============================================================================= 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 3.980 13.295 -4.358 -99.200 -91.000 TYR 25 0.840 12.294 -1.792 -2.241 -99.200 -91.000 PHE 47 1.000 -10.641 11.843 -1.542 -99.200 -91.000 PHE 51 1.000 0.496 7.816 6.245 -99.200 -91.000 TRP 60 1.040 4.613 -2.287 9.575 -99.200 -91.000 TRP6 60 1.020 2.534 -2.769 10.577 -99.200 -91.000 TYR 62 0.840 -1.459 4.301 10.315 -99.200 -91.000 TYR 65 0.840 -11.296 9.596 1.977 -99.200 -91.000 TYR 69 0.840 -19.900 -3.146 5.299 -99.200 -91.000 HIS 71 0.900 -16.116 -8.502 10.702 -99.200 -91.000 HIS 77 0.900 -18.127 7.348 15.973 -99.200 -91.000 HIS 88 0.900 15.648 -11.009 1.064 -99.200 -91.000 TYR 96 0.840 15.435 4.394 7.728 -99.200 -91.000 TYR 104 0.840 14.707 9.725 -4.354 -99.200 -91.000 TYR 112 0.840 -2.782 -7.966 -8.451 -99.200 -91.000 TRP 113 1.040 -7.966 -11.450 -3.008 -99.200 -91.000 TRP6 113 1.020 -8.780 -11.178 -0.819 -99.200 -91.000 TYR 131 0.840 10.159 27.896 0.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k8hA10 GLY 1 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.67 1k8hA10 GLY 1 HA3 -0.00 -0.05 0.10 -0.51 4.01 3.55 1k8hA10 LYS 2 H 0.00 0.11 0.04 -0.55 8.42 8.02 1k8hA10 LYS 2 HA 0.00 -0.07 0.43 -0.75 4.32 3.92 1k8hA10 LYS 2 HB2 0.00 -0.03 -0.17 -0.04 1.87 1.62 1k8hA10 LYS 2 HB3 0.00 0.14 0.20 -0.04 1.79 2.09 1k8hA10 LYS 2 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1k8hA10 LYS 2 HG3 0.00 0.13 -0.07 -0.04 1.46 1.48 1k8hA10 LYS 2 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1k8hA10 LYS 2 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1k8hA10 LYS 2 HE2 0.00 0.04 0.08 -0.04 2.99 3.07 1k8hA10 LYS 2 HE3 0.00 -0.03 0.05 -0.04 2.99 2.96 1k8hA10 SER 3 H 0.00 0.05 0.12 -0.55 8.46 8.09 1k8hA10 SER 3 HA 0.01 0.12 0.57 -0.75 4.49 4.44 1k8hA10 SER 3 HB2 0.01 0.02 -0.06 -0.04 3.95 3.88 1k8hA10 SER 3 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1k8hA10 ASP 4 H 0.02 0.01 0.14 -0.55 8.40 8.02 1k8hA10 ASP 4 HA 0.00 0.25 0.95 -0.75 4.63 5.08 1k8hA10 ASP 4 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 1k8hA10 ASP 4 HB3 0.01 -0.08 0.12 -0.04 2.70 2.71 1k8hA10 LYS 5 H 0.02 0.03 0.19 -0.55 8.42 8.11 1k8hA10 LYS 5 HA 0.00 0.17 0.43 -0.75 4.32 4.16 1k8hA10 LYS 5 HB2 -0.01 -0.07 -0.17 -0.04 1.87 1.58 1k8hA10 LYS 5 HB3 -0.04 0.02 0.14 -0.04 1.79 1.87 1k8hA10 LYS 5 HG2 -0.06 -0.03 0.07 -0.04 1.46 1.40 1k8hA10 LYS 5 HG3 -0.03 0.24 0.26 -0.04 1.46 1.89 1k8hA10 LYS 5 HD2 -0.03 0.03 0.00 -0.04 1.69 1.66 1k8hA10 LYS 5 HD3 -0.02 -0.07 -0.07 -0.04 1.68 1.47 1k8hA10 LYS 5 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 1k8hA10 LYS 5 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.90 1k8hA10 ILE 6 H 0.05 0.02 0.17 -0.55 8.25 7.95 1k8hA10 ILE 6 HA 0.18 0.31 1.09 -0.75 4.18 5.00 1k8hA10 ILE 6 HB 0.06 0.03 0.13 -0.04 1.89 2.07 1k8hA10 ILE 6 HG12 0.07 0.08 0.02 -0.04 1.49 1.62 1k8hA10 ILE 6 HG13 0.08 -0.13 -0.14 -0.04 1.21 0.98 1k8hA10 ILE 6 HG23 0.16 0.01 -0.15 -0.04 0.93 0.91 1k8hA10 ILE 6 HD13 0.03 0.01 0.10 -0.04 0.88 0.99 1k8hA10 ILE 7 H 0.42 0.57 0.20 -0.55 8.25 8.89 1k8hA10 ILE 7 HA 0.13 0.24 0.96 -0.75 4.18 4.76 1k8hA10 ILE 7 HB 0.55 -0.10 0.04 -0.04 1.89 2.34 1k8hA10 ILE 7 HG12 0.32 -0.04 -0.31 -0.04 1.49 1.42 1k8hA10 ILE 7 HG13 0.41 -0.00 -0.11 -0.04 1.21 1.47 1k8hA10 ILE 7 HG23 0.14 0.05 -0.02 -0.04 0.93 1.06 1k8hA10 ILE 7 HD13 0.12 0.01 -0.25 -0.04 0.88 0.71 1k8hA10 PRO 8 HA 0.03 -0.03 0.51 -0.51 4.44 4.44 1k8hA10 PRO 8 HB2 -0.06 0.08 -0.05 -0.04 2.28 2.22 1k8hA10 PRO 8 HB3 -0.12 -0.02 0.04 -0.04 2.02 1.88 1k8hA10 PRO 8 HG2 -0.02 0.08 0.15 -0.04 2.03 2.19 1k8hA10 PRO 8 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1k8hA10 PRO 8 HD2 0.03 0.15 0.23 -0.04 3.68 4.05 1k8hA10 PRO 8 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 1k8hA10 ILE 9 H 0.04 0.10 0.16 -0.55 8.25 8.00 1k8hA10 ILE 9 HA -0.11 0.17 0.99 -0.75 4.18 4.47 1k8hA10 ILE 9 HB -0.25 0.43 0.24 -0.04 1.89 2.27 1k8hA10 ILE 9 HG12 -0.56 0.12 -0.27 -0.04 1.49 0.73 1k8hA10 ILE 9 HG13 -0.32 -0.09 -0.01 -0.04 1.21 0.75 1k8hA10 ILE 9 HG23 -0.27 -0.02 0.07 -0.04 0.93 0.68 1k8hA10 ILE 9 HD13 -1.23 -0.10 -0.06 -0.04 0.88 -0.55 1k8hA10 ALA 10 H -0.08 0.15 0.13 -0.55 8.40 8.05 1k8hA10 ALA 10 HA -0.04 0.22 0.46 -0.75 4.34 4.23 1k8hA10 ALA 10 HB3 -0.05 -0.05 0.18 -0.04 1.41 1.45 1k8hA10 GLU 11 H -0.02 0.34 0.17 -0.55 8.60 8.54 1k8hA10 GLU 11 HA -0.01 0.01 0.53 -0.75 4.29 4.06 1k8hA10 GLU 11 HB2 -0.02 -0.00 -0.01 -0.04 2.09 2.02 1k8hA10 GLU 11 HB3 -0.02 0.12 -0.16 -0.04 1.99 1.88 1k8hA10 GLU 11 HG2 -0.02 0.01 -0.08 -0.04 2.34 2.21 1k8hA10 GLU 11 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1k8hA10 ASN 12 H -0.01 0.16 0.10 -0.55 8.53 8.24 1k8hA10 ASN 12 HA -0.03 0.25 0.76 -0.75 4.76 4.99 1k8hA10 ASN 12 HB2 -0.01 0.06 -0.13 -0.04 2.88 2.77 1k8hA10 ASN 12 HB3 -0.01 -0.13 0.09 -0.04 2.79 2.70 1k8hA10 ASN 12 HD21 -0.02 -0.36 0.19 -0.04 7.03 6.80 1k8hA10 ASN 12 HD22 -0.03 0.05 0.12 -0.04 7.74 7.84 1k8hA10 LYS 13 H -0.02 0.11 0.15 -0.55 8.42 8.11 1k8hA10 LYS 13 HA 0.00 0.04 0.36 -0.75 4.32 3.97 1k8hA10 LYS 13 HB2 -0.01 0.24 -0.24 -0.04 1.87 1.82 1k8hA10 LYS 13 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.75 1k8hA10 LYS 13 HG2 0.00 -0.11 0.11 -0.04 1.46 1.42 1k8hA10 LYS 13 HG3 0.00 0.03 0.12 -0.04 1.46 1.57 1k8hA10 LYS 13 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1k8hA10 LYS 13 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1k8hA10 LYS 13 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.89 1k8hA10 LYS 13 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1k8hA10 GLU 14 H 0.00 0.12 0.17 -0.55 8.60 8.34 1k8hA10 GLU 14 HA 0.03 0.14 0.51 -0.75 4.29 4.22 1k8hA10 GLU 14 HB2 -0.00 0.02 0.18 -0.04 2.09 2.25 1k8hA10 GLU 14 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1k8hA10 GLU 14 HG2 0.21 -0.05 -0.00 -0.04 2.34 2.46 1k8hA10 GLU 14 HG3 0.04 0.02 0.07 -0.04 2.34 2.44 1k8hA10 ALA 15 H 0.04 0.04 -0.05 -0.55 8.40 7.88 1k8hA10 ALA 