============================================================================= 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 8.612 2.276 -7.621 -99.200 -91.000 TRP 38 1.040 -1.688 -10.236 1.328 -99.200 -91.000 TRP6 38 1.020 -2.073 -10.834 3.578 -99.200 -91.000 TYR 44 0.840 3.571 -7.253 8.399 -99.200 -91.000 TYR 80 0.840 -1.235 -3.415 -4.441 -99.200 -91.000 TYR 83 0.840 1.892 -0.383 -15.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk5A8 GLY 1 HA2 0.00 -0.16 0.23 -0.51 4.01 3.57 2dk5A8 GLY 1 HA3 0.00 0.03 0.15 -0.51 4.01 3.68 2dk5A8 SER 2 H 0.00 0.00 0.11 -0.55 8.46 8.03 2dk5A8 SER 2 HA 0.00 0.17 0.67 -0.75 4.49 4.57 2dk5A8 SER 2 HB2 0.00 0.03 0.08 -0.04 3.95 4.01 2dk5A8 SER 2 HB3 0.00 -0.09 0.17 -0.04 3.93 3.97 2dk5A8 SER 3 H 0.00 -0.04 0.09 -0.55 8.46 7.97 2dk5A8 SER 3 HA 0.00 0.13 0.51 -0.75 4.49 4.38 2dk5A8 SER 3 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 2dk5A8 SER 3 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 2dk5A8 GLY 4 H 0.00 0.08 0.02 -0.55 8.43 7.98 2dk5A8 GLY 4 HA2 0.00 0.20 0.66 -0.51 4.01 4.36 2dk5A8 GLY 4 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2dk5A8 SER 5 H 0.00 0.05 -0.06 -0.55 8.46 7.91 2dk5A8 SER 5 HA 0.00 0.01 0.35 -0.75 4.49 4.10 2dk5A8 SER 5 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 2dk5A8 SER 5 HB3 0.00 0.12 -0.02 -0.04 3.93 3.99 2dk5A8 SER 6 H 0.00 0.02 0.12 -0.55 8.46 8.06 2dk5A8 SER 6 HA 0.00 -0.01 0.34 -0.75 4.49 4.07 2dk5A8 SER 6 HB2 0.00 0.01 -0.08 -0.04 3.95 3.84 2dk5A8 SER 6 HB3 0.00 -0.02 0.10 -0.04 3.93 3.98 2dk5A8 GLY 7 H 0.00 0.04 0.14 -0.55 8.43 8.06 2dk5A8 GLY 7 HA2 0.00 0.13 0.47 -0.51 4.01 4.10 2dk5A8 GLY 7 HA3 0.00 -0.04 0.41 -0.51 4.01 3.87 2dk5A8 ASP 8 H 0.00 0.15 0.15 -0.55 8.40 8.16 2dk5A8 ASP 8 HA 0.00 0.18 0.81 -0.75 4.63 4.87 2dk5A8 ASP 8 HB2 0.00 -0.04 0.08 -0.04 2.71 2.72 2dk5A8 ASP 8 HB3 0.00 0.01 -0.13 -0.04 2.70 2.55 2dk5A8 SER 9 H 0.00 0.10 0.07 -0.55 8.46 8.08 2dk5A8 SER 9 HA 0.00 0.14 0.47 -0.75 4.49 4.34 2dk5A8 SER 9 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2dk5A8 SER 9 HB3 0.00 -0.19 0.06 -0.04 3.93 3.76 2dk5A8 GLN 10 H 0.00 0.10 0.14 -0.55 8.47 8.16 2dk5A8 GLN 10 HA 0.00 0.24 0.82 -0.75 4.36 4.66 2dk5A8 GLN 10 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 2dk5A8 GLN 10 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2dk5A8 GLN 10 HG2 0.00 0.07 -0.16 -0.04 2.40 2.27 2dk5A8 GLN 10 HG3 0.00 0.02 -0.02 -0.04 2.39 2.34 2dk5A8 GLN 10 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2dk5A8 GLN 10 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 2dk5A8 ASN 11 H 0.00 0.02 -0.00 -0.55 8.53 8.01 2dk5A8 ASN 11 HA 0.00 0.03 0.42 -0.75 4.76 4.46 2dk5A8 ASN 11 HB2 0.00 -0.03 0.06 -0.04 2.88 2.87 2dk5A8 ASN 11 HB3 0.00 0.16 -0.34 -0.04 2.79 2.57 2dk5A8 ASN 11 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 2dk5A8 ASN 11 HD22 0.00 0.03 -0.03 -0.04 7.74 7.70 2dk5A8 ALA 12 H 0.00 0.13 0.07 -0.55 8.40 8.05 2dk5A8 ALA 12 HA 0.00 0.14 0.64 -0.75 4.34 4.37 2dk5A8 ALA 12 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2dk5A8 GLY 13 H 0.00 -0.06 -0.04 -0.55 8.43 7.79 2dk5A8 GLY 13 HA2 0.00 -0.00 0.27 -0.51 4.01 3.77 2dk5A8 GLY 13 HA3 0.00 0.27 0.89 -0.51 4.01 4.67 2dk5A8 LYS 14 H 0.00 0.13 0.12 -0.55 8.42 8.11 2dk5A8 LYS 14 HA 0.00 0.20 0.93 -0.75 4.32 4.70 2dk5A8 LYS 14 HB2 0.01 -0.08 -0.00 -0.04 1.87 1.76 2dk5A8 LYS 14 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 2dk5A8 LYS 14 HG2 0.01 0.15 -0.02 -0.04 1.46 1.56 2dk5A8 LYS 14 HG3 0.02 -0.00 0.08 -0.04 1.46 1.51 2dk5A8 LYS 14 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2dk5A8 LYS 14 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 2dk5A8 LYS 14 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2dk5A8 LYS 14 