============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 40 1.000 27.529 8.032 24.131 -99.200 -91.000 PHE 41 1.000 28.710 1.850 27.674 -99.200 -91.000 TYR 56 0.840 23.815 -3.042 17.975 -99.200 -91.000 PHE 69 1.000 29.137 -3.807 13.855 -99.200 -91.000 PHE 71 1.000 36.947 5.633 11.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8hA20 MET 1 HA -0.00 -0.07 0.16 -0.75 4.52 3.85 2k8hA20 MET 1 HB2 0.00 -0.00 0.11 -0.04 2.15 2.21 2k8hA20 MET 1 HB3 -0.00 -0.00 0.11 -0.04 2.03 2.10 2k8hA20 MET 1 HG2 -0.00 0.00 0.02 -0.04 2.63 2.61 2k8hA20 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.54 2k8hA20 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 2k8hA20 SER 2 H -0.00 0.13 -0.06 -0.55 8.46 7.98 2k8hA20 SER 2 HA -0.00 0.09 0.57 -0.75 4.49 4.40 2k8hA20 SER 2 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2k8hA20 SER 2 HB3 0.00 -0.03 0.09 -0.04 3.93 3.96 2k8hA20 ASN 3 H -0.00 0.28 0.11 -0.55 8.53 8.38 2k8hA20 ASN 3 HA -0.00 0.13 0.68 -0.75 4.76 4.82 2k8hA20 ASN 3 HB2 -0.00 -0.04 -0.25 -0.04 2.88 2.56 2k8hA20 ASN 3 HB3 -0.00 0.06 -0.12 -0.04 2.79 2.69 2k8hA20 ASN 3 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 2k8hA20 ASN 3 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2k8hA20 ASN 4 H -0.00 0.07 0.07 -0.55 8.53 8.12 2k8hA20 ASN 4 HA -0.00 0.22 0.92 -0.75 4.76 5.14 2k8hA20 ASN 4 HB2 -0.00 -0.07 0.13 -0.04 2.88 2.90 2k8hA20 ASN 4 HB3 -0.00 0.08 0.04 -0.04 2.79 2.87 2k8hA20 ASN 4 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.99 2k8hA20 ASN 4 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2k8hA20 GLY 5 H -0.00 0.12 0.17 -0.55 8.43 8.17 2k8hA20 GLY 5 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 2k8hA20 GLY 5 HA3 -0.00 0.23 0.66 -0.51 4.01 4.38 2k8hA20 GLY 6 H -0.00 0.13 0.15 -0.55 8.43 8.16 2k8hA20 GLY 6 HA2 -0.01 0.18 0.89 -0.51 4.01 4.57 2k8hA20 GLY 6 HA3 -0.01 0.04 0.32 -0.51 4.01 3.86 2k8hA20 GLU 7 H -0.01 0.14 0.14 -0.55 8.60 8.33 2k8hA20 GLU 7 HA -0.01 0.26 0.91 -0.75 4.29 4.70 2k8hA20 GLU 7 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 2k8hA20 GLU 7 HB3 -0.01 0.07 -0.07 -0.04 1.99 1.94 2k8hA20 GLU 7 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2k8hA20 GLU 7 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.13 2k8hA20 PRO 8 HA -0.00 0.09 0.45 -0.51 4.44 4.46 2k8hA20 PRO 8 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.27 2k8hA20 PRO 8 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2k8hA20 PRO 8 HG2 -0.00 0.05 0.15 -0.04 2.03 2.19 2k8hA20 PRO 8 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2k8hA20 PRO 8 HD2 -0.01 0.12 0.21 -0.04 3.68 3.97 2k8hA20 PRO 8 HD3 -0.00 0.18 0.19 -0.04 3.65 3.97 2k8hA20 SER 9 H -0.01 0.23 -0.03 -0.55 8.46 8.11 2k8hA20 SER 9 HA -0.01 0.03 0.43 -0.75 4.49 4.19 2k8hA20 SER 9 HB2 -0.00 0.22 -0.11 -0.04 3.95 4.01 2k8hA20 SER 9 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.80 2k8hA20 ASN 10 H -0.01 0.07 0.12 -0.55 8.53 8.17 2k8hA20 ASN 10 HA -0.01 0.23 0.80 -0.75 4.76 5.02 2k8hA20 ASN 10 HB2 -0.02 0.08 0.02 -0.04 2.88 2.92 2k8hA20 ASN 10 HB3 -0.01 -0.04 0.00 -0.04 2.79 2.71 2k8hA20 ASN 10 HD21 -0.03 0.11 -0.38 -0.04 7.03 6.70 2k8hA20 ASN 10 HD22 -0.02 0.19 -0.04 -0.04 7.74 7.82 2k8hA20 ASN 11 H -0.01 -0.08 0.08 -0.55 8.53 7.97 2k8hA20 ASN 11 HA -0.01 -0.09 0.41 -0.75 4.76 4.32 2k8hA20 ASN 11 HB2 -0.01 0.25 -0.05 -0.04 2.88 3.03 2k8hA20 ASN 11 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.78 2k8hA20 ASN 11 HD21 -0.01 0.14 -0.34 -0.04 7.03 6.78 2k8hA20 ASN 11 HD22 -0.00 0.00 -0.17 -0.04 7.74 7.53 2k8hA20 GLY 12 H -0.01 0.03 0.13 -0.55 8.43 8.04 2k8hA20 GLY 12 HA2 -0.03 0.19 0.57 -0.51 4.01 4.23 2k8hA20 GLY 12 HA3 -0.03 0.22 0.25 -0.51 4.01 3.94 2k8hA20 GLY 13 H -0.01 -0.13 -0.08 -0.55 8.43 7.67 2k8hA20 GLY 13 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 2k8hA20 GLY 13 HA3 -0.01 0.26 0.84 -0.51 4.01 4.60 2k8hA20 GLU 14 H 0.00 0.01 0.14 -0.55 8.60 8.21 2k8hA20 GLU 14 HA 0.02 0.19 0.61 -0.75 4.29 4.35 2k8hA20 GLU 14 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2k8hA20 GLU 14 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 2k8hA20 GLU 14 HG2 0.02 0.07 -0.02 -0.04 2.34 2.38 2k8hA20 GLU 14 HG3 0.01 -0.13 -0.02 -0.04 2.34 2.16 2k8hA20 GLY 15 H 0.02 0.16 0.18 -0.55 8.43 8.25 2k8hA20 GLY 15 HA2 0.01 -0.01 0.30 -0.51 4.01 3.81 2k8hA20 GLY 15 HA3 0.01 0.19 0.85 -0.51 4.01 4.54 2k8hA20 ALA 16 H 0.01 0.07 0.10 -0.55 8.40 8.03 2k8hA20 ALA 16 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 2k8hA20 ALA 16 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 2k8hA20 GLU 17 H 0.01 0.05 0.06 -0.55 8.60 8.17 2k8hA20 GLU 17 HA 0.01 0.15 0.74 -0.75 4.29 4.44 2k8hA20 GLU 17 HB2 0.01 -0.10 0.04 -0.04 2.09 2.00 2k8hA20 GLU 17 HB3 0.00 0.11 -0.02 -0.04 1.99 2.04 2k8hA20 GLU 17 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.26 2k8hA20 GLU 17 HG3 0.01 0.25 -0.21 -0.04 2.34 2.34 2k8hA20 GLY 18 H 0.01 0.03 0.08 -0.55 8.43 8.00 2k8hA20 GLY 18 HA2 0.01 0.01 0.42 -0.51 4.01 3.94 2k8hA20 GLY 18 HA3 0.00 0.27 0.87 -0.51 4.01 4.64 2k8hA20 THR 19 H 0.00 0.29 0.20 -0.55 8.28 8.22 2k8hA20 THR 19 HA 0.00 0.05 0.45 -0.75 4.39 4.14 2k8hA20 THR 19 HB 0.00 0.06 -0.10 -0.04 4.32 4.25 2k8hA20 THR 19 HG23 0.00 0.04 0.10 -0.04 1.22 1.32 2k8hA20 CYS 20 H -0.00 0.13 0.02 -0.55 8.50 8.10 2k8hA20 CYS 20 HA 0.00 0.13 0.44 -0.75 4.58 4.39 2k8hA20 CYS 20 HB2 0.00 0.24 0.03 -0.04 2.97 3.21 2k8hA20 CYS 20 HB3 -0.00 -0.18 -0.04 -0.04 2.97 2.70 2k8hA20 LYS 21 H -0.00 0.07 0.09 -0.55 8.42 8.03 2k8hA20 LYS 21 HA -0.00 -0.02 0.43 -0.75 4.32 3.98 2k8hA20 LYS 21 HB2 -0.00 -0.11 -0.16 -0.04 1.87 1.56 2k8hA20 LYS 21 HB3 -0.00 0.21 0.32 -0.04 1.79 2.27 2k8hA20 LYS 21 HG2 -0.00 0.04 -0.05 -0.04 1.46 1.41 2k8hA20 LYS 21 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 2k8hA20 LYS 21 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2k8hA20 LYS 21 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2k8hA20 LYS 21 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2k8hA20 LYS 21 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2k8hA20 GLU 22 H -0.00 0.06 0.15 -0.55 8.60 8.26 2k8hA20 GLU 22 HA -0.00 0.09 0.41 -0.75 4.29 4.04 2k8hA20 GLU 22 HB2 -0.00 -0.00 -0.60 -0.04 2.09 1.44 2k8hA20 GLU 22 HB3 -0.00 -0.03 -0.13 -0.04 1.99 1.79 2k8hA20 GLU 22 HG2 -0.00 -0.04 0.19 -0.04 2.34 2.44 2k8hA20 GLU 22 HG3 -0.00 0.13 0.11 -0.04 2.34 2.54 2k8hA20 GLU 23 H -0.00 -0.00 0.17 -0.55 8.60 8.22 2k8hA20 GLU 23 HA -0.00 0.26 0.89 -0.75 4.29 4.68 2k8hA20 GLU 23 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.03 2k8hA20 GLU 23 HB3 -0.00 0.00 0.19 -0.04 1.99 2.14 2k8hA20 GLU 23 HG2 -0.00 -0.06 -0.39 -0.04 2.34 1.84 2k8hA20 GLU 23 HG3 0.00 0.03 -0.04 -0.04 2.34 2.28 2k8hA20 THR 24 H -0.00 0.23 0.20 -0.55 8.28 8.16 2k8hA20 THR 24 HA -0.00 0.15 0.95 -0.75 4.39 4.73 2k8hA20 THR 24 HB -0.00 0.05 -0.06 -0.04 4.32 4.27 2k8hA20 THR 24 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 2k8hA20 ALA 25 H -0.00 0.20 0.24 -0.55 8.40 8.30 2k8hA20 ALA 25 HA 0.00 0.17 0.55 -0.75 4.34 4.31 2k8hA20 ALA 25 HB3 -0.00 0.02 -0.12 -0.04 1.41 1.26 2k8hA20 LEU 26 H 0.00 0.28 0.15 -0.55 8.37 8.26 2k8hA20 LEU 26 HA 0.00 0.08 0.89 -0.75 4.35 4.57 2k8hA20 LEU 26 HB2 0.01 0.03 0.05 -0.04 1.64 1.68 2k8hA20 LEU 26 HB3 0.01 0.04 -0.12 -0.04 1.64 1.54 2k8hA20 LEU 26 HG 0.01 0.04 -0.33 -0.04 1.64 1.31 2k8hA20 LEU 26 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2k8hA20 LEU 26 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 2k8hA20 VAL 27 H 0.01 0.55 0.15 -0.55 8.24 8.39 2k8hA20 VAL 27 HA -0.00 0.09 0.94 -0.75 4.13 4.40 2k8hA20 VAL 27 HB -0.01 -0.10 0.03 -0.04 2.12 1.99 2k8hA20 VAL 27 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.78 2k8hA20 VAL 27 HG23 -0.02 -0.02 -0.28 -0.04 0.95 0.59 2k8hA20 ALA 28 H -0.00 0.13 0.37 -0.55 8.40 8.35 2k8hA20 ALA 28 HA 0.05 