15 HA 0.15 0.12 0.32 -0.75 4.34 4.18 1k8hA10 ALA 15 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.38 1k8hA10 LYS 16 H 0.03 -0.06 -0.34 -0.55 8.42 7.50 1k8hA10 LYS 16 HA 0.02 0.04 0.23 -0.75 4.32 3.86 1k8hA10 LYS 16 HB2 0.02 -0.09 0.03 -0.04 1.87 1.79 1k8hA10 LYS 16 HB3 0.01 0.08 -0.02 -0.04 1.79 1.82 1k8hA10 LYS 16 HG2 0.01 0.07 -0.03 -0.04 1.46 1.46 1k8hA10 LYS 16 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.39 1k8hA10 LYS 16 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1k8hA10 LYS 16 HD3 0.00 0.04 -0.10 -0.04 1.68 1.57 1k8hA10 LYS 16 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1k8hA10 LYS 16 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1k8hA10 ALA 17 H 0.02 0.17 -0.39 -0.55 8.40 7.66 1k8hA10 ALA 17 HA -0.00 -0.03 0.34 -0.75 4.34 3.90 1k8hA10 ALA 17 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 1k8hA10 LYS 18 H 0.03 0.25 -0.03 -0.55 8.42 8.11 1k8hA10 LYS 18 HA -0.05 0.22 0.92 -0.75 4.32 4.66 1k8hA10 LYS 18 HB2 -0.09 -0.02 -0.06 -0.04 1.87 1.66 1k8hA10 LYS 18 HB3 -0.27 -0.17 0.14 -0.04 1.79 1.45 1k8hA10 LYS 18 HG2 -0.21 -0.09 -0.00 -0.04 1.46 1.12 1k8hA10 LYS 18 HG3 -0.17 0.00 -0.07 -0.04 1.46 1.18 1k8hA10 LYS 18 HD2 -0.07 0.14 0.03 -0.04 1.69 1.75 1k8hA10 LYS 18 HD3 -0.08 -0.05 0.00 -0.04 1.68 1.51 1k8hA10 LYS 18 HE2 -0.07 -0.05 0.01 -0.04 2.99 2.83 1k8hA10 LYS 18 HE3 -0.08 0.00 0.04 -0.04 2.99 2.91 1k8hA10 TYR 19 H -0.04 -0.00 0.08 -0.55 8.29 7.78 1k8hA10 TYR 19 HA -0.01 -0.00 0.36 -0.75 4.56 4.16 1k8hA10 TYR 19 HB2 0.00 -0.07 -0.03 -0.04 3.06 2.92 1k8hA10 TYR 19 HB3 0.01 0.00 -0.10 -0.04 2.98 2.84 1k8hA10 TYR 19 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 1k8hA10 TYR 19 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 1k8hA10 ASP 20 H 0.04 0.16 0.35 -0.55 8.40 8.40 1k8hA10 ASP 20 HA 0.05 0.12 0.53 -0.75 4.63 4.58 1k8hA10 ASP 20 HB2 0.02 0.03 0.25 -0.04 2.71 2.96 1k8hA10 ASP 20 HB3 0.05 -0.07 0.08 -0.04 2.70 2.72 1k8hA10 ILE 21 H 0.06 0.14 0.14 -0.55 8.25 8.04 1k8hA10 ILE 21 HA 0.09 0.23 0.55 -0.75 4.18 4.30 1k8hA10 ILE 21 HB 0.06 -0.06 -0.04 -0.04 1.89 1.81 1k8hA10 ILE 21 HG12 0.05 0.06 -0.31 -0.04 1.49 1.24 1k8hA10 ILE 21 HG13 0.06 -0.01 -0.05 -0.04 1.21 1.17 1k8hA10 ILE 21 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 1k8hA10 ILE 21 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.73 1k8hA10 LEU 22 H 0.08 0.49 0.31 -0.55 8.37 8.71 1k8hA10 LEU 22 HA 0.06 0.18 0.91 -0.75 4.35 4.75 1k8hA10 LEU 22 HB2 0.16 0.06 -0.08 -0.04 1.64 1.73 1k8hA10 LEU 22 HB3 0.05 -0.11 0.12 -0.04 1.64 1.66 1k8hA10 LEU 22 HG 0.05 0.01 0.05 -0.04 1.64 1.71 1k8hA10 LEU 22 HD13 0.17 0.01 -0.06 -0.04 0.93 1.01 1k8hA10 LEU 22 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1k8hA10 GLU 23 H 0.05 0.21 0.28 -0.55 8.60 8.59 1k8hA10 GLU 23 HA 0.04 0.23 0.97 -0.75 4.29 4.77 1k8hA10 GLU 23 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 1k8hA10 GLU 23 HB3 0.09 -0.03 -0.01 -0.04 1.99 2.01 1k8hA10 GLU 23 HG2 0.12 -0.02 -0.01 -0.04 2.34 2.38 1k8hA10 GLU 23 HG3 0.02 -0.07 0.19 -0.04 2.34 2.45 1k8hA10 THR 24 H 0.05 0.23 0.23 -0.55 8.28 8.24 1k8hA10 THR 24 HA 0.15 0.14 1.05 -0.75 4.39 4.97 1k8hA10 THR 24 HB 0.06 0.19 0.18 -0.04 4.32 4.70 1k8hA10 THR 24 HG23 0.05 0.00 -0.20 -0.04 1.22 1.03 1k8hA10 TYR 25 H 0.20 0.46 0.31 -0.55 8.29 8.71 1k8hA10 TYR 25 HA 0.00 0.19 0.92 -0.75 4.56 4.93 1k8hA10 TYR 25 HB2 0.02 -0.00 -0.02 -0.04 3.06 3.01 1k8hA10 TYR 25 HB3 0.01 -0.00 0.06 -0.04 2.98 3.01 1k8hA10 TYR 25 HD2 0.02 -0.09 -0.35 -0.04 7.15 6.68 1k8hA10 TYR 25 HE2 0.02 -0.10 -0.14 -0.04 6.85 6.59 1k8hA10 GLU 26 H 0.10 0.15 0.20 -0.55 8.60 8.51 1k8hA10 GLU 26 HA 0.03 0.28 1.07 -0.75 4.29 4.92 1k8hA10 GLU 26 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 1k8hA10 GLU 26 HB3 -0.02 0.05 -0.08 -0.04 1.99 1.90 1k8hA10 GLU 26 HG2 -0.04 -0.08 0.11 -0.04 2.34 2.29 1k8hA10 GLU 26 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1k8hA10 ALA 27 H -0.01 0.51 0.30 -0.55 8.40 8.66 1k8hA10 ALA 27 HA -0.01 0.31 0.94 -0.75 4.34 4.82 1k8hA10 ALA 27 HB3 -0.03 0.01 -0.09 -0.04 1.41 1.26 1k8hA10 GLY 28 H -0.06 0.20 0.20 -0.55 8.43 8.23 1k8hA10 GLY 28 HA2 -0.06 0.26 1.16 -0.51 4.01 4.86 1k8hA10 GLY 28 HA3 -0.05 0.04 0.38 -0.51 4.01 3.87 1k8hA10 ILE 29 H -0.05 0.28 0.15 -0.55 8.25 8.08 1k8hA10 ILE 29 HA -0.11 0.31 0.77 -0.75 4.18 4.40 1k8hA10 ILE 29 HB -0.02 -0.04 -0.06 -0.04 1.89 1.72 1k8hA10 ILE 29 HG12 -0.12 0.04 -0.28 -0.04 1.49 1.09 1k8hA10 ILE 29 HG13 -0.08 -0.06 -0.21 -0.04 1.21 0.82 1k8hA10 ILE 29 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.79 1k8hA10 ILE 29 HD13 -0.08 0.00 -0.19 -0.04 0.88 0.57 1k8hA10 VAL 30 H -0.06 0.23 0.19 -0.55 8.24 8.05 1k8hA10 VAL 30 HA 0.00 0.12 1.02 -0.75 4.13 4.51 1k8hA10 VAL 30 HB -0.03 -0.00 0.02 -0.04 2.12 2.07 1k8hA10 VAL 30 HG13 -0.04 -0.00 0.19 -0.04 0.97 1.07 1k8hA10 VAL 30 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.95 1k8hA10 LEU 31 H 0.04 0.13 0.10 -0.55 8.37 8.10 1k8hA10 LEU 31 HA 0.08 0.01 0.30 -0.75 4.35 3.99 1k8hA10 LEU 31 HB2 0.02 0.11 0.06 -0.04 1.64 1.79 1k8hA10 LEU 31 HB3 0.05 -0.23 0.09 -0.04 1.64 1.52 1k8hA10 LEU 31 HG 0.31 -0.02 -0.04 -0.04 1.64 1.85 1k8hA10 LEU 31 HD13 0.11 0.05 0.09 -0.04 0.93 1.15 1k8hA10 LEU 31 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.73 1k8hA10 LYS 32 H 0.05 -0.11 0.06 -0.55 8.42 7.87 1k8hA10 LYS 32 HA 0.02 0.28 0.79 -0.75 4.32 4.66 1k8hA10 LYS 32 HB2 0.05 -0.12 0.10 -0.04 1.87 1.86 1k8hA10 LYS 32 HB3 0.05 0.00 0.11 -0.04 1.79 1.91 1k8hA10 LYS 32 HG2 0.02 0.33 0.00 -0.04 1.46 1.78 1k8hA10 LYS 32 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 1k8hA10 LYS 32 HD2 0.03 -0.05 0.02 -0.04 1.69 1.66 1k8hA10 LYS 32 HD3 0.02 0.01 0.06 -0.04 1.68 1.74 1k8hA10 LYS 32 HE2 0.02 0.06 0.04 -0.04 2.99 3.06 1k8hA10 LYS 32 HE3 0.03 -0.02 0.03 -0.04 2.99 2.98 1k8hA10 GLY 33 H 0.06 -0.01 0.19 -0.55 8.43 8.13 1k8hA10 GLY 33 HA2 0.03 0.32 0.96 -0.51 4.01 4.81 1k8hA10 GLY 33 HA3 0.06 0.11 0.37 -0.51 4.01 4.03 1k8hA10 SER 34 H 0.11 0.18 0.20 -0.55 8.46 