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 2dk5A8 MET 15 H -0.01 0.14 0.12 -0.55 8.47 8.17 2dk5A8 MET 15 HA -0.03 0.04 0.37 -0.75 4.52 4.14 2dk5A8 MET 15 HB2 -0.08 -0.00 -0.01 -0.04 2.15 2.03 2dk5A8 MET 15 HB3 -0.06 0.07 0.11 -0.04 2.03 2.11 2dk5A8 MET 15 HG2 -0.02 -0.05 0.12 -0.04 2.63 2.64 2dk5A8 MET 15 HG3 -0.05 -0.04 -0.10 -0.04 2.56 2.34 2dk5A8 MET 15 HE3 -0.43 -0.01 -0.04 -0.04 2.10 1.58 2dk5A8 LYS 16 H -0.03 0.17 0.12 -0.55 8.42 8.13 2dk5A8 LYS 16 HA -0.01 0.17 0.89 -0.75 4.32 4.61 2dk5A8 LYS 16 HB2 -0.01 0.12 -0.05 -0.04 1.87 1.89 2dk5A8 LYS 16 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 2dk5A8 LYS 16 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.44 2dk5A8 LYS 16 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.37 2dk5A8 LYS 16 HD2 -0.01 -0.06 -0.18 -0.04 1.69 1.40 2dk5A8 LYS 16 HD3 -0.01 0.03 -0.50 -0.04 1.68 1.16 2dk5A8 LYS 16 HE2 -0.01 -0.00 -0.14 -0.04 2.99 2.80 2dk5A8 LYS 16 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 2dk5A8 GLY 17 H -0.02 0.23 -0.01 -0.55 8.43 8.09 2dk5A8 GLY 17 HA2 -0.03 0.11 0.82 -0.51 4.01 4.40 2dk5A8 GLY 17 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 2dk5A8 SER 18 H -0.02 0.23 0.15 -0.55 8.46 8.28 2dk5A8 SER 18 HA -0.01 0.07 0.28 -0.75 4.49 4.08 2dk5A8 SER 18 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 2dk5A8 SER 18 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 2dk5A8 ASP 19 H -0.01 -0.05 -0.60 -0.55 8.40 7.18 2dk5A8 ASP 19 HA -0.01 0.20 0.84 -0.75 4.63 4.91 2dk5A8 ASP 19 HB2 -0.01 -0.20 0.01 -0.04 2.71 2.47 2dk5A8 ASP 19 HB3 -0.01 0.10 0.02 -0.04 2.70 2.76 2dk5A8 ASN 20 H -0.01 0.14 0.20 -0.55 8.53 8.31 2dk5A8 ASN 20 HA 0.00 0.26 0.78 -0.75 4.76 5.05 2dk5A8 ASN 20 HB2 -0.00 0.02 0.06 -0.04 2.88 2.92 2dk5A8 ASN 20 HB3 0.01 0.05 0.09 -0.04 2.79 2.89 2dk5A8 ASN 20 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.99 2dk5A8 ASN 20 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 2dk5A8 GLN 21 H -0.01 0.07 0.09 -0.55 8.47 8.09 2dk5A8 GLN 21 HA -0.01 0.17 0.35 -0.75 4.36 4.13 2dk5A8 GLN 21 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.11 2dk5A8 GLN 21 HB3 -0.02 0.06 -0.07 -0.04 2.02 1.95 2dk5A8 GLN 21 HG2 -0.02 0.04 0.02 -0.04 2.40 2.40 2dk5A8 GLN 21 HG3 -0.01 0.10 0.05 -0.04 2.39 2.49 2dk5A8 GLN 21 HE21 -0.01 0.10 0.03 -0.04 6.97 7.05 2dk5A8 GLN 21 HE22 -0.01 0.03 0.06 -0.04 7.69 7.72 2dk5A8 GLU 22 H -0.01 0.08 -0.33 -0.55 8.60 7.79 2dk5A8 GLU 22 HA -0.01 0.07 0.29 -0.75 4.29 3.89 2dk5A8 GLU 22 HB2 -0.02 -0.03 -0.00 -0.04 2.09 1.99 2dk5A8 GLU 22 HB3 -0.02 0.08 -0.12 -0.04 1.99 1.89 2dk5A8 GLU 22 HG2 -0.03 0.02 -0.05 -0.04 2.34 2.24 2dk5A8 GLU 22 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2dk5A8 LYS 23 H 0.01 0.15 -0.69 -0.55 8.42 7.34 2dk5A8 LYS 23 HA 0.10 0.08 0.54 -0.75 4.32 4.29 2dk5A8 LYS 23 HB2 0.02 0.11 0.27 -0.04 1.87 2.23 2dk5A8 LYS 23 HB3 0.05 0.01 -0.00 -0.04 1.79 1.81 2dk5A8 LYS 23 HG2 0.04 -0.00 0.02 -0.04 1.46 1.47 2dk5A8 LYS 23 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 2dk5A8 LYS 23 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 2dk5A8 LYS 23 HD3 0.01 0.03 0.09 -0.04 1.68 1.77 2dk5A8 LYS 23 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 2dk5A8 LYS 23 HE3 0.03 0.01 0.00 -0.04 2.99 2.98 2dk5A8 LEU 24 H 0.03 0.72 0.14 -0.55 8.37 8.71 2dk5A8 LEU 24 HA 0.02 0.04 0.33 -0.75 4.35 3.99 2dk5A8 LEU 24 HB2 0.01 -0.02 0.08 -0.04 1.64 1.68 2dk5A8 LEU 24 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 2dk5A8 LEU 24 HG 0.00 -0.05 -0.22 -0.04 1.64 1.34 2dk5A8 LEU 24 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2dk5A8 LEU 24 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 2dk5A8 VAL 25 H 0.03 0.32 -0.68 -0.55 8.24 7.36 2dk5A8 VAL 25 HA -0.00 0.08 0.54 -0.75 