============================================================================= 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 86.479 -52.187 78.780 -99.200 -91.000 TRP6 2 1.020 85.506 -52.249 80.929 -99.200 -91.000 PHE 5 1.000 80.503 -40.803 81.287 -99.200 -91.000 TYR 19 0.840 60.886 -12.503 91.258 -99.200 -91.000 HIS 43 0.900 13.152 2.294 26.364 -99.200 -91.000 HIS 44 0.900 14.838 -3.874 24.224 -99.200 -91.000 PHE 46 1.000 6.775 -7.328 28.575 -99.200 -91.000 TYR 54 0.840 9.013 -10.880 -1.144 -99.200 -91.000 HIS 60 0.900 11.887 4.578 -4.302 -99.200 -91.000 PHE 61 1.000 13.512 3.877 4.758 -99.200 -91.000 TYR 64 0.840 11.090 18.137 3.901 -99.200 -91.000 TRP 100 1.040 22.787 -28.166 -5.904 -99.200 -91.000 TRP6 100 1.020 20.997 -27.920 -7.421 -99.200 -91.000 TRP 101 1.040 31.063 -29.192 -2.521 -99.200 -91.000 TRP6 101 1.020 31.022 -31.548 -2.643 -99.200 -91.000 PHE 108 1.000 27.544 -15.063 4.714 -99.200 -91.000 TYR 115 0.840 25.649 3.985 -4.382 -99.200 -91.000 PHE 149 1.000 34.683 -10.563 9.031 -99.200 -91.000 HIS 150 0.900 40.838 -5.313 5.622 -99.200 -91.000 PHE 158 1.000 38.994 8.862 24.831 -99.200 -91.000 TYR 189 0.840 49.420 83.625 102.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8pA9 GLY 1 HA2 0.17 -0.07 0.18 -0.51 4.01 3.77 2k8pA9 GLY 1 HA3 0.09 -0.02 0.17 -0.51 4.01 3.75 2k8pA9 TRP 2 H 0.31 0.05 0.11 -0.55 7.97 7.89 2k8pA9 TRP 2 HA 0.01 0.21 0.88 -0.75 4.62 4.97 2k8pA9 TRP 2 HB2 0.02 -0.05 0.07 -0.04 3.23 3.23 2k8pA9 TRP 2 HB3 0.02 0.09 0.08 -0.04 3.23 3.38 2k8pA9 TRP 2 HD1 0.01 -0.05 -0.18 -0.04 7.22 6.96 2k8pA9 TRP 2 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.10 2k8pA9 TRP 2 HE3 0.01 0.12 0.06 -0.04 7.59 7.74 2k8pA9 TRP 2 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 2k8pA9 TRP 2 HZ3 -0.00 0.00 -0.00 -0.04 7.13 7.09 2k8pA9 TRP 2 HH2 -0.00 -0.03 -0.00 -0.04 7.19 7.12 2k8pA9 GLN 3 H 0.27 0.20 0.20 -0.55 8.47 8.59 2k8pA9 GLN 3 HA 0.13 0.14 0.87 -0.75 4.36 4.76 2k8pA9 GLN 3 HB2 0.06 -0.05 0.05 -0.04 2.15 2.17 2k8pA9 GLN 3 HB3 0.03 0.07 -0.11 -0.04 2.02 1.98 2k8pA9 GLN 3 HG2 -0.06 -0.00 0.01 -0.04 2.40 2.31 2k8pA9 GLN 3 HG3 0.04 0.01 -0.04 -0.04 2.39 2.36 2k8pA9 GLN 3 HE21 -0.10 0.04 -0.03 -0.04 6.97 6.84 2k8pA9 GLN 3 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 2k8pA9 ALA 4 H 0.13 0.06 0.13 -0.55 8.40 8.18 2k8pA9 ALA 4 HA 0.21 -0.01 0.37 -0.75 4.34 4.15 2k8pA9 ALA 4 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 2k8pA9 PHE 5 H 0.24 0.13 0.18 -0.55 8.34 8.33 2k8pA9 PHE 5 HA 0.03 0.21 0.85 -0.75 4.62 4.95 2k8pA9 PHE 5 HB2 0.00 -0.11 0.16 -0.04 3.15 3.17 2k8pA9 PHE 5 HB3 0.02 -0.02 -0.10 -0.04 3.06 2.92 2k8pA9 PHE 5 HD2 0.01 -0.14 0.00 -0.04 7.28 7.11 2k8pA9 PHE 5 HE2 0.01 -0.06 -0.09 -0.04 7.38 7.21 2k8pA9 PHE 5 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.17 2k8pA9 LYS 6 H 0.17 0.06 0.13 -0.55 8.42 8.21 2k8pA9 LYS 6 HA -0.14 0.10 0.46 -0.75 4.32 3.99 2k8pA9 LYS 6 HB2 -0.04 -0.09 0.22 -0.04 1.87 1.91 2k8pA9 LYS 6 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 2k8pA9 LYS 6 HG2 0.18 -0.03 -0.12 -0.04 1.46 1.45 2k8pA9 LYS 6 HG3 0.05 0.13 0.03 -0.04 1.46 1.63 2k8pA9 LYS 6 HD2 0.05 0.00 0.04 -0.04 1.69 1.74 2k8pA9 LYS 6 HD3 0.09 -0.04 0.08 -0.04 1.68 1.77 2k8pA9 LYS 6 HE2 0.18 -0.03 0.02 -0.04 2.99 3.11 2k8pA9 LYS 6 HE3 0.22 0.04 -0.03 -0.04 2.99 3.18 2k8pA9 ASN 7 H -0.11 0.06 0.16 -0.55 8.53 8.09 2k8pA9 ASN 7 HA -0.26 0.22 0.80 -0.75 4.76 4.76 2k8pA9 ASN 7 HB2 -0.07 -0.00 0.18 -0.04 2.88 2.95 2k8pA9 ASN 7 HB3 -0.11 0.02 0.07 -0.04 2.79 2.73 2k8pA9 ASN 7 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 2k8pA9 ASN 7 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.62 2k8pA9 ASP 8 H -0.02 0.28 0.21 -0.55 8.40 8.32 2k8pA9 ASP 8 HA 0.02 0.08 0.41 -0.75 4.63 4.39 2k8pA9 ASP 8 HB2 0.13 0.04 -0.50 -0.04 2.71 2.34 2k8pA9 ASP 8 HB3 0.08 -0.01 -0.12 -0.04 2.70 2.60 2k8pA9 ALA 9 H 0.03 0.23 0.10 -0.55 8.40 8.21 2k8pA9 ALA 9 HA 0.02 0.15 0.89 -0.75 4.34 4.64 2k8pA9 ALA 9 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2k8pA9 THR 10 H 0.02 0.20 -0.03 -0.55 8.28 7.92 2k8pA9 THR 10 HA 0.02 0.20 0.91 -0.75 4.39 4.76 2k8pA9 THR 10 HB 0.03 0.01 -0.07 -0.04 4.32 4.24 2k8pA9 THR 10 HG23 0.03 -0.00 0.01 -0.04 1.22 1.21 2k8pA9 GLU 11 H 0.01 0.12 -0.07 -0.55 8.60 8.11 2k8pA9 GLU 11 HA 0.01 0.03 0.37 -0.75 4.29 3.94 2k8pA9 GLU 11 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 2k8pA9 GLU 11 HB3 0.00 0.03 -0.00 -0.04 1.99 1.97 2k8pA9 GLU 11 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 2k8pA9 GLU 11 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 2k8pA9 ILE 12 H 0.01 0.14 0.10 -0.55 8.25 7.95 2k8pA9 ILE 12 HA 0.00 0.16 0.91 -0.75 4.18 4.51 2k8pA9 ILE 12 HB 0.00 -0.02 0.22 -0.04 1.89 2.05 2k8pA9 ILE 12 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 2k8pA9 ILE 12 HG13 0.01 0.20 -0.42 -0.04 1.21 0.96 2k8pA9 ILE 12 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 2k8pA9 ILE 12 HD13 0.01 -0.03 0.02 -0.04 0.88 0.84 2k8pA9 ILE 13 H 0.00 0.19 -0.11 -0.55 8.25 7.79 2k8pA9 ILE 13 HA -0.00 0.26 0.91 -0.75 4.18 4.59 2k8pA9 ILE 13 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 2k8pA9 ILE 13 HG12 0.00 -0.15 -0.35 -0.04 1.49 0.95 2k8pA9 ILE 13 HG13 0.00 0.00 -0.08 -0.04 1.21 1.10 2k8pA9 ILE 13 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 2k8pA9 ILE 13 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 2k8pA9 PRO 14 HA -0.00 0.01 0.43 -0.51 4.44 4.37 2k8pA9 PRO 14 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 2k8pA9 PRO 14 HB3 -0.01 0.01 0.04 -0.04 2.02 2.03 2k8pA9 PRO 14 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 2k8pA9 PRO 14 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 2k8pA9 PRO 14 HD2 -0.00 0.22 0.04 -0.04 3.68 3.89 2k8pA9 PRO 14 HD3 -0.00 0.02 -0.36 -0.04 3.65 3.27 2k8pA9 GLU 15 H -0.00 0.15 0.13 -0.55 8.60 8.33 2k8pA9 GLU 15 HA -0.01 0.23 0.93 -0.75 4.29 4.69 2k8pA9 GLU 15 HB2 0.00 -0.03 0.19 -0.04 2.09 2.22 2k8pA9 GLU 15 HB3 0.01 0.00 0.13 -0.04 1.99 2.09 2k8pA9 GLU 15 HG2 0.00 0.07 -0.26 -0.04 2.34 2.11 2k8pA9 GLU 15 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 2k8pA9 LEU 16 H -0.02 0.24 -0.09 -0.55 8.37 7.95 2k8pA9 LEU 16 HA -0.00 0.18 0.85 -0.75 4.35 4.62 2k8pA9 LEU 16 HB2 -0.02 -0.01 -0.07 -0.04 1.64 1.50 2k8pA9 LEU 16 HB3 -0.04 0.05 -0.13 -0.04 1.64 1.48 2k8pA9 LEU 16 HG -0.01 -0.02 0.11 -0.04 1.64 1.68 2k8pA9 LEU 16 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2k8pA9 LEU 16 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 2k8pA9 GLY 17 H -0.01 0.04 0.11 -0.55 8.43 8.02 2k8pA9 GLY 17 HA2 -0.03 0.23 0.68 -0.51 4.01 4.37 2k8pA9 GLY 17 HA3 0.06 -0.03 0.31 -0.51 4.01 3.84 2k8pA9 GLU 18 H -0.04 0.00 0.09 -0.55 8.60 8.11 2k8pA9 GLU 18 HA -0.05 -0.03 0.34 -0.75 4.29 3.79 2k8pA9 GLU 18 HB2 -0.19 0.20 0.11 -0.04 2.09 2.17 2k8pA9 GLU 18 HB3 -0.09 0.00 0.08 -0.04 1.99 1.95 2k8pA9 GLU 18 HG2 -0.06 -0.08 -0.05 -0.04 2.34 2.11 2k8pA9 GLU 18 HG3 -0.09 0.01 -0.46 -0.04 2.34 1.76 2k8pA9 TYR 19 H 0.07 0.01 -0.09 -0.55 8.29 7.73 2k8pA9 TYR 19 HA 0.00 0.30 0.91 -0.75 4.56 5.02 2k8pA9 TYR 19 HB2 0.00 -0.12 0.06 -0.04 3.06 2.96 2k8pA9 TYR 19 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 2k8pA9 TYR 19 HD2 0.00 -0.06 -0.07 -0.04 7.15 6.99 2k8pA9 TYR 19 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 2k8pA9 PRO 20 HA 0.04 0.00 0.43 -0.51 4.44 4.40 2k8pA9 PRO 20 HB2 0.02 0.11 -0.05 -0.04 2.28 2.33 2k8pA9 PRO 20 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 2k8pA9 PRO 20 HG2 0.02 0.05 -0.01 -0.04 2.03 2.05 2k8pA9 PRO 20 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 2k8pA9 PRO 20 HD2 0.00 0.24 0.07 -0.04 3.68 3.95 2k8pA9 PRO 20 HD3 -0.02 -0.03 -0.41 -0.04 3.65 3.16 2k8pA9 GLU 21 H 0.03 0.09 0.17 -0.55 8.60 8.34 2k8pA9 GLU 21 HA 0.03 0.24 0.90 -0.75 4.29 4.71 2k8pA9 GLU 21 HB2 0.02 0.09 -0.00 -0.04 2.09 2.15 2k8pA9 GLU 21 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 2k8pA9 GLU 21 HG2 0.02 -0.07 0.08 -0.04 2.34 2.33 2k8pA9 GLU 21 HG3 0.02 0.00 -0.08 -0.04 2.34 2.24 2k8pA9 PRO 22 HA 0.01 0.08 0.46 -0.51 4.44 4.49 2k8pA9 PRO 22 HB2 0.01 0.08 0.05 -0.04 2.28 2.38 2k8pA9 PRO 22 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2k8pA9 PRO 22 HG2 0.01 0.01 0.14 -0.04 2.03 2.15 2k8pA9 PRO 22 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 2k8pA9 PRO 22 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2k8pA9 PRO 22 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 2k8pA9 PRO 23 HA 0.01 0.03 0.41 -0.51 4.44 4.38 2k8pA9 PRO 23 HB2 0.01 0.11 0.08 -0.04 2.28 2.44 2k8pA9 PRO 23 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2k8pA9 PRO 23 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 2k8pA9 PRO 23 HG3 0.01 -0.01 0.10 -0.04 2.03 2.08 2k8pA9 PRO 23 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 2k8pA9 PRO 23 HD3 0.01 0.35 0.36 -0.04 3.65 4.32 2k8pA9 PRO 24 HA 0.00 0.09 0.42 -0.51 4.44 4.44 2k8pA9 PRO 24 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.19 2k8pA9 PRO 24 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2k8pA9 PRO 24 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2k8pA9 PRO 24 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 2k8pA9 PRO 24 HD2 0.00 0.08 0.22 -0.04 3.68 3.95 2k8pA9 PRO 24 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2k8pA9 GLU 25 H 0.00 0.13 0.03 -0.55 8.60 8.22 2k8pA9 GLU 25 HA 0.00 0.07 0.59 -0.75 4.29 4.21 2k8pA9 GLU 25 HB2 0.00 0.02 -0.15 -0.04 2.09 1.92 2k8pA9 GLU 25 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 2k8pA9 GLU 25 HG2 0.00 0.00 0.16 -0.04 2.34 2.46 2k8pA9 GLU 25 HG3 0.00 0.08 -0.08 -0.04 2.34 2.30 2k8pA9 LEU 26 H 0.00 0.18 0.09 -0.55 8.37 8.10 2k8pA9 LEU 26 HA 0.00 0.21 0.74 -0.75 4.35 4.55 2k8pA9 LEU 26 HB2 0.00 -0.01 0.20 -0.04 1.64 1.79 2k8pA9 LEU 26 HB3 0.00 0.01 -0.16 -0.04 1.64 1.45 2k8pA9 LEU 26 HG 0.00 0.01 -0.23 -0.04 1.64 1.38 2k8pA9 LEU 26 HD13 0.00 0.00 -0.07 -0.04 0.93 0.82 2k8pA9 LEU 26 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.75 2k8pA9 GLU 27 H 0.00 0.26 0.19 -0.55 8.60 8.51 2k8pA9 GLU 27 HA 0.00 0.04 0.46 -0.75 4.29 4.03 2k8pA9 GLU 27 HB2 0.00 -0.03 -0.43 -0.04 2.09 1.59 2k8pA9 GLU 27 HB3 0.00 0.05 -0.10 -0.04 1.99 1.90 2k8pA9 GLU 27 HG2 0.00 -0.04 0.15 -0.04 2.34 2.41 2k8pA9 GLU 27 HG3 0.00 0.12 0.25 -0.04 2.34 2.67 2k8pA9 ASN 28 H 0.00 0.15 0.17 -0.55 8.53 8.30 2k8pA9 ASN 28 HA 0.00 0.18 0.90 -0.75 4.76 5.09 2k8pA9 ASN 28 HB2 0.00 0.06 0.01 -0.04 2.88 2.91 2k8pA9 ASN 28 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 2k8pA9 ASN 28 HD21 0.00 0.03 -0.21 -0.04 7.03 6.81 2k8pA9 ASN 28 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 2k8pA9 ASN 29 H 0.00 0.19 0.19 -0.55 8.53 8.37 2k8pA9 ASN 29 HA 0.00 0.20 0.97 -0.75 4.76 5.17 2k8pA9 ASN 29 HB2 0.00 0.02 -0.08 -0.04 2.88 2.78 2k8pA9 ASN 29 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 2k8pA9 ASN 29 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.89 2k8pA9 ASN 29 HD22 0.00 0.00 -0.07 -0.04 7.74 7.64 2k8pA9 LYS 30 H 0.00 0.28 0.16 -0.55 8.42 8.31 2k8pA9 LYS 30 HA 0.00 0.07 0.51 -0.75 4.32 4.15 2k8pA9 LYS 30 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 2k8pA9 LYS 30 HB3 0.00 0.16 -0.07 -0.04 1.79 1.84 2k8pA9 LYS 30 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.31 2k8pA9 LYS 30 HG3 0.00 0.00 -0.15 -0.04 1.46 1.27 2k8pA9 LYS 30 HD2 0.00 0.04 -0.23 -0.04 1.69 1.46 2k8pA9 LYS 30 HD3 0.00 0.00 -0.17 -0.04 1.68 1.47 2k8pA9 LYS 30 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.86 2k8pA9 LYS 30 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 2k8pA9 THR 31 H 0.00 0.27 0.17 -0.55 8.28 8.17 2k8pA9 THR 31 HA 0.00 0.09 0.63 -0.75 4.39 4.36 2k8pA9 THR 31 HB 0.00 0.07 -0.14 -0.04 4.32 4.20 2k8pA9 THR 31 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.06 2k8pA9 MET 32 H 0.00 0.16 0.18 -0.55 8.47 8.26 2k8pA9 MET 32 HA 0.00 0.23 0.93 -0.75 4.52 4.93 2k8pA9 MET 32 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 2k8pA9 MET 32 HB3 0.00 0.02 -0.03 -0.04 2.03 1.98 2k8pA9 MET 32 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 2k8pA9 MET 32 HG3 0.00 0.01 -0.08 -0.04 2.56 2.45 2k8pA9 MET 32 HE3 -0.00 -0.02 -0.06 -0.04 2.10 1.98 2k8pA9 ASN 33 H 0.00 0.17 0.03 -0.55 8.53 8.19 2k8pA9 ASN 33 HA 0.00 0.13 0.68 -0.75 4.76 4.82 2k8pA9 ASN 33 HB2 0.00 0.02 0.03 -0.04 2.88 2.89 2k8pA9 ASN 33 HB3 0.00 0.10 -0.07 -0.04 2.79 2.77 2k8pA9 ASN 33 HD21 0.00 0.04 -0.42 -0.04 7.03 6.61 2k8pA9 ASN 33 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 2k8pA9 ARG 34 H 0.00 0.22 0.09 -0.55 8.46 8.22 2k8pA9 ARG 34 HA 0.00 0.21 0.98 -0.75 4.34 4.77 2k8pA9 ARG 34 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 2k8pA9 ARG 34 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 2k8pA9 ARG 34 HG2 -0.00 0.09 0.03 -0.04 1.67 1.75 2k8pA9 ARG 34 HG3 -0.00 -0.08 -0.16 -0.04 1.67 1.39 2k8pA9 ARG 34 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2k8pA9 ARG 34 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2k8pA9 ALA 35 H 0.00 0.23 0.09 -0.55 8.40 8.18 2k8pA9 ALA 35 HA 0.00 0.03 0.51 -0.75 4.34 4.13 2k8pA9 ALA 35 HB3 0.00 0.05 -0.03 -0.04 1.41 1.39 2k8pA9 GLU 36 H 0.00 0.17 0.16 -0.55 8.60 8.38 2k8pA9 GLU 36 HA 0.00 0.24 0.95 -0.75 4.29 4.73 2k8pA9 GLU 36 HB2 -0.00 -0.04 -0.04 -0.04 2.09 1.97 2k8pA9 GLU 36 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 2k8pA9 GLU 36 HG2 0.00 -0.07 0.08 -0.04 2.34 2.31 2k8pA9 GLU 36 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 2k8pA9 ASN 37 H 0.00 0.22 0.11 -0.55 8.53 8.32 2k8pA9 ASN 37 HA 0.00 0.07 0.68 -0.75 4.76 4.76 2k8pA9 ASN 37 HB2 0.00 -0.03 -0.26 -0.04 2.88 2.55 2k8pA9 ASN 37 HB3 0.00 0.03 0.03 -0.04 2.79 2.81 2k8pA9 ASN 37 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 2k8pA9 ASN 37 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 2k8pA9 GLY 38 H 0.00 0.13 0.07 -0.55 8.43 8.09 2k8pA9 GLY 38 HA2 0.00 0.25 0.84 -0.51 4.01 4.60 2k8pA9 GLY 38 HA3 0.00 -0.04 0.35 -0.51 4.01 3.80 2k8pA9 GLY 39 H 0.01 0.13 0.05 -0.55 8.43 8.07 2k8pA9 GLY 39 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2k8pA9 GLY 39 HA3 0.01 0.19 0.65 -0.51 4.01 4.35 2k8pA9 ARG 40 H 0.01 0.10 0.01 -0.55 8.46 8.03 2k8pA9 ARG 40 HA 0.02 0.16 0.55 -0.75 4.34 4.31 2k8pA9 ARG 40 HB2 0.01 0.01 -0.25 -0.04 1.90 1.62 2k8pA9 ARG 40 HB3 0.01 -0.05 0.14 -0.04 1.80 1.86 2k8pA9 ARG 40 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2k8pA9 ARG 40 HG3 0.03 0.13 0.03 -0.04 1.67 1.82 2k8pA9 ARG 40 HD2 0.01 0.09 0.10 -0.04 3.22 3.38 2k8pA9 ARG 40 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 2k8pA9 PRO 41 HA 0.01 0.03 0.48 -0.51 4.44 4.45 2k8pA9 PRO 41 HB2 0.03 0.15 0.08 -0.04 2.28 2.50 2k8pA9 PRO 41 HB3 0.02 -0.05 0.14 -0.04 2.02 2.08 2k8pA9 PRO 41 HG2 0.05 0.12 0.03 -0.04 2.03 2.18 2k8pA9 PRO 41 HG3 0.03 0.01 0.05 -0.04 2.03 2.09 2k8pA9 PRO 41 HD2 0.03 0.15 0.08 -0.04 3.68 3.90 2k8pA9 PRO 41 HD3 0.02 0.00 0.07 -0.04 3.65 3.70 2k8pA9 PRO 42 HA 0.08 0.11 0.42 -0.51 4.44 4.54 2k8pA9 PRO 42 HB2 -0.05 -0.09 0.12 -0.04 2.28 2.21 2k8pA9 PRO 42 HB3 -0.05 0.05 0.15 -0.04 2.02 2.12 2k8pA9 PRO 42 HG2 -0.06 0.03 0.03 -0.04 2.03 2.00 2k8pA9 PRO 42 HG3 -0.11 0.04 0.09 -0.04 2.03 2.01 2k8pA9 PRO 42 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2k8pA9 PRO 42 HD3 -0.02 0.13 0.22 -0.04 3.65 3.93 2k8pA9 HIS 43 H -0.13 0.10 0.08 -0.55 8.41 7.93 2k8pA9 HIS 43 HA 0.08 0.27 0.86 -0.75 4.63 5.08 2k8pA9 HIS 43 HB2 0.05 0.01 0.17 -0.04 3.26 3.45 2k8pA9 HIS 43 HB3 0.05 0.05 -0.05 -0.04 3.20 3.21 2k8pA9 HIS 43 HD2 0.01 0.01 0.05 -0.04 6.97 6.99 2k8pA9 HIS 43 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 2k8pA9 HIS 44 H 0.07 0.03 -0.16 -0.55 8.41 7.81 2k8pA9 HIS 44 HA -0.15 0.07 0.48 -0.75 4.63 4.27 2k8pA9 HIS 44 HB2 -0.14 -0.07 0.09 -0.04 3.26 3.10 2k8pA9 HIS 44 HB3 -0.15 0.14 -0.00 -0.04 3.20 3.14 2k8pA9 HIS 44 HD2 -0.10 0.01 0.00 -0.04 6.97 6.84 2k8pA9 HIS 44 HE1 -0.11 -0.01 0.00 -0.04 7.75 7.59 2k8pA9 PRO 