8.40 1k8hA10 SER 34 HA 0.07 0.21 0.71 -0.75 4.49 4.72 1k8hA10 SER 34 HB2 -0.04 0.09 0.21 -0.04 3.95 4.17 1k8hA10 SER 34 HB3 0.28 0.05 0.11 -0.04 3.93 4.33 1k8hA10 GLU 35 H 0.07 -0.08 -0.39 -0.55 8.60 7.65 1k8hA10 GLU 35 HA 0.09 0.17 0.42 -0.75 4.29 4.22 1k8hA10 GLU 35 HB2 0.09 -0.31 0.15 -0.04 2.09 1.98 1k8hA10 GLU 35 HB3 0.23 0.12 -0.04 -0.04 1.99 2.26 1k8hA10 GLU 35 HG2 0.10 0.05 -0.03 -0.04 2.34 2.42 1k8hA10 GLU 35 HG3 0.09 0.08 0.00 -0.04 2.34 2.47 1k8hA10 VAL 36 H 0.08 0.10 -0.15 -0.55 8.24 7.72 1k8hA10 VAL 36 HA -0.19 0.09 0.31 -0.75 4.13 3.59 1k8hA10 VAL 36 HB -0.04 -0.03 0.08 -0.04 2.12 2.09 1k8hA10 VAL 36 HG13 -0.25 0.03 -0.09 -0.04 0.97 0.62 1k8hA10 VAL 36 HG23 -0.18 0.00 0.04 -0.04 0.95 0.77 1k8hA10 LYS 37 H 0.07 0.08 -0.20 -0.55 8.42 7.81 1k8hA10 LYS 37 HA 0.11 0.11 0.45 -0.75 4.32 4.23 1k8hA10 LYS 37 HB2 0.05 0.06 -0.02 -0.04 1.87 1.92 1k8hA10 LYS 37 HB3 0.04 0.01 0.06 -0.04 1.79 1.86 1k8hA10 LYS 37 HG2 0.05 -0.12 0.08 -0.04 1.46 1.43 1k8hA10 LYS 37 HG3 0.03 0.10 -0.00 -0.04 1.46 1.55 1k8hA10 LYS 37 HD2 0.05 0.04 0.02 -0.04 1.69 1.75 1k8hA10 LYS 37 HD3 0.04 -0.00 0.05 -0.04 1.68 1.73 1k8hA10 LYS 37 HE2 0.07 -0.10 0.12 -0.04 2.99 3.04 1k8hA10 LYS 37 HE3 0.08 0.05 0.03 -0.04 2.99 3.11 1k8hA10 SER 38 H 0.05 0.34 -0.09 -0.55 8.46 8.22 1k8hA10 SER 38 HA -0.06 0.04 0.33 -0.75 4.49 4.05 1k8hA10 SER 38 HB2 -0.02 -0.09 0.20 -0.04 3.95 4.00 1k8hA10 SER 38 HB3 -0.11 0.03 0.03 -0.04 3.93 3.84 1k8hA10 LEU 39 H 0.11 0.49 -0.18 -0.55 8.37 8.24 1k8hA10 LEU 39 HA -0.16 -0.01 0.40 -0.75 4.35 3.83 1k8hA10 LEU 39 HB2 -0.63 0.07 0.04 -0.04 1.64 1.08 1k8hA10 LEU 39 HB3 -0.68 -0.04 -0.01 -0.04 1.64 0.87 1k8hA10 LEU 39 HG -0.01 0.04 0.10 -0.04 1.64 1.73 1k8hA10 LEU 39 HD13 -0.13 -0.06 -0.11 -0.04 0.93 0.59 1k8hA10 LEU 39 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.63 1k8hA10 ARG 40 H 0.46 0.43 -0.11 -0.55 8.46 8.69 1k8hA10 ARG 40 HA 0.28 -0.02 0.29 -0.75 4.34 4.13 1k8hA10 ARG 40 HB2 0.31 -0.07 0.03 -0.04 1.90 2.13 1k8hA10 ARG 40 HB3 0.55 0.22 0.19 -0.04 1.80 2.71 1k8hA10 ARG 40 HG2 0.15 0.14 0.24 -0.04 1.67 2.15 1k8hA10 ARG 40 HG3 0.11 0.04 -0.24 -0.04 1.67 1.55 1k8hA10 ARG 40 HD2 0.08 -0.01 -0.07 -0.04 3.22 3.18 1k8hA10 ARG 40 HD3 0.08 -0.03 -0.12 -0.04 3.22 3.10 1k8hA10 GLU 41 H 0.08 0.53 -0.25 -0.55 8.60 8.41 1k8hA10 GLU 41 HA 0.03 -0.04 0.37 -0.75 4.29 3.89 1k8hA10 GLU 41 HB2 -0.03 0.11 0.12 -0.04 2.09 2.25 1k8hA10 GLU 41 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.88 1k8hA10 GLU 41 HG2 0.05 -0.07 0.05 -0.04 2.34 2.32 1k8hA10 GLU 41 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.21 1k8hA10 LYS 42 H -0.06 0.34 -0.13 -0.55 8.42 8.02 1k8hA10 LYS 42 HA -0.05 0.09 0.54 -0.75 4.32 4.15 1k8hA10 LYS 42 HB2 -0.04 -0.06 -0.34 -0.04 1.87 1.40 1k8hA10 LYS 42 HB3 -0.07 -0.07 0.20 -0.04 1.79 1.81 1k8hA10 LYS 42 HG2 -0.03 0.04 0.11 -0.04 1.46 1.53 1k8hA10 LYS 42 HG3 -0.02 0.03 0.12 -0.04 1.46 1.55 1k8hA10 LYS 42 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1k8hA10 LYS 42 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1k8hA10 LYS 42 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 1k8hA10 LYS 42 HE3 -0.00 0.04 0.03 -0.04 2.99 3.01 1k8hA10 GLY 43 H -0.11 0.30 0.15 -0.55 8.43 8.22 1k8hA10 GLY 43 HA2 -0.13 -0.03 0.33 -0.51 4.01 3.68 1k8hA10 GLY 43 HA3 -0.14 -0.04 0.39 -0.51 4.01 3.70 1k8hA10 THR 44 H -0.08 -0.02 0.07 -0.55 8.28 7.71 1k8hA10 THR 44 HA -0.02 0.19 0.67 -0.75 4.39 4.47 1k8hA10 THR 44 HB 0.01 -0.14 0.18 -0.04 4.32 4.33 1k8hA10 THR 44 HG23 -0.05 0.04 -0.13 -0.04 1.22 1.05 1k8hA10 VAL 45 H 0.04 0.07 0.19 -0.55 8.24 7.99 1k8hA10 VAL 45 HA 0.07 0.11 0.49 -0.75 4.13 4.04 1k8hA10 VAL 45 HB 0.01 -0.08 -0.01 -0.04 2.12 2.00 1k8hA10 VAL 45 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 1k8hA10 VAL 45 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1k8hA10 SER 46 H 0.07 -0.09 0.11 -0.55 8.46 8.01 1k8hA10 SER 46 HA -0.01 0.29 0.98 -0.75 4.49 5.00 1k8hA10 SER 46 HB2 0.05 -0.13 0.03 -0.04 3.95 3.86 1k8hA10 SER 46 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 1k8hA10 PHE 47 H -0.04 -0.12 0.11 -0.55 8.34 7.74 1k8hA10 PHE 47 HA -0.29 0.20 0.46 -0.75 4.62 4.23 1k8hA10 PHE 47 HB2 -1.79 0.01 0.09 -0.04 3.15 1.42 1k8hA10 PHE 47 HB3 -0.99 -0.06 0.04 -0.04 3.06 2.00 1k8hA10 PHE 47 HD2 -0.27 0.01 -0.04 -0.04 7.28 6.94 1k8hA10 PHE 47 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.35 1k8hA10 PHE 47 HZ -0.01 0.03 0.00 -0.04 7.32 7.30 1k8hA10 LYS 48 H -0.56 0.17 0.06 -0.55 8.42 7.54 1k8hA10 LYS 48 HA -0.07 0.25 0.95 -0.75 4.32 4.69 1k8hA10 LYS 48 HB2 -0.08 0.02 0.19 -0.04 1.87 1.95 1k8hA10 LYS 48 HB3 -0.24 0.05 0.04 -0.04 1.79 1.59 1k8hA10 LYS 48 HG2 -0.53 -0.06 0.12 -0.04 1.46 0.95 1k8hA10 LYS 48 HG3 -0.09 0.03 0.18 -0.04 1.46 1.54 1k8hA10 LYS 48 HD2 -0.13 0.01 0.05 -0.04 1.69 1.59 1k8hA10 LYS 48 HD3 -0.29 0.02 0.03 -0.04 1.68 1.39 1k8hA10 LYS 48 HE2 -0.85 -0.02 0.03 -0.04 2.99 2.11 1k8hA10 LYS 48 HE3 -0.18 0.01 0.03 -0.04 2.99 2.81 1k8hA10 ASP 49 H 0.11 0.18 -0.22 -0.55 8.40 7.92 1k8hA10 ASP 49 HA 0.16 0.29 0.80 -0.75 4.63 5.12 1k8hA10 ASP 49 HB2 0.50 -0.07 -0.14 -0.04 2.71 2.96 1k8hA10 ASP 49 HB3 0.25 -0.15 0.01 -0.04 2.70 2.76 1k8hA10 SER 50 H 0.05 0.17 0.04 -0.55 8.46 8.18 1k8hA10 SER 50 HA -0.15 0.13 1.18 -0.75 4.49 4.90 1k8hA10 SER 50 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 1k8hA10 SER 50 HB3 -0.03 0.07 0.07 -0.04 3.93 4.00 1k8hA10 PHE 51 H -0.61 0.46 0.35 -0.55 8.34 7.99 1k8hA10 PHE 51 HA 0.01 0.17 1.04 -0.75 4.62 5.09 1k8hA10 PHE 51 HB2 -0.00 0.10 0.09 -0.04 3.15 3.29 1k8hA10 PHE 51 HB3 -0.01 0.01 -0.08 -0.04 3.06 2.93 1k8hA10 PHE 51 HD2 0.03 -0.01 -0.32 -0.04 7.28 6.94 1k8hA10 PHE 51 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 1k8hA10 PHE 51 HZ -0.37 0.00 -0.05 -0.04 7.32 6.85 1k8hA10 VAL 52 H 0.20 0.35 0.23 -0.55 8.24 8.48 1k8hA10 VAL 52 HA 0.23 0.08 1.06 -0.75 4.13 4.75 1k8hA10 VAL 52 HB 0.11 0.06 -0.13 -0.04 2.12 2.12 1k8hA10 VAL 52 HG13 0.07 -0.00 -0.20 -0.04 0.97 0.80 1k8hA10 VAL 52 HG23 0.07 0.04 -0.38 -0.04 0.95 0.64 1k8hA10 ARG 53 H 0.28 0.31 0.09 -0.55 8.46 8.58 1k8hA10 ARG 53 HA 0.11 0.17 0.97 -0.75 4.34 4.83 1k8hA10 ARG 53 HB2 0.23 -0.02 -0.11 -0.04 1.90 1.97 1k8hA10 ARG 53 HB3 0.15 -0.02 -0.05 -0.04 1.80 1.85 1k8hA10 ARG 53 HG2 0.05 0.00 -0.07 -0.04 1.67 1.61 1k8hA10 ARG 53 HG3 0.04 0.00 0.06 -0.04 1.67 1.74 1k8hA10 ARG 53 HD2 -0.04 -0.02 -0.08 -0.04 3.22 3.03 1k8hA10 ARG 53 HD3 -0.07 0.03 -0.02 -0.04 3.22 3.12 1k8hA10 ILE 54 H 0.08 0.19 0.09 -0.55 8.25 8.05 1k8hA10 ILE 54 HA 0.16 0.01 0.69 -0.75 4.18 4.29 1k8hA10 ILE 54 HB 0.06 0.02 -0.13 -0.04 1.89 1.80 1k8hA10 ILE 54 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1k8hA10 ILE 54 HG13 0.07 -0.01 0.16 -0.04 1.21 1.39 1k8hA10 ILE 54 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.71 1k8hA10 ILE 54 HD13 0.18 -0.01 -0.14 -0.04 0.88 0.88 1k8hA10 GLU 55 H 0.23 0.46 0.27 -0.55 8.60 9.02 1k8hA10 GLU 55 HA 0.12 0.16 0.90 -0.75 4.29 4.71 1k8hA10 GLU 55 HB2 0.09 0.03 -0.09 -0.04 2.09 2.07 1k8hA10 GLU 55 HB3 0.22 0.01 -0.03 -0.04 1.99 2.15 1k8hA10 GLU 55 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 1k8hA10 GLU 55 HG3 0.03 -0.06 0.01 -0.04 2.34 2.28 1k8hA10 ASN 56 H -0.00 0.16 0.06 -0.55 8.53 8.21 1k8hA10 ASN 56 HA -0.03 -0.03 0.25 -0.75 4.76 4.20 1k8hA10 ASN 56 HB2 -0.04 0.00 0.15 -0.04 2.88 2.95 1k8hA10 ASN 56 HB3 -0.04 0.03 0.06 -0.04 2.79 2.80 1k8hA10 ASN 56 HD21 -0.11 -0.01 0.00 -0.04 7.03 6.87 1k8hA10 ASN 56 HD22 -0.26 0.03 0.00 -0.04 7.74 7.47 1k8hA10 GLY 57 H 0.04 0.04 0.04 -0.55 8.43 8.00 1k8hA10 GLY 57 HA2 0.03 -0.07 0.34 -0.51 4.01 3.80 1k8hA10 GLY 57 HA3 0.07 0.17 0.78 -0.51 4.01 4.52 1k8hA10 GLU 58 H 0.13 0.38 0.07 -0.55 8.60 8.63 1k8hA10 GLU 58 HA 0.06 0.03 0.65 -0.75 4.29 4.27 1k8hA10 GLU 58 HB2 -0.06 0.11 -0.01 -0.04 2.09 2.09 1k8hA10 GLU 58 HB3 -0.03 0.01 -0.09 -0.04 1.99 1.85 1k8hA10 GLU 58 HG2 -0.01 -0.15 0.00 -0.04 2.34 2.14 1k8hA10 GLU 58 HG3 0.03 0.22 -0.63 -0.04 2.34 1.92 1k8hA10 ALA 59 H 0.01 0.25 0.04 -0.55 8.40 8.15 1k8hA10 ALA 59 HA 0.11 -0.01 0.61 -0.75 4.34 4.30 1k8hA10 ALA 59 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 1k8hA10 TRP 60 H 0.26 0.27 0.14 -0.55 7.97 8.10 1k8hA10 TRP 60 HA 0.01 0.13 1.02 -0.75 4.62 5.03 1k8hA10 TRP 60 HB2 0.05 0.28 0.23 -0.04 3.23 3.75 1k8hA10 TRP 60 HB3 0.04 -0.03 0.01 -0.04 3.23 3.21 1k8hA10 TRP 60 HD1 0.02 0.04 -0.10 -0.04 7.22 7.14 1k8hA10 TRP 60 HE1 0.01 -0.01 -0.08 -0.04 10.20 10.08 1k8hA10 TRP 60 HE3 -0.08 0.02 0.07 -0.04 7.59 7.56 1k8hA10 TRP 60 HZ2 -0.01 -0.00 -0.07 -0.04 7.44 7.32 1k8hA10 TRP 60 HZ3 -0.12 -0.08 -0.35 -0.04 7.13 6.55 1k8hA10 TRP 60 HH2 -0.04 0.00 -0.15 -0.04 7.19 6.96 1k8hA10 LEU 61 H 0.22 0.50 0.26 -0.55 8.37 8.80 1k8hA10 LEU 61 HA 0.14 0.15 0.99 -0.75 4.35 4.88 1k8hA10 LEU 61 HB2 0.02 0.03 -0.14 -0.04 1.64 1.51 1k8hA10 LEU 61 HB3 0.01 -0.01 -0.25 -0.04 1.64 1.34 1k8hA10 LEU 61 HG -0.02 0.14 0.17 -0.04 1.64 1.89 1k8hA10 LEU 61 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1k8hA10 LEU 61 HD23 -0.08 0.00 -0.24 -0.04 0.89 0.53 1k8hA10 TYR 62 H 0.10 0.61 0.30 -0.55 8.29 8.74 1k8hA10 TYR 62 HA -0.03 0.17 1.05 -0.75 4.56 4.99 1k8hA10 TYR 62 HB2 0.03 -0.06 -0.01 -0.04 3.06 2.98 1k8hA10 TYR 62 HB3 -0.89 -0.03 0.10 -0.04 2.98 2.12 1k8hA10 TYR 62 HD2 -0.01 -0.05 -0.00 -0.04 7.15 7.05 1k8hA10 TYR 62 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 1k8hA10 ASN 63 H 0.13 0.32 0.12 -0.55 8.53 8.56 1k8hA10 ASN 63 HA -0.07 0.10 1.06 -0.75 4.76 5.09 1k8hA10 ASN 63 HB2 0.03 0.03 -0.02 -0.04 2.88 2.88 1k8hA10 ASN 63 HB3 0.03 -0.00 -0.05 -0.04 2.79 2.73 1k8hA10 ASN 63 HD21 -0.00 0.01 -0.16 -0.04 7.03 6.83 1k8hA10 ASN 63 HD22 -0.02 0.01 -0.23 -0.04 7.74 7.46 1k8hA10 LEU 64 H -0.02 0.28 0.12 -0.55 8.37 8.21 1k8hA10 LEU 64 HA 0.01 0.16 0.89 -0.75 4.35 4.65 1k8hA10 LEU 64 HB2 0.01 0.35 0.21 -0.04 1.64 2.17 1k8hA10 LEU 64 HB3 0.02 -0.03 0.08 -0.04 1.64 1.66 1k8hA10 LEU 64 HG -0.05 -0.02 0.05 -0.04 1.64 1.58 1k8hA10 LEU 64 HD13 -0.31 0.02 -0.23 -0.04 0.93 0.36 1k8hA10 LEU 64 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1k8hA10 TYR 65 H 0.14 -0.01 -0.08 -0.55 8.29 7.79 1k8hA10 TYR 65 HA 0.01 0.27 0.91 -0.75 4.56 4.99 1k8hA10 TYR 65 HB2 0.10 -0.03 -0.05 -0.04 3.06 3.05 1k8hA10 TYR 65 HB3 0.10 -0.14 0.08 -0.04 2.98 2.98 1k8hA10 TYR 65 HD2 0.08 -0.02 -0.22 -0.04 7.15 6.95 1k8hA10 TYR 65 HE2 -0.35 0.06 -0.06 -0.04 6.85 6.46 1k8hA10 ILE 66 H -0.04 0.32 0.01 -0.55 8.25 7.99 1k8hA10 ILE 66 HA 0.10 -0.10 0.96 -0.75 4.18 4.38 1k8hA10 ILE 66 HB 0.02 0.02 0.04 -0.04 1.89 1.92 1k8hA10 ILE 66 HG12 0.03 0.30 -0.15 -0.04 1.49 1.63 1k8hA10 ILE 66 HG13 0.04 -0.12 -0.40 -0.04 1.21 0.69 1k8hA10 ILE 66 HG23 0.02 0.01 -0.16 -0.04 0.93 0.75 1k8hA10 ILE 66 HD13 0.02 -0.09 -0.82 -0.04 0.88 -0.05 1k8hA10 ALA 67 H 0.09 0.00 0.08 -0.55 8.40 8.03 1k8hA10 ALA 67 HA 0.09 0.08 0.61 -0.75 4.34 4.38 1k8hA10 ALA 67 HB3 0.07 -0.00 0.04 -0.04 1.41 1.48 1k8hA10 PRO 68 HA 0.04 0.07 0.37 -0.51 4.44 4.40 1k8hA10 PRO 68 HB2 -0.23 0.04 0.12 -0.04 2.28 2.17 1k8hA10 PRO 68 HB3 -0.10 0.06 0.12 -0.04 2.02 2.07 1k8hA10 PRO 68 HG2 -0.07 -0.12 -0.18 -0.04 2.03 1.62 1k8hA10 PRO 68 HG3 -0.07 0.65 -0.16 -0.04 2.03 2.41 1k8hA10 PRO 68 HD2 0.02 -0.34 0.20 -0.04 3.68 3.51 1k8hA10 PRO 68 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 1k8hA10 TYR 69 H -0.40 0.14 0.08 -0.55 8.29 7.56 1k8hA10 TYR 69 HA 0.01 0.22 0.83 -0.75 4.56 4.86 1k8hA10 TYR 69 HB2 0.02 -0.06 0.10 -0.04 3.06 3.08 1k8hA10 TYR 69 HB3 0.01 0.04 -0.02 -0.04 2.98 2.96 1k8hA10 TYR 69 HD2 0.00 -0.08 -0.38 -0.04 7.15 6.66 1k8hA10 TYR 69 HE2 0.01 0.02 -0.14 -0.04 6.85 6.69 1k8hA10 LYS 70 H 0.22 0.05 0.12 -0.55 8.42 8.25 1k8hA10 LYS 70 HA -0.07 0.24 0.87 -0.75 4.32 4.61 1k8hA10 LYS 70 HB2 0.10 -0.11 0.17 -0.04 1.87 1.99 1k8hA10 LYS 70 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 1k8hA10 LYS 70 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.32 1k8hA10 LYS 70 HG3 0.04 0.06 -0.10 -0.04 1.46 1.42 1k8hA10 LYS 70 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 1k8hA10 LYS 70 HD3 0.03 0.07 -0.03 -0.04 1.68 1.70 1k8hA10 LYS 70 HE2 0.06 0.06 0.03 -0.04 2.99 3.09 1k8hA10 LYS 70 HE3 0.07 0.06 0.04 -0.04 2.99 3.11 1k8hA10 HIS 71 H 0.22 -0.06 0.18 -0.55 8.41 8.20 1k8hA10 HIS 71 HA 0.17 0.24 0.81 -0.75 4.63 5.09 1k8hA10 HIS 71 HB2 0.07 -0.06 0.05 -0.04 3.26 3.28 1k8hA10 HIS 71 HB3 0.05 0.02 -0.04 -0.04 3.20 3.19 1k8hA10 HIS 71 HD2 0.05 -0.01 -0.09 -0.04 6.97 6.87 1k8hA10 HIS 71 HE1 0.04 -0.06 0.04 -0.04 7.75 7.74 1k8hA10 ALA 72 H 0.16 -0.02 0.20 -0.55 8.40 8.18 1k8hA10 ALA 72 HA -0.02 0.21 0.73 -0.75 4.34 4.51 1k8hA10 ALA 72 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1k8hA10 THR 73 H -0.13 0.17 0.09 -0.55 8.28 7.86 1k8hA10 THR 73 HA -0.20 0.19 0.70 -0.75 4.39 4.32 1k8hA10 THR 73 HB -0.98 0.05 -0.20 -0.04 4.32 3.15 1k8hA10 THR 73 HG23 -0.23 0.01 -0.03 -0.04 1.22 0.93 1k8hA10 ILE 74 H -0.07 -0.04 -0.07 -0.55 8.25 7.52 1k8hA10 ILE 74 HA -0.06 0.29 0.95 -0.75 4.18 4.61 1k8hA10 ILE 74 HB -0.05 -0.10 0.13 -0.04 1.89 1.83 1k8hA10 ILE 74 HG12 -0.05 0.12 -0.08 -0.04 1.49 1.44 1k8hA10 ILE 74 HG13 -0.06 -0.26 -0.11 -0.04 1.21 0.74 1k8hA10 ILE 74 HG23 -0.04 0.03 -0.03 -0.04 0.93 0.84 1k8hA10 ILE 74 HD13 -0.03 0.02 0.00 -0.04 0.88 0.83 1k8hA10 GLU 75 H -0.05 0.03 -0.01 -0.55 8.60 8.02 1k8hA10 GLU 75 HA -0.07 0.28 0.86 -0.75 4.29 4.60 1k8hA10 GLU 75 HB2 -0.12 -0.04 0.16 -0.04 2.09 2.04 1k8hA10 GLU 75 HB3 -0.21 0.08 0.04 -0.04 1.99 1.86 1k8hA10 GLU 75 HG2 -0.06 -0.08 -0.64 -0.04 2.34 1.51 1k8hA10 GLU 75 HG3 -0.08 -0.01 -0.07 -0.04 2.34 2.15 1k8hA10 ASN 76 H -0.00 0.23 -0.15 -0.55 8.53 8.05 1k8hA10 ASN 76 HA 0.05 -0.04 0.43 -0.75 4.76 4.44 1k8hA10 ASN 76 HB2 0.06 0.00 -0.04 -0.04 2.88 2.86 1k8hA10 ASN 76 HB3 0.05 0.02 0.01 -0.04 2.79 2.83 1k8hA10 ASN 76 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.96 1k8hA10 ASN 76 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1k8hA10 HIS 77 H 0.12 0.10 0.17 -0.55 8.41 8.26 1k8hA10 HIS 77 HA -0.00 0.20 0.76 -0.75 4.63 4.83 1k8hA10 HIS 77 HB2 0.00 0.05 -0.00 -0.04 3.26 3.27 1k8hA10 HIS 77 HB3 0.00 -0.01 0.21 -0.04 3.20 3.36 1k8hA10 HIS 77 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.92 1k8hA10 HIS 77 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1k8hA10 ASP 78 H 0.08 0.05 -0.09 -0.55 8.40 7.89 1k8hA10 ASP 78 HA 0.02 0.14 0.56 -0.75 4.63 4.60 1k8hA10 ASP 78 HB2 0.06 -0.13 0.03 -0.04 2.71 2.63 1k8hA10 ASP 78 HB3 0.05 0.08 0.16 -0.04 2.70 2.95 1k8hA10 PRO 79 HA 0.02 0.07 0.40 -0.51 4.44 4.42 1k8hA10 PRO 79 HB2 -0.04 0.05 0.07 -0.04 2.28 2.32 1k8hA10 PRO 79 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 1k8hA10 PRO 79 HG2 -0.06 0.07 0.06 -0.04 2.03 2.07 1k8hA10 PRO 79 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1k8hA10 PRO 79 HD2 -0.02 0.11 0.09 -0.04 3.68 3.82 1k8hA10 PRO 79 HD3 0.00 0.02 -0.11 -0.04 3.65 3.52 1k8hA10 LEU 80 H 0.01 0.04 0.00 -0.55 8.37 7.88 1k8hA10 LEU 80 HA 0.06 0.16 0.41 -0.75 4.35 4.22 1k8hA10 LEU 80 HB2 0.17 0.05 0.07 -0.04 1.64 1.88 1k8hA10 LEU 80 HB3 0.05 -0.01 0.18 -0.04 1.64 1.82 1k8hA10 LEU 80 HG 0.04 -0.09 -0.03 -0.04 1.64 1.52 1k8hA10 LEU 80 HD13 0.09 0.00 -0.08 -0.04 0.93 0.90 1k8hA10 LEU 80 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 1k8hA10 ARG 81 H 0.11 0.35 0.31 -0.55 8.46 8.68 1k8hA10 ARG 81 HA 0.02 0.13 0.55 -0.75 4.34 4.29 1k8hA10 ARG 81 HB2 0.02 0.04 -0.16 -0.04 1.90 1.77 1k8hA10 ARG 81 HB3 0.00 -0.11 0.07 -0.04 1.80 1.71 1k8hA10 ARG 81 HG2 0.03 0.27 0.15 -0.04 1.67 2.08 1k8hA10 ARG 81 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1k8hA10 ARG 81 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 1k8hA10 ARG 81 HD3 0.02 0.02 0.13 -0.04 3.22 3.35 1k8hA10 LYS 82 H -0.02 0.23 0.16 -0.55 8.42 8.24 1k8hA10 LYS 82 HA -0.14 0.16 0.71 -0.75 4.32 4.30 1k8hA10 LYS 82 HB2 -0.30 -0.00 -0.34 -0.04 1.87 1.18 1k8hA10 LYS 82 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 1k8hA10 LYS 82 HG2 0.16 0.02 0.04 -0.04 1.46 1.64 1k8hA10 LYS 82 HG3 -0.99 0.05 0.20 -0.04 1.46 0.68 1k8hA10 LYS 82 HD2 -0.73 0.01 -0.03 -0.04 1.69 0.90 1k8hA10 LYS 82 HD3 -0.31 -0.03 -0.06 -0.04 1.68 1.24 1k8hA10 LYS 82 HE2 -1.13 -0.02 -0.06 -0.04 2.99 1.73 1k8hA10 LYS 82 HE3 -0.49 0.00 -0.06 -0.04 2.99 2.40 1k8hA10 ARG 83 H 0.09 0.51 0.30 -0.55 8.46 8.82 1k8hA10 ARG 83 HA -0.06 0.19 0.93 -0.75 4.34 4.64 1k8hA10 ARG 83 HB2 -0.05 -0.03 -0.10 -0.04 1.90 1.68 1k8hA10 ARG 83 HB3 -0.13 -0.01 -0.14 -0.04 1.80 1.48 1k8hA10 ARG 83 HG2 -0.06 -0.04 -0.07 -0.04 1.67 1.46 1k8hA10 ARG 83 HG3 -0.09 -0.00 0.11 -0.04 1.67 1.64 1k8hA10 ARG 83 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 1k8hA10 ARG 83 HD3 -0.01 0.27 -0.00 -0.04 3.22 3.44 1k8hA10 LYS 84 H -0.38 0.18 0.18 -0.55 8.42 7.85 1k8hA10 LYS 84 HA -1.82 0.16 1.01 -0.75 4.32 2.92 1k8hA10 LYS 84 HB2 -0.87 0.07 -0.02 -0.04 1.87 1.01 1k8hA10 LYS 84 HB3 -1.32 0.01 -0.02 -0.04 1.79 0.41 1k8hA10 LYS 84 HG2 -0.25 -0.03 0.15 -0.04 1.46 1.29 1k8hA10 LYS 84 HG3 -0.29 -0.00 0.05 -0.04 1.46 1.18 1k8hA10 LYS 84 HD2 -0.11 0.02 -0.05 -0.04 1.69 1.51 1k8hA10 LYS 84 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1k8hA10 LYS 84 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1k8hA10 LYS 84 HE3 -0.07 -0.01 0.05 -0.04 2.99 2.92 1k8hA10 LEU 85 H -0.67 0.42 0.25 -0.55 8.37 7.82 1k8hA10 LEU 85 HA -0.20 0.39 0.93 -0.75 4.35 4.71 1k8hA10 LEU 85 HB2 -0.13 0.10 0.02 -0.04 1.64 1.59 1k8hA10 LEU 85 HB3 -0.11 -0.20 -0.20 -0.04 1.64 1.09 1k8hA10 LEU 85 HG -0.24 -0.11 -0.60 -0.04 1.64 0.64 1k8hA10 LEU 85 HD13 -0.12 -0.02 -0.33 -0.04 0.93 0.41 1k8hA10 LEU 85 HD23 -0.09 -0.02 -0.37 -0.04 0.89 0.37 1k8hA10 LEU 86 H -0.10 0.43 0.33 -0.55 8.37 8.49 1k8hA10 LEU 86 HA -0.06 0.11 0.49 -0.75 4.35 4.13 1k8hA10 LEU 86 HB2 -0.03 -0.04 0.12 -0.04 1.64 1.65 1k8hA10 LEU 86 HB3 -0.01 -0.02 0.21 -0.04 1.64 1.78 1k8hA10 LEU 86 HG -0.07 0.00 0.05 -0.04 1.64 1.59 1k8hA10 LEU 86 HD13 -0.05 -0.01 0.09 -0.04 0.93 0.92 1k8hA10 LEU 86 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 1k8hA10 LEU 87 H 0.02 0.29 0.29 -0.55 8.37 8.43 1k8hA10 LEU 87 HA 0.06 0.08 0.47 -0.75 