============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 2 0.900 -31.139 43.649 97.232 -99.200 -91.000 PHE 9 1.000 -14.344 40.507 89.012 -99.200 -91.000 PHE 12 1.000 -23.997 44.265 85.966 -99.200 -91.000 TYR 13 0.840 -27.302 46.790 93.811 -99.200 -91.000 PHE 18 1.000 -30.809 50.630 86.957 -99.200 -91.000 HIS 19 0.900 -35.614 55.389 93.146 -99.200 -91.000 PHE 24 1.000 -31.366 57.149 86.755 -99.200 -91.000 PHE 31 1.000 -11.300 59.590 81.246 -99.200 -91.000 TYR 42 0.840 -33.036 44.925 74.797 -99.200 -91.000 TYR 45 0.840 -30.525 45.520 84.482 -99.200 -91.000 TYR 47 0.840 -39.445 41.176 80.546 -99.200 -91.000 HIS 51 0.900 -39.955 49.272 80.226 -99.200 -91.000 HIS 54 0.900 -34.092 56.405 80.151 -99.200 -91.000 TYR 61 0.840 -21.154 53.709 90.931 -99.200 -91.000 PHE 69 1.000 -11.660 66.158 77.023 -99.200 -91.000 TYR 74 0.840 -18.909 63.128 59.863 -99.200 -91.000 TYR 77 0.840 -22.157 71.959 58.850 -99.200 -91.000 PHE 82 1.000 -42.257 71.950 58.285 -99.200 -91.000 TYR 89 0.840 -30.650 66.672 62.403 -99.200 -91.000 PHE 97 1.000 -8.265 61.887 69.428 -99.200 -91.000 PHE 113 1.000 -21.599 73.740 64.566 -99.200 -91.000 TYR 125 0.840 -9.992 66.504 62.369 -99.200 -91.000 TYR 136 0.840 -32.759 55.678 71.744 -99.200 -91.000 TRP 138 1.040 -30.975 53.371 67.845 -99.200 -91.000 TRP6 138 1.020 -29.929 55.484 68.018 -99.200 -91.000 TYR 139 0.840 -28.311 49.717 75.772 -99.200 -91.000 HIS 162 0.900 -14.051 79.056 69.144 -99.200 -91.000 HIS 168 0.900 -3.866 75.409 77.197 -99.200 -91.000 PHE 169 1.000 -8.066 75.857 77.182 -99.200 -91.000 PHE 171 1.000 -1.655 66.621 78.861 -99.200 -91.000 TRP 174 1.040 -7.708 63.342 78.153 -99.200 -91.000 TRP6 174 1.020 -5.925 64.047 76.763 -99.200 -91.000 PHE 180 1.000 -17.613 61.647 88.886 -99.200 -91.000 TRP 189 1.040 -25.248 51.987 93.848 -99.200 -91.000 TRP6 189 1.020 -27.138 51.463 92.528 -99.200 -91.000 PHE 191 1.000 -30.775 50.286 97.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kf8C1 ASN 20 HA 0.15 -0.07 0.20 -0.75 4.76 4.29 3kf8C1 ASN 20 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 3kf8C1 ASN 20 HB3 0.00 0.11 -0.01 -0.04 2.79 2.85 3kf8C1 ASN 20 HD21 -0.06 -0.00 -0.00 -0.04 7.03 6.92 3kf8C1 ASN 20 HD22 -0.04 0.10 0.01 -0.04 7.74 7.76 3kf8C1 HIS 21 H 0.58 0.12 0.08 -0.55 8.41 8.65 3kf8C1 HIS 21 HA 0.02 0.16 0.67 -0.75 4.63 4.72 3kf8C1 HIS 21 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.29 3kf8C1 HIS 21 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 3kf8C1 HIS 21 HD2 0.09 -0.01 -0.07 -0.04 6.97 6.94 3kf8C1 HIS 21 HE1 0.05 0.01 -0.02 -0.04 7.75 7.75 3kf8C1 ILE 22 H -0.17 0.13 -0.25 -0.55 8.25 7.41 3kf8C1 ILE 22 HA -0.20 0.10 0.92 -0.75 4.18 4.25 3kf8C1 ILE 22 HB -0.25 -0.01 -0.01 -0.04 1.89 1.58 3kf8C1 ILE 22 HG12 -0.60 0.04 -0.16 -0.04 1.49 0.73 3kf8C1 ILE 22 HG13 -0.95 -0.11 -0.27 -0.04 1.21 -0.17 3kf8C1 ILE 22 HG23 -0.28 -0.00 -0.44 -0.04 0.93 0.17 3kf8C1 ILE 22 HD13 -0.23 0.01 -0.07 -0.04 0.88 0.55 3kf8C1 CYS 23 H -0.07 0.43 0.24 -0.55 8.50 8.56 3kf8C1 CYS 23 HA -0.08 0.05 0.48 -0.75 4.58 4.28 3kf8C1 CYS 23 HB2 -0.04 -0.14 -0.09 -0.04 2.97 2.65 3kf8C1 CYS 23 HB3 -0.19 0.20 0.04 -0.04 2.97 2.99 3kf8C1 LEU 24 H -0.08 0.36 0.17 -0.55 8.37 8.27 3kf8C1 LEU 24 HA -0.07 0.19 0.88 -0.75 4.35 4.59 3kf8C1 LEU 24 HB2 -0.08 0.01 -0.09 -0.04 1.64 1.44 3kf8C1 LEU 24 HB3 0.25 -0.05 0.01 -0.04 1.64 1.81 3kf8C1 LEU 24 HG -0.05 0.05 0.04 -0.04 1.64 1.64 3kf8C1 LEU 24 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.88 3kf8C1 LEU 24 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 3kf8C1 LYS 25 H -0.07 0.21 0.12 -0.55 8.42 8.12 3kf8C1 LYS 25 HA -0.19 0.09 0.83 -0.75 4.32 4.30 3kf8C1 LYS 25 HB2 -0.12 -0.02 -0.01 -0.04 1.87 1.68 3kf8C1 LYS 25 HB3 -0.08 -0.01 0.09 -0.04 1.79 1.75 3kf8C1 LYS 25 HG2 -0.09 -0.03 -0.11 -0.04 1.46 1.19 3kf8C1 LYS 25 HG3 -0.13 0.12 -0.12 -0.04 1.46 1.29 3kf8C1 LYS 25 HD2 -0.17 -0.02 -0.03 -0.04 1.69 1.42 3kf8C1 LYS 25 HD3 -0.10 -0.03 -0.05 -0.04 1.68 1.46 3kf8C1 LYS 25 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.78 3kf8C1 LYS 25 HE3 -0.12 0.09 -0.07 -0.04 2.99 2.86 3kf8C1 THR 26 H -0.17 0.39 0.25 -0.55 8.28 8.20 3kf8C1 THR 26 HA -0.05 0.17 0.82 -0.75 4.39 4.58 3kf8C1 THR 26 HB -0.14 0.42 0.14 -0.04 4.32 4.70 3kf8C1 THR 26 HG23 0.14 -0.17 0.02 -0.04 1.22 1.16 3kf8C1 PRO 27 HA -0.25 0.13 0.55 -0.51 4.44 4.35 3kf8C1 PRO 27 HB2 -0.78 0.05 0.03 -0.04 2.28 1.53 3kf8C1 PRO 27 HB3 -0.31 0.02 0.11 -0.04 2.02 1.80 3kf8C1 PRO 27 HG2 -0.80 0.02 0.11 -0.04 2.03 1.31 3kf8C1 PRO 27 HG3 -0.23 0.04 0.09 -0.04 2.03 1.88 3kf8C1 PRO 27 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 3kf8C1 PRO 27 HD3 -0.11 0.14 0.11 -0.04 3.65 3.75 3kf8C1 PHE 28 H -0.12 0.04 -0.23 -0.55 8.34 7.48 3kf8C1 PHE 28 HA -0.05 0.20 0.70 -0.75 4.62 4.72 3kf8C1 PHE 28 HB2 -0.06 0.01 -0.02 -0.04 3.15 3.05 3kf8C1 PHE 28 HB3 -0.03 0.05 0.09 -0.04 3.06 3.12 3kf8C1 PHE 28 HD2 -0.02 0.03 0.01 -0.04 7.28 7.27 3kf8C1 PHE 28 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.33 3kf8C1 PHE 28 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.25 3kf8C1 LYS 29 H -0.12 0.17 -0.17 -0.55 8.42 7.76 3kf8C1 LYS 29 HA -0.16 0.09 0.40 -0.75 4.32 3.90 3kf8C1 LYS 29 HB2 -0.26 0.01 0.08 -0.04 1.87 1.66 3kf8C1 LYS 29 HB3 -0.08 0.24 -0.25 -0.04 1.79 1.66 3kf8C1 LYS 29 HG2 -0.31 -0.18 -0.20 -0.04 1.46 0.72 3kf8C1 LYS 29 HG3 -0.99 0.04 -0.44 -0.04 1.46 0.03 3kf8C1 LYS 29 HD2 -0.19 0.02 -0.17 -0.04 1.69 1.31 3kf8C1 LYS 29 HD3 -0.13 0.04 -0.33 -0.04 1.68 1.22 3kf8C1 LYS 29 HE2 0.04 0.09 -0.28 -0.04 2.99 2.80 3kf8C1 LYS 29 HE3 0.04 -0.11 -0.15 -0.04 2.99 2.73 3kf8C1 ASN 30 H -0.39 0.27 0.20 -0.55 8.53 8.06 3kf8C1 ASN 30 HA -0.44 0.21 1.10 -0.75 4.76 4.87 3kf8C1 ASN 30 HB2 -1.04 0.03 0.10 -0.04 2.88 1.93 3kf8C1 ASN 30 HB3 -0.83 -0.04 -0.05 -0.04 2.79 1.83 3kf8C1 ASN 30 HD21 -0.14 0.02 -0.04 -0.04 7.03 6.83 3kf8C1 ASN 30 HD22 -0.20 0.01 0.02 -0.04 7.74 7.53 3kf8C1 PHE 31 H -0.29 0.71 0.27 -0.55 8.34 8.47 3kf8C1 PHE 31 HA -0.06 0.21 0.82 -0.75 4.62 4.83 3kf8C1 PHE 31 HB2 -0.23 -0.11 0.25 -0.04 3.15 3.03 3kf8C1 PHE 31 HB3 -0.19 0.02 0.04 -0.04 3.06 2.88 3kf8C1 PHE 31 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.20 3kf8C1 PHE 31 HE2 0.01 0.07 -0.06 -0.04 7.38 7.36 3kf8C1 PHE 31 HZ 0.02 0.02 -0.07 -0.04 7.32 7.24 3kf8C1 TYR 32 H 0.13 0.27 0.08 -0.55 8.29 8.21 3kf8C1 TYR 32 HA -0.05 0.01 0.70 -0.75 4.56 4.46 3kf8C1 TYR 32 HB2 0.04 0.02 0.04 -0.04 3.06 3.12 3kf8C1 TYR 32 HB3 -0.10 0.05 0.13 -0.04 2.98 3.01 3kf8C1 TYR 32 HD2 -0.61 0.10 -0.03 -0.04 7.15 6.57 3kf8C1 TYR 32 HE2 -0.58 0.16 -0.05 -0.04 6.85 6.34 3kf8C1 VAL 33 H 0.15 0.54 0.22 -0.55 8.24 8.60 3kf8C1 VAL 33 HA 0.19 0.08 0.41 -0.75 4.13 4.05 3kf8C1 VAL 33 HB 0.00 -0.10 0.08 -0.04 2.12 2.06 3kf8C1 VAL 33 HG13 0.03 0.05 -0.13 -0.04 0.97 0.88 3kf8C1 VAL 33 HG23 0.04 0.03 0.05 -0.04 0.95 1.02 3kf8C1 ILE 34 H -0.17 0.16 0.16 -0.55 8.25 7.85 3kf8C1 ILE 34 HA -1.70 0.12 0.35 -0.75 4.18 2.20 3kf8C1 ILE 34 HB -0.59 0.04 0.11 -0.04 1.89 1.41 3kf8C1 ILE 34 HG12 -0.38 -0.01 -0.12 -0.04 1.49 0.93 3kf8C1 ILE 34 HG13 -0.76 0.02 0.04 -0.04 1.21 0.48 3kf8C1 ILE 34 HG23 -0.19 0.01 0.01 -0.04 0.93 0.71 3kf8C1 ILE 34 HD13 -0.18 0.02 -0.04 -0.04 0.88 0.64 3kf8C1 GLU 35 H -0.12 0.07 -0.32 -0.55 8.60 7.68 3kf8C1 GLU 35 HA -0.07 0.10 0.39 -0.75 4.29 3.96 3kf8C1 GLU 35 HB2 -0.02 0.03 -0.03 -0.04 2.09 2.02 3kf8C1 GLU 35 HB3 -0.00 0.04 0.08 -0.04 1.99 2.06 3kf8C1 GLU 35 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 3kf8C1 GLU 35 HG3 -0.07 0.01 0.01 -0.04 2.34 2.25 3kf8C1 LEU 36 H 0.04 0.49 -0.35 -0.55 8.37 8.00 3kf8C1 LEU 36 HA -0.05 0.19 0.85 -0.75 4.35 4.60 3kf8C1 LEU 36 HB2 0.01 0.12 0.00 -0.04 1.64 1.73 3kf8C1 LEU 36 HB3 -0.44 -0.01 0.06 -0.04 1.64 1.20 3kf8C1 LEU 36 HG -0.13 -0.10 -0.12 -0.04 1.64 1.25 3kf8C1 LEU 36 HD13 -0.48 0.00 0.03 -0.04 0.93 0.44 3kf8C1 LEU 36 HD23 -0.58 0.03 -0.06 -0.04 0.89 0.23 3kf8C1 PHE 37 H 0.28 0.32 -0.17 -0.55 8.34 8.21 3kf8C1 PHE 37 HA -0.12 0.05 0.37 -0.75 4.62 4.17 3kf8C1 PHE 37 HB2 -0.36 0.16 0.15 -0.04 3.15 3.06 3kf8C1 PHE 37 HB3 -0.98 -0.03 -0.01 -0.04 3.06 2.00 3kf8C1 PHE 37 HD2 -0.04 -0.07 -0.05 -0.04 7.28 7.08 3kf8C1 PHE 37 HE2 0.03 0.12 -0.14 -0.04 7.38 7.36 3kf8C1 PHE 37 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.00 3kf8C1 HIS 38 H 0.15 0.14 -0.34 -0.55 8.41 7.82 3kf8C1 HIS 38 HA -0.03 0.03 0.31 -0.75 4.63 4.19 3kf8C1 HIS 38 HB2 0.11 0.01 0.06 -0.04 3.26 3.39 3kf8C1 HIS 38 HB3 0.01 -0.04 0.05 -0.04 3.20 3.17 3kf8C1 HIS 38 HD2 0.07 -0.02 -0.12 -0.04 6.97 6.86 3kf8C1 HIS 38 HE1 0.01 0.06 0.10 -0.04 7.75 7.87 3kf8C1 GLN 39 H -0.34 0.46 -0.45 -0.55 8.47 7.60 3kf8C1 GLN 39 HA -0.10 0.16 0.73 -0.75 4.36 4.39 3kf8C1 GLN 39 HB2 -0.04 0.08 0.12 -0.04 2.15 2.27 3kf8C1 GLN 39 HB3 0.24 -0.04 0.15 -0.04 2.02 2.33 3kf8C1 GLN 39 HG2 -0.07 0.01 -0.01 -0.04 2.40 2.29 3kf8C1 GLN 39 HG3 -1.06 -0.07 -0.11 -0.04 2.39 1.11 3kf8C1 GLN 39 HE21 0.42 -0.02 0.01 -0.04 6.97 7.34 3kf8C1 GLN 39 HE22 0.35 0.03 0.04 -0.04 7.69 8.06 3kf8C1 ALA 40 H -0.26 0.50 -0.21 -0.55 8.40 7.88 3kf8C1 ALA 40 HA -0.87 0.09 0.59 -0.75 4.34 3.40 3kf8C1 ALA 40 HB3 -1.33 -0.02 0.19 -0.04 1.41 0.21 3kf8C1 PRO 41 HA -0.03 0.14 0.47 -0.51 4.44 4.51 3kf8C1 PRO 41 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 3kf8C1 PRO 41 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 3kf8C1 PRO 41 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 3kf8C1 PRO 41 HG3 0.13 0.06 0.11 -0.04 2.03 2.30 3kf8C1 PRO 41 HD2 -0.98 0.02 0.28 -0.04 3.68 2.95 3kf8C1 PRO 41 HD3 -0.14 0.18 0.23 -0.04 3.65 3.88 3kf8C1 THR 42 H -0.13 0.01 -0.28 -0.55 8.28 7.33 3kf8C1 THR 42 HA 0.00 0.18 0.74 -0.75 4.39 4.56 3kf8C1 THR 42 HB 0.01 -0.05 0.03 -0.04 4.32 4.28 3kf8C1 THR 42 HG23 -0.12 -0.01 -0.06 -0.04 1.22 0.99 3kf8C1 PHE 43 H 0.04 0.16 -0.20 -0.55 8.34 7.79 3kf8C1 PHE 43 HA -0.06 -0.09 0.51 -0.75 4.62 4.23 3kf8C1 PHE 43 HB2 -0.15 0.07 0.14 -0.04 3.15 3.18 3kf8C1 PHE 43 HB3 -0.03 0.12 0.01 -0.04 3.06 3.12 3kf8C1 PHE 43 HD2 -0.00 0.10 -0.21 -0.04 7.28 7.13 3kf8C1 PHE 43 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.26 3kf8C1 PHE 43 HZ 0.10 0.01 -0.07 -0.04 7.32 7.31 3kf8C1 ASP 44 H -0.77 -0.03 0.17 -0.55 8.40 7.23 3kf8C1 ASP 44 HA -0.26 -0.08 0.30 -0.75 4.63 3.84 3kf8C1 ASP 44 HB2 0.04 0.26 -0.17 -0.04 2.71 2.80 3kf8C1 ASP 44 HB3 -0.03 -0.04 0.21 -0.04 2.70 2.79 3kf8C1 LYS 45 H -0.12 0.22 -0.22 -0.55 8.42 7.75 3kf8C1 LYS 45 HA -0.05 0.02 0.72 -0.75 4.32 4.25 3kf8C1 LYS 45 HB2 -0.01 0.12 -0.28 -0.04 1.87 1.66 3kf8C1 LYS 45 HB3 -0.02 0.11 -0.14 -0.04 1.79 1.69 3kf8C1 LYS 45 HG2 -0.03 0.03 -0.35 -0.04 1.46 1.07 3kf8C1 LYS 45 HG3 -0.02 -0.10 -0.01 -0.04 1.46 1.30 3kf8C1 LYS 45 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3kf8C1 LYS 45 HD3 0.03 0.17 -0.01 -0.04 1.68 1.83 3kf8C1 LYS 45 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 3kf8C1 LYS 45 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 3kf8C1 THR 46 H -0.06 0.09 0.04 -0.55 8.28 7.80 3kf8C1 THR 46 HA -0.09 0.12 0.24 -0.75 4.39 3.90 3kf8C1 THR 46 HB -0.07 0.00 0.09 -0.04 4.32 4.30 3kf8C1 THR 46 HG23 -0.08 -0.01 -0.31 -0.04 1.22 0.78 3kf8C1 ILE 47 H -0.14 0.34 0.37 -0.55 8.25 8.27 3kf8C1 ILE 47 HA -0.38 0.21 0.97 -0.75 4.18 4.23 3kf8C1 ILE 47 HB -0.79 0.01 -0.02 -0.04 1.89 1.06 3kf8C1 ILE 47 HG12 -0.11 0.15 0.24 -0.04 1.49 1.73 3kf8C1 ILE 47 HG13 -0.16 -0.14 -0.10 -0.04 1.21 0.77 3kf8C1 ILE 47 HG23 -0.05 0.09 -0.15 -0.04 0.93 0.78 3kf8C1 ILE 47 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.83 3kf8C1 PRO 48 HA -0.19 0.18 0.61 -0.51 4.44 4.53 3kf8C1 PRO 48 HB2 -0.20 -0.01 -0.03 -0.04 2.28 2.00 3kf8C1 PRO 48 HB3 -0.20 -0.02 0.02 -0.04 2.02 1.78 3kf8C1 PRO 48 HG2 -0.55 0.01 0.17 -0.04 2.03 1.62 3kf8C1 PRO 48 HG3 -0.28 0.02 0.05 -0.04 2.03 1.79 3kf8C1 PRO 48 HD2 -1.49 0.13 0.19 -0.04 3.68 2.47 3kf8C1 PRO 48 HD3 -0.45 0.16 0.16 -0.04 3.65 3.49 3kf8C1 LEU 49 H -0.10 0.67 0.44 -0.55 8.37 8.82 3kf8C1 LEU 49 HA -0.00 0.20 0.97 -0.75 4.35 4.77 3kf8C1 LEU 49 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 3kf8C1 LEU 49 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 3kf8C1 LEU 49 HG -0.08 0.15 -0.20 -0.04 1.64 1.47 3kf8C1 LEU 49 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3kf8C1 LEU 49 HD23 0.06 0.03 -0.17 -0.04 0.89 0.78 3kf8C1 PHE 50 H 0.27 0.15 0.15 -0.55 8.34 8.36 3kf8C1 PHE 50 HA 0.16 0.15 0.74 -0.75 4.62 4.91 3kf8C1 PHE 50 HB2 0.09 -0.00 0.12 -0.04 3.15 3.32 3kf8C1 PHE 50 HB3 0.09 -0.09 0.06 -0.04 3.06 3.09 3kf8C1 PHE 50 HD2 0.18 -0.02 0.02 -0.04 7.28 7.42 3kf8C1 PHE 50 HE2 0.26 0.05 -0.23 -0.04 7.38 7.42 3kf8C1 PHE 50 HZ 0.19 0.14 0.01 -0.04 7.32 7.62 3kf8C1 ILE 51 H 0.19 0.17 0.17 -0.55 8.25 8.22 3kf8C1 ILE 51 HA 0.07 0.13 0.35 -0.75 4.18 3.97 3kf8C1 ILE 51 HB 0.04 -0.10 0.12 -0.04 