45 HA 0.10 0.11 0.38 -0.51 4.44 4.52 2k8pA9 PRO 45 HB2 0.02 0.06 0.00 -0.04 2.28 2.32 2k8pA9 PRO 45 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2k8pA9 PRO 45 HG2 -0.05 -0.01 -0.10 -0.04 2.03 1.83 2k8pA9 PRO 45 HG3 -0.10 0.04 0.02 -0.04 2.03 1.95 2k8pA9 PRO 45 HD2 -0.28 0.04 0.17 -0.04 3.68 3.56 2k8pA9 PRO 45 HD3 -0.29 0.15 0.18 -0.04 3.65 3.66 2k8pA9 PHE 46 H 0.17 0.21 0.11 -0.55 8.34 8.28 2k8pA9 PHE 46 HA 0.02 0.11 0.88 -0.75 4.62 4.88 2k8pA9 PHE 46 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 2k8pA9 PHE 46 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.01 2k8pA9 PHE 46 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 2k8pA9 PHE 46 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 2k8pA9 PHE 46 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2k8pA9 GLU 47 H 0.01 0.12 0.02 -0.55 8.60 8.21 2k8pA9 GLU 47 HA 0.03 -0.05 0.38 -0.75 4.29 3.90 2k8pA9 GLU 47 HB2 0.08 0.22 0.25 -0.04 2.09 2.60 2k8pA9 GLU 47 HB3 0.05 -0.03 0.05 -0.04 1.99 2.01 2k8pA9 GLU 47 HG2 0.11 -0.00 -0.05 -0.04 2.34 2.36 2k8pA9 GLU 47 HG3 0.20 -0.09 -0.53 -0.04 2.34 1.89 2k8pA9 THR 48 H 0.01 0.13 -0.02 -0.55 8.28 7.85 2k8pA9 THR 48 HA 0.01 0.23 0.79 -0.75 4.39 4.67 2k8pA9 THR 48 HB -0.00 -0.02 0.15 -0.04 4.32 4.42 2k8pA9 THR 48 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 2k8pA9 LYS 49 H 0.01 0.25 -0.09 -0.55 8.42 8.04 2k8pA9 LYS 49 HA 0.00 0.19 0.99 -0.75 4.32 4.75 2k8pA9 LYS 49 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2k8pA9 LYS 49 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2k8pA9 LYS 49 HG2 0.01 -0.03 -0.29 -0.04 1.46 1.11 2k8pA9 LYS 49 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 2k8pA9 LYS 49 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2k8pA9 LYS 49 HD3 0.00 0.03 -0.00 -0.04 1.68 1.66 2k8pA9 LYS 49 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2k8pA9 LYS 49 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2k8pA9 ASP 50 H 0.00 0.33 0.13 -0.55 8.40 8.31 2k8pA9 ASP 50 HA 0.01 0.07 0.41 -0.75 4.63 4.37 2k8pA9 ASP 50 HB2 0.01 -0.02 -0.52 -0.04 2.71 2.14 2k8pA9 ASP 50 HB3 0.01 -0.01 -0.16 -0.04 2.70 2.50 2k8pA9 VAL 51 H 0.01 0.27 0.13 -0.55 8.24 8.10 2k8pA9 VAL 51 HA 0.01 0.07 0.56 -0.75 4.13 4.01 2k8pA9 VAL 51 HB 0.00 0.13 -0.13 -0.04 2.12 2.08 2k8pA9 VAL 51 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 2k8pA9 VAL 51 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 2k8pA9 SER 52 H 0.02 0.15 -0.00 -0.55 8.46 8.08 2k8pA9 SER 52 HA 0.05 0.18 0.66 -0.75 4.49 4.63 2k8pA9 SER 52 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 2k8pA9 SER 52 HB3 0.05 0.02 0.17 -0.04 3.93 4.13 2k8pA9 GLU 53 H 0.07 0.24 0.10 -0.55 8.60 8.46 2k8pA9 GLU 53 HA 0.03 0.19 0.77 -0.75 4.29 4.52 2k8pA9 GLU 53 HB2 -0.00 -0.06 -0.06 -0.04 2.09 1.92 2k8pA9 GLU 53 HB3 -0.04 0.08 0.07 -0.04 1.99 2.05 2k8pA9 GLU 53 HG2 -0.13 -0.17 0.21 -0.04 2.34 2.21 2k8pA9 GLU 53 HG3 -0.05 0.25 0.13 -0.04 2.34 2.63 2k8pA9 TYR 54 H -0.27 0.05 0.24 -0.55 8.29 7.75 2k8pA9 TYR 54 HA -0.01 0.05 0.46 -0.75 4.56 4.31 2k8pA9 TYR 54 HB2 -0.01 0.05 -0.00 -0.04 3.06 3.05 2k8pA9 TYR 54 HB3 -0.01 0.15 0.00 -0.04 2.98 3.08 2k8pA9 TYR 54 HD2 -0.01 0.02 -0.37 -0.04 7.15 6.75 2k8pA9 TYR 54 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 2k8pA9 SER 55 H -0.92 0.02 0.25 -0.55 8.46 7.27 2k8pA9 SER 55 HA -0.11 0.14 0.28 -0.75 4.49 4.04 2k8pA9 SER 55 HB2 0.10 0.01 -0.34 -0.04 3.95 3.68 2k8pA9 SER 55 HB3 -0.09 0.03 -0.18 -0.04 3.93 3.65 2k8pA9 CYS 56 H -0.09 0.13 -0.10 -0.55 8.50 7.89 2k8pA9 CYS 56 HA -0.13 0.16 0.61 -0.75 4.58 4.47 2k8pA9 CYS 56 HB2 -0.06 -0.12 0.03 -0.04 2.97 2.78 2k8pA9 CYS 56 HB3 -0.06 -0.01 0.02 -0.04 2.97 2.88 2k8pA9 ARG 57 H -0.17 0.17 0.33 -0.55 8.46 8.24 2k8pA9 ARG 57 HA -0.06 0.10 0.63 -0.75 4.34 4.26 2k8pA9 ARG 57 HB2 -0.18 -0.00 0.04 -0.04 1.90 1.72 2k8pA9 ARG 57 HB3 -0.06 -0.01 -0.10 -0.04 1.80 1.59 2k8pA9 ARG 57 HG2 0.02 -0.05 0.09 -0.04 1.67 1.69 2k8pA9 ARG 57 HG3 0.10 -0.02 -0.02 -0.04 1.67 1.69 2k8pA9 ARG 57 HD2 0.02 -0.04 -0.15 -0.04 3.22 3.01 2k8pA9 ARG 57 HD3 0.01 0.17 -0.02 -0.04 3.22 3.34 2k8pA9 GLU 58 H -0.04 0.10 0.13 -0.55 8.60 8.25 2k8pA9 GLU 58 HA -0.10 0.18 0.73 -0.75 4.29 4.35 2k8pA9 GLU 58 HB2 -0.06 -0.05 0.17 -0.04 2.09 2.11 2k8pA9 GLU 58 HB3 -0.16 0.02 -0.03 -0.04 1.99 1.79 2k8pA9 GLU 58 HG2 -0.11 0.05 -0.04 -0.04 2.34 2.20 2k8pA9 GLU 58 HG3 -0.07 0.02 -0.01 -0.04 2.34 2.24 2k8pA9 LEU 59 H -0.10 0.46 0.28 -0.55 8.37 8.47 2k8pA9 LEU 59 HA 0.01 0.16 0.86 -0.75 4.35 4.62 2k8pA9 LEU 59 HB2 -0.00 0.06 -0.03 -0.04 1.64 1.63 2k8pA9 LEU 59 HB3 0.16 -0.02 -0.14 -0.04 1.64 1.60 2k8pA9 LEU 59 HG 0.06 0.03 -0.09 -0.04 1.64 1.60 2k8pA9 LEU 59 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2k8pA9 LEU 59 HD23 0.23 0.01 -0.02 -0.04 0.89 1.07 2k8pA9 HIS 60 H 0.17 0.18 0.13 -0.55 8.41 8.35 2k8pA9 HIS 60 HA 0.10 0.23 0.98 -0.75 4.63 5.19 2k8pA9 HIS 60 HB2 0.04 -0.04 0.06 -0.04 3.26 3.29 2k8pA9 HIS 60 HB3 0.04 0.01 -0.11 -0.04 3.20 3.09 2k8pA9 HIS 60 HD2 0.02 0.03 -0.43 -0.04 6.97 6.55 2k8pA9 HIS 60 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 2k8pA9 PHE 61 H 0.33 0.84 0.31 -0.55 8.34 9.27 2k8pA9 PHE 61 HA 0.03 0.13 0.98 -0.75 4.62 5.01 2k8pA9 PHE 61 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 2k8pA9 PHE 61 HB3 0.01 0.06 -0.02 -0.04 3.06 3.07 2k8pA9 PHE 61 HD2 0.01 -0.06 -0.36 -0.04 7.28 6.83 2k8pA9 PHE 61 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 2k8pA9 PHE 61 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 2k8pA9 THR 62 H -0.04 0.14 0.21 -0.55 8.28 8.04 2k8pA9 THR 62 HA 0.00 0.47 1.07 -0.75 4.39 5.19 2k8pA9 THR 62 HB -0.05 -0.02 -0.07 -0.04 4.32 4.14 2k8pA9 THR 62 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.95 2k8pA9 ARG 63 H -0.07 0.24 0.25 -0.55 8.46 8.34 2k8pA9 ARG 63 HA 0.05 0.05 0.47 -0.75 4.34 4.16 2k8pA9 ARG 63 HB2 0.05 -0.00 -0.40 -0.04 1.90 1.51 2k8pA9 ARG 63 HB3 0.05 -0.00 -0.16 -0.04 1.80 1.64 2k8pA9 ARG 63 HG2 0.07 -0.06 0.16 -0.04 1.67 1.80 2k8pA9 ARG 63 HG3 0.09 0.18 0.13 -0.04 1.67 2.03 2k8pA9 ARG 63 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 2k8pA9 ARG 63 HD3 0.07 -0.01 0.01 -0.04 3.22 3.24 2k8pA9 TYR 64 H 0.18 0.19 0.12 -0.55 8.29 8.23 2k8pA9 TYR 64 HA 0.01 0.09 0.76 -0.75 4.56 4.66 2k8pA9 TYR 64 HB2 0.01 -0.02 0.14 -0.04 3.06 3.15 2k8pA9 TYR 64 HB3 0.01 0.07 -0.08 -0.04 2.98 2.94 2k8pA9 TYR 64 HD2 0.00 0.04 -0.12 -0.04 7.15 7.03 2k8pA9 TYR 64 HE2 -0.00 0.07 -0.21 -0.04 6.85 6.67 2k8pA9 VAL 65 H 0.04 0.20 0.20 -0.55 8.24 8.13 2k8pA9 VAL 65 HA 0.06 0.15 0.76 -0.75 4.13 4.35 2k8pA9 VAL 65 HB 0.03 0.03 -0.01 -0.04 2.12 2.12 2k8pA9 VAL 65 HG13 0.02 -0.01 0.10 -0.04 0.97 1.04 2k8pA9 VAL 65 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 2k8pA9 THR 66 H 0.05 0.26 0.14 -0.55 8.28 8.19 2k8pA9 THR 66 HA 0.04 -0.02 0.81 -0.75 4.39 4.47 2k8pA9 THR 66 HB 0.03 0.24 0.20 -0.04 4.32 4.75 2k8pA9 THR 66 HG23 0.07 0.05 -0.39 -0.04 1.22 0.91 2k8pA9 ASP 67 H 0.03 0.16 -0.01 -0.55 8.40 8.02 2k8pA9 ASP 67 HA 0.02 0.14 1.00 -0.75 4.63 5.03 2k8pA9 ASP 67 HB2 0.02 -0.03 -0.10 -0.04 2.71 2.56 2k8pA9 ASP 67 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 2k8pA9 GLY 68 H 0.01 0.11 0.13 -0.55 8.43 8.13 2k8pA9 GLY 68 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 2k8pA9 GLY 68 HA3 0.01 0.08 0.51 -0.51 4.01 4.10 2k8pA9 PRO 69 HA 0.01 0.06 0.40 -0.51 4.44 4.40 2k8pA9 PRO 69 HB2 0.00 0.02 0.08 -0.04 2.28 2.35 2k8pA9 PRO 69 HB3 0.00 -0.02 0.12 -0.04 2.02 2.09 2k8pA9 PRO 69 HG2 0.01 0.07 0.02 -0.04 2.03 2.08 2k8pA9 PRO 69 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 2k8pA9 PRO 69 HD2 0.01 0.14 0.24 -0.04 3.68 4.03 2k8pA9 PRO 69 HD3 0.01 0.07 0.18 -0.04 3.65 3.87 2k8pA9 CYS 70 H 0.01 0.10 -0.58 -0.55 8.50 7.48 2k8pA9 CYS 70 HA 0.01 0.33 0.90 -0.75 4.58 5.07 2k8pA9 CYS 70 HB2 0.02 -0.00 -0.17 -0.04 2.97 2.77 2k8pA9 CYS 70 HB3 0.01 -0.03 -0.59 -0.04 2.97 2.32 2k8pA9 ARG 71 H 0.02 0.55 0.23 -0.55 8.46 8.72 2k8pA9 ARG 71 HA 0.04 -0.04 0.71 -0.75 4.34 4.30 2k8pA9 ARG 71 HB2 0.04 0.01 -0.01 -0.04 1.90 1.90 2k8pA9 ARG 71 HB3 0.02 0.11 -0.25 -0.04 1.80 1.63 2k8pA9 ARG 71 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.54 2k8pA9 ARG 71 HG3 -0.00 -0.00 -0.12 -0.04 1.67 1.50 2k8pA9 ARG 71 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2k8pA9 ARG 71 HD3 0.01 -0.00 -0.27 -0.04 3.22 2.92 2k8pA9 SER 72 H 0.08 0.50 0.31 -0.55 8.46 8.80 2k8pA9 SER 72 HA 0.05 0.06 0.39 -0.75 4.49 4.24 2k8pA9 SER 72 HB2 0.04 0.02 0.16 -0.04 3.95 4.12 2k8pA9 SER 72 HB3 0.05 0.02 0.19 -0.04 3.93 4.15 2k8pA9 ALA 73 H 0.05 0.43 0.41 -0.55 8.40 8.75 2k8pA9 ALA 73 HA 0.08 0.10 0.54 -0.75 4.34 4.31 2k8pA9 ALA 73 HB3 0.04 -0.00 0.16 -0.04 1.41 1.57 2k8pA9 LYS 74 H 0.05 0.06 -0.10 -0.55 8.42 7.87 2k8pA9 LYS 74 HA 0.08 0.18 0.70 -0.75 4.32 4.54 2k8pA9 LYS 74 HB2 -0.01 -0.11 -0.01 -0.04 1.87 1.69 2k8pA9 LYS 74 HB3 -0.06 0.12 0.05 -0.04 1.79 1.85 2k8pA9 LYS 74 HG2 0.03 0.03 0.11 -0.04 1.46 1.59 2k8pA9 LYS 74 HG3 0.03 0.01 -0.25 -0.04 1.46 1.22 2k8pA9 LYS 74 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 2k8pA9 LYS 74 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2k8pA9 LYS 74 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2k8pA9 LYS 74 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2k8pA9 PRO 75 HA -0.73 0.07 0.39 -0.51 4.44 3.66 2k8pA9 PRO 75 HB2 -0.28 0.01 -0.08 -0.04 2.28 1.89 2k8pA9 PRO 75 HB3 -0.82 -0.00 -0.03 -0.04 2.02 1.12 2k8pA9 PRO 75 HG2 -0.17 0.03 -0.01 -0.04 2.03 1.84 2k8pA9 PRO 75 HG3 -0.18 0.05 0.02 -0.04 2.03 1.87 2k8pA9 PRO 75 HD2 -0.12 0.10 0.20 -0.04 3.68 3.82 2k8pA9 PRO 75 HD3 -0.22 0.17 0.14 -0.04 3.65 3.69 2k8pA9 VAL 76 H -0.18 0.50 0.34 -0.55 8.24 8.35 2k8pA9 VAL 76 HA -0.07 0.16 0.92 -0.75 4.13 4.39 2k8pA9 VAL 76 HB -0.04 -0.01 0.04 -0.04 2.12 2.07 2k8pA9 VAL 76 HG13 -0.02 -0.04 0.10 -0.04 0.97 0.97 2k8pA9 VAL 76 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 2k8pA9 THR 77 H -0.05 0.16 0.12 -0.55 8.28 7.97 2k8pA9 THR 77 HA -0.01 0.25 0.83 -0.75 4.39 4.70 2k8pA9 THR 77 HB -0.09 -0.02 0.16 -0.04 4.32 4.32 2k8pA9 THR 77 HG23 -0.28 0.02 -0.16 -0.04 1.22 0.76 2k8pA9 GLU 78 H 0.09 0.78 0.33 -0.55 8.60 9.26 2k8pA9 GLU 78 HA 0.07 0.18 0.97 -0.75 4.29 4.75 2k8pA9 GLU 78 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 2k8pA9 GLU 78 HB3 0.04 -0.04 -0.12 -0.04 1.99 1.83 2k8pA9 GLU 78 HG2 0.13 0.06 0.11 -0.04 2.34 2.61 2k8pA9 GLU 78 HG3 0.03 0.01 -0.19 -0.04 2.34 2.15 2k8pA9 LEU 79 H 0.04 0.29 0.16 -0.55 8.37 8.31 2k8pA9 LEU 79 HA -0.03 0.17 0.73 -0.75 4.35 4.45 2k8pA9 LEU 79 HB2 -0.03 0.15 0.08 -0.04 1.64 1.80 2k8pA9 LEU 79 HB3 -0.13 -0.08 -0.26 -0.04 1.64 1.13 2k8pA9 LEU 79 HG -0.60 -0.04 -0.07 -0.04 1.64 0.88 2k8pA9 LEU 79 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.70 2k8pA9 LEU 79 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.54 2k8pA9 VAL 80 H -0.11 0.77 0.31 -0.55 8.24 8.66 2k8pA9 VAL 80 HA -0.18 0.15 0.91 -0.75 4.13 4.26 2k8pA9 VAL 80 HB -0.30 -0.06 -0.11 -0.04 2.12 1.60 2k8pA9 VAL 80 HG13 -0.43 0.01 -0.07 -0.04 0.97 0.44 2k8pA9 VAL 80 HG23 -0.49 0.01 -0.26 -0.04 0.95 0.16 2k8pA9 CYS 81 H -0.15 0.15 0.12 -0.55 8.50 8.07 2k8pA9 CYS 81 HA -0.10 0.18 0.82 -0.75 4.58 4.73 2k8pA9 CYS 81 HB2 -0.09 -0.04 0.06 -0.04 2.97 2.86 2k8pA9 CYS 81 HB3 -0.07 -0.00 0.05 -0.04 2.97 2.91 2k8pA9 SER 82 H -0.08 0.43 0.23 -0.55 8.46 8.49 2k8pA9 SER 82 HA -0.07 0.11 0.58 -0.75 4.49 4.35 2k8pA9 SER 82 HB2 -0.05 -0.06 0.10 -0.04 3.95 3.90 2k8pA9 SER 82 HB3 -0.08 0.01 -0.40 -0.04 3.93 3.41 2k8pA9 GLY 83 H -0.06 0.08 0.07 -0.55 8.43 7.98 2k8pA9 GLY 83 HA2 -0.12 -0.05 0.42 -0.51 4.01 3.75 2k8pA9 GLY 83 HA3 -0.15 0.19 0.88 -0.51 4.01 4.41 2k8pA9 GLN 84 H -0.12 0.07 0.05 -0.55 8.47 7.92 2k8pA9 GLN 84 HA -0.05 0.19 0.78 -0.75 4.36 4.52 2k8pA9 GLN 84 HB2 -0.05 -0.09 0.03 -0.04 2.15 1.99 2k8pA9 GLN 84 HB3 -0.04 0.15 -0.13 -0.04 2.02 1.95 2k8pA9 GLN 84 HG2 -0.04 0.04 -0.04 -0.04 2.40 2.32 2k8pA9 GLN 84 HG3 -0.04 0.06 -0.14 -0.04 2.39 2.22 2k8pA9 GLN 84 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.89 2k8pA9 GLN 84 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.59 2k8pA9 CYS 85 H -0.04 0.11 0.03 -0.55 8.50 8.05 2k8pA9 CYS 85 HA -0.04 0.33 0.78 -0.75 4.58 4.91 2k8pA9 CYS 85 HB2 -0.02 -0.02 -0.01 -0.04 2.97 2.89 2k8pA9 CYS 85 HB3 -0.02 0.06 0.12 -0.04 2.97 3.09 2k8pA9 GLY 86 H -0.01 0.23 0.05 -0.55 8.43 8.15 2k8pA9 GLY 86 HA2 -0.03 0.09 0.37 -0.51 4.01 3.93 2k8pA9 GLY 86 HA3 -0.02 0.10 0.68 -0.51 4.01 4.25 2k8pA9 PRO 87 HA -0.01 0.01 0.45 -0.51 4.44 4.37 2k8pA9 PRO 87 HB2 0.02 0.02 0.00 -0.04 2.28 2.29 2k8pA9 PRO 87 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2k8pA9 PRO 87 HG2 0.07 0.12 0.12 -0.04 2.03 2.30 2k8pA9 PRO 87 HG3 0.03 0.00 0.02 -0.04 2.03 2.04 2k8pA9 PRO 87 HD2 0.01 0.20 -0.14 -0.04 3.68 3.70 2k8pA9 PRO 87 HD3 -0.01 0.08 -0.00 -0.04 3.65 3.68 2k8pA9 ALA 88 H -0.01 0.07 0.15 -0.55 8.40 8.07 2k8pA9 ALA 88 HA -0.00 -0.01 0.35 -0.75 4.34 3.92 2k8pA9 ALA 88 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 2k8pA9 ARG 89 H -0.02 0.04 0.03 -0.55 8.46 7.96 2k8pA9 ARG 89 HA -0.02 0.11 0.46 -0.75 4.34 4.14 2k8pA9 ARG 89 HB2 -0.05 -0.05 0.17 -0.04 1.90 1.94 2k8pA9 ARG 89 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.68 2k8pA9 ARG 89 HG2 -0.07 -0.01 0.00 -0.04 1.67 1.55 2k8pA9 ARG 89 HG3 -0.05 0.15 -0.01 -0.04 1.67 1.72 2k8pA9 ARG 89 HD2 -0.13 0.05 0.01 -0.04 3.22 3.10 2k8pA9 ARG 89 HD3 -0.12 -0.05 0.03 -0.04 3.22 3.04 2k8pA9 LEU 90 H 0.00 0.28 0.25 -0.55 8.37 8.36 2k8pA9 LEU 90 HA 0.01 0.13 0.95 -0.75 4.35 4.68 2k8pA9 LEU 90 HB2 0.02 0.10 0.01 -0.04 1.64 1.72 2k8pA9 LEU 90 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 2k8pA9 LEU 90 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2k8pA9 LEU 90 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2k8pA9 LEU 90 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 2k8pA9 LEU 91 H 0.01 0.19 0.13 -0.55 8.37 8.16 2k8pA9 LEU 91 HA 0.01 0.27 0.95 -0.75 4.35 4.83 2k8pA9 LEU 91 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 2k8pA9 LEU 91 HB3 0.02 -0.25 0.10 -0.04 1.64 1.47 2k8pA9 LEU 91 HG 0.02 0.06 0.06 -0.04 1.64 1.74 2k8pA9 LEU 91 HD13 0.00 0.05 -0.30 -0.04 0.93 0.64 2k8pA9 LEU 91 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2k8pA9 PRO 92 HA 0.01 0.13 0.42 -0.51 4.44 4.50 2k8pA9 PRO 92 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2k8pA9 PRO 92 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2k8pA9 PRO 92 HG2 0.02 -0.03 0.10 -0.04 2.03 2.08 2k8pA9 PRO 92 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 2k8pA9 PRO 92 HD2 0.02 0.04 0.26 -0.04 3.68 3.96 2k8pA9 PRO 92 HD3 0.01 0.22 0.22 -0.04 3.65 4.07 2k8pA9 ASN 93 H 0.02 -0.02 -0.12 -0.55 8.53 7.87 2k8pA9 ASN 93 HA 0.02 0.23 0.81 -0.75 4.76 5.06 2k8pA9 ASN 93 HB2 0.02 0.03 -0.11 -0.04 2.88 2.78 2k8pA9 ASN 93 HB3 0.02 0.02 -0.01 -0.04 2.79 2.77 2k8pA9 ASN 93 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2k8pA9 ASN 93 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 2k8pA9 ALA 94 H 0.03 -0.09 -0.04 -0.55 8.40 7.76 2k8pA9 ALA 94 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 2k8pA9 ALA 94 HB3 0.02 0.06 -0.07 -0.04 1.41 1.38 2k8pA9 ILE 95 H 0.05 0.11 0.09 -0.55 8.25 7.95 2k8pA9 ILE 95 HA 0.03 0.25 0.87 -0.75 4.18 4.58 2k8pA9 ILE 95 HB 0.03 -0.21 0.14 -0.04 1.89 1.81 2k8pA9 ILE 95 HG12 0.05 -0.11 -0.08 -0.04 1.49 1.31 2k8pA9 ILE 95 HG13 0.06 0.22 -0.24 -0.04 1.21 1.20 2k8pA9 ILE 95 HG23 0.03 0.08 -0.28 -0.04 0.93 0.72 2k8pA9 ILE 95 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.76 2k8pA9 GLY 96 H 0.03 0.06 0.17 -0.55 8.43 8.15 2k8pA9 GLY 96 HA2 0.06 0.21 0.78 -0.51 4.01 4.55 2k8pA9 GLY 96 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 2k8pA9 ARG 97 H 0.02 -0.11 0.08 -0.55 8.46 7.90 2k8pA9 ARG 97 HA -0.01 0.11 0.44 -0.75 4.34 4.13 2k8pA9 ARG 97 HB2 0.02 -0.02 0.04 -0.04 1.90 1.89 2k8pA9 ARG 97 HB3 0.00 -0.03 0.11 -0.04 1.80 1.84 2k8pA9 ARG 97 HG2 -0.00 0.04 0.05 -0.04 1.67 1.72 