0.08 0.91 -0.75 4.34 4.62 2k8hA20 ALA 28 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 2k8hA20 VAL 29 H 0.09 0.60 0.41 -0.55 8.24 8.78 2k8hA20 VAL 29 HA -0.00 0.48 1.04 -0.75 4.13 4.89 2k8hA20 VAL 29 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 2k8hA20 VAL 29 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 2k8hA20 VAL 29 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.69 2k8hA20 LYS 30 H 0.03 0.60 0.28 -0.55 8.42 8.78 2k8hA20 LYS 30 HA 0.16 0.25 1.08 -0.75 4.32 5.07 2k8hA20 LYS 30 HB2 0.09 -0.00 -0.16 -0.04 1.87 1.76 2k8hA20 LYS 30 HB3 0.06 -0.03 0.07 -0.04 1.79 1.84 2k8hA20 LYS 30 HG2 0.12 -0.02 -0.38 -0.04 1.46 1.14 2k8hA20 LYS 30 HG3 0.23 -0.00 -0.21 -0.04 1.46 1.44 2k8hA20 LYS 30 HD2 0.11 0.01 -0.13 -0.04 1.69 1.65 2k8hA20 LYS 30 HD3 0.03 0.00 -0.11 -0.04 1.68 1.56 2k8hA20 LYS 30 HE2 0.06 -0.05 -0.09 -0.04 2.99 2.86 2k8hA20 LYS 30 HE3 0.07 0.01 -0.14 -0.04 2.99 2.89 2k8hA20 VAL 31 H 0.14 0.63 0.30 -0.55 8.24 8.75 2k8hA20 VAL 31 HA 0.12 0.26 0.98 -0.75 4.13 4.74 2k8hA20 VAL 31 HB 0.13 -0.08 0.05 -0.04 2.12 2.18 2k8hA20 VAL 31 HG13 0.24 -0.01 0.17 -0.04 0.97 1.33 2k8hA20 VAL 31 HG23 0.09 0.02 -0.09 -0.04 0.95 0.93 2k8hA20 VAL 32 H 0.07 0.51 0.38 -0.55 8.24 8.65 2k8hA20 VAL 32 HA 0.07 0.22 1.00 -0.75 4.13 4.67 2k8hA20 VAL 32 HB 0.04 0.07 0.01 -0.04 2.12 2.20 2k8hA20 VAL 32 HG13 0.07 0.02 -0.23 -0.04 0.97 0.79 2k8hA20 VAL 32 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 2k8hA20 ASN 33 H 0.03 0.29 0.06 -0.55 8.53 8.37 2k8hA20 ASN 33 HA -0.06 0.25 1.03 -0.75 4.76 5.23 2k8hA20 ASN 33 HB2 0.05 0.11 0.11 -0.04 2.88 3.11 2k8hA20 ASN 33 HB3 0.00 -0.16 0.14 -0.04 2.79 2.73 2k8hA20 ASN 33 HD21 0.04 -0.07 0.03 -0.04 7.03 6.99 2k8hA20 ASN 33 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.58 2k8hA20 ALA 34 H -0.04 0.32 0.21 -0.55 8.40 8.34 2k8hA20 ALA 34 HA -0.01 0.11 0.38 -0.75 4.34 4.07 2k8hA20 ALA 34 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2k8hA20 ASP 35 H 0.00 -0.02 -0.34 -0.55 8.40 7.50 2k8hA20 ASP 35 HA 0.01 0.18 0.59 -0.75 4.63 4.66 2k8hA20 ASP 35 HB2 0.03 -0.08 0.04 -0.04 2.71 2.65 2k8hA20 ASP 35 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 2k8hA20 GLY 36 H 0.02 0.13 -0.34 -0.55 8.43 7.70 2k8hA20 GLY 36 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 2k8hA20 GLY 36 HA3 0.03 0.22 0.85 -0.51 4.01 4.59 2k8hA20 ALA 37 H 0.05 0.05 -0.16 -0.55 8.40 7.79 2k8hA20 ALA 37 HA 0.05 0.05 0.41 -0.75 4.34 4.10 2k8hA20 ALA 37 HB3 0.10 0.01 0.07 -0.04 1.41 1.54 2k8hA20 GLU 38 H 0.06 0.21 0.33 -0.55 8.60 8.66 2k8hA20 GLU 38 HA 0.15 0.23 0.83 -0.75 4.29 4.75 2k8hA20 GLU 38 HB2 0.10 0.05 0.11 -0.04 2.09 2.31 2k8hA20 GLU 38 HB3 0.08 -0.10 -0.02 -0.04 1.99 1.90 2k8hA20 GLU 38 HG2 0.06 -0.01 0.11 -0.04 2.34 2.46 2k8hA20 GLU 38 HG3 0.10 -0.06 -0.17 -0.04 2.34 2.16 2k8hA20 MET 39 H 0.12 0.56 0.33 -0.55 8.47 8.94 2k8hA20 MET 39 HA -0.19 0.07 0.63 -0.75 4.52 4.28 2k8hA20 MET 39 HB2 -0.07 0.03 0.07 -0.04 2.15 2.14 2k8hA20 MET 39 HB3 0.00 0.12 -0.15 -0.04 2.03 1.96 2k8hA20 MET 39 HG2 0.23 -0.01 -0.07 -0.04 2.63 2.73 2k8hA20 MET 39 HG3 0.16 -0.06 -0.09 -0.04 2.56 2.53 2k8hA20 MET 39 HE3 0.22 -0.01 -0.13 -0.04 2.10 2.14 2k8hA20 PHE 40 H -0.83 0.20 0.22 -0.55 8.34 7.37 2k8hA20 PHE 40 HA 0.04 0.37 1.24 -0.75 4.62 5.52 2k8hA20 PHE 40 HB2 -0.04 0.01 -0.03 -0.04 3.15 3.05 2k8hA20 PHE 40 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.93 2k8hA20 PHE 40 HD2 -0.11 -0.01 -0.18 -0.04 7.28 6.94 2k8hA20 PHE 40 HE2 -0.10 0.01 -0.01 -0.04 7.38 7.23 2k8hA20 PHE 40 HZ -0.08 0.01 0.00 -0.04 7.32 7.22 2k8hA20 PHE 41 H 0.24 0.61 0.36 -0.55 8.34 8.99 2k8hA20 PHE 41 HA 0.13 0.09 0.63 -0.75 4.62 4.71 2k8hA20 PHE 41 HB2 0.03 -0.03 -0.20 -0.04 3.15 2.91 2k8hA20 PHE 41 HB3 0.03 0.01 -0.12 -0.04 3.06 2.93 2k8hA20 PHE 41 HD2 -0.01 -0.07 -0.04 -0.04 7.28 7.12 2k8hA20 PHE 41 HE2 -0.04 -0.01 0.02 -0.04 7.38 7.31 2k8hA20 PHE 41 HZ -0.04 -0.01 0.02 -0.04 7.32 