4.35 4.22 1k8hA10 LEU 87 HB2 0.04 -0.00 -0.19 -0.04 1.64 1.44 1k8hA10 LEU 87 HB3 0.08 0.24 0.14 -0.04 1.64 2.05 1k8hA10 LEU 87 HG 0.17 -0.17 0.20 -0.04 1.64 1.80 1k8hA10 LEU 87 HD13 0.13 0.01 0.28 -0.04 0.93 1.31 1k8hA10 LEU 87 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 1k8hA10 HIS 88 H 0.18 0.11 0.25 -0.55 8.41 8.40 1k8hA10 HIS 88 HA 0.02 0.24 0.92 -0.75 4.63 5.05 1k8hA10 HIS 88 HB2 0.02 0.09 0.17 -0.04 3.26 3.51 1k8hA10 HIS 88 HB3 0.04 -0.31 0.12 -0.04 3.20 3.01 1k8hA10 HIS 88 HD2 0.01 0.10 0.10 -0.04 6.97 7.13 1k8hA10 HIS 88 HE1 0.00 0.07 0.05 -0.04 7.75 7.83 1k8hA10 LYS 89 H -0.33 0.21 0.23 -0.55 8.42 7.97 1k8hA10 LYS 89 HA -0.03 0.17 0.44 -0.75 4.32 4.14 1k8hA10 LYS 89 HB2 -0.13 0.06 0.19 -0.04 1.87 1.94 1k8hA10 LYS 89 HB3 -0.18 -0.03 0.11 -0.04 1.79 1.65 1k8hA10 LYS 89 HG2 -0.06 0.04 0.02 -0.04 1.46 1.41 1k8hA10 LYS 89 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.32 1k8hA10 LYS 89 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 1k8hA10 LYS 89 HD3 -0.03 0.04 0.03 -0.04 1.68 1.67 1k8hA10 LYS 89 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1k8hA10 LYS 89 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1k8hA10 ARG 90 H -0.21 0.06 -0.09 -0.55 8.46 7.67 1k8hA10 ARG 90 HA 0.01 0.15 0.47 -0.75 4.34 4.21 1k8hA10 ARG 90 HB2 0.14 -0.06 0.09 -0.04 1.90 2.03 1k8hA10 ARG 90 HB3 0.06 0.08 0.00 -0.04 1.80 1.90 1k8hA10 ARG 90 HG2 -0.09 -0.08 0.04 -0.04 1.67 1.50 1k8hA10 ARG 90 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 1k8hA10 ARG 90 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1k8hA10 ARG 90 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 1k8hA10 GLU 91 H 0.18 -0.00 -0.16 -0.55 8.60 8.07 1k8hA10 GLU 91 HA 0.25 0.09 0.35 -0.75 4.29 4.22 1k8hA10 GLU 91 HB2 0.24 -0.10 0.22 -0.04 2.09 2.40 1k8hA10 GLU 91 HB3 0.42 0.06 0.03 -0.04 1.99 2.45 1k8hA10 GLU 91 HG2 -0.14 0.06 0.07 -0.04 2.34 2.29 1k8hA10 GLU 91 HG3 0.05 0.01 0.07 -0.04 2.34 2.43 1k8hA10 ILE 92 H 0.14 0.55 -0.12 -0.55 8.25 8.26 1k8hA10 ILE 92 HA 0.02 -0.01 0.25 -0.75 4.18 3.68 1k8hA10 ILE 92 HB 0.07 0.13 -0.11 -0.04 1.89 1.95 1k8hA10 ILE 92 HG12 0.05 -0.18 -0.40 -0.04 1.49 0.93 1k8hA10 ILE 92 HG13 0.06 -0.06 -0.25 -0.04 1.21 0.91 1k8hA10 ILE 92 HG23 0.03 0.04 -0.04 -0.04 0.93 0.91 1k8hA10 ILE 92 HD13 0.08 0.08 -0.39 -0.04 0.88 0.61 1k8hA10 MET 93 H 0.05 0.37 -0.31 -0.55 8.47 8.03 1k8hA10 MET 93 HA 0.03 -0.03 0.32 -0.75 4.52 4.09 1k8hA10 MET 93 HB2 0.03 0.15 0.25 -0.04 2.15 2.54 1k8hA10 MET 93 HB3 0.03 -0.02 -0.01 -0.04 2.03 1.98 1k8hA10 MET 93 HG2 -0.02 -0.04 0.05 -0.04 2.63 2.58 1k8hA10 MET 93 HG3 -0.01 -0.00 0.09 -0.04 2.56 2.59 1k8hA10 MET 93 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1k8hA10 ARG 94 H 0.09 0.56 -0.15 -0.55 8.46 8.41 1k8hA10 ARG 94 HA 0.06 -0.01 0.39 -0.75 4.34 4.02 1k8hA10 ARG 94 HB2 0.15 0.13 0.16 -0.04 1.90 2.30 1k8hA10 ARG 94 HB3 0.14 -0.02 -0.05 -0.04 1.80 1.83 1k8hA10 ARG 94 HG2 0.05 -0.02 0.03 -0.04 1.67 1.69 1k8hA10 ARG 94 HG3 0.07 -0.02 -0.00 -0.04 1.67 1.68 1k8hA10 ARG 94 HD2 0.07 0.01 -0.03 -0.04 3.22 3.22 1k8hA10 ARG 94 HD3 0.04 -0.02 0.01 -0.04 3.22 3.20 1k8hA10 LEU 95 H 0.04 0.57 -0.12 -0.55 8.37 8.31 1k8hA10 LEU 95 HA -0.14 -0.05 0.29 -0.75 4.35 3.69 1k8hA10 LEU 95 HB2 -0.33 0.12 0.10 -0.04 1.64 1.48 1k8hA10 LEU 95 HB3 -0.18 -0.00 -0.04 -0.04 1.64 1.38 1k8hA10 LEU 95 HG -1.33 -0.01 -0.07 -0.04 1.64 0.19 1k8hA10 LEU 95 HD13 -0.90 -0.03 -0.14 -0.04 0.93 -0.18 1k8hA10 LEU 95 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.48 1k8hA10 TYR 96 H 0.10 0.64 -0.12 -0.55 8.29 8.36 1k8hA10 TYR 96 HA -0.03 -0.03 0.33 -0.75 4.56 4.08 1k8hA10 TYR 96 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.00 1k8hA10 TYR 96 HB3 -0.01 0.03 0.13 -0.04 2.98 3.09 1k8hA10 TYR 96 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 1k8hA10 TYR 96 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1k8hA10 GLY 97 H 0.24 0.40 -0.03 -0.55 8.43 8.49 1k8hA10 GLY 97 HA2 0.14 -0.02 0.36 -0.51 4.01 3.99 1k8hA10 GLY 97 HA3 0.11 0.02 0.33 -0.51 4.01 3.96 1k8hA10 LYS 98 H 0.02 0.34 0.01 -0.55 8.42 8.24 1k8hA10 LYS 98 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1k8hA10 LYS 98 HB2 -0.01 0.22 0.15 -0.04 1.87 2.19 1k8hA10 LYS 98 HB3 -0.10 -0.02 -0.02 -0.04 1.79 1.61 1k8hA10 LYS 98 HG2 -0.04 0.01 0.00 -0.04 1.46 1.39 1k8hA10 LYS 98 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.41 1k8hA10 LYS 98 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 1k8hA10 LYS 98 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1k8hA10 LYS 98 HE2 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1k8hA10 LYS 98 HE3 -0.11 0.03 -0.07 -0.04 2.99 2.80 1k8hA10 VAL 99 H -0.08 0.24 -0.03 -0.55 8.24 7.82 1k8hA10 VAL 99 HA -0.18 -0.04 0.27 -0.75 4.13 3.43 1k8hA10 VAL 99 HB -0.08 0.11 0.10 -0.04 2.12 2.20 1k8hA10 VAL 99 HG13 0.03 -0.01 -0.36 -0.04 0.97 0.59 1k8hA10 VAL 99 HG23 -0.12 -0.02 0.03 -0.04 0.95 0.80 1k8hA10 GLN 100 H -0.11 0.31 0.01 -0.55 8.47 8.13 1k8hA10 GLN 100 HA -0.07 0.16 0.47 -0.75 4.36 4.17 1k8hA10 GLN 100 HB2 -0.32 -0.11 0.19 -0.04 2.15 1.86 1k8hA10 GLN 100 HB3 -0.45 0.06 0.22 -0.04 2.02 1.80 1k8hA10 GLN 100 HG2 -0.16 0.04 0.05 -0.04 2.40 2.28 1k8hA10 GLN 100 HG3 -0.32 -0.09 0.04 -0.04 2.39 1.98 1k8hA10 GLN 100 HE21 -0.57 -0.04 -0.01 -0.04 6.97 6.31 1k8hA10 GLN 100 HE22 -0.18 -0.03 -0.03 -0.04 7.69 7.41 1k8hA10 GLU 101 H -0.13 0.34 0.09 -0.55 8.60 8.35 1k8hA10 GLU 101 HA -0.04 -0.05 0.38 -0.75 4.29 3.82 1k8hA10 GLU 101 HB2 -0.02 -0.01 0.26 -0.04 2.09 2.29 1k8hA10 GLU 101 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1k8hA10 GLU 101 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1k8hA10 GLU 101 HG3 0.03 -0.08 0.04 -0.04 2.34 2.29 1k8hA10 LYS 102 H 0.03 0.43 -0.01 -0.55 8.42 8.32 1k8hA10 LYS 102 HA 0.06 -0.09 0.39 -0.75 4.32 3.93 1k8hA10 LYS 102 HB2 0.06 -0.03 0.21 -0.04 1.87 2.06 1k8hA10 LYS 102 HB3 0.26 0.04 0.05 -0.04 1.79 2.10 1k8hA10 LYS 102 HG2 0.30 -0.01 -0.10 -0.04 1.46 1.61 1k8hA10 LYS 102 HG3 0.10 -0.04 0.07 -0.04 