============================================================================= 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 5.171 14.137 -4.541 -99.200 -91.000 TYR 25 0.840 10.999 -3.011 -1.191 -99.200 -91.000 PHE 47 1.000 -12.569 12.697 -1.228 -99.200 -91.000 PHE 51 1.000 -0.298 9.451 2.879 -99.200 -91.000 TRP 60 1.040 4.846 -3.200 8.816 -99.200 -91.000 TRP6 60 1.020 2.722 -3.624 9.750 -99.200 -91.000 TYR 62 0.840 2.060 1.942 8.683 -99.200 -91.000 TYR 65 0.840 -9.994 10.224 3.885 -99.200 -91.000 TYR 69 0.840 -19.312 -5.129 7.149 -99.200 -91.000 HIS 71 0.900 -24.901 -4.417 6.866 -99.200 -91.000 HIS 77 0.900 -16.785 -3.866 12.468 -99.200 -91.000 HIS 88 0.900 16.011 -11.566 0.201 -99.200 -91.000 TYR 96 0.840 13.942 3.446 8.058 -99.200 -91.000 TYR 104 0.840 14.652 9.509 -3.769 -99.200 -91.000 TYR 112 0.840 -2.914 -7.014 -9.169 -99.200 -91.000 TRP 113 1.040 -8.110 -10.079 -3.244 -99.200 -91.000 TRP6 113 1.020 -8.535 -9.370 -1.040 -99.200 -91.000 TYR 131 0.840 19.179 23.984 -10.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k8hA9 GLY 1 HA2 -0.01 -0.01 0.14 -0.51 4.01 3.62 1k8hA9 GLY 1 HA3 -0.01 0.01 0.17 -0.51 4.01 3.67 1k8hA9 LYS 2 H -0.01 0.14 0.08 -0.55 8.42 8.07 1k8hA9 LYS 2 HA -0.02 -0.03 0.32 -0.75 4.32 3.84 1k8hA9 LYS 2 HB2 -0.01 0.24 -0.09 -0.04 1.87 1.96 1k8hA9 LYS 2 HB3 -0.02 0.00 0.23 -0.04 1.79 1.96 1k8hA9 LYS 2 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1k8hA9 LYS 2 HG3 -0.01 -0.02 -0.20 -0.04 1.46 1.19 1k8hA9 LYS 2 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1k8hA9 LYS 2 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1k8hA9 LYS 2 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1k8hA9 LYS 2 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1k8hA9 SER 3 H -0.02 0.04 -0.31 -0.55 8.46 7.62 1k8hA9 SER 3 HA -0.02 -0.07 0.30 -0.75 4.49 3.95 1k8hA9 SER 3 HB2 -0.03 -0.10 -0.29 -0.04 3.95 3.49 1k8hA9 SER 3 HB3 -0.03 0.16 0.22 -0.04 3.93 4.23 1k8hA9 ASP 4 H -0.01 0.10 0.01 -0.55 8.40 7.95 1k8hA9 ASP 4 HA -0.01 0.19 0.90 -0.75 4.63 4.95 1k8hA9 ASP 4 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 1k8hA9 ASP 4 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 1k8hA9 LYS 5 H -0.00 0.27 0.05 -0.55 8.42 8.18 1k8hA9 LYS 5 HA 0.01 0.11 0.73 -0.75 4.32 4.41 1k8hA9 LYS 5 HB2 -0.02 0.00 -0.13 -0.04 1.87 1.68 1k8hA9 LYS 5 HB3 0.01 0.03 -0.10 -0.04 1.79 1.68 1k8hA9 LYS 5 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1k8hA9 LYS 5 HG3 -0.01 0.04 -0.26 -0.04 1.46 1.19 1k8hA9 LYS 5 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.51 1k8hA9 LYS 5 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 1k8hA9 LYS 5 HE2 -0.02 -0.02 -0.09 -0.04 2.99 2.82 1k8hA9 LYS 5 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 1k8hA9 ILE 6 H 0.02 0.19 0.09 -0.55 8.25 8.00 1k8hA9 ILE 6 HA 0.09 0.17 0.97 -0.75 4.18 4.66 1k8hA9 ILE 6 HB -0.02 0.02 0.09 -0.04 1.89 1.94 1k8hA9 ILE 6 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.35 1k8hA9 ILE 6 HG13 0.00 -0.07 -0.09 -0.04 1.21 1.01 1k8hA9 ILE 6 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 1k8hA9 ILE 6 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 1k8hA9 ILE 7 H 0.25 0.45 0.19 -0.55 8.25 8.58 1k8hA9 ILE 7 HA 0.08 0.25 0.97 -0.75 4.18 4.73 1k8hA9 ILE 7 HB 0.63 -0.10 0.09 -0.04 1.89 2.47 1k8hA9 ILE 7 HG12 0.22 -0.04 -0.36 -0.04 1.49 1.28 1k8hA9 ILE 7 HG13 0.28 -0.00 -0.09 -0.04 1.21 1.36 1k8hA9 ILE 7 HG23 0.18 0.05 -0.04 -0.04 0.93 1.08 1k8hA9 ILE 7 HD13 0.09 0.08 -0.16 -0.04 0.88 0.84 1k8hA9 PRO 8 HA 0.05 -0.01 0.59 -0.51 4.44 4.56 1k8hA9 PRO 8 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 1k8hA9 PRO 8 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.92 1k8hA9 PRO 8 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1k8hA9 PRO 8 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1k8hA9 PRO 8 HD2 0.02 0.14 0.24 -0.04 3.68 4.03 1k8hA9 PRO 8 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 1k8hA9 ILE 9 H 0.01 0.17 0.18 -0.55 8.25 8.06 1k8hA9 ILE 9 HA -0.11 0.15 0.84 -0.75 4.18 4.30 1k8hA9 ILE 9 HB -0.31 0.34 0.13 -0.04 1.89 2.01 1k8hA9 ILE 9 HG12 -0.45 -0.12 -0.10 -0.04 1.49 0.78 1k8hA9 ILE 9 HG13 -1.09 -0.11 -0.11 -0.04 1.21 -0.14 1k8hA9 ILE 9 HG23 -0.25 -0.02 0.05 -0.04 0.93 0.67 1k8hA9 ILE 9 HD13 -0.30 0.01 -0.39 -0.04 0.88 0.16 1k8hA9 ALA 10 H -0.10 0.09 0.13 -0.55 8.40 7.97 1k8hA9 ALA 10 HA -0.05 0.03 0.41 -0.75 4.34 3.98 1k8hA9 ALA 10 HB3 -0.08 0.04 -0.00 -0.04 1.41 1.33 1k8hA9 GLU 11 H -0.02 0.18 0.20 -0.55 8.60 8.41 1k8hA9 GLU 11 HA 0.00 -0.00 0.33 -0.75 4.29 3.87 1k8hA9 GLU 11 HB2 -0.00 0.30 -0.07 -0.04 2.09 2.27 1k8hA9 GLU 11 HB3 -0.01 -0.06 -0.15 -0.04 1.99 1.74 1k8hA9 GLU 11 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 1k8hA9 GLU 11 HG3 0.01 -0.06 -0.08 -0.04 2.34 2.17 1k8hA9 ASN 12 H 0.01 0.26 0.14 -0.55 8.53 8.40 1k8hA9 ASN 12 HA 0.02 0.08 0.50 -0.75 4.76 4.61 1k8hA9 ASN 12 HB2 0.02 0.10 -0.05 -0.04 2.88 2.90 1k8hA9 ASN 12 HB3 0.03 -0.20 0.10 -0.04 2.79 2.69 1k8hA9 ASN 12 HD21 0.04 -0.24 0.21 -0.04 7.03 7.00 1k8hA9 ASN 12 HD22 0.03 0.00 0.12 -0.04 7.74 7.86 1k8hA9 LYS 13 H 0.04 0.07 0.20 -0.55 8.42 8.18 1k8hA9 LYS 13 HA 0.04 0.13 0.54 -0.75 4.32 4.28 1k8hA9 LYS 13 HB2 0.03 0.03 -0.32 -0.04 1.87 1.56 1k8hA9 LYS 13 HB3 0.03 0.03 0.02 -0.04 1.79 1.84 1k8hA9 LYS 13 HG2 0.03 -0.04 0.12 -0.04 1.46 1.53 1k8hA9 LYS 13 HG3 0.03 0.05 0.15 -0.04 1.46 1.66 1k8hA9 LYS 13 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1k8hA9 LYS 13 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1k8hA9 LYS 13 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1k8hA9 LYS 13 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1k8hA9 GLU 14 H 0.06 0.03 0.18 -0.55 8.60 8.33 1k8hA9 GLU 14 HA 0.08 0.15 0.52 -0.75 4.29 4.29 1k8hA9 GLU 14 HB2 0.08 -0.02 0.17 -0.04 2.09 2.28 1k8hA9 GLU 14 HB3 0.12 0.05 0.04 -0.04 1.99 2.16 1k8hA9 GLU 14 HG2 0.12 0.06 -0.01 -0.04 2.34 2.48 1k8hA9 GLU 14 HG3 0.11 -0.01 