4.13 3.99 2dk5A8 VAL 25 HB 0.01 0.07 -0.02 -0.04 2.12 2.14 2dk5A8 VAL 25 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.71 2dk5A8 VAL 25 HG23 -0.03 -0.04 -0.11 -0.04 0.95 0.73 2dk5A8 TYR 26 H 0.14 0.41 -0.12 -0.55 8.29 8.16 2dk5A8 TYR 26 HA -0.00 0.00 0.37 -0.75 4.56 4.17 2dk5A8 TYR 26 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 2dk5A8 TYR 26 HB3 -0.00 0.09 0.22 -0.04 2.98 3.25 2dk5A8 TYR 26 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 2dk5A8 TYR 26 HE2 0.03 0.10 -0.02 -0.04 6.85 6.93 2dk5A8 GLN 27 H 0.03 0.45 -0.47 -0.55 8.47 7.94 2dk5A8 GLN 27 HA -0.23 0.08 0.53 -0.75 4.36 3.99 2dk5A8 GLN 27 HB2 0.00 0.11 0.00 -0.04 2.15 2.22 2dk5A8 GLN 27 HB3 -0.03 -0.01 -0.03 -0.04 2.02 1.91 2dk5A8 GLN 27 HG2 0.08 0.01 -0.08 -0.04 2.40 2.37 2dk5A8 GLN 27 HG3 0.04 -0.03 -0.09 -0.04 2.39 2.27 2dk5A8 GLN 27 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2dk5A8 GLN 27 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2dk5A8 ILE 28 H -0.03 0.27 -0.36 -0.55 8.25 7.58 2dk5A8 ILE 28 HA -0.02 0.09 0.50 -0.75 4.18 4.00 2dk5A8 ILE 28 HB -0.00 0.10 0.16 -0.04 1.89 2.11 2dk5A8 ILE 28 HG12 0.01 -0.04 0.00 -0.04 1.49 1.42 2dk5A8 ILE 28 HG13 -0.00 0.10 0.06 -0.04 1.21 1.33 2dk5A8 ILE 28 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 2dk5A8 ILE 28 HD13 0.01 -0.06 -0.12 -0.04 0.88 0.66 2dk5A8 ILE 29 H -0.05 0.36 -0.27 -0.55 8.25 7.73 2dk5A8 ILE 29 HA 0.03 0.09 0.42 -0.75 4.18 3.97 2dk5A8 ILE 29 HB -0.03 0.09 -0.02 -0.04 1.89 1.89 2dk5A8 ILE 29 HG12 0.04 -0.03 -0.11 -0.04 1.49 1.35 2dk5A8 ILE 29 HG13 -0.00 0.17 -0.02 -0.04 1.21 1.33 2dk5A8 ILE 29 HG23 0.10 0.01 -0.39 -0.04 0.93 0.62 2dk5A8 ILE 29 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2dk5A8 GLU 30 H -0.18 0.33 -0.24 -0.55 8.60 7.97 2dk5A8 GLU 30 HA -0.06 -0.01 0.41 -0.75 4.29 3.87 2dk5A8 GLU 30 HB2 -0.13 -0.04 0.10 -0.04 2.09 1.97 2dk5A8 GLU 30 HB3 -0.37 0.08 0.13 -0.04 1.99 1.78 2dk5A8 GLU 30 HG2 -0.24 0.04 0.14 -0.04 2.34 2.24 2dk5A8 GLU 30 HG3 -0.11 0.06 -0.30 -0.04 2.34 1.96 2dk5A8 ASP 31 H -0.06 0.15 -0.70 -0.55 8.40 7.25 2dk5A8 ASP 31 HA -0.02 0.06 0.46 -0.75 4.63 4.37 2dk5A8 ASP 31 HB2 -0.03 0.21 0.15 -0.04 2.71 3.00 2dk5A8 ASP 31 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 2dk5A8 ALA 32 H 0.00 0.28 -0.24 -0.55 8.40 7.90 2dk5A8 ALA 32 HA 0.02 -0.03 0.33 -0.75 4.34 3.91 2dk5A8 ALA 32 HB3 0.04 0.06 -0.05 -0.04 1.41 1.42 2dk5A8 GLY 33 H 0.00 0.13 -0.71 -0.55 8.43 7.31 2dk5A8 GLY 33 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 2dk5A8 GLY 33 HA3 0.01 0.10 0.60 -0.51 4.01 4.21 2dk5A8 ASN 34 H 0.01 0.16 0.15 -0.55 8.53 8.30 2dk5A8 ASN 34 HA 0.02 0.07 0.30 -0.75 4.76 4.39 2dk5A8 ASN 34 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 2dk5A8 ASN 34 HB3 0.00 0.13 0.05 -0.04 2.79 2.93 2dk5A8 ASN 34 HD21 0.00 0.10 0.04 -0.04 7.03 7.13 2dk5A8 ASN 34 HD22 0.00 -0.01 0.05 -0.04 7.74 7.73 2dk5A8 LYS 35 H 0.01 0.05 -0.33 -0.55 8.42 7.60 2dk5A8 LYS 35 HA 0.01 -0.03 0.30 -0.75 4.32 3.85 2dk5A8 LYS 35 HB2 0.02 0.22 0.03 -0.04 1.87 2.10 2dk5A8 LYS 35 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 2dk5A8 LYS 35 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2dk5A8 LYS 35 HG3 0.01 -0.09 0.06 -0.04 1.46 1.39 2dk5A8 LYS 35 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 2dk5A8 LYS 35 HD3 0.00 -0.06 0.03 -0.04 1.68 1.61 2dk5A8 LYS 35 HE2 0.01 0.27 0.12 -0.04 2.99 3.34 2dk5A8 LYS 35 HE3 0.00 -0.03 0.05 -0.04 2.99 2.98 2dk5A8 GLY 36 H 0.03 0.42 -0.71 -0.55 8.43 7.63 2dk5A8 GLY 36 HA2 0.07 0.11 0.27 -0.51 4.01 3.95 2dk5A8 GLY 36 HA3 0.06 0.02 0.46 -0.51 4.01 4.04 2dk5A8 ILE 37 H 0.14 0.31 0.32 -0.55 8.25 8.47 2dk5A8 ILE 37 HA 0.14 0.14 0.76 -0.75 4.18 4.47 2dk5A8 ILE 37 HB 0.09 0.12 -0.10 -0.04 1.89 1.95 2dk5A8 ILE 37 HG12 