============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 19 0.840 5.950 14.460 -4.507 -99.200 -91.000 TYR 25 0.840 11.209 -1.088 0.286 -99.200 -91.000 PHE 47 1.000 -11.909 12.687 -0.074 -99.200 -91.000 PHE 51 1.000 1.245 9.731 1.651 -99.200 -91.000 TRP 60 1.040 4.202 -2.414 9.635 -99.200 -91.000 TRP6 60 1.020 2.043 -3.086 10.303 -99.200 -91.000 TYR 62 0.840 1.119 2.632 8.815 -99.200 -91.000 TYR 65 0.840 -7.744 4.168 0.028 -99.200 -91.000 TYR 69 0.840 -21.052 0.673 5.520 -99.200 -91.000 HIS 71 0.900 -25.137 -8.396 8.345 -99.200 -91.000 HIS 77 0.900 -15.148 -0.787 11.573 -99.200 -91.000 HIS 88 0.900 13.742 -11.228 0.993 -99.200 -91.000 TYR 96 0.840 13.742 3.424 6.989 -99.200 -91.000 TYR 104 0.840 15.523 9.701 -3.435 -99.200 -91.000 TYR 112 0.840 -2.035 -8.051 -8.759 -99.200 -91.000 TRP 113 1.040 -7.585 -10.263 -3.089 -99.200 -91.000 TRP6 113 1.020 -8.198 -9.358 -1.005 -99.200 -91.000 TYR 131 0.840 7.243 22.301 -11.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k8hA8 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 1k8hA8 GLY 1 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 1k8hA8 LYS 2 H 0.01 0.21 0.09 -0.55 8.42 8.17 1k8hA8 LYS 2 HA 0.00 0.06 0.53 -0.75 4.32 4.16 1k8hA8 LYS 2 HB2 0.01 0.00 0.16 -0.04 1.87 2.00 1k8hA8 LYS 2 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1k8hA8 LYS 2 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1k8hA8 LYS 2 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1k8hA8 LYS 2 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1k8hA8 LYS 2 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 1k8hA8 LYS 2 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1k8hA8 LYS 2 HE3 0.01 0.07 0.06 -0.04 2.99 3.08 1k8hA8 SER 3 H 0.01 0.24 0.10 -0.55 8.46 8.26 1k8hA8 SER 3 HA 0.01 0.07 0.35 -0.75 4.49 4.16 1k8hA8 SER 3 HB2 0.01 0.19 -0.08 -0.04 3.95 4.02 1k8hA8 SER 3 HB3 0.01 0.00 -0.10 -0.04 3.93 3.80 1k8hA8 ASP 4 H 0.01 0.07 0.12 -0.55 8.40 8.06 1k8hA8 ASP 4 HA 0.02 0.12 0.48 -0.75 4.63 4.50 1k8hA8 ASP 4 HB2 0.01 -0.01 0.12 -0.04 2.71 2.80 1k8hA8 ASP 4 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 1k8hA8 LYS 5 H 0.03 0.24 0.21 -0.55 8.42 8.35 1k8hA8 LYS 5 HA 0.04 0.07 0.59 -0.75 4.32 4.27 1k8hA8 LYS 5 HB2 0.03 0.01 -0.10 -0.04 1.87 1.77 1k8hA8 LYS 5 HB3 0.04 0.10 -0.01 -0.04 1.79 1.88 1k8hA8 LYS 5 HG2 0.02 0.23 0.13 -0.04 1.46 1.80 1k8hA8 LYS 5 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 1k8hA8 LYS 5 HD2 0.02 -0.08 0.09 -0.04 1.69 1.68 1k8hA8 LYS 5 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 1k8hA8 LYS 5 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1k8hA8 LYS 5 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1k8hA8 ILE 6 H 0.06 0.13 0.13 -0.55 8.25 8.02 1k8hA8 ILE 6 HA 0.15 0.08 0.69 -0.75 4.18 4.34 1k8hA8 ILE 6 HB 0.13 0.02 -0.00 -0.04 1.89 1.99 1k8hA8 ILE 6 HG12 0.15 -0.04 -0.01 -0.04 1.49 1.56 1k8hA8 ILE 6 HG13 0.10 -0.05 -0.07 -0.04 1.21 1.14 1k8hA8 ILE 6 HG23 0.35 0.03 -0.21 -0.04 0.93 1.06 1k8hA8 ILE 6 HD13 0.07 0.01 0.02 -0.04 0.88 0.94 1k8hA8 ILE 7 H 0.29 0.23 0.21 -0.55 8.25 8.43 1k8hA8 ILE 7 HA 0.13 0.22 0.75 -0.75 4.18 4.53 1k8hA8 ILE 7 HB 0.65 -0.11 0.15 -0.04 1.89 2.54 1k8hA8 ILE 7 HG12 0.24 0.09 0.03 -0.04 1.49 1.81 1k8hA8 ILE 7 HG13 0.17 0.02 -0.12 -0.04 1.21 1.24 1k8hA8 ILE 7 HG23 0.23 0.06 -0.02 -0.04 0.93 1.16 1k8hA8 ILE 7 HD13 0.20 -0.00 0.07 -0.04 0.88 1.11 1k8hA8 PRO 8 HA 0.04 -0.01 0.61 -0.51 4.44 4.56 1k8hA8 PRO 8 HB2 -0.06 0.09 -0.04 -0.04 2.28 2.22 1k8hA8 PRO 8 HB3 -0.09 -0.01 0.01 -0.04 2.02 1.89 1k8hA8 PRO 8 HG2 -0.02 0.04 0.07 -0.04 2.03 2.07 1k8hA8 PRO 8 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 1k8hA8 PRO 8 HD2 0.03 0.12 0.24 -0.04 3.68 4.03 1k8hA8 PRO 8 HD3 0.04 0.29 0.32 -0.04 3.65 4.26 1k8hA8 ILE 9 H -0.04 0.18 0.17 -0.55 8.25 8.01 1k8hA8 ILE 9 HA -0.12 0.14 0.79 -0.75 4.18 4.24 1k8hA8 ILE 9 HB -0.27 0.22 0.10 -0.04 1.89 1.89 1k8hA8 ILE 9 HG12 -0.60 0.12 -0.36 -0.04 1.49 0.61 1k8hA8 ILE 9 HG13 -0.48 -0.15 -0.21 -0.04 1.21 0.33 1k8hA8 ILE 9 HG23 -0.25 -0.02 0.06 -0.04 0.93 0.68 1k8hA8 ILE 9 HD13 -1.56 -0.06 -0.16 -0.04 0.88 -0.95 1k8hA8 ALA 10 H -0.05 0.07 0.13 -0.55 8.40 7.99 1k8hA8 ALA 10 HA 0.07 0.00 0.40 -0.75 4.34 4.05 1k8hA8 ALA 10 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.41 1k8hA8 GLU 11 H -0.02 0.13 0.12 -0.55 8.60 8.28 1k8hA8 GLU 11 HA -0.04 0.03 0.41 -0.75 4.29 3.94 1k8hA8 GLU 11 HB2 -0.02 0.19 -0.42 -0.04 2.09 1.79 1k8hA8 GLU 11 HB3 -0.03 -0.04 -0.07 -0.04 1.99 1.81 1k8hA8 GLU 11 HG2 -0.04 -0.10 -0.02 -0.04 2.34 2.14 1k8hA8 GLU 11 HG3 -0.04 0.07 0.03 -0.04 2.34 2.36 1k8hA8 ASN 12 H -0.06 0.22 0.06 -0.55 8.53 8.21 1k8hA8 ASN 12 HA -0.09 0.03 0.44 -0.75 4.76 4.38 1k8hA8 ASN 12 HB2 -0.14 -0.14 0.12 -0.04 2.88 2.68 1k8hA8 ASN 12 HB3 -0.17 0.25 0.17 -0.04 2.79 3.01 1k8hA8 ASN 12 HD21 -0.17 -0.05 -0.19 -0.04 7.03 6.58 1k8hA8 ASN 12 HD22 -0.11 0.04 -0.36 -0.04 7.74 7.27 1k8hA8 LYS 13 H -0.06 0.21 0.08 -0.55 8.42 8.09 1k8hA8 LYS 13 HA -0.03 0.20 0.85 -0.75 4.32 4.58 1k8hA8 LYS 13 HB2 -0.03 0.05 0.08 -0.04 1.87 1.92 1k8hA8 LYS 13 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 1k8hA8 LYS 13 HG2 -0.04 -0.03 -0.63 -0.04 1.46 0.72 1k8hA8 LYS 13 HG3 -0.03 0.04 -0.10 -0.04 1.46 1.33 1k8hA8 LYS 13 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1k8hA8 LYS 13 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 1k8hA8 LYS 13 HE2 -0.03 0.07 -0.02 -0.04 2.99 2.97 1k8hA8 LYS 13 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.86 1k8hA8 GLU 14 H -0.07 0.15 -0.05 -0.55 8.60 8.09 1k8hA8 GLU 14 HA -0.02 0.15 0.49 -0.75 4.29 4.16 1k8hA8 GLU 14 HB2 -0.08 -0.01 0.13 -0.04 2.09 2.09 1k8hA8 GLU 14 HB3 -0.08 0.02 0.05 -0.04 1.99 1.94 1k8hA8 GLU 14 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 1k8hA8 GLU 14 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1k8hA8 ALA 15 H -0.04 0.08 -0.06 -0.55 8.40 7.84 1k8hA8 ALA 15 HA 0.11 -0.01 0.34 -0.75 4.34 4.04 1k8hA8 