0.03 -0.04 2.34 2.44 1k8hA9 ALA 15 H 0.09 0.06 -0.07 -0.55 8.40 7.94 1k8hA9 ALA 15 HA 0.29 0.11 0.17 -0.75 4.34 4.16 1k8hA9 ALA 15 HB3 0.03 0.02 -0.08 -0.04 1.41 1.35 1k8hA9 LYS 16 H 0.08 -0.03 -0.39 -0.55 8.42 7.52 1k8hA9 LYS 16 HA 0.07 0.09 0.32 -0.75 4.32 4.05 1k8hA9 LYS 16 HB2 0.05 0.04 0.03 -0.04 1.87 1.95 1k8hA9 LYS 16 HB3 0.04 0.04 -0.05 -0.04 1.79 1.78 1k8hA9 LYS 16 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 1k8hA9 LYS 16 HG3 0.04 -0.02 0.00 -0.04 1.46 1.45 1k8hA9 LYS 16 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1k8hA9 LYS 16 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 1k8hA9 LYS 16 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1k8hA9 LYS 16 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1k8hA9 ALA 17 H 0.07 0.17 -0.30 -0.55 8.40 7.80 1k8hA9 ALA 17 HA 0.03 0.04 0.48 -0.75 4.34 4.14 1k8hA9 ALA 17 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1k8hA9 LYS 18 H 0.07 0.50 0.08 -0.55 8.42 8.52 1k8hA9 LYS 18 HA -0.12 0.10 0.62 -0.75 4.32 4.16 1k8hA9 LYS 18 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1k8hA9 LYS 18 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 1k8hA9 LYS 18 HG2 -0.13 -0.04 0.05 -0.04 1.46 1.30 1k8hA9 LYS 18 HG3 -0.38 0.01 0.17 -0.04 1.46 1.22 1k8hA9 LYS 18 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.56 1k8hA9 LYS 18 HD3 -0.09 0.06 0.01 -0.04 1.68 1.62 1k8hA9 LYS 18 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1k8hA9 LYS 18 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 1k8hA9 TYR 19 H 0.07 0.32 -0.78 -0.55 8.29 7.35 1k8hA9 TYR 19 HA -0.00 -0.01 0.60 -0.75 4.56 4.39 1k8hA9 TYR 19 HB2 0.02 -0.04 -0.02 -0.04 3.06 2.98 1k8hA9 TYR 19 HB3 0.01 -0.09 -0.12 -0.04 2.98 2.74 1k8hA9 TYR 19 HD2 -0.00 0.04 -0.20 -0.04 7.15 6.95 1k8hA9 TYR 19 HE2 -0.01 -0.08 -0.06 -0.04 6.85 6.66 1k8hA9 ASP 20 H 0.07 0.11 0.15 -0.55 8.40 8.18 1k8hA9 ASP 20 HA 0.06 0.13 0.59 -0.75 4.63 4.65 1k8hA9 ASP 20 HB2 0.03 -0.09 0.19 -0.04 2.71 2.80 1k8hA9 ASP 20 HB3 0.04 0.09 0.04 -0.04 2.70 2.83 1k8hA9 ILE 21 H 0.06 0.15 0.22 -0.55 8.25 8.14 1k8hA9 ILE 21 HA 0.09 0.14 0.53 -0.75 4.18 4.19 1k8hA9 ILE 21 HB 0.05 0.00 0.02 -0.04 1.89 1.92 1k8hA9 ILE 21 HG12 0.05 -0.07 -0.09 -0.04 1.49 1.34 1k8hA9 ILE 21 HG13 0.08 0.08 -0.22 -0.04 1.21 1.10 1k8hA9 ILE 21 HG23 0.05 0.01 -0.15 -0.04 0.93 0.80 1k8hA9 ILE 21 HD13 0.05 0.04 0.11 -0.04 0.88 1.05 1k8hA9 LEU 22 H 0.08 0.33 0.23 -0.55 8.37 8.47 1k8hA9 LEU 22 HA 0.05 0.16 0.85 -0.75 4.35 4.66 1k8hA9 LEU 22 HB2 0.19 0.03 -0.13 -0.04 1.64 1.69 1k8hA9 LEU 22 HB3 0.02 -0.05 0.10 -0.04 1.64 1.66 1k8hA9 LEU 22 HG 0.11 -0.02 -0.05 -0.04 1.64 1.64 1k8hA9 LEU 22 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1k8hA9 LEU 22 HD23 0.08 0.03 0.01 -0.04 0.89 0.96 1k8hA9 GLU 23 H 0.00 0.31 0.29 -0.55 8.60 8.66 1k8hA9 GLU 23 HA 0.01 0.19 0.96 -0.75 4.29 4.69 1k8hA9 GLU 23 HB2 -0.03 0.06 0.06 -0.04 2.09 2.14 1k8hA9 GLU 23 HB3 -0.05 0.05 -0.04 -0.04 1.99 1.90 1k8hA9 GLU 23 HG2 -0.20 0.02 -0.04 -0.04 2.34 2.08 1k8hA9 GLU 23 HG3 -0.13 -0.02 0.14 -0.04 2.34 2.30 1k8hA9 THR 24 H 0.03 0.17 0.21 -0.55 8.28 8.14 1k8hA9 THR 24 HA 0.06 0.08 1.07 -0.75 4.39 4.84 1k8hA9 THR 24 HB 0.05 0.22 0.27 -0.04 4.32 4.81 1k8hA9 THR 24 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.10 1k8hA9 TYR 25 H 0.13 0.61 0.30 -0.55 8.29 8.78 1k8hA9 TYR 25 HA -0.00 0.16 0.86 -0.75 4.56 4.83 1k8hA9 TYR 25 HB2 0.00 0.02 -0.24 -0.04 3.06 2.80 1k8hA9 TYR 25 HB3 0.01 -0.02 -0.13 -0.04 2.98 2.79 1k8hA9 TYR 25 HD2 0.01 0.08 -0.01 -0.04 7.15 7.19 1k8hA9 TYR 25 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.74 1k8hA9 GLU 26 H -0.75 0.16 0.16 -0.55 8.60 7.62 1k8hA9 GLU 26 HA -0.13 0.23 1.08 -0.75 4.29 4.71 1k8hA9 GLU 26 HB2 -0.13 -0.04 -0.03 -0.04 2.09 1.85 1k8hA9 GLU 26 HB3 -0.20 -0.02 0.07 -0.04 1.99 1.80 1k8hA9 GLU 26 HG2 -0.10 0.07 0.08 -0.04 2.34 2.35 1k8hA9 GLU 26 HG3 -0.07 -0.01 -0.03 -0.04 2.34 2.20 1k8hA9 ALA 27 H -0.13 0.53 0.29 -0.55 8.40 8.55 1k8hA9 ALA 27 HA -0.16 0.31 0.94 -0.75 4.34 4.68 1k8hA9 ALA 27 HB3 -0.07 -0.01 -0.12 -0.04 1.41 1.17 1k8hA9 GLY 28 H -0.11 0.34 0.20 -0.55 8.43 8.32 1k8hA9 GLY 28 HA2 -0.08 0.13 1.18 -0.51 4.01 4.73 1k8hA9 GLY 28 HA3 -0.07 0.05 0.38 -0.51 4.01 3.86 1k8hA9 ILE 29 H -0.07 0.34 0.17 -0.55 8.25 8.14 1k8hA9 ILE 29 HA -0.13 0.22 0.67 -0.75 4.18 4.19 1k8hA9 ILE 29 HB -0.01 -0.04 -0.06 -0.04 1.89 1.74 1k8hA9 ILE 29 HG12 -0.09 0.02 -0.23 -0.04 1.49 1.15 1k8hA9 ILE 29 HG13 -0.11 -0.04 -0.31 -0.04 1.21 0.71 1k8hA9 ILE 29 HG23 -0.08 -0.00 -0.17 -0.04 0.93 0.64 1k8hA9 ILE 29 HD13 -0.10 0.03 -0.35 -0.04 0.88 0.42 1k8hA9 VAL 30 H -0.10 0.31 0.17 -0.55 8.24 8.07 1k8hA9 VAL 30 HA 0.00 0.12 1.00 -0.75 4.13 4.50 1k8hA9 VAL 30 HB -0.03 0.07 0.15 -0.04 2.12 2.27 1k8hA9 VAL 30 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 1k8hA9 VAL 30 HG23 -0.09 -0.01 0.21 -0.04 0.95 1.01 1k8hA9 LEU 31 H 0.07 0.11 0.01 -0.55 8.37 8.01 1k8hA9 LEU 31 HA 0.04 0.06 0.31 -0.75 4.35 4.01 1k8hA9 LEU 31 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 1k8hA9 LEU 31 HB3 0.10 -0.12 0.08 -0.04 1.64 1.66 1k8hA9 LEU 31 HG 0.40 -0.00 -0.07 -0.04 1.64 1.92 1k8hA9 LEU 31 HD13 0.18 0.03 -0.13 -0.04 0.93 0.97 1k8hA9 LEU 31 HD23 0.13 0.04 0.06 -0.04 0.89 1.08 1k8hA9 LYS 32 H 0.04 0.06 0.04 -0.55 8.42 8.01 1k8hA9 LYS 32 HA 0.01 0.13 0.67 -0.75 4.32 4.37 1k8hA9 LYS 32 HB2 0.02 -0.03 -0.01 -0.04 1.87 1.82 1k8hA9 LYS 32 HB3 0.03 -0.01 0.13 -0.04 1.79 1.90 1k8hA9 LYS 32 HG2 0.01 -0.05 0.10 -0.04 1.46 1.49 1k8hA9 LYS 32 HG3 0.00 0.33 0.11 -0.04 1.46 1.86 1k8hA9 LYS 32 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1k8hA9 LYS 32 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1k8hA9 LYS 32 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 1k8hA9 LYS 32 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1k8hA9 GLY 33 H 0.01 0.26 0.13 -0.55 8.43 8.28 1k8hA9 GLY 33 HA2 0.02 0.12 0.33 -0.51 4.01 3.97 1k8hA9 GLY 33 HA3 0.03 0.22 1.05 -0.51 4.01 4.80 