============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 2 1.040 -97.021 101.618 40.723 -99.200 -91.000 TRP6 2 1.020 -96.470 99.328 40.581 -99.200 -91.000 PHE 5 1.000 -88.391 93.912 39.438 -99.200 -91.000 TYR 19 0.840 -72.611 58.041 24.326 -99.200 -91.000 HIS 43 0.900 -19.783 8.859 1.986 -99.200 -91.000 HIS 44 0.900 -21.115 3.418 -4.143 -99.200 -91.000 PHE 46 1.000 -13.811 3.252 -7.379 -99.200 -91.000 TYR 54 0.840 13.151 -12.973 -7.940 -99.200 -91.000 HIS 60 0.900 10.755 3.298 -3.317 -99.200 -91.000 PHE 61 1.000 13.564 4.233 5.295 -99.200 -91.000 TYR 64 0.840 11.436 18.842 3.502 -99.200 -91.000 TRP 100 1.040 26.008 -31.217 -2.730 -99.200 -91.000 TRP6 100 1.020 27.945 -29.874 -2.634 -99.200 -91.000 TRP 101 1.040 24.395 -23.746 -1.014 -99.200 -91.000 TRP6 101 1.020 24.352 -21.892 0.444 -99.200 -91.000 PHE 108 1.000 28.375 -9.459 1.675 -99.200 -91.000 TYR 115 0.840 25.342 3.940 -4.014 -99.200 -91.000 PHE 149 1.000 38.930 -18.344 6.013 -99.200 -91.000 HIS 150 0.900 40.580 -13.390 8.686 -99.200 -91.000 PHE 158 1.000 64.003 -12.920 19.384 -99.200 -91.000 TYR 189 0.840 143.960 41.643 38.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8pA12 GLY 1 HA2 0.23 -0.06 0.19 -0.51 4.01 3.85 2k8pA12 GLY 1 HA3 0.11 -0.02 0.16 -0.51 4.01 3.74 2k8pA12 TRP 2 H 0.20 0.16 0.15 -0.55 7.97 7.94 2k8pA12 TRP 2 HA 0.02 0.17 0.68 -0.75 4.62 4.73 2k8pA12 TRP 2 HB2 0.02 -0.04 0.13 -0.04 3.23 3.31 2k8pA12 TRP 2 HB3 0.01 0.09 -0.19 -0.04 3.23 3.11 2k8pA12 TRP 2 HD1 0.01 -0.04 -0.04 -0.04 7.22 7.10 2k8pA12 TRP 2 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.11 2k8pA12 TRP 2 HE3 0.03 0.11 -0.11 -0.04 7.59 7.58 2k8pA12 TRP 2 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.33 2k8pA12 TRP 2 HZ3 0.01 -0.00 -0.08 -0.04 7.13 7.02 2k8pA12 TRP 2 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 2k8pA12 GLN 3 H 0.23 0.24 0.18 -0.55 8.47 8.58 2k8pA12 GLN 3 HA -0.47 0.13 0.87 -0.75 4.36 4.13 2k8pA12 GLN 3 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2k8pA12 GLN 3 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 2k8pA12 GLN 3 HG2 -0.12 0.15 -0.14 -0.04 2.40 2.24 2k8pA12 GLN 3 HG3 -0.02 -0.06 -0.36 -0.04 2.39 1.92 2k8pA12 GLN 3 HE21 0.00 0.00 -0.08 -0.04 6.97 6.85 2k8pA12 GLN 3 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2k8pA12 ALA 4 H -0.36 0.16 0.17 -0.55 8.40 7.82 2k8pA12 ALA 4 HA 0.16 0.22 0.93 -0.75 4.34 4.90 2k8pA12 ALA 4 HB3 -0.27 0.01 0.02 -0.04 1.41 1.14 2k8pA12 PHE 5 H -0.15 0.24 0.21 -0.55 8.34 8.09 2k8pA12 PHE 5 HA -0.04 0.15 0.74 -0.75 4.62 4.73 2k8pA12 PHE 5 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 2k8pA12 PHE 5 HB3 -0.01 0.07 -0.18 -0.04 3.06 2.89 2k8pA12 PHE 5 HD2 0.02 0.01 -0.18 -0.04 7.28 7.09 2k8pA12 PHE 5 HE2 0.04 0.00 -0.06 -0.04 7.38 7.32 2k8pA12 PHE 5 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 2k8pA12 LYS 6 H 0.13 0.23 0.20 -0.55 8.42 8.43 2k8pA12 LYS 6 HA -0.13 0.18 0.92 -0.75 4.32 4.53 2k8pA12 LYS 6 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.79 2k8pA12 LYS 6 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.75 2k8pA12 LYS 6 HG2 -0.03 0.00 0.02 -0.04 1.46 1.41 2k8pA12 LYS 6 HG3 -0.09 0.07 0.12 -0.04 1.46 1.53 2k8pA12 LYS 6 HD2 -0.05 -0.08 -0.26 -0.04 1.69 1.26 2k8pA12 LYS 6 HD3 -0.04 -0.00 -0.06 -0.04 1.68 1.54 2k8pA12 LYS 6 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2k8pA12 LYS 6 HE3 -0.08 0.06 -0.01 -0.04 2.99 2.92 2k8pA12 ASN 7 H -0.01 0.28 0.22 -0.55 8.53 8.48 2k8pA12 ASN 7 HA 0.05 0.11 0.48 -0.75 4.76 4.64 2k8pA12 ASN 7 HB2 0.08 -0.02 0.19 -0.04 2.88 3.09 2k8pA12 ASN 7 HB3 0.16 0.14 -0.19 -0.04 2.79 2.86 2k8pA12 ASN 7 HD21 0.26 -0.05 -0.37 -0.04 7.03 6.83 2k8pA12 ASN 7 HD22 0.17 0.02 -0.14 -0.04 7.74 7.76 2k8pA12 ASP 8 H 0.04 0.30 0.23 -0.55 8.40 8.41 2k8pA12 ASP 8 HA 0.02 0.14 0.53 -0.75 4.63 4.56 2k8pA12 ASP 8 HB2 0.01 0.03 -0.33 -0.04 2.71 2.37 2k8pA12 ASP 8 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.57 2k8pA12 ALA 9 H 0.01 0.19 0.08 -0.55 8.40 8.14 2k8pA12 ALA 9 HA 0.02 0.24 0.89 -0.75 4.34 4.73 2k8pA12 ALA 9 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 2k8pA12 THR 10 H 0.01 0.13 -0.34 -0.55 8.28 7.54 2k8pA12 THR 10 HA 0.01 0.19 0.73 -0.75 4.39 4.56 2k8pA12 THR 10 HB 0.01 0.01 0.16 -0.04 4.32 4.46 2k8pA12 THR 10 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2k8pA12 GLU 11 H 0.01 0.38 -0.01 -0.55 8.60 8.43 2k8pA12 GLU 11 HA 0.01 0.19 0.91 -0.75 4.29 4.63 2k8pA12 GLU 11 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 2k8pA12 GLU 11 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2k8pA12 GLU 11 HG2 0.01 0.05 -0.39 -0.04 2.34 1.96 2k8pA12 GLU 11 HG3 0.01 -0.02 -0.23 -0.04 2.34 2.06 2k8pA12 ILE 12 H 0.00 0.20 0.06 -0.55 8.25 7.97 2k8pA12 ILE 12 HA 0.00 0.16 0.93 -0.75 4.18 4.52 2k8pA12 ILE 12 HB 0.00 0.01 0.21 -0.04 1.89 2.07 2k8pA12 ILE 12 HG12 0.00 -0.03 -0.21 -0.04 1.49 1.20 2k8pA12 ILE 12 HG13 0.00 0.02 -0.04 -0.04 1.21 1.14 2k8pA12 ILE 12 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 2k8pA12 ILE 12 HD13 0.00 0.05 -0.20 -0.04 0.88 0.69 2k8pA12 ILE 13 H 0.00 0.20 -0.07 -0.55 8.25 7.83 2k8pA12 ILE 13 HA 0.00 0.27 0.90 -0.75 4.18 4.59 2k8pA12 ILE 13 HB 0.00 -0.02 0.15 -0.04 1.89 1.97 2k8pA12 ILE 13 HG12 0.00 0.03 -0.08 -0.04 1.49 1.40 2k8pA12 ILE 13 HG13 0.00 -0.02 -0.52 -0.04 1.21 0.64 2k8pA12 ILE 13 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 2k8pA12 ILE 13 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 2k8pA12 PRO 14 HA 0.00 -0.05 0.47 -0.51 4.44 4.36 2k8pA12 PRO 14 HB2 0.00 0.14 0.02 -0.04 2.28 2.41 2k8pA12 PRO 14 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 2k8pA12 PRO 14 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 2k8pA12 PRO 14 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 2k8pA12 PRO 14 HD2 0.00 0.22 0.08 -0.04 3.68 3.94 2k8pA12 PRO 14 HD3 0.00 -0.01 -0.45 -0.04 3.65 3.15 2k8pA12 GLU 15 H 0.01 0.07 0.29 -0.55 8.60 8.42 2k8pA12 GLU 15 HA 0.01 0.20 0.73 -0.75 4.29 4.47 2k8pA12 GLU 15 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 2k8pA12 GLU 15 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.90 2k8pA12 GLU 15 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 2k8pA12 GLU 15 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2k8pA12 LEU 16 H 0.01 -0.08 0.09 -0.55 8.37 7.84 2k8pA12 LEU 16 HA 0.02 0.10 0.49 -0.75 4.35 4.20 2k8pA12 LEU 16 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 2k8pA12 LEU 16 HB3 0.02 0.03 -0.02 -0.04 1.64 1.62 2k8pA12 LEU 16 HG 0.02 0.03 0.07 -0.04 1.64 1.72 2k8pA12 LEU 16 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2k8pA12 LEU 16 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2k8pA12 GLY 17 H 0.03 -0.01 0.15 -0.55 8.43 8.06 2k8pA12 GLY 17 HA2 0.02 0.00 0.22 -0.51 4.01 3.75 2k8pA12 GLY 17 HA3 0.02 0.23 0.71 -0.51 4.01 4.46 2k8pA12 GLU 18 H 0.06 0.05 0.12 -0.55 8.60 8.28 2k8pA12 GLU 18 HA 0.05 0.19 0.91 -0.75 4.29 4.69 2k8pA12 GLU 18 HB2 0.03 -0.07 0.14 -0.04 2.09 2.14 2k8pA12 GLU 18 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 2k8pA12 GLU 18 HG2 0.02 0.13 0.00 -0.04 2.34 2.45 2k8pA12 GLU 18 HG3 0.02 0.00 -0.16 -0.04 2.34 2.17 2k8pA12 TYR 19 H 0.13 0.20 -0.05 -0.55 8.29 8.02 2k8pA12 TYR 19 HA 0.00 0.24 0.89 -0.75 4.56 4.94 2k8pA12 TYR 19 HB2 0.00 -0.06 -0.11 -0.04 3.06 2.86 2k8pA12 TYR 19 HB3 0.00 0.00 0.16 -0.04 2.98 3.10 2k8pA12 TYR 19 HD2 0.00 0.00 0.00 -0.04 7.15 7.11 2k8pA12 TYR 19 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 2k8pA12 PRO 20 HA -0.03 0.02 0.43 -0.51 4.44 4.35 2k8pA12 PRO 20 HB2 -0.06 0.05 0.10 -0.04 2.28 2.33 2k8pA12 PRO 20 HB3 -0.03 0.00 0.07 -0.04 2.02 2.03 2k8pA12 PRO 20 HG2 -0.09 0.05 0.12 -0.04 2.03 2.06 2k8pA12 PRO 20 HG3 -0.04 0.02 0.03 -0.04 2.03 2.01 2k8pA12 PRO 20 HD2 -0.09 0.21 -0.02 -0.04 3.68 3.75 2k8pA12 PRO 20 HD3 -0.00 -0.02 -0.38 -0.04 3.65 3.21 2k8pA12 GLU 21 H -0.04 0.18 0.16 -0.55 8.60 8.35 2k8pA12 GLU 21 HA -0.09 0.12 0.57 -0.75 4.29 4.14 2k8pA12 GLU 21 HB2 -0.25 -0.01 -0.13 -0.04 2.09 1.66 2k8pA12 GLU 21 HB3 -0.07 -0.01 0.14 -0.04 1.99 2.01 2k8pA12 GLU 21 HG2 -0.18 0.14 0.18 -0.04 2.34 2.44 2k8pA12 