0.17 0.05 -0.16 -0.04 1.49 1.51 2dk5A8 ILE 37 HG13 0.13 -0.01 0.09 -0.04 1.21 1.38 2dk5A8 ILE 37 HG23 0.12 0.05 -0.04 -0.04 0.93 1.03 2dk5A8 ILE 37 HD13 0.08 -0.00 -0.23 -0.04 0.88 0.69 2dk5A8 TRP 38 H 0.32 0.17 0.15 -0.55 7.97 8.06 2dk5A8 TRP 38 HA 0.10 0.23 0.71 -0.75 4.62 4.91 2dk5A8 TRP 38 HB2 0.06 0.13 0.13 -0.04 3.23 3.50 2dk5A8 TRP 38 HB3 0.08 -0.20 0.17 -0.04 3.23 3.25 2dk5A8 TRP 38 HD1 0.07 0.16 0.03 -0.04 7.22 7.44 2dk5A8 TRP 38 HE1 0.05 -0.06 0.16 -0.04 10.20 10.31 2dk5A8 TRP 38 HE3 0.09 -0.02 0.04 -0.04 7.59 7.65 2dk5A8 TRP 38 HZ2 0.04 0.16 0.08 -0.04 7.44 7.69 2dk5A8 TRP 38 HZ3 0.08 0.04 0.01 -0.04 7.13 7.22 2dk5A8 TRP 38 HH2 0.05 0.04 0.03 -0.04 7.19 7.27 2dk5A8 SER 39 H 0.08 0.54 0.33 -0.55 8.46 8.86 2dk5A8 SER 39 HA -0.07 0.09 0.31 -0.75 4.49 4.06 2dk5A8 SER 39 HB2 -0.16 -0.00 -0.00 -0.04 3.95 3.74 2dk5A8 SER 39 HB3 0.06 0.17 0.16 -0.04 3.93 4.27 2dk5A8 ARG 40 H -1.04 0.08 -0.32 -0.55 8.46 6.62 2dk5A8 ARG 40 HA -0.35 0.05 0.44 -0.75 4.34 3.71 2dk5A8 ARG 40 HB2 -1.01 -0.04 0.10 -0.04 1.90 0.91 2dk5A8 ARG 40 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.77 2dk5A8 ARG 40 HG2 -0.51 -0.02 0.03 -0.04 1.67 1.13 2dk5A8 ARG 40 HG3 -1.49 0.01 0.04 -0.04 1.67 0.19 2dk5A8 ARG 40 HD2 -0.23 0.03 0.01 -0.04 3.22 2.99 2dk5A8 ARG 40 HD3 -0.26 0.03 0.01 -0.04 3.22 2.96 2dk5A8 ASP 41 H 0.23 0.06 -0.05 -0.55 8.40 8.09 2dk5A8 ASP 41 HA 0.37 0.01 0.33 -0.75 4.63 4.60 2dk5A8 ASP 41 HB2 0.33 -0.11 0.21 -0.04 2.71 3.10 2dk5A8 ASP 41 HB3 0.19 0.08 0.01 -0.04 2.70 2.94 2dk5A8 VAL 42 H 0.05 0.30 -0.95 -0.55 8.24 7.09 2dk5A8 VAL 42 HA 0.05 0.03 0.48 -0.75 4.13 3.94 2dk5A8 VAL 42 HB -0.09 0.17 0.13 -0.04 2.12 2.29 2dk5A8 VAL 42 HG13 -0.05 -0.05 -0.05 -0.04 0.97 0.78 2dk5A8 VAL 42 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 2dk5A8 ARG 43 H -0.15 0.38 0.15 -0.55 8.46 8.29 2dk5A8 ARG 43 HA -0.16 0.01 0.34 -0.75 4.34 3.77 2dk5A8 ARG 43 HB2 -0.55 0.16 0.22 -0.04 1.90 1.68 2dk5A8 ARG 43 HB3 -0.47 -0.00 -0.04 -0.04 1.80 1.25 2dk5A8 ARG 43 HG2 -0.20 0.13 -0.06 -0.04 1.67 1.50 2dk5A8 ARG 43 HG3 -0.23 0.00 0.06 -0.04 1.67 1.46 2dk5A8 ARG 43 HD2 -0.20 -0.14 0.04 -0.04 3.22 2.87 2dk5A8 ARG 43 HD3 -0.32 0.01 0.04 -0.04 3.22 2.92 2dk5A8 TYR 44 H -0.23 0.24 -0.47 -0.55 8.29 7.28 2dk5A8 TYR 44 HA -0.01 0.05 0.42 -0.75 4.56 4.27 2dk5A8 TYR 44 HB2 0.01 0.08 0.08 -0.04 3.06 3.19 2dk5A8 TYR 44 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 2dk5A8 TYR 44 HD2 0.01 0.09 -0.04 -0.04 7.15 7.17 2dk5A8 TYR 44 HE2 0.02 -0.13 -0.42 -0.04 6.85 6.28 2dk5A8 LYS 45 H 0.18 0.31 0.04 -0.55 8.42 8.40 2dk5A8 LYS 45 HA 0.06 0.02 0.42 -0.75 4.32 4.07 2dk5A8 LYS 45 HB2 0.05 -0.06 0.28 -0.04 1.87 2.10 2dk5A8 LYS 45 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2dk5A8 LYS 45 HG2 0.11 0.29 0.20 -0.04 1.46 2.03 2dk5A8 LYS 45 HG3 0.05 -0.03 0.05 -0.04 1.46 1.50 2dk5A8 LYS 45 HD2 0.04 0.00 0.05 -0.04 1.69 1.74 2dk5A8 LYS 45 HD3 0.07 -0.05 -0.00 -0.04 1.68 1.65 2dk5A8 LYS 45 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2dk5A8 LYS 45 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 2dk5A8 SER 46 H 0.01 0.54 0.05 -0.55 8.46 8.52 2dk5A8 SER 46 HA -0.00 0.04 0.29 -0.75 4.49 4.07 2dk5A8 SER 46 HB2 -0.02 -0.07 -0.05 -0.04 3.95 3.76 2dk5A8 SER 46 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 2dk5A8 ASN 47 H -0.01 0.18 -0.93 -0.55 8.53 7.23 2dk5A8 ASN 47 HA -0.02 0.08 0.35 -0.75 4.76 4.42 2dk5A8 ASN 47 HB2 0.01 0.12 -0.08 -0.04 2.88 2.89 2dk5A8 ASN 47 HB3 -0.01 0.13 0.06 -0.04 2.79 2.93 2dk5A8 ASN 47 HD21 -0.01 0.01 0.08 -0.04 7.03 7.07 2dk5A8 ASN 47 HD22 -0.01 -0.08 0.07 -0.04 7.74 7.69 2dk5A8 LEU 48 H -0.06 0.11 -0.28 -0.55 8.37 7.59 2dk5A8 LEU 48 HA -0.05 0.22 0.88 -0.75 4.35 4.65 2dk5A8 LEU 48 HB2 -0.06 -0.07 -0.12 -0.04 1.64 1.35 