7.25 2k8hA20 ARG 42 H 0.32 0.19 0.15 -0.55 8.46 8.56 2k8hA20 ARG 42 HA 0.10 0.10 0.79 -0.75 4.34 4.58 2k8hA20 ARG 42 HB2 0.12 0.01 0.14 -0.04 1.90 2.12 2k8hA20 ARG 42 HB3 0.08 0.01 -0.02 -0.04 1.80 1.82 2k8hA20 ARG 42 HG2 0.04 -0.02 -0.20 -0.04 1.67 1.45 2k8hA20 ARG 42 HG3 0.05 0.01 -0.06 -0.04 1.67 1.63 2k8hA20 ARG 42 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 2k8hA20 ARG 42 HD3 0.03 -0.03 -0.12 -0.04 3.22 3.06 2k8hA20 ILE 43 H 0.05 0.65 0.35 -0.55 8.25 8.76 2k8hA20 ILE 43 HA 0.02 0.13 0.82 -0.75 4.18 4.41 2k8hA20 ILE 43 HB 0.01 -0.06 0.04 -0.04 1.89 1.83 2k8hA20 ILE 43 HG12 0.08 -0.13 -0.84 -0.04 1.49 0.56 2k8hA20 ILE 43 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 2k8hA20 ILE 43 HG23 -0.02 0.03 0.13 -0.04 0.93 1.03 2k8hA20 ILE 43 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.81 2k8hA20 LYS 44 H 0.00 0.18 0.17 -0.55 8.42 8.22 2k8hA20 LYS 44 HA 0.00 0.14 0.64 -0.75 4.32 4.35 2k8hA20 LYS 44 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 2k8hA20 LYS 44 HB3 -0.01 -0.12 0.13 -0.04 1.79 1.75 2k8hA20 LYS 44 HG2 0.00 -0.00 0.13 -0.04 1.46 1.55 2k8hA20 LYS 44 HG3 -0.00 0.04 0.11 -0.04 1.46 1.57 2k8hA20 LYS 44 HD2 -0.00 -0.07 0.20 -0.04 1.69 1.78 2k8hA20 LYS 44 HD3 -0.00 0.01 0.05 -0.04 1.68 1.69 2k8hA20 LYS 44 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 2k8hA20 LYS 44 HE3 -0.00 0.04 0.04 -0.04 2.99 3.03 2k8hA20 SER 45 H -0.00 0.23 0.11 -0.55 8.46 8.24 2k8hA20 SER 45 HA -0.02 0.07 0.35 -0.75 4.49 4.14 2k8hA20 SER 45 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2k8hA20 SER 45 HB3 -0.01 0.07 -0.09 -0.04 3.93 3.86 2k8hA20 ARG 46 H -0.01 0.04 -0.31 -0.55 8.46 7.63 2k8hA20 ARG 46 HA -0.01 0.11 0.37 -0.75 4.34 4.06 2k8hA20 ARG 46 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 2k8hA20 ARG 46 HB3 -0.01 0.04 0.06 -0.04 1.80 1.85 2k8hA20 ARG 46 HG2 -0.01 -0.09 0.07 -0.04 1.67 1.61 2k8hA20 ARG 46 HG3 -0.01 0.05 0.07 -0.04 1.67 1.75 2k8hA20 ARG 46 HD2 -0.01 0.03 0.05 -0.04 3.22 3.26 2k8hA20 ARG 46 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.18 2k8hA20 THR 47 H -0.01 0.43 -0.70 -0.55 8.28 7.45 2k8hA20 THR 47 HA -0.02 -0.02 0.54 -0.75 4.39 4.13 2k8hA20 THR 47 HB -0.02 -0.04 0.12 -0.04 4.32 4.33 2k8hA20 THR 47 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 2k8hA20 ALA 48 H -0.03 0.10 0.06 -0.55 8.40 7.99 2k8hA20 ALA 48 HA -0.02 0.25 0.93 -0.75 4.34 4.74 2k8hA20 ALA 48 HB3 -0.02 0.06 -0.04 -0.04 1.41 1.37 2k8hA20 LEU 49 H -0.05 0.23 0.13 -0.55 8.37 8.14 2k8hA20 LEU 49 HA -0.10 0.12 0.32 -0.75 4.35 3.93 2k8hA20 LEU 49 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 2k8hA20 LEU 49 HB3 -0.09 -0.07 -0.37 -0.04 1.64 1.07 2k8hA20 LEU 49 HG -0.07 0.13 0.07 -0.04 1.64 1.73 2k8hA20 LEU 49 HD13 -0.24 -0.01 0.04 -0.04 0.93 0.68 2k8hA20 LEU 49 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 2k8hA20 LYS 50 H -0.06 -0.00 -0.52 -0.55 8.42 7.28 2k8hA20 LYS 50 HA -0.08 0.12 0.34 -0.75 4.32 3.94 2k8hA20 LYS 50 HB2 -0.04 -0.01 -0.04 -0.04 1.87 1.74 2k8hA20 LYS 50 HB3 -0.04 0.11 -0.04 -0.04 1.79 1.78 2k8hA20 LYS 50 HG2 -0.04 -0.20 0.01 -0.04 1.46 1.20 2k8hA20 LYS 50 HG3 -0.03 0.15 0.04 -0.04 1.46 1.58 2k8hA20 LYS 50 HD2 -0.04 0.05 -0.01 -0.04 1.69 1.65 2k8hA20 LYS 50 HD3 -0.03 -0.19 0.06 -0.04 1.68 1.48 2k8hA20 LYS 50 HE2 -0.02 0.05 0.03 -0.04 2.99 3.00 2k8hA20 LYS 50 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 2k8hA20 LYS 51 H -0.05 0.18 -0.29 -0.55 8.42 7.71 2k8hA20 LYS 51 HA -0.04 0.08 0.43 -0.75 4.32 4.04 2k8hA20 LYS 51 HB2 -0.04 0.05 0.05 -0.04 1.87 1.89 2k8hA20 LYS 51 HB3 -0.05 0.05 -0.08 -0.04 1.79 1.66 2k8hA20 LYS 51 HG2 -0.05 -0.00 0.03 -0.04 1.46 1.40 2k8hA20 LYS 51 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.34 2k8hA20 LYS 51 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2k8hA20 LYS 51 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 2k8hA20 LYS 51 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 