GLU 21 HG3 -0.52 -0.07 -0.25 -0.04 2.34 1.46 2k8pA12 PRO 22 HA 0.01 0.05 0.46 -0.51 4.44 4.45 2k8pA12 PRO 22 HB2 -0.00 0.16 0.05 -0.04 2.28 2.44 2k8pA12 PRO 22 HB3 -0.00 -0.05 0.12 -0.04 2.02 2.05 2k8pA12 PRO 22 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.04 2k8pA12 PRO 22 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 2k8pA12 PRO 22 HD2 -0.04 0.14 0.03 -0.04 3.68 3.77 2k8pA12 PRO 22 HD3 -0.03 -0.00 0.02 -0.04 3.65 3.60 2k8pA12 PRO 23 HA 0.01 0.08 0.43 -0.51 4.44 4.45 2k8pA12 PRO 23 HB2 0.00 0.13 0.06 -0.04 2.28 2.44 2k8pA12 PRO 23 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 2k8pA12 PRO 23 HG2 0.00 0.04 0.01 -0.04 2.03 2.05 2k8pA12 PRO 23 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 2k8pA12 PRO 23 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 2k8pA12 PRO 23 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 2k8pA12 PRO 24 HA -0.00 0.06 0.43 -0.51 4.44 4.41 2k8pA12 PRO 24 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 2k8pA12 PRO 24 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2k8pA12 PRO 24 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2k8pA12 PRO 24 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2k8pA12 PRO 24 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2k8pA12 PRO 24 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2k8pA12 GLU 25 H -0.00 0.13 0.03 -0.55 8.60 8.22 2k8pA12 GLU 25 HA -0.00 0.12 0.65 -0.75 4.29 4.30 2k8pA12 GLU 25 HB2 -0.00 0.13 -0.19 -0.04 2.09 1.98 2k8pA12 GLU 25 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.05 2k8pA12 GLU 25 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 2k8pA12 GLU 25 HG3 -0.00 -0.00 -0.10 -0.04 2.34 2.20 2k8pA12 LEU 26 H -0.00 0.27 0.12 -0.55 8.37 8.21 2k8pA12 LEU 26 HA -0.00 0.15 0.62 -0.75 4.35 4.37 2k8pA12 LEU 26 HB2 -0.00 0.00 0.15 -0.04 1.64 1.75 2k8pA12 LEU 26 HB3 -0.00 0.06 -0.22 -0.04 1.64 1.44 2k8pA12 LEU 26 HG -0.00 0.01 -0.08 -0.04 1.64 1.53 2k8pA12 LEU 26 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 2k8pA12 LEU 26 HD23 -0.00 -0.00 -0.29 -0.04 0.89 0.55 2k8pA12 GLU 27 H -0.00 0.29 0.22 -0.55 8.60 8.56 2k8pA12 GLU 27 HA -0.00 0.10 0.49 -0.75 4.29 4.12 2k8pA12 GLU 27 HB2 -0.00 -0.03 -0.36 -0.04 2.09 1.65 2k8pA12 GLU 27 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.85 2k8pA12 GLU 27 HG2 -0.00 -0.04 0.17 -0.04 2.34 2.43 2k8pA12 GLU 27 HG3 0.00 0.13 0.10 -0.04 2.34 2.52 2k8pA12 ASN 28 H -0.00 0.24 0.12 -0.55 8.53 8.34 2k8pA12 ASN 28 HA -0.00 0.06 0.54 -0.75 4.76 4.61 2k8pA12 ASN 28 HB2 -0.00 0.01 0.02 -0.04 2.88 2.87 2k8pA12 ASN 28 HB3 -0.00 0.16 -0.05 -0.04 2.79 2.85 2k8pA12 ASN 28 HD21 -0.00 0.01 -0.17 -0.04 7.03 6.83 2k8pA12 ASN 28 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.66 2k8pA12 ASN 29 H -0.00 0.28 0.19 -0.55 8.53 8.45 2k8pA12 ASN 29 HA -0.00 0.14 0.69 -0.75 4.76 4.83 2k8pA12 ASN 29 HB2 -0.00 0.03 0.10 -0.04 2.88 2.97 2k8pA12 ASN 29 HB3 -0.00 -0.00 -0.25 -0.04 2.79 2.50 2k8pA12 ASN 29 HD21 -0.00 -0.04 -0.12 -0.04 7.03 6.83 2k8pA12 ASN 29 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 2k8pA12 LYS 30 H -0.00 0.26 0.20 -0.55 8.42 8.33 2k8pA12 LYS 30 HA -0.00 0.16 0.77 -0.75 4.32 4.49 2k8pA12 LYS 30 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.80 2k8pA12 LYS 30 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2k8pA12 LYS 30 HG2 -0.00 0.02 -0.55 -0.04 1.46 0.89 2k8pA12 LYS 30 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.32 2k8pA12 LYS 30 HD2 -0.00 -0.03 0.17 -0.04 1.69 1.79 2k8pA12 LYS 30 HD3 -0.00 0.05 0.10 -0.04 1.68 1.79 2k8pA12 LYS 30 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2k8pA12 LYS 30 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2k8pA12 THR 31 H -0.00 0.28 0.20 -0.55 8.28 8.22 2k8pA12 THR 31 HA -0.00 0.07 0.45 -0.75 4.39 4.16 2k8pA12 THR 31 HB 0.00 0.20 0.10 -0.04 4.32 4.59 2k8pA12 THR 31 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.98 2k8pA12 MET 32 H 0.00 0.29 0.21 -0.55 8.47 8.42 2k8pA12 MET 32 HA 0.00 0.09 0.45 -0.75 4.52 4.31 2k8pA12 MET 32 HB2 -0.00 -0.07 -0.36 -0.04 2.15 1.68 2k8pA12 MET 32 HB3 0.00 0.00 -0.06 -0.04 2.03 1.93 2k8pA12 MET 32 HG2 0.00 -0.03 0.07 -0.04 2.63 2.63 2k8pA12 MET 32 HG3 -0.00 0.05 0.29 -0.04 2.56 2.86 2k8pA12 MET 32 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 2k8pA12 ASN 33 H 0.00 0.26 0.17 -0.55 8.53 8.42 2k8pA12 ASN 33 HA 0.00 0.07 0.47 -0.75 4.76 4.54 2k8pA12 ASN 33 HB2 0.00 -0.00 0.01 -0.04 2.88 2.85 2k8pA12 ASN 33 HB3 0.00 0.18 0.13 -0.04 2.79 3.06 2k8pA12 ASN 33 HD21 0.00 0.10 -0.50 -0.04 7.03 6.59 2k8pA12 ASN 33 HD22 0.00 0.03 -0.16 -0.04 7.74 7.57 2k8pA12 ARG 34 H 0.00 0.26 0.15 -0.55 8.46 8.31 2k8pA12 ARG 34 HA 0.00 0.06 0.47 -0.75 4.34 4.12 2k8pA12 ARG 34 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 2k8pA12 ARG 34 HB3 0.00 0.19 0.00 -0.04 1.80 1.95 2k8pA12 ARG 34 HG2 0.00 -0.08 -0.20 -0.04 1.67 1.34 2k8pA12 ARG 34 HG3 0.00 0.02 -0.04 -0.04 1.67 1.61 2k8pA12 ARG 34 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 2k8pA12 ARG 34 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2k8pA12 ALA 35 H 0.00 0.19 0.01 -0.55 8.40 8.05 2k8pA12 ALA 35 HA 0.00 0.07 0.51 -0.75 4.34 4.16 2k8pA12 ALA 35 HB3 0.00 0.00 -0.01 -0.04 1.41 1.37 2k8pA12 GLU 36 H 0.00 0.24 0.08 -0.55 8.60 8.37 2k8pA12 GLU 36 HA 0.00 0.13 0.71 -0.75 4.29 4.37 2k8pA12 GLU 36 HB2 0.00 -0.07 -0.01 -0.04 2.09 1.97 2k8pA12 GLU 36 HB3 0.00 0.04 -0.02 -0.04 1.99 1.96 2k8pA12 GLU 36 HG2 -0.00 0.08 0.18 -0.04 2.34 2.56 2k8pA12 GLU 36 HG3 0.00 -0.06 -0.20 -0.04 2.34 2.04 2k8pA12 ASN 37 H 0.00 0.30 0.19 -0.55 8.53 8.48 2k8pA12 ASN 37 HA 0.00 0.10 0.47 -0.75 4.76 4.58 2k8pA12 ASN 37 HB2 0.00 -0.02 0.05 -0.04 2.88 2.86 2k8pA12 ASN 37 HB3 0.00 0.17 0.11 -0.04 2.79 3.03 2k8pA12 ASN 37 HD21 0.00 0.04 -0.34 -0.04 7.03 6.68 2k8pA12 ASN 37 HD22 0.00 0.01 -0.11 -0.04 7.74 7.60 2k8pA12 GLY 38 H 0.00 0.18 0.12 -0.55 8.43 8.18 2k8pA12 GLY 38 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 2k8pA12 GLY 38 HA3 -0.00 0.19 0.72 -0.51 4.01 4.41 2k8pA12 GLY 39 H 0.00 0.13 0.03 -0.55 8.43 8.05 2k8pA12 GLY 39 HA2 -0.00 0.07 0.37 -0.51 4.01 3.94 2k8pA12 GLY 39 HA3 0.00 0.08 0.46 -0.51 4.01 4.05 2k8pA12 ARG 40 H -0.01 0.11 0.01 -0.55 8.46 8.02 2k8pA12 ARG 40 HA 0.00 0.25 0.88 -0.75 4.34 4.71 2k8pA12 ARG 40 HB2 -0.00 -0.10 0.12 -0.04 1.90 1.87 2k8pA12 ARG 40 HB3 -0.00 0.06 0.17 -0.04 1.80 1.99 2k8pA12 ARG 40 HG2 0.01 0.05 0.04 -0.04 1.67 1.74 2k8pA12 ARG 40 HG3 0.01 0.08 -0.27 -0.04 1.67 1.44 2k8pA12 ARG 40 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 2k8pA12 ARG 40 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2k8pA12 PRO 41 HA -0.07 0.05 0.43 -0.51 4.44 4.33 2k8pA12 PRO 41 HB2 -0.22 0.16 0.03 -0.04 2.28 2.21 2k8pA12 PRO 41 HB3 -0.08 -0.04 0.08 -0.04 2.02 1.95 2k8pA12 PRO 41 HG2 -0.22 0.07 -0.05 -0.04 2.03 1.79 2k8pA12 PRO 41 HG3 -0.05 0.02 -0.01 -0.04 2.03 1.95 2k8pA12 PRO 41 HD2 -0.01 0.19 -0.02 -0.04 3.68 3.79 2k8pA12 PRO 41 HD3 -0.02 -0.01 -0.21 -0.04 3.65 3.36 2k8pA12 PRO 42 HA -0.03 0.07 0.45 -0.51 4.44 4.41 2k8pA12 PRO 42 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 2k8pA12 PRO 42 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 2k8pA12 PRO 42 HG2 -0.05 0.02 0.09 -0.04 2.03 2.05 2k8pA12 PRO 42 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2k8pA12 PRO 42 HD2 -0.10 0.07 0.22 -0.04 3.68 3.83 2k8pA12 PRO 42 HD3 -0.05 0.13 0.20 -0.04 3.65 3.88 2k8pA12 HIS 43 H 0.07 0.19 0.11 -0.55 8.41 8.23 2k8pA12 HIS 43 HA 0.02 0.08 0.74 -0.75 4.63 4.72 2k8pA12 HIS 43 HB2 -0.07 0.01 0.07 -0.04 3.26 3.22 2k8pA12 HIS 43 HB3 -0.08 -0.01 0.01 -0.04 3.20 3.06 2k8pA12 HIS 43 HD2 -0.02 -0.01 -0.09 -0.04 6.97 6.81 2k8pA12 HIS 43 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2k8pA12 HIS 44 H 0.19 0.14 -0.05 -0.55 8.41 8.14 2k8pA12 HIS 44 HA -0.01 0.15 0.60 -0.75 4.63 4.61 2k8pA12 HIS 44 HB2 0.07 -0.09 -0.07 -0.04 3.26 3.13 2k8pA12 HIS 44 HB3 0.01 0.02 0.18 -0.04 3.20 3.36 2k8pA12 HIS 44 HD2 -0.09 0.00 0.07 -0.04 6.97 6.90 2k8pA12 HIS 44 HE1 0.01 -0.05 0.03 -0.04 7.75 7.69 2k8pA12 PRO 45 HA 0.23 0.05 0.45 -0.51 4.44 4.66 2k8pA12 