1.89 1.91 3kf8C1 ILE 51 HG12 0.00 0.02 -0.10 -0.04 1.49 1.38 3kf8C1 ILE 51 HG13 0.00 0.00 0.07 -0.04 1.21 1.24 3kf8C1 ILE 51 HG23 0.00 0.05 -0.40 -0.04 0.93 0.54 3kf8C1 ILE 51 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.60 3kf8C1 SER 52 H 0.14 0.05 -0.10 -0.55 8.46 8.01 3kf8C1 SER 52 HA 0.04 0.41 0.33 -0.75 4.49 4.51 3kf8C1 SER 52 HB2 0.03 0.06 -0.08 -0.04 3.95 3.92 3kf8C1 SER 52 HB3 0.04 -0.08 0.03 -0.04 3.93 3.89 3kf8C1 ASP 53 H 0.16 0.05 -0.38 -0.55 8.40 7.68 3kf8C1 ASP 53 HA 0.08 0.09 0.37 -0.75 4.63 4.42 3kf8C1 ASP 53 HB2 0.18 0.04 0.05 -0.04 2.71 2.93 3kf8C1 ASP 53 HB3 0.13 0.04 -0.02 -0.04 2.70 2.81 3kf8C1 ILE 54 H 0.09 0.26 -0.39 -0.55 8.25 7.67 3kf8C1 ILE 54 HA 0.08 0.08 0.46 -0.75 4.18 4.05 3kf8C1 ILE 54 HB 0.06 0.13 0.12 -0.04 1.89 2.16 3kf8C1 ILE 54 HG12 0.05 0.00 -0.11 -0.04 1.49 1.39 3kf8C1 ILE 54 HG13 0.07 0.03 -0.08 -0.04 1.21 1.19 3kf8C1 ILE 54 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 3kf8C1 ILE 54 HD13 0.03 -0.03 -0.19 -0.04 0.88 0.65 3kf8C1 ASN 55 H 0.06 0.52 0.06 -0.55 8.53 8.62 3kf8C1 ASN 55 HA 0.06 0.04 0.39 -0.75 4.76 4.49 3kf8C1 ASN 55 HB2 0.04 0.19 0.19 -0.04 2.88 3.26 3kf8C1 ASN 55 HB3 0.04 -0.09 0.10 -0.04 2.79 2.79 3kf8C1 ASN 55 HD21 0.01 0.43 0.08 -0.04 7.03 7.51 3kf8C1 ASN 55 HD22 0.01 0.35 0.00 -0.04 7.74 8.06 3kf8C1 ASN 56 H 0.06 0.26 -0.53 -0.55 8.53 7.77 3kf8C1 ASN 56 HA 0.05 0.10 0.75 -0.75 4.76 4.92 3kf8C1 ASN 56 HB2 0.05 0.10 0.08 -0.04 2.88 3.07 3kf8C1 ASN 56 HB3 0.04 -0.08 0.10 -0.04 2.79 2.81 3kf8C1 ASN 56 HD21 0.02 -0.03 0.03 -0.04 7.03 7.00 3kf8C1 ASN 56 HD22 0.03 0.44 0.08 -0.04 7.74 8.26 3kf8C1 SER 57 H 0.09 0.34 -0.40 -0.55 8.46 7.94 3kf8C1 SER 57 HA 0.10 0.09 0.55 -0.75 4.49 4.47 3kf8C1 SER 57 HB2 0.11 -0.11 0.11 -0.04 3.95 4.02 3kf8C1 SER 57 HB3 0.10 0.02 0.07 -0.04 3.93 4.08 3kf8C1 PRO 58 HA 0.03 0.07 0.40 -0.51 4.44 4.42 3kf8C1 PRO 58 HB2 -0.11 0.01 -0.14 -0.04 2.28 2.00 3kf8C1 PRO 58 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3kf8C1 PRO 58 HG2 -0.06 -0.09 -0.02 -0.04 2.03 1.82 3kf8C1 PRO 58 HG3 -0.04 0.06 0.02 -0.04 2.03 2.02 3kf8C1 PRO 58 HD2 0.09 0.22 0.29 -0.04 3.68 4.25 3kf8C1 PRO 58 HD3 0.09 0.16 0.25 -0.04 3.65 4.11 3kf8C1 ASN 59 H 0.01 0.18 0.09 -0.55 8.53 8.26 3kf8C1 ASN 59 HA 0.00 0.05 0.52 -0.75 4.76 4.57 3kf8C1 ASN 59 HB2 0.11 0.24 0.01 -0.04 2.88 3.20 3kf8C1 ASN 59 HB3 0.03 0.14 0.24 -0.04 2.79 3.16 3kf8C1 ASN 59 HD21 0.19 0.08 0.08 -0.04 7.03 7.33 3kf8C1 ASN 59 HD22 0.13 0.24 -0.01 -0.04 7.74 8.05 3kf8C1 LEU 60 H -1.29 0.26 0.18 -0.55 8.37 6.98 3kf8C1 LEU 60 HA -0.24 0.09 0.27 -0.75 4.35 3.72 3kf8C1 LEU 60 HB2 -0.90 0.02 0.06 -0.04 1.64 0.78 3kf8C1 LEU 60 HB3 -0.33 -0.08 0.04 -0.04 1.64 1.23 3kf8C1 LEU 60 HG -0.68 0.18 0.10 -0.04 1.64 1.19 3kf8C1 LEU 60 HD13 -0.11 0.01 -0.05 -0.04 0.93 0.74 3kf8C1 LEU 60 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.67 3kf8C1 TYR 61 H -0.14 0.13 -0.38 -0.55 8.29 7.35 3kf8C1 TYR 61 HA -0.04 0.15 0.47 -0.75 4.56 4.39 3kf8C1 TYR 61 HB2 -0.01 0.13 -0.09 -0.04 3.06 3.05 3kf8C1 TYR 61 HB3 -0.00 0.01 -0.06 -0.04 2.98 2.89 3kf8C1 TYR 61 HD2 0.05 -0.01 -0.38 -0.04 7.15 6.77 3kf8C1 TYR 61 HE2 0.09 0.08 -0.17 -0.04 6.85 6.81 3kf8C1 GLY 62 H -0.02 0.46 -0.22 -0.55 8.43 8.10 3kf8C1 GLY 62 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 3kf8C1 GLY 62 HA3 -0.04 0.15 0.30 -0.51 4.01 3.91 3kf8C1 ILE 63 H -0.13 0.14 -0.52 -0.55 8.25 7.19 3kf8C1 ILE 63 HA -0.25 0.24 0.96 -0.75 4.18 4.38 3kf8C1 ILE 63 HB -0.32 -0.02 0.04 -0.04 1.89 1.55 3kf8C1 ILE 63 HG12 -0.46 0.03 -0.13 -0.04 1.49 0.89 3kf8C1 ILE 63 HG13 -0.31 -0.04 -0.30 -0.04 1.21 0.52 3kf8C1 ILE 63 HG23 -0.93 -0.00 -0.19 -0.04 0.93 -0.24 3kf8C1 ILE 63 HD13 -1.10 0.00 -0.10 -0.04 0.88 -0.36 3kf8C1 TYR 64 H 0.01 0.56 0.15 -0.55 8.29 8.45 3kf8C1 TYR 64 HA -0.14 0.22 0.79 -0.75 4.56 4.68 3kf8C1 TYR 64 HB2 -0.22 0.06 -0.02 -0.04 3.06 2.84 3kf8C1 TYR 64 HB3 -0.19 -0.13 0.08 -0.04 2.98 2.70 3kf8C1 TYR 64 HD2 -0.16 -0.01 0.01 -0.04 7.15 6.95 3kf8C1 TYR 64 HE2 0.00 0.09 -0.08 -0.04 6.85 6.82 3kf8C1 ASN 65 H -0.02 0.35 -0.20 -0.55 8.53 8.11 3kf8C1 ASN 65 HA 0.11 0.23 0.38 -0.75 4.76 4.73 3kf8C1 ASN 65 HB2 -0.02 0.11 -0.20 -0.04 2.88 2.72 3kf8C1 ASN 65 HB3 -0.12 0.02 0.18 -0.04 2.79 2.82 3kf8C1 ASN 65 HD21 0.10 -0.01 0.04 -0.04 7.03 7.11 3kf8C1 ASN 65 HD22 0.06 0.11 0.03 -0.04 7.74 7.89 3kf8C1 TYR 66 H 0.15 0.18 0.22 -0.55 8.29 8.29 3kf8C1 TYR 66 HA 0.23 0.06 0.35 -0.75 4.56 4.45 3kf8C1 TYR 66 HB2 0.07 0.00 0.12 -0.04 3.06 3.21 3kf8C1 TYR 66 HB3 0.07 0.02 0.15 -0.04 2.98 3.19 3kf8C1 TYR 66 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.07 3kf8C1 TYR 66 HE2 0.05 0.01 -0.00 -0.04 6.85 6.87 3kf8C1 ILE 67 H -0.41 0.43 -0.29 -0.55 8.25 7.43 3kf8C1 ILE 67 HA 0.01 0.03 0.37 -0.75 4.18 3.84 3kf8C1 ILE 67 HB -0.09 0.12 0.03 -0.04 1.89 1.90 3kf8C1 ILE 67 HG12 -0.59 0.06 0.12 -0.04 1.49 1.04 3kf8C1 ILE 67 HG13 -0.16 -0.01 0.08 -0.04 1.21 1.08 3kf8C1 ILE 67 HG23 -0.11 -0.03 -0.01 -0.04 0.93 0.74 3kf8C1 ILE 67 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.68 3kf8C1 ALA 68 H -0.22 0.59 -0.55 -0.55 8.40 7.68 3kf8C1 ALA 68 HA -0.33 0.03 0.20 -0.75 4.34 3.48 3kf8C1 ALA 68 HB3 -1.20 0.03 -0.24 -0.04 1.41 -0.03 3kf8C1 ASP 69 H -0.12 0.54 -0.56 -0.55 8.40 7.70 3kf8C1 ASP 69 HA 0.05 0.02 0.39 -0.75 4.63 4.34 3kf8C1 ASP 69 HB2 -0.39 0.09 0.07 -0.04 2.71 2.44 3kf8C1 ASP 69 HB3 -0.18 -0.04 0.06 -0.04 2.70 2.50 3kf8C1 HIS 70 H -0.17 0.66 -0.29 -0.55 8.41 8.07 3kf8C1 HIS 70 HA 0.05 0.15 0.80 -0.75 4.63 4.88 3kf8C1 HIS 70 HB2 -0.06 0.08 0.07 -0.04 3.26 3.32 3kf8C1 HIS 70 HB3 0.01 -0.03 0.17 -0.04 3.20 3.30 3kf8C1 HIS 70 HD2 -0.01 0.00 0.09 -0.04 6.97 7.01 3kf8C1 HIS 70 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 3kf8C1 LEU 71 H -0.03 0.56 -0.32 -0.55 8.37 8.04 3kf8C1 LEU 71 HA 0.05 0.19 0.95 -0.75 4.35 4.79 3kf8C1 LEU 71 HB2 -0.16 0.03 0.06 -0.04 1.64 1.53 3kf8C1 LEU 71 HB3 -0.06 0.02 0.13 -0.04 1.64 1.70 3kf8C1 LEU 71 HG -0.16 0.01 -0.32 -0.04 1.64 1.13 3kf8C1 LEU 71 HD13 -0.52 -0.02 -0.14 -0.04 0.93 0.21 3kf8C1 LEU 71 HD23 -0.15 0.05 -0.12 -0.04 0.89 0.63 3kf8C1 ARG 72 H 0.08 0.20 -0.06 -0.55 8.46 8.13 3kf8C1 ARG 72 HA -0.13 0.10 0.49 -0.75 4.34 4.04 3kf8C1 ARG 72 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.89 3kf8C1 ARG 72 HB3 -0.91 0.01 0.22 -0.04 1.80 1.07 3kf8C1 ARG 72 HG2 0.03 0.10 0.12 -0.04 1.67 1.87 3kf8C1 ARG 72 HG3 0.01 -0.03 0.10 -0.04 1.67 1.71 3kf8C1 ARG 72 HD2 -0.16 0.18 0.23 -0.04 3.22 3.44 3kf8C1 ARG 72 HD3 0.12 -0.01 0.04 -0.04 3.22 3.33 3kf8C1 HIS 73 H 0.35 0.04 -0.49 -0.55 8.41 7.77 3kf8C1 HIS 73 HA -0.10 0.38 0.95 -0.75 4.63 5.10 3kf8C1 HIS 73 HB2 0.01 0.01 0.25 -0.04 3.26 3.50 3kf8C1 HIS 73 HB3 0.03 -0.08 0.06 -0.04 3.20 3.17 3kf8C1 HIS 73 HD2 0.02 -0.03 0.02 -0.04 6.97 6.94 3kf8C1 HIS 73 HE1 0.10 0.23 0.07 -0.04 7.75 8.11 3kf8C1 VAL 74 H -0.07 0.64 -0.20 -0.55 8.24 8.07 3kf8C1 VAL 74 HA -0.07 0.33 1.09 -0.75 4.13 4.73 3kf8C1 VAL 74 HB -0.01 0.00 0.08 -0.04 2.12 2.16 3kf8C1 VAL 74 HG13 0.16 -0.02 -0.15 -0.04 0.97 0.92 3kf8C1 VAL 74 HG23 -0.38 -0.04 -0.19 -0.04 0.95 0.29 3kf8C1 VAL 75 H 0.04 0.56 0.34 -0.55 8.24 8.63 3kf8C1 VAL 75 HA 0.16 0.20 0.88 -0.75 4.13 4.63 3kf8C1 VAL 75 HB 0.10 0.08 -0.04 -0.04 2.12 2.22 3kf8C1 VAL 75 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 3kf8C1 VAL 75 HG23 0.05 0.02 -0.07 -0.04 0.95 0.90 3kf8C1 LEU 76 H 0.11 0.22 0.04 -0.55 8.37 8.19 3kf8C1 LEU 76 HA 0.10 0.27 0.68 -0.75 4.35 4.64 3kf8C1 LEU 76 HB2 0.12 -0.03 0.07 -0.04 1.64 1.76 3kf8C1 LEU 76 HB3 0.24 0.13 -0.25 -0.04 1.64 1.73 3kf8C1 LEU 76 HG 0.09 -0.09 -0.24 -0.04 1.64 1.35 3kf8C1 LEU 76 HD13 0.33 -0.01 -0.09 -0.04 0.93 1.12 3kf8C1 LEU 76 HD23 0.01 0.05 -0.38 -0.04 0.89 0.53 3kf8C1 VAL 77 H 0.15 0.65 0.03 -0.55 8.24 8.53 3kf8C1 VAL 77 HA 0.14 0.15 0.67 -0.75 4.13 4.33 3kf8C1 VAL 77 HB 0.14 0.04 0.10 -0.04 2.12 2.35 3kf8C1 VAL 77 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.91 3kf8C1 VAL 77 HG23 0.09 0.02 -0.21 -0.04 0.95 0.82 3kf8C1 ASN 78 H 0.15 0.24 0.03 -0.55 8.53 8.41 3kf8C1 ASN 78 HA 0.14 0.02 0.31 -0.75 4.76 4.48 3kf8C1 ASN 78 HB2 0.17 -0.02 -0.03 -0.04 2.88 2.96 3kf8C1 ASN 78 HB3 0.32 -0.05 0.49 -0.04 2.79 3.51 3kf8C1 ASN 78 HD21 0.14 0.02 -0.10 -0.04 7.03 7.05 3kf8C1 ASN 78 HD22 0.22 0.84 0.09 -0.04 7.74 8.85 3kf8C1 ASN 79 H 0.31 0.22 0.34 -0.55 8.53 8.85 3kf8C1 ASN 79 HA 0.13 0.16 0.71 -0.75 4.76 5.00 3kf8C1 ASN 79 HB2 -0.01 0.03 0.05 -0.04 2.88 2.90 3kf8C1 ASN 79 HB3 -0.20 -0.08 0.13 -0.04 2.79 2.60 3kf8C1 ASN 79 HD21 -0.37 0.85 0.19 -0.04 7.03 7.66 3kf8C1 ASN 79 HD22 -0.18 -0.01 0.10 -0.04 7.74 7.61 3kf8C1 TYR 80 H 0.48 0.34 0.20 -0.55 8.29 8.76 3kf8C1 TYR 80 HA 0.02 0.13 0.73 -0.75 4.56 4.69 3kf8C1 TYR 80 HB2 0.03 0.03 0.15 -0.04 3.06 3.23 3kf8C1 TYR 80 HB3 -0.12 0.00 0.04 -0.04 2.98 2.87 3kf8C1 TYR 80 HD2 -0.10 -0.06 0.18 -0.04 7.15 7.13 3kf8C1 TYR 80 HE2 0.06 0.08 0.04 -0.04 6.85 7.00 3kf8C1 PRO 81 HA -0.08 0.15 0.53 -0.51 4.44 4.53 3kf8C1 PRO 81 HB2 -0.23 -0.02 -0.02 -0.04 2.28 1.96 3kf8C1 PRO 81 HB3 -1.31 0.02 0.07 -0.04 2.02 0.75 3kf8C1 PRO 81 HG2 -0.30 -0.00 0.18 -0.04 2.03 1.87 3kf8C1 PRO 81 HG3 -0.79 -0.01 0.17 -0.04 2.03 1.36 3kf8C1 PRO 81 HD2 -0.57 0.01 0.31 -0.04 3.68 3.40 3kf8C1 PRO 81 HD3 -0.24 0.25 0.27 -0.04 3.65 3.88 3kf8C1 VAL 82 H 0.07 0.49 0.34 -0.55 8.24 8.59 3kf8C1 VAL 82 HA 0.02 0.17 0.89 -0.75 4.13 4.46 3kf8C1 VAL 82 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 3kf8C1 VAL 82 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 3kf8C1 VAL 82 HG23 0.06 0.06 -0.25 -0.04 0.95 0.77 3kf8C1 ASN 83 H -0.22 0.04 0.25 -0.55 8.53 8.05 3kf8C1 ASN 83 HA -0.09 0.34 1.06 -0.75 4.76 5.31 3kf8C1 ASN 83 HB2 -0.11 0.05 0.19 -0.04 2.88 2.97 3kf8C1 ASN 83 HB3 -0.27 0.00 -0.07 -0.04 2.79 2.41 3kf8C1 ASN 83 HD21 -0.47 -0.00 0.01 -0.04 7.03 6.52 3kf8C1 ASN 83 HD22 -0.17 0.04 -0.00 -0.04 7.74 7.56 3kf8C1 GLN 84 H -0.15 0.10 0.18 -0.55 8.47 8.05 3kf8C1 GLN 84 HA -0.08 0.21 0.91 -0.75 4.36 4.65 3kf8C1 GLN 84 HB2 -0.12 0.04 -0.24 -0.04 2.15 1.79 3kf8C1 GLN 84 HB3 -0.08 -0.01 -0.18 -0.04 2.02 1.71 3kf8C1 GLN 84 HG2 -0.19 -0.13 -0.19 -0.04 2.40 1.85 3kf8C1 GLN 84 HG3 -0.11 0.05 -0.23 -0.04 2.39 2.06 3kf8C1 GLN 84 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 3kf8C1 GLN 84 HE22 -0.11 -0.07 -0.14 -0.04 7.69 7.33 3kf8C1 ILE 85 H -0.05 0.64 0.28 -0.55 8.25 8.58 3kf8C1 ILE 85 HA -0.07 0.24 1.14 -0.75 4.18 4.74 3kf8C1 ILE 85 HB -0.02 0.02 -0.11 -0.04 1.89 1.74 3kf8C1 ILE 85 HG12 -0.02 0.07 -0.20 -0.04 1.49 1.30 3kf8C1 ILE 85 HG13 -0.04 -0.14 -0.68 -0.04 1.21 0.31 3kf8C1 ILE 85 HG23 -0.02 -0.02 -0.35 -0.04 0.93 0.51 3kf8C1 ILE 85 HD13 -0.00 0.00 -0.24 -0.04 0.88 0.60 3kf8C1 ASN 86 H -0.09 0.56 0.28 -0.55 8.53 8.74 3kf8C1 ASN 86 HA -0.05 0.37 1.12 -0.75 4.76 5.44 3kf8C1 ASN 86 HB2 -0.09 -0.05 -0.18 -0.04 2.88 2.52 3kf8C1 ASN 86 HB3 -0.14 0.02 -0.36 -0.04 2.79 2.27 3kf8C1 ASN 86 HD21 -0.07 -0.06 -0.14 -0.04 7.03 6.72 3kf8C1 ASN 86 HD22 -0.07 -0.03 -0.14 -0.04 7.74 7.45 3kf8C1 ILE 87 H -0.02 0.58 0.30 -0.55 8.25 8.56 3kf8C1 ILE 87 HA 0.01 0.29 0.89 -0.75 4.18 4.61 3kf8C1 ILE 87 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 3kf8C1 ILE 87 HG12 -0.01 0.02 -0.21 -0.04 1.49 1.25 3kf8C1 ILE 87 HG13 -0.01 -0.06 -0.35 -0.04 1.21 0.74 3kf8C1 ILE 87 HG23 -0.00 0.01 -0.38 -0.04 0.93 0.52 3kf8C1 ILE 87 HD13 -0.01 -0.00 -0.24 -0.04 0.88 0.59 3kf8C1 PHE 88 H 0.05 0.31 0.24 -0.55 8.34 8.39 3kf8C1 PHE 88 HA -0.08 0.22 0.83 -0.75 4.62 4.84 3kf8C1 PHE 88 HB2 -0.13 0.08 0.19 -0.04 3.15 3.25 3kf8C1 PHE 88 HB3 -0.13 -0.03 -0.17 -0.04 3.06 2.69 3kf8C1 PHE 88 HD2 -0.17 0.01 -0.04 -0.04 7.28 7.04 3kf8C1 PHE 88 HE2 -0.28 -0.03 -0.06 -0.04 7.38 6.97 3kf8C1 PHE 88 HZ -1.66 0.04 0.03 -0.04 7.32 5.69 3kf8C1 GLY 89 H -0.17 0.50 0.35 -0.55 8.43 8.56 3kf8C1 GLY 89 HA2 -0.81 0.04 0.40 -0.51 4.01 3.13 3kf8C1 GLY 89 HA3 -0.37 0.07 0.39 -0.51 4.01 3.59 3kf8C1 LYS 90 H -0.03 0.46 0.34 -0.55 8.42 8.64 3kf8C1 LYS 90 HA -0.08 0.34 0.68 -0.75 4.32 4.51 3kf8C1 LYS 90 HB2 0.20 -0.06 0.09 -0.04 1.87 2.06 3kf8C1 LYS 90 HB3 -0.10 -0.03 -0.06 -0.04 1.79 1.55 3kf8C1 LYS 90 HG2 -0.06 0.30 -0.11 -0.04 1.46 1.55 3kf8C1 LYS 90 HG3 -0.03 -0.08 -0.06 -0.04 1.46 1.25 3kf8C1 LYS 90 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.50 3kf8C1 LYS 90 HD3 -0.08 -0.05 0.01 -0.04 1.68 1.52 3kf8C1 LYS 90 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.83 3kf8C1 LYS 90 HE3 -0.14 -0.06 -0.00 -0.04 2.99 2.75 3kf8C1 ILE 91 H -0.10 0.48 0.20 -0.55 8.25 8.27 3kf8C1 ILE 91 HA -0.03 0.13 0.70 -0.75 4.18 4.22 3kf8C1 ILE 91 HB -0.04 0.12 0.17 -0.04 1.89 2.10 3kf8C1 ILE 91 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 3kf8C1 ILE 91 HG13 -0.03 0.21 0.02 -0.04 1.21 1.36 3kf8C1 ILE 91 HG23 0.05 -0.04 -0.18 -0.04 0.93 0.72 3kf8C1 ILE 91 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.83 