1k8hA9 SER 34 H 0.04 0.28 0.13 -0.55 8.46 8.37 1k8hA9 SER 34 HA 0.00 0.20 0.76 -0.75 4.49 4.70 1k8hA9 SER 34 HB2 0.04 0.01 0.20 -0.04 3.95 4.15 1k8hA9 SER 34 HB3 0.03 0.06 0.07 -0.04 3.93 4.06 1k8hA9 GLU 35 H 0.04 0.10 -0.60 -0.55 8.60 7.60 1k8hA9 GLU 35 HA 0.11 0.15 0.44 -0.75 4.29 4.24 1k8hA9 GLU 35 HB2 0.11 -0.09 -0.01 -0.04 2.09 2.06 1k8hA9 GLU 35 HB3 0.13 0.10 -0.02 -0.04 1.99 2.16 1k8hA9 GLU 35 HG2 0.07 0.06 -0.04 -0.04 2.34 2.39 1k8hA9 GLU 35 HG3 0.06 -0.05 -0.21 -0.04 2.34 2.10 1k8hA9 VAL 36 H -0.00 0.10 -0.13 -0.55 8.24 7.67 1k8hA9 VAL 36 HA -0.41 0.07 0.30 -0.75 4.13 3.34 1k8hA9 VAL 36 HB -0.27 -0.01 0.03 -0.04 2.12 1.83 1k8hA9 VAL 36 HG13 -0.96 0.04 -0.06 -0.04 0.97 -0.04 1k8hA9 VAL 36 HG23 -0.12 0.01 0.04 -0.04 0.95 0.84 1k8hA9 LYS 37 H -0.09 0.04 -0.37 -0.55 8.42 7.44 1k8hA9 LYS 37 HA -0.11 0.13 0.40 -0.75 4.32 3.98 1k8hA9 LYS 37 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.80 1k8hA9 LYS 37 HB3 -0.03 0.06 -0.08 -0.04 1.79 1.69 1k8hA9 LYS 37 HG2 -0.08 0.05 -0.01 -0.04 1.46 1.38 1k8hA9 LYS 37 HG3 -0.11 -0.03 -0.02 -0.04 1.46 1.26 1k8hA9 LYS 37 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1k8hA9 LYS 37 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.61 1k8hA9 LYS 37 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1k8hA9 LYS 37 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 1k8hA9 SER 38 H 0.04 0.37 -0.14 -0.55 8.46 8.18 1k8hA9 SER 38 HA -0.01 0.01 0.34 -0.75 4.49 4.08 1k8hA9 SER 38 HB2 0.10 0.25 0.26 -0.04 3.95 4.51 1k8hA9 SER 38 HB3 0.11 -0.01 0.02 -0.04 3.93 4.01 1k8hA9 LEU 39 H 0.21 0.51 -0.16 -0.55 8.37 8.38 1k8hA9 LEU 39 HA 0.12 -0.03 0.37 -0.75 4.35 4.05 1k8hA9 LEU 39 HB2 0.70 0.05 0.01 -0.04 1.64 2.36 1k8hA9 LEU 39 HB3 0.10 -0.00 -0.02 -0.04 1.64 1.67 1k8hA9 LEU 39 HG 0.24 0.13 0.07 -0.04 1.64 2.04 1k8hA9 LEU 39 HD13 0.17 -0.03 -0.14 -0.04 0.93 0.88 1k8hA9 LEU 39 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 1k8hA9 ARG 40 H 0.38 0.38 -0.19 -0.55 8.46 8.48 1k8hA9 ARG 40 HA 0.43 -0.01 0.29 -0.75 4.34 4.29 1k8hA9 ARG 40 HB2 -0.05 0.19 0.16 -0.04 1.90 2.16 1k8hA9 ARG 40 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1k8hA9 ARG 40 HG2 0.12 0.03 -0.08 -0.04 1.67 1.70 1k8hA9 ARG 40 HG3 0.09 -0.03 -0.04 -0.04 1.67 1.65 1k8hA9 ARG 40 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.01 1k8hA9 ARG 40 HD3 -0.03 -0.02 -0.11 -0.04 3.22 3.02 1k8hA9 GLU 41 H 0.06 0.57 -0.24 -0.55 8.60 8.44 1k8hA9 GLU 41 HA 0.01 -0.04 0.36 -0.75 4.29 3.87 1k8hA9 GLU 41 HB2 -0.01 0.17 0.14 -0.04 2.09 2.35 1k8hA9 GLU 41 HB3 -0.04 -0.03 -0.00 -0.04 1.99 1.87 1k8hA9 GLU 41 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.27 1k8hA9 GLU 41 HG3 -0.04 -0.08 -0.02 -0.04 2.34 2.16 1k8hA9 LYS 42 H 0.01 0.32 -0.13 -0.55 8.42 8.06 1k8hA9 LYS 42 HA 0.01 0.13 0.42 -0.75 4.32 4.13 1k8hA9 LYS 42 HB2 -0.02 0.21 -0.03 -0.04 1.87 2.00 1k8hA9 LYS 42 HB3 -0.04 -0.13 0.02 -0.04 1.79 1.59 1k8hA9 LYS 42 HG2 -0.03 -0.10 -0.03 -0.04 1.46 1.26 1k8hA9 LYS 42 HG3 -0.01 0.08 -0.09 -0.04 1.46 1.40 1k8hA9 LYS 42 HD2 -0.01 0.05 0.04 -0.04 1.69 1.72 1k8hA9 LYS 42 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1k8hA9 LYS 42 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.85 1k8hA9 LYS 42 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1k8hA9 GLY 43 H 0.03 0.40 0.16 -0.55 8.43 8.48 1k8hA9 GLY 43 HA2 0.02 -0.03 0.77 -0.51 4.01 4.26 1k8hA9 GLY 43 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 1k8hA9 THR 44 H 0.02 0.00 0.17 -0.55 8.28 7.92 1k8hA9 THR 44 HA -0.01 0.21 0.81 -0.75 4.39 4.65 1k8hA9 THR 44 HB 0.00 0.26 -0.01 -0.04 4.32 4.53 1k8hA9 THR 44 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.14 1k8hA9 VAL 45 H -0.02 0.21 0.02 -0.55 8.24 7.90 1k8hA9 VAL 45 HA -0.01 -0.09 0.71 -0.75 4.13 3.99 1k8hA9 VAL 45 HB -0.02 -0.02 0.11 -0.04 2.12 2.14 1k8hA9 VAL 45 HG13 0.01 0.05 -0.02 -0.04 0.97 0.96 1k8hA9 VAL 45 HG23 -0.02 0.00 -0.32 -0.04 0.95 0.57 1k8hA9 SER 46 H -0.04 -0.09 0.03 -0.55 8.46 7.81 1k8hA9 SER 46 HA -0.06 0.03 0.58 -0.75 4.49 4.28 1k8hA9 SER 46 HB2 -0.12 -0.07 0.02 -0.04 3.95 3.74 1k8hA9 SER 46 HB3 -0.15 0.02 -0.04 -0.04 3.93 3.72 1k8hA9 PHE 47 H -0.12 0.13 0.25 -0.55 8.34 8.04 1k8hA9 PHE 47 HA 0.04 -0.01 0.35 -0.75 4.62 4.25 1k8hA9 PHE 47 HB2 -0.21 0.04 -0.48 -0.04 3.15 2.46 1k8hA9 PHE 47 HB3 0.42 0.02 0.17 -0.04 3.06 3.63 1k8hA9 PHE 47 HD2 0.04 -0.04 0.03 -0.04 7.28 7.26 1k8hA9 PHE 47 HE2 0.04 -0.01 0.02 -0.04 7.38 7.39 1k8hA9 PHE 47 HZ 0.04 -0.01 0.02 -0.04 7.32 7.33 1k8hA9 LYS 48 H 0.56 0.15 0.20 -0.55 8.42 8.78 1k8hA9 LYS 48 HA 0.17 0.22 0.93 -0.75 4.32 4.89 1k8hA9 LYS 48 HB2 0.04 -0.04 0.07 -0.04 1.87 1.89 1k8hA9 LYS 48 HB3 0.08 0.09 -0.02 -0.04 1.79 1.90 1k8hA9 LYS 48 HG2 0.11 0.00 0.04 -0.04 1.46 1.56 1k8hA9 LYS 48 HG3 0.27 -0.06 0.16 -0.04 1.46 1.79 1k8hA9 LYS 48 HD2 0.05 0.04 -0.23 -0.04 1.69 1.51 1k8hA9 LYS 48 HD3 0.07 -0.04 -0.00 -0.04 1.68 1.66 1k8hA9 LYS 48 HE2 0.18 -0.01 0.06 -0.04 2.99 3.18 1k8hA9 LYS 48 HE3 0.11 0.03 0.09 -0.04 2.99 3.18 1k8hA9 ASP 49 H -0.03 0.09 0.12 -0.55 8.40 8.03 1k8hA9 ASP 49 HA -0.38 0.08 0.36 -0.75 4.63 3.93 1k8hA9 ASP 49 HB2 -0.81 0.06 -0.44 -0.04 2.71 1.48 1k8hA9 ASP 49 HB3 -0.37 0.10 -0.02 -0.04 2.70 2.38 1k8hA9 SER 50 H -0.30 0.12 0.18 -0.55 8.46 7.92 1k8hA9 SER 50 HA -0.25 0.13 1.19 -0.75 4.49 4.80 1k8hA9 SER 50 HB2 -0.05 0.13 -0.00 -0.04 3.95 3.99 1k8hA9 SER 50 HB3 -0.05 -0.13 0.10 -0.04 3.93 3.81 1k8hA9 PHE 51 H -0.05 0.35 0.33 -0.55 8.34 8.41 1k8hA9 PHE 51 HA 0.03 0.16 1.02 -0.75 4.62 5.09 1k8hA9 PHE 51 HB2 0.03 -0.01 0.02 -0.04 3.15 3.15 1k8hA9 PHE 51 HB3 0.01 0.08 0.17 -0.04 3.06 3.27 1k8hA9 PHE 51 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.20 1k8hA9 PHE 51 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 1k8hA9 PHE 51 HZ -0.05 0.02 -0.06 -0.04 7.32 7.18 1k8hA9 VAL 52 H 0.23 0.34 0.26 -0.55 8.24 8.51 1k8hA9 VAL 52 HA 0.28 0.06 1.07 -0.75 4.13 4.79 1k8hA9 VAL 52 HB 0.11 -0.05 -0.22 -0.04 2.12 1.92 1k8hA9 VAL 52 