PRO 45 HB2 0.05 0.12 0.07 -0.04 2.28 2.48 2k8pA12 PRO 45 HB3 0.06 0.00 0.12 -0.04 2.02 2.17 2k8pA12 PRO 45 HG2 -0.04 0.05 -0.04 -0.04 2.03 1.96 2k8pA12 PRO 45 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 2k8pA12 PRO 45 HD2 -0.07 0.16 0.03 -0.04 3.68 3.75 2k8pA12 PRO 45 HD3 0.03 0.03 0.02 -0.04 3.65 3.69 2k8pA12 PHE 46 H 0.26 0.13 0.20 -0.55 8.34 8.38 2k8pA12 PHE 46 HA 0.02 0.24 0.86 -0.75 4.62 4.99 2k8pA12 PHE 46 HB2 0.02 -0.03 0.03 -0.04 3.15 3.13 2k8pA12 PHE 46 HB3 0.01 -0.06 0.09 -0.04 3.06 3.06 2k8pA12 PHE 46 HD2 0.03 -0.10 -0.12 -0.04 7.28 7.04 2k8pA12 PHE 46 HE2 0.03 0.03 0.01 -0.04 7.38 7.40 2k8pA12 PHE 46 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 2k8pA12 GLU 47 H 0.18 0.24 0.13 -0.55 8.60 8.60 2k8pA12 GLU 47 HA 0.07 0.03 0.44 -0.75 4.29 4.09 2k8pA12 GLU 47 HB2 0.03 -0.03 0.01 -0.04 2.09 2.06 2k8pA12 GLU 47 HB3 0.04 0.23 -0.01 -0.04 1.99 2.21 2k8pA12 GLU 47 HG2 0.00 -0.05 -0.24 -0.04 2.34 2.01 2k8pA12 GLU 47 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 2k8pA12 THR 48 H 0.04 0.21 0.04 -0.55 8.28 8.03 2k8pA12 THR 48 HA 0.03 0.12 0.68 -0.75 4.39 4.47 2k8pA12 THR 48 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 2k8pA12 THR 48 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 2k8pA12 LYS 49 H 0.02 0.24 0.11 -0.55 8.42 8.23 2k8pA12 LYS 49 HA 0.01 0.18 0.95 -0.75 4.32 4.71 2k8pA12 LYS 49 HB2 0.01 -0.05 0.01 -0.04 1.87 1.79 2k8pA12 LYS 49 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 2k8pA12 LYS 49 HG2 0.01 0.09 -0.03 -0.04 1.46 1.48 2k8pA12 LYS 49 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.37 2k8pA12 LYS 49 HD2 0.01 0.00 0.06 -0.04 1.69 1.72 2k8pA12 LYS 49 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 2k8pA12 LYS 49 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2k8pA12 LYS 49 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2k8pA12 ASP 50 H 0.01 0.29 0.19 -0.55 8.40 8.34 2k8pA12 ASP 50 HA 0.01 0.13 0.64 -0.75 4.63 4.65 2k8pA12 ASP 50 HB2 0.01 -0.02 -0.08 -0.04 2.71 2.58 2k8pA12 ASP 50 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 2k8pA12 VAL 51 H 0.00 0.27 0.16 -0.55 8.24 8.12 2k8pA12 VAL 51 HA -0.00 0.06 0.49 -0.75 4.13 3.93 2k8pA12 VAL 51 HB 0.00 0.17 -0.09 -0.04 2.12 2.16 2k8pA12 VAL 51 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2k8pA12 VAL 51 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.85 2k8pA12 SER 52 H -0.01 0.19 0.04 -0.55 8.46 8.14 2k8pA12 SER 52 HA 0.01 0.07 0.51 -0.75 4.49 4.32 2k8pA12 SER 52 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 2k8pA12 SER 52 HB3 0.01 0.17 0.12 -0.04 3.93 4.19 2k8pA12 GLU 53 H 0.00 0.33 0.19 -0.55 8.60 8.57 2k8pA12 GLU 53 HA -0.04 0.09 0.54 -0.75 4.29 4.13 2k8pA12 GLU 53 HB2 -0.07 -0.05 -0.35 -0.04 2.09 1.58 2k8pA12 GLU 53 HB3 -0.12 0.08 -0.14 -0.04 1.99 1.76 2k8pA12 GLU 53 HG2 -0.36 -0.21 0.14 -0.04 2.34 1.87 2k8pA12 GLU 53 HG3 -0.13 0.15 0.21 -0.04 2.34 2.53 2k8pA12 TYR 54 H -0.49 -0.01 0.20 -0.55 8.29 7.44 2k8pA12 TYR 54 HA -0.02 0.25 1.01 -0.75 4.56 5.05 2k8pA12 TYR 54 HB2 -0.03 0.02 0.08 -0.04 3.06 3.10 2k8pA12 TYR 54 HB3 -0.02 0.01 -0.00 -0.04 2.98 2.92 2k8pA12 TYR 54 HD2 -0.02 0.03 -0.11 -0.04 7.15 7.01 2k8pA12 TYR 54 HE2 -0.02 0.02 0.02 -0.04 6.85 6.83 2k8pA12 SER 55 H -0.72 -0.18 0.13 -0.55 8.46 7.15 2k8pA12 SER 55 HA -0.02 0.10 0.32 -0.75 4.49 4.13 2k8pA12 SER 55 HB2 -0.12 -0.01 0.16 -0.04 3.95 3.94 2k8pA12 SER 55 HB3 -0.45 -0.05 0.15 -0.04 3.93 3.54 2k8pA12 CYS 56 H -0.05 0.06 -0.02 -0.55 8.50 7.95 2k8pA12 CYS 56 HA -0.02 0.10 0.32 -0.75 4.58 4.23 2k8pA12 CYS 56 HB2 -0.02 -0.04 -0.18 -0.04 2.97 2.69 2k8pA12 CYS 56 HB3 -0.03 -0.02 -0.22 -0.04 2.97 2.66 2k8pA12 ARG 57 H -0.03 0.39 0.27 -0.55 8.46 8.54 2k8pA12 ARG 57 HA -0.06 -0.05 0.34 -0.75 4.34 3.82 2k8pA12 ARG 57 HB2 -0.02 0.03 0.19 -0.04 1.90 2.06 2k8pA12 ARG 57 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.87 2k8pA12 ARG 57 HG2 -0.04 -0.02 -0.04 -0.04 1.67 1.53 2k8pA12 ARG 57 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2k8pA12 ARG 57 HD2 -0.02 -0.03 -0.06 -0.04 3.22 3.08 2k8pA12 ARG 57 HD3 -0.04 0.05 -0.25 -0.04 3.22 2.94 2k8pA12 GLU 58 H -0.08 0.14 0.25 -0.55 8.60 8.37 2k8pA12 GLU 58 HA -0.11 0.16 0.39 -0.75 4.29 3.97 2k8pA12 GLU 58 HB2 -0.24 -0.01 -0.07 -0.04 2.09 1.73 2k8pA12 GLU 58 HB3 -0.09 0.02 0.07 -0.04 1.99 1.94 2k8pA12 GLU 58 HG2 -0.13 -0.04 0.15 -0.04 2.34 2.28 2k8pA12 GLU 58 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 2k8pA12 LEU 59 H -0.09 0.46 0.31 -0.55 8.37 8.50 2k8pA12 LEU 59 HA -0.11 0.12 0.79 -0.75 4.35 4.39 2k8pA12 LEU 59 HB2 0.07 0.08 0.06 -0.04 1.64 1.81 2k8pA12 LEU 59 HB3 0.36 -0.04 -0.03 -0.04 1.64 1.89 2k8pA12 LEU 59 HG 0.24 -0.04 -0.07 -0.04 1.64 1.74 2k8pA12 LEU 59 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2k8pA12 LEU 59 HD23 0.01 0.03 -0.12 -0.04 0.89 0.76 2k8pA12 HIS 60 H -0.11 0.19 0.12 -0.55 8.41 8.06 2k8pA12 HIS 60 HA 0.09 0.21 0.71 -0.75 4.63 4.89 2k8pA12 HIS 60 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.30 2k8pA12 HIS 60 HB3 0.01 0.00 -0.07 -0.04 3.20 3.10 2k8pA12 HIS 60 HD2 0.01 0.02 -0.21 -0.04 6.97 6.74 2k8pA12 HIS 60 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 2k8pA12 PHE 61 H 0.31 0.81 0.35 -0.55 8.34 9.26 2k8pA12 PHE 61 HA 0.03 0.14 0.91 -0.75 4.62 4.95 2k8pA12 PHE 61 HB2 0.01 0.11 0.11 -0.04 3.15 3.34 2k8pA12 PHE 61 HB3 0.01 0.00 -0.04 -0.04 3.06 2.99 2k8pA12 PHE 61 HD2 -0.00 0.04 -0.24 -0.04 7.28 7.05 2k8pA12 PHE 61 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 2k8pA12 PHE 61 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.21 2k8pA12 THR 62 H 0.05 0.18 0.18 -0.55 8.28 8.14 2k8pA12 THR 62 HA 0.05 0.35 0.98 -0.75 4.39 5.02 2k8pA12 THR 62 HB 0.04 -0.01 -0.02 -0.04 4.32 4.28 2k8pA12 THR 62 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2k8pA12 ARG 63 H 0.02 0.36 0.28 -0.55 8.46 8.57 2k8pA12 ARG 63 HA 0.11 0.11 0.66 -0.75 4.34 4.47 2k8pA12 ARG 63 HB2 0.09 -0.01 -0.29 -0.04 1.90 1.65 2k8pA12 ARG 63 HB3 0.06 0.01 -0.15 -0.04 1.80 1.68 2k8pA12 ARG 63 HG2 0.10 -0.03 0.16 -0.04 1.67 1.86 2k8pA12 ARG 63 HG3 0.10 0.03 -0.01 -0.04 1.67 1.74 2k8pA12 ARG 63 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.15 2k8pA12 ARG 63 HD3 0.07 0.07 -0.05 -0.04 3.22 3.27 2k8pA12 TYR 64 H 0.21 0.19 0.13 -0.55 8.29 8.26 2k8pA12 TYR 64 HA 0.02 0.08 0.74 -0.75 4.56 4.65 2k8pA12 TYR 64 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 2k8pA12 TYR 64 HB3 0.01 0.07 -0.08 -0.04 2.98 2.94 2k8pA12 TYR 64 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.01 2k8pA12 TYR 64 HE2 0.01 0.14 -0.21 -0.04 6.85 6.74 2k8pA12 VAL 65 H -0.02 0.19 0.19 -0.55 8.24 8.05 2k8pA12 VAL 65 HA 0.05 0.16 0.75 -0.75 4.13 4.34 2k8pA12 VAL 65 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 2k8pA12 VAL 65 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 2k8pA12 VAL 65 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.83 2k8pA12 THR 66 H 0.04 0.24 0.15 -0.55 8.28 8.17 2k8pA12 THR 66 HA 0.05 0.01 0.76 -0.75 4.39 4.46 2k8pA12 THR 66 HB 0.04 0.23 0.07 -0.04 4.32 4.62 2k8pA12 THR 66 HG23 0.08 -0.03 -0.33 -0.04 1.22 0.90 2k8pA12 ASP 67 H 0.03 0.24 -0.06 -0.55 8.40 8.05 2k8pA12 ASP 67 HA 0.02 0.12 0.87 -0.75 4.63 4.89 2k8pA12 ASP 67 HB2 0.02 -0.06 -0.14 -0.04 2.71 2.48 2k8pA12 ASP 67 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 2k8pA12 GLY 68 H 0.01 0.14 0.07 -0.55 8.43 8.10 2k8pA12 GLY 68 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 2k8pA12 GLY 68 HA3 0.01 0.17 0.76 -0.51 4.01 4.44 2k8pA12 PRO 69 HA 0.01 0.07 0.40 -0.51 4.44 4.41 2k8pA12 PRO 69 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 2k8pA12 PRO 69 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 2k8pA12 PRO 69 HG2 0.01 0.09 -0.02 -0.04 2.03 2.07 2k8pA12 PRO 69 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 2k8pA12 PRO 69 HD2 0.01 0.16 0.23 -0.04 3.68 4.05 2k8pA12 PRO 69 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 2k8pA12 CYS 70 H 0.01 0.02 -0.69 -0.55 8.50 7.29 2k8pA12 CYS 70 HA 0.02 0.28 0.80 -0.75 4.58 4.92 2k8pA12 CYS 70 HB2 0.02 -0.02 -0.26 -0.04 2.97 2.66 2k8pA12 CYS 70 HB3 0.02 -0.01 -0.58 -0.04 2.97 2.36 2k8pA12 ARG 71 H 0.03 0.70 0.26 -0.55 8.46 8.89 2k8pA12 ARG 71 HA 0.05 0.04 0.83 -0.75 4.34 4.50 2k8pA12 ARG 71 HB2 0.04 0.01 -0.01 -0.04 1.90 1.90 2k8pA12 ARG 71 HB3 0.08 0.08 -0.04 -0.04 1.80 1.88 2k8pA12 ARG 71 HG2 0.03 -0.04 -0.08 -0.04 1.67 1.53 2k8pA12 ARG 71 HG3 0.03 0.16 -0.09 -0.04 1.67 1.72 2k8pA12 ARG 71 HD2 0.02 0.05 -0.50 -0.04 3.22 2.75 2k8pA12 ARG 71 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.02 2k8pA12 SER 72 H 0.10 0.45 0.27 -0.55 8.46 8.73 2k8pA12 SER 72 HA 0.04 -0.00 0.37 -0.75 4.49 4.15 2k8pA12 SER 72 HB2 -0.04 0.04 0.13 -0.04 3.95 4.03 2k8pA12 SER 72 HB3 0.02 -0.00 0.14 -0.04 3.93 4.05 2k8pA12 ALA 73 H 0.03 0.42 0.39 -0.55 8.40 8.70 2k8pA12 ALA 73 HA 0.11 0.09 0.52 -0.75 4.34 4.31 2k8pA12 ALA 73 HB3 0.03 -0.00 0.16 -0.04 1.41 1.56 2k8pA12 LYS 74 H -0.05 0.06 -0.07 -0.55 8.42 7.80 2k8pA12 LYS 74 HA -0.09 0.19 0.73 -0.75 4.32 4.39 2k8pA12 LYS 74 HB2 -0.06 -0.10 0.00 -0.04 1.87 1.66 2k8pA12 LYS 74 HB3 -0.11 0.11 0.05 -0.04 1.79 1.79 2k8pA12 LYS 74 HG2 0.01 0.03 0.09 -0.04 1.46 1.55 2k8pA12 LYS 74 HG3 0.01 0.02 -0.26 -0.04 1.46 1.19 2k8pA12 LYS 74 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2k8pA12 LYS 74 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 2k8pA12 LYS 74 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 2k8pA12 LYS 74 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2k8pA12 PRO 75 HA -0.70 0.07 0.36 -0.51 4.44 3.65 2k8pA12 PRO 75 HB2 -0.12 -0.01 -0.09 -0.04 2.28 2.02 2k8pA12 PRO 75 HB3 -0.25 -0.01 -0.11 -0.04 2.02 1.62 2k8pA12 PRO 75 HG2 -0.10 0.03 -0.05 -0.04 2.03 1.86 2k8pA12 PRO 75 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.02 2k8pA12 PRO 75 HD2 -0.14 0.10 0.19 -0.04 3.68 3.79 2k8pA12 PRO 75 HD3 -0.22 0.17 0.12 -0.04 3.65 3.68 2k8pA12 VAL 76 H -0.12 0.61 0.35 -0.55 8.24 8.54 2k8pA12 VAL 76 HA -0.06 0.16 0.97 -0.75 4.13 4.44 2k8pA12 VAL 76 HB -0.05 -0.01 -0.00 -0.04 2.12 2.01 2k8pA12 VAL 76 HG13 -0.01 -0.02 0.05 -0.04 0.97 0.96 2k8pA12 VAL 76 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2k8pA12 THR 77 H -0.02 0.15 0.12 -0.55 8.28 7.98 2k8pA12 THR 77 HA 0.04 0.36 0.79 -0.75 4.39 4.83 2k8pA12 THR 77 HB -0.01 -0.03 0.15 -0.04 4.32 4.40 2k8pA12 THR 77 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 2k8pA12 GLU 78 H 0.11 0.76 0.38 -0.55 8.60 9.30 2k8pA12 GLU 78 HA 0.04 0.15 0.98 -0.75 4.29 4.70 2k8pA12 GLU 78 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2k8pA12 GLU 78 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 2k8pA12 GLU 78 HG2 0.02 -0.08 -0.15 -0.04 2.34 2.08 2k8pA12 GLU 78 HG3 -0.02 0.17 -0.30 -0.04 2.34 2.14 2k8pA12 LEU 79 H 0.01 0.20 0.17 -0.55 8.37 8.20 2k8pA12 LEU 79 HA 0.03 0.26 0.67 -0.75 4.35 4.56 2k8pA12 LEU 79 HB2 0.01 0.11 0.01 -0.04 1.64 1.73 2k8pA12 LEU 79 HB3 -0.07 -0.07 -0.21 -0.04 1.64 1.25 2k8pA12 LEU 79 HG -0.06 -0.01 -0.20 -0.04 1.64 1.32 2k8pA12 LEU 79 HD13 0.03 -0.00 -0.19 -0.04 0.93 0.72 2k8pA12 LEU 79 HD23 -0.10 -0.05 -0.19 -0.04 0.89 0.51 2k8pA12 VAL 80 H -0.03 0.36 0.31 -0.55 8.24 8.32 2k8pA12 VAL 80 HA -0.08 0.14 0.92 -0.75 4.13 4.36 2k8pA12 VAL 80 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 2k8pA12 VAL 80 HG13 -0.13 0.02 -0.02 -0.04 0.97 0.80 2k8pA12 VAL 80 HG23 -0.30 0.08 -0.18 -0.04 0.95 0.50 2k8pA12 CYS 81 H -0.06 0.16 0.11 -0.55 8.50 8.16 2k8pA12 CYS 81 HA -0.04 0.12 0.66 -0.75 4.58 4.57 2k8pA12 CYS 81 HB2 -0.03 -0.03 0.02 -0.04 2.97 2.89 2k8pA12 CYS 81 HB3 -0.01 0.04 -0.06 -0.04 2.97 2.89 2k8pA12 SER 82 H -0.02 0.18 -0.13 -0.55 8.46 7.94 2k8pA12 SER 82 HA -0.01 0.06 0.55 -0.75 4.49 4.34 2k8pA12 SER 82 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2k8pA12 SER 82 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 2k8pA12 GLY 83 H 0.00 0.24 0.09 -0.55 8.43 8.21 2k8pA12 GLY 83 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2k8pA12 GLY 83 HA3 -0.00 0.09 0.68 -0.51 4.01 4.27 2k8pA12 GLN 84 H 0.02 0.20 0.19 -0.55 8.47 8.33 2k8pA12 GLN 84 HA 0.03 0.43 0.99 -0.75 4.36 5.05 2k8pA12 GLN 84 HB2 0.01 -0.01 0.04 -0.04 2.15 2.14 2k8pA12 GLN 84 HB3 0.02 0.04 -0.00 -0.04 2.02 2.04 2k8pA12 GLN 84 HG2 0.01 -0.09 0.04 -0.04 2.40 2.32 2k8pA12 GLN 84 HG3 0.01 0.02 -0.06 -0.04 2.39 2.32 2k8pA12 GLN 84 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 2k8pA12 GLN 84 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 2k8pA12 CYS 85 H 0.01 0.25 0.04 -0.55 8.50 8.25 2k8pA12 CYS 85 HA 0.04 0.15 0.79 -0.75 4.58 4.81 2k8pA12 CYS 85 HB2 0.04 -0.06 -0.17 -0.04 2.97 2.73 2k8pA12 CYS 85 HB3 0.02 -0.00 -0.06 -0.04 2.97 2.89 2k8pA12 GLY 86 H -0.05 0.16 -0.04 -0.55 8.43 7.95 2k8pA12 GLY 86 HA2 -0.19 0.21 0.84 -0.51 4.01 4.36 2k8pA12 GLY 86 HA3 -0.14 0.00 0.33 -0.51 4.01 3.69 2k8pA12 PRO 87 HA -0.16 0.07 0.41 -0.51 4.44 4.25 2k8pA12 PRO 87 HB2 -0.15 -0.01 -0.03 -0.04 2.28 2.05 2k8pA12 PRO 87 HB3 -0.20 0.01 0.07 -0.04 2.02 1.86 2k8pA12 PRO 87 HG2 -0.15 0.04 -0.04 -0.04 2.03 1.84 2k8pA12 PRO 87 HG3 -0.12 0.04 -0.01 -0.04 2.03 1.90 2k8pA12 PRO 87 HD2 -0.16 0.20 0.01 -0.04 3.68 3.69 2k8pA12 PRO 87 HD3 -0.11 0.04 -0.16 -0.04 3.65 3.38 2k8pA12 ALA 88 H -0.13 0.13 0.05 -0.55 8.40 7.90 2k8pA12 ALA 88 HA -0.14 0.23 0.89 -0.75 4.34 4.57 2k8pA12 ALA 88 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 2k8pA12 ARG 89 H -0.12 0.26 -0.02 -0.55 8.46 8.02 2k8pA12 ARG 89 HA -0.07 0.16 0.96 -0.75 4.34 4.65 2k8pA12 ARG 89 HB2 -0.09 -0.01 0.03 -0.04 1.90 1.79 2k8pA12 ARG 89 HB3 -0.06 0.06 -0.09 -0.04 1.80 1.67 2k8pA12 ARG 89 HG2 -0.07 0.06 -0.01 -0.04 1.67 1.61 2k8pA12 ARG 89 HG3 -0.09 -0.05 -0.12 -0.04 1.67 1.37 2k8pA12 ARG 89 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 2k8pA12 ARG 89 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.13 2k8pA12 LEU 90 H -0.05 0.17 0.16 -0.55 8.37 8.11 2k8pA12 LEU 90 HA -0.05 0.20 0.93 -0.75 4.35 4.67 2k8pA12 LEU 90 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 2k8pA12 LEU 90 HB3 -0.03 0.01 -0.05 -0.04 1.64 1.53 2k8pA12 LEU 90 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 2k8pA12 LEU 90 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 2k8pA12 LEU 90 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 2k8pA12 LEU 91 H -0.02 0.19 0.15 -0.55 8.37 8.15 2k8pA12 LEU 91 HA -0.01 0.27 0.92 -0.75 4.35 4.77 2k8pA12 LEU 91 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 2k8pA12 LEU 91 HB3 0.00 -0.17 -0.00 -0.04 1.64 1.43 2k8pA12 LEU 91 HG -0.01 0.06 -0.01 -0.04 1.64 1.64 2k8pA12 LEU 91 HD13 -0.04 -0.02 -0.26 -0.04 0.93 0.57 2k8pA12 LEU 91 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 2k8pA12 PRO 92 HA 0.01 0.12 0.42 -0.51 4.44 4.48 2k8pA12 PRO 92 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2k8pA12 PRO 92 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2k8pA12 PRO 92 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 2k8pA12 PRO 92 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2k8pA12 PRO 92 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2k8pA12 PRO 92 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 2k8pA12 ASN 93 H 0.02 0.10 -0.33 -0.55 8.53 7.78 2k8pA12 ASN 93 HA 0.04 0.23 0.87 -0.75 4.76 5.15 2k8pA12 ASN 93 HB2 0.05 0.04 0.21 -0.04 2.88 3.13 2k8pA12 ASN 93 HB3 0.03 0.03 0.01 -0.04 2.79 2.82 2k8pA12 ASN 93 HD21 0.05 0.05 -0.12 -0.04 7.03 6.97 2k8pA12 ASN 93 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2k8pA12 ALA 94 H 0.04 0.31 -0.49 -0.55 8.40 7.71 2k8pA12 ALA 94 HA 0.15 0.26 0.79 -0.75 4.34 4.79 2k8pA12 ALA 94 HB3 0.01 -0.03 0.08 -0.04 1.41 1.42 2k8pA12 ILE 95 H 0.09 0.15 -0.14 -0.55 8.25 7.80 2k8pA12 ILE 95 HA 0.08 0.12 0.78 -0.75 4.18 4.40 2k8pA12 ILE 95 HB 0.05 0.04 0.01 -0.04 1.89 1.95 2k8pA12 ILE 95 HG12 0.04 -0.07 -0.12 -0.04 1.49 1.31 2k8pA12 ILE 95 HG13 0.03 0.04 -0.00 -0.04 1.21 1.24 2k8pA12 ILE 95 HG23 0.04 -0.02 0.03 -0.04 0.93 0.94 2k8pA12 ILE 95 HD13 0.03 0.03 -0.12 -0.04 0.88 0.78 2k8pA12 GLY 96 H 0.08 -0.04 0.08 -0.55 8.43 8.01 2k8pA12 GLY 96 HA2 0.05 0.04 0.29 -0.51 4.01 3.89 2k8pA12 GLY 96 HA3 0.10 0.19 0.42 -0.51 4.01 4.21 2k8pA12 ARG 97 H 0.05 0.05 0.14 -0.55 8.46 8.15 2k8pA12 ARG 97 HA 0.04 -0.02 0.35 -0.75 4.34 3.95 2k8pA12 