3kf8C1 VAL 92 H -0.01 0.68 0.41 -0.55 8.24 8.78 3kf8C1 VAL 92 HA -0.31 0.14 0.94 -0.75 4.13 4.14 3kf8C1 VAL 92 HB 0.19 -0.01 0.12 -0.04 2.12 2.39 3kf8C1 VAL 92 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 3kf8C1 VAL 92 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 3kf8C1 TYR 93 H 0.11 0.21 0.11 -0.55 8.29 8.18 3kf8C1 TYR 93 HA 0.09 0.08 0.44 -0.75 4.56 4.42 3kf8C1 TYR 93 HB2 0.05 0.22 -0.02 -0.04 3.06 3.28 3kf8C1 TYR 93 HB3 0.02 -0.10 -0.09 -0.04 2.98 2.78 3kf8C1 TYR 93 HD2 0.00 -0.02 -0.10 -0.04 7.15 7.00 3kf8C1 TYR 93 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.67 3kf8C1 GLU 94 H -0.70 0.30 0.19 -0.55 8.60 7.84 3kf8C1 GLU 94 HA -0.36 0.33 0.90 -0.75 4.29 4.41 3kf8C1 GLU 94 HB2 -0.13 0.02 0.02 -0.04 2.09 1.96 3kf8C1 GLU 94 HB3 -0.05 0.04 -0.11 -0.04 1.99 1.83 3kf8C1 GLU 94 HG2 -0.10 -0.02 -0.07 -0.04 2.34 2.10 3kf8C1 GLU 94 HG3 -0.30 0.02 -0.07 -0.04 2.34 1.95 3kf8C1 GLN 95 H -0.31 0.67 0.36 -0.55 8.47 8.65 3kf8C1 GLN 95 HA -0.49 0.12 0.80 -0.75 4.36 4.03 3kf8C1 GLN 95 HB2 -0.26 0.01 -0.17 -0.04 2.15 1.68 3kf8C1 GLN 95 HB3 -0.11 -0.06 0.03 -0.04 2.02 1.84 3kf8C1 GLN 95 HG2 -0.13 0.01 -0.06 -0.04 2.40 2.18 3kf8C1 GLN 95 HG3 -0.10 0.05 0.06 -0.04 2.39 2.36 3kf8C1 GLN 95 HE21 0.09 0.01 -0.06 -0.04 6.97 6.97 3kf8C1 GLN 95 HE22 0.25 -0.01 -0.09 -0.04 7.69 7.80 3kf8C1 TYR 96 H -0.33 0.22 0.13 -0.55 8.29 7.77 3kf8C1 TYR 96 HA -0.25 0.17 1.02 -0.75 4.56 4.74 3kf8C1 TYR 96 HB2 -0.12 0.02 0.17 -0.04 3.06 3.09 3kf8C1 TYR 96 HB3 -0.14 0.04 0.02 -0.04 2.98 2.85 3kf8C1 TYR 96 HD2 -0.19 0.12 -0.27 -0.04 7.15 6.77 3kf8C1 TYR 96 HE2 -0.18 0.05 -0.32 -0.04 6.85 6.35 3kf8C1 LYS 97 H -0.32 0.61 0.37 -0.55 8.42 8.53 3kf8C1 LYS 97 HA -0.18 0.19 0.99 -0.75 4.32 4.57 3kf8C1 LYS 97 HB2 -1.25 0.02 0.08 -0.04 1.87 0.68 3kf8C1 LYS 97 HB3 -0.46 -0.02 0.01 -0.04 1.79 1.28 3kf8C1 LYS 97 HG2 -0.14 0.06 -0.09 -0.04 1.46 1.25 3kf8C1 LYS 97 HG3 -0.20 -0.06 -0.28 -0.04 1.46 0.87 3kf8C1 LYS 97 HD2 0.02 -0.00 -0.09 -0.04 1.69 1.58 3kf8C1 LYS 97 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 3kf8C1 LYS 97 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.90 3kf8C1 LYS 97 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 3kf8C1 GLU 98 H -0.11 0.27 0.07 -0.55 8.60 8.28 3kf8C1 GLU 98 HA -0.08 0.04 0.82 -0.75 4.29 4.32 3kf8C1 GLU 98 HB2 -0.04 0.09 0.18 -0.04 2.09 2.28 3kf8C1 GLU 98 HB3 -0.05 -0.09 0.09 -0.04 1.99 1.90 3kf8C1 GLU 98 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.18 3kf8C1 GLU 98 HG3 -0.10 0.21 -0.43 -0.04 2.34 1.98 3kf8C1 LYS 99 H 0.04 0.33 -0.00 -0.55 8.42 8.24 3kf8C1 LYS 99 HA 0.04 0.20 0.72 -0.75 4.32 4.53 3kf8C1 LYS 99 HB2 0.13 0.04 0.08 -0.04 1.87 2.09 3kf8C1 LYS 99 HB3 0.10 0.04 0.17 -0.04 1.79 2.06 3kf8C1 LYS 99 HG2 0.06 0.04 -0.03 -0.04 1.46 1.50 3kf8C1 LYS 99 HG3 0.12 -0.08 -0.05 -0.04 1.46 1.41 3kf8C1 LYS 99 HD2 0.14 0.01 -0.01 -0.04 1.69 1.80 3kf8C1 LYS 99 HD3 0.09 0.03 0.01 -0.04 1.68 1.76 3kf8C1 LYS 99 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 3kf8C1 LYS 99 HE3 0.12 -0.03 -0.03 -0.04 2.99 3.01 3kf8C1 GLU 100 H -0.01 -0.09 -0.72 -0.55 8.60 7.23 3kf8C1 GLU 100 HA -0.17 0.13 0.33 -0.75 4.29 3.82 3kf8C1 GLU 100 HB2 -0.14 0.08 -0.05 -0.04 2.09 1.94 3kf8C1 GLU 100 HB3 -0.09 -0.38 0.09 -0.04 1.99 1.57 3kf8C1 GLU 100 HG2 -0.03 0.03 -0.10 -0.04 2.34 2.20 3kf8C1 GLU 100 HG3 -0.03 0.08 -0.21 -0.04 2.34 2.14 3kf8C1 PHE 101 H -0.67 0.41 0.11 -0.55 8.34 7.63 3kf8C1 PHE 101 HA 0.01 0.18 0.85 -0.75 4.62 4.90 3kf8C1 PHE 101 HB2 0.01 -0.00 0.01 -0.04 3.15 3.12 3kf8C1 PHE 101 HB3 0.01 0.09 -0.05 -0.04 3.06 3.06 3kf8C1 PHE 101 HD2 0.01 0.08 -0.26 -0.04 7.28 7.07 3kf8C1 PHE 101 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.32 3kf8C1 PHE 101 HZ 0.01 -0.02 0.02 -0.04 7.32 7.29 3kf8C1 ASN 102 H 0.16 0.16 0.07 -0.55 8.53 8.37 3kf8C1 ASN 102 HA 0.05 -0.02 0.30 -0.75 4.76 4.34 3kf8C1 ASN 102 HB2 0.07 0.01 0.14 -0.04 2.88 3.06 3kf8C1 ASN 102 HB3 0.10 0.01 0.18 -0.04 2.79 3.04 3kf8C1 ASN 102 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 3kf8C1 ASN 102 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 3kf8C1 GLY 103 H 0.00 0.08 0.11 -0.55 8.43 8.08 3kf8C1 GLY 103 HA2 0.04 -0.02 0.38 -0.51 4.01 3.90 3kf8C1 GLY 103 HA3 0.14 0.19 0.86 -0.51 4.01 4.69 3kf8C1 VAL 104 H -0.26 0.30 -0.05 -0.55 8.24 7.69 3kf8C1 VAL 104 HA -0.16 0.12 1.05 -0.75 4.13 4.39 3kf8C1 VAL 104 HB -0.25 -0.01 0.16 -0.04 2.12 1.97 3kf8C1 VAL 104 HG13 -0.10 0.05 -0.03 -0.04 0.97 0.85 3kf8C1 VAL 104 HG23 0.09 -0.00 -0.10 -0.04 0.95 0.90 3kf8C1 GLU 105 H -0.18 0.13 0.11 -0.55 8.60 8.11 3kf8C1 GLU 105 HA -0.26 -0.01 0.45 -0.75 4.29 3.71 3kf8C1 GLU 105 HB2 -0.09 0.06 0.11 -0.04 2.09 2.12 3kf8C1 GLU 105 HB3 -0.09 -0.22 0.17 -0.04 1.99 1.81 3kf8C1 GLU 105 HG2 -0.06 0.03 0.03 -0.04 2.34 2.30 3kf8C1 GLU 105 HG3 -0.09 -0.00 -0.01 -0.04 2.34 2.19 3kf8C1 GLU 106 H -0.08 0.01 0.10 -0.55 8.60 8.07 3kf8C1 GLU 106 HA -0.01 0.12 0.37 -0.75 4.29 4.02 3kf8C1 GLU 106 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 3kf8C1 GLU 106 HB3 -0.05 0.26 -0.07 -0.04 1.99 2.09 3kf8C1 GLU 106 HG2 -0.07 -0.12 -0.54 -0.04 2.34 1.57 3kf8C1 GLU 106 HG3 0.07 -0.26 -0.25 -0.04 2.34 1.86 3kf8C1 SER 107 H -0.02 0.12 0.17 -0.55 8.46 8.18 3kf8C1 SER 107 HA -0.04 0.14 0.97 -0.75 4.49 4.81 3kf8C1 SER 107 HB2 -0.07 0.16 0.11 -0.04 3.95 4.11 3kf8C1 SER 107 HB3 -0.05 -0.06 0.19 -0.04 3.93 3.96 3kf8C1 TYR 108 H -0.28 0.39 0.35 -0.55 8.29 8.19 3kf8C1 TYR 108 HA -0.04 -0.09 1.15 -0.75 4.56 4.83 3kf8C1 TYR 108 HB2 -0.02 0.13 0.07 -0.04 3.06 3.19 3kf8C1 TYR 108 HB3 -0.02 -0.02 -0.15 -0.04 2.98 2.75 3kf8C1 TYR 108 HD2 -0.01 0.11 -0.17 -0.04 7.15 7.04 3kf8C1 TYR 108 HE2 0.01 0.01 -0.08 -0.04 6.85 6.74 3kf8C1 VAL 109 H 0.10 0.92 0.43 -0.55 8.24 9.14 3kf8C1 VAL 109 HA -0.12 0.21 1.22 -0.75 4.13 4.69 3kf8C1 VAL 109 HB -0.20 0.00 -0.04 -0.04 2.12 1.84 3kf8C1 VAL 109 HG13 -0.53 0.00 -0.25 -0.04 0.97 0.15 3kf8C1 VAL 109 HG23 -0.52 -0.03 -0.16 -0.04 0.95 0.20 3kf8C1 ILE 110 H -0.06 0.62 0.39 -0.55 8.25 8.66 3kf8C1 ILE 110 HA 0.08 0.32 1.14 -0.75 4.18 4.97 3kf8C1 ILE 110 HB 0.01 -0.06 0.16 -0.04 1.89 1.96 3kf8C1 ILE 110 HG12 0.28 -0.08 -0.16 -0.04 1.49 1.48 3kf8C1 ILE 110 HG13 0.18 -0.01 -0.06 -0.04 1.21 1.28 3kf8C1 ILE 110 HG23 0.11 -0.00 -0.20 -0.04 0.93 0.80 3kf8C1 ILE 110 HD13 0.17 0.03 -0.03 -0.04 0.88 1.00 3kf8C1 LEU 111 H 0.04 0.81 