2k8hA20 LYS 51 HE3 -0.07 0.00 -0.01 -0.04 2.99 2.87 2k8hA20 LEU 52 H -0.06 0.42 -0.32 -0.55 8.37 7.86 2k8hA20 LEU 52 HA 0.01 0.10 0.39 -0.75 4.35 4.10 2k8hA20 LEU 52 HB2 -0.10 -0.03 0.09 -0.04 1.64 1.56 2k8hA20 LEU 52 HB3 -0.09 0.02 -0.09 -0.04 1.64 1.44 2k8hA20 LEU 52 HG 0.01 -0.04 -0.13 -0.04 1.64 1.44 2k8hA20 LEU 52 HD13 0.12 0.01 -0.06 -0.04 0.93 0.96 2k8hA20 LEU 52 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 2k8hA20 ILE 53 H -0.21 0.60 -0.04 -0.55 8.25 8.05 2k8hA20 ILE 53 HA -0.22 0.07 0.46 -0.75 4.18 3.73 2k8hA20 ILE 53 HB -0.89 -0.01 0.09 -0.04 1.89 1.04 2k8hA20 ILE 53 HG12 -0.02 0.01 -0.17 -0.04 1.49 1.27 2k8hA20 ILE 53 HG13 0.05 -0.02 0.07 -0.04 1.21 1.27 2k8hA20 ILE 53 HG23 -0.16 -0.01 0.05 -0.04 0.93 0.76 2k8hA20 ILE 53 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 2k8hA20 ASP 54 H -0.06 0.36 -0.32 -0.55 8.40 7.84 2k8hA20 ASP 54 HA 0.01 0.05 0.48 -0.75 4.63 4.42 2k8hA20 ASP 54 HB2 -0.02 0.07 0.12 -0.04 2.71 2.83 2k8hA20 ASP 54 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.75 2k8hA20 THR 55 H 0.00 0.53 -0.22 -0.55 8.28 8.04 2k8hA20 THR 55 HA -0.00 0.05 0.47 -0.75 4.39 4.15 2k8hA20 THR 55 HB 0.01 0.08 0.15 -0.04 4.32 4.52 2k8hA20 THR 55 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 2k8hA20 TYR 56 H 0.16 0.45 -0.22 -0.55 8.29 8.12 2k8hA20 TYR 56 HA 0.04 0.06 0.43 -0.75 4.56 4.34 2k8hA20 TYR 56 HB2 0.08 0.19 0.14 -0.04 3.06 3.42 2k8hA20 TYR 56 HB3 0.16 -0.02 0.07 -0.04 2.98 3.14 2k8hA20 TYR 56 HD2 0.10 0.01 -0.21 -0.04 7.15 7.01 2k8hA20 TYR 56 HE2 0.05 0.01 -0.12 -0.04 6.85 6.75 2k8hA20 CYS 57 H 0.21 0.46 -0.19 -0.55 8.50 8.44 2k8hA20 CYS 57 HA 0.20 0.01 0.39 -0.75 4.58 4.43 2k8hA20 CYS 57 HB2 0.10 0.07 0.16 -0.04 2.97 3.25 2k8hA20 CYS 57 HB3 0.09 0.20 -0.15 -0.04 2.97 3.07 2k8hA20 LYS 58 H 0.06 0.41 -0.26 -0.55 8.42 8.08 2k8hA20 LYS 58 HA 0.02 0.02 0.36 -0.75 4.32 3.97 2k8hA20 LYS 58 HB2 0.02 0.08 0.15 -0.04 1.87 2.07 2k8hA20 LYS 58 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 2k8hA20 LYS 58 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 2k8hA20 LYS 58 HG3 0.00 -0.06 -0.01 -0.04 1.46 1.36 2k8hA20 LYS 58 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2k8hA20 LYS 58 HD3 -0.01 0.03 -0.16 -0.04 1.68 1.49 2k8hA20 LYS 58 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2k8hA20 LYS 58 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2k8hA20 LYS 59 H 0.00 0.44 -0.32 -0.55 8.42 7.99 2k8hA20 LYS 59 HA -0.03 0.01 0.41 -0.75 4.32 3.95 2k8hA20 LYS 59 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 2k8hA20 LYS 59 HB3 -0.13 0.04 0.17 -0.04 1.79 1.82 2k8hA20 LYS 59 HG2 -0.12 -0.01 -0.16 -0.04 1.46 1.13 2k8hA20 LYS 59 HG3 -0.06 -0.03 0.03 -0.04 1.46 1.36 2k8hA20 LYS 59 HD2 -0.07 -0.00 -0.01 -0.04 1.69 1.56 2k8hA20 LYS 59 HD3 -0.13 -0.03 -0.04 -0.04 1.68 1.44 2k8hA20 LYS 59 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2k8hA20 LYS 59 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2k8hA20 GLN 60 H -0.01 0.53 -0.18 -0.55 8.47 8.26 2k8hA20 GLN 60 HA -0.03 0.00 0.38 -0.75 4.36 3.96 2k8hA20 GLN 60 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 2k8hA20 GLN 60 HB3 0.09 0.05 0.08 -0.04 2.02 2.19 2k8hA20 GLN 60 HG2 0.05 -0.01 -0.07 -0.04 2.40 2.33 2k8hA20 GLN 60 HG3 0.03 -0.03 0.07 -0.04 2.39 2.43 2k8hA20 GLN 60 HE21 0.12 0.01 -0.01 -0.04 6.97 7.04 2k8hA20 GLN 60 HE22 0.17 -0.05 -0.03 -0.04 7.69 7.74 2k8hA20 GLY 61 H 0.02 0.22 -0.81 -0.55 8.43 7.30 2k8hA20 GLY 61 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 2k8hA20 GLY 61 HA3 0.01 0.06 0.58 -0.51 4.01 4.14 2k8hA20 ILE 62 H 0.04 0.53 0.02 -0.55 8.25 8.29 2k8hA20 ILE 62 HA 0.03 0.10 0.88 -0.75 4.18 4.44 2k8hA20 ILE 62 HB 0.06 0.01 -0.04 -0.04 1.89 1.88 2k8hA20 ILE 62 HG12 0.04 0.03 -0.53 -0.04 1.49 0.99 2k8hA20 ILE 62 HG13 0.04 -0.06 -0.13 -0.04 1.21 1.02 2k8hA20 ILE 62 HG23 0.03 -0.06 -0.01 -0.04 0.93 0.85 2k8hA20 ILE 62 