ARG 97 HB2 0.03 0.21 0.06 -0.04 1.90 2.17 2k8pA12 ARG 97 HB3 0.03 -0.01 0.19 -0.04 1.80 1.96 2k8pA12 ARG 97 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 2k8pA12 ARG 97 HG3 0.02 0.02 -0.29 -0.04 1.67 1.39 2k8pA12 ARG 97 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 2k8pA12 ARG 97 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 2k8pA12 GLY 98 H 0.08 -0.19 -0.45 -0.55 8.43 7.32 2k8pA12 GLY 98 HA2 0.06 -0.11 0.32 -0.51 4.01 3.77 2k8pA12 GLY 98 HA3 0.08 0.28 0.85 -0.51 4.01 4.70 2k8pA12 LYS 99 H 0.07 0.03 0.09 -0.55 8.42 8.06 2k8pA12 LYS 99 HA 0.11 0.10 0.37 -0.75 4.32 4.16 2k8pA12 LYS 99 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 2k8pA12 LYS 99 HB3 -0.04 0.04 -0.00 -0.04 1.79 1.75 2k8pA12 LYS 99 HG2 -0.10 0.06 0.07 -0.04 1.46 1.45 2k8pA12 LYS 99 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 2k8pA12 LYS 99 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.59 2k8pA12 LYS 99 HD3 -0.05 0.02 -0.08 -0.04 1.68 1.52 2k8pA12 LYS 99 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2k8pA12 LYS 99 HE3 0.00 -0.05 0.04 -0.04 2.99 2.95 2k8pA12 TRP 100 H -0.32 0.18 0.13 -0.55 7.97 7.42 2k8pA12 TRP 100 HA 0.09 0.13 0.77 -0.75 4.62 4.86 2k8pA12 TRP 100 HB2 0.03 -0.04 -0.03 -0.04 3.23 3.15 2k8pA12 TRP 100 HB3 0.04 0.14 -0.11 -0.04 3.23 3.26 2k8pA12 TRP 100 HD1 0.04 0.14 -0.11 -0.04 7.22 7.24 2k8pA12 TRP 100 HE1 0.03 0.01 -0.06 -0.04 10.20 10.13 2k8pA12 TRP 100 HE3 -0.04 -0.02 -0.14 -0.04 7.59 7.34 2k8pA12 TRP 100 HZ2 0.01 0.01 0.02 -0.04 7.44 7.44 2k8pA12 TRP 100 HZ3 -0.08 -0.01 -0.00 -0.04 7.13 6.99 2k8pA12 TRP 100 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.13 2k8pA12 TRP 101 H 0.30 0.21 -0.03 -0.55 7.97 7.91 2k8pA12 TRP 101 HA 0.01 0.08 0.62 -0.75 4.62 4.58 2k8pA12 TRP 101 HB2 -0.13 -0.05 -0.33 -0.04 3.23 2.68 2k8pA12 TRP 101 HB3 -0.03 0.00 0.08 -0.04 3.23 3.24 2k8pA12 TRP 101 HD1 -0.32 0.04 0.08 -0.04 7.22 6.98 2k8pA12 TRP 101 HE1 -0.13 -0.04 0.02 -0.04 10.20 10.02 2k8pA12 TRP 101 HE3 -0.00 -0.05 -0.29 -0.04 7.59 7.21 2k8pA12 TRP 101 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.34 2k8pA12 TRP 101 HZ3 0.01 -0.04 -0.13 -0.04 7.13 6.93 2k8pA12 TRP 101 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.07 2k8pA12 ARG 102 H -0.13 0.12 0.09 -0.55 8.46 7.99 2k8pA12 ARG 102 HA 0.09 0.18 0.85 -0.75 4.34 4.70 2k8pA12 ARG 102 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.87 2k8pA12 ARG 102 HB3 -0.03 0.16 0.05 -0.04 1.80 1.93 2k8pA12 ARG 102 HG2 0.03 0.01 0.05 -0.04 1.67 1.72 2k8pA12 ARG 102 HG3 0.08 0.03 0.00 -0.04 1.67 1.74 2k8pA12 ARG 102 HD2 0.11 -0.06 -0.07 -0.04 3.22 3.16 2k8pA12 ARG 102 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 2k8pA12 PRO 103 HA 0.01 0.10 0.40 -0.51 4.44 4.45 2k8pA12 PRO 103 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 2k8pA12 PRO 103 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 2k8pA12 PRO 103 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 2k8pA12 PRO 103 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 2k8pA12 PRO 103 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2k8pA12 PRO 103 HD3 0.09 0.17 0.21 -0.04 3.65 4.08 2k8pA12 SER 104 H 0.00 0.24 0.06 -0.55 8.46 8.22 2k8pA12 SER 104 HA -0.01 -0.02 0.44 -0.75 4.49 4.14 2k8pA12 SER 104 HB2 -0.17 0.04 -0.36 -0.04 3.95 3.43 2k8pA12 SER 104 HB3 -0.06 -0.07 -0.06 -0.04 3.93 3.70 2k8pA12 GLY 105 H 0.04 0.09 0.13 -0.55 8.43 8.15 2k8pA12 GLY 105 HA2 0.07 0.03 0.38 -0.51 4.01 3.99 2k8pA12 GLY 105 HA3 0.08 0.02 0.54 -0.51 4.01 4.14 2k8pA12 PRO 106 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2k8pA12 PRO 106 HB2 0.00 0.07 -0.10 -0.04 2.28 2.21 2k8pA12 PRO 106 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2k8pA12 PRO 106 HG2 0.16 0.01 0.06 -0.04 2.03 2.23 2k8pA12 PRO 106 HG3 0.10 0.04 0.05 -0.04 2.03 2.17 2k8pA12 PRO 106 HD2 0.12 0.04 0.32 -0.04 3.68 4.12 2k8pA12 PRO 106 HD3 0.09 0.12 0.20 -0.04 3.65 4.02 2k8pA12 ASP 107 H 0.14 0.01 -0.02 -0.55 8.40 7.99 2k8pA12 ASP 107 HA 0.20 0.20 0.50 -0.75 4.63 4.78 2k8pA12 ASP 107 HB2 0.13 0.00 -0.29 -0.04 2.71 2.51 2k8pA12 ASP 107 HB3 0.12 0.12 0.24 -0.04 2.70 3.14 2k8pA12 PHE 108 H 0.42 0.17 0.25 -0.55 8.34 8.63 2k8pA12 PHE 108 HA 0.04 0.03 0.37 -0.75 4.62 4.31 2k8pA12 PHE 108 HB2 0.05 -0.29 0.20 -0.04 3.15 3.07 2k8pA12 PHE 108 HB3 0.04 0.13 0.03 -0.04 3.06 3.21 2k8pA12 PHE 108 HD2 0.04 0.00 -0.07 -0.04 7.28 7.21 2k8pA12 PHE 108 HE2 0.04 0.01 -0.03 -0.04 7.38 7.35 2k8pA12 PHE 108 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2k8pA12 ARG 109 H 0.01 -0.01 0.26 -0.55 8.46 8.17 2k8pA12 ARG 109 HA 0.07 0.20 0.98 -0.75 4.34 4.83 2k8pA12 ARG 109 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.94 2k8pA12 ARG 109 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 2k8pA12 ARG 109 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 2k8pA12 ARG 109 HG3 -0.01 0.10 -0.06 -0.04 1.67 1.66 2k8pA12 ARG 109 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2k8pA12 ARG 109 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 2k8pA12 CYS 110 H 0.12 -0.03 0.19 -0.55 8.50 8.22 2k8pA12 CYS 110 HA 0.09 -0.15 0.66 -0.75 4.58 4.42 2k8pA12 CYS 110 HB2 0.03 0.09 -0.40 -0.04 2.97 2.64 2k8pA12 CYS 110 HB3 0.03 -0.06 -0.10 -0.04 2.97 2.80 2k8pA12 ILE 111 H 0.10 0.25 0.25 -0.55 8.25 8.30 2k8pA12 ILE 111 HA 0.20 0.15 0.89 -0.75 4.18 4.67 2k8pA12 ILE 111 HB 0.07 0.08 0.08 -0.04 1.89 2.08 2k8pA12 ILE 111 HG12 0.04 -0.10 -0.15 -0.04 1.49 1.25 2k8pA12 ILE 111 HG13 0.05 0.03 -0.03 -0.04 1.21 1.22 2k8pA12 ILE 111 HG23 0.07 -0.03 -0.08 -0.04 0.93 0.85 2k8pA12 ILE 111 HD13 0.01 0.03 -0.10 -0.04 0.88 0.79 2k8pA12 PRO 112 HA 0.04 0.09 0.47 -0.51 4.44 4.53 2k8pA12 PRO 112 HB2 0.20 0.08 0.08 -0.04 2.28 2.60 2k8pA12 PRO 112 HB3 0.13 0.04 0.15 -0.04 2.02 2.29 2k8pA12 PRO 112 HG2 0.11 0.02 0.01 -0.04 2.03 2.12 2k8pA12 PRO 112 HG3 0.12 0.05 0.08 -0.04 2.03 2.24 2k8pA12 PRO 112 HD2 0.12 0.06 0.23 -0.04 3.68 4.05 2k8pA12 PRO 112 HD3 0.14 0.18 0.24 -0.04 3.65 4.18 2k8pA12 ASP 113 H 0.01 0.25 0.17 -0.55 8.40 8.29 2k8pA12 ASP 113 HA 0.06 0.16 0.59 -0.75 4.63 4.67 2k8pA12 ASP 113 HB2 -0.00 -0.08 -0.60 -0.04 2.71 1.98 2k8pA12 ASP 113 HB3 -0.02 0.00 -0.35 -0.04 2.70 2.29 2k8pA12 ARG 114 H 0.04 0.10 0.08 -0.55 8.46 8.12 2k8pA12 ARG 114 HA 0.14 0.03 0.39 -0.75 4.34 4.15 2k8pA12 ARG 114 HB2 0.04 -0.00 0.13 -0.04 1.90 2.03 2k8pA12 ARG 114 HB3 0.03 -0.02 0.06 -0.04 1.80 1.82 2k8pA12 ARG 114 HG2 0.06 0.27 -0.05 -0.04 1.67 1.90 2k8pA12 ARG 114 HG3 0.07 -0.06 0.12 -0.04 1.67 1.75 2k8pA12 ARG 114 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 2k8pA12 ARG 114 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2k8pA12 TYR 115 H 0.25 0.09 0.21 -0.55 8.29 8.30 2k8pA12 TYR 115 HA 0.01 -0.07 0.99 -0.75 4.56 4.73 2k8pA12 TYR 115 HB2 0.00 -0.03 0.06 -0.04 3.06 3.05 2k8pA12 TYR 115 HB3 0.00 0.02 -0.03 -0.04 2.98 2.93 2k8pA12 TYR 115 HD2 0.00 -0.00 -0.26 -0.04 7.15 6.85 2k8pA12 TYR 115 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2k8pA12 ARG 116 H 0.12 0.78 0.22 -0.55 8.46 9.03 2k8pA12 ARG 116 HA 0.06 0.07 0.80 -0.75 4.34 4.51 2k8pA12 ARG 116 HB2 0.01 0.07 -0.05 -0.04 1.90 1.88 2k8pA12 ARG 116 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.73 2k8pA12 ARG 116 HG2 0.03 0.15 -0.09 -0.04 1.67 1.72 2k8pA12 ARG 116 HG3 0.01 0.01 -0.07 -0.04 1.67 1.57 2k8pA12 ARG 116 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2k8pA12 ARG 116 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 2k8pA12 ALA 117 H 0.04 0.15 0.09 -0.55 8.40 8.13 2k8pA12 ALA 117 HA 0.04 0.30 0.88 -0.75 4.34 4.81 2k8pA12 ALA 117 HB3 0.03 -0.02 0.02 -0.04 1.41 1.40 2k8pA12 GLN 118 H 0.02 0.54 0.40 -0.55 8.47 8.88 2k8pA12 GLN 118 HA 0.01 0.14 0.84 -0.75 4.36 4.59 2k8pA12 GLN 118 HB2 0.01 0.03 0.03 -0.04 2.15 2.17 2k8pA12 GLN 118 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 2k8pA12 GLN 118 HG2 -0.01 0.00 -0.22 -0.04 2.40 2.14 2k8pA12 GLN 118 HG3 -0.00 -0.11 0.11 -0.04 2.39 2.34 2k8pA12 GLN 118 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 2k8pA12 GLN 118 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 2k8pA12 ARG 119 H 0.00 