0.41 -0.55 8.37 9.08 3kf8C1 LEU 111 HA -0.03 0.25 1.03 -0.75 4.35 4.85 3kf8C1 LEU 111 HB2 0.04 -0.03 -0.07 -0.04 1.64 1.54 3kf8C1 LEU 111 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 3kf8C1 LEU 111 HG -0.03 -0.06 -0.41 -0.04 1.64 1.10 3kf8C1 LEU 111 HD13 0.15 0.00 -0.18 -0.04 0.93 0.86 3kf8C1 LEU 111 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 3kf8C1 VAL 112 H 0.10 0.53 0.27 -0.55 8.24 8.59 3kf8C1 VAL 112 HA 0.06 0.35 0.92 -0.75 4.13 4.70 3kf8C1 VAL 112 HB 0.18 -0.07 0.04 -0.04 2.12 2.23 3kf8C1 VAL 112 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 3kf8C1 VAL 112 HG23 0.14 -0.00 -0.22 -0.04 0.95 0.83 3kf8C1 ILE 113 H -0.01 0.51 0.22 -0.55 8.25 8.41 3kf8C1 ILE 113 HA -0.05 0.26 1.20 -0.75 4.18 4.83 3kf8C1 ILE 113 HB -0.08 0.09 -0.31 -0.04 1.89 1.55 3kf8C1 ILE 113 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 3kf8C1 ILE 113 HG13 -0.09 0.00 -0.51 -0.04 1.21 0.56 3kf8C1 ILE 113 HG23 -0.01 -0.01 -0.31 -0.04 0.93 0.56 3kf8C1 ILE 113 HD13 -0.07 -0.01 -0.43 -0.04 0.88 0.33 3kf8C1 SER 114 H -0.12 0.54 0.32 -0.55 8.46 8.66 3kf8C1 SER 114 HA -0.20 0.38 1.31 -0.75 4.49 5.23 3kf8C1 SER 114 HB2 -0.35 -0.02 -0.09 -0.04 3.95 3.45 3kf8C1 SER 114 HB3 -0.63 -0.00 0.04 -0.04 3.93 3.30 3kf8C1 ASP 115 H -0.17 0.51 0.42 -0.55 8.40 8.61 3kf8C1 ASP 115 HA -0.12 0.18 0.77 -0.75 4.63 4.71 3kf8C1 ASP 115 HB2 0.04 0.04 0.30 -0.04 2.71 3.05 3kf8C1 ASP 115 HB3 0.26 -0.07 0.05 -0.04 2.70 2.90 3kf8C1 PHE 116 H -0.22 0.07 0.15 -0.55 8.34 7.79 3kf8C1 PHE 116 HA 0.05 -0.00 0.27 -0.75 4.62 4.19 3kf8C1 PHE 116 HB2 0.27 0.32 -0.01 -0.04 3.15 3.69 3kf8C1 PHE 116 HB3 0.08 -0.01 0.20 -0.04 3.06 3.29 3kf8C1 PHE 116 HD2 0.07 0.06 -0.23 -0.04 7.28 7.13 3kf8C1 PHE 116 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 3kf8C1 PHE 116 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 3kf8C1 ILE 117 H 0.11 0.05 -0.21 -0.55 8.25 7.65 3kf8C1 ILE 117 HA -0.04 0.19 0.97 -0.75 4.18 4.54 3kf8C1 ILE 117 HB 0.01 -0.07 0.04 -0.04 1.89 1.82 3kf8C1 ILE 117 HG12 -0.32 0.06 -0.09 -0.04 1.49 1.11 3kf8C1 ILE 117 HG13 -0.06 0.03 -0.53 -0.04 1.21 0.61 3kf8C1 ILE 117 HG23 -0.24 0.01 -0.09 -0.04 0.93 0.56 3kf8C1 ILE 117 HD13 -1.00 -0.00 -0.03 -0.04 0.88 -0.20 3kf8C1 GLY 118 H -0.04 0.15 0.05 -0.55 8.43 8.03 3kf8C1 GLY 118 HA2 -0.05 0.04 0.29 -0.51 4.01 3.79 3kf8C1 GLY 118 HA3 -0.04 0.17 0.57 -0.51 4.01 4.21 3kf8C1 ILE 119 H -0.02 0.17 0.08 -0.55 8.25 7.93 3kf8C1 ILE 119 HA -0.01 0.02 0.54 -0.75 4.18 3.98 3kf8C1 ILE 119 HB -0.00 0.06 0.11 -0.04 1.89 2.02 3kf8C1 ILE 119 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 3kf8C1 ILE 119 HG13 -0.01 -0.07 0.01 -0.04 1.21 1.10 3kf8C1 ILE 119 HG23 0.00 0.01 -0.13 -0.04 0.93 0.78 3kf8C1 ILE 119 HD13 -0.00 0.02 0.01 -0.04 0.88 0.86 3kf8C1 ASP 120 H -0.01 0.08 0.13 -0.55 8.40 8.05 3kf8C1 ASP 120 HA -0.02 -0.05 0.35 -0.75 4.63 4.16 3kf8C1 ASP 120 HB2 0.01 0.24 0.00 -0.04 2.71 2.92 3kf8C1 ASP 120 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 3kf8C1 SER 121 H -0.05 0.11 -0.09 -0.55 8.46 7.89 3kf8C1 SER 121 HA -0.00 0.20 0.58 -0.75 4.49 4.51 3kf8C1 SER 121 HB2 -0.02 -0.25 0.24 -0.04 3.95 3.88 3kf8C1 SER 121 HB3 -0.01 0.32 -0.27 -0.04 3.93 3.92 3kf8C1 LYS 122 H -0.05 0.20 -0.47 -0.55 8.42 7.55 3kf8C1 LYS 122 HA -0.10 0.29 0.95 -0.75 4.32 4.70 3kf8C1 LYS 122 HB2 -0.05 -0.01 -0.03 -0.04 1.87 1.74 3kf8C1 LYS 122 HB3 -0.05 0.03 -0.11 -0.04 1.79 1.61 3kf8C1 LYS 122 HG2 -0.19 0.03 -0.17 -0.04 1.46 1.09 3kf8C1 LYS 122 HG3 -0.14 -0.11 -0.20 -0.04 1.46 0.97 3kf8C1 LYS 122 HD2 -0.05 0.02 -0.14 -0.04 1.69 1.48 3kf8C1 LYS 122 HD3 -0.09 0.01 -0.10 -0.04 1.68 1.45 3kf8C1 LYS 122 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.79 3kf8C1 LYS 122 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 3kf8C1 ILE 123 H -0.03 0.45 0.22 -0.55 8.25 8.34 3kf8C1 ILE 123 HA 0.02 0.14 0.65 -0.75 4.18 4.24 3kf8C1 ILE 123 HB 0.01 0.05 -0.30 -0.04 1.89 1.61 3kf8C1 ILE 123 HG12 0.05 0.13 -0.11 -0.04 1.49 1.52 3kf8C1 ILE 123 HG13 0.04 0.02 0.05 -0.04 1.21 1.28 3kf8C1 ILE 123 HG23 0.00 0.01 -0.19 -0.04 0.93 0.70 3kf8C1 ILE 123 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.70 3kf8C1 ARG 124 H 0.05 0.24 0.18 -0.55 8.46 8.39 3kf8C1 ARG 124 HA 0.06 0.19 0.91 -0.75 4.34 4.75 3kf8C1 ARG 124 HB2 0.05 -0.05 0.12 -0.04 1.90 1.99 3kf8C1 ARG 124 HB3 0.09 0.14 0.22 -0.04 1.80 2.21 3kf8C1 ARG 124 HG2 0.09 0.05 -0.05 -0.04 1.67 1.71 3kf8C1 ARG 124 HG3 0.10 -0.03 -0.02 -0.04 1.67 1.68 3kf8C1 ARG 124 HD2 0.09 -0.02 -0.09 -0.04 3.22 3.16 3kf8C1 ARG 124 HD3 0.07 -0.04 -0.07 -0.04 3.22 3.14 3kf8C1 VAL 125 H 0.07 0.84 0.51 -0.55 8.24 9.10 3kf8C1 VAL 125 HA 0.06 0.18 0.98 -0.75 4.13 4.59 3kf8C1 VAL 125 HB 0.04 -0.00 -0.05 -0.04 2.12 2.06 3kf8C1 VAL 125 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.67 3kf8C1 VAL 125 HG23 0.02 0.01 -0.26 -0.04 0.95 0.68 3kf8C1 ARG 126 H 0.05 0.70 0.41 -0.55 8.46 9.07 3kf8C1 ARG 126 HA 0.08 0.33 1.20 -0.75 4.34 5.19 3kf8C1 ARG 126 HB2 0.06 -0.01 -0.08 -0.04 1.90 1.83 3kf8C1 ARG 126 HB3 0.03 0.03 0.08 -0.04 1.80 1.89 3kf8C1 ARG 126 HG2 -0.03 -0.05 -0.30 -0.04 1.67 1.25 3kf8C1 ARG 126 HG3 0.06 0.03 -0.00 -0.04 1.67 1.72 3kf8C1 ARG 126 HD2 -0.21 -0.00 -0.09 -0.04 3.22 2.87 3kf8C1 ARG 126 HD3 -0.12 0.01 -0.10 -0.04 3.22 2.97 3kf8C1 LEU 127 H 0.08 0.69 0.42 -0.55 8.37 9.01 3kf8C1 LEU 127 HA 0.03 0.18 0.67 -0.75 4.35 4.48 3kf8C1 LEU 127 HB2 0.06 -0.03 0.09 -0.04 1.64 1.72 3kf8C1 LEU 127 HB3 0.05 0.06 -0.17 -0.04 1.64 1.54 3kf8C1 LEU 127 HG 0.08 -0.02 -0.31 -0.04 1.64 1.35 3kf8C1 LEU 127 HD13 0.19 -0.01 -0.24 -0.04 0.93 0.83 3kf8C1 LEU 127 HD23 0.05 0.05 -0.19 -0.04 0.89 0.76 3kf8C1 SER 128 H 0.04 0.19 0.20 -0.55 8.46 8.35 3kf8C1 SER 128 HA 0.09 0.15 0.75 -0.75 4.49 4.73 3kf8C1 SER 128 HB2 0.03 0.06 0.18 -0.04 3.95 4.19 3kf8C1 SER 128 HB3 0.03 0.14 0.15 -0.04 3.93 4.20 3kf8C1 GLN 129 H 0.02 0.54 0.34 -0.55 8.47 8.82 3kf8C1 GLN 129 HA 0.01 0.08 0.34 -0.75 4.36 4.03 3kf8C1 GLN 129 HB2 -0.03 0.06 0.13 -0.04 2.15 2.27 3kf8C1 GLN 129 HB3 -0.04 0.02 -0.00 -0.04 2.02 1.96 3kf8C1 GLN 129 HG2 -0.21 -0.01 -0.10 -0.04 2.40 2.04 3kf8C1 GLN 129 HG3 -0.09 -0.01 -0.33 -0.04 2.39 1.92 3kf8C1 GLN 129 HE21 -0.09 0.02 -0.03 -0.04 6.97 6.83 3kf8C1 GLN 129 HE22 -0.09 -0.02 -0.03 -0.04 7.69 7.52 3kf8C1 GLU 130 H 0.03 0.09 -0.23 -0.55 8.60 7.95 3kf8C1 GLU 130 HA 0.02 0.11 0.44 -0.75 4.29 4.11 3kf8C1 GLU 130 