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 2k8hA20 SER 63 H 0.03 0.10 0.07 -0.55 8.46 8.11 2k8hA20 SER 63 HA 0.03 0.11 0.28 -0.75 4.49 4.16 2k8hA20 SER 63 HB2 0.02 0.03 0.08 -0.04 3.95 4.05 2k8hA20 SER 63 HB3 0.03 -0.03 -0.06 -0.04 3.93 3.82 2k8hA20 ARG 64 H 0.04 0.15 0.05 -0.55 8.46 8.15 2k8hA20 ARG 64 HA 0.09 0.18 0.61 -0.75 4.34 4.45 2k8hA20 ARG 64 HB2 0.04 0.01 0.11 -0.04 1.90 2.03 2k8hA20 ARG 64 HB3 0.04 0.01 0.22 -0.04 1.80 2.02 2k8hA20 ARG 64 HG2 0.07 -0.01 0.09 -0.04 1.67 1.79 2k8hA20 ARG 64 HG3 0.08 0.07 0.01 -0.04 1.67 1.80 2k8hA20 ARG 64 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2k8hA20 ARG 64 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 2k8hA20 ASN 65 H 0.05 0.44 -0.71 -0.55 8.53 7.76 2k8hA20 ASN 65 HA 0.04 0.17 0.62 -0.75 4.76 4.83 2k8hA20 ASN 65 HB2 0.02 -0.03 -0.06 -0.04 2.88 2.77 2k8hA20 ASN 65 HB3 0.02 0.02 0.15 -0.04 2.79 2.93 2k8hA20 ASN 65 HD21 0.03 -0.17 -0.42 -0.04 7.03 6.43 2k8hA20 ASN 65 HD22 0.02 0.04 -0.17 -0.04 7.74 7.59 2k8hA20 SER 66 H 0.04 0.13 -0.01 -0.55 8.46 8.08 2k8hA20 SER 66 HA 0.00 0.11 0.52 -0.75 4.49 4.37 2k8hA20 SER 66 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 2k8hA20 SER 66 HB3 0.02 -0.01 -0.33 -0.04 3.93 3.58 2k8hA20 VAL 67 H 0.01 0.09 -0.03 -0.55 8.24 7.76 2k8hA20 VAL 67 HA -0.17 0.17 0.53 -0.75 4.13 3.91 2k8hA20 VAL 67 HB -0.66 -0.02 -0.14 -0.04 2.12 1.26 2k8hA20 VAL 67 HG13 -0.12 0.04 -0.13 -0.04 0.97 0.72 2k8hA20 VAL 67 HG23 0.18 0.01 -0.06 -0.04 0.95 1.04 2k8hA20 ARG 68 H -0.19 0.61 0.16 -0.55 8.46 8.50 2k8hA20 ARG 68 HA 0.00 0.13 0.80 -0.75 4.34 4.52 2k8hA20 ARG 68 HB2 -0.03 0.00 -0.01 -0.04 1.90 1.82 2k8hA20 ARG 68 HB3 -0.07 0.03 0.17 -0.04 1.80 1.89 2k8hA20 ARG 68 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.46 2k8hA20 ARG 68 HG3 0.02 0.02 -0.28 -0.04 1.67 1.39 2k8hA20 ARG 68 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 2k8hA20 ARG 68 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 2k8hA20 PHE 69 H 0.25 0.20 0.05 -0.55 8.34 8.29 2k8hA20 PHE 69 HA -0.02 0.24 0.44 -0.75 4.62 4.53 2k8hA20 PHE 69 HB2 -0.01 0.06 0.16 -0.04 3.15 3.32 2k8hA20 PHE 69 HB3 -0.01 -0.02 -0.06 -0.04 3.06 2.93 2k8hA20 PHE 69 HD2 -0.04 0.04 -0.11 -0.04 7.28 7.13 2k8hA20 PHE 69 HE2 -0.15 0.04 -0.07 -0.04 7.38 7.16 2k8hA20 PHE 69 HZ -0.19 0.03 -0.07 -0.04 7.32 7.05 2k8hA20 LEU 70 H 0.06 0.56 0.32 -0.55 8.37 8.76 2k8hA20 LEU 70 HA 0.11 0.32 0.85 -0.75 4.35 4.88 2k8hA20 LEU 70 HB2 0.04 -0.19 -0.28 -0.04 1.64 1.17 2k8hA20 LEU 70 HB3 0.04 0.01 -0.23 -0.04 1.64 1.41 2k8hA20 LEU 70 HG -0.00 0.29 0.11 -0.04 1.64 2.00 2k8hA20 LEU 70 HD13 0.02 -0.08 0.01 -0.04 0.93 0.85 2k8hA20 LEU 70 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2k8hA20 PHE 71 H 0.16 0.43 0.09 -0.55 8.34 8.46 2k8hA20 PHE 71 HA 0.03 0.18 1.04 -0.75 4.62 5.11 2k8hA20 PHE 71 HB2 0.03 0.22 0.14 -0.04 3.15 3.50 2k8hA20 PHE 71 HB3 0.02 0.02 0.24 -0.04 3.06 3.30 2k8hA20 PHE 71 HD2 0.02 -0.03 0.05 -0.04 7.28 7.28 2k8hA20 PHE 71 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 2k8hA20 PHE 71 HZ 0.01 0.04 -0.02 -0.04 7.32 7.30 2k8hA20 ASP 72 H 0.05 0.22 0.06 -0.55 8.40 8.19 2k8hA20 ASP 72 HA -0.11 0.05 0.29 -0.75 4.63 4.11 2k8hA20 ASP 72 HB2 -0.93 -0.05 -0.27 -0.04 2.71 1.42 2k8hA20 ASP 72 HB3 -0.51 0.13 0.18 -0.04 2.70 2.46 2k8hA20 GLY 73 H -0.05 -0.06 -0.51 -0.55 8.43 7.27 2k8hA20 GLY 73 HA2 -0.03 -0.03 0.17 -0.51 4.01 3.61 2k8hA20 GLY 73 HA3 -0.07 0.29 0.75 -0.51 4.01 4.47 2k8hA20 THR 74 H -0.04 0.03 -0.42 -0.55 8.28 7.30 2k8hA20 THR 74 HA 0.01 0.21 0.80 -0.75 4.39 4.66 2k8hA20 THR 74 HB 0.12 -0.14 0.27 -0.04 4.32 4.53 2k8hA20 THR 74 HG23 0.06 0.00 -0.13 -0.04 1.22 1.11 2k8hA20 PRO 75 HA 0.07 0.10 0.38 -0.51 4.44 4.48 2k8hA20 PRO 75 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 2k8hA20 PRO 75 HB3 0.02 0.01 -0.04 -0.04 2.02 1.97 2k8hA20 PRO 75 HG2 0.02 0.02 0.14 -0.04 2.03 2.16 2k8hA20 PRO 75 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2k8hA20 