0.17 0.17 -0.55 8.46 8.25 2k8pA12 ARG 119 HA 0.00 0.16 0.87 -0.75 4.34 4.63 2k8pA12 ARG 119 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 2k8pA12 ARG 119 HB3 0.00 0.03 -0.08 -0.04 1.80 1.71 2k8pA12 ARG 119 HG2 0.00 -0.02 -0.15 -0.04 1.67 1.47 2k8pA12 ARG 119 HG3 0.00 -0.00 -0.19 -0.04 1.67 1.44 2k8pA12 ARG 119 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 2k8pA12 ARG 119 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 2k8pA12 VAL 120 H -0.00 0.78 0.34 -0.55 8.24 8.81 2k8pA12 VAL 120 HA -0.01 0.15 0.83 -0.75 4.13 4.34 2k8pA12 VAL 120 HB -0.02 0.02 0.03 -0.04 2.12 2.11 2k8pA12 VAL 120 HG13 0.00 -0.06 0.04 -0.04 0.97 0.91 2k8pA12 VAL 120 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.87 2k8pA12 GLN 121 H -0.01 0.18 0.17 -0.55 8.47 8.26 2k8pA12 GLN 121 HA 0.00 0.17 0.92 -0.75 4.36 4.70 2k8pA12 GLN 121 HB2 0.00 0.02 -0.02 -0.04 2.15 2.11 2k8pA12 GLN 121 HB3 0.00 -0.03 0.20 -0.04 2.02 2.15 2k8pA12 GLN 121 HG2 0.01 -0.02 -0.15 -0.04 2.40 2.20 2k8pA12 GLN 121 HG3 0.01 0.06 -0.15 -0.04 2.39 2.26 2k8pA12 GLN 121 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2k8pA12 GLN 121 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 2k8pA12 LEU 122 H 0.01 0.68 0.20 -0.55 8.37 8.71 2k8pA12 LEU 122 HA 0.03 0.12 0.52 -0.75 4.35 4.26 2k8pA12 LEU 122 HB2 0.02 0.04 0.02 -0.04 1.64 1.67 2k8pA12 LEU 122 HB3 0.03 -0.05 -0.36 -0.04 1.64 1.22 2k8pA12 LEU 122 HG 0.02 -0.11 -0.24 -0.04 1.64 1.27 2k8pA12 LEU 122 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 2k8pA12 LEU 122 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.65 2k8pA12 LEU 123 H 0.03 0.80 0.29 -0.55 8.37 8.95 2k8pA12 LEU 123 HA 0.02 0.12 0.92 -0.75 4.35 4.65 2k8pA12 LEU 123 HB2 0.03 0.06 0.12 -0.04 1.64 1.80 2k8pA12 LEU 123 HB3 0.02 0.11 -0.01 -0.04 1.64 1.72 2k8pA12 LEU 123 HG 0.02 -0.00 -0.01 -0.04 1.64 1.61 2k8pA12 LEU 123 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2k8pA12 LEU 123 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 2k8pA12 CYS 124 H 0.01 0.24 0.03 -0.55 8.50 8.24 2k8pA12 CYS 124 HA 0.01 0.19 0.90 -0.75 4.58 4.93 2k8pA12 CYS 124 HB2 0.01 0.18 -0.21 -0.04 2.97 2.91 2k8pA12 CYS 124 HB3 0.01 0.03 -0.10 -0.04 2.97 2.86 2k8pA12 PRO 125 HA 0.01 0.10 0.39 -0.51 4.44 4.42 2k8pA12 PRO 125 HB2 0.00 -0.05 0.07 -0.04 2.28 2.26 2k8pA12 PRO 125 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2k8pA12 PRO 125 HG2 0.00 -0.05 0.00 -0.04 2.03 1.95 2k8pA12 PRO 125 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2k8pA12 PRO 125 HD2 0.01 0.06 0.14 -0.04 3.68 3.84 2k8pA12 PRO 125 HD3 0.01 0.27 0.22 -0.04 3.65 4.11 2k8pA12 GLY 126 H 0.00 0.08 0.14 -0.55 8.43 8.11 2k8pA12 GLY 126 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2k8pA12 GLY 126 HA3 0.00 -0.07 0.42 -0.51 4.01 3.85 2k8pA12 GLY 127 H 0.00 0.03 0.22 -0.55 8.43 8.14 2k8pA12 GLY 127 HA2 0.00 0.24 0.85 -0.51 4.01 4.59 2k8pA12 GLY 127 HA3 0.00 -0.07 0.31 -0.51 4.01 3.75 2k8pA12 GLU 128 H 0.00 0.11 0.06 -0.55 8.60 8.23 2k8pA12 GLU 128 HA 0.00 -0.09 0.39 -0.75 4.29 3.84 2k8pA12 GLU 128 HB2 0.00 0.09 0.08 -0.04 2.09 2.22 2k8pA12 GLU 128 HB3 0.01 0.10 -0.10 -0.04 1.99 1.96 2k8pA12 GLU 128 HG2 0.00 -0.08 0.05 -0.04 2.34 2.28 2k8pA12 GLU 128 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 2k8pA12 ALA 129 H 0.00 -0.03 0.20 -0.55 8.40 8.03 2k8pA12 ALA 129 HA 0.01 0.11 0.48 -0.75 4.34 4.17 2k8pA12 ALA 129 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 2k8pA12 PRO 130 HA 0.01 0.07 0.50 -0.51 4.44 4.50 2k8pA12 PRO 130 HB2 0.01 -0.07 0.08 -0.04 2.28 2.26 2k8pA12 PRO 130 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 2k8pA12 PRO 130 HG2 0.01 -0.03 -0.02 -0.04 2.03 1.95 2k8pA12 PRO 130 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2k8pA12 PRO 130 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2k8pA12 PRO 130 HD3 0.01 0.17 0.21 -0.04 3.65 3.99 2k8pA12 ARG 131 H 0.01 0.63 0.24 -0.55 8.46 8.79 2k8pA12 ARG 131 HA 0.01 0.07 0.71 -0.75 4.34 4.38 2k8pA12 ARG 131 HB2 0.01 0.10 -0.26 -0.04 1.90 1.70 2k8pA12 ARG 131 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2k8pA12 ARG 131 HG2 0.01 -0.00 -0.13 -0.04 1.67 1.50 2k8pA12 ARG 131 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2k8pA12 ARG 131 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2k8pA12 ARG 131 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2k8pA12 ALA 132 H 0.01 0.14 0.13 -0.55 8.40 8.13 2k8pA12 ALA 132 HA 0.00 0.31 0.85 -0.75 4.34 4.74 2k8pA12 ALA 132 HB3 0.00 -0.01 0.04 -0.04 1.41 1.41 2k8pA12 ARG 133 H 0.00 0.61 0.32 -0.55 8.46 8.84 2k8pA12 ARG 133 HA 0.01 0.12 0.87 -0.75 4.34 4.58 2k8pA12 ARG 133 HB2 0.01 0.04 -0.23 -0.04 1.90 1.68 2k8pA12 ARG 133 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.68 2k8pA12 ARG 133 HG2 0.01 0.03 0.07 -0.04 1.67 1.73 2k8pA12 ARG 133 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.52 2k8pA12 ARG 133 HD2 0.01 -0.07 -0.26 -0.04 3.22 2.86 2k8pA12 ARG 133 HD3 0.01 0.11 -0.04 -0.04 3.22 3.27 2k8pA12 LYS 134 H 0.01 0.15 0.13 -0.55 8.42 8.15 2k8pA12 LYS 134 HA 0.01 0.21 0.75 -0.75 4.32 4.53 2k8pA12 LYS 134 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 2k8pA12 LYS 134 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.74 2k8pA12 LYS 134 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 2k8pA12 LYS 134 HG3 0.01 0.01 -0.22 -0.04 1.46 1.22 2k8pA12 LYS 134 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2k8pA12 LYS 134 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.55 2k8pA12 LYS 134 HE2 0.01 0.02 -0.06 -0.04 2.99 2.91 2k8pA12 LYS 134 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.84 2k8pA12 VAL 135 H 0.01 0.81 0.35 -0.55 8.24 8.87 2k8pA12 VAL 135 HA 0.02 0.14 0.95 -0.75 4.13 4.48 2k8pA12 VAL 135 HB 0.02 0.01 -0.08 -0.04 2.12 2.03 2k8pA12 VAL 135 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 2k8pA12 VAL 135 HG23 0.01 0.00 0.11 -0.04 0.95 1.03 2k8pA12 ARG 136 H 0.03 0.19 0.09 -0.55 8.46 8.22 2k8pA12 ARG 136 HA 0.07 0.09 0.71 -0.75 4.34 4.46 2k8pA12 ARG 136 HB2 0.02 -0.00 0.08 -0.04 1.90 1.96 2k8pA12 ARG 136 HB3 0.05 0.02 0.14 -0.04 1.80 1.96 2k8pA12 ARG 136 HG2 -0.01 -0.00 -0.09 -0.04 1.67 1.52 2k8pA12 ARG 136 HG3 0.07 -0.01 -0.09 -0.04 1.67 1.60 2k8pA12 ARG 136 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2k8pA12 ARG 136 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2k8pA12 LEU 137 H 0.09 0.53 0.27 -0.55 8.37 8.71 2k8pA12 LEU 137 HA 0.09 0.15 0.98 -0.75 4.35 4.83 2k8pA12 LEU 137 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2k8pA12 LEU 137 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.58 2k8pA12 LEU 137 HG 0.03 0.23 0.27 -0.04 1.64 2.13 2k8pA12 LEU 137 HD13 0.01 -0.04 0.11 -0.04 0.93 0.98 2k8pA12 LEU 137 HD23 0.03 -0.09 -0.14 -0.04 0.89 0.65 2k8pA12 VAL 138 H -0.12 0.16 0.21 -0.55 8.24 7.93 2k8pA12 VAL 138 HA -1.12 -0.02 0.48 -0.75 4.13 2.71 2k8pA12 VAL 138 HB -0.22 0.14 0.16 -0.04 2.12 2.16 2k8pA12 VAL 138 HG13 -0.25 -0.05 -0.18 -0.04 0.97 0.45 2k8pA12 VAL 138 HG23 -0.60 -0.01 0.09 -0.04 0.95 0.39 2k8pA12 ALA 139 H -0.30 0.34 0.45 -0.55 8.40 8.35 2k8pA12 ALA 139 HA -0.05 0.18 0.87 -0.75 4.34 4.59 2k8pA12 ALA 139 HB3 -0.01 -0.01 -0.29 -0.04 1.41 1.06 2k8pA12 SER 140 H -0.13 0.31 0.18 -0.55 8.46 8.28 2k8pA12 SER 140 HA -0.04 0.21 0.71 -0.75 4.49 4.61 2k8pA12 SER 140 HB2 -0.02 -0.05 -0.00 -0.04 3.95 3.84 2k8pA12 SER 140 HB3 -0.02 0.08 0.05 -0.04 3.93 4.00 2k8pA12 CYS 141 H -0.03 0.25 0.11 -0.55 8.50 8.28 2k8pA12 CYS 141 HA -0.02 0.06 0.49 -0.75 4.58 4.35 2k8pA12 CYS 141 HB2 -0.05 -0.03 -0.36 -0.04 2.97 2.48 2k8pA12 CYS 141 HB3 -0.03 -0.00 -0.19 -0.04 2.97 2.71 2k8pA12 LYS 142 H 0.01 0.65 0.15 -0.55 8.42 8.67 2k8pA12 LYS 142 HA 0.01 0.13 0.96 -0.75 4.32 4.67 2k8pA12 LYS 142 HB2 0.03 0.08 -0.04 -0.04 1.87 1.89 2k8pA12 LYS 142 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 2k8pA12 LYS 142 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 2k8pA12 LYS 142 HG3 0.01 -0.14 -0.48 -0.04 1.46 0.81 2k8pA12 LYS 142 HD2 0.02 0.09 -0.03 -0.04 1.69 1.73 2k8pA12 LYS 142 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2k8pA12 LYS 142 