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 3kf8C1 GLU 130 HB3 0.01 0.09 -0.00 -0.04 1.99 2.04 3kf8C1 GLU 130 HG2 -0.00 0.07 0.03 -0.04 2.34 2.39 3kf8C1 GLU 130 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 3kf8C1 GLN 131 H 0.05 0.06 -0.18 -0.55 8.47 7.85 3kf8C1 GLN 131 HA 0.02 0.09 0.38 -0.75 4.36 4.10 3kf8C1 GLN 131 HB2 0.07 0.08 0.14 -0.04 2.15 2.39 3kf8C1 GLN 131 HB3 0.05 0.04 -0.08 -0.04 2.02 1.99 3kf8C1 GLN 131 HG2 0.02 0.08 0.02 -0.04 2.40 2.48 3kf8C1 GLN 131 HG3 0.02 -0.09 0.07 -0.04 2.39 2.35 3kf8C1 GLN 131 HE21 0.01 0.31 -0.13 -0.04 6.97 7.13 3kf8C1 GLN 131 HE22 0.01 0.02 -0.15 -0.04 7.69 7.53 3kf8C1 PHE 132 H 0.19 0.37 -0.35 -0.55 8.34 7.99 3kf8C1 PHE 132 HA -0.02 0.02 0.28 -0.75 4.62 4.14 3kf8C1 PHE 132 HB2 -0.03 -0.00 -0.06 -0.04 3.15 3.01 3kf8C1 PHE 132 HB3 -0.07 0.16 0.11 -0.04 3.06 3.21 3kf8C1 PHE 132 HD2 -0.09 0.02 -0.17 -0.04 7.28 6.99 3kf8C1 PHE 132 HE2 -0.07 -0.01 -0.32 -0.04 7.38 6.94 3kf8C1 PHE 132 HZ 0.07 -0.06 -0.15 -0.04 7.32 7.14 3kf8C1 LYS 133 H 0.09 0.63 0.01 -0.55 8.42 8.60 3kf8C1 LYS 133 HA -0.12 0.21 0.45 -0.75 4.32 4.11 3kf8C1 LYS 133 HB2 -0.00 0.00 0.19 -0.04 1.87 2.02 3kf8C1 LYS 133 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 3kf8C1 LYS 133 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 3kf8C1 LYS 133 HG3 0.05 0.17 0.09 -0.04 1.46 1.73 3kf8C1 LYS 133 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 3kf8C1 LYS 133 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3kf8C1 LYS 133 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 3kf8C1 LYS 133 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.84 3kf8C1 GLU 134 H -0.01 0.66 -0.12 -0.55 8.60 8.58 3kf8C1 GLU 134 HA -0.03 -0.02 0.34 -0.75 4.29 3.83 3kf8C1 GLU 134 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 3kf8C1 GLU 134 HB3 -0.01 0.12 0.14 -0.04 1.99 2.20 3kf8C1 GLU 134 HG2 -0.02 0.04 -0.23 -0.04 2.34 2.09 3kf8C1 GLU 134 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 3kf8C1 VAL 135 H -0.08 0.33 -0.42 -0.55 8.24 7.53 3kf8C1 VAL 135 HA -0.03 0.15 0.73 -0.75 4.13 4.23 3kf8C1 VAL 135 HB -0.07 -0.12 0.11 -0.04 2.12 1.99 3kf8C1 VAL 135 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.86 3kf8C1 VAL 135 HG23 -0.13 0.02 -0.08 -0.04 0.95 0.72 3kf8C1 GLY 136 H -0.08 0.63 -0.29 -0.55 8.43 8.14 3kf8C1 GLY 136 HA2 -0.06 0.01 0.25 -0.51 4.01 3.70 3kf8C1 GLY 136 HA3 0.03 0.09 0.66 -0.51 4.01 4.28 3kf8C1 LEU 137 H -0.29 0.36 0.00 -0.55 8.37 7.90 3kf8C1 LEU 137 HA -0.20 0.11 0.78 -0.75 4.35 4.28 3kf8C1 LEU 137 HB2 -1.52 0.13 -0.02 -0.04 1.64 0.19 3kf8C1 LEU 137 HB3 -1.17 -0.07 -0.12 -0.04 1.64 0.25 3kf8C1 LEU 137 HG -0.32 0.03 -0.27 -0.04 1.64 1.04 3kf8C1 LEU 137 HD13 -0.29 -0.02 -0.13 -0.04 0.93 0.45 3kf8C1 LEU 137 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.57 3kf8C1 THR 138 H -0.07 0.17 0.11 -0.55 8.28 7.94 3kf8C1 THR 138 HA -0.04 0.14 0.58 -0.75 4.39 4.32 3kf8C1 THR 138 HB 0.03 -0.03 -0.14 -0.04 4.32 4.14 3kf8C1 THR 138 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 3kf8C1 LEU 139 H 0.00 0.21 0.06 -0.55 8.37 8.09 3kf8C1 LEU 139 HA -0.11 0.06 0.52 -0.75 4.35 4.07 3kf8C1 LEU 139 HB2 -0.10 0.03 0.19 -0.04 1.64 1.72 3kf8C1 LEU 139 HB3 -0.45 0.01 0.15 -0.04 1.64 1.31 3kf8C1 LEU 139 HG -0.03 0.07 -0.02 -0.04 1.64 1.62 3kf8C1 LEU 139 HD13 -0.15 -0.00 0.01 -0.04 0.93 0.74 3kf8C1 LEU 139 HD23 -0.89 -0.01 -0.07 -0.04 0.89 -0.12 3kf8C1 ASP 140 H 0.25 0.35 -0.13 -0.55 8.40 8.33 3kf8C1 ASP 140 HA 0.18 0.24 0.77 -0.75 4.63 5.06 3kf8C1 ASP 140 HB2 0.07 0.06 0.11 -0.04 2.71 2.91 3kf8C1 ASP 140 HB3 0.07 0.04 -0.24 -0.04 2.70 2.53 3kf8C1 LYS 141 H 0.37 0.10 0.03 -0.55 8.42 8.37 3kf8C1 LYS 141 HA 0.03 -0.02 0.31 -0.75 4.32 3.88 3kf8C1 LYS 141 HB2 0.01 0.22 0.03 -0.04 1.87 2.08 3kf8C1 LYS 141 HB3 -0.05 0.00 0.20 -0.04 1.79 1.90 3kf8C1 LYS 141 HG2 -0.06 -0.10 -0.30 -0.04 1.46 0.96 3kf8C1 LYS 141 HG3 -0.09 0.06 -0.10 -0.04 1.46 1.29 3kf8C1 LYS 141 HD2 -0.28 0.06 0.05 -0.04 1.69 1.47 3kf8C1 LYS 141 HD3 -0.70 -0.07 -0.05 -0.04 1.68 0.82 3kf8C1 LYS 141 HE2 -0.52 -0.02 -0.03 -0.04 2.99 2.38 3kf8C1 LYS 141 HE3 -0.22 0.03 0.01 -0.04 2.99 2.77 3kf8C1 LYS 142 H 0.14 0.02 -0.38 -0.55 8.42 7.64 3kf8C1 LYS 142 HA 0.09 0.26 0.97 -0.75 4.32 4.88 3kf8C1 LYS 142 HB2 0.07 -0.05 0.01 -0.04 1.87 1.86 3kf8C1 LYS 142 HB3 0.07 0.03 0.19 -0.04 1.79 2.04 3kf8C1 LYS 142 HG2 0.05 0.03 -0.04 -0.04 1.46 1.46 3kf8C1 LYS 142 HG3 0.06 0.31 -0.21 -0.04 1.46 1.58 3kf8C1 LYS 142 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 3kf8C1 LYS 142 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 3kf8C1 LYS 142 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 3kf8C1 LYS 142 HE3 0.04 0.06 0.01 -0.04 2.99 3.06 3kf8C1 ASN 143 H 0.14 0.04 -0.23 -0.55 8.53 7.94 3kf8C1 ASN 143 HA 0.08 0.32 0.85 -0.75 4.76 5.26 3kf8C1 ASN 143 HB2 0.18 -0.03 -0.04 -0.04 2.88 2.94 3kf8C1 ASN 143 HB3 0.08 0.04 0.10 -0.04 2.79 2.96 3kf8C1 ASN 143 HD21 0.26 0.43 0.05 -0.04 7.03 7.72 3kf8C1 ASN 143 HD22 0.36 -0.09 -0.02 -0.04 7.74 7.94 3kf8C1 TYR 144 H 0.21 0.06 -0.27 -0.55 8.29 7.73 3kf8C1 TYR 144 HA 0.06 0.18 0.38 -0.75 4.56 4.43 3kf8C1 TYR 144 HB2 0.05 -0.03 0.03 -0.04 3.06 3.07 3kf8C1 TYR 144 HB3 0.04 0.01 0.03 -0.04 2.98 3.02 3kf8C1 TYR 144 HD2 0.06 -0.03 -0.21 -0.04 7.15 6.94 3kf8C1 TYR 144 HE2 0.08 0.04 0.04 -0.04 6.85 6.96 3kf8C1 GLY 145 H -0.54 0.57 0.32 -0.55 8.43 8.23 3kf8C1 GLY 145 HA2 -0.22 -0.04 0.37 -0.51 4.01 3.62 3kf8C1 GLY 145 HA3 -0.01 0.10 0.59 -0.51 4.01 4.18 3kf8C1 LYS 146 H -0.04 0.46 -0.36 -0.55 8.42 7.93 3kf8C1 LYS 146 HA -0.05 0.07 0.32 -0.75 4.32 3.90 3kf8C1 LYS 146 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 3kf8C1 LYS 146 HB3 -0.13 0.01 -0.03 -0.04 1.79 1.59 3kf8C1 LYS 146 HG2 -0.01 0.08 -0.02 -0.04 1.46 1.47 3kf8C1 LYS 146 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 3kf8C1 LYS 146 HD2 -0.02 -0.11 0.04 -0.04 1.69 1.56 3kf8C1 LYS 146 HD3 -0.15 -0.03 0.01 -0.04 1.68 1.48 3kf8C1 LYS 146 HE2 0.19 -0.02 0.06 -0.04 2.99 3.18 3kf8C1 LYS 146 HE3 0.12 0.19 0.18 -0.04 2.99 3.43 3kf8C1 ILE 147 H -0.11 0.41 0.25 -0.55 8.25 8.24 3kf8C1 ILE 147 HA -0.07 0.23 0.80 -0.75 4.18 4.38 3kf8C1 ILE 147 HB -0.14 -0.10 0.11 -0.04 1.89 1.71 3kf8C1 ILE 147 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 3kf8C1 ILE 147 HG13 -0.06 0.09 0.06 -0.04 1.21 1.26 3kf8C1 ILE 147 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 3kf8C1 