ALA 15 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 1k8hA8 LYS 16 H 0.02 -0.04 -0.29 -0.55 8.42 7.56 1k8hA8 LYS 16 HA 0.04 0.07 0.22 -0.75 4.32 3.90 1k8hA8 LYS 16 HB2 0.01 -0.09 0.04 -0.04 1.87 1.79 1k8hA8 LYS 16 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 1k8hA8 LYS 16 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1k8hA8 LYS 16 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1k8hA8 LYS 16 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1k8hA8 LYS 16 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1k8hA8 LYS 16 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1k8hA8 LYS 16 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1k8hA8 ALA 17 H 0.02 0.19 -0.41 -0.55 8.40 7.65 1k8hA8 ALA 17 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 1k8hA8 ALA 17 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1k8hA8 LYS 18 H 0.07 0.30 -0.25 -0.55 8.42 7.99 1k8hA8 LYS 18 HA -0.00 0.17 0.94 -0.75 4.32 4.67 1k8hA8 LYS 18 HB2 0.14 -0.10 0.17 -0.04 1.87 2.04 1k8hA8 LYS 18 HB3 -0.07 -0.01 0.05 -0.04 1.79 1.72 1k8hA8 LYS 18 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1k8hA8 LYS 18 HG3 -0.05 0.11 -0.21 -0.04 1.46 1.27 1k8hA8 LYS 18 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 1k8hA8 LYS 18 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1k8hA8 LYS 18 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.87 1k8hA8 LYS 18 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1k8hA8 TYR 19 H 0.33 -0.03 0.15 -0.55 8.29 8.19 1k8hA8 TYR 19 HA 0.05 -0.02 0.43 -0.75 4.56 4.27 1k8hA8 TYR 19 HB2 0.04 -0.14 0.18 -0.04 3.06 3.10 1k8hA8 TYR 19 HB3 0.07 -0.03 -0.06 -0.04 2.98 2.91 1k8hA8 TYR 19 HD2 0.06 0.06 -0.04 -0.04 7.15 7.18 1k8hA8 TYR 19 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.78 1k8hA8 ASP 20 H 0.06 0.06 0.29 -0.55 8.40 8.26 1k8hA8 ASP 20 HA 0.07 0.11 0.51 -0.75 4.63 4.57 1k8hA8 ASP 20 HB2 0.06 -0.04 0.22 -0.04 2.71 2.91 1k8hA8 ASP 20 HB3 0.07 -0.02 0.02 -0.04 2.70 2.73 1k8hA8 ILE 21 H 0.06 0.13 0.15 -0.55 8.25 8.04 1k8hA8 ILE 21 HA 0.08 0.18 0.56 -0.75 4.18 4.24 1k8hA8 ILE 21 HB 0.03 -0.01 -0.03 -0.04 1.89 1.85 1k8hA8 ILE 21 HG12 0.06 -0.02 -0.31 -0.04 1.49 1.17 1k8hA8 ILE 21 HG13 0.06 0.13 -0.10 -0.04 1.21 1.26 1k8hA8 ILE 21 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1k8hA8 ILE 21 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1k8hA8 LEU 22 H 0.00 0.64 0.35 -0.55 8.37 8.81 1k8hA8 LEU 22 HA -0.01 0.18 0.93 -0.75 4.35 4.69 1k8hA8 LEU 22 HB2 -0.16 -0.10 0.16 -0.04 1.64 1.50 1k8hA8 LEU 22 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.51 1k8hA8 LEU 22 HG 0.02 0.14 -0.31 -0.04 1.64 1.45 1k8hA8 LEU 22 HD13 0.06 0.05 -0.10 -0.04 0.93 0.89 1k8hA8 LEU 22 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1k8hA8 GLU 23 H -0.09 0.14 0.24 -0.55 8.60 8.35 1k8hA8 GLU 23 HA -0.05 0.22 0.90 -0.75 4.29 4.62 1k8hA8 GLU 23 HB2 -0.11 0.00 0.06 -0.04 2.09 2.00 1k8hA8 GLU 23 HB3 -0.08 0.00 0.00 -0.04 1.99 1.87 1k8hA8 GLU 23 HG2 -0.09 -0.01 0.04 -0.04 2.34 2.23 1k8hA8 GLU 23 HG3 -0.10 -0.02 0.17 -0.04 2.34 2.35 1k8hA8 THR 24 H -0.06 0.20 0.22 -0.55 8.28 8.10 1k8hA8 THR 24 HA 0.04 0.13 0.99 -0.75 4.39 4.80 1k8hA8 THR 24 HB 0.03 0.21 0.20 -0.04 4.32 4.73 1k8hA8 THR 24 HG23 0.01 0.03 -0.25 -0.04 1.22 0.97 1k8hA8 TYR 25 H 0.14 0.58 0.28 -0.55 8.29 8.74 1k8hA8 TYR 25 HA 0.02 0.16 0.93 -0.75 4.56 4.91 1k8hA8 TYR 25 HB2 0.03 -0.00 -0.09 -0.04 3.06 2.96 1k8hA8 TYR 25 HB3 0.02 0.00 -0.17 -0.04 2.98 2.79 1k8hA8 TYR 25 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 1k8hA8 TYR 25 HE2 0.07 -0.01 -0.19 -0.04 6.85 6.67 1k8hA8 GLU 26 H 0.21 0.17 0.15 -0.55 8.60 8.58 1k8hA8 GLU 26 HA 0.06 0.25 1.08 -0.75 4.29 4.93 1k8hA8 GLU 26 HB2 0.04 -0.02 -0.04 -0.04 2.09 2.02 1k8hA8 GLU 26 HB3 0.04 -0.03 0.07 -0.04 1.99 2.02 1k8hA8 GLU 26 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 1k8hA8 GLU 26 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1k8hA8 ALA 27 H 0.01 0.49 0.28 -0.55 8.40 8.64 1k8hA8 ALA 27 HA -0.04 0.34 0.96 -0.75 4.34 4.84 1k8hA8 ALA 27 HB3 -0.07 -0.00 -0.10 -0.04 1.41 1.20 1k8hA8 GLY 28 H -0.10 0.22 0.26 -0.55 8.43 8.26 1k8hA8 GLY 28 HA2 -0.06 0.21 1.21 -0.51 4.01 4.86 1k8hA8 GLY 28 HA3 -0.07 0.02 0.41 -0.51 4.01 3.86 1k8hA8 ILE 29 H -0.05 0.51 0.23 -0.55 8.25 8.40 1k8hA8 ILE 29 HA -0.11 0.29 0.93 -0.75 4.18 4.53 1k8hA8 ILE 29 HB 0.00 0.08 -0.02 -0.04 1.89 1.91 1k8hA8 ILE 29 HG12 -0.06 -0.06 -0.23 -0.04 1.49 1.09 1k8hA8 ILE 29 HG13 -0.01 0.05 -0.18 -0.04 1.21 1.02 1k8hA8 ILE 29 HG23 -0.12 -0.00 -0.25 -0.04 0.93 0.51 1k8hA8 ILE 29 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.58 1k8hA8 VAL 30 H -0.04 0.18 0.17 -0.55 8.24 8.00 1k8hA8 VAL 30 HA 0.02 0.14 0.87 -0.75 4.13 4.40 1k8hA8 VAL 30 HB -0.04 0.04 -0.09 -0.04 2.12 1.99 1k8hA8 VAL 30 HG13 -0.04 0.03 0.05 -0.04 0.97 0.97 1k8hA8 VAL 30 HG23 -0.03 0.03 0.14 -0.04 0.95 1.04 1k8hA8 LEU 31 H -0.02 0.18 0.19 -0.55 8.37 8.18 1k8hA8 LEU 31 HA 0.04 0.20 0.93 -0.75 4.35 4.77 1k8hA8 LEU 31 HB2 -0.02 -0.36 0.17 -0.04 1.64 1.38 1k8hA8 LEU 31 HB3 -0.06 0.09 0.04 -0.04 1.64 1.68 1k8hA8 LEU 31 HG -0.04 0.09 -0.16 -0.04 1.64 1.50 1k8hA8 LEU 31 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.78 1k8hA8 LEU 31 HD23 -0.09 0.04 0.05 -0.04 0.89 0.85 1k8hA8 LYS 32 H 0.01 -0.15 0.14 -0.55 8.42 7.86 1k8hA8 LYS 32 HA -0.00 0.23 0.75 -0.75 4.32 4.54 1k8hA8 LYS 32 HB2 0.01 0.03 -0.23 -0.04 1.87 1.65 1k8hA8 LYS 32 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1k8hA8 LYS 32 HG2 0.00 0.01 0.11 -0.04 1.46 1.54 1k8hA8 LYS 32 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1k8hA8 LYS 32 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1k8hA8 LYS 32 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1k8hA8 LYS 32 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 1k8hA8 LYS 32 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1k8hA8 GLY 33 H 0.02 0.09 0.12 -0.55 8.43 8.11 1k8hA8 GLY 33 HA2 0.00 0.29 0.97 -0.51 4.01 4.76 1k8hA8 GLY 33 HA3 0.01 0.13 0.38 -0.51 4.01 4.02 1k8hA8 SER 34 H -0.01 0.25 -0.02 -0.55 8.46 8.15 1k8hA8 SER 34 HA -0.01 0.03 0.32 -0.75 4.49 4.07 1k8hA8 SER 34 HB2 0.01 0.02 -0.23 -0.04 3.95 3.71 1k8hA8 SER 34 HB3 0.03 0.12 0.16 -0.04 3.93 4.19 1k8hA8 GLU 35 H 0.02 -0.14 -0.48 -0.55 8.60 7.46 1k8hA8 GLU 35 HA 0.09 0.21 0.46 -0.75 4.29 4.30 1k8hA8 GLU 35 HB2 0.07 -0.23 0.15 -0.04 2.09 2.04 1k8hA8 GLU 35 HB3 0.14 0.14 -0.02 -0.04 1.99 2.21 1k8hA8 GLU 35 HG2 0.05 0.10 -0.02 -0.04 2.34 2.43 1k8hA8 GLU 35 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 1k8hA8 VAL 36 H -0.02 -0.04 -0.03 -0.55 8.24 7.60 1k8hA8 VAL 36 HA -0.46 0.12 0.29 -0.75 4.13 3.33 1k8hA8 VAL 36 HB -0.26 -0.08 0.08 -0.04 2.12 1.81 1k8hA8 VAL 36 HG13 -0.22 -0.00 -0.08 -0.04 0.97 0.63 1k8hA8 VAL 36 HG23 -1.18 0.07 -0.05 -0.04 0.95 -0.25 1k8hA8 LYS 37 H -0.10 -0.04 -0.38 -0.55 8.42 7.35 1k8hA8 LYS 37 HA -0.09 0.13 0.42 -0.75 4.32 4.02 1k8hA8 LYS 37 HB2 -0.01 0.04 0.05 -0.04 1.87 1.90 1k8hA8 LYS 37 HB3 -0.02 0.08 -0.01 -0.04 1.79 1.80 1k8hA8 LYS 37 HG2 -0.11 -0.17 -0.01 -0.04 1.46 1.13 1k8hA8 LYS 37 HG3 -0.05 0.03 0.01 -0.04 1.46 1.41 1k8hA8 LYS 37 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.62 1k8hA8 LYS 37 HD3 -0.08 0.06 -0.01 -0.04 1.68 1.60 1k8hA8 LYS 37 HE2 -0.15 -0.09 -0.05 -0.04 2.99 2.65 1k8hA8 LYS 37 HE3 -0.11 0.05 -0.03 -0.04 2.99 2.86 1k8hA8 SER 38 H 0.05 0.35 -0.12 -0.55 8.46 8.19 1k8hA8 SER 38 HA 0.07 0.06 0.35 -0.75 4.49 4.22 1k8hA8 SER 38 HB2 0.09 -0.02 0.04 -0.04 3.95 4.02 1k8hA8 SER 38 HB3 0.07 0.14 0.21 -0.04 3.93 4.30 1k8hA8 LEU 39 H 0.22 0.48 -0.19 -0.55 8.37 8.34 1k8hA8 LEU 39 HA 0.14 -0.03 0.48 -0.75 4.35 4.18 1k8hA8 LEU 39 HB2 0.67 0.05 0.02 -0.04 1.64 2.33 1k8hA8 LEU 39 HB3 0.09 -0.01 -0.00 -0.04 1.64 1.67 1k8hA8 LEU 39 HG 0.25 0.19 0.09 -0.04 1.64 2.13 1k8hA8 LEU 39 HD13 0.16 -0.03 -0.11 -0.04 0.93 0.90 1k8hA8 LEU 39 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.87 1k8hA8 ARG 40 H 0.43 0.39 -0.11 -0.55 8.46 8.62 1k8hA8 ARG 40 HA 0.47 -0.01 0.31 -0.75 4.34 4.36 1k8hA8 ARG 40 HB2 0.02 0.02 0.14 -0.04 1.90 2.03 1k8hA8 ARG 40 HB3 0.04 -0.02 0.18 -0.04 1.80 1.95 1k8hA8 ARG 40 HG2 0.09 0.07 -0.22 -0.04 1.67 1.57 1k8hA8 ARG 40 HG3 0.19 -0.04 0.02 -0.04 1.67 1.80 1k8hA8 ARG 40 HD2 -0.09 -0.05 -0.05 -0.04 3.22 2.99 1k8hA8 ARG 40 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1k8hA8 GLU 41 H 0.10 0.55 -0.22 -0.55 8.60 8.48 1k8hA8 GLU 41 HA 0.06 -0.03 0.40 -0.75 4.29 3.96 1k8hA8 GLU 41 HB2 0.05 0.08 0.10 -0.04 2.09 2.28 1k8hA8 GLU 41 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 1k8hA8 GLU 41 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 1k8hA8 GLU 41 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1k8hA8 LYS 42 H 0.08 0.30 -0.10 -0.55 8.42 8.15 1k8hA8 LYS 42 HA 0.05 0.06 0.40 -0.75 4.32 4.08 1k8hA8 LYS 42 HB2 0.03 0.09 -0.30 -0.04 1.87 1.65 1k8hA8 LYS 42 HB3 0.02 -0.07 0.18 -0.04 1.79 1.88 1k8hA8 LYS 42 HG2 0.01 -0.10 0.07 -0.04 1.46 1.40 1k8hA8 LYS 42 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 1k8hA8 LYS 42 HD2 0.03 0.04 0.14 -0.04 1.69 1.86 1k8hA8 LYS 42 HD3 0.02 0.07 0.16 -0.04 1.68 1.90 1k8hA8 LYS 42 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 1k8hA8 LYS 42 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 1k8hA8 GLY 43 H 0.07 0.32 0.16 -0.55 8.43 8.43 1k8hA8 GLY 43 HA2 0.07 0.06 0.33 -0.51 4.01 3.96 1k8hA8 GLY 43 HA3 0.05 -0.11 0.38 -0.51 4.01 3.82 1k8hA8 THR 44 H 0.04 0.10 0.12 -0.55 8.28 7.99 1k8hA8 THR 44 HA 0.03 0.14 0.66 -0.75 4.39 4.47 1k8hA8 THR 44 HB 0.11 0.10 0.02 -0.04 4.32 4.51 1k8hA8 THR 44 HG23 0.02 -0.02 0.02 -0.04 1.22 1.21 1k8hA8 VAL 45 H 0.04 0.25 0.04 -0.55 8.24 8.01 1k8hA8 VAL 45 HA 0.02 0.11 0.90 -0.75 4.13 4.40 1k8hA8 VAL 45 HB 0.06 0.02 0.12 -0.04 2.12 2.28 1k8hA8 VAL 45 HG13 0.22 0.05 -0.05 -0.04 0.97 1.15 1k8hA8 VAL 45 HG23 0.00 0.03 -0.28 -0.04 0.95 0.66 1k8hA8 SER 46 H 0.09 0.13 0.03 -0.55 8.46 8.17 1k8hA8 SER 46 HA 0.10 0.09 0.55 -0.75 4.49 4.47 1k8hA8 SER 46 HB2 0.15 0.01 0.04 -0.04 3.95 4.11 1k8hA8 SER 46 HB3 0.11 0.00 0.07 -0.04 3.93 4.07 1k8hA8 PHE 47 H 0.28 0.04 0.08 -0.55 8.34 8.18 1k8hA8 PHE 47 HA 0.06 0.21 0.73 -0.75 4.62 4.87 1k8hA8 PHE 47 HB2 0.07 -0.03 0.09 -0.04 3.15 3.25 1k8hA8 PHE 47 HB3 0.09 0.03 0.07 -0.04 3.06 3.21 1k8hA8 PHE 47 HD2 0.04 0.03 -0.01 -0.04 7.28 7.30 1k8hA8 PHE 47 HE2 0.02 0.01 0.03 -0.04 7.38 7.40 1k8hA8 PHE 47 HZ 0.02 -0.01 0.03 -0.04 7.32 7.31 1k8hA8 LYS 48 H 0.03 0.21 0.12 -0.55 8.42 8.23 1k8hA8 LYS 48 HA -0.15 0.06 0.68 -0.75 4.32 4.15 1k8hA8 LYS 48 HB2 -0.30 -0.03 0.02 -0.04 1.87 1.52 1k8hA8 LYS 48 HB3 -0.16 0.15 -0.07 -0.04 1.79 1.67 1k8hA8 LYS 48 HG2 -0.33 -0.03 0.17 -0.04 1.46 1.23 1k8hA8 LYS 48 HG3 -0.22 -0.01 0.01 -0.04 1.46 1.20 1k8hA8 LYS 48 HD2 -0.24 0.03 -0.40 -0.04 1.69 1.04 1k8hA8 LYS 48 HD3 -0.51 -0.01 -0.01 -0.04 1.68 1.11 1k8hA8 LYS 48 HE2 -0.17 -0.05 -0.02 -0.04 2.99 2.70 1k8hA8 LYS 48 HE3 -0.12 0.05 -0.08 -0.04 2.99 2.80 1k8hA8 ASP 49 H -0.42 0.09 -0.07 -0.55 8.40 7.45 1k8hA8 ASP 49 HA -0.09 0.07 0.38 -0.75 4.63 4.24 1k8hA8 ASP 49 HB2 0.20 -0.03 -0.39 -0.04 2.71 2.45 1k8hA8 ASP 49 HB3 0.15 -0.02 0.11 -0.04 2.70 2.90 1k8hA8 SER 50 H -0.27 0.24 0.18 -0.55 8.46 8.07 1k8hA8 SER 50 HA 0.17 0.11 1.08 -0.75 4.49 5.10 1k8hA8 SER 50 HB2 0.17 0.29 0.15 -0.04 3.95 4.52 1k8hA8 SER 50 HB3 0.42 -0.21 0.12 -0.04 3.93 4.22 1k8hA8 PHE 51 H 0.27 0.31 0.27 -0.55 8.34 8.65 1k8hA8 PHE 51 HA 0.03 0.17 1.04 -0.75 4.62 5.11 1k8hA8 PHE 51 HB2 0.04 -0.04 0.03 -0.04 3.15 3.14 1k8hA8 PHE 51 HB3 0.04 0.06 0.01 -0.04 3.06 3.13 1k8hA8 PHE 51 HD2 -0.00 0.08 -0.03 -0.04 7.28 7.29 1k8hA8 PHE 51 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 1k8hA8 PHE 51 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 1k8hA8 VAL 52 H 0.25 0.35 0.20 -0.55 8.24 8.49 1k8hA8 VAL 52 HA 0.26 0.12 1.07 -0.75 4.13 4.82 1k8hA8 VAL 52 HB 0.07 0.06 -0.16 -0.04 2.12 2.05 1k8hA8 VAL 52 HG13 0.06 -0.03 -0.23 -0.04 0.97 0.74 