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 2k8pA12 LYS 142 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2k8pA12 CYS 143 H 0.03 0.18 0.13 -0.55 8.50 8.29 2k8pA12 CYS 143 HA 0.05 0.11 1.02 -0.75 4.58 5.01 2k8pA12 CYS 143 HB2 0.04 0.09 -0.20 -0.04 2.97 2.87 2k8pA12 CYS 143 HB3 0.03 -0.01 -0.17 -0.04 2.97 2.78 2k8pA12 LYS 144 H 0.08 0.19 0.03 -0.55 8.42 8.17 2k8pA12 LYS 144 HA 0.03 0.18 0.66 -0.75 4.32 4.44 2k8pA12 LYS 144 HB2 0.02 -0.07 -0.34 -0.04 1.87 1.44 2k8pA12 LYS 144 HB3 0.01 -0.02 -0.19 -0.04 1.79 1.55 2k8pA12 LYS 144 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2k8pA12 LYS 144 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 2k8pA12 LYS 144 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 2k8pA12 LYS 144 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 2k8pA12 LYS 144 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2k8pA12 LYS 144 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 2k8pA12 ARG 145 H 0.04 0.20 0.11 -0.55 8.46 8.26 2k8pA12 ARG 145 HA 0.18 0.19 0.95 -0.75 4.34 4.91 2k8pA12 ARG 145 HB2 0.21 0.03 0.03 -0.04 1.90 2.13 2k8pA12 ARG 145 HB3 0.08 0.09 -0.03 -0.04 1.80 1.90 2k8pA12 ARG 145 HG2 0.03 -0.11 0.22 -0.04 1.67 1.76 2k8pA12 ARG 145 HG3 0.18 -0.01 0.06 -0.04 1.67 1.85 2k8pA12 ARG 145 HD2 -0.19 0.01 0.03 -0.04 3.22 3.03 2k8pA12 ARG 145 HD3 -0.11 0.22 0.12 -0.04 3.22 3.41 2k8pA12 LEU 146 H 0.19 0.07 0.23 -0.55 8.37 8.32 2k8pA12 LEU 146 HA 0.10 0.22 0.80 -0.75 4.35 4.71 2k8pA12 LEU 146 HB2 -0.05 -0.01 0.19 -0.04 1.64 1.74 2k8pA12 LEU 146 HB3 -0.04 0.06 -0.06 -0.04 1.64 1.56 2k8pA12 LEU 146 HG -0.27 -0.11 -0.02 -0.04 1.64 1.19 2k8pA12 LEU 146 HD13 -0.53 0.07 -0.03 -0.04 0.93 0.40 2k8pA12 LEU 146 HD23 -0.26 0.01 -0.18 -0.04 0.89 0.42 2k8pA12 THR 147 H 0.04 0.15 0.17 -0.55 8.28 8.09 2k8pA12 THR 147 HA 0.14 0.14 0.99 -0.75 4.39 4.91 2k8pA12 THR 147 HB 0.04 0.04 0.05 -0.04 4.32 4.40 2k8pA12 THR 147 HG23 0.05 0.06 0.01 -0.04 1.22 1.31 2k8pA12 ARG 148 H 0.13 0.26 0.25 -0.55 8.46 8.55 2k8pA12 ARG 148 HA 0.11 0.12 0.62 -0.75 4.34 4.45 2k8pA12 ARG 148 HB2 0.18 -0.07 -0.13 -0.04 1.90 1.83 2k8pA12 ARG 148 HB3 0.15 0.06 0.02 -0.04 1.80 1.99 2k8pA12 ARG 148 HG2 0.10 0.00 0.21 -0.04 1.67 1.94 2k8pA12 ARG 148 HG3 0.17 0.04 -0.06 -0.04 1.67 1.78 2k8pA12 ARG 148 HD2 0.14 0.01 0.03 -0.04 3.22 3.36 2k8pA12 ARG 148 HD3 0.11 0.01 0.05 -0.04 3.22 3.35 2k8pA12 PHE 149 H 0.17 0.26 0.22 -0.55 8.34 8.44 2k8pA12 PHE 149 HA -0.11 0.12 0.53 -0.75 4.62 4.40 2k8pA12 PHE 149 HB2 -0.04 -0.02 -0.34 -0.04 3.15 2.70 2k8pA12 PHE 149 HB3 -0.06 0.03 0.02 -0.04 3.06 3.02 2k8pA12 PHE 149 HD2 -0.09 0.16 0.20 -0.04 7.28 7.51 2k8pA12 PHE 149 HE2 -0.08 -0.01 0.07 -0.04 7.38 7.32 2k8pA12 PHE 149 HZ -0.08 -0.01 0.05 -0.04 7.32 7.23 2k8pA12 HIS 150 H -0.59 0.29 0.24 -0.55 8.41 7.80 2k8pA12 HIS 150 HA 0.03 0.07 0.45 -0.75 4.63 4.42 2k8pA12 HIS 150 HB2 -0.05 -0.01 0.21 -0.04 3.26 3.38 2k8pA12 HIS 150 HB3 -0.04 0.17 0.08 -0.04 3.20 3.37 2k8pA12 HIS 150 HD2 -0.12 0.02 -0.22 -0.04 6.97 6.60 2k8pA12 HIS 150 HE1 -0.18 -0.01 -0.08 -0.04 7.75 7.45 2k8pA12 ASN 151 H 0.15 0.18 0.18 -0.55 8.53 8.49 2k8pA12 ASN 151 HA 0.07 0.20 0.90 -0.75 4.76 5.19 2k8pA12 ASN 151 HB2 0.06 0.05 0.01 -0.04 2.88 2.96 2k8pA12 ASN 151 HB3 0.05 -0.14 0.12 -0.04 2.79 2.79 2k8pA12 ASN 151 HD21 0.06 0.02 -0.06 -0.04 7.03 7.01 2k8pA12 ASN 151 HD22 0.07 0.02 -0.09 -0.04 7.74 7.70 2k8pA12 GLN 152 H 0.05 0.05 0.09 -0.55 8.47 8.11 2k8pA12 GLN 152 HA 0.02 0.17 0.77 -0.75 4.36 4.57 2k8pA12 GLN 152 HB2 0.03 -0.11 0.06 -0.04 2.15 2.09 2k8pA12 GLN 152 HB3 0.02 0.13 0.05 -0.04 2.02 2.18 2k8pA12 GLN 152 HG2 0.00 0.05 0.11 -0.04 2.40 2.52 2k8pA12 GLN 152 HG3 0.06 0.01 -0.29 -0.04 2.39 2.14 2k8pA12 GLN 152 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 2k8pA12 GLN 152 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2k8pA12 SER 153 H 0.03 0.03 0.16 -0.55 8.46 8.13 2k8pA12 SER 153 HA 0.02 0.02 0.41 -0.75 4.49 4.18 2k8pA12 SER 153 HB2 0.01 -0.01 0.13 -0.04 3.95 4.05 2k8pA12 SER 153 HB3 0.02 -0.12 -0.29 -0.04 3.93 3.50 2k8pA12 GLU 154 H 0.01 0.22 0.22 -0.55 8.60 8.50 2k8pA12 GLU 154 HA 0.00 0.09 0.49 -0.75 4.29 4.11 2k8pA12 GLU 154 HB2 0.01 -0.11 -0.32 -0.04 2.09 1.63 2k8pA12 GLU 154 HB3 0.01 0.10 -0.03 -0.04 1.99 2.03 2k8pA12 GLU 154 HG2 0.00 0.10 0.26 -0.04 2.34 2.66 2k8pA12 GLU 154 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 2k8pA12 LEU 155 H -0.00 0.14 0.15 -0.55 8.37 8.11 2k8pA12 LEU 155 HA -0.00 0.22 0.94 -0.75 4.35 4.76 2k8pA12 LEU 155 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2k8pA12 LEU 155 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 2k8pA12 LEU 155 HG -0.01 -0.01 0.19 -0.04 1.64 1.77 2k8pA12 LEU 155 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 2k8pA12 LEU 155 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 2k8pA12 LYS 156 H -0.02 0.27 0.22 -0.55 8.42 8.34 2k8pA12 LYS 156 HA -0.04 0.10 0.50 -0.75 4.32 4.12 2k8pA12 LYS 156 HB2 0.02 -0.01 -0.39 -0.04 1.87 1.44 2k8pA12 LYS 156 HB3 0.03 -0.01 -0.10 -0.04 1.79 1.68 2k8pA12 LYS 156 HG2 0.09 -0.07 0.14 -0.04 1.46 1.57 2k8pA12 LYS 156 HG3 0.05 0.13 0.10 -0.04 1.46 1.70 2k8pA12 LYS 156 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 2k8pA12 LYS 156 HD3 0.08 -0.02 -0.05 -0.04 1.68 1.65 2k8pA12 LYS 156 HE2 0.14 -0.00 -0.03 -0.04 2.99 3.06 2k8pA12 LYS 156 HE3 0.35 -0.03 -0.04 -0.04 2.99 3.23 2k8pA12 ASP 157 H -0.16 0.22 0.09 -0.55 8.40 8.00 2k8pA12 ASP 157 HA -0.04 0.03 0.45 -0.75 4.63 4.31 2k8pA12 ASP 157 HB2 -0.08 0.21 0.17 -0.04 2.71 2.97 2k8pA12 ASP 157 HB3 -0.19 -0.05 -0.12 -0.04 2.70 2.31 2k8pA12 PHE 158 H 0.05 0.22 0.08 -0.55 8.34 8.15 2k8pA12 PHE 158 HA 0.00 0.09 0.61 -0.75 4.62 4.57 2k8pA12 PHE 158 HB2 0.00 -0.06 -0.06 -0.04 3.15 2.99 2k8pA12 PHE 158 HB3 0.00 0.02 -0.02 -0.04 3.06 3.02 2k8pA12 PHE 158 HD2 0.00 -0.07 -0.01 -0.04 7.28 7.15 2k8pA12 PHE 158 HE2 0.00 -0.02 0.03 -0.04 7.38 7.34 2k8pA12 PHE 158 HZ -0.00 -0.02 0.03 -0.04 7.32 7.29 2k8pA12 GLY 159 H 0.15 0.25 0.11 -0.55 8.43 8.38 2k8pA12 GLY 159 HA2 0.08 0.07 0.54 -0.51 4.01 4.19 2k8pA12 GLY 159 HA3 0.06 0.05 0.33 -0.51 4.01 3.93 2k8pA12 THR 160 H 0.04 0.26 0.15 -0.55 8.28 8.19 2k8pA12 THR 160 HA 0.03 0.07 0.52 -0.75 4.39 4.25 2k8pA12 THR 160 HB 0.05 0.17 0.04 -0.04 4.32 4.53 2k8pA12 THR 160 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2k8pA12 GLU 161 H 0.02 0.29 0.22 -0.55 8.60 8.58 2k8pA12 GLU 161 HA 0.01 0.10 0.53 -0.75 4.29 4.18 2k8pA12 GLU 161 HB2 0.01 -0.08 -0.28 -0.04 2.09 1.70 2k8pA12 GLU 161 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2k8pA12 GLU 161 HG2 0.01 -0.00 0.14 -0.04 2.34 2.44 2k8pA12 GLU 161 HG3 0.01 0.17 0.31 -0.04 2.34 2.79 2k8pA12 ALA 162 H 0.01 0.29 0.24 -0.55 8.40 8.39 2k8pA12 ALA 162 HA 0.01 0.09 0.45 -0.75 4.34 4.12 2k8pA12 ALA 162 HB3 0.01 0.05 0.00 -0.04 1.41 1.42 2k8pA12 ALA 163 H 0.00 0.30 0.24 -0.55 8.40 8.39 2k8pA12 ALA 163 HA 0.00 0.09 0.42 -0.75 4.34 4.09 2k8pA12 ALA 163 HB3 0.00 0.01 -0.10 -0.04 1.41 1.29 2k8pA12 ARG 164 H 0.00 0.24 0.16 -0.55 8.46 8.31 2k8pA12 ARG 164 HA 0.00 0.11 0.66 -0.75 4.34 4.36 2k8pA12 ARG 164 HB2 0.00 0.05 -0.08 -0.04 1.90 1.83 2k8pA12 ARG 164 HB3 0.00 -0.05 0.02 -0.04 1.80 1.73 2k8pA12 ARG 164 HG2 0.00 0.33 -0.14 -0.04 1.67 1.82 2k8pA12 ARG 164 HG3 0.00 -0.05 0.09 -0.04 1.67 1.67 2k8pA12 ARG 164 HD2 0.00 -0.04 0.01 -0.04 3.22 3.14 2k8pA12 ARG 164 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 2k8pA12 PRO 165 HA 0.00 0.07 0.44 -0.51 4.44 4.44 2k8pA12 PRO 165 HB2 0.00 0.05 0.05 -0.04 2.28 2.35 2k8pA12 PRO 165 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2k8pA12 PRO 165 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 2k8pA12 PRO 165 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2k8pA12 PRO 165 HD2 0.00 0.11 0.22 -0.04 3.68 3.98 2k8pA12 PRO 165 HD3 0.00 0.12 0.14 -0.04 3.65 3.87 2k8pA12 GLN 166 H 0.00 0.19 0.20 -0.55 8.47 8.32 2k8pA12 GLN 166 HA 0.00 0.17 0.82 -0.75 4.36 4.60 2k8pA12 GLN 166 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 2k8pA12 GLN 166 HB3 0.00 0.02 0.03 -0.04 2.02 2.02 2k8pA12 GLN 166 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2k8pA12 