HG13 0.10 0.04 -0.51 -0.04 0.97 0.55 1k8hA9 VAL 52 HG23 0.14 -0.02 -0.26 -0.04 0.95 0.77 1k8hA9 ARG 53 H 0.44 0.29 0.08 -0.55 8.46 8.73 1k8hA9 ARG 53 HA 0.11 0.16 0.96 -0.75 4.34 4.82 1k8hA9 ARG 53 HB2 0.05 0.02 -0.13 -0.04 1.90 1.80 1k8hA9 ARG 53 HB3 0.24 -0.04 0.00 -0.04 1.80 1.96 1k8hA9 ARG 53 HG2 0.04 -0.02 -0.17 -0.04 1.67 1.47 1k8hA9 ARG 53 HG3 0.04 0.03 -0.03 -0.04 1.67 1.67 1k8hA9 ARG 53 HD2 -0.07 0.03 0.01 -0.04 3.22 3.15 1k8hA9 ARG 53 HD3 -0.11 -0.02 -0.05 -0.04 3.22 3.00 1k8hA9 ILE 54 H 0.10 0.19 0.09 -0.55 8.25 8.07 1k8hA9 ILE 54 HA 0.28 -0.12 0.75 -0.75 4.18 4.33 1k8hA9 ILE 54 HB 0.16 0.04 -0.15 -0.04 1.89 1.90 1k8hA9 ILE 54 HG12 -0.03 0.02 -0.04 -0.04 1.49 1.39 1k8hA9 ILE 54 HG13 0.03 -0.01 0.16 -0.04 1.21 1.35 1k8hA9 ILE 54 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.84 1k8hA9 ILE 54 HD13 0.11 0.00 -0.13 -0.04 0.88 0.82 1k8hA9 GLU 55 H 0.38 0.38 0.30 -0.55 8.60 9.12 1k8hA9 GLU 55 HA 0.24 0.17 0.88 -0.75 4.29 4.83 1k8hA9 GLU 55 HB2 0.30 0.01 -0.02 -0.04 2.09 2.34 1k8hA9 GLU 55 HB3 0.06 0.01 0.01 -0.04 1.99 2.02 1k8hA9 GLU 55 HG2 0.29 0.04 -0.20 -0.04 2.34 2.43 1k8hA9 GLU 55 HG3 -0.33 -0.01 -0.06 -0.04 2.34 1.90 1k8hA9 ASN 56 H 0.00 0.16 0.07 -0.55 8.53 8.22 1k8hA9 ASN 56 HA -0.01 -0.04 0.25 -0.75 4.76 4.21 1k8hA9 ASN 56 HB2 -0.14 0.02 0.14 -0.04 2.88 2.86 1k8hA9 ASN 56 HB3 -0.02 0.02 0.16 -0.04 2.79 2.91 1k8hA9 ASN 56 HD21 -0.15 0.02 0.02 -0.04 7.03 6.87 1k8hA9 ASN 56 HD22 -0.07 -0.00 -0.01 -0.04 7.74 7.62 1k8hA9 GLY 57 H 0.09 0.04 0.07 -0.55 8.43 8.09 1k8hA9 GLY 57 HA2 0.08 -0.04 0.36 -0.51 4.01 3.90 1k8hA9 GLY 57 HA3 0.12 0.18 0.78 -0.51 4.01 4.58 1k8hA9 GLU 58 H 0.21 0.39 0.06 -0.55 8.60 8.71 1k8hA9 GLU 58 HA 0.15 -0.02 0.68 -0.75 4.29 4.35 1k8hA9 GLU 58 HB2 -0.02 0.12 -0.04 -0.04 2.09 2.10 1k8hA9 GLU 58 HB3 0.00 -0.03 0.09 -0.04 1.99 2.00 1k8hA9 GLU 58 HG2 -0.00 -0.19 0.03 -0.04 2.34 2.15 1k8hA9 GLU 58 HG3 0.07 0.23 -0.58 -0.04 2.34 2.02 1k8hA9 ALA 59 H 0.11 0.18 0.01 -0.55 8.40 8.15 1k8hA9 ALA 59 HA 0.24 -0.04 0.59 -0.75 4.34 4.38 1k8hA9 ALA 59 HB3 0.21 0.02 -0.09 -0.04 1.41 1.51 1k8hA9 TRP 60 H 0.35 0.21 0.20 -0.55 7.97 8.18 1k8hA9 TRP 60 HA -0.05 0.03 0.99 -0.75 4.62 4.84 1k8hA9 TRP 60 HB2 0.15 0.15 0.25 -0.04 3.23 3.74 1k8hA9 TRP 60 HB3 -0.20 -0.02 -0.00 -0.04 3.23 2.98 1k8hA9 TRP 60 HD1 0.07 0.04 -0.08 -0.04 7.22 7.21 1k8hA9 TRP 60 HE1 0.03 0.01 -0.09 -0.04 10.20 10.11 1k8hA9 TRP 60 HE3 -0.60 0.07 0.02 -0.04 7.59 7.04 1k8hA9 TRP 60 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.35 1k8hA9 TRP 60 HZ3 -0.15 -0.05 -0.34 -0.04 7.13 6.55 1k8hA9 TRP 60 HH2 -0.02 0.01 -0.13 -0.04 7.19 7.01 1k8hA9 LEU 61 H -0.05 0.57 0.29 -0.55 8.37 8.64 1k8hA9 LEU 61 HA 0.12 0.14 1.03 -0.75 4.35 4.88 1k8hA9 LEU 61 HB2 -0.05 -0.04 -0.22 -0.04 1.64 1.29 1k8hA9 LEU 61 HB3 -0.05 -0.07 -0.04 -0.04 1.64 1.44 1k8hA9 LEU 61 HG 0.04 -0.01 -0.17 -0.04 1.64 1.45 1k8hA9 LEU 61 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1k8hA9 LEU 61 HD23 0.05 0.05 -0.29 -0.04 0.89 0.67 1k8hA9 TYR 62 H 0.29 0.63 0.34 -0.55 8.29 8.99 1k8hA9 TYR 62 HA 0.14 0.10 1.10 -0.75 4.56 5.15 1k8hA9 TYR 62 HB2 0.13 0.01 0.11 -0.04 3.06 3.27 1k8hA9 TYR 62 HB3 0.09 0.04 0.01 -0.04 2.98 3.07 1k8hA9 TYR 62 HD2 0.11 -0.01 -0.09 -0.04 7.15 7.13 1k8hA9 TYR 62 HE2 -0.02 0.08 -0.08 -0.04 6.85 6.79 1k8hA9 ASN 63 H 0.13 0.47 0.33 -0.55 8.53 8.92 1k8hA9 ASN 63 HA 0.01 0.05 1.08 -0.75 4.76 5.15 1k8hA9 ASN 63 HB2 0.04 0.09 0.09 -0.04 2.88 3.06 1k8hA9 ASN 63 HB3 0.02 -0.01 -0.03 -0.04 2.79 2.72 1k8hA9 ASN 63 HD21 0.04 0.13 -0.06 -0.04 7.03 7.11 1k8hA9 ASN 63 HD22 0.00 -0.04 -0.27 -0.04 7.74 7.40 1k8hA9 LEU 64 H -0.02 0.35 -0.02 -0.55 8.37 8.13 1k8hA9 LEU 64 HA 0.09 0.13 0.92 -0.75 4.35 4.74 1k8hA9 LEU 64 HB2 -0.02 0.15 0.24 -0.04 1.64 1.97 1k8hA9 LEU 64 HB3 0.06 -0.02 0.17 -0.04 1.64 1.81 1k8hA9 LEU 64 HG 0.09 0.04 -0.28 -0.04 1.64 1.45 1k8hA9 LEU 64 HD13 0.08 -0.00 -0.17 -0.04 0.93 0.80 1k8hA9 LEU 64 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 1k8hA9 TYR 65 H 0.13 0.13 -0.34 -0.55 8.29 7.66 1k8hA9 TYR 65 HA 0.02 0.06 0.27 -0.75 4.56 4.16 1k8hA9 TYR 65 HB2 -0.04 -0.13 -0.62 -0.04 3.06 2.23 1k8hA9 TYR 65 HB3 0.02 0.06 -0.11 -0.04 2.98 2.90 1k8hA9 TYR 65 HD2 0.06 -0.07 -0.14 -0.04 7.15 6.95 1k8hA9 TYR 65 HE2 -0.11 -0.07 -0.01 -0.04 6.85 6.62 1k8hA9 ILE 66 H 0.05 0.23 0.03 -0.55 8.25 8.01 1k8hA9 ILE 66 HA 0.00 0.06 0.83 -0.75 4.18 4.32 1k8hA9 ILE 66 HB 0.03 0.12 0.05 -0.04 1.89 2.04 1k8hA9 ILE 66 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 1k8hA9 ILE 66 HG13 0.04 0.28 -0.61 -0.04 1.21 0.88 1k8hA9 ILE 66 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 1k8hA9 ILE 66 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.64 1k8hA9 ALA 67 H -0.01 0.01 -0.03 -0.55 8.40 7.82 1k8hA9 ALA 67 HA 0.00 0.23 0.91 -0.75 4.34 4.73 1k8hA9 ALA 67 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1k8hA9 PRO 68 HA 0.06 -0.14 0.55 -0.51 4.44 4.39 1k8hA9 PRO 68 HB2 0.18 -0.06 0.11 -0.04 2.28 2.47 1k8hA9 PRO 68 HB3 0.07 0.03 0.12 -0.04 2.02 2.19 1k8hA9 PRO 68 HG2 0.05 0.03 -0.08 -0.04 2.03 1.98 1k8hA9 PRO 68 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 1k8hA9 PRO 68 HD2 0.01 0.15 0.05 -0.04 3.68 3.85 1k8hA9 PRO 68 HD3 0.02 0.06 -0.27 -0.04 3.65 3.42 1k8hA9 TYR 69 H 0.12 0.03 0.12 -0.55 8.29 8.01 1k8hA9 TYR 69 HA 0.04 -0.06 0.39 -0.75 4.56 4.18 1k8hA9 TYR 69 HB2 0.03 0.07 -0.51 -0.04 3.06 2.61 1k8hA9 TYR 69 HB3 0.13 0.17 -0.08 -0.04 2.98 3.16 1k8hA9 TYR 69 HD2 0.17 0.00 -0.09 -0.04 7.15 7.19 1k8hA9 TYR 69 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 1k8hA9 LYS 70 H -0.01 -0.02 0.12 -0.55 8.42 7.96 1k8hA9 LYS 70 HA 0.05 0.22 0.78 -0.75 4.32 4.61 1k8hA9 LYS 70 HB2 -0.11 -0.01 0.13 -0.04 1.87 1.84 1k8hA9 LYS 70 HB3 -0.08 -0.09 0.15 -0.04 1.79 1.72 1k8hA9 LYS 70 HG2 -0.02 0.06 0.00 -0.04 1.46 1.47 1k8hA9 LYS 70 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 1k8hA9 LYS 70 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1k8hA9 