1k8hA8 VAL 52 HG23 0.07 0.02 -0.44 -0.04 0.95 0.57 1k8hA8 ARG 53 H 0.33 0.37 0.15 -0.55 8.46 8.76 1k8hA8 ARG 53 HA 0.09 0.16 0.96 -0.75 4.34 4.80 1k8hA8 ARG 53 HB2 0.27 -0.02 0.04 -0.04 1.90 2.15 1k8hA8 ARG 53 HB3 0.07 0.02 -0.09 -0.04 1.80 1.77 1k8hA8 ARG 53 HG2 0.04 0.04 -0.03 -0.04 1.67 1.68 1k8hA8 ARG 53 HG3 0.10 0.01 -0.40 -0.04 1.67 1.33 1k8hA8 ARG 53 HD2 -0.21 -0.03 -0.10 -0.04 3.22 2.84 1k8hA8 ARG 53 HD3 -0.10 0.01 -0.07 -0.04 3.22 3.02 1k8hA8 ILE 54 H -0.06 0.22 0.09 -0.55 8.25 7.94 1k8hA8 ILE 54 HA -0.06 0.08 0.97 -0.75 4.18 4.41 1k8hA8 ILE 54 HB -0.37 0.05 -0.19 -0.04 1.89 1.34 1k8hA8 ILE 54 HG12 -0.36 0.00 -0.07 -0.04 1.49 1.02 1k8hA8 ILE 54 HG13 -0.17 -0.00 0.17 -0.04 1.21 1.16 1k8hA8 ILE 54 HG23 -0.49 -0.02 -0.17 -0.04 0.93 0.20 1k8hA8 ILE 54 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.70 1k8hA8 GLU 55 H -0.02 0.40 0.20 -0.55 8.60 8.63 1k8hA8 GLU 55 HA -0.55 0.20 0.68 -0.75 4.29 3.86 1k8hA8 GLU 55 HB2 -0.09 -0.00 -0.26 -0.04 2.09 1.69 1k8hA8 GLU 55 HB3 -0.03 0.00 -0.08 -0.04 1.99 1.85 1k8hA8 GLU 55 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1k8hA8 GLU 55 HG3 -0.27 0.07 0.11 -0.04 2.34 2.20 1k8hA8 ASN 56 H -0.04 0.17 0.07 -0.55 8.53 8.19 1k8hA8 ASN 56 HA 0.05 0.05 0.38 -0.75 4.76 4.48 1k8hA8 ASN 56 HB2 0.08 0.10 -0.23 -0.04 2.88 2.79 1k8hA8 ASN 56 HB3 0.06 0.01 0.17 -0.04 2.79 2.99 1k8hA8 ASN 56 HD21 0.03 -0.11 -0.09 -0.04 7.03 6.81 1k8hA8 ASN 56 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 1k8hA8 GLY 57 H 0.04 0.08 0.42 -0.55 8.43 8.43 1k8hA8 GLY 57 HA2 0.05 0.08 0.72 -0.51 4.01 4.35 1k8hA8 GLY 57 HA3 0.04 -0.03 0.32 -0.51 4.01 3.84 1k8hA8 GLU 58 H 0.02 0.19 0.31 -0.55 8.60 8.58 1k8hA8 GLU 58 HA -0.07 0.13 0.89 -0.75 4.29 4.49 1k8hA8 GLU 58 HB2 -0.06 -0.13 0.08 -0.04 2.09 1.94 1k8hA8 GLU 58 HB3 -0.25 0.33 0.05 -0.04 1.99 2.08 1k8hA8 GLU 58 HG2 -0.12 -0.18 0.25 -0.04 2.34 2.24 1k8hA8 GLU 58 HG3 -0.06 0.07 -0.14 -0.04 2.34 2.18 1k8hA8 ALA 59 H -0.13 0.22 -0.02 -0.55 8.40 7.92 1k8hA8 ALA 59 HA -0.14 -0.02 0.54 -0.75 4.34 3.96 1k8hA8 ALA 59 HB3 -0.18 0.02 -0.10 -0.04 1.41 1.11 1k8hA8 TRP 60 H 0.10 0.30 0.20 -0.55 7.97 8.01 1k8hA8 TRP 60 HA -0.17 0.12 1.06 -0.75 4.62 4.88 1k8hA8 TRP 60 HB2 -0.04 0.24 0.27 -0.04 3.23 3.66 1k8hA8 TRP 60 HB3 -0.38 -0.04 -0.02 -0.04 3.23 2.76 1k8hA8 TRP 60 HD1 -0.06 0.05 -0.01 -0.04 7.22 7.16 1k8hA8 TRP 60 HE1 -0.04 -0.03 -0.05 -0.04 10.20 10.04 1k8hA8 TRP 60 HE3 -0.49 0.10 0.01 -0.04 7.59 7.17 1k8hA8 TRP 60 HZ2 -0.04 -0.01 -0.07 -0.04 7.44 7.29 1k8hA8 TRP 60 HZ3 -0.15 -0.11 -0.55 -0.04 7.13 6.28 1k8hA8 TRP 60 HH2 -0.05 0.01 -0.17 -0.04 7.19 6.93 1k8hA8 LEU 61 H -0.05 0.58 0.29 -0.55 8.37 8.65 1k8hA8 LEU 61 HA 0.04 0.10 0.92 -0.75 4.35 4.66 1k8hA8 LEU 61 HB2 -0.08 -0.02 -0.05 -0.04 1.64 1.45 1k8hA8 LEU 61 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1k8hA8 LEU 61 HG -0.01 -0.03 -0.17 -0.04 1.64 1.39 1k8hA8 LEU 61 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.79 1k8hA8 LEU 61 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.57 1k8hA8 TYR 62 H 0.21 0.41 0.30 -0.55 8.29 8.66 1k8hA8 TYR 62 HA 0.14 0.16 0.99 -0.75 4.56 5.09 1k8hA8 TYR 62 HB2 0.13 0.19 0.18 -0.04 3.06 3.52 1k8hA8 TYR 62 HB3 0.10 -0.02 -0.00 -0.04 2.98 3.01 1k8hA8 TYR 62 HD2 0.07 -0.02 -0.06 -0.04 7.15 7.09 1k8hA8 TYR 62 HE2 -0.10 0.01 -0.06 -0.04 6.85 6.66 1k8hA8 ASN 63 H 0.19 0.49 0.21 -0.55 8.53 8.88 1k8hA8 ASN 63 HA 0.29 0.02 1.08 -0.75 4.76 5.40 1k8hA8 ASN 63 HB2 0.06 0.17 0.12 -0.04 2.88 3.19 1k8hA8 ASN 63 HB3 0.12 -0.14 0.03 -0.04 2.79 2.76 1k8hA8 ASN 63 HD21 0.09 0.19 -0.15 -0.04 7.03 7.12 1k8hA8 ASN 63 HD22 0.07 -0.06 -0.30 -0.04 7.74 7.40 1k8hA8 LEU 64 H 0.33 0.27 0.16 -0.55 8.37 8.59 1k8hA8 LEU 64 HA 0.13 0.29 0.92 -0.75 4.35 4.94 1k8hA8 LEU 64 HB2 0.18 0.31 0.21 -0.04 1.64 2.30 1k8hA8 LEU 64 HB3 0.12 -0.04 0.23 -0.04 1.64 1.91 1k8hA8 LEU 64 HG 0.11 0.05 -0.09 -0.04 1.64 1.66 1k8hA8 LEU 64 HD13 0.15 -0.02 -0.19 -0.04 0.93 0.83 1k8hA8 LEU 64 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.89 1k8hA8 TYR 65 H 0.24 0.05 -0.16 -0.55 8.29 7.87 1k8hA8 TYR 65 HA 0.11 0.20 0.67 -0.75 4.56 4.79 1k8hA8 TYR 65 HB2 0.11 0.25 -0.52 -0.04 3.06 2.86 1k8hA8 TYR 65 HB3 0.10 -0.12 -0.31 -0.04 2.98 2.61 1k8hA8 TYR 65 HD2 0.04 0.14 -0.01 -0.04 7.15 7.27 1k8hA8 TYR 65 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.83 1k8hA8 ILE 66 H -0.09 0.15 -0.03 -0.55 8.25 7.72 1k8hA8 ILE 66 HA -0.28 0.16 0.70 -0.75 4.18 3.99 1k8hA8 ILE 66 HB -0.26 -0.05 0.02 -0.04 1.89 1.55 1k8hA8 ILE 66 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.32 1k8hA8 ILE 66 HG13 -0.04 0.02 -0.15 -0.04 1.21 1.00 1k8hA8 ILE 66 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1k8hA8 ILE 66 HD13 -0.12 0.01 0.02 -0.04 0.88 0.74 1k8hA8 ALA 67 H -0.04 0.34 0.12 -0.55 8.40 8.27 1k8hA8 ALA 67 HA -0.01 0.14 0.78 -0.75 4.34 4.50 1k8hA8 ALA 67 HB3 0.08 -0.01 -0.00 -0.04 1.41 1.43 1k8hA8 PRO 68 HA 0.04 0.05 0.33 -0.51 4.44 4.35 1k8hA8 PRO 68 HB2 -0.14 -0.01 -0.09 -0.04 2.28 2.00 1k8hA8 PRO 68 HB3 0.07 0.00 0.06 -0.04 2.02 2.12 1k8hA8 PRO 68 HG2 0.27 0.03 -0.03 -0.04 2.03 2.25 1k8hA8 PRO 68 HG3 0.08 0.03 0.00 -0.04 2.03 2.10 1k8hA8 PRO 68 HD2 -0.03 0.10 0.00 -0.04 3.68 3.71 1k8hA8 PRO 68 HD3 0.02 0.11 -0.29 -0.04 3.65 3.44 1k8hA8 TYR 69 H 0.07 0.14 0.01 -0.55 8.29 7.95 1k8hA8 TYR 69 HA -0.04 -0.10 0.41 -0.75 4.56 4.07 1k8hA8 TYR 69 HB2 -0.02 0.09 -0.32 -0.04 3.06 2.78 1k8hA8 TYR 69 HB3 -0.02 0.03 -0.02 -0.04 2.98 2.93 1k8hA8 TYR 69 HD2 -0.03 -0.04 -0.03 -0.04 7.15 7.01 1k8hA8 TYR 69 HE2 -0.03 -0.09 0.02 -0.04 6.85 6.72 1k8hA8 LYS 70 H 0.09 -0.01 0.14 -0.55 8.42 8.08 1k8hA8 LYS 70 HA 0.12 0.30 0.99 -0.75 4.32 4.97 1k8hA8 LYS 70 HB2 0.15 0.06 0.03 -0.04 1.87 2.07 1k8hA8 LYS 70 HB3 0.09 -0.00 -0.02 -0.04 1.79 1.82 1k8hA8 LYS 70 HG2 0.12 -0.02 0.03 -0.04 1.46 1.56 1k8hA8 LYS 70 HG3 0.08 0.05 -0.03 -0.04 1.46 1.51 1k8hA8 LYS 70 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.58 1k8hA8 LYS 70 