2dk5A8 LEU 48 HB3 -0.06 -0.08 -0.02 -0.04 1.64 1.44 2dk5A8 LEU 48 HG -0.03 0.28 -0.29 -0.04 1.64 1.56 2dk5A8 LEU 48 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.70 2dk5A8 LEU 48 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.83 2dk5A8 PRO 49 HA -0.09 0.16 0.44 -0.51 4.44 4.43 2dk5A8 PRO 49 HB2 -0.06 -0.13 0.03 -0.04 2.28 2.09 2dk5A8 PRO 49 HB3 -0.05 0.15 0.11 -0.04 2.02 2.19 2dk5A8 PRO 49 HG2 -0.05 -0.12 0.04 -0.04 2.03 1.86 2dk5A8 PRO 49 HG3 -0.04 0.14 0.07 -0.04 2.03 2.15 2dk5A8 PRO 49 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 2dk5A8 PRO 49 HD3 -0.05 0.28 0.19 -0.04 3.65 4.03 2dk5A8 LEU 50 H -0.10 0.24 0.17 -0.55 8.37 8.14 2dk5A8 LEU 50 HA -0.13 0.10 0.38 -0.75 4.35 3.94 2dk5A8 LEU 50 HB2 -0.11 0.07 0.17 -0.04 1.64 1.73 2dk5A8 LEU 50 HB3 -0.08 0.00 0.09 -0.04 1.64 1.61 2dk5A8 LEU 50 HG -0.09 0.07 -0.01 -0.04 1.64 1.56 2dk5A8 LEU 50 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.62 2dk5A8 LEU 50 HD23 -0.18 0.01 -0.00 -0.04 0.89 0.68 2dk5A8 THR 51 H -0.06 0.13 -0.18 -0.55 8.28 7.62 2dk5A8 THR 51 HA -0.05 0.08 0.32 -0.75 4.39 3.99 2dk5A8 THR 51 HB -0.04 0.03 0.08 -0.04 4.32 4.34 2dk5A8 THR 51 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 2dk5A8 GLU 52 H -0.07 0.34 -0.72 -0.55 8.60 7.62 2dk5A8 GLU 52 HA -0.05 0.10 0.63 -0.75 4.29 4.22 2dk5A8 GLU 52 HB2 -0.06 0.21 0.07 -0.04 2.09 2.26 2dk5A8 GLU 52 HB3 -0.05 -0.02 -0.10 -0.04 1.99 1.77 2dk5A8 GLU 52 HG2 -0.04 -0.06 -0.08 -0.04 2.34 2.12 2dk5A8 GLU 52 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 2dk5A8 ILE 53 H -0.09 0.57 0.01 -0.55 8.25 8.18 2dk5A8 ILE 53 HA -0.11 0.02 0.33 -0.75 4.18 3.67 2dk5A8 ILE 53 HB -0.14 0.01 0.07 -0.04 1.89 1.78 2dk5A8 ILE 53 HG12 -0.14 -0.02 -0.06 -0.04 1.49 1.23 2dk5A8 ILE 53 HG13 -0.11 -0.03 -0.11 -0.04 1.21 0.92 2dk5A8 ILE 53 HG23 -0.18 0.06 -0.12 -0.04 0.93 0.65 2dk5A8 ILE 53 HD13 -0.10 0.01 -0.28 -0.04 0.88 0.47 2dk5A8 ASN 54 H -0.09 0.67 -0.25 -0.55 8.53 8.31 2dk5A8 ASN 54 HA -0.10 0.07 0.39 -0.75 4.76 4.37 2dk5A8 ASN 54 HB2 -0.06 0.08 0.04 -0.04 2.88 2.90 2dk5A8 ASN 54 HB3 -0.04 0.02 -0.10 -0.04 2.79 2.63 2dk5A8 ASN 54 HD21 -0.03 0.01 -0.08 -0.04 7.03 6.88 2dk5A8 ASN 54 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 2dk5A8 LYS 55 H -0.06 0.30 -0.21 -0.55 8.42 7.90 2dk5A8 LYS 55 HA -0.03 0.06 0.41 -0.75 4.32 4.01 2dk5A8 LYS 55 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 2dk5A8 LYS 55 HB3 -0.03 0.08 0.16 -0.04 1.79 1.96 2dk5A8 LYS 55 HG2 -0.05 0.11 0.31 -0.04 1.46 1.79 2dk5A8 LYS 55 HG3 -0.04 -0.00 -0.13 -0.04 1.46 1.25 2dk5A8 LYS 55 HD2 -0.03 -0.08 -0.00 -0.04 1.69 1.54 2dk5A8 LYS 55 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 2dk5A8 LYS 55 HE2 -0.03 0.01 0.05 -0.04 2.99 2.98 2dk5A8 LYS 55 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.85 2dk5A8 ILE 56 H -0.07 0.65 -0.24 -0.55 8.25 8.04 2dk5A8 ILE 56 HA -0.05 0.00 0.42 -0.75 4.18 3.80 2dk5A8 ILE 56 HB -0.08 0.04 0.06 -0.04 1.89 1.87 2dk5A8 ILE 56 HG12 -0.03 -0.14 -0.13 -0.04 1.49 1.14 2dk5A8 ILE 56 HG13 -0.05 0.02 -0.00 -0.04 1.21 1.14 2dk5A8 ILE 56 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 2dk5A8 ILE 56 HD13 -0.05 -0.05 -0.31 -0.04 0.88 0.43 2dk5A8 LEU 57 H -0.16 0.60 -0.12 -0.55 8.37 8.15 2dk5A8 LEU 57 HA -0.24 -0.02 0.27 -0.75 4.35 3.61 2dk5A8 LEU 57 HB2 -0.37 0.18 0.17 -0.04 1.64 1.58 2dk5A8 LEU 57 HB3 -1.24 -0.05 -0.05 -0.04 1.64 0.25 2dk5A8 LEU 57 HG -0.31 0.08 0.11 -0.04 1.64 1.48 2dk5A8 LEU 57 HD13 -0.57 -0.03 -0.04 -0.04 0.93 0.25 2dk5A8 LEU 57 HD23 -0.39 -0.02 -0.06 -0.04 0.89 0.38 2dk5A8 LYS 58 H -0.08 0.28 -0.71 -0.55 8.42 7.36 2dk5A8 LYS 58 HA 0.07 0.07 0.50 -0.75 4.32 4.21 2dk5A8 LYS 58 HB2 -0.01 0.13 0.15 -0.04 1.87 2.10 2dk5A8 LYS 58 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.68 