LYS 70 HD3 0.03 0.05 -0.16 -0.04 1.68 1.55 1k8hA9 LYS 70 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 1k8hA9 LYS 70 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1k8hA9 HIS 71 H -0.01 -0.04 0.13 -0.55 8.41 7.95 1k8hA9 HIS 71 HA 0.05 0.10 0.43 -0.75 4.63 4.46 1k8hA9 HIS 71 HB2 0.06 -0.04 0.20 -0.04 3.26 3.44 1k8hA9 HIS 71 HB3 0.04 -0.01 0.14 -0.04 3.20 3.33 1k8hA9 HIS 71 HD2 0.05 0.00 0.03 -0.04 6.97 7.01 1k8hA9 HIS 71 HE1 0.39 -0.03 -0.05 -0.04 7.75 8.02 1k8hA9 ALA 72 H 0.07 0.08 0.14 -0.55 8.40 8.16 1k8hA9 ALA 72 HA 0.02 0.25 0.84 -0.75 4.34 4.69 1k8hA9 ALA 72 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 1k8hA9 THR 73 H -0.03 0.16 0.13 -0.55 8.28 7.99 1k8hA9 THR 73 HA -0.07 0.21 0.60 -0.75 4.39 4.37 1k8hA9 THR 73 HB -0.07 -0.09 0.02 -0.04 4.32 4.14 1k8hA9 THR 73 HG23 -0.08 0.04 0.05 -0.04 1.22 1.19 1k8hA9 ILE 74 H -0.05 0.18 0.04 -0.55 8.25 7.87 1k8hA9 ILE 74 HA -0.02 0.19 0.67 -0.75 4.18 4.26 1k8hA9 ILE 74 HB -0.02 0.06 0.20 -0.04 1.89 2.09 1k8hA9 ILE 74 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.38 1k8hA9 ILE 74 HG13 -0.05 0.03 -0.24 -0.04 1.21 0.91 1k8hA9 ILE 74 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 1k8hA9 ILE 74 HD13 -0.03 0.01 0.01 -0.04 0.88 0.82 1k8hA9 GLU 75 H -0.03 0.01 -0.74 -0.55 8.60 7.29 1k8hA9 GLU 75 HA -0.02 -0.07 0.34 -0.75 4.29 3.79 1k8hA9 GLU 75 HB2 -0.01 0.22 0.11 -0.04 2.09 2.37 1k8hA9 GLU 75 HB3 -0.01 0.01 0.07 -0.04 1.99 2.01 1k8hA9 GLU 75 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 1k8hA9 GLU 75 HG3 -0.01 -0.02 -0.14 -0.04 2.34 2.12 1k8hA9 ASN 76 H -0.04 0.02 0.05 -0.55 8.53 8.01 1k8hA9 ASN 76 HA -0.06 0.16 0.44 -0.75 4.76 4.55 1k8hA9 ASN 76 HB2 -0.11 -0.11 -0.44 -0.04 2.88 2.18 1k8hA9 ASN 76 HB3 -0.19 -0.03 0.11 -0.04 2.79 2.64 1k8hA9 ASN 76 HD21 -0.08 -0.04 0.09 -0.04 7.03 6.96 1k8hA9 ASN 76 HD22 -0.05 -0.01 0.05 -0.04 7.74 7.69 1k8hA9 HIS 77 H 0.02 0.11 0.16 -0.55 8.41 8.16 1k8hA9 HIS 77 HA -0.04 0.22 0.82 -0.75 4.63 4.87 1k8hA9 HIS 77 HB2 -0.10 -0.13 -0.07 -0.04 3.26 2.91 1k8hA9 HIS 77 HB3 -0.08 0.10 -0.08 -0.04 3.20 3.10 1k8hA9 HIS 77 HD2 -0.04 -0.00 0.13 -0.04 6.97 7.01 1k8hA9 HIS 77 HE1 -0.23 -0.02 -0.05 -0.04 7.75 7.40 1k8hA9 ASP 78 H 0.14 0.21 0.14 -0.55 8.40 8.33 1k8hA9 ASP 78 HA 0.04 0.21 0.98 -0.75 4.63 5.10 1k8hA9 ASP 78 HB2 0.06 -0.02 0.09 -0.04 2.71 2.81 1k8hA9 ASP 78 HB3 0.05 0.06 0.01 -0.04 2.70 2.77 1k8hA9 PRO 79 HA 0.00 0.12 0.53 -0.51 4.44 4.58 1k8hA9 PRO 79 HB2 0.03 0.01 0.04 -0.04 2.28 2.33 1k8hA9 PRO 79 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1k8hA9 PRO 79 HG2 0.04 -0.05 0.15 -0.04 2.03 2.13 1k8hA9 PRO 79 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 1k8hA9 PRO 79 HD2 0.04 0.08 0.27 -0.04 3.68 4.02 1k8hA9 PRO 79 HD3 0.03 0.17 0.18 -0.04 3.65 3.99 1k8hA9 LEU 80 H 0.05 0.05 0.05 -0.55 8.37 7.97 1k8hA9 LEU 80 HA 0.07 0.08 0.54 -0.75 4.35 4.28 1k8hA9 LEU 80 HB2 0.06 -0.04 0.15 -0.04 1.64 1.76 1k8hA9 LEU 80 HB3 0.06 0.00 -0.04 -0.04 1.64 1.62 1k8hA9 LEU 80 HG 0.08 0.11 0.17 -0.04 1.64 1.96 1k8hA9 LEU 80 HD13 0.08 -0.02 0.03 -0.04 0.93 0.98 1k8hA9 LEU 80 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1k8hA9 ARG 81 H 0.08 0.45 0.37 -0.55 8.46 8.81 1k8hA9 ARG 81 HA 0.08 0.01 0.42 -0.75 4.34 4.10 1k8hA9 ARG 81 HB2 0.06 -0.06 0.13 -0.04 1.90 2.00 1k8hA9 ARG 81 HB3 0.05 0.27 0.01 -0.04 1.80 2.09 1k8hA9 ARG 81 HG2 0.04 0.22 -0.23 -0.04 1.67 1.67 1k8hA9 ARG 81 HG3 0.05 -0.09 -0.19 -0.04 1.67 1.39 1k8hA9 ARG 81 HD2 0.03 -0.08 -0.10 -0.04 3.22 3.04 1k8hA9 ARG 81 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 1k8hA9 LYS 82 H 0.11 0.23 0.23 -0.55 8.42 8.44 1k8hA9 LYS 82 HA 0.07 0.08 0.92 -0.75 4.32 4.65 1k8hA9 LYS 82 HB2 0.06 0.16 0.18 -0.04 1.87 2.22 1k8hA9 LYS 82 HB3 0.17 -0.04 0.08 -0.04 1.79 1.96 1k8hA9 LYS 82 HG2 0.19 -0.03 0.04 -0.04 1.46 1.61 1k8hA9 LYS 82 HG3 0.15 0.02 -0.07 -0.04 1.46 1.52 1k8hA9 LYS 82 HD2 0.25 0.03 -0.10 -0.04 1.69 1.83 1k8hA9 LYS 82 HD3 0.15 -0.12 -0.23 -0.04 1.68 1.43 1k8hA9 LYS 82 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.03 1k8hA9 LYS 82 HE3 0.08 0.02 -0.06 -0.04 2.99 2.99 1k8hA9 ARG 83 H 0.01 0.70 0.36 -0.55 8.46 8.97 1k8hA9 ARG 83 HA -0.06 0.19 0.88 -0.75 4.34 4.59 1k8hA9 ARG 83 HB2 -0.09 -0.02 -0.06 -0.04 1.90 1.69 1k8hA9 ARG 83 HB3 -0.15 -0.02 -0.06 -0.04 1.80 1.53 1k8hA9 ARG 83 HG2 -0.02 -0.05 -0.11 -0.04 1.67 1.46 1k8hA9 ARG 83 HG3 0.01 0.20 -0.42 -0.04 1.67 1.41 1k8hA9 ARG 83 HD2 0.01 0.05 -0.22 -0.04 3.22 3.01 1k8hA9 ARG 83 HD3 -0.03 -0.01 -0.21 -0.04 3.22 2.93 1k8hA9 LYS 84 H -0.43 0.20 0.15 -0.55 8.42 7.78 1k8hA9 LYS 84 HA -2.14 0.12 0.96 -0.75 4.32 2.51 1k8hA9 LYS 84 HB2 -0.99 0.05 -0.04 -0.04 1.87 0.86 1k8hA9 LYS 84 HB3 -1.40 0.01 -0.00 -0.04 1.79 0.36 1k8hA9 LYS 84 HG2 -0.33 -0.07 0.26 -0.04 1.46 1.27 1k8hA9 LYS 84 HG3 -0.28 0.02 -0.01 -0.04 1.46 1.14 1k8hA9 LYS 84 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.58 1k8hA9 LYS 84 HD3 -0.07 0.07 0.07 -0.04 1.68 1.70 1k8hA9 LYS 84 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1k8hA9 LYS 84 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1k8hA9 LEU 85 H -0.73 0.33 0.24 -0.55 8.37 7.67 1k8hA9 LEU 85 HA -0.23 0.39 0.96 -0.75 4.35 4.72 1k8hA9 LEU 85 HB2 -0.12 -0.00 0.04 -0.04 1.64 1.52 1k8hA9 LEU 85 HB3 -0.14 -0.16 -0.27 -0.04 1.64 1.02 1k8hA9 LEU 85 HG -0.26 0.02 -0.03 -0.04 1.64 1.33 1k8hA9 LEU 85 HD13 -0.03 -0.04 -0.48 -0.04 0.93 0.34 1k8hA9 LEU 85 HD23 -0.17 0.00 -0.45 -0.04 0.89 0.24 1k8hA9 LEU 86 H -0.14 0.47 0.33 -0.55 8.37 8.48 1k8hA9 LEU 86 HA -0.08 0.06 0.48 -0.75 4.35 4.06 1k8hA9 LEU 86 HB2 -0.09 0.06 0.18 -0.04 1.64 1.75 1k8hA9 LEU 86 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.58 1k8hA9 LEU 86 HG -0.04 -0.01 0.18 -0.04 1.64 1.74 1k8hA9 LEU 86 HD13 -0.04 0.00 0.02 -0.04 0.93 0.86 1k8hA9 LEU 86 HD23 -0.05 0.01 0.04 -0.04 0.89 0.85 1k8hA9 LEU 87 H -0.01 0.25 0.21 -0.55 8.37 8.27 1k8hA9 LEU 87 HA -0.05 0.19 0.67 -0.75 4.35 4.41 1k8hA9 LEU 87 HB2 0.08 -0.10 0.02 -0.04 1.64 1.59 1k8hA9 LEU 87 HB3 0.13 -0.05 0.19 -0.04 1.64 1.87 1k8hA9 LEU 87 HG 0.35 -0.07 0.05 -0.04 1.64 1.93 1k8hA9 LEU 87 HD13 -0.22 -0.01 0.19 -0.04 0.93 0.85 1k8hA9 LEU 87 HD23 -0.15 0.05 0.11 -0.04 0.89 0.87 1k8hA9 HIS 88 H 0.15 0.02 0.18 -0.55 8.41 8.21 1k8hA9 HIS 88 HA 0.01 0.26 0.85 -0.75 4.63 4.99 1k8hA9 HIS 88 HB2 0.01 0.08 0.13 -0.04 3.26 3.44 1k8hA9 HIS 88 HB3 0.05 -0.32 0.26 -0.04 3.20 3.14 1k8hA9 HIS 88 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 1k8hA9 HIS 88 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 1k8hA9 LYS 89 H 0.18 -0.10 0.08 -0.55 8.42 8.02 1k8hA9 LYS 89 HA 0.10 0.23 0.41 -0.75 4.32 4.31 1k8hA9 LYS 89 HB2 0.25 0.04 -0.37 -0.04 1.87 1.75 1k8hA9 LYS 89 HB3 0.07 -0.05 0.09 -0.04 1.79 1.86 1k8hA9 LYS 89 HG2 0.07 -0.06 0.12 -0.04 1.46 1.55 1k8hA9 LYS 89 HG3 0.10 0.28 0.32 -0.04 1.46 2.11 1k8hA9 LYS 89 HD2 0.09 0.05 0.07 -0.04 1.69 1.86 1k8hA9 LYS 89 HD3 0.07 -0.07 0.03 -0.04 1.68 1.67 1k8hA9 LYS 89 HE2 0.05 -0.00 0.03 -0.04 2.99 3.03 1k8hA9 LYS 89 HE3 0.04 0.02 0.03 -0.04 2.99 3.05 1k8hA9 ARG 90 H -0.06 0.24 0.12 -0.55 8.46 8.20 1k8hA9 ARG 90 HA -0.01 0.12 0.42 -0.75 4.34 4.11 1k8hA9 ARG 90 HB2 -0.14 0.02 0.18 -0.04 1.90 1.92 1k8hA9 ARG 90 HB3 -0.08 0.05 0.00 -0.04 1.80 1.73 1k8hA9 ARG 90 HG2 -0.02 -0.01 0.09 -0.04 1.67 1.69 1k8hA9 ARG 90 HG3 -0.04 0.05 0.06 -0.04 1.67 1.70 1k8hA9 ARG 90 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1k8hA9 ARG 90 HD3 -0.03 0.05 0.01 -0.04 3.22 3.21 1k8hA9 GLU 91 H -0.03 0.05 -0.07 -0.55 8.60 8.00 1k8hA9 GLU 91 HA 0.02 0.11 0.35 -0.75 4.29 4.01 1k8hA9 GLU 91 HB2 0.21 -0.17 0.13 -0.04 2.09 2.21 1k8hA9 GLU 91 HB3 0.34 0.10 -0.02 -0.04 1.99 2.38 1k8hA9 GLU 91 HG2 0.07 0.07 0.06 -0.04 2.34 2.50 1k8hA9 GLU 91 HG3 0.01 -0.05 0.09 -0.04 2.34 2.35 1k8hA9 ILE 92 H 0.14 0.00 -0.31 -0.55 8.25 7.53 1k8hA9 ILE 92 HA -0.01 0.03 0.24 -0.75 4.18 3.69 1k8hA9 ILE 92 HB 0.10 0.20 0.04 -0.04 1.89 2.19 1k8hA9 ILE 92 HG12 0.30 -0.21 -0.01 -0.04 1.49 1.53 1k8hA9 ILE 92 HG13 0.18 0.42 -0.20 -0.04 1.21 1.56 1k8hA9 ILE 92 HG23 0.12 0.03 -0.37 -0.04 0.93 0.67 1k8hA9 ILE 92 HD13 0.28 0.02 -0.31 -0.04 0.88 0.83 1k8hA9 MET 93 H 0.04 0.38 -0.15 -0.55 8.47 8.19 1k8hA9 MET 93 HA 0.01 0.01 0.34 -0.75 4.52 4.13 1k8hA9 MET 93 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1k8hA9 MET 93 HB3 0.00 -0.00 0.14 -0.04 2.03 2.13 1k8hA9 MET 93 HG2 -0.02 -0.02 0.00 -0.04 2.63 2.55 1k8hA9 MET 93 HG3 -0.02 -0.00 0.01 -0.04 2.56 2.51 1k8hA9 MET 93 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 1k8hA9 ARG 94 H -0.00 0.49 0.02 -0.55 8.46 8.41 1k8hA9 ARG 94 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 1k8hA9 ARG 94 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 1k8hA9 ARG 94 HB3 -0.03 0.01 -0.05 -0.04 1.80 1.69 1k8hA9 ARG 94 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 1k8hA9 ARG 94 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1k8hA9 ARG 94 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 1k8hA9 ARG 94 HD3 -0.01 0.01 0.07 -0.04 3.22 3.25 1k8hA9 LEU 95 H -0.06 0.58 -0.21 -0.55 8.37 8.14 1k8hA9 LEU 95 HA -0.11 -0.04 0.33 -0.75 4.35 3.77 1k8hA9 LEU 95 HB2 -0.22 0.16 0.12 -0.04 1.64 1.66 1k8hA9 LEU 95 HB3 -0.24 -0.04 -0.11 -0.04 1.64 1.21 1k8hA9 LEU 95 HG -0.20 -0.01 0.01 -0.04 1.64 1.40 1k8hA9 LEU 95 HD13 -1.00 -0.03 -0.15 -0.04 0.93 -0.29 1k8hA9 LEU 95 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.56 1k8hA9 TYR 96 H 0.08 0.62 -0.15 -0.55 8.29 8.29 1k8hA9 TYR 96 HA -0.03 -0.04 0.35 -0.75 4.56 4.08 1k8hA9 TYR 96 HB2 -0.01 0.02 0.05 -0.04 3.06 3.08 1k8hA9 TYR 96 HB3 -0.01 0.06 0.16 -0.04 2.98 3.14 1k8hA9 TYR 96 HD2 0.01 0.07 -0.27 -0.04 7.15 6.92 1k8hA9 TYR 96 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 1k8hA9 GLY 97 H 0.18 0.47 -0.06 -0.55 8.43 8.47 1k8hA9 GLY 97 HA2 0.18 0.00 0.37 -0.51 4.01 4.05 1k8hA9 GLY 97 HA3 0.09 0.00 0.32 -0.51 4.01 3.92 1k8hA9 LYS 98 H 0.01 0.38 0.03 -0.55 8.42 8.29 1k8hA9 LYS 98 HA 0.01 -0.01 0.37 -0.75 4.32 3.93 1k8hA9 LYS 98 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 1k8hA9 LYS 98 HB3 -0.08 -0.02 0.04 -0.04 1.79 1.69 1k8hA9 LYS 98 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1k8hA9 LYS 98 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1k8hA9 LYS 98 HD2 -0.12 -0.01 -0.14 -0.04 1.69 1.38 1k8hA9 LYS 98 HD3 0.01 0.01 -0.18 -0.04 1.68 1.48 1k8hA9 LYS 98 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1k8hA9 LYS 98 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1k8hA9 VAL 99 H -0.07 0.34 -0.06 -0.55 8.24 7.89 1k8hA9 VAL 99 HA -0.05 -0.04 0.29 -0.75 4.13 3.58 1k8hA9 VAL 99 HB -0.10 0.08 0.11 -0.04 2.12 2.16 1k8hA9 VAL 99 HG13 -0.02 -0.02 -0.30 -0.04 0.97 0.59 1k8hA9 VAL 99 HG23 -0.18 -0.08 0.03 -0.04 0.95 0.67 1k8hA9 GLN 100 H -0.12 0.32 0.01 -0.55 8.47 8.13 1k8hA9 GLN 100 HA -0.09 0.11 0.46 -0.75 4.36 4.09 1k8hA9 GLN 100 HB2 -0.42 0.23 0.26 -0.04 2.15 2.18 1k8hA9 GLN 100 HB3 -0.23 -0.02 0.02 -0.04 2.02 1.75 1k8hA9 GLN 100 HG2 -0.18 0.04 0.11 -0.04 2.40 2.32 1k8hA9 GLN 100 HG3 -0.44 -0.07 0.08 -0.04 2.39 1.91 1k8hA9 GLN 100 HE21 -0.68 -0.00 0.01 -0.04 6.97 6.25 1k8hA9 GLN 100 HE22 -0.11 -0.03 -0.01 -0.04 7.69 7.50 1k8hA9 GLU 101 H -0.03 0.43 0.02 -0.55 8.60 8.47 1k8hA9 GLU 101 HA -0.00 -0.02 0.42 -0.75 4.29 3.94 1k8hA9 GLU 101 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 1k8hA9 GLU 101 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 1k8hA9 GLU 101 HG2 0.05 -0.07 0.06 -0.04 2.34 2.34 1k8hA9 GLU 101 HG3 0.06 0.15 0.24 -0.04 2.34 2.75 1k8hA9 LYS 102 H 0.04 0.36 0.07 -0.55 8.42 8.33 1k8hA9 LYS 102 HA 0.03 -0.07 0.39 -0.75 4.32 3.92 1k8hA9 LYS 102 HB2 0.07 0.12 0.23 -0.04 1.87 2.25 1k8hA9 LYS 102 HB3 0.17 -0.01 -0.01 -0.04 1.79 1.89 1k8hA9 LYS 102 HG2 0.04 -0.05 0.07 -0.04 1.46 1.48 1k8hA9 LYS 102 HG3 0.07 -0.08 0.01 -0.04 1.46 1.41 1k8hA9 LYS 102 HD2 0.06 0.11 -0.18 -0.04 1.69 1.63 1k8hA9 LYS 102 HD3 0.04 -0.04 0.02 -0.04 1.68 1.65 1k8hA9 LYS 102 