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 1k8hA8 LYS 70 HE2 0.08 0.05 -0.05 -0.04 2.99 3.02 1k8hA8 LYS 70 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 1k8hA8 HIS 71 H 0.16 -0.11 0.15 -0.55 8.41 8.07 1k8hA8 HIS 71 HA 0.06 0.16 0.54 -0.75 4.63 4.64 1k8hA8 HIS 71 HB2 0.03 -0.09 -0.13 -0.04 3.26 3.03 1k8hA8 HIS 71 HB3 0.03 0.06 0.18 -0.04 3.20 3.44 1k8hA8 HIS 71 HD2 0.02 -0.02 0.06 -0.04 6.97 6.98 1k8hA8 HIS 71 HE1 0.02 -0.03 0.03 -0.04 7.75 7.73 1k8hA8 ALA 72 H 0.24 -0.11 0.05 -0.55 8.40 8.03 1k8hA8 ALA 72 HA 0.28 0.01 0.29 -0.75 4.34 4.17 1k8hA8 ALA 72 HB3 0.14 0.03 -0.09 -0.04 1.41 1.44 1k8hA8 THR 73 H 0.09 0.07 0.11 -0.55 8.28 8.01 1k8hA8 THR 73 HA 0.02 -0.02 0.37 -0.75 4.39 4.01 1k8hA8 THR 73 HB 0.04 0.14 0.26 -0.04 4.32 4.72 1k8hA8 THR 73 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.19 1k8hA8 ILE 74 H -0.04 0.13 0.04 -0.55 8.25 7.83 1k8hA8 ILE 74 HA -0.00 0.23 0.87 -0.75 4.18 4.53 1k8hA8 ILE 74 HB -0.08 -0.00 -0.17 -0.04 1.89 1.59 1k8hA8 ILE 74 HG12 -0.33 -0.02 -0.10 -0.04 1.49 1.00 1k8hA8 ILE 74 HG13 -0.12 -0.02 0.13 -0.04 1.21 1.16 1k8hA8 ILE 74 HG23 -0.22 0.02 -0.34 -0.04 0.93 0.35 1k8hA8 ILE 74 HD13 -0.33 0.01 -0.09 -0.04 0.88 0.42 1k8hA8 GLU 75 H 0.03 0.26 0.04 -0.55 8.60 8.38 1k8hA8 GLU 75 HA 0.02 0.13 0.95 -0.75 4.29 4.63 1k8hA8 GLU 75 HB2 0.01 0.01 -0.07 -0.04 2.09 1.99 1k8hA8 GLU 75 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 1k8hA8 GLU 75 HG2 0.01 0.02 -0.13 -0.04 2.34 2.21 1k8hA8 GLU 75 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1k8hA8 ASN 76 H 0.02 0.15 0.11 -0.55 8.53 8.26 1k8hA8 ASN 76 HA 0.02 0.03 0.37 -0.75 4.76 4.43 1k8hA8 ASN 76 HB2 0.01 0.09 -0.35 -0.04 2.88 2.59 1k8hA8 ASN 76 HB3 0.00 0.01 0.25 -0.04 2.79 3.02 1k8hA8 ASN 76 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 1k8hA8 ASN 76 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1k8hA8 HIS 77 H 0.10 0.03 -0.05 -0.55 8.41 7.94 1k8hA8 HIS 77 HA -0.02 0.20 0.58 -0.75 4.63 4.64 1k8hA8 HIS 77 HB2 -0.05 -0.02 -0.14 -0.04 3.26 3.01 1k8hA8 HIS 77 HB3 -0.04 0.04 -0.13 -0.04 3.20 3.02 1k8hA8 HIS 77 HD2 -0.04 0.08 -0.21 -0.04 6.97 6.75 1k8hA8 HIS 77 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 1k8hA8 ASP 78 H -0.58 0.15 0.04 -0.55 8.40 7.47 1k8hA8 ASP 78 HA -0.02 0.28 0.97 -0.75 4.63 5.10 1k8hA8 ASP 78 HB2 -0.15 0.07 0.04 -0.04 2.71 2.63 1k8hA8 ASP 78 HB3 -0.09 -0.08 0.24 -0.04 2.70 2.73 1k8hA8 PRO 79 HA 0.07 0.13 0.40 -0.51 4.44 4.54 1k8hA8 PRO 79 HB2 0.05 0.05 0.03 -0.04 2.28 2.38 1k8hA8 PRO 79 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 1k8hA8 PRO 79 HG2 0.04 0.04 -0.02 -0.04 2.03 2.05 1k8hA8 PRO 79 HG3 0.04 0.05 0.01 -0.04 2.03 2.08 1k8hA8 PRO 79 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1k8hA8 PRO 79 HD3 0.06 0.17 -0.18 -0.04 3.65 3.66 1k8hA8 LEU 80 H 0.04 -0.03 -0.48 -0.55 8.37 7.36 1k8hA8 LEU 80 HA 0.09 0.27 0.57 -0.75 4.35 4.53 1k8hA8 LEU 80 HB2 0.05 -0.09 0.09 -0.04 1.64 1.65 1k8hA8 LEU 80 HB3 0.11 -0.02 -0.04 -0.04 1.64 1.65 1k8hA8 LEU 80 HG 0.06 0.04 -0.01 -0.04 1.64 1.69 1k8hA8 LEU 80 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1k8hA8 LEU 80 HD23 0.08 0.00 -0.02 -0.04 0.89 0.91 1k8hA8 ARG 81 H 0.04 0.09 -0.11 -0.55 8.46 7.93 1k8hA8 ARG 81 HA 0.04 0.00 0.28 -0.75 4.34 3.91 1k8hA8 ARG 81 HB2 0.02 0.10 -0.50 -0.04 1.90 1.48 1k8hA8 ARG 81 HB3 0.03 -0.01 0.25 -0.04 1.80 2.03 1k8hA8 ARG 81 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 1k8hA8 ARG 81 HG3 0.02 0.00 -0.05 -0.04 1.67 1.60 1k8hA8 ARG 81 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1k8hA8 ARG 81 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.13 1k8hA8 LYS 82 H 0.08 -0.01 -0.06 -0.55 8.42 7.87 1k8hA8 LYS 82 HA 0.10 0.17 0.45 -0.75 4.32 4.29 1k8hA8 LYS 82 HB2 0.13 -0.04 0.12 -0.04 1.87 2.04 1k8hA8 LYS 82 HB3 0.12 0.04 -0.01 -0.04 1.79 1.89 1k8hA8 LYS 82 HG2 0.10 -0.12 -0.03 -0.04 1.46 1.37 1k8hA8 LYS 82 HG3 0.04 0.00 0.02 -0.04 1.46 1.48 1k8hA8 LYS 82 HD2 0.11 0.06 -0.02 -0.04 1.69 1.80 1k8hA8 LYS 82 HD3 0.24 -0.00 -0.04 -0.04 1.68 1.84 1k8hA8 LYS 82 HE2 0.09 0.02 -0.03 -0.04 2.99 3.02 1k8hA8 LYS 82 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1k8hA8 ARG 83 H 0.14 0.50 0.38 -0.55 8.46 8.93 1k8hA8 ARG 83 HA -0.01 0.12 0.95 -0.75 4.34 4.65 1k8hA8 ARG 83 HB2 -0.01 0.14 0.10 -0.04 1.90 2.08 1k8hA8 ARG 83 HB3 -0.10 -0.07 -0.09 -0.04 1.80 1.50 1k8hA8 ARG 83 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.55 1k8hA8 ARG 83 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.63 1k8hA8 ARG 83 HD2 0.02 0.16 -0.12 -0.04 3.22 3.25 1k8hA8 ARG 83 HD3 0.04 -0.09 -0.09 -0.04 3.22 3.04 1k8hA8 LYS 84 H -0.37 0.16 0.14 -0.55 8.42 7.80 1k8hA8 LYS 84 HA -1.97 0.14 0.93 -0.75 4.32 2.67 1k8hA8 LYS 84 HB2 -1.20 -0.01 -0.00 -0.04 1.87 0.62 1k8hA8 LYS 84 HB3 -0.49 -0.02 0.12 -0.04 1.79 1.35 1k8hA8 LYS 84 HG2 -0.54 0.03 -0.24 -0.04 1.46 0.67 1k8hA8 LYS 84 HG3 -1.52 0.04 -0.02 -0.04 1.46 -0.07 1k8hA8 LYS 84 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 1k8hA8 LYS 84 HD3 0.15 -0.01 -0.04 -0.04 1.68 1.73 1k8hA8 LYS 84 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1k8hA8 LYS 84 HE3 -0.16 -0.02 -0.04 -0.04 2.99 2.73 1k8hA8 LEU 85 H -0.73 0.48 0.30 -0.55 8.37 7.87 1k8hA8 LEU 85 HA -0.24 0.42 0.95 -0.75 4.35 4.72 1k8hA8 LEU 85 HB2 -0.21 0.08 0.05 -0.04 1.64 1.51 1k8hA8 LEU 85 HB3 -0.15 -0.23 -0.08 -0.04 1.64 1.13 1k8hA8 LEU 85 HG -0.27 -0.09 -0.45 -0.04 1.64 0.80 1k8hA8 LEU 85 HD13 -0.16 -0.06 -0.41 -0.04 0.93 0.26 1k8hA8 LEU 85 HD23 -0.10 -0.02 -0.39 -0.04 0.89 0.34 1k8hA8 LEU 86 H -0.16 0.39 0.38 -0.55 8.37 8.44 1k8hA8 LEU 86 HA -0.15 0.11 0.57 -0.75 4.35 4.13 1k8hA8 LEU 86 HB2 -0.12 -0.04 0.13 -0.04 1.64 1.56 1k8hA8 LEU 86 HB3 -0.12 -0.02 0.15 -0.04 1.64 1.60 1k8hA8 LEU 86 HG -0.13 0.06 0.13 -0.04 1.64 1.66 1k8hA8 LEU 86 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.84 1k8hA8 LEU 86 HD23 -0.09 0.00 0.02 -0.04 0.89 0.79 1k8hA8 LEU 87 H -0.12 0.23 0.26 -0.55 8.37 8.20 1k8hA8 LEU 87 HA -0.16 -0.02 0.53 -0.75 4.35 3.94 1k8hA8 LEU 87 HB2 -0.06 -0.03 -0.19 -0.04 1.64 1.32 1k8hA8 LEU 87 HB3 -0.01 0.41 0.19 -0.04 1.64 2.19 1k8hA8 LEU 87 HG 0.16 -0.07 -0.01 -0.04 1.64 1.68 1k8hA8 LEU 87 HD13 0.17 0.07 -0.03 -0.04 0.93 1.10 1k8hA8 LEU 87 HD23 0.08 -0.00 0.28 -0.04 0.89 1.20 1k8hA8 HIS 88 H -0.15 0.06 0.20 -0.55 8.41 7.97 1k8hA8 HIS 88 HA 0.01 0.13 0.48 -0.75 4.63 4.50 1k8hA8 HIS 88 HB2 0.03 -0.10 0.16 -0.04 3.26 3.31 1k8hA8 HIS 88 HB3 0.02 -0.18 0.29 -0.04 3.20 3.28 1k8hA8 HIS 88 HD2 0.01 0.04 0.07 -0.04 6.97 7.04 1k8hA8 HIS 88 HE1 0.00 0.06 0.03 -0.04 7.75 7.80 1k8hA8 LYS 89 H 0.15 0.05 0.26 -0.55 8.42 8.33 1k8hA8 LYS 89 HA 0.08 0.31 0.94 -0.75 4.32 4.90 1k8hA8 LYS 89 HB2 0.06 0.05 0.09 -0.04 1.87 2.04 1k8hA8 LYS 89 HB3 0.06 -0.03 0.12 -0.04 1.79 1.89 1k8hA8 LYS 89 HG2 0.06 -0.01 0.07 -0.04 1.46 1.55 1k8hA8 LYS 89 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 1k8hA8 LYS 89 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 1k8hA8 LYS 89 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 1k8hA8 LYS 89 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 1k8hA8 LYS 89 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1k8hA8 ARG 90 H 0.08 -0.01 0.18 -0.55 8.46 8.15 1k8hA8 ARG 90 HA 0.05 0.18 0.51 -0.75 4.34 4.33 1k8hA8 ARG 90 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.93 1k8hA8 ARG 90 HB3 0.01 0.09 0.05 -0.04 1.80 1.91 1k8hA8 ARG 90 HG2 0.02 -0.12 0.14 -0.04 1.67 1.67 1k8hA8 ARG 90 HG3 -0.02 0.07 0.07 -0.04 1.67 1.76 1k8hA8 ARG 90 HD2 0.01 0.06 0.03 -0.04 3.22 3.27 1k8hA8 ARG 90 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 1k8hA8 GLU 91 H 0.08 0.01 -0.06 -0.55 8.60 8.08 1k8hA8 GLU 91 HA 0.03 0.11 0.38 -0.75 4.29 4.06 1k8hA8 GLU 91 HB2 0.16 -0.09 0.07 -0.04 2.09 2.19 1k8hA8 GLU 91 HB3 0.05 0.08 -0.05 -0.04 1.99 2.04 1k8hA8 GLU 91 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1k8hA8 GLU 91 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 1k8hA8 ILE 92 H 0.15 0.09 -0.45 -0.55 8.25 7.49 1k8hA8 ILE 92 HA 0.35 -0.00 0.17 -0.75 4.18 3.94 1k8hA8 ILE 92 HB 0.12 0.12 -0.16 -0.04 1.89 1.94 1k8hA8 ILE 92 HG12 0.07 0.33 -0.48 -0.04 1.49 1.37 1k8hA8 ILE 92 HG13 0.10 -0.09 -0.52 -0.04 1.21 0.67 1k8hA8 ILE 92 HG23 0.10 0.06 0.06 -0.04 0.93 1.11 1k8hA8 ILE 92 HD13 -0.04 -0.00 -0.78 -0.04 0.88 0.02 1k8hA8 MET 93 H 0.13 0.33 -0.23 -0.55 8.47 8.15 1k8hA8 MET 93 HA 0.20 0.02 0.31 -0.75 4.52 4.30 1k8hA8 MET 93 HB2 0.10 0.08 0.15 -0.04 2.15 2.44 1k8hA8 MET 93 HB3 0.08 0.04 0.11 -0.04 2.03 2.23 1k8hA8 MET 93 HG2 0.07 -0.01 -0.13 -0.04 2.63 2.52 1k8hA8 MET 93 HG3 0.11 -0.03 0.04 -0.04 2.56 2.63 1k8hA8 MET 93 HE3 0.08 0.01 0.04 -0.04 2.10 2.19 1k8hA8 ARG 94 H 0.09 0.39 -0.27 -0.55 8.46 8.12 1k8hA8 ARG 94 HA 0.06 0.02 0.38 -0.75 4.34 4.04 1k8hA8 ARG 94 HB2 0.04 0.21 0.19 -0.04 1.90 2.30 1k8hA8 ARG 94 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 1k8hA8 ARG 94 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 1k8hA8 ARG 94 HG3 0.03 -0.01 0.04 -0.04 1.67 1.68 1k8hA8 ARG 94 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1k8hA8 ARG 94 HD3 0.02 0.04 0.00 -0.04 3.22 3.24 1k8hA8 LEU 95 H 0.07 0.56 0.06 -0.55 8.37 8.51 1k8hA8 LEU 95 HA 0.03 -0.02 0.36 -0.75 4.35 3.97 1k8hA8 LEU 95 HB2 0.04 0.13 0.08 -0.04 1.64 1.84 1k8hA8 LEU 95 HB3 0.08 -0.03 -0.11 -0.04 1.64 1.54 1k8hA8 LEU 95 HG -0.16 -0.02 0.06 -0.04 1.64 1.47 1k8hA8 LEU 95 HD13 -0.89 0.00 -0.02 -0.04 0.93 -0.02 1k8hA8 LEU 95 HD23 -0.12 -0.01 0.00 -0.04 0.89 0.72 1k8hA8 TYR 96 H 0.37 0.63 -0.17 -0.55 8.29 8.57 1k8hA8 TYR 96 HA 0.17 -0.07 0.30 -0.75 4.56 4.21 1k8hA8 TYR 96 HB2 0.14 -0.01 -0.04 -0.04 3.06 3.11 1k8hA8 TYR 96 HB3 0.10 0.08 0.03 -0.04 2.98 3.16 1k8hA8 TYR 96 HD2 0.08 -0.05 0.01 -0.04 7.15 7.14 1k8hA8 TYR 96 HE2 0.05 -0.05 0.02 -0.04 6.85 6.83 1k8hA8 GLY 97 H 0.12 0.55 -0.22 -0.55 8.43 8.34 1k8hA8 GLY 97 HA2 -0.18 -0.04 0.40 -0.51 4.01 3.67 1k8hA8 GLY 97 HA3 -0.02 0.07 0.34 -0.51 4.01 3.90 1k8hA8 LYS 98 H 0.05 0.46 -0.03 -0.55 8.42 8.35 1k8hA8 LYS 98 HA 0.07 -0.01 0.38 -0.75 4.32 4.01 1k8hA8 LYS 98 HB2 0.04 0.10 0.15 -0.04 1.87 2.12 1k8hA8 LYS 98 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.73 1k8hA8 LYS 98 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1k8hA8 LYS 98 HG3 0.06 0.00 0.02 -0.04 1.46 1.50 1k8hA8 LYS 98 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.61 1k8hA8 LYS 98 HD3 0.03 0.05 0.02 -0.04 1.68 1.74 1k8hA8 LYS 98 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1k8hA8 LYS 98 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1k8hA8 VAL 99 H 0.11 0.58 -0.04 -0.55 8.24 8.33 1k8hA8 VAL 99 HA 0.23 -0.01 0.27 -0.75 4.13 3.87 1k8hA8 VAL 99 HB 0.23 -0.05 0.04 -0.04 2.12 2.30 1k8hA8 VAL 99 HG13 0.20 -0.01 -0.32 -0.04 0.97 0.80 1k8hA8 VAL 99 HG23 0.10 -0.05 -0.07 -0.04 0.95 0.89 1k8hA8 GLN 100 H 0.14 0.32 -0.02 -0.55 8.47 8.37 1k8hA8 GLN 100 HA 0.11 0.16 0.45 -0.75 4.36 4.33 1k8hA8 GLN 100 HB2 0.11 -0.01 0.18 -0.04 2.15 2.39 1k8hA8 GLN 100 HB3 -0.22 -0.04 0.13 -0.04 2.02 1.85 1k8hA8 GLN 100 HG2 0.12 0.04 0.08 -0.04 2.40 2.60 1k8hA8 GLN 100 HG3 0.26 -0.06 0.03 -0.04 2.39 2.58 1k8hA8 GLN 100 HE21 -0.17 -0.02 -0.04 -0.04 6.97 6.70 1k8hA8 GLN 100 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.52 1k8hA8 GLU 101 H -0.10 0.27 0.04 -0.55 8.60 8.26 1k8hA8 GLU 101 HA -0.05 -0.04 0.37 -0.75 4.29 3.82 1k8hA8 GLU 101 HB2 -0.10 0.01 0.26 -0.04 2.09 2.22 1k8hA8 GLU 101 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 1k8hA8 GLU 101 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1k8hA8 GLU 101 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.27 1k8hA8 LYS 102 H 0.05 0.34 -0.03 -0.55 8.42 8.23 1k8hA8 LYS 102 HA 0.00 -0.08 0.39 -0.75 4.32 3.88 1k8hA8 LYS 102 HB2 0.14 0.08 0.24 -0.04 1.87 2.29 1k8hA8 LYS 102 HB3 0.18 0.01 0.02 -0.04 1.79 1.96 1k8hA8 LYS 102 HG2 0.03 -0.04 0.09 -0.04 1.46 1.50 1k8hA8 LYS 102 HG3 0.11 -0.09 0.03 -0.04 1.46 1.47 1k8hA8 LYS 102 HD2 0.24 0.00 -0.09 -0.04 1.69 1.80 