2dk5A8 LYS 58 HG2 0.08 -0.03 -0.06 -0.04 1.46 1.40 2dk5A8 LYS 58 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.40 2dk5A8 LYS 58 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2dk5A8 LYS 58 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 2dk5A8 LYS 58 HE2 0.08 -0.03 0.02 -0.04 2.99 3.02 2dk5A8 LYS 58 HE3 0.13 -0.01 -0.05 -0.04 2.99 3.02 2dk5A8 ASN 59 H -0.03 0.65 0.08 -0.55 8.53 8.69 2dk5A8 ASN 59 HA -0.03 0.00 0.34 -0.75 4.76 4.32 2dk5A8 ASN 59 HB2 -0.04 0.11 0.23 -0.04 2.88 3.15 2dk5A8 ASN 59 HB3 -0.04 -0.06 -0.02 -0.04 2.79 2.64 2dk5A8 ASN 59 HD21 -0.03 0.12 -0.14 -0.04 7.03 6.93 2dk5A8 ASN 59 HD22 -0.03 -0.08 -0.01 -0.04 7.74 7.58 2dk5A8 LEU 60 H -0.02 0.47 -0.58 -0.55 8.37 7.69 2dk5A8 LEU 60 HA -0.06 0.02 0.45 -0.75 4.35 4.01 2dk5A8 LEU 60 HB2 0.04 0.18 -0.01 -0.04 1.64 1.80 2dk5A8 LEU 60 HB3 0.06 -0.09 -0.08 -0.04 1.64 1.49 2dk5A8 LEU 60 HG -0.01 0.14 -0.03 -0.04 1.64 1.69 2dk5A8 LEU 60 HD13 0.14 -0.00 -0.12 -0.04 0.93 0.91 2dk5A8 LEU 60 HD23 -0.11 0.00 -0.04 -0.04 0.89 0.71 2dk5A8 GLU 61 H 0.03 0.40 -0.08 -0.55 8.60 8.41 2dk5A8 GLU 61 HA -0.01 0.18 0.33 -0.75 4.29 4.04 2dk5A8 GLU 61 HB2 0.07 0.12 0.19 -0.04 2.09 2.42 2dk5A8 GLU 61 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 2dk5A8 GLU 61 HG2 0.15 -0.04 -0.25 -0.04 2.34 2.15 2dk5A8 GLU 61 HG3 0.28 0.26 0.03 -0.04 2.34 2.87 2dk5A8 SER 62 H -0.04 0.27 -0.88 -0.55 8.46 7.27 2dk5A8 SER 62 HA -0.07 0.13 0.74 -0.75 4.49 4.54 2dk5A8 SER 62 HB2 -0.03 -0.02 -0.03 -0.04 3.95 3.83 2dk5A8 SER 62 HB3 -0.04 0.09 0.03 -0.04 3.93 3.97 2dk5A8 LYS 63 H -0.07 0.33 0.05 -0.55 8.42 8.17 2dk5A8 LYS 63 HA -0.07 0.12 0.63 -0.75 4.32 4.25 2dk5A8 LYS 63 HB2 -0.10 -0.04 0.18 -0.04 1.87 1.87 2dk5A8 LYS 63 HB3 -0.09 -0.04 0.19 -0.04 1.79 1.81 2dk5A8 LYS 63 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.34 2dk5A8 LYS 63 HG3 -0.06 0.23 0.12 -0.04 1.46 1.71 2dk5A8 LYS 63 HD2 -0.08 -0.01 -0.21 -0.04 1.69 1.36 2dk5A8 LYS 63 HD3 -0.11 -0.05 -0.02 -0.04 1.68 1.46 2dk5A8 LYS 63 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 2dk5A8 LYS 63 HE3 -0.06 -0.09 -0.06 -0.04 2.99 2.74 2dk5A8 LYS 64 H -0.19 0.18 -0.83 -0.55 8.42 7.02 2dk5A8 LYS 64 HA -0.71 0.12 0.24 -0.75 4.32 3.21 2dk5A8 LYS 64 HB2 -0.05 0.15 -0.02 -0.04 1.87 1.91 2dk5A8 LYS 64 HB3 -0.10 -0.04 0.15 -0.04 1.79 1.76 2dk5A8 LYS 64 HG2 -0.15 0.08 -0.22 -0.04 1.46 1.13 2dk5A8 LYS 64 HG3 -0.04 -0.04 -0.10 -0.04 1.46 1.24 2dk5A8 LYS 64 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 2dk5A8 LYS 64 HD3 -0.49 0.06 0.03 -0.04 1.68 1.24 2dk5A8 LYS 64 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.92 2dk5A8 LYS 64 HE3 -0.08 0.08 0.02 -0.04 2.99 2.97 2dk5A8 LEU 65 H -0.10 0.30 -0.35 -0.55 8.37 7.67 2dk5A8 LEU 65 HA 0.09 0.14 0.70 -0.75 4.35 4.53 2dk5A8 LEU 65 HB2 -0.06 -0.05 0.02 -0.04 1.64 1.51 2dk5A8 LEU 65 HB3 -0.24 -0.05 0.03 -0.04 1.64 1.34 2dk5A8 LEU 65 HG -0.13 0.16 -0.13 -0.04 1.64 1.50 2dk5A8 LEU 65 HD13 -0.34 -0.03 0.00 -0.04 0.93 0.52 2dk5A8 LEU 65 HD23 -0.22 0.00 -0.02 -0.04 0.89 0.61 2dk5A8 ILE 66 H 0.03 0.20 -0.13 -0.55 8.25 7.80 2dk5A8 ILE 66 HA 0.23 0.06 0.73 -0.75 4.18 4.45 2dk5A8 ILE 66 HB 0.21 0.15 0.11 -0.04 1.89 2.33 2dk5A8 ILE 66 HG12 0.12 -0.20 -0.30 -0.04 1.49 1.08 2dk5A8 ILE 66 HG13 0.20 0.06 -0.42 -0.04 1.21 1.02 2dk5A8 ILE 66 HG23 0.28 -0.06 -0.40 -0.04 0.93 0.71 2dk5A8 ILE 66 HD13 0.18 0.06 -0.04 -0.04 0.88 1.04 2dk5A8 LYS 67 H 0.18 0.47 0.24 -0.55 8.42 8.77 2dk5A8 LYS 67 HA 0.09 0.08 0.62 -0.75 4.32 4.35 2dk5A8 LYS 67 HB2 0.12 -0.01 0.07 -0.04 1.87 2.01 2dk5A8 LYS 67 HB3 0.32 0.11 -0.16 -0.04 1.79 2.02 2dk5A8 LYS 67 HG2 0.20 0.06 -0.34 -0.04 1.46 1.34 2dk5A8 LYS 67 HG3 0.09 -0.10 -0.33 -0.04 1.46 1.08 2dk5A8 LYS 67 HD2 0.09 -0.04 -0.10 -0.04 1.69 1.60 2dk5A8 LYS 67 HD3 