2k8pA9 ARG 97 HG3 0.01 -0.08 0.08 -0.04 1.67 1.64 2k8pA9 ARG 97 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 2k8pA9 ARG 97 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 2k8pA9 GLY 98 H -0.02 0.03 0.12 -0.55 8.43 8.02 2k8pA9 GLY 98 HA2 0.01 -0.04 0.36 -0.51 4.01 3.82 2k8pA9 GLY 98 HA3 0.05 0.20 0.72 -0.51 4.01 4.47 2k8pA9 LYS 99 H 0.02 0.20 0.19 -0.55 8.42 8.28 2k8pA9 LYS 99 HA -0.48 0.21 0.66 -0.75 4.32 3.95 2k8pA9 LYS 99 HB2 -0.08 -0.10 -0.12 -0.04 1.87 1.53 2k8pA9 LYS 99 HB3 -0.11 0.02 -0.08 -0.04 1.79 1.58 2k8pA9 LYS 99 HG2 -0.28 0.02 0.06 -0.04 1.46 1.21 2k8pA9 LYS 99 HG3 -0.30 0.26 0.12 -0.04 1.46 1.50 2k8pA9 LYS 99 HD2 -0.08 -0.05 -0.07 -0.04 1.69 1.45 2k8pA9 LYS 99 HD3 -0.11 0.00 -0.02 -0.04 1.68 1.51 2k8pA9 LYS 99 HE2 -0.11 0.08 -0.04 -0.04 2.99 2.88 2k8pA9 LYS 99 HE3 -0.08 -0.12 -0.23 -0.04 2.99 2.51 2k8pA9 TRP 100 H -0.68 0.28 0.15 -0.55 7.97 7.16 2k8pA9 TRP 100 HA 0.11 0.09 0.89 -0.75 4.62 4.95 2k8pA9 TRP 100 HB2 0.06 0.04 -0.04 -0.04 3.23 3.25 2k8pA9 TRP 100 HB3 0.05 0.01 -0.12 -0.04 3.23 3.13 2k8pA9 TRP 100 HD1 -0.01 0.17 -0.31 -0.04 7.22 7.03 2k8pA9 TRP 100 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 2k8pA9 TRP 100 HE3 0.03 -0.03 -0.23 -0.04 7.59 7.32 2k8pA9 TRP 100 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 2k8pA9 TRP 100 HZ3 0.02 0.05 -0.10 -0.04 7.13 7.06 2k8pA9 TRP 100 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 2k8pA9 TRP 101 H 0.44 0.07 0.14 -0.55 7.97 8.07 2k8pA9 TRP 101 HA 0.08 0.15 0.65 -0.75 4.62 4.75 2k8pA9 TRP 101 HB2 0.06 0.01 0.08 -0.04 3.23 3.33 2k8pA9 TRP 101 HB3 0.08 -0.09 0.19 -0.04 3.23 3.37 2k8pA9 TRP 101 HD1 0.05 -0.03 -0.03 -0.04 7.22 7.17 2k8pA9 TRP 101 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.15 2k8pA9 TRP 101 HE3 0.02 0.03 0.04 -0.04 7.59 7.64 2k8pA9 TRP 101 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 2k8pA9 TRP 101 HZ3 0.01 0.00 0.01 -0.04 7.13 7.11 2k8pA9 TRP 101 HH2 0.02 -0.01 0.00 -0.04 7.19 7.16 2k8pA9 ARG 102 H 0.26 -0.03 0.11 -0.55 8.46 8.25 2k8pA9 ARG 102 HA -0.27 0.15 0.49 -0.75 4.34 3.96 2k8pA9 ARG 102 HB2 0.10 -0.04 0.13 -0.04 1.90 2.05 2k8pA9 ARG 102 HB3 -0.00 -0.10 0.06 -0.04 1.80 1.72 2k8pA9 ARG 102 HG2 -0.01 0.05 0.07 -0.04 1.67 1.75 2k8pA9 ARG 102 HG3 0.06 -0.01 0.03 -0.04 1.67 1.70 2k8pA9 ARG 102 HD2 0.18 -0.01 0.03 -0.04 3.22 3.37 2k8pA9 ARG 102 HD3 0.10 -0.01 0.03 -0.04 3.22 3.30 2k8pA9 PRO 103 HA -0.04 0.11 0.41 -0.51 4.44 4.40 2k8pA9 PRO 103 HB2 -0.07 0.13 0.06 -0.04 2.28 2.35 2k8pA9 PRO 103 HB3 -0.07 0.00 0.13 -0.04 2.02 2.04 2k8pA9 PRO 103 HG2 -0.06 0.05 0.05 -0.04 2.03 2.03 2k8pA9 PRO 103 HG3 -0.08 0.02 0.09 -0.04 2.03 2.02 2k8pA9 PRO 103 HD2 -0.08 0.02 0.23 -0.04 3.68 3.81 2k8pA9 PRO 103 HD3 -0.17 0.16 0.21 -0.04 3.65 3.82 2k8pA9 SER 104 H -0.07 -0.08 -0.37 -0.55 8.46 7.39 2k8pA9 SER 104 HA -0.07 -0.03 0.24 -0.75 4.49 3.88 2k8pA9 SER 104 HB2 -0.29 0.02 -0.33 -0.04 3.95 3.30 2k8pA9 SER 104 HB3 -0.31 0.18 0.00 -0.04 3.93 3.76 2k8pA9 GLY 105 H -0.08 0.12 -0.03 -0.55 8.43 7.89 2k8pA9 GLY 105 HA2 -0.08 0.03 0.32 -0.51 4.01 3.76 2k8pA9 GLY 105 HA3 -0.07 0.19 0.78 -0.51 4.01 4.40 2k8pA9 PRO 106 HA -0.06 0.08 0.47 -0.51 4.44 4.42 2k8pA9 PRO 106 HB2 -0.13 -0.03 -0.02 -0.04 2.28 2.06 2k8pA9 PRO 106 HB3 -0.11 0.06 0.08 -0.04 2.02 2.01 2k8pA9 PRO 106 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 2k8pA9 PRO 106 HG3 -0.06 0.06 0.00 -0.04 2.03 2.00 2k8pA9 PRO 106 HD2 -0.04 -0.01 -0.37 -0.04 3.68 3.22 2k8pA9 PRO 106 HD3 -0.06 0.19 -0.03 -0.04 3.65 3.71 2k8pA9 ASP 107 H -0.02 0.21 0.16 -0.55 8.40 8.20 2k8pA9 ASP 107 HA 0.06 0.17 0.72 -0.75 4.63 4.82 2k8pA9 ASP 107 HB2 -0.00 0.11 -0.08 -0.04 2.71 2.69 2k8pA9 ASP 107 HB3 0.02 0.01 -0.14 -0.04 2.70 2.55 2k8pA9 PHE 108 H -0.02 -0.00 -0.10 -0.55 8.34 7.66 2k8pA9 PHE 108 HA -0.01 0.00 0.37 -0.75 4.62 4.23 2k8pA9 PHE 108 HB2 0.00 0.02 -0.44 -0.04 3.15 2.69 2k8pA9 PHE 108 HB3 0.01 0.05 0.25 -0.04 3.06 3.33 2k8pA9 PHE 108 HD2 0.01 0.00 -0.08 -0.04 7.28 7.18 2k8pA9 PHE 108 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.34 2k8pA9 PHE 108 HZ 0.05 -0.04 0.02 -0.04 7.32 7.31 2k8pA9 ARG 109 H 0.18 0.64 0.34 -0.55 8.46 9.07 2k8pA9 ARG 109 HA 0.04 0.07 0.46 -0.75 4.34 4.16 2k8pA9 ARG 109 HB2 0.04 -0.06 0.16 -0.04 1.90 2.00 2k8pA9 ARG 109 HB3 0.11 0.04 -0.21 -0.04 1.80 1.70 2k8pA9 ARG 109 HG2 0.08 -0.08 -0.10 -0.04 1.67 1.53 2k8pA9 ARG 109 HG3 0.03 0.11 -0.32 -0.04 1.67 1.45 2k8pA9 ARG 109 HD2 0.07 -0.03 -0.08 -0.04 3.22 3.13 2k8pA9 ARG 109 HD3 0.02 -0.03 -0.11 -0.04 3.22 3.06 2k8pA9 CYS 110 H 0.01 0.16 0.15 -0.55 8.50 8.27 2k8pA9 CYS 110 HA 0.00 -0.13 1.23 -0.75 4.58 4.94 2k8pA9 CYS 110 HB2 -0.02 -0.06 0.06 -0.04 2.97 2.90 2k8pA9 CYS 110 HB3 -0.02 0.30 0.00 -0.04 2.97 3.21 2k8pA9 ILE 111 H 0.00 -0.03 0.26 -0.55 8.25 7.93 2k8pA9 ILE 111 HA 0.01 0.09 0.64 -0.75 4.18 4.16 2k8pA9 ILE 111 HB 0.01 0.05 0.09 -0.04 1.89 1.99 2k8pA9 ILE 111 HG12 0.00 -0.06 -0.06 -0.04 1.49 1.34 2k8pA9 ILE 111 HG13 0.00 0.01 -0.00 -0.04 1.21 1.17 2k8pA9 ILE 111 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2k8pA9 ILE 111 HD13 0.01 0.04 -0.06 -0.04 0.88 0.82 2k8pA9 PRO 112 HA -0.01 0.09 0.49 -0.51 4.44 4.50 2k8pA9 PRO 112 HB2 0.18 0.07 0.10 -0.04 2.28 2.58 2k8pA9 PRO 112 HB3 0.09 0.03 0.16 -0.04 2.02 2.25 2k8pA9 PRO 112 HG2 0.07 0.01 0.01 -0.04 2.03 2.07 2k8pA9 PRO 112 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 2k8pA9 PRO 112 HD2 0.02 0.06 0.22 -0.04 3.68 3.95 2k8pA9 PRO 112 HD3 0.03 0.17 0.24 -0.04 3.65 4.05 2k8pA9 ASP 113 H -0.02 0.24 0.19 -0.55 8.40 8.26 2k8pA9 ASP 113 HA 0.04 0.15 0.60 -0.75 4.63 4.67 2k8pA9 ASP 113 HB2 -0.03 -0.06 -0.65 -0.04 2.71 1.93 2k8pA9 ASP 113 HB3 -0.04 -0.01 -0.31 -0.04 2.70 2.30 2k8pA9 ARG 114 H 0.03 0.10 0.09 -0.55 8.46 8.13 2k8pA9 ARG 114 HA 0.14 0.03 0.40 -0.75 4.34 4.15 2k8pA9 ARG 114 HB2 0.04 0.00 0.13 -0.04 1.90 2.04 2k8pA9 ARG 114 HB3 0.02 -0.02 0.08 -0.04 1.80 1.83 2k8pA9 ARG 114 HG2 0.05 0.19 -0.11 -0.04 1.67 1.75 2k8pA9 ARG 114 HG3 0.07 -0.07 0.13 -0.04 1.67 1.76 2k8pA9 ARG 114 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 2k8pA9 ARG 114 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 2k8pA9 TYR 115 H 0.25 0.09 0.22 -0.55 8.29 8.30 2k8pA9 TYR 115 HA 0.00 -0.07 0.98 -0.75 4.56 4.72 2k8pA9 TYR 115 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 2k8pA9 TYR 115 HB3 0.00 0.02 -0.04 -0.04 2.98 2.91 2k8pA9 TYR 115 HD2 -0.00 -0.01 -0.20 -0.04 7.15 6.89 2k8pA9 TYR 115 HE2 -0.01 0.02 -0.00 -0.04 6.85 6.82 2k8pA9 ARG 116 H 0.12 0.69 0.22 -0.55 8.46 8.94 2k8pA9 ARG 116 HA 0.06 0.06 0.78 -0.75 4.34 4.49 2k8pA9 ARG 116 HB2 0.02 0.05 -0.10 -0.04 1.90 1.82 2k8pA9 ARG 116 HB3 0.03 -0.00 -0.07 -0.04 1.80 1.72 2k8pA9 ARG 116 HG2 0.03 0.11 0.07 -0.04 1.67 1.85 2k8pA9 ARG 116 HG3 0.02 0.00 -0.06 -0.04 1.67 1.60 2k8pA9 ARG 116 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2k8pA9 ARG 116 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 2k8pA9 ALA 117 H 0.04 0.16 0.11 -0.55 8.40 8.16 2k8pA9 ALA 117 HA 0.04 0.33 0.94 -0.75 4.34 4.90 2k8pA9 ALA 117 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 2k8pA9 GLN 118 H 0.03 0.63 0.36 -0.55 8.47 8.94 2k8pA9 GLN 118 HA 0.01 0.12 0.87 -0.75 4.36 4.61 2k8pA9 GLN 118 HB2 0.01 0.04 0.03 -0.04 2.15 2.20 2k8pA9 GLN 118 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 2k8pA9 GLN 118 HG2 -0.00 0.04 -0.10 -0.04 2.40 2.30 2k8pA9 GLN 118 HG3 -0.01 0.01 0.01 -0.04 2.39 2.36 2k8pA9 GLN 118 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 2k8pA9 GLN 118 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 2k8pA9 ARG 119 H 0.01 0.17 0.18 -0.55 8.46 8.27 2k8pA9 ARG 119 HA 0.01 0.17 0.77 -0.75 4.34 4.53 2k8pA9 ARG 119 HB2 0.01 -0.00 0.15 -0.04 1.90 2.01 2k8pA9 ARG 119 HB3 0.01 0.02 -0.08 -0.04 1.80 1.71 2k8pA9 ARG 119 HG2 0.01 -0.01 -0.18 -0.04 1.67 1.44 2k8pA9 ARG 119 HG3 0.01 -0.01 -0.15 -0.04 1.67 1.47 2k8pA9 ARG 119 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2k8pA9 ARG 119 