PRO 75 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 2k8hA20 PRO 75 HD3 0.01 0.13 -0.37 -0.04 3.65 3.37 2k8hA20 ILE 76 H 0.10 0.61 0.54 -0.55 8.25 8.95 2k8hA20 ILE 76 HA 0.05 0.09 0.77 -0.75 4.18 4.34 2k8hA20 ILE 76 HB 0.07 0.02 0.01 -0.04 1.89 1.95 2k8hA20 ILE 76 HG12 0.05 -0.08 -0.95 -0.04 1.49 0.47 2k8hA20 ILE 76 HG13 0.05 0.00 -0.16 -0.04 1.21 1.06 2k8hA20 ILE 76 HG23 0.03 -0.06 -0.06 -0.04 0.93 0.80 2k8hA20 ILE 76 HD13 0.03 0.00 0.07 -0.04 0.88 0.95 2k8hA20 ASP 77 H 0.04 0.20 0.10 -0.55 8.40 8.19 2k8hA20 ASP 77 HA 0.00 0.19 1.03 -0.75 4.63 5.10 2k8hA20 ASP 77 HB2 0.04 0.02 0.24 -0.04 2.71 2.97 2k8hA20 ASP 77 HB3 0.01 0.01 0.12 -0.04 2.70 2.80 2k8hA20 GLU 78 H -0.03 0.38 0.09 -0.55 8.60 8.48 2k8hA20 GLU 78 HA -0.04 0.11 0.37 -0.75 4.29 3.98 2k8hA20 GLU 78 HB2 0.00 0.02 -0.35 -0.04 2.09 1.71 2k8hA20 GLU 78 HB3 -0.01 -0.29 0.09 -0.04 1.99 1.74 2k8hA20 GLU 78 HG2 -0.01 -0.05 0.14 -0.04 2.34 2.38 2k8hA20 GLU 78 HG3 -0.01 0.15 0.35 -0.04 2.34 2.79 2k8hA20 THR 79 H -0.02 0.29 0.12 -0.55 8.28 8.12 2k8hA20 THR 79 HA -0.03 0.19 0.93 -0.75 4.39 4.72 2k8hA20 THR 79 HB -0.04 -0.37 0.07 -0.04 4.32 3.94 2k8hA20 THR 79 HG23 -0.02 0.09 -0.03 -0.04 1.22 1.22 2k8hA20 LYS 80 H -0.01 -0.09 -0.20 -0.55 8.42 7.57 2k8hA20 LYS 80 HA -0.00 0.21 0.87 -0.75 4.32 4.64 2k8hA20 LYS 80 HB2 -0.01 -0.13 -0.07 -0.04 1.87 1.62 2k8hA20 LYS 80 HB3 0.00 0.12 0.01 -0.04 1.79 1.88 2k8hA20 LYS 80 HG2 -0.00 0.07 -0.06 -0.04 1.46 1.43 2k8hA20 LYS 80 HG3 -0.00 0.00 0.09 -0.04 1.46 1.51 2k8hA20 LYS 80 HD2 -0.01 0.07 0.06 -0.04 1.69 1.78 2k8hA20 LYS 80 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2k8hA20 LYS 80 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2k8hA20 LYS 80 HE3 -0.00 0.14 -0.04 -0.04 2.99 3.05 2k8hA20 THR 81 H 0.00 -0.12 0.07 -0.55 8.28 7.68 2k8hA20 THR 81 HA 0.02 0.25 0.42 -0.75 4.39 4.33 2k8hA20 THR 81 HB 0.03 0.04 -0.03 -0.04 4.32 4.33 2k8hA20 THR 81 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 2k8hA20 PRO 82 HA 0.09 0.20 0.40 -0.51 4.44 4.62 2k8hA20 PRO 82 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.19 2k8hA20 PRO 82 HB3 0.07 0.13 0.08 -0.04 2.02 2.26 2k8hA20 PRO 82 HG2 -0.02 -0.06 0.04 -0.04 2.03 1.95 2k8hA20 PRO 82 HG3 0.00 0.14 0.09 -0.04 2.03 2.23 2k8hA20 PRO 82 HD2 0.00 -0.34 -0.04 -0.04 3.68 3.26 2k8hA20 PRO 82 HD3 0.03 0.17 0.06 -0.04 3.65 3.87 2k8hA20 GLU 83 H -0.00 0.05 -0.58 -0.55 8.60 7.52 2k8hA20 GLU 83 HA -0.03 0.07 0.48 -0.75 4.29 4.05 2k8hA20 GLU 83 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 2k8hA20 GLU 83 HB3 -0.02 -0.09 -0.18 -0.04 1.99 1.67 2k8hA20 GLU 83 HG2 -0.01 0.36 -0.02 -0.04 2.34 2.63 2k8hA20 GLU 83 HG3 -0.00 0.08 -0.09 -0.04 2.34 2.28 2k8hA20 GLU 84 H 0.01 0.36 -0.36 -0.55 8.60 8.06 2k8hA20 GLU 84 HA 0.01 0.05 0.48 -0.75 4.29 4.08 2k8hA20 GLU 84 HB2 0.01 -0.14 0.04 -0.04 2.09 1.96 2k8hA20 GLU 84 HB3 0.01 0.15 0.15 -0.04 1.99 2.26 2k8hA20 GLU 84 HG2 0.01 0.18 -0.21 -0.04 2.34 2.28 2k8hA20 GLU 84 HG3 0.02 0.19 -0.02 -0.04 2.34 2.50 2k8hA20 LEU 85 H 0.04 0.13 -0.42 -0.55 8.37 7.57 2k8hA20 LEU 85 HA 0.04 0.11 0.55 -0.75 4.35 4.30 2k8hA20 LEU 85 HB2 0.06 0.09 0.04 -0.04 1.64 1.78 2k8hA20 LEU 85 HB3 0.11 -0.07 0.05 -0.04 1.64 1.69 2k8hA20 LEU 85 HG 0.06 0.01 0.01 -0.04 1.64 1.68 2k8hA20 LEU 85 HD13 0.03 0.00 -0.07 -0.04 0.93 0.86 2k8hA20 LEU 85 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.85 2k8hA20 GLY 86 H 0.05 0.18 -0.28 -0.55 8.43 7.84 2k8hA20 GLY 86 HA2 0.14 0.15 0.64 -0.51 4.01 4.43 2k8hA20 GLY 86 HA3 0.04 -0.04 0.28 -0.51 4.01 3.78 2k8hA20 MET 87 H 0.00 0.23 0.05 -0.55 8.47 8.19 2k8hA20 MET 87 HA -0.00 0.01 0.35 -0.75 4.52 4.12 2k8hA20 MET 87 HB2 0.02 0.21 0.18 -0.04 2.15 2.52 2k8hA20 MET 87 HB3 0.01 -0.11 0.10 -0.04 2.03 1.99 2k8hA20 MET 87 HG2 0.01 0.05 -0.14 -0.04 2.63 2.51 2k8hA20 MET 87 HG3 0.02 0.10 -0.80 -0.04 2.56 1.84 2k8hA20 MET 87 HE3 0.02 0.03 -0.02 -0.04 2.10 2.08 