0.13 0.08 -0.06 -0.04 1.68 1.80 2dk5A8 LYS 67 HE2 0.03 0.53 0.00 -0.04 2.99 3.51 2dk5A8 LYS 67 HE3 0.04 -0.13 -0.20 -0.04 2.99 2.66 2dk5A8 ALA 68 H -0.03 0.17 0.18 -0.55 8.40 8.17 2dk5A8 ALA 68 HA -0.42 0.38 1.05 -0.75 4.34 4.59 2dk5A8 ALA 68 HB3 -0.34 -0.02 0.06 -0.04 1.41 1.07 2dk5A8 VAL 69 H -0.13 0.65 0.17 -0.55 8.24 8.38 2dk5A8 VAL 69 HA -0.03 0.19 0.91 -0.75 4.13 4.44 2dk5A8 VAL 69 HB -0.01 -0.00 0.02 -0.04 2.12 2.09 2dk5A8 VAL 69 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 2dk5A8 VAL 69 HG23 0.01 0.02 -0.34 -0.04 0.95 0.60 2dk5A8 LYS 70 H -0.03 0.24 -0.03 -0.55 8.42 8.06 2dk5A8 LYS 70 HA 0.00 0.01 0.61 -0.75 4.32 4.18 2dk5A8 LYS 70 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 2dk5A8 LYS 70 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.88 2dk5A8 LYS 70 HG2 0.03 -0.05 -0.09 -0.04 1.46 1.31 2dk5A8 LYS 70 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 2dk5A8 LYS 70 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.51 2dk5A8 LYS 70 HD3 0.00 0.03 -0.40 -0.04 1.68 1.27 2dk5A8 LYS 70 HE2 0.03 0.03 -0.22 -0.04 2.99 2.79 2dk5A8 LYS 70 HE3 0.00 0.05 -0.32 -0.04 2.99 2.69 2dk5A8 SER 71 H -0.00 0.22 0.10 -0.55 8.46 8.23 2dk5A8 SER 71 HA -0.01 0.12 0.49 -0.75 4.49 4.33 2dk5A8 SER 71 HB2 -0.01 0.09 -0.02 -0.04 3.95 3.97 2dk5A8 SER 71 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.80 2dk5A8 VAL 72 H -0.01 0.10 0.07 -0.55 8.24 7.85 2dk5A8 VAL 72 HA -0.01 0.02 0.33 -0.75 4.13 3.71 2dk5A8 VAL 72 HB -0.01 0.01 0.14 -0.04 2.12 2.21 2dk5A8 VAL 72 HG13 -0.02 -0.02 0.08 -0.04 0.97 0.97 2dk5A8 VAL 72 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 2dk5A8 ALA 73 H -0.02 0.23 0.25 -0.55 8.40 8.32 2dk5A8 ALA 73 HA -0.05 0.03 0.43 -0.75 4.34 3.99 2dk5A8 ALA 73 HB3 -0.07 0.05 -0.10 -0.04 1.41 1.24 2dk5A8 ALA 74 H -0.07 0.11 0.08 -0.55 8.40 7.98 2dk5A8 ALA 74 HA -0.01 0.03 0.41 -0.75 4.34 4.01 2dk5A8 ALA 74 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 2dk5A8 SER 75 H 0.01 0.13 0.20 -0.55 8.46 8.26 2dk5A8 SER 75 HA 0.03 0.16 0.40 -0.75 4.49 4.31 2dk5A8 SER 75 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 2dk5A8 SER 75 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 2dk5A8 LYS 76 H 0.05 -0.05 -0.56 -0.55 8.42 7.31 2dk5A8 LYS 76 HA 0.08 0.19 0.66 -0.75 4.32 4.50 2dk5A8 LYS 76 HB2 0.08 -0.06 0.09 -0.04 1.87 1.94 2dk5A8 LYS 76 HB3 0.12 -0.00 0.19 -0.04 1.79 2.06 2dk5A8 LYS 76 HG2 0.06 -0.00 0.02 -0.04 1.46 1.49 2dk5A8 LYS 76 HG3 0.06 0.06 -0.01 -0.04 1.46 1.53 2dk5A8 LYS 76 HD2 0.04 -0.07 -0.22 -0.04 1.69 1.39 2dk5A8 LYS 76 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 2dk5A8 LYS 76 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 2dk5A8 LYS 76 HE3 0.03 0.00 -0.03 -0.04 2.99 2.94 2dk5A8 LYS 77 H 0.12 0.52 -0.41 -0.55 8.42 8.11 2dk5A8 LYS 77 HA 0.49 0.03 0.55 -0.75 4.32 4.64 2dk5A8 LYS 77 HB2 0.11 0.20 -0.15 -0.04 1.87 1.99 2dk5A8 LYS 77 HB3 0.41 -0.15 0.05 -0.04 1.79 2.06 2dk5A8 LYS 77 HG2 0.46 0.15 0.05 -0.04 1.46 2.07 2dk5A8 LYS 77 HG3 0.09 -0.12 -0.60 -0.04 1.46 0.80 2dk5A8 LYS 77 HD2 -0.98 -0.05 -0.01 -0.04 1.69 0.62 2dk5A8 LYS 77 HD3 -0.34 -0.02 -0.02 -0.04 1.68 1.25 2dk5A8 LYS 77 HE2 -0.12 -0.22 0.03 -0.04 2.99 2.63 2dk5A8 LYS 77 HE3 -0.14 0.09 -0.09 -0.04 2.99 2.81 2dk5A8 LYS 78 H 0.57 0.09 0.09 -0.55 8.42 8.61 2dk5A8 LYS 78 HA 0.07 0.12 0.54 -0.75 4.32 4.30 2dk5A8 LYS 78 HB2 0.11 0.07 -0.34 -0.04 1.87 1.67 2dk5A8 LYS 78 HB3 0.21 -0.10 0.02 -0.04 1.79 1.88 2dk5A8 LYS 78 HG2 -0.38 0.01 -0.14 -0.04 1.46 0.91 2dk5A8 LYS 78 HG3 -0.10 0.02 0.05 -0.04 1.46 1.40 2dk5A8 LYS 78 HD2 0.10 -0.06 -0.07 -0.04 1.69 1.61 2dk5A8 LYS 78 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 2dk5A8 LYS 78 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2dk5A8 LYS 78 