GLN 166 HG3 0.00 0.06 -0.47 -0.04 2.39 1.94 2k8pA12 GLN 166 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 2k8pA12 GLN 166 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 2k8pA12 LYS 167 H 0.00 0.31 0.22 -0.55 8.42 8.40 2k8pA12 LYS 167 HA 0.00 0.11 0.48 -0.75 4.32 4.16 2k8pA12 LYS 167 HB2 0.00 -0.07 0.09 -0.04 1.87 1.86 2k8pA12 LYS 167 HB3 0.00 0.15 0.04 -0.04 1.79 1.94 2k8pA12 LYS 167 HG2 0.00 -0.03 -0.36 -0.04 1.46 1.03 2k8pA12 LYS 167 HG3 0.00 0.02 -0.15 -0.04 1.46 1.29 2k8pA12 LYS 167 HD2 0.00 0.01 -0.07 -0.04 1.69 1.59 2k8pA12 LYS 167 HD3 0.00 0.01 -0.10 -0.04 1.68 1.55 2k8pA12 LYS 167 HE2 0.00 0.00 -0.14 -0.04 2.99 2.82 2k8pA12 LYS 167 HE3 0.00 -0.02 -0.11 -0.04 2.99 2.82 2k8pA12 GLY 168 H 0.00 0.17 0.12 -0.55 8.43 8.18 2k8pA12 GLY 168 HA2 0.00 0.00 0.40 -0.51 4.01 3.90 2k8pA12 GLY 168 HA3 0.00 0.16 0.57 -0.51 4.01 4.23 2k8pA12 ARG 169 H 0.00 0.24 0.22 -0.55 8.46 8.37 2k8pA12 ARG 169 HA 0.00 0.18 0.74 -0.75 4.34 4.51 2k8pA12 ARG 169 HB2 0.00 -0.01 0.00 -0.04 1.90 1.85 2k8pA12 ARG 169 HB3 0.00 -0.05 0.10 -0.04 1.80 1.81 2k8pA12 ARG 169 HG2 0.00 0.04 0.04 -0.04 1.67 1.72 2k8pA12 ARG 169 HG3 0.00 -0.04 -0.54 -0.04 1.67 1.05 2k8pA12 ARG 169 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 2k8pA12 ARG 169 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.13 2k8pA12 LYS 170 H 0.00 0.12 0.03 -0.55 8.42 8.02 2k8pA12 LYS 170 HA 0.00 0.19 0.79 -0.75 4.32 4.55 2k8pA12 LYS 170 HB2 0.00 -0.03 -0.18 -0.04 1.87 1.63 2k8pA12 LYS 170 HB3 0.00 -0.03 0.19 -0.04 1.79 1.91 2k8pA12 LYS 170 HG2 0.00 0.08 0.08 -0.04 1.46 1.58 2k8pA12 LYS 170 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2k8pA12 LYS 170 HD2 0.00 -0.04 0.03 -0.04 1.69 1.63 2k8pA12 LYS 170 HD3 0.00 0.00 0.06 -0.04 1.68 1.70 2k8pA12 LYS 170 HE2 0.00 0.09 -0.01 -0.04 2.99 3.03 2k8pA12 LYS 170 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2k8pA12 PRO 171 HA 0.00 0.05 0.43 -0.51 4.44 4.41 2k8pA12 PRO 171 HB2 0.00 0.04 0.03 -0.04 2.28 2.30 2k8pA12 PRO 171 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2k8pA12 PRO 171 HG2 0.00 0.07 -0.01 -0.04 2.03 2.05 2k8pA12 PRO 171 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 2k8pA12 PRO 171 HD2 0.00 0.19 0.00 -0.04 3.68 3.83 2k8pA12 PRO 171 HD3 0.00 -0.01 -0.10 -0.04 3.65 3.50 2k8pA12 ARG 172 H 0.00 0.05 0.03 -0.55 8.46 8.00 2k8pA12 ARG 172 HA 0.00 0.07 0.43 -0.75 4.34 4.09 2k8pA12 ARG 172 HB2 0.00 0.00 0.16 -0.04 1.90 2.02 2k8pA12 ARG 172 HB3 0.00 0.19 0.09 -0.04 1.80 2.04 2k8pA12 ARG 172 HG2 0.00 0.13 -0.23 -0.04 1.67 1.53 2k8pA12 ARG 172 HG3 0.00 -0.07 0.04 -0.04 1.67 1.60 2k8pA12 ARG 172 HD2 0.00 -0.01 0.06 -0.04 3.22 3.22 2k8pA12 ARG 172 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2k8pA12 PRO 173 HA 0.00 0.07 0.46 -0.51 4.44 4.46 2k8pA12 PRO 173 HB2 0.00 0.07 0.09 -0.04 2.28 2.40 2k8pA12 PRO 173 HB3 0.00 0.00 0.14 -0.04 2.02 2.13 2k8pA12 PRO 173 HG2 0.00 0.06 -0.03 -0.04 2.03 2.01 2k8pA12 PRO 173 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2k8pA12 PRO 173 HD2 0.00 0.16 0.09 -0.04 3.68 3.89 2k8pA12 PRO 173 HD3 0.00 0.01 0.11 -0.04 3.65 3.73 2k8pA12 ARG 174 H 0.00 0.22 0.24 -0.55 8.46 8.37 2k8pA12 ARG 174 HA 0.00 0.12 0.55 -0.75 4.34 4.25 2k8pA12 ARG 174 HB2 0.00 -0.02 0.16 -0.04 1.90 2.00 2k8pA12 ARG 174 HB3 0.00 0.18 -0.15 -0.04 1.80 1.78 2k8pA12 ARG 174 HG2 0.00 -0.04 -0.12 -0.04 1.67 1.46 2k8pA12 ARG 174 HG3 0.00 0.01 -0.08 -0.04 1.67 1.55 2k8pA12 ARG 174 HD2 0.00 0.06 -0.07 -0.04 3.22 3.17 2k8pA12 ARG 174 HD3 0.00 -0.08 -0.10 -0.04 3.22 3.00 2k8pA12 ALA 175 H 0.00 0.28 0.22 -0.55 8.40 8.35 2k8pA12 ALA 175 HA 0.00 0.12 0.55 -0.75 4.34 4.25 2k8pA12 ALA 175 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 2k8pA12 ARG 176 H 0.00 0.27 0.20 -0.55 8.46 8.38 2k8pA12 ARG 176 HA 0.00 0.10 0.55 -0.75 4.34 4.23 2k8pA12 ARG 176 HB2 0.00 0.03 -0.37 -0.04 1.90 1.52 2k8pA12 ARG 176 HB3 0.00 -0.01 -0.08 -0.04 1.80 1.67 2k8pA12 ARG 176 HG2 0.00 -0.06 0.03 -0.04 1.67 1.59 2k8pA12 ARG 176 HG3 0.00 0.08 0.14 -0.04 1.67 1.85 2k8pA12 ARG 176 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2k8pA12 ARG 176 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 2k8pA12 SER 177 H 0.00 0.25 0.11 -0.55 8.46 8.27 2k8pA12 SER 177 HA 0.00 0.05 0.52 -0.75 4.49 4.31 2k8pA12 SER 177 HB2 0.00 0.01 0.08 -0.04 3.95 3.99 2k8pA12 SER 177 HB3 0.00 0.08 -0.31 -0.04 3.93 3.66 2k8pA12 ALA 178 H 0.00 0.18 -0.00 -0.55 8.40 8.04 2k8pA12 ALA 178 HA 0.00 0.03 0.44 -0.75 4.34 4.06 2k8pA12 ALA 178 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2k8pA12 LYS 179 H 0.00 0.20 0.02 -0.55 8.42 8.09 2k8pA12 LYS 179 HA 0.00 0.07 0.52 -0.75 4.32 4.16 2k8pA12 LYS 179 HB2 0.00 0.17 -0.03 -0.04 1.87 1.97 2k8pA12 LYS 179 HB3 0.00 -0.05 0.01 -0.04 1.79 1.72 2k8pA12 LYS 179 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 2k8pA12 LYS 179 HG3 0.00 0.02 0.00 -0.04 1.46 1.44 2k8pA12 LYS 179 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2k8pA12 LYS 179 HD3 0.00 -0.02 -0.26 -0.04 1.68 1.35 2k8pA12 LYS 179 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2k8pA12 LYS 179 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2k8pA12 ALA 180 H 0.00 0.27 0.15 -0.55 8.40 8.28 2k8pA12 ALA 180 HA 0.00 0.12 0.65 -0.75 4.34 4.35 2k8pA12 ALA 180 HB3 0.00 0.03 -0.04 -0.04 1.41 1.37 2k8pA12 ASN 181 H 0.00 0.20 0.17 -0.55 8.53 8.36 2k8pA12 ASN 181 HA 0.00 0.18 0.99 -0.75 4.76 5.18 2k8pA12 ASN 181 HB2 0.00 -0.03 0.04 -0.04 2.88 2.85 2k8pA12 ASN 181 HB3 0.00 0.05 -0.10 -0.04 2.79 2.70 2k8pA12 ASN 181 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 2k8pA12 ASN 181 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 2k8pA12 GLN 182 H 0.00 0.18 0.17 -0.55 8.47 8.27 2k8pA12 GLN 182 HA 0.00 0.18 0.96 -0.75 4.36 4.75 2k8pA12 GLN 182 HB2 0.00 -0.01 0.12 -0.04 2.15 2.21 2k8pA12 GLN 182 HB3 0.00 0.02 -0.04 -0.04 2.02 1.96 2k8pA12 GLN 182 HG2 0.00 0.00 -0.02 -0.04 2.40 2.34 2k8pA12 GLN 182 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 2k8pA12 GLN 182 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 2k8pA12 GLN 182 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 2k8pA12 ALA 183 H 0.00 0.29 0.20 -0.55 8.40 8.34 2k8pA12 ALA 183 HA 0.00 0.05 0.46 -0.75 4.34 4.09 2k8pA12 ALA 183 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 2k8pA12 GLU 184 H 0.00 0.27 0.21 -0.55 8.60 8.54 2k8pA12 GLU 184 HA 0.00 0.15 0.54 -0.75 4.29 4.22 2k8pA12 GLU 184 HB2 0.00 -0.09 0.11 -0.04 2.09 2.06 2k8pA12 GLU 184 HB3 0.00 0.14 -0.03 -0.04 1.99 2.06 2k8pA12 GLU 184 HG2 0.00 -0.08 -0.22 -0.04 2.34 2.01 2k8pA12 GLU 184 HG3 0.00 0.02 -0.15 -0.04 2.34 2.17 2k8pA12 LEU 185 H 0.00 0.18 0.01 -0.55 8.37 8.01 2k8pA12 LEU 185 HA 0.00 0.06 0.51 -0.75 4.35 4.16 2k8pA12 LEU 185 HB2 0.00 0.05 -0.38 -0.04 1.64 1.27 2k8pA12 LEU 185 HB3 -0.00 -0.00 0.13 -0.04 1.64 1.73 2k8pA12 LEU 185 HG 0.00 -0.01 0.00 -0.04 1.64 1.59 2k8pA12 LEU 185 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 2k8pA12 LEU 185 HD23 0.00 0.06 0.14 -0.04 0.89 1.05 2k8pA12 GLU 186 H 0.00 0.25 0.12 -0.55 8.60 8.42 2k8pA12 GLU 186 HA 0.00 0.13 0.68 -0.75 4.29 4.35 2k8pA12 GLU 186 HB2 -0.00 0.07 -0.10 -0.04 2.09 2.01 2k8pA12 GLU 186 HB3 0.00 -0.05 0.01 -0.04 1.99 1.92 2k8pA12 GLU 186 HG2 0.01 0.01 -0.18 -0.04 2.34 2.14 2k8pA12 GLU 186 HG3 -0.00 0.03 0.11 -0.04 2.34 2.45 2k8pA12 ASN 187 H 0.01 0.30 0.21 -0.55 8.53 8.49 2k8pA12 ASN 187 HA 0.02 0.11 0.51 -0.75 4.76 4.65 2k8pA12 ASN 187 HB2 0.01 -0.05 -0.33 -0.04 2.88 2.47 2k8pA12 ASN 187 HB3 0.01 -0.01 0.03 -0.04 2.79 2.79 2k8pA12 ASN 187 HD21 0.01 -0.05 0.09 -0.04 7.03 7.04 2k8pA12 ASN 187 HD22 0.01 0.43 0.23 -0.04 7.74 8.38 2k8pA12 ALA 188 H 0.03 0.07 0.12 -0.55 8.40 8.07 2k8pA12 ALA 188 HA 0.05 0.00 0.36 -0.75 4.34 4.00 2k8pA12 ALA 188 HB3 0.03 0.02 -0.06 -0.04 1.41 1.35 2k8pA12 TYR 189 H 0.14 0.11 0.07 -0.55 8.29 8.06 2k8pA12 TYR 189 HA 0.00 0.22 0.53 -0.75 4.56 4.56 2k8pA12 TYR 189 HB2 0.00 -0.00 0.02 -0.04 3.06 3.03 2k8pA12 TYR 189 HB3 0.00 0.00 0.10 -0.04 2.98 3.04 2k8pA12 TYR 189 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 2k8pA12 TYR 189 HE2 0.00 0.00 0.01 -0.04 6.85 6.82