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.94 1k8hA9 LYS 102 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.93 1k8hA9 GLY 103 H 0.09 0.35 -0.20 -0.55 8.43 8.12 1k8hA9 GLY 103 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 1k8hA9 GLY 103 HA3 -0.05 0.07 0.87 -0.51 4.01 4.40 1k8hA9 TYR 104 H 0.08 0.59 0.34 -0.55 8.29 8.76 1k8hA9 TYR 104 HA -0.02 0.14 1.04 -0.75 4.56 4.97 1k8hA9 TYR 104 HB2 -0.05 0.07 0.12 -0.04 3.06 3.17 1k8hA9 TYR 104 HB3 -0.05 -0.06 -0.03 -0.04 2.98 2.80 1k8hA9 TYR 104 HD2 -0.02 0.06 -0.22 -0.04 7.15 6.93 1k8hA9 TYR 104 HE2 -0.00 -0.03 -0.19 -0.04 6.85 6.59 1k8hA9 THR 105 H 0.12 0.47 0.29 -0.55 8.28 8.61 1k8hA9 THR 105 HA -0.05 0.18 0.90 -0.75 4.39 4.67 1k8hA9 THR 105 HB -0.16 -0.03 -0.03 -0.04 4.32 4.06 1k8hA9 THR 105 HG23 -0.17 -0.02 -0.02 -0.04 1.22 0.97 1k8hA9 ILE 106 H -0.05 0.23 0.18 -0.55 8.25 8.07 1k8hA9 ILE 106 HA 0.01 0.20 1.01 -0.75 4.18 4.64 1k8hA9 ILE 106 HB 0.03 0.22 0.15 -0.04 1.89 2.25 1k8hA9 ILE 106 HG12 -0.04 -0.04 -0.16 -0.04 1.49 1.20 1k8hA9 ILE 106 HG13 -0.02 0.03 -0.60 -0.04 1.21 0.58 1k8hA9 ILE 106 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 1k8hA9 ILE 106 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 1k8hA9 ILE 107 H 0.03 0.48 0.26 -0.55 8.25 8.47 1k8hA9 ILE 107 HA 0.13 0.00 1.01 -0.75 4.18 4.57 1k8hA9 ILE 107 HB 0.07 0.11 0.02 -0.04 1.89 2.05 1k8hA9 ILE 107 HG12 -0.06 -0.06 -0.24 -0.04 1.49 1.09 1k8hA9 ILE 107 HG13 -0.01 0.10 0.08 -0.04 1.21 1.34 1k8hA9 ILE 107 HG23 0.20 0.04 0.06 -0.04 0.93 1.19 1k8hA9 ILE 107 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 1k8hA9 PRO 108 HA 0.03 0.04 0.49 -0.51 4.44 4.49 1k8hA9 PRO 108 HB2 -0.00 0.08 -0.20 -0.04 2.28 2.12 1k8hA9 PRO 108 HB3 0.02 -0.02 -0.15 -0.04 2.02 1.82 1k8hA9 PRO 108 HG2 0.01 0.18 -0.23 -0.04 2.03 1.95 1k8hA9 PRO 108 HG3 0.08 0.00 -0.45 -0.04 2.03 1.63 1k8hA9 PRO 108 HD2 0.07 0.24 0.31 -0.04 3.68 4.25 1k8hA9 PRO 108 HD3 0.15 -0.13 0.36 -0.04 3.65 4.00 1k8hA9 LEU 109 H -0.01 0.28 0.08 -0.55 8.37 8.17 1k8hA9 LEU 109 HA 0.01 0.15 0.90 -0.75 4.35 4.65 1k8hA9 LEU 109 HB2 0.00 0.31 0.20 -0.04 1.64 2.11 1k8hA9 LEU 109 HB3 0.00 -0.02 0.18 -0.04 1.64 1.76 1k8hA9 LEU 109 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 1k8hA9 LEU 109 HD13 0.03 -0.08 -0.03 -0.04 0.93 0.81 1k8hA9 LEU 109 HD23 0.03 0.03 -0.28 -0.04 0.89 0.63 1k8hA9 LYS 110 H -0.03 0.23 0.21 -0.55 8.42 8.28 1k8hA9 LYS 110 HA -0.04 0.16 0.77 -0.75 4.32 4.46 1k8hA9 LYS 110 HB2 0.05 0.21 0.02 -0.04 1.87 2.12 1k8hA9 LYS 110 HB3 0.02 -0.07 -0.06 -0.04 1.79 1.64 1k8hA9 LYS 110 HG2 -0.00 -0.10 0.23 -0.04 1.46 1.54 1k8hA9 LYS 110 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 1k8hA9 LYS 110 HD2 0.09 -0.01 0.03 -0.04 1.69 1.76 1k8hA9 LYS 110 HD3 0.07 0.06 0.02 -0.04 1.68 1.79 1k8hA9 LYS 110 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 1k8hA9 LYS 110 HE3 0.02 -0.09 0.03 -0.04 2.99 2.91 1k8hA9 LEU 111 H -0.11 0.34 0.04 -0.55 8.37 8.09 1k8hA9 LEU 111 HA -0.35 0.41 1.19 -0.75 4.35 4.85 1k8hA9 LEU 111 HB2 -0.19 -0.02 -0.35 -0.04 1.64 1.03 1k8hA9 LEU 111 HB3 -0.14 -0.13 -0.18 -0.04 1.64 1.15 1k8hA9 LEU 111 HG -0.18 0.02 -0.07 -0.04 1.64 1.36 1k8hA9 LEU 111 HD13 -0.27 -0.02 -0.32 -0.04 0.93 0.28 1k8hA9 LEU 111 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.55 1k8hA9 TYR 112 H -0.70 0.44 0.34 -0.55 8.29 7.81 1k8hA9 TYR 112 HA -0.36 0.16 0.92 -0.75 4.56 4.53 1k8hA9 TYR 112 HB2 -0.07 0.32 0.11 -0.04 3.06 3.38 1k8hA9 TYR 112 HB3 -0.11 -0.21 0.14 -0.04 2.98 2.75 1k8hA9 TYR 112 HD2 -0.01 0.01 -0.23 -0.04 7.15 6.87 1k8hA9 TYR 112 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1k8hA9 TRP 113 H -0.21 0.41 0.18 -0.55 7.97 7.81 1k8hA9 TRP 113 HA 0.08 0.33 1.28 -0.75 4.62 5.56 1k8hA9 TRP 113 HB2 0.02 -0.01 -0.57 -0.04 3.23 2.64 1k8hA9 TRP 113 HB3 0.01 -0.15 -0.76 -0.04 3.23 2.29 1k8hA9 TRP 113 HD1 0.04 -0.04 0.24 -0.04 7.22 7.42 1k8hA9 TRP 113 HE1 0.01 0.05 -0.04 -0.04 10.20 10.18 1k8hA9 TRP 113 HE3 -0.01 -0.11 -0.09 -0.04 7.59 7.34 1k8hA9 TRP 113 HZ2 0.00 -0.01 -0.08 -0.04 7.44 7.31 1k8hA9 TRP 113 HZ3 -0.01 -0.11 -0.12 -0.04 7.13 6.85 1k8hA9 TRP 113 HH2 0.00 0.00 -0.05 -0.04 7.19 7.10 1k8hA9 LYS 114 H 0.26 0.39 0.35 -0.55 8.42 8.88 1k8hA9 LYS 114 HA 0.15 0.21 0.97 -0.75 4.32 4.90 1k8hA9 LYS 114 HB2 0.13 0.01 -0.02 -0.04 1.87 1.95 1k8hA9 LYS 114 HB3 0.15 0.01 0.12 -0.04 1.79 2.03 1k8hA9 LYS 114 HG2 0.05 0.04 -0.13 -0.04 1.46 1.38 1k8hA9 LYS 114 HG3 0.04 -0.02 0.04 -0.04 1.46 1.47 1k8hA9 LYS 114 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.67 1k8hA9 LYS 114 HD3 0.05 0.00 -0.03 -0.04 1.68 1.65 1k8hA9 LYS 114 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1k8hA9 LYS 114 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1k8hA9 ASN 115 H 0.04 0.21 0.10 -0.55 8.53 8.33 1k8hA9 ASN 115 HA 0.00 0.14 0.49 -0.75 4.76 4.64 1k8hA9 ASN 115 HB2 0.03 -0.04 -0.40 -0.04 2.88 2.42 1k8hA9 ASN 115 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 1k8hA9 ASN 115 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1k8hA9 ASN 115 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1k8hA9 ASN 116 H 0.03 0.54 -0.16 -0.55 8.53 8.39 1k8hA9 ASN 116 HA -0.17 0.07 0.25 -0.75 4.76 4.16 1k8hA9 ASN 116 HB2 -0.06 0.19 -0.38 -0.04 2.88 2.59 1k8hA9 ASN 116 HB3 -0.06 -0.06 -0.09 -0.04 2.79 2.53 1k8hA9 ASN 116 HD21 -0.06 0.00 0.01 -0.04 7.03 6.94 1k8hA9 ASN 116 HD22 -0.09 -0.06 0.03 -0.04 7.74 7.58 1k8hA9 LYS 117 H 0.06 0.26 0.24 -0.55 8.42 8.43 1k8hA9 LYS 117 HA 0.11 0.15 0.89 -0.75 4.32 4.72 1k8hA9 LYS 117 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 1k8hA9 LYS 117 HB3 0.06 0.13 0.12 -0.04 1.79 2.07 1k8hA9 LYS 117 HG2 0.02 -0.07 0.17 -0.04 1.46 1.53 1k8hA9 LYS 117 HG3 -0.03 0.07 -0.26 -0.04 1.46 1.21 1k8hA9 LYS 117 HD2 -0.00 0.02 0.01 -0.04 1.69 1.69 1k8hA9 LYS 117 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 1k8hA9 LYS 117 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1k8hA9 LYS 117 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1k8hA9 