1k8hA8 LYS 102 HD3 -0.05 0.04 -0.10 -0.04 1.68 1.53 1k8hA8 LYS 102 HE2 0.10 -0.04 -0.02 -0.04 2.99 2.99 1k8hA8 LYS 102 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1k8hA8 GLY 103 H -0.00 0.35 -0.25 -0.55 8.43 7.98 1k8hA8 GLY 103 HA2 -0.10 0.07 0.34 -0.51 4.01 3.80 1k8hA8 GLY 103 HA3 -0.25 0.04 0.87 -0.51 4.01 4.16 1k8hA8 TYR 104 H 0.07 0.46 0.39 -0.55 8.29 8.67 1k8hA8 TYR 104 HA 0.09 0.09 0.93 -0.75 4.56 4.91 1k8hA8 TYR 104 HB2 0.08 -0.09 -0.03 -0.04 3.06 2.98 1k8hA8 TYR 104 HB3 0.09 -0.02 0.07 -0.04 2.98 3.09 1k8hA8 TYR 104 HD2 0.06 0.13 -0.19 -0.04 7.15 7.11 1k8hA8 TYR 104 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.70 1k8hA8 THR 105 H 0.27 0.60 0.32 -0.55 8.28 8.92 1k8hA8 THR 105 HA 0.15 0.18 0.88 -0.75 4.39 4.85 1k8hA8 THR 105 HB 0.11 0.05 -0.14 -0.04 4.32 4.29 1k8hA8 THR 105 HG23 0.09 0.04 -0.14 -0.04 1.22 1.17 1k8hA8 ILE 106 H 0.15 0.21 0.18 -0.55 8.25 8.24 1k8hA8 ILE 106 HA 0.13 0.18 1.00 -0.75 4.18 4.74 1k8hA8 ILE 106 HB 0.12 0.32 0.19 -0.04 1.89 2.47 1k8hA8 ILE 106 HG12 0.18 0.04 -0.28 -0.04 1.49 1.38 1k8hA8 ILE 106 HG13 0.16 -0.04 -0.14 -0.04 1.21 1.15 1k8hA8 ILE 106 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 1k8hA8 ILE 106 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.88 1k8hA8 ILE 107 H 0.07 0.47 0.26 -0.55 8.25 8.50 1k8hA8 ILE 107 HA -0.00 0.09 1.02 -0.75 4.18 4.53 1k8hA8 ILE 107 HB -0.23 0.10 0.13 -0.04 1.89 1.85 1k8hA8 ILE 107 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.38 1k8hA8 ILE 107 HG13 0.00 0.17 0.25 -0.04 1.21 1.59 1k8hA8 ILE 107 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.76 1k8hA8 ILE 107 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 1k8hA8 PRO 108 HA -0.00 0.03 0.48 -0.51 4.44 4.44 1k8hA8 PRO 108 HB2 -0.02 0.05 -0.15 -0.04 2.28 2.11 1k8hA8 PRO 108 HB3 0.01 -0.02 -0.12 -0.04 2.02 1.84 1k8hA8 PRO 108 HG2 -0.15 0.04 0.03 -0.04 2.03 1.91 1k8hA8 PRO 108 HG3 -0.04 0.01 -0.35 -0.04 2.03 1.61 1k8hA8 PRO 108 HD2 -0.32 0.15 0.35 -0.04 3.68 3.82 1k8hA8 PRO 108 HD3 -0.09 -0.09 0.26 -0.04 3.65 3.69 1k8hA8 LEU 109 H -0.01 0.23 0.09 -0.55 8.37 8.14 1k8hA8 LEU 109 HA -0.05 0.22 0.98 -0.75 4.35 4.75 1k8hA8 LEU 109 HB2 -0.01 -0.05 -0.00 -0.04 1.64 1.53 1k8hA8 LEU 109 HB3 0.00 0.26 0.29 -0.04 1.64 2.15 1k8hA8 LEU 109 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 1k8hA8 LEU 109 HD13 -0.02 0.06 0.08 -0.04 0.93 1.00 1k8hA8 LEU 109 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1k8hA8 LYS 110 H 0.01 0.25 0.23 -0.55 8.42 8.35 1k8hA8 LYS 110 HA -0.00 0.20 0.90 -0.75 4.32 4.66 1k8hA8 LYS 110 HB2 -0.02 -0.08 -0.03 -0.04 1.87 1.70 1k8hA8 LYS 110 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 1k8hA8 LYS 110 HG2 -0.02 0.32 0.09 -0.04 1.46 1.81 1k8hA8 LYS 110 HG3 -0.04 0.06 0.00 -0.04 1.46 1.45 1k8hA8 LYS 110 HD2 -0.07 -0.08 -0.02 -0.04 1.69 1.48 1k8hA8 LYS 110 HD3 -0.14 -0.07 -0.05 -0.04 1.68 1.38 1k8hA8 LYS 110 HE2 -0.11 -0.05 -0.03 -0.04 2.99 2.76 1k8hA8 LYS 110 HE3 -0.06 0.11 -0.00 -0.04 2.99 2.99 1k8hA8 LEU 111 H -0.00 0.37 0.03 -0.55 8.37 8.22 1k8hA8 LEU 111 HA 0.06 0.39 1.21 -0.75 4.35 5.24 1k8hA8 LEU 111 HB2 -0.07 -0.00 -0.31 -0.04 1.64 1.22 1k8hA8 LEU 111 HB3 -0.02 -0.13 -0.13 -0.04 1.64 1.31 1k8hA8 LEU 111 HG -0.09 0.01 -0.08 -0.04 1.64 1.43 1k8hA8 LEU 111 HD13 -0.18 -0.01 -0.26 -0.04 0.93 0.44 1k8hA8 LEU 111 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1k8hA8 TYR 112 H -0.02 0.42 0.33 -0.55 8.29 8.47 1k8hA8 TYR 112 HA -0.35 0.16 0.90 -0.75 4.56 4.53 1k8hA8 TYR 112 HB2 -0.07 0.37 0.09 -0.04 3.06 3.40 1k8hA8 TYR 112 HB3 -0.10 -0.10 0.02 -0.04 2.98 2.75 1k8hA8 TYR 112 HD2 -0.01 0.01 -0.16 -0.04 7.15 6.95 1k8hA8 TYR 112 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 1k8hA8 TRP 113 H -0.29 0.43 0.15 -0.55 7.97 7.71 1k8hA8 TRP 113 HA -0.17 0.29 1.28 -0.75 4.62 5.26 1k8hA8 TRP 113 HB2 -0.04 -0.03 -0.62 -0.04 3.23 2.49 1k8hA8 TRP 113 HB3 -0.06 -0.14 -0.78 -0.04 3.23 2.21 1k8hA8 TRP 113 HD1 0.03 -0.03 0.22 -0.04 7.22 7.39 1k8hA8 TRP 113 HE1 0.02 0.06 -0.02 -0.04 10.20 10.22 1k8hA8 TRP 113 HE3 -0.03 -0.09 -0.17 -0.04 7.59 7.27 1k8hA8 TRP 113 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.36 1k8hA8 TRP 113 HZ3 -0.01 -0.06 -0.16 -0.04 7.13 6.86 1k8hA8 TRP 113 HH2 0.00 0.00 -0.04 -0.04 7.19 7.11 1k8hA8 LYS 114 H 0.03 0.38 0.32 -0.55 8.42 8.60 1k8hA8 LYS 114 HA 0.15 0.17 0.91 -0.75 4.32 4.80 1k8hA8 LYS 114 HB2 0.15 0.04 -0.04 -0.04 1.87 1.98 1k8hA8 LYS 114 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1k8hA8 LYS 114 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 1k8hA8 LYS 114 HG3 0.10 -0.02 0.06 -0.04 1.46 1.55 1k8hA8 LYS 114 HD2 0.09 0.01 -0.02 -0.04 1.69 1.73 1k8hA8 LYS 114 HD3 0.14 0.02 -0.02 -0.04 1.68 1.77 1k8hA8 LYS 114 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1k8hA8 LYS 114 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1k8hA8 ASN 115 H 0.05 0.20 0.07 -0.55 8.53 8.30 1k8hA8 ASN 115 HA 0.00 0.05 0.40 -0.75 4.76 4.46 1k8hA8 ASN 115 HB2 0.01 0.01 -0.44 -0.04 2.88 2.41 1k8hA8 ASN 115 HB3 -0.01 0.00 0.18 -0.04 2.79 2.91 1k8hA8 ASN 115 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 1k8hA8 ASN 115 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1k8hA8 ASN 116 H -0.01 0.61 -0.12 -0.55 8.53 8.46 1k8hA8 ASN 116 HA -0.18 0.07 0.24 -0.75 4.76 4.13 1k8hA8 ASN 116 HB2 -0.07 0.20 -0.31 -0.04 2.88 2.66 1k8hA8 ASN 116 HB3 -0.08 -0.04 -0.12 -0.04 2.79 2.51 1k8hA8 ASN 116 HD21 -0.08 -0.00 -0.03 -0.04 7.03 6.88 1k8hA8 ASN 116 HD22 -0.10 -0.04 0.01 -0.04 7.74 7.57 1k8hA8 LYS 117 H 0.00 0.24 0.23 -0.55 8.42 8.33 1k8hA8 LYS 117 HA 0.04 0.16 0.89 -0.75 4.32 4.65 1k8hA8 LYS 117 HB2 -0.02 -0.06 -0.01 -0.04 1.87 1.74 1k8hA8 LYS 117 HB3 0.01 0.16 0.09 -0.04 1.79 2.02 1k8hA8 LYS 117 HG2 -0.02 0.03 0.12 -0.04 1.46 1.55 1k8hA8 LYS 117 HG3 0.02 -0.09 0.26 -0.04 1.46 1.61 1k8hA8 LYS 117 HD2 -0.07 -0.12 0.04 -0.04 1.69 1.50 1k8hA8 LYS 117 HD3 -0.08 0.08 -0.48 -0.04 1.68 1.15 1k8hA8 LYS 117 