1.46 1.54 1k8hA10 LYS 102 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 1k8hA10 LYS 102 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 1k8hA10 LYS 102 HE2 0.09 0.00 -0.02 -0.04 2.99 3.02 1k8hA10 LYS 102 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.91 1k8hA10 GLY 103 H 0.22 0.39 -0.20 -0.55 8.43 8.30 1k8hA10 GLY 103 HA2 -0.01 0.07 0.33 -0.51 4.01 3.88 1k8hA10 GLY 103 HA3 -0.06 0.04 0.89 -0.51 4.01 4.38 1k8hA10 TYR 104 H 0.15 0.58 0.40 -0.55 8.29 8.86 1k8hA10 TYR 104 HA -0.00 0.12 0.88 -0.75 4.56 4.81 1k8hA10 TYR 104 HB2 -0.03 -0.08 0.03 -0.04 3.06 2.95 1k8hA10 TYR 104 HB3 -0.01 -0.07 0.05 -0.04 2.98 2.92 1k8hA10 TYR 104 HD2 0.00 -0.01 -0.30 -0.04 7.15 6.80 1k8hA10 TYR 104 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 1k8hA10 THR 105 H 0.11 0.48 0.32 -0.55 8.28 8.64 1k8hA10 THR 105 HA -0.01 0.16 0.84 -0.75 4.39 4.62 1k8hA10 THR 105 HB -0.04 0.08 -0.08 -0.04 4.32 4.24 1k8hA10 THR 105 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 1k8hA10 ILE 106 H -0.02 0.23 0.20 -0.55 8.25 8.11 1k8hA10 ILE 106 HA 0.00 0.17 1.00 -0.75 4.18 4.60 1k8hA10 ILE 106 HB 0.02 0.20 0.09 -0.04 1.89 2.17 1k8hA10 ILE 106 HG12 -0.06 -0.03 -0.16 -0.04 1.49 1.19 1k8hA10 ILE 106 HG13 -0.02 -0.01 -0.53 -0.04 1.21 0.61 1k8hA10 ILE 106 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1k8hA10 ILE 106 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 1k8hA10 ILE 107 H -0.00 0.45 0.23 -0.55 8.25 8.38 1k8hA10 ILE 107 HA 0.03 0.12 1.06 -0.75 4.18 4.64 1k8hA10 ILE 107 HB -0.04 0.10 0.06 -0.04 1.89 1.96 1k8hA10 ILE 107 HG12 -0.10 -0.01 0.02 -0.04 1.49 1.35 1k8hA10 ILE 107 HG13 -0.02 0.10 0.27 -0.04 1.21 1.51 1k8hA10 ILE 107 HG23 -0.18 0.02 -0.14 -0.04 0.93 0.60 1k8hA10 ILE 107 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.70 1k8hA10 PRO 108 HA 0.02 0.04 0.48 -0.51 4.44 4.47 1k8hA10 PRO 108 HB2 0.01 0.09 -0.20 -0.04 2.28 2.14 1k8hA10 PRO 108 HB3 0.03 -0.03 -0.14 -0.04 2.02 1.83 1k8hA10 PRO 108 HG2 0.02 0.12 -0.07 -0.04 2.03 2.05 1k8hA10 PRO 108 HG3 0.03 -0.04 -0.47 -0.04 2.03 1.52 1k8hA10 PRO 108 HD2 0.04 0.27 0.38 -0.04 3.68 4.33 1k8hA10 PRO 108 HD3 0.09 -0.14 0.24 -0.04 3.65 3.79 1k8hA10 LEU 109 H 0.01 0.25 0.08 -0.55 8.37 8.17 1k8hA10 LEU 109 HA 0.00 0.14 0.92 -0.75 4.35 4.66 1k8hA10 LEU 109 HB2 0.02 0.23 0.28 -0.04 1.64 2.13 1k8hA10 LEU 109 HB3 0.01 -0.01 0.12 -0.04 1.64 1.73 1k8hA10 LEU 109 HG 0.02 -0.00 -0.17 -0.04 1.64 1.44 1k8hA10 LEU 109 HD13 0.02 0.00 -0.08 -0.04 0.93 0.84 1k8hA10 LEU 109 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1k8hA10 LYS 110 H 0.02 0.20 0.21 -0.55 8.42 8.30 1k8hA10 LYS 110 HA -0.01 0.15 0.86 -0.75 4.32 4.57 1k8hA10 LYS 110 HB2 0.04 0.45 -0.11 -0.04 1.87 2.20 1k8hA10 LYS 110 HB3 0.01 -0.15 -0.55 -0.04 1.79 1.05 1k8hA10 LYS 110 HG2 0.02 0.00 0.02 -0.04 1.46 1.47 1k8hA10 LYS 110 HG3 0.04 -0.16 0.16 -0.04 1.46 1.46 1k8hA10 LYS 110 HD2 0.20 0.02 -0.23 -0.04 1.69 1.64 1k8hA10 LYS 110 HD3 0.09 0.06 -0.05 -0.04 1.68 1.74 1k8hA10 LYS 110 HE2 0.08 -0.05 0.07 -0.04 2.99 3.05 1k8hA10 LYS 110 HE3 0.24 -0.04 0.07 -0.04 2.99 3.22 1k8hA10 LEU 111 H -0.04 0.31 0.16 -0.55 8.37 8.25 1k8hA10 LEU 111 HA -0.09 0.35 1.23 -0.75 4.35 5.08 1k8hA10 LEU 111 HB2 -0.13 -0.06 -0.33 -0.04 1.64 1.07 1k8hA10 LEU 111 HB3 -0.08 -0.14 -0.15 -0.04 1.64 1.23 1k8hA10 LEU 111 HG -0.13 0.09 0.05 -0.04 1.64 1.60 1k8hA10 LEU 111 HD13 -0.13 -0.02 -0.19 -0.04 0.93 0.54 1k8hA10 LEU 111 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1k8hA10 TYR 112 H -0.35 0.38 0.36 -0.55 8.29 8.13 1k8hA10 TYR 112 HA -0.26 0.19 1.04 -0.75 4.56 4.78 1k8hA10 TYR 112 HB2 -0.03 0.31 0.12 -0.04 3.06 3.41 1k8hA10 TYR 112 HB3 -0.07 -0.10 0.12 -0.04 2.98 2.90 1k8hA10 TYR 112 HD2 0.02 0.04 -0.23 -0.04 7.15 6.94 1k8hA10 TYR 112 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1k8hA10 TRP 113 H -0.14 0.39 0.19 -0.55 7.97 7.86 1k8hA10 TRP 113 HA -0.08 0.29 1.22 -0.75 4.62 5.30 1k8hA10 TRP 113 HB2 -0.01 -0.01 -0.62 -0.04 3.23 2.54 1k8hA10 TRP 113 HB3 -0.04 -0.15 -0.66 -0.04 3.23 2.34 1k8hA10 TRP 113 HD1 0.05 -0.13 0.28 -0.04 7.22 7.38 1k8hA10 TRP 113 HE1 0.01 0.04 -0.04 -0.04 10.20 10.17 1k8hA10 TRP 113 HE3 -0.03 -0.12 -0.11 -0.04 7.59 7.29 1k8hA10 TRP 113 HZ2 -0.01 0.07 0.10 -0.04 7.44 7.56 1k8hA10 TRP 113 HZ3 -0.02 -0.16 -0.26 -0.04 7.13 6.64 1k8hA10 TRP 113 HH2 -0.02 0.21 0.19 -0.04 7.19 7.52 1k8hA10 LYS 114 H 0.15 0.41 0.36 -0.55 8.42 8.78 1k8hA10 LYS 114 HA 0.19 0.16 0.96 -0.75 4.32 4.88 1k8hA10 LYS 114 HB2 0.33 0.03 -0.02 -0.04 1.87 2.17 1k8hA10 LYS 114 HB3 0.12 0.01 0.07 -0.04 1.79 1.95 1k8hA10 LYS 114 HG2 0.10 -0.13 0.08 -0.04 1.46 1.47 1k8hA10 LYS 114 HG3 0.16 0.03 0.00 -0.04 1.46 1.61 1k8hA10 LYS 114 HD2 0.07 -0.01 -0.09 -0.04 1.69 1.62 1k8hA10 LYS 114 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1k8hA10 LYS 114 HE2 0.19 0.00 -0.01 -0.04 2.99 3.13 1k8hA10 LYS 114 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.00 1k8hA10 ASN 115 H 0.05 0.17 0.01 -0.55 8.53 8.22 1k8hA10 ASN 115 HA -0.00 0.02 0.39 -0.75 4.76 4.42 1k8hA10 ASN 115 HB2 0.02 -0.05 -0.23 -0.04 2.88 2.57 1k8hA10 ASN 115 HB3 0.00 0.08 0.35 -0.04 2.79 3.18 1k8hA10 ASN 115 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.86 1k8hA10 ASN 115 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.64 1k8hA10 ASN 116 H -0.01 0.58 -0.22 -0.55 8.53 8.34 1k8hA10 ASN 116 HA -0.24 0.09 0.26 -0.75 4.76 4.12 1k8hA10 ASN 116 HB2 -0.08 0.10 -0.45 -0.04 2.88 2.42 1k8hA10 ASN 116 HB3 -0.09 -0.05 -0.10 -0.04 2.79 2.51 1k8hA10 ASN 116 HD21 -0.08 -0.02 -0.01 -0.04 7.03 6.88 1k8hA10 ASN 116 HD22 -0.11 -0.03 0.03 -0.04 7.74 7.60 1k8hA10 LYS 117 H 0.02 0.25 0.23 -0.55 8.42 8.37 1k8hA10 LYS 117 HA 0.12 0.17 0.90 -0.75 4.32 4.76 1k8hA10 LYS 117 HB2 0.05 0.06 0.19 -0.04 1.87 2.13 1k8hA10 LYS 117 HB3 0.00 0.02 -0.09 -0.04 1.79 1.69 1k8hA10 LYS 117 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 1k8hA10 LYS 117 HG3 0.02 -0.01 0.01 -0.04 1.46 1.45 1k8hA10 LYS 117 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.58 1k8hA10 