VAL 118 H 0.27 0.16 0.19 -0.55 8.24 8.32 1k8hA9 VAL 118 HA 0.18 0.26 0.53 -0.75 4.13 4.34 1k8hA9 VAL 118 HB -0.06 -0.04 -0.32 -0.04 2.12 1.66 1k8hA9 VAL 118 HG13 -0.31 -0.01 -0.38 -0.04 0.97 0.23 1k8hA9 VAL 118 HG23 0.28 0.04 -0.01 -0.04 0.95 1.23 1k8hA9 LYS 119 H -0.13 0.61 0.31 -0.55 8.42 8.66 1k8hA9 LYS 119 HA -0.10 0.09 1.10 -0.75 4.32 4.65 1k8hA9 LYS 119 HB2 -0.09 0.04 0.17 -0.04 1.87 1.95 1k8hA9 LYS 119 HB3 -0.19 -0.00 0.07 -0.04 1.79 1.63 1k8hA9 LYS 119 HG2 -0.08 0.07 0.09 -0.04 1.46 1.50 1k8hA9 LYS 119 HG3 -0.03 -0.00 -0.05 -0.04 1.46 1.33 1k8hA9 LYS 119 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1k8hA9 LYS 119 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.49 1k8hA9 LYS 119 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1k8hA9 LYS 119 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1k8hA9 VAL 120 H -0.13 0.49 0.26 -0.55 8.24 8.31 1k8hA9 VAL 120 HA -0.19 0.22 0.97 -0.75 4.13 4.37 1k8hA9 VAL 120 HB -0.12 -0.03 -0.19 -0.04 2.12 1.75 1k8hA9 VAL 120 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.66 1k8hA9 VAL 120 HG23 -0.06 0.00 -0.32 -0.04 0.95 0.53 1k8hA9 LEU 121 H -0.12 0.41 0.14 -0.55 8.37 8.25 1k8hA9 LEU 121 HA -0.05 0.20 1.04 -0.75 4.35 4.79 1k8hA9 LEU 121 HB2 -0.08 0.04 0.10 -0.04 1.64 1.65 1k8hA9 LEU 121 HB3 -0.04 -0.08 0.21 -0.04 1.64 1.69 1k8hA9 LEU 121 HG -0.00 0.12 0.05 -0.04 1.64 1.76 1k8hA9 LEU 121 HD13 -0.02 0.00 0.02 -0.04 0.93 0.88 1k8hA9 LEU 121 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1k8hA9 ILE 122 H 0.02 0.45 0.27 -0.55 8.25 8.43 1k8hA9 ILE 122 HA 0.03 0.14 1.03 -0.75 4.18 4.63 1k8hA9 ILE 122 HB 0.07 0.18 -0.09 -0.04 1.89 2.00 1k8hA9 ILE 122 HG12 0.12 0.04 -0.11 -0.04 1.49 1.50 1k8hA9 ILE 122 HG13 0.14 -0.11 -0.18 -0.04 1.21 1.02 1k8hA9 ILE 122 HG23 0.05 -0.04 -0.43 -0.04 0.93 0.47 1k8hA9 ILE 122 HD13 0.19 0.00 -0.25 -0.04 0.88 0.79 1k8hA9 ALA 123 H 0.04 0.56 0.27 -0.55 8.40 8.73 1k8hA9 ALA 123 HA 0.05 0.11 1.05 -0.75 4.34 4.78 1k8hA9 ALA 123 HB3 0.04 0.01 -0.08 -0.04 1.41 1.33 1k8hA9 LEU 124 H 0.04 0.51 0.36 -0.55 8.37 8.73 1k8hA9 LEU 124 HA 0.04 0.31 1.17 -0.75 4.35 5.12 1k8hA9 LEU 124 HB2 -0.03 0.08 0.24 -0.04 1.64 1.89 1k8hA9 LEU 124 HB3 0.03 0.04 0.06 -0.04 1.64 1.73 1k8hA9 LEU 124 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 1k8hA9 LEU 124 HD13 0.01 0.04 -0.17 -0.04 0.93 0.77 1k8hA9 LEU 124 HD23 -0.11 -0.02 -0.15 -0.04 0.89 0.57 1k8hA9 ALA 125 H 0.08 0.37 0.27 -0.55 8.40 8.57 1k8hA9 ALA 125 HA 0.19 0.21 1.00 -0.75 4.34 4.99 1k8hA9 ALA 125 HB3 0.12 -0.05 -0.30 -0.04 1.41 1.14 1k8hA9 LYS 126 H 0.07 0.39 0.23 -0.55 8.42 8.55 1k8hA9 LYS 126 HA -0.55 0.19 0.75 -0.75 4.32 3.95 1k8hA9 LYS 126 HB2 -0.06 -0.04 0.16 -0.04 1.87 1.88 1k8hA9 LYS 126 HB3 -0.15 0.06 -0.11 -0.04 1.79 1.55 1k8hA9 LYS 126 HG2 -0.36 0.08 -0.02 -0.04 1.46 1.12 1k8hA9 LYS 126 HG3 -1.01 0.00 -0.05 -0.04 1.46 0.36 1k8hA9 LYS 126 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 1k8hA9 LYS 126 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 1k8hA9 LYS 126 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1k8hA9 LYS 126 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.82 1k8hA9 GLY 127 H -0.19 0.38 0.19 -0.55 8.43 8.27 1k8hA9 GLY 127 HA2 0.22 0.04 0.47 -0.51 4.01 4.23 1k8hA9 GLY 127 HA3 0.01 0.04 0.40 -0.51 4.01 3.94 1k8hA9 LYS 128 H 0.02 0.54 0.00 -0.55 8.42 8.43 1k8hA9 LYS 128 HA -0.08 -0.03 0.36 -0.75 4.32 3.82 1k8hA9 LYS 128 HB2 -0.04 0.15 -0.38 -0.04 1.87 1.56 1k8hA9 LYS 128 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.64 1k8hA9 LYS 128 HG2 -0.15 -0.02 0.08 -0.04 1.46 1.33 1k8hA9 LYS 128 HG3 -0.21 0.04 -0.03 -0.04 1.46 1.22 1k8hA9 LYS 128 HD2 -0.08 -0.00 -0.04 -0.04 1.69 1.53 1k8hA9 LYS 128 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1k8hA9 LYS 128 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.85 1k8hA9 LYS 128 HE3 -0.16 0.04 0.02 -0.04 2.99 2.85 1k8hA9 LYS 129 H -0.04 0.15 0.12 -0.55 8.42 8.10 1k8hA9 LYS 129 HA -0.02 0.25 0.91 -0.75 4.32 4.71 1k8hA9 LYS 129 HB2 -0.03 0.03 -0.12 -0.04 1.87 1.71 1k8hA9 LYS 129 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.76 1k8hA9 LYS 129 HG2 -0.02 -0.03 -0.11 -0.04 1.46 1.26 1k8hA9 LYS 129 HG3 0.04 0.01 -0.25 -0.04 1.46 1.22 1k8hA9 LYS 129 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 1k8hA9 LYS 129 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.54 1k8hA9 LYS 129 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1k8hA9 LYS 129 HE3 -0.00 -0.10 0.09 -0.04 2.99 2.94 1k8hA9 LEU 130 H 0.02 0.26 0.06 -0.55 8.37 8.16 1k8hA9 LEU 130 HA 0.02 0.08 0.73 -0.75 4.35 4.43 1k8hA9 LEU 130 HB2 0.01 0.03 0.21 -0.04 1.64 1.84 1k8hA9 LEU 130 HB3 0.00 0.06 0.10 -0.04 1.64 1.76 1k8hA9 LEU 130 HG -0.01 0.02 0.01 -0.04 1.64 1.63 1k8hA9 LEU 130 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1k8hA9 LEU 130 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 1k8hA9 TYR 131 H 0.10 0.15 0.08 -0.55 8.29 8.07 1k8hA9 TYR 131 HA -0.01 0.26 0.91 -0.75 4.56 4.96 1k8hA9 TYR 131 HB2 -0.02 0.01 -0.20 -0.04 3.06 2.81 1k8hA9 TYR 131 HB3 -0.01 -0.03 0.02 -0.04 2.98 2.91 1k8hA9 TYR 131 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 1k8hA9 TYR 131 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 1k8hA9 ASP 132 H 0.11 0.09 0.12 -0.55 8.40 8.18 1k8hA9 ASP 132 HA -0.04 0.23 0.80 -0.75 4.63 4.87 1k8hA9 ASP 132 HB2 0.06 -0.00 0.14 -0.04 2.71 2.87 1k8hA9 ASP 132 HB3 0.03 0.02 0.24 -0.04 2.70 2.94 1k8hA9 ARG 133 H -0.03 0.20 -0.63 -0.55 8.46 7.45 1k8hA9 ARG 133 HA -0.02 0.25 0.63 -0.75 4.34 4.45 1k8hA9 ARG 133 HB2 -0.01 -0.08 -0.14 -0.04 1.90 1.63 1k8hA9 ARG 133 HB3 -0.02 0.03 0.01 -0.04 1.80 1.78 1k8hA9 ARG 133 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1k8hA9 ARG 133 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.67 1k8hA9 ARG 133 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1k8hA9 ARG 133 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16