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.91 1k8hA8 LYS 117 HE3 -0.05 -0.04 -0.00 -0.04 2.99 2.86 1k8hA8 VAL 118 H 0.22 0.21 0.12 -0.55 8.24 8.25 1k8hA8 VAL 118 HA 0.09 0.22 0.56 -0.75 4.13 4.24 1k8hA8 VAL 118 HB -0.03 -0.04 -0.36 -0.04 2.12 1.66 1k8hA8 VAL 118 HG13 -0.27 -0.01 -0.41 -0.04 0.97 0.24 1k8hA8 VAL 118 HG23 0.31 -0.02 -0.16 -0.04 0.95 1.03 1k8hA8 LYS 119 H -0.19 0.57 0.26 -0.55 8.42 8.51 1k8hA8 LYS 119 HA -0.08 0.15 1.11 -0.75 4.32 4.75 1k8hA8 LYS 119 HB2 -0.15 -0.01 0.03 -0.04 1.87 1.69 1k8hA8 LYS 119 HB3 -0.28 0.01 0.22 -0.04 1.79 1.69 1k8hA8 LYS 119 HG2 -0.06 -0.03 -0.04 -0.04 1.46 1.29 1k8hA8 LYS 119 HG3 -0.05 0.17 0.07 -0.04 1.46 1.60 1k8hA8 LYS 119 HD2 -0.06 -0.00 -0.04 -0.04 1.69 1.55 1k8hA8 LYS 119 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1k8hA8 LYS 119 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1k8hA8 LYS 119 HE3 -0.02 -0.03 -0.15 -0.04 2.99 2.74 1k8hA8 VAL 120 H -0.05 0.53 0.23 -0.55 8.24 8.40 1k8hA8 VAL 120 HA -0.01 0.16 0.93 -0.75 4.13 4.45 1k8hA8 VAL 120 HB -0.03 -0.03 -0.05 -0.04 2.12 1.97 1k8hA8 VAL 120 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.65 1k8hA8 VAL 120 HG23 -0.05 -0.02 -0.31 -0.04 0.95 0.52 1k8hA8 LEU 121 H 0.03 0.43 0.13 -0.55 8.37 8.41 1k8hA8 LEU 121 HA 0.04 0.24 1.03 -0.75 4.35 4.90 1k8hA8 LEU 121 HB2 0.06 0.03 0.11 -0.04 1.64 1.80 1k8hA8 LEU 121 HB3 0.04 -0.07 0.20 -0.04 1.64 1.77 1k8hA8 LEU 121 HG 0.04 0.10 0.07 -0.04 1.64 1.81 1k8hA8 LEU 121 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1k8hA8 LEU 121 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 1k8hA8 ILE 122 H 0.07 0.51 0.31 -0.55 8.25 8.58 1k8hA8 ILE 122 HA 0.03 0.12 1.06 -0.75 4.18 4.63 1k8hA8 ILE 122 HB 0.06 0.25 -0.04 -0.04 1.89 2.12 1k8hA8 ILE 122 HG12 0.13 0.11 0.00 -0.04 1.49 1.69 1k8hA8 ILE 122 HG13 0.18 -0.11 -0.13 -0.04 1.21 1.11 1k8hA8 ILE 122 HG23 0.03 -0.03 -0.36 -0.04 0.93 0.53 1k8hA8 ILE 122 HD13 0.02 -0.00 -0.24 -0.04 0.88 0.62 1k8hA8 ALA 123 H 0.03 0.46 0.25 -0.55 8.40 8.60 1k8hA8 ALA 123 HA 0.05 0.18 1.09 -0.75 4.34 4.91 1k8hA8 ALA 123 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1k8hA8 LEU 124 H 0.05 0.65 0.36 -0.55 8.37 8.88 1k8hA8 LEU 124 HA 0.11 0.30 1.08 -0.75 4.35 5.08 1k8hA8 LEU 124 HB2 -0.01 -0.15 0.13 -0.04 1.64 1.56 1k8hA8 LEU 124 HB3 0.09 0.10 0.03 -0.04 1.64 1.82 1k8hA8 LEU 124 HG 0.11 -0.05 -0.20 -0.04 1.64 1.47 1k8hA8 LEU 124 HD13 0.05 -0.03 -0.30 -0.04 0.93 0.60 1k8hA8 LEU 124 HD23 0.25 0.01 -0.20 -0.04 0.89 0.91 1k8hA8 ALA 125 H 0.15 0.36 0.27 -0.55 8.40 8.63 1k8hA8 ALA 125 HA 0.15 0.27 1.00 -0.75 4.34 5.01 1k8hA8 ALA 125 HB3 0.22 -0.02 -0.38 -0.04 1.41 1.19 1k8hA8 LYS 126 H 0.25 0.40 0.20 -0.55 8.42 8.71 1k8hA8 LYS 126 HA 0.29 0.23 0.90 -0.75 4.32 4.98 1k8hA8 LYS 126 HB2 0.40 -0.00 0.06 -0.04 1.87 2.29 1k8hA8 LYS 126 HB3 0.13 -0.03 0.03 -0.04 1.79 1.87 1k8hA8 LYS 126 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.37 1k8hA8 LYS 126 HG3 -0.27 0.29 0.20 -0.04 1.46 1.63 1k8hA8 LYS 126 HD2 0.13 -0.02 -0.00 -0.04 1.69 1.75 1k8hA8 LYS 126 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 1k8hA8 LYS 126 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 1k8hA8 LYS 126 HE3 -0.10 0.02 0.05 -0.04 2.99 2.93 1k8hA8 GLY 127 H 0.02 0.33 0.16 -0.55 8.43 8.39 1k8hA8 GLY 127 HA2 0.16 0.07 0.62 -0.51 4.01 4.35 1k8hA8 GLY 127 HA3 0.08 0.05 0.32 -0.51 4.01 3.95 1k8hA8 LYS 128 H -0.41 0.24 0.11 -0.55 8.42 7.81 1k8hA8 LYS 128 HA -0.05 0.11 0.75 -0.75 4.32 4.38 1k8hA8 LYS 128 HB2 -0.19 0.01 0.08 -0.04 1.87 1.72 1k8hA8 LYS 128 HB3 -0.10 0.02 0.12 -0.04 1.79 1.79 1k8hA8 LYS 128 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1k8hA8 LYS 128 HG3 0.04 0.03 0.00 -0.04 1.46 1.49 1k8hA8 LYS 128 HD2 0.13 0.10 -0.15 -0.04 1.69 1.72 1k8hA8 LYS 128 HD3 0.01 -0.16 0.02 -0.04 1.68 1.51 1k8hA8 LYS 128 HE2 -0.03 -0.07 0.05 -0.04 2.99 2.90 1k8hA8 LYS 128 HE3 0.00 -0.05 0.02 -0.04 2.99 2.91 1k8hA8 LYS 129 H -0.02 0.26 0.10 -0.55 8.42 8.20 1k8hA8 LYS 129 HA 0.00 0.15 0.65 -0.75 4.32 4.37 1k8hA8 LYS 129 HB2 0.01 0.01 -0.01 -0.04 1.87 1.83 1k8hA8 LYS 129 HB3 0.00 0.00 0.05 -0.04 1.79 1.81 1k8hA8 LYS 129 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.37 1k8hA8 LYS 129 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1k8hA8 LYS 129 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1k8hA8 LYS 129 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1k8hA8 LYS 129 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1k8hA8 LYS 129 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1k8hA8 LEU 130 H 0.01 0.02 0.04 -0.55 8.37 7.89 1k8hA8 LEU 130 HA 0.02 0.08 0.48 -0.75 4.35 4.18 1k8hA8 LEU 130 HB2 -0.01 -0.05 0.16 -0.04 1.64 1.70 1k8hA8 LEU 130 HB3 -0.03 0.04 0.06 -0.04 1.64 1.66 1k8hA8 LEU 130 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 1k8hA8 LEU 130 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.79 1k8hA8 LEU 130 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1k8hA8 TYR 131 H 0.08 0.22 0.10 -0.55 8.29 8.13 1k8hA8 TYR 131 HA -0.02 0.06 0.44 -0.75 4.56 4.29 1k8hA8 TYR 131 HB2 -0.04 0.08 -0.59 -0.04 3.06 2.47 1k8hA8 TYR 131 HB3 -0.02 -0.06 -0.02 -0.04 2.98 2.84 1k8hA8 TYR 131 HD2 -0.03 0.01 -0.11 -0.04 7.15 6.98 1k8hA8 TYR 131 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 1k8hA8 ASP 132 H 0.14 0.21 0.15 -0.55 8.40 8.36 1k8hA8 ASP 132 HA 0.10 0.11 0.83 -0.75 4.63 4.91 1k8hA8 ASP 132 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 1k8hA8 ASP 132 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 1k8hA8 ARG 133 H 0.04 0.12 0.09 -0.55 8.46 8.16 1k8hA8 ARG 133 HA 0.01 0.05 0.20 -0.75 4.34 3.84 1k8hA8 ARG 133 HB2 0.02 -0.05 -0.21 -0.04 1.90 1.62 1k8hA8 ARG 133 HB3 0.02 0.19 0.12 -0.04 1.80 2.09 1k8hA8 ARG 133 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1k8hA8 ARG 133 HG3 0.01 -0.00 0.06 -0.04 1.67 1.69 1k8hA8 ARG 133 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 1k8hA8 ARG 133 HD3 0.01 -0.02 0.01 -0.04 3.22 3.19