2k8hA20 GLU 88 H -0.03 0.18 0.09 -0.55 8.60 8.29 2k8hA20 GLU 88 HA -0.01 0.13 0.49 -0.75 4.29 4.14 2k8hA20 GLU 88 HB2 -0.01 -0.11 0.07 -0.04 2.09 1.99 2k8hA20 GLU 88 HB3 0.00 0.34 -0.15 -0.04 1.99 2.14 2k8hA20 GLU 88 HG2 -0.05 -0.10 -0.31 -0.04 2.34 1.84 2k8hA20 GLU 88 HG3 -0.06 -0.17 -0.34 -0.04 2.34 1.73 2k8hA20 ASP 89 H -0.02 0.26 0.16 -0.55 8.40 8.25 2k8hA20 ASP 89 HA -0.02 0.04 0.82 -0.75 4.63 4.72 2k8hA20 ASP 89 HB2 -0.01 -0.10 0.30 -0.04 2.71 2.86 2k8hA20 ASP 89 HB3 -0.01 0.21 0.27 -0.04 2.70 3.13 2k8hA20 ASP 90 H -0.05 0.02 -0.63 -0.55 8.40 7.20 2k8hA20 ASP 90 HA -0.04 0.26 0.83 -0.75 4.63 4.92 2k8hA20 ASP 90 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 2k8hA20 ASP 90 HB3 -0.02 0.03 0.14 -0.04 2.70 2.80 2k8hA20 ASP 91 H -0.09 0.35 -0.26 -0.55 8.40 7.85 2k8hA20 ASP 91 HA -0.42 0.07 0.55 -0.75 4.63 4.07 2k8hA20 ASP 91 HB2 -0.11 -0.02 0.06 -0.04 2.71 2.60 2k8hA20 ASP 91 HB3 -0.23 -0.00 -0.06 -0.04 2.70 2.37 2k8hA20 VAL 92 H -0.46 0.19 0.25 -0.55 8.24 7.68 2k8hA20 VAL 92 HA -0.01 0.15 1.00 -0.75 4.13 4.52 2k8hA20 VAL 92 HB 0.07 0.05 0.09 -0.04 2.12 2.29 2k8hA20 VAL 92 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2k8hA20 VAL 92 HG23 0.22 -0.02 -0.01 -0.04 0.95 1.11 2k8hA20 ILE 93 H 0.08 0.64 0.27 -0.55 8.25 8.69 2k8hA20 ILE 93 HA 0.16 0.26 0.78 -0.75 4.18 4.62 2k8hA20 ILE 93 HB 0.37 -0.03 -0.10 -0.04 1.89 2.08 2k8hA20 ILE 93 HG12 0.02 -0.01 -0.22 -0.04 1.49 1.24 2k8hA20 ILE 93 HG13 0.12 0.05 0.07 -0.04 1.21 1.40 2k8hA20 ILE 93 HG23 0.06 0.03 -0.19 -0.04 0.93 0.78 2k8hA20 ILE 93 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 2k8hA20 ASP 94 H 0.11 0.64 0.31 -0.55 8.40 8.91 2k8hA20 ASP 94 HA 0.01 0.27 1.00 -0.75 4.63 5.15 2k8hA20 ASP 94 HB2 0.00 -0.05 0.12 -0.04 2.71 2.74 2k8hA20 ASP 94 HB3 -0.00 0.04 -0.03 -0.04 2.70 2.67 2k8hA20 ALA 95 H -0.19 0.64 0.33 -0.55 8.40 8.64 2k8hA20 ALA 95 HA -0.61 0.22 0.44 -0.75 4.34 3.63 2k8hA20 ALA 95 HB3 -0.87 -0.01 -0.00 -0.04 1.41 0.49 2k8hA20 MET 96 H -0.22 0.61 0.35 -0.55 8.47 8.66 2k8hA20 MET 96 HA -0.10 0.12 0.98 -0.75 4.52 4.77 2k8hA20 MET 96 HB2 -0.07 0.03 -0.04 -0.04 2.15 2.03 2k8hA20 MET 96 HB3 -0.06 0.02 -0.03 -0.04 2.03 1.91 2k8hA20 MET 96 HG2 -0.04 0.09 0.09 -0.04 2.63 2.73 2k8hA20 MET 96 HG3 -0.05 -0.04 0.09 -0.04 2.56 2.53 2k8hA20 MET 96 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 2k8hA20 VAL 97 H -0.06 0.15 0.18 -0.55 8.24 7.96 2k8hA20 VAL 97 HA -0.05 0.10 0.64 -0.75 4.13 4.06 2k8hA20 VAL 97 HB -0.02 -0.03 0.03 -0.04 2.12 2.06 2k8hA20 VAL 97 HG13 -0.04 0.03 0.02 -0.04 0.97 0.94 2k8hA20 VAL 97 HG23 -0.02 0.01 0.11 -0.04 0.95 1.01 2k8hA20 GLU 98 H -0.03 0.13 0.00 -0.55 8.60 8.16 2k8hA20 GLU 98 HA -0.02 0.22 0.69 -0.75 4.29 4.43 2k8hA20 GLU 98 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 2k8hA20 GLU 98 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 2k8hA20 GLU 98 HG2 -0.02 0.14 -0.13 -0.04 2.34 2.29 2k8hA20 GLU 98 HG3 -0.03 -0.07 -0.71 -0.04 2.34 1.49 2k8hA20 GLN 99 H -0.01 0.15 -0.01 -0.55 8.47 8.06 2k8hA20 GLN 99 HA -0.00 0.24 0.85 -0.75 4.36 4.69 2k8hA20 GLN 99 HB2 -0.01 0.09 0.09 -0.04 2.15 2.29 2k8hA20 GLN 99 HB3 -0.00 -0.24 0.14 -0.04 2.02 1.88 2k8hA20 GLN 99 HG2 -0.00 0.12 0.01 -0.04 2.40 2.49 2k8hA20 GLN 99 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.28 2k8hA20 GLN 99 HE21 0.00 -0.05 0.07 -0.04 6.97 6.95 2k8hA20 GLN 99 HE22 0.00 0.07 0.03 -0.04 7.69 7.75 2k8hA20 THR 100 H -0.00 0.14 0.12 -0.55 8.28 7.99 2k8hA20 THR 100 HA -0.00 0.27 0.82 -0.75 4.39 4.73 2k8hA20 THR 100 HB -0.00 0.03 0.01 -0.04 4.32 4.32 2k8hA20 THR 100 HG23 0.00 -0.00 -0.00 -0.04 1.22 1.17 2k8hA20 GLY 101 H -0.00 -0.03 -0.31 -0.55 8.43 7.54 2k8hA20 GLY 101 HA2 -0.00 0.16 0.51 -0.51 4.01 4.17 2k8hA20 GLY 101 HA3 0.00 0.02 0.26 -0.51 4.01 3.78 2k8hA20 GLY 102 H -0.00 -0.08 0.02 -0.55 8.43 7.82 2k8hA20 GLY 102 HA2 0.00 0.30 0.62 -0.51 4.01 4.41 2k8hA20 GLY 102 HA3 0.00 0.07 0.18 -0.51 4.01 3.75