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2k8pA9 VAL 120 H 0.01 0.78 0.39 -0.55 8.24 8.87 2k8pA9 VAL 120 HA -0.00 0.18 0.90 -0.75 4.13 4.45 2k8pA9 VAL 120 HB -0.00 0.03 0.03 -0.04 2.12 2.13 2k8pA9 VAL 120 HG13 0.01 -0.04 0.05 -0.04 0.97 0.94 2k8pA9 VAL 120 HG23 0.00 0.01 0.03 -0.04 0.95 0.95 2k8pA9 GLN 121 H 0.01 0.18 0.17 -0.55 8.47 8.28 2k8pA9 GLN 121 HA 0.01 0.17 0.87 -0.75 4.36 4.66 2k8pA9 GLN 121 HB2 0.01 0.03 -0.04 -0.04 2.15 2.11 2k8pA9 GLN 121 HB3 0.01 -0.03 0.19 -0.04 2.02 2.16 2k8pA9 GLN 121 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.21 2k8pA9 GLN 121 HG3 0.01 0.02 -0.19 -0.04 2.39 2.19 2k8pA9 GLN 121 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2k8pA9 GLN 121 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2k8pA9 LEU 122 H 0.02 0.53 0.11 -0.55 8.37 8.48 2k8pA9 LEU 122 HA 0.03 0.20 0.42 -0.75 4.35 4.25 2k8pA9 LEU 122 HB2 0.02 0.03 0.06 -0.04 1.64 1.70 2k8pA9 LEU 122 HB3 0.03 -0.03 -0.27 -0.04 1.64 1.32 2k8pA9 LEU 122 HG 0.02 -0.10 -0.21 -0.04 1.64 1.31 2k8pA9 LEU 122 HD13 0.02 0.05 -0.09 -0.04 0.93 0.87 2k8pA9 LEU 122 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 2k8pA9 LEU 123 H 0.03 0.80 0.33 -0.55 8.37 8.98 2k8pA9 LEU 123 HA 0.01 0.09 0.79 -0.75 4.35 4.49 2k8pA9 LEU 123 HB2 0.02 0.07 0.14 -0.04 1.64 1.82 2k8pA9 LEU 123 HB3 0.01 0.08 -0.03 -0.04 1.64 1.66 2k8pA9 LEU 123 HG 0.02 0.00 0.01 -0.04 1.64 1.62 2k8pA9 LEU 123 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2k8pA9 LEU 123 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2k8pA9 CYS 124 H 0.01 0.26 0.09 -0.55 8.50 8.32 2k8pA9 CYS 124 HA 0.01 0.25 0.90 -0.75 4.58 4.98 2k8pA9 CYS 124 HB2 0.01 0.09 -0.04 -0.04 2.97 2.98 2k8pA9 CYS 124 HB3 0.01 -0.03 -0.02 -0.04 2.97 2.88 2k8pA9 PRO 125 HA 0.00 0.09 0.38 -0.51 4.44 4.40 2k8pA9 PRO 125 HB2 0.00 -0.03 0.06 -0.04 2.28 2.28 2k8pA9 PRO 125 HB3 0.00 0.06 0.12 -0.04 2.02 2.15 2k8pA9 PRO 125 HG2 0.00 -0.04 0.02 -0.04 2.03 1.97 2k8pA9 PRO 125 HG3 0.00 0.09 0.11 -0.04 2.03 2.18 2k8pA9 PRO 125 HD2 0.00 0.01 0.11 -0.04 3.68 3.76 2k8pA9 PRO 125 HD3 0.00 0.42 0.25 -0.04 3.65 4.29 2k8pA9 GLY 126 H 0.00 0.15 0.09 -0.55 8.43 8.13 2k8pA9 GLY 126 HA2 0.00 0.01 0.42 -0.51 4.01 3.94 2k8pA9 GLY 126 HA3 0.00 0.09 0.53 -0.51 4.01 4.13 2k8pA9 GLY 127 H 0.00 0.59 -0.33 -0.55 8.43 8.14 2k8pA9 GLY 127 HA2 0.00 0.02 0.22 -0.51 4.01 3.75 2k8pA9 GLY 127 HA3 0.00 0.09 0.60 -0.51 4.01 4.19 2k8pA9 GLU 128 H 0.00 0.04 0.11 -0.55 8.60 8.21 2k8pA9 GLU 128 HA 0.00 -0.05 0.38 -0.75 4.29 3.87 2k8pA9 GLU 128 HB2 0.00 -0.03 0.15 -0.04 2.09 2.18 2k8pA9 GLU 128 HB3 0.00 0.13 -0.01 -0.04 1.99 2.07 2k8pA9 GLU 128 HG2 0.00 -0.05 0.07 -0.04 2.34 2.32 2k8pA9 GLU 128 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 2k8pA9 ALA 129 H 0.00 -0.02 0.20 -0.55 8.40 8.04 2k8pA9 ALA 129 HA 0.01 0.07 0.43 -0.75 4.34 4.09 2k8pA9 ALA 129 HB3 0.00 -0.01 0.14 -0.04 1.41 1.50 2k8pA9 PRO 130 HA 0.01 0.12 0.56 -0.51 4.44 4.63 2k8pA9 PRO 130 HB2 0.01 -0.12 -0.01 -0.04 2.28 2.12 2k8pA9 PRO 130 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.95 2k8pA9 PRO 130 HG2 0.01 -0.02 -0.05 -0.04 2.03 1.92 2k8pA9 PRO 130 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 2k8pA9 PRO 130 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 2k8pA9 PRO 130 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 2k8pA9 ARG 131 H 0.01 0.49 0.23 -0.55 8.46 8.65 2k8pA9 ARG 131 HA 0.01 0.10 0.78 -0.75 4.34 4.47 2k8pA9 ARG 131 HB2 0.01 0.02 -0.11 -0.04 1.90 1.78 2k8pA9 ARG 131 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.69 2k8pA9 ARG 131 HG2 0.01 -0.02 0.08 -0.04 1.67 1.70 2k8pA9 ARG 131 HG3 0.01 0.08 -0.08 -0.04 1.67 1.64 2k8pA9 ARG 131 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 2k8pA9 ARG 131 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 2k8pA9 ALA 132 H 0.01 0.14 0.10 -0.55 8.40 8.10 2k8pA9 ALA 132 HA 0.01 0.28 0.68 -0.75 4.34 4.56 2k8pA9 ALA 132 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 2k8pA9 ARG 133 H 0.01 0.66 0.38 -0.55 8.46 8.96 2k8pA9 ARG 133 HA 0.01 0.15 0.94 -0.75 4.34 4.68 2k8pA9 ARG 133 HB2 0.01 0.04 -0.01 -0.04 1.90 1.90 2k8pA9 ARG 133 HB3 0.01 -0.03 -0.07 -0.04 1.80 1.68 2k8pA9 ARG 133 HG2 0.01 0.08 -0.11 -0.04 1.67 1.61 2k8pA9 ARG 133 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.51 2k8pA9 ARG 133 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 2k8pA9 ARG 133 HD3 0.01 -0.05 0.09 -0.04 3.22 3.23 2k8pA9 LYS 134 H 0.01 0.18 0.11 -0.55 8.42 8.16 2k8pA9 LYS 134 HA 0.01 0.20 0.70 -0.75 4.32 4.47 2k8pA9 LYS 134 HB2 0.01 -0.01 0.02 -0.04 1.87 1.84 2k8pA9 LYS 134 HB3 0.01 -0.01 0.03 -0.04 1.79 1.79 2k8pA9 LYS 134 HG2 0.02 -0.01 -0.28 -0.04 1.46 1.14 2k8pA9 LYS 134 HG3 0.01 0.01 -0.27 -0.04 1.46 1.17 2k8pA9 LYS 134 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2k8pA9 LYS 134 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 2k8pA9 LYS 134 HE2 0.01 0.09 -0.12 -0.04 2.99 2.93 2k8pA9 LYS 134 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2k8pA9 VAL 135 H 0.02 0.82 0.34 -0.55 8.24 8.87 2k8pA9 VAL 135 HA 0.02 0.14 0.94 -0.75 4.13 4.48 2k8pA9 VAL 135 HB 0.03 0.02 -0.07 -0.04 2.12 2.05 2k8pA9 VAL 135 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2k8pA9 VAL 135 HG23 0.01 -0.03 0.16 -0.04 0.95 1.06 2k8pA9 ARG 136 H 0.04 0.19 0.11 -0.55 8.46 8.24 2k8pA9 ARG 136 HA 0.07 0.12 0.71 -0.75 4.34 4.49 2k8pA9 ARG 136 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 2k8pA9 ARG 136 HB3 0.07 0.01 0.12 -0.04 1.80 1.96 2k8pA9 ARG 136 HG2 0.02 -0.01 -0.09 -0.04 1.67 1.54 2k8pA9 ARG 136 HG3 0.07 0.00 -0.12 -0.04 1.67 1.58 2k8pA9 ARG 136 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2k8pA9 ARG 136 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.10 2k8pA9 LEU 137 H 0.09 0.71 0.39 -0.55 8.37 9.01 2k8pA9 LEU 137 HA 0.07 0.14 1.00 -0.75 4.35 4.81 2k8pA9 LEU 137 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 2k8pA9 LEU 137 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.59 2k8pA9 LEU 137 HG 0.04 0.24 0.27 -0.04 1.64 2.15 2k8pA9 LEU 137 HD13 0.03 -0.05 0.03 -0.04 0.93 0.90 2k8pA9 LEU 137 HD23 0.03 -0.09 -0.18 -0.04 0.89 0.60 2k8pA9 VAL 138 H -0.13 0.15 0.20 -0.55 8.24 7.91 2k8pA9 VAL 138 HA -1.01 -0.04 0.47 -0.75 4.13 2.80 2k8pA9 VAL 138 HB -0.24 0.18 0.16 -0.04 2.12 2.18 2k8pA9 VAL 138 HG13 -0.28 -0.05 -0.18 -0.04 0.97 0.43 2k8pA9 VAL 138 HG23 -0.62 -0.01 0.10 -0.04 0.95 0.37 2k8pA9 ALA 139 H -0.29 0.38 0.48 -0.55 8.40 8.42 2k8pA9 ALA 139 HA -0.04 0.15 0.87 -0.75 4.34 4.57 2k8pA9 ALA 139 HB3 -0.01 -0.05 -0.26 -0.04 1.41 1.05 2k8pA9 SER 140 H -0.15 0.34 0.19 -0.55 8.46 8.29 2k8pA9 SER 140 HA -0.07 0.21 0.69 -0.75 4.49 4.56 2k8pA9 SER 140 HB2 -0.03 -0.03 -0.01 -0.04 3.95 3.84 2k8pA9 SER 140 HB3 -0.03 0.08 0.06 -0.04 3.93 3.99 2k8pA9 CYS 141 H -0.05 0.25 0.11 -0.55 8.50 8.26 2k8pA9 CYS 141 HA -0.06 0.05 0.51 -0.75 4.58 4.33 2k8pA9 CYS 141 HB2 -0.09 -0.05 -0.34 -0.04 2.97 2.45 2k8pA9 CYS 141 HB3 -0.06 0.05 -0.18 -0.04 2.97 2.74 2k8pA9 LYS 142 H -0.02 0.64 0.15 -0.55 8.42 8.64 2k8pA9 LYS 142 HA -0.02 0.16 0.97 -0.75 4.32 4.68 2k8pA9 LYS 142 HB2 -0.00 0.08 -0.02 -0.04 1.87 1.89 2k8pA9 LYS 142 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 2k8pA9 LYS 142 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 2k8pA9 LYS 142 HG3 -0.01 -0.14 -0.49 -0.04 1.46 0.78 2k8pA9 LYS 142 HD2 0.01 0.09 -0.03 -0.04 1.69 1.72 2k8pA9 LYS 142 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2k8pA9 LYS 142 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2k8pA9 LYS 142 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.91 2k8pA9 CYS 143 H -0.01 0.18 0.17 -0.55 8.50 8.29 2k8pA9 CYS 143 HA -0.01 0.10 1.07 -0.75 4.58 4.99 2k8pA9 CYS 143 HB2 -0.03 0.02 0.04 -0.04 2.97 2.97 2k8pA9 CYS 143 HB3 -0.01 -0.00 0.24 -0.04 2.97 3.16 2k8pA9 LYS 144 H 0.01 0.18 0.41 -0.55 8.42 8.47 2k8pA9 LYS 144 HA 0.02 0.07 0.80 -0.75 4.32 4.45 2k8pA9 LYS 144 HB2 0.01 -0.08 -0.25 -0.04 1.87 1.51 2k8pA9 LYS 144 HB3 0.00 0.08 -0.01 -0.04 1.79 1.82 2k8pA9 LYS 144 HG2 0.01 -0.11 0.19 -0.04 1.46 1.51 2k8pA9 LYS 144 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 2k8pA9 LYS 144 HD2 0.00 0.12 0.00 -0.04 1.69 1.77 2k8pA9 LYS 144 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2k8pA9 LYS 144 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2k8pA9 LYS 144 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2k8pA9 ARG 145 H 0.03 0.02 0.20 -0.55 8.46 8.15 2k8pA9 ARG 145 HA 0.09 0.23 0.61 -0.75 4.34 4.52 2k8pA9 ARG 145 HB2 0.03 -0.05 0.03 -0.04 1.90 1.87 2k8pA9 ARG 145 HB3 0.08 -0.07 0.01 -0.04 1.80 1.78 2k8pA9 ARG 145 HG2 0.18 -0.07 -0.14 -0.04 1.67 1.59 2k8pA9 ARG 145 HG3 0.07 -0.05 0.14 -0.04 1.67 1.78 2k8pA9 ARG 145 HD2 0.06 0.07 0.05 -0.04 3.22 3.36 2k8pA9 ARG 145 HD3 0.06 -0.06 0.03 -0.04 3.22 3.21 2k8pA9 LEU 146 H -0.32 0.18 0.14 -0.55 8.37 7.82 2k8pA9 LEU 146 HA -0.13 0.08 0.60 -0.75 4.35 4.15 2k8pA9 LEU 146 HB2 -0.07 0.03 -0.32 -0.04 1.64 1.25 2k8pA9 LEU 146 HB3 -0.12 -0.03 -0.12 -0.04 1.64 1.34 2k8pA9 LEU 146 HG -0.04 0.08 0.07 -0.04 1.64 1.71 2k8pA9 LEU 146 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2k8pA9 LEU 146 HD23 -0.04 -0.05 0.02 -0.04 0.89 0.77 2k8pA9 THR 147 H -0.14 0.22 0.12 -0.55 8.28 7.93 2k8pA9 THR 147 HA -0.27 0.18 0.83 -0.75 4.39 4.38 2k8pA9 THR 147 HB -0.09 -0.09 0.12 -0.04 4.32 4.23 2k8pA9 THR 147 HG23 -0.25 0.05 -0.19 -0.04 1.22 0.79 2k8pA9 ARG 148 H -0.07 0.09 0.11 -0.55 8.46 8.04 2k8pA9 ARG 148 HA -0.20 -0.01 0.41 -0.75 4.34 3.79 2k8pA9 ARG 148 HB2 -0.07 0.12 -0.17 -0.04 1.90 1.74 2k8pA9 ARG 148 HB3 -0.10 0.04 0.10 -0.04 1.80 1.81 2k8pA9 ARG 148 HG2 -0.09 -0.03 0.06 -0.04 1.67 1.57 2k8pA9 ARG 148 HG3 -0.06 -0.02 -0.07 -0.04 1.67 1.48 2k8pA9 ARG 148 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 2k8pA9 ARG 148 HD3 -0.10 0.04 0.01 -0.04 3.22 3.13 2k8pA9 PHE 149 H -0.47 0.03 0.07 -0.55 8.34 7.41 2k8pA9 PHE 149 HA 0.02 0.24 0.66 -0.75 4.62 4.78 2k8pA9 PHE 149 HB2 0.03 -0.02 0.00 -0.04 3.15 3.12 2k8pA9 PHE 149 HB3 0.00 0.04 -0.07 -0.04 3.06 3.00 2k8pA9 PHE 149 HD2 0.03 -0.07 -0.17 -0.04 7.28 7.02 2k8pA9 PHE 149 HE2 0.03 0.03 0.01 -0.04 7.38 7.41 2k8pA9 PHE 149 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 2k8pA9 HIS 150 H 0.29 0.18 0.01 -0.55 8.41 8.35 2k8pA9 HIS 150 HA 0.06 0.19 0.84 -0.75 4.63 4.97 2k8pA9 HIS 150 HB2 0.02 0.05 -0.11 -0.04 3.26 3.18 2k8pA9 HIS 150 HB3 0.04 -0.00 0.20 -0.04 3.20 3.40 2k8pA9 HIS 150 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 2k8pA9 HIS 150 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 2k8pA9 ASN 151 H 0.31 0.23 -0.11 -0.55 8.53 8.41 2k8pA9 ASN 151 HA -0.01 0.18 0.94 -0.75 4.76 5.12 2k8pA9 ASN 151 HB2 0.09 -0.07 -0.04 -0.04 2.88 2.82 2k8pA9 ASN 151 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 2k8pA9 ASN 151 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 2k8pA9 ASN 151 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2k8pA9 GLN 152 H -0.10 0.24 -0.08 -0.55 8.47 7.98 2k8pA9 GLN 152 HA -0.01 0.06 0.51 -0.75 4.36 4.17 2k8pA9 GLN 152 HB2 -0.12 -0.05 -0.17 -0.04 2.15 1.77 2k8pA9 GLN 152 HB3 -0.04 0.00 0.04 -0.04 2.02 1.98 2k8pA9 GLN 152 HG2 0.02 0.01 0.18 -0.04 2.40 2.57 2k8pA9 GLN 152 HG3 0.04 0.04 -0.10 -0.04 2.39 2.33 2k8pA9 GLN 152 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 2k8pA9 GLN 152 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2k8pA9 SER 153 H -0.02 0.22 0.01 -0.55 8.46 8.12 2k8pA9 SER 153 HA -0.02 0.09 0.60 -0.75 4.49 4.41 2k8pA9 SER 153 HB2 -0.04 0.12 -0.11 -0.04 3.95 3.88 2k8pA9 SER 153 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 2k8pA9 GLU 154 H -0.01 0.27 0.10 -0.55 8.60 8.42 2k8pA9 GLU 154 HA 0.01 0.11 0.65 -0.75 4.29 4.30 2k8pA9 GLU 154 HB2 0.01 -0.04 -0.05 -0.04 2.09 1.97 2k8pA9 GLU 154 HB3 0.02 -0.00 -0.06 -0.04 1.99 1.91 2k8pA9 GLU 154 HG2 0.01 0.15 0.18 -0.04 2.34 2.64 2k8pA9 GLU 154 HG3 0.01 -0.08 -0.26 -0.04 2.34 1.97 2k8pA9 LEU 155 H 0.01 0.23 0.07 -0.55 8.37 8.14 2k8pA9 LEU 155 HA -0.00 0.09 0.74 -0.75 4.35 4.43 2k8pA9 LEU 155 HB2 -0.01 0.02 -0.20 -0.04 1.64 1.40 2k8pA9 LEU 155 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 2k8pA9 LEU 155 HG -0.03 0.10 0.02 -0.04 1.64 1.68 2k8pA9 LEU 155 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2k8pA9 LEU 155 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 2k8pA9 LYS 156 H 0.00 0.15 0.13 -0.55 8.42 8.15 2k8pA9 LYS 156 HA -0.00 0.20 0.86 -0.75 4.32 4.63 2k8pA9 LYS 156 HB2 0.25 -0.04 0.08 -0.04 1.87 2.11 2k8pA9 LYS 156 HB3 0.11 0.00 -0.00 -0.04 1.79 1.86 2k8pA9 LYS 156 HG2 0.06 0.02 -0.01 -0.04 1.46 1.49 2k8pA9 LYS 156 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2k8pA9 LYS 156 HD2 0.05 0.03 -0.10 -0.04 1.69 1.62 2k8pA9 LYS 156 HD3 0.04 -0.00 -0.42 -0.04 1.68 1.26 2k8pA9 LYS 156 HE2 0.29 -0.06 -0.05 -0.04 2.99 3.13 2k8pA9 LYS 156 HE3 0.15 0.01 -0.03 -0.04 2.99 3.08 2k8pA9 ASP 157 H -0.70 0.12 0.00 -0.55 8.40 7.28 2k8pA9 ASP 157 HA -0.17 0.04 0.44 -0.75 4.63 4.19 2k8pA9 ASP 157 HB2 -0.23 0.01 0.06 -0.04 2.71 2.51 2k8pA9 ASP 157 HB3 -0.17 0.18 0.16 -0.04 2.70 2.83 2k8pA9 PHE 158 H 0.01 0.19 0.14 -0.55 8.34 8.13 2k8pA9 PHE 158 HA 0.00 0.21 0.67 -0.75 4.62 4.75 2k8pA9 PHE 158 HB2 0.00 0.01 0.01 -0.04 3.15 3.13 2k8pA9 PHE 158 HB3 0.00 -0.10 0.18 -0.04 3.06 3.10 2k8pA9 PHE 158 HD2 0.00 0.00 -0.02 -0.04 7.28 7.22 2k8pA9 PHE 158 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2k8pA9 PHE 158 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 2k8pA9 GLY 159 H 0.20 0.09 0.09 -0.55 8.43 8.27 2k8pA9 GLY 159 HA2 0.07 -0.01 0.37 -0.51 4.01 3.93 2k8pA9 GLY 159 HA3 0.07 0.22 0.87 -0.51 4.01 4.66 2k8pA9 THR 160 H 0.05 0.15 0.14 -0.55 8.28 8.06 2k8pA9 THR 160 HA 0.03 0.21 0.96 -0.75 4.39 4.84 2k8pA9 THR 160 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 2k8pA9 THR 160 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 2k8pA9 GLU 161 H 0.02 0.24 0.15 -0.55 8.60 8.47 2k8pA9 GLU 161 HA 0.01 0.20 0.95 -0.75 4.29 4.70 2k8pA9 GLU 161 HB2 0.01 -0.03 -0.06 -0.04 2.09 1.98 2k8pA9 GLU 161 HB3 0.01 0.03 -0.07 -0.04 1.99 1.91 2k8pA9 GLU 161 HG2 0.01 0.02 0.08 -0.04 2.34 2.40 2k8pA9 GLU 161 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 2k8pA9 ALA 162 H 0.01 0.28 0.21 -0.55 8.40 8.35 2k8pA9 ALA 162 HA 0.01 0.11 0.50 -0.75 4.34 4.20 2k8pA9 ALA 162 HB3 0.01 0.04 -0.06 -0.04 1.41 1.36 2k8pA9 ALA 163 H 0.00 0.25 0.10 -0.55 8.40 8.21 2k8pA9 ALA 163 HA 0.00 0.05 0.55 -0.75 4.34 4.19 2k8pA9 ALA 163 HB3 0.00 0.04 -0.01 -0.04 1.41 1.40 2k8pA9 ARG 164 H 0.00 0.14 0.00 -0.55 8.46 8.06 2k8pA9 ARG 164 HA 0.00 0.24 0.90 -0.75 4.34 4.73 2k8pA9 ARG 164 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 2k8pA9 ARG 164 HB3 0.00 0.05 0.12 -0.04 1.80 1.94 2k8pA9 ARG 164 HG2 0.00 0.07 0.02 -0.04 1.67 1.72 2k8pA9 ARG 164 HG3 0.00 -0.12 -0.39 -0.04 1.67 1.13 2k8pA9 ARG 164 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2k8pA9 ARG 164 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.12 2k8pA9 PRO 165 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2k8pA9 PRO 165 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 2k8pA9 PRO 165 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2k8pA9 PRO 165 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 2k8pA9 PRO 165 HG3 0.00 0.03 0.00 -0.04 2.03 2.03 2k8pA9 PRO 165 HD2 0.00 0.20 0.03 -0.04 3.68 3.87 2k8pA9 PRO 165 HD3 0.00 0.01 -0.23 -0.04 3.65 3.39 2k8pA9 GLN 166 H 0.00 0.16 0.12 -0.55 8.47 8.21 2k8pA9 GLN 166 HA 0.00 0.05 0.55 -0.75 4.36 4.21 2k8pA9 GLN 166 HB2 0.00 0.14 -0.34 -0.04 2.15 1.92 2k8pA9 GLN 166 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 2k8pA9 GLN 166 HG2 0.00 0.01 -0.07 -0.04 2.40 2.30 2k8pA9 GLN 166 HG3 0.00 0.03 0.10 -0.04 2.39 2.47 2k8pA9 GLN 166 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 2k8pA9 GLN 166 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2k8pA9 LYS 167 H 0.00 0.28 0.19 -0.55 8.42 8.34 2k8pA9 LYS 167 HA 0.00 0.15 0.55 -0.75 4.32 4.27 2k8pA9 