LYS 117 HD3 0.00 0.08 0.02 -0.04 1.68 1.75 1k8hA10 LYS 117 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1k8hA10 LYS 117 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1k8hA10 VAL 118 H 0.23 0.13 0.14 -0.55 8.24 8.18 1k8hA10 VAL 118 HA 0.08 0.21 0.43 -0.75 4.13 4.10 1k8hA10 VAL 118 HB -0.03 -0.08 -0.19 -0.04 2.12 1.78 1k8hA10 VAL 118 HG13 -0.22 -0.00 -0.45 -0.04 0.97 0.26 1k8hA10 VAL 118 HG23 0.24 -0.01 -0.09 -0.04 0.95 1.05 1k8hA10 LYS 119 H -0.24 0.57 0.25 -0.55 8.42 8.44 1k8hA10 LYS 119 HA -0.11 0.21 1.05 -0.75 4.32 4.72 1k8hA10 LYS 119 HB2 -0.21 0.01 0.08 -0.04 1.87 1.70 1k8hA10 LYS 119 HB3 -0.33 -0.01 0.14 -0.04 1.79 1.55 1k8hA10 LYS 119 HG2 -0.08 0.07 0.06 -0.04 1.46 1.47 1k8hA10 LYS 119 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1k8hA10 LYS 119 HD2 -0.11 0.00 -0.14 -0.04 1.69 1.40 1k8hA10 LYS 119 HD3 -0.06 -0.06 -0.06 -0.04 1.68 1.47 1k8hA10 LYS 119 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1k8hA10 LYS 119 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1k8hA10 VAL 120 H -0.08 0.68 0.30 -0.55 8.24 8.59 1k8hA10 VAL 120 HA -0.08 0.20 0.89 -0.75 4.13 4.40 1k8hA10 VAL 120 HB -0.04 -0.05 -0.04 -0.04 2.12 1.94 1k8hA10 VAL 120 HG13 -0.03 0.00 -0.31 -0.04 0.97 0.59 1k8hA10 VAL 120 HG23 -0.08 -0.02 -0.28 -0.04 0.95 0.53 1k8hA10 LEU 121 H -0.01 0.47 0.20 -0.55 8.37 8.48 1k8hA10 LEU 121 HA 0.01 0.19 0.92 -0.75 4.35 4.72 1k8hA10 LEU 121 HB2 0.03 0.06 0.13 -0.04 1.64 1.82 1k8hA10 LEU 121 HB3 0.04 -0.08 0.17 -0.04 1.64 1.72 1k8hA10 LEU 121 HG 0.03 0.07 0.06 -0.04 1.64 1.75 1k8hA10 LEU 121 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1k8hA10 LEU 121 HD23 0.04 0.00 -0.21 -0.04 0.89 0.68 1k8hA10 ILE 122 H 0.05 0.49 0.28 -0.55 8.25 8.52 1k8hA10 ILE 122 HA 0.03 0.17 1.02 -0.75 4.18 4.66 1k8hA10 ILE 122 HB 0.04 0.05 -0.15 -0.04 1.89 1.80 1k8hA10 ILE 122 HG12 0.08 0.14 -0.11 -0.04 1.49 1.57 1k8hA10 ILE 122 HG13 0.12 -0.24 0.09 -0.04 1.21 1.15 1k8hA10 ILE 122 HG23 0.03 -0.02 -0.39 -0.04 0.93 0.51 1k8hA10 ILE 122 HD13 0.06 -0.01 -0.21 -0.04 0.88 0.68 1k8hA10 ALA 123 H 0.03 0.47 0.26 -0.55 8.40 8.61 1k8hA10 ALA 123 HA 0.06 0.16 1.06 -0.75 4.34 4.87 1k8hA10 ALA 123 HB3 0.04 0.01 -0.02 -0.04 1.41 1.39 1k8hA10 LEU 124 H 0.07 0.60 0.41 -0.55 8.37 8.90 1k8hA10 LEU 124 HA 0.04 0.22 1.04 -0.75 4.35 4.90 1k8hA10 LEU 124 HB2 0.07 -0.15 0.20 -0.04 1.64 1.71 1k8hA10 LEU 124 HB3 0.06 0.09 0.09 -0.04 1.64 1.84 1k8hA10 LEU 124 HG 0.09 0.05 0.10 -0.04 1.64 1.83 1k8hA10 LEU 124 HD13 0.07 -0.05 -0.19 -0.04 0.93 0.72 1k8hA10 LEU 124 HD23 -0.03 -0.03 -0.16 -0.04 0.89 0.63 1k8hA10 ALA 125 H 0.08 0.40 0.33 -0.55 8.40 8.66 1k8hA10 ALA 125 HA 0.16 0.31 0.97 -0.75 4.34 5.02 1k8hA10 ALA 125 HB3 0.14 -0.05 -0.39 -0.04 1.41 1.06 1k8hA10 LYS 126 H 0.09 0.45 0.28 -0.55 8.42 8.69 1k8hA10 LYS 126 HA -0.06 0.15 0.83 -0.75 4.32 4.49 1k8hA10 LYS 126 HB2 -0.45 0.04 0.20 -0.04 1.87 1.62 1k8hA10 LYS 126 HB3 -0.87 0.06 -0.01 -0.04 1.79 0.94 1k8hA10 LYS 126 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 1k8hA10 LYS 126 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.36 1k8hA10 LYS 126 HD2 -0.38 0.08 -0.02 -0.04 1.69 1.34 1k8hA10 LYS 126 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1k8hA10 LYS 126 HE2 -0.10 0.01 -0.45 -0.04 2.99 2.41 1k8hA10 LYS 126 HE3 -0.13 0.03 -0.02 -0.04 2.99 2.82 1k8hA10 GLY 127 H -0.13 0.29 0.08 -0.55 8.43 8.12 1k8hA10 GLY 127 HA2 -0.09 0.05 0.36 -0.51 4.01 3.83 1k8hA10 GLY 127 HA3 -0.08 0.13 0.93 -0.51 4.01 4.48 1k8hA10 LYS 128 H -0.15 0.10 -0.14 -0.55 8.42 7.68 1k8hA10 LYS 128 HA -0.14 -0.07 0.32 -0.75 4.32 3.68 1k8hA10 LYS 128 HB2 0.02 -0.05 -0.16 -0.04 1.87 1.64 1k8hA10 LYS 128 HB3 -0.06 0.26 0.03 -0.04 1.79 1.98 1k8hA10 LYS 128 HG2 -0.06 0.05 -0.39 -0.04 1.46 1.03 1k8hA10 LYS 128 HG3 0.00 -0.05 -0.08 -0.04 1.46 1.29 1k8hA10 LYS 128 HD2 -0.07 0.07 -0.06 -0.04 1.69 1.59 1k8hA10 LYS 128 HD3 -0.08 -0.01 -0.12 -0.04 1.68 1.43 1k8hA10 LYS 128 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1k8hA10 LYS 128 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1k8hA10 LYS 129 H -0.16 0.04 0.03 -0.55 8.42 7.78 1k8hA10 LYS 129 HA -0.07 0.06 0.35 -0.75 4.32 3.90 1k8hA10 LYS 129 HB2 -0.11 -0.06 0.17 -0.04 1.87 1.83 1k8hA10 LYS 129 HB3 -0.05 0.01 0.12 -0.04 1.79 1.83 1k8hA10 LYS 129 HG2 -0.05 0.02 -0.01 -0.04 1.46 1.38 1k8hA10 LYS 129 HG3 -0.08 0.01 0.00 -0.04 1.46 1.34 1k8hA10 LYS 129 HD2 -0.09 -0.03 0.02 -0.04 1.69 1.55 1k8hA10 LYS 129 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.59 1k8hA10 LYS 129 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 1k8hA10 LYS 129 HE3 -0.06 0.01 0.00 -0.04 2.99 2.90 1k8hA10 LEU 130 H -0.06 0.36 0.36 -0.55 8.37 8.47 1k8hA10 LEU 130 HA -0.05 -0.01 0.50 -0.75 4.35 4.04 1k8hA10 LEU 130 HB2 -0.11 -0.03 -0.54 -0.04 1.64 0.92 1k8hA10 LEU 130 HB3 -0.20 0.14 -0.13 -0.04 1.64 1.41 1k8hA10 LEU 130 HG -0.13 -0.03 0.16 -0.04 1.64 1.59 1k8hA10 LEU 130 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1k8hA10 LEU 130 HD23 -0.63 0.05 0.05 -0.04 0.89 0.31 1k8hA10 TYR 131 H -0.14 0.08 0.12 -0.55 8.29 7.81 1k8hA10 TYR 131 HA -0.02 0.07 0.56 -0.75 4.56 4.42 1k8hA10 TYR 131 HB2 -0.01 -0.03 0.10 -0.04 3.06 3.08 1k8hA10 TYR 131 HB3 -0.02 -0.01 0.10 -0.04 2.98 3.01 1k8hA10 TYR 131 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.98 1k8hA10 TYR 131 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 1k8hA10 ASP 132 H 0.13 0.06 0.15 -0.55 8.40 8.20 1k8hA10 ASP 132 HA 0.05 -0.01 0.39 -0.75 4.63 4.31 1k8hA10 ASP 132 HB2 0.13 0.09 -0.32 -0.04 2.71 2.57 1k8hA10 ASP 132 HB3 0.03 0.02 0.22 -0.04 2.70 2.92 1k8hA10 ARG 133 H -0.00 0.13 0.00 -0.55 8.46 8.03 1k8hA10 ARG 133 HA -0.05 0.22 0.56 -0.75 4.34 4.32 1k8hA10 ARG 133 HB2 -0.07 0.03 0.09 -0.04 1.90 1.92 1k8hA10 ARG 133 HB3 -0.08 0.14 -0.25 -0.04 1.80 1.57 1k8hA10 ARG 133 HG2 -0.05 0.34 0.02 -0.04 1.67 1.94 1k8hA10 ARG 133 HG3 -0.03 -0.21 0.04 -0.04 1.67 1.44 1k8hA10 ARG 133 HD2 -0.04 -0.11 0.05 -0.04 3.22 3.09 1k8hA10 ARG 133 HD3 -0.06 0.04 0.09 -0.04 3.22 3.25