2dk5A20 TYR 83 HB3 0.06 0.15 -0.26 -0.04 2.98 2.88 2dk5A20 TYR 83 HD2 0.03 0.11 -0.08 -0.04 7.15 7.17 2dk5A20 TYR 83 HE2 0.02 -0.03 -0.00 -0.04 6.85 6.79 2dk5A20 ASN 84 H 0.10 0.01 -0.10 -0.55 8.53 7.99 2dk5A20 ASN 84 HA -0.13 0.11 0.38 -0.75 4.76 4.36 2dk5A20 ASN 84 HB2 0.04 0.02 0.09 -0.04 2.88 2.99 2dk5A20 ASN 84 HB3 0.02 -0.07 0.01 -0.04 2.79 2.71 2dk5A20 ASN 84 HD21 -0.02 0.04 0.02 -0.04 7.03 7.03 2dk5A20 ASN 84 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.66 2dk5A20 LEU 85 H 0.02 -0.08 -0.40 -0.55 8.37 7.37 2dk5A20 LEU 85 HA -0.01 -0.05 0.28 -0.75 4.35 3.82 2dk5A20 LEU 85 HB2 0.03 0.22 -0.10 -0.04 1.64 1.75 2dk5A20 LEU 85 HB3 0.01 0.01 -0.14 -0.04 1.64 1.47 2dk5A20 LEU 85 HG 0.03 -0.10 -0.02 -0.04 1.64 1.51 2dk5A20 LEU 85 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.78 2dk5A20 LEU 85 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2dk5A20 SER 86 H -0.02 0.04 0.10 -0.55 8.46 8.03 2dk5A20 SER 86 HA -0.04 0.21 0.76 -0.75 4.49 4.67 2dk5A20 SER 86 HB2 -0.02 0.02 0.06 -0.04 3.95 3.98 2dk5A20 SER 86 HB3 -0.03 0.04 0.09 -0.04 3.93 3.98 2dk5A20 GLY 87 H -0.01 0.28 0.01 -0.55 8.43 8.17 2dk5A20 GLY 87 HA2 -0.00 0.12 0.73 -0.51 4.01 4.34 2dk5A20 GLY 87 HA3 0.01 0.06 0.25 -0.51 4.01 3.81 2dk5A20 PRO 88 HA -0.00 0.05 0.43 -0.51 4.44 4.41 2dk5A20 PRO 88 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.20 2dk5A20 PRO 88 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2dk5A20 PRO 88 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2dk5A20 PRO 88 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2dk5A20 PRO 88 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 2dk5A20 PRO 88 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2dk5A20 SER 89 H 0.00 0.18 0.16 -0.55 8.46 8.25 2dk5A20 SER 89 HA 0.01 0.15 0.78 -0.75 4.49 4.67 2dk5A20 SER 89 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.88 2dk5A20 SER 89 HB3 0.01 0.14 -0.15 -0.04 3.93 3.89 2dk5A20 SER 90 H 0.00 0.31 0.16 -0.55 8.46 8.39 2dk5A20 SER 90 HA 0.00 0.10 0.70 -0.75 4.49 4.54 2dk5A20 SER 90 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 2dk5A20 SER 90 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 2dk5A20 GLY 91 H 0.00 0.12 0.05 -0.55 8.43 8.06 2dk5A20 GLY 91 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 2dk5A20 GLY 91 HA3 0.01 0.20 0.46 -0.51 4.01 4.17