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2dk5A8 VAL 79 H 0.00 0.19 0.01 -0.55 8.24 7.89 2dk5A8 VAL 79 HA 0.24 0.26 0.96 -0.75 4.13 4.85 2dk5A8 VAL 79 HB 0.02 0.25 0.15 -0.04 2.12 2.50 2dk5A8 VAL 79 HG13 0.10 0.06 -0.01 -0.04 0.97 1.08 2dk5A8 VAL 79 HG23 0.08 -0.07 -0.06 -0.04 0.95 0.86 2dk5A8 TYR 80 H 0.26 0.57 0.41 -0.55 8.29 8.98 2dk5A8 TYR 80 HA 0.06 0.39 1.14 -0.75 4.56 5.41 2dk5A8 TYR 80 HB2 0.05 -0.04 0.06 -0.04 3.06 3.09 2dk5A8 TYR 80 HB3 0.05 0.02 -0.00 -0.04 2.98 3.01 2dk5A8 TYR 80 HD2 0.05 0.02 -0.16 -0.04 7.15 7.02 2dk5A8 TYR 80 HE2 0.01 -0.00 -0.16 -0.04 6.85 6.65 2dk5A8 MET 81 H 0.15 0.52 0.32 -0.55 8.47 8.91 2dk5A8 MET 81 HA 0.09 0.16 0.58 -0.75 4.52 4.59 2dk5A8 MET 81 HB2 0.05 0.01 0.05 -0.04 2.15 2.22 2dk5A8 MET 81 HB3 0.06 -0.02 -0.29 -0.04 2.03 1.73 2dk5A8 MET 81 HG2 0.06 -0.08 -0.20 -0.04 2.63 2.37 2dk5A8 MET 81 HG3 0.06 0.30 -0.38 -0.04 2.56 2.50 2dk5A8 MET 81 HE3 0.02 -0.01 -0.19 -0.04 2.10 1.88 2dk5A8 LEU 82 H 0.05 0.16 0.03 -0.55 8.37 8.06 2dk5A8 LEU 82 HA 0.13 0.14 0.49 -0.75 4.35 4.36 2dk5A8 LEU 82 HB2 0.04 0.01 0.11 -0.04 1.64 1.75 2dk5A8 LEU 82 HB3 0.07 -0.11 0.04 -0.04 1.64 1.60 2dk5A8 LEU 82 HG -0.02 -0.03 0.05 -0.04 1.64 1.60 2dk5A8 LEU 82 HD13 -0.01 0.02 0.06 -0.04 0.93 0.96 2dk5A8 LEU 82 HD23 0.02 0.02 0.09 -0.04 0.89 0.99 2dk5A8 TYR 83 H 0.26 0.51 0.16 -0.55 8.29 8.67 2dk5A8 TYR 83 HA 0.05 0.10 0.19 -0.75 4.56 4.15 2dk5A8 TYR 83 HB2 0.07 -0.11 -0.68 -0.04 3.06 2.30 2dk5A8 TYR 83 HB3 0.06 0.09 -0.17 -0.04 2.98 2.92 2dk5A8 TYR 83 HD2 0.03 0.08 -0.09 -0.04 7.15 7.14 2dk5A8 TYR 83 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 2dk5A8 ASN 84 H 0.11 0.04 -0.12 -0.55 8.53 8.01 2dk5A8 ASN 84 HA -0.15 0.09 0.35 -0.75 4.76 4.29 2dk5A8 ASN 84 HB2 0.05 0.00 0.09 -0.04 2.88 2.98 2dk5A8 ASN 84 HB3 0.02 -0.03 -0.05 -0.04 2.79 2.68 2dk5A8 ASN 84 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 2dk5A8 ASN 84 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 2dk5A8 LEU 85 H 0.01 -0.04 -0.60 -0.55 8.37 7.20 2dk5A8 LEU 85 HA -0.02 0.02 0.53 -0.75 4.35 4.12 2dk5A8 LEU 85 HB2 0.02 0.02 0.01 -0.04 1.64 1.65 2dk5A8 LEU 85 HB3 0.01 0.07 -0.11 -0.04 1.64 1.57 2dk5A8 LEU 85 HG 0.00 0.02 0.00 -0.04 1.64 1.63 2dk5A8 LEU 85 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2dk5A8 LEU 85 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2dk5A8 SER 86 H -0.02 0.06 0.16 -0.55 8.46 8.11 2dk5A8 SER 86 HA -0.03 0.20 0.80 -0.75 4.49 4.71 2dk5A8 SER 86 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.90 2dk5A8 SER 86 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 2dk5A8 GLY 87 H -0.01 0.14 0.08 -0.55 8.43 8.10 2dk5A8 GLY 87 HA2 -0.00 0.18 0.84 -0.51 4.01 4.52 2dk5A8 GLY 87 HA3 0.00 0.05 0.27 -0.51 4.01 3.82 2dk5A8 PRO 88 HA -0.00 0.08 0.38 -0.51 4.44 4.38 2dk5A8 PRO 88 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 2dk5A8 PRO 88 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2dk5A8 PRO 88 HG2 -0.00 0.01 -0.15 -0.04 2.03 1.84 2dk5A8 PRO 88 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.02 2dk5A8 PRO 88 HD2 0.00 0.12 0.10 -0.04 3.68 3.86 2dk5A8 PRO 88 HD3 -0.00 0.16 0.10 -0.04 3.65 3.87 2dk5A8 SER 89 H -0.00 0.10 0.09 -0.55 8.46 8.10 2dk5A8 SER 89 HA -0.00 0.12 0.48 -0.75 4.49 4.33 2dk5A8 SER 89 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2dk5A8 SER 89 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2dk5A8 SER 90 H -0.00 0.33 0.18 -0.55 8.46 8.42 2dk5A8 SER 90 HA -0.00 0.12 0.88 -0.75 4.49 4.73 2dk5A8 SER 90 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 2dk5A8 SER 90 HB3 -0.00 -0.01 -0.23 -0.04 3.93 3.64 2dk5A8 GLY 91 H -0.00 0.19 0.02 -0.55 8.43 8.09 2dk5A8 GLY 91 HA2 0.00 0.06 0.15 -0.51 4.01 3.72 2dk5A8 GLY 91 HA3 0.00 0.19 0.46 -0.51 4.01 4.15