LYS 167 HB2 0.00 -0.07 -0.24 -0.04 1.87 1.52 2k8pA9 LYS 167 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 2k8pA9 LYS 167 HG2 0.00 0.04 0.20 -0.04 1.46 1.67 2k8pA9 LYS 167 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2k8pA9 LYS 167 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2k8pA9 LYS 167 HD3 0.00 -0.07 0.05 -0.04 1.68 1.62 2k8pA9 LYS 167 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2k8pA9 LYS 167 HE3 0.00 0.04 0.04 -0.04 2.99 3.03 2k8pA9 GLY 168 H 0.00 0.11 0.05 -0.55 8.43 8.04 2k8pA9 GLY 168 HA2 0.00 -0.04 0.38 -0.51 4.01 3.84 2k8pA9 GLY 168 HA3 0.00 0.23 0.90 -0.51 4.01 4.63 2k8pA9 ARG 169 H 0.00 0.19 0.10 -0.55 8.46 8.20 2k8pA9 ARG 169 HA 0.00 0.09 0.60 -0.75 4.34 4.28 2k8pA9 ARG 169 HB2 0.00 0.03 -0.28 -0.04 1.90 1.61 2k8pA9 ARG 169 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2k8pA9 ARG 169 HG2 0.00 0.10 -0.10 -0.04 1.67 1.63 2k8pA9 ARG 169 HG3 0.00 0.04 0.10 -0.04 1.67 1.76 2k8pA9 ARG 169 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2k8pA9 ARG 169 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.09 2k8pA9 LYS 170 H 0.00 0.18 0.16 -0.55 8.42 8.20 2k8pA9 LYS 170 HA 0.00 0.19 0.97 -0.75 4.32 4.73 2k8pA9 LYS 170 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 2k8pA9 LYS 170 HB3 0.00 0.14 0.07 -0.04 1.79 1.96 2k8pA9 LYS 170 HG2 0.00 0.03 0.07 -0.04 1.46 1.52 2k8pA9 LYS 170 HG3 0.00 -0.08 -0.15 -0.04 1.46 1.19 2k8pA9 LYS 170 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2k8pA9 LYS 170 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2k8pA9 LYS 170 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2k8pA9 LYS 170 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2k8pA9 PRO 171 HA 0.00 0.08 0.40 -0.51 4.44 4.41 2k8pA9 PRO 171 HB2 0.00 -0.00 0.05 -0.04 2.28 2.29 2k8pA9 PRO 171 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2k8pA9 PRO 171 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 2k8pA9 PRO 171 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2k8pA9 PRO 171 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 2k8pA9 PRO 171 HD3 0.00 0.15 0.21 -0.04 3.65 3.98 2k8pA9 ARG 172 H 0.00 0.10 0.03 -0.55 8.46 8.03 2k8pA9 ARG 172 HA 0.00 0.21 0.72 -0.75 4.34 4.52 2k8pA9 ARG 172 HB2 0.00 0.07 -0.15 -0.04 1.90 1.78 2k8pA9 ARG 172 HB3 0.00 -0.04 0.19 -0.04 1.80 1.91 2k8pA9 ARG 172 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.53 2k8pA9 ARG 172 HG3 0.00 0.06 0.02 -0.04 1.67 1.70 2k8pA9 ARG 172 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2k8pA9 ARG 172 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2k8pA9 PRO 173 HA 0.00 0.06 0.43 -0.51 4.44 4.42 2k8pA9 PRO 173 HB2 0.00 0.04 0.11 -0.04 2.28 2.39 2k8pA9 PRO 173 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2k8pA9 PRO 173 HG2 0.00 0.05 0.10 -0.04 2.03 2.13 2k8pA9 PRO 173 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 2k8pA9 PRO 173 HD2 0.00 0.20 -0.06 -0.04 3.68 3.78 2k8pA9 PRO 173 HD3 0.00 0.02 -0.15 -0.04 3.65 3.48 2k8pA9 ARG 174 H 0.00 0.31 0.33 -0.55 8.46 8.55 2k8pA9 ARG 174 HA 0.00 0.14 0.85 -0.75 4.34 4.58 2k8pA9 ARG 174 HB2 0.00 0.07 0.05 -0.04 1.90 1.98 2k8pA9 ARG 174 HB3 0.00 -0.03 0.11 -0.04 1.80 1.84 2k8pA9 ARG 174 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2k8pA9 ARG 174 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.60 2k8pA9 ARG 174 HD2 0.00 -0.02 -0.13 -0.04 3.22 3.03 2k8pA9 ARG 174 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 2k8pA9 ALA 175 H 0.00 0.29 0.20 -0.55 8.40 8.34 2k8pA9 ALA 175 HA 0.00 0.10 0.66 -0.75 4.34 4.35 2k8pA9 ALA 175 HB3 0.00 0.02 -0.08 -0.04 1.41 1.31 2k8pA9 ARG 176 H 0.00 0.24 0.20 -0.55 8.46 8.35 2k8pA9 ARG 176 HA 0.00 0.18 0.82 -0.75 4.34 4.59 2k8pA9 ARG 176 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 2k8pA9 ARG 176 HB3 0.00 0.03 -0.18 -0.04 1.80 1.61 2k8pA9 ARG 176 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 2k8pA9 ARG 176 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2k8pA9 ARG 176 HD2 0.00 -0.03 -0.29 -0.04 3.22 2.86 2k8pA9 ARG 176 HD3 0.00 0.01 -0.25 -0.04 3.22 2.94 2k8pA9 SER 177 H 0.00 0.27 0.18 -0.55 8.46 8.36 2k8pA9 SER 177 HA 0.00 0.10 0.65 -0.75 4.49 4.48 2k8pA9 SER 177 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2k8pA9 SER 177 HB3 0.00 0.10 -0.12 -0.04 3.93 3.87 2k8pA9 ALA 178 H 0.00 0.27 0.20 -0.55 8.40 8.33 2k8pA9 ALA 178 HA 0.00 0.12 0.64 -0.75 4.34 4.35 2k8pA9 ALA 178 HB3 0.00 0.00 -0.08 -0.04 1.41 1.30 2k8pA9 LYS 179 H 0.00 0.27 0.21 -0.55 8.42 8.35 2k8pA9 LYS 179 HA -0.00 0.14 0.72 -0.75 4.32 4.42 2k8pA9 LYS 179 HB2 -0.00 -0.02 -0.23 -0.04 1.87 1.59 2k8pA9 LYS 179 HB3 -0.00 0.08 -0.09 -0.04 1.79 1.73 2k8pA9 LYS 179 HG2 -0.00 -0.21 0.14 -0.04 1.46 1.35 2k8pA9 LYS 179 HG3 -0.00 0.09 0.07 -0.04 1.46 1.57 2k8pA9 LYS 179 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2k8pA9 LYS 179 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.60 2k8pA9 LYS 179 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 2k8pA9 LYS 179 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2k8pA9 ALA 180 H -0.00 0.05 0.11 -0.55 8.40 8.01 2k8pA9 ALA 180 HA 0.00 0.20 0.87 -0.75 4.34 4.65 2k8pA9 ALA 180 HB3 0.00 -0.01 0.03 -0.04 1.41 1.38 2k8pA9 ASN 181 H -0.00 -0.00 0.17 -0.55 8.53 8.15 2k8pA9 ASN 181 HA -0.00 -0.01 0.41 -0.75 4.76 4.40 2k8pA9 ASN 181 HB2 -0.00 -0.10 -0.39 -0.04 2.88 2.35 2k8pA9 ASN 181 HB3 -0.00 0.16 0.08 -0.04 2.79 2.99 2k8pA9 ASN 181 HD21 -0.00 0.05 0.03 -0.04 7.03 7.07 2k8pA9 ASN 181 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 2k8pA9 GLN 182 H -0.00 0.11 0.20 -0.55 8.47 8.24 2k8pA9 GLN 182 HA -0.00 0.24 0.86 -0.75 4.36 4.71 2k8pA9 GLN 182 HB2 -0.00 -0.09 -0.03 -0.04 2.15 1.99 2k8pA9 GLN 182 HB3 -0.00 0.09 0.05 -0.04 2.02 2.13 2k8pA9 GLN 182 HG2 -0.00 0.07 0.09 -0.04 2.40 2.51 2k8pA9 GLN 182 HG3 0.00 0.07 0.12 -0.04 2.39 2.54 2k8pA9 GLN 182 HE21 0.00 0.03 0.01 -0.04 6.97 6.96 2k8pA9 GLN 182 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2k8pA9 ALA 183 H -0.00 0.27 0.23 -0.55 8.40 8.35 2k8pA9 ALA 183 HA -0.00 0.11 0.55 -0.75 4.34 4.24 2k8pA9 ALA 183 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 2k8pA9 GLU 184 H -0.00 0.07 0.14 -0.55 8.60 8.26 2k8pA9 GLU 184 HA -0.00 -0.02 0.39 -0.75 4.29 3.90 2k8pA9 GLU 184 HB2 -0.00 -0.00 -0.44 -0.04 2.09 1.61 2k8pA9 GLU 184 HB3 -0.00 0.09 0.04 -0.04 1.99 2.08 2k8pA9 GLU 184 HG2 -0.00 -0.04 0.12 -0.04 2.34 2.38 2k8pA9 GLU 184 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 2k8pA9 LEU 185 H -0.00 -0.09 0.18 -0.55 8.37 7.92 2k8pA9 LEU 185 HA -0.00 0.20 0.71 -0.75 4.35 4.51 2k8pA9 LEU 185 HB2 -0.01 0.14 0.02 -0.04 1.64 1.75 2k8pA9 LEU 185 HB3 -0.00 0.08 -0.04 -0.04 1.64 1.63 2k8pA9 LEU 185 HG -0.01 -0.26 0.12 -0.04 1.64 1.46 2k8pA9 LEU 185 HD13 -0.01 0.05 -0.04 -0.04 0.93 0.89 2k8pA9 LEU 185 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.69 2k8pA9 GLU 186 H -0.00 -0.09 0.19 -0.55 8.60 8.15 2k8pA9 GLU 186 HA -0.00 -0.03 0.40 -0.75 4.29 3.90 2k8pA9 GLU 186 HB2 0.00 0.14 -0.46 -0.04 2.09 1.72 2k8pA9 GLU 186 HB3 0.00 0.03 0.09 -0.04 1.99 2.07 2k8pA9 GLU 186 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 2k8pA9 GLU 186 HG3 0.00 0.05 -0.04 -0.04 2.34 2.31 2k8pA9 ASN 187 H -0.00 -0.07 0.18 -0.55 8.53 8.10 2k8pA9 ASN 187 HA -0.01 0.13 0.46 -0.75 4.76 4.59 2k8pA9 ASN 187 HB2 -0.03 0.12 0.01 -0.04 2.88 2.93 2k8pA9 ASN 187 HB3 -0.02 0.15 0.10 -0.04 2.79 2.97 2k8pA9 ASN 187 HD21 -0.02 0.12 -0.19 -0.04 7.03 6.89 2k8pA9 ASN 187 HD22 -0.02 -0.05 -0.11 -0.04 7.74 7.51 2k8pA9 ALA 188 H -0.00 -0.08 0.18 -0.55 8.40 7.95 2k8pA9 ALA 188 HA 0.03 0.01 0.35 -0.75 4.34 3.98 2k8pA9 ALA 188 HB3 0.04 0.01 -0.03 -0.04 1.41 1.38 2k8pA9 TYR 189 H 0.15 0.08 0.09 -0.55 8.29 8.05 2k8pA9 TYR 189 HA 0.00 0.19 0.46 -0.75 4.56 4.45 2k8pA9 TYR 189 HB2 0.00 -0.04 0.09 -0.04 3.06 3.07 2k8pA9 TYR 189 HB3 0.00 0.03 0.09 -0.04 2.98 3.06 2k8pA9 TYR 189 HD2 0.00 -0.01 0.01 -0.04 7.15 7.11 2k8pA9 TYR 189 HE2 0.00 0.00 0.00 -0.04 6.85 6.81