ILE 147 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 3kf8C1 VAL 148 H -0.06 0.61 0.40 -0.55 8.24 8.65 3kf8C1 VAL 148 HA -0.11 0.07 1.17 -0.75 4.13 4.52 3kf8C1 VAL 148 HB -0.05 0.04 0.05 -0.04 2.12 2.11 3kf8C1 VAL 148 HG13 -0.09 -0.01 -0.31 -0.04 0.97 0.52 3kf8C1 VAL 148 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 3kf8C1 GLU 149 H -0.05 0.59 0.40 -0.55 8.60 8.99 3kf8C1 GLU 149 HA 0.05 0.22 1.10 -0.75 4.29 4.91 3kf8C1 GLU 149 HB2 -0.04 -0.05 -0.04 -0.04 2.09 1.91 3kf8C1 GLU 149 HB3 -0.05 -0.06 0.09 -0.04 1.99 1.93 3kf8C1 GLU 149 HG2 -0.04 0.02 -0.18 -0.04 2.34 2.11 3kf8C1 GLU 149 HG3 -0.00 0.11 0.01 -0.04 2.34 2.42 3kf8C1 LEU 150 H 0.00 0.86 0.37 -0.55 8.37 9.05 3kf8C1 LEU 150 HA -0.02 0.34 1.23 -0.75 4.35 5.15 3kf8C1 LEU 150 HB2 -0.01 -0.06 -0.12 -0.04 1.64 1.42 3kf8C1 LEU 150 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 3kf8C1 LEU 150 HG -0.01 -0.07 -0.44 -0.04 1.64 1.09 3kf8C1 LEU 150 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 3kf8C1 LEU 150 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 3kf8C1 GLU 151 H -0.02 0.53 0.43 -0.55 8.60 9.00 3kf8C1 GLU 151 HA -0.03 0.47 1.06 -0.75 4.29 5.03 3kf8C1 GLU 151 HB2 -0.03 -0.10 0.06 -0.04 2.09 1.98 3kf8C1 GLU 151 HB3 -0.04 0.03 0.06 -0.04 1.99 1.99 3kf8C1 GLU 151 HG2 -0.05 0.11 -0.22 -0.04 2.34 2.14 3kf8C1 GLU 151 HG3 -0.04 -0.04 -0.29 -0.04 2.34 1.93 3kf8C1 GLY 152 H -0.03 0.60 0.38 -0.55 8.43 8.84 3kf8C1 GLY 152 HA2 -0.02 -0.03 0.45 -0.51 4.01 3.90 3kf8C1 GLY 152 HA3 -0.01 0.18 0.60 -0.51 4.01 4.28 3kf8C1 GLU 153 H -0.01 0.33 0.33 -0.55 8.60 8.71 3kf8C1 GLU 153 HA -0.02 0.32 0.97 -0.75 4.29 4.81 3kf8C1 GLU 153 HB2 0.01 -0.07 0.12 -0.04 2.09 2.10 3kf8C1 GLU 153 HB3 0.02 0.11 0.22 -0.04 1.99 2.30 3kf8C1 GLU 153 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 3kf8C1 GLU 153 HG3 -0.01 -0.08 0.06 -0.04 2.34 2.26 3kf8C1 ILE 154 H 0.01 0.37 0.27 -0.55 8.25 8.36 3kf8C1 ILE 154 HA 0.02 0.18 1.18 -0.75 4.18 4.81 3kf8C1 ILE 154 HB -0.00 -0.06 -0.23 -0.04 1.89 1.56 3kf8C1 ILE 154 HG12 -0.06 0.07 -0.32 -0.04 1.49 1.14 3kf8C1 ILE 154 HG13 0.01 -0.03 -0.18 -0.04 1.21 0.97 3kf8C1 ILE 154 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 3kf8C1 ILE 154 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.61 3kf8C1 TYR 155 H 0.02 0.54 0.33 -0.55 8.29 8.63 3kf8C1 TYR 155 HA -0.21 0.29 0.98 -0.75 4.56 4.87 3kf8C1 TYR 155 HB2 -0.22 -0.03 -0.05 -0.04 3.06 2.72 3kf8C1 TYR 155 HB3 -0.41 -0.05 0.10 -0.04 2.98 2.57 3kf8C1 TYR 155 HD2 -1.40 -0.03 -0.17 -0.04 7.15 5.51 3kf8C1 TYR 155 HE2 -1.38 -0.05 -0.11 -0.04 6.85 5.28 3kf8C1 ASN 156 H -1.13 0.71 0.35 -0.55 8.53 7.92 3kf8C1 ASN 156 HA -0.42 0.22 1.14 -0.75 4.76 4.95 3kf8C1 ASN 156 HB2 -1.23 0.02 0.19 -0.04 2.88 1.82 3kf8C1 ASN 156 HB3 -1.36 -0.06 -0.02 -0.04 2.79 1.31 3kf8C1 ASN 156 HD21 -0.10 -0.07 -0.44 -0.04 7.03 6.38 3kf8C1 ASN 156 HD22 -0.26 0.16 -0.24 -0.04 7.74 7.36 3kf8C1 TRP 157 H 0.15 0.71 0.20 -0.55 7.97 8.49 3kf8C1 TRP 157 HA -0.04 0.14 0.69 -0.75 4.62 4.66 3kf8C1 TRP 157 HB2 -0.00 -0.02 0.25 -0.04 3.23 3.41 3kf8C1 TRP 157 HB3 0.04 -0.03 0.19 -0.04 3.23 3.39 3kf8C1 TRP 157 HD1 0.13 -0.00 -0.01 -0.04 7.22 7.30 3kf8C1 TRP 157 HE1 0.10 -0.02 -0.06 -0.04 10.20 10.18 3kf8C1 TRP 157 HE3 0.04 0.29 -0.39 -0.04 7.59 7.48 3kf8C1 TRP 157 HZ2 -0.05 -0.02 -0.10 -0.04 7.44 7.24 3kf8C1 TRP 157 HZ3 0.10 -0.03 -0.38 -0.04 7.13 6.77 3kf8C1 TRP 157 HH2 0.05 -0.02 -0.14 -0.04 7.19 7.03 3kf8C1 TYR 158 H -0.20 0.39 -0.34 -0.55 8.29 7.59 3kf8C1 TYR 158 HA 0.14 0.06 0.36 -0.75 4.56 4.37 3kf8C1 TYR 158 HB2 0.18 0.03 0.03 -0.04 3.06 3.26 3kf8C1 TYR 158 HB3 0.29 -0.11 -0.10 -0.04 2.98 3.02 3kf8C1 TYR 158 HD2 -0.05 0.02 -0.00 -0.04 7.15 7.08 3kf8C1 TYR 158 HE2 -0.06 0.27 -0.00 -0.04 6.85 7.02 3kf8C1 ASP 159 H 0.27 0.25 0.12 -0.55 8.40 8.49 3kf8C1 ASP 159 HA 0.08 0.10 0.64 -0.75 4.63 4.70 3kf8C1 ASP 159 HB2 0.11 0.14 0.09 -0.04 2.71 3.01 3kf8C1 ASP 159 HB3 0.09 0.22 0.12 -0.04 2.70 3.09 3kf8C1 SER 160 H -0.25 0.22 0.11 -0.55 8.46 8.00 3kf8C1 SER 160 HA -0.72 0.13 0.40 -0.75 4.49 3.54 3kf8C1 SER 160 HB2 -0.59 0.01 0.05 -0.04 3.95 3.38 3kf8C1 SER 160 HB3 -1.42 0.05 -0.00 -0.04 3.93 2.51 3kf8C1 ILE 161 H -0.08 -0.04 -0.30 -0.55 8.25 7.27 3kf8C1 ILE 161 HA -0.05 0.25 0.85 -0.75 4.18 4.48 3kf8C1 ILE 161 HB -0.02 -0.04 0.04 -0.04 1.89 1.82 3kf8C1 ILE 161 HG12 -0.03 0.06 -0.04 -0.04 1.49 1.44 3kf8C1 ILE 161 HG13 -0.07 -0.08 -0.24 -0.04 1.21 0.78 3kf8C1 ILE 161 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 3kf8C1 ILE 161 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 3kf8C1 ASN 162 H -0.00 0.05 -0.16 -0.55 8.53 7.86 3kf8C1 ASN 162 HA 0.01 0.18 0.76 -0.75 4.76 4.96 3kf8C1 ASN 162 HB2 0.03 0.02 0.23 -0.04 2.88 3.12 3kf8C1 ASN 162 HB3 0.02 0.02 0.13 -0.04 2.79 2.91 3kf8C1 ASN 162 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 3kf8C1 ASN 162 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 3kf8C1 VAL 163 H 0.02 0.32 -0.31 -0.55 8.24 7.72 3kf8C1 VAL 163 HA 0.07 0.18 0.26 -0.75 4.13 3.89 3kf8C1 VAL 163 HB 0.02 0.00 -0.00 -0.04 2.12 2.10 3kf8C1 VAL 163 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 3kf8C1 VAL 163 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.74 3kf8C1 SER 164 H 0.03 -0.00 -0.37 -0.55 8.46 7.57 3kf8C1 SER 164 HA 0.03 0.24 0.92 -0.75 4.49 4.92 3kf8C1 SER 164 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 3kf8C1 SER 164 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 3kf8C1 LYS 165 H 0.05 0.32 -0.09 -0.55 8.42 8.15 3kf8C1 LYS 165 HA 0.04 0.02 0.55 -0.75 4.32 4.18 3kf8C1 LYS 165 HB2 0.04 -0.12 0.12 -0.04 1.87 1.87 3kf8C1 LYS 165 HB3 0.06 0.07 0.16 -0.04 1.79 2.04 3kf8C1 LYS 165 HG2 0.06 0.30 -0.15 -0.04 1.46 1.64 3kf8C1 LYS 165 HG3 0.04 -0.06 0.08 -0.04 1.46 1.47 3kf8C1 LYS 165 HD2 0.03 -0.07 0.04 -0.04 1.69 1.64 3kf8C1 LYS 165 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 3kf8C1 LYS 165 HE2 0.03 0.09 0.01 -0.04 2.99 3.07 3kf8C1 LYS 165 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 3kf8C1 LYS 166 H 0.05 0.03 0.19 -0.55 8.42 8.14 3kf8C1 LYS 166 HA 0.10 0.17 0.45 -0.75 4.32 4.28 3kf8C1 LYS 166 HB2 0.04 -0.13 0.19 -0.04 1.87 1.93 3kf8C1 LYS 166 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 3kf8C1 LYS 166 HG2 0.04 -0.11 0.05 -0.04 1.46 1.41 3kf8C1 LYS 166 HG3 0.06 0.24 0.11 -0.04 1.46 1.84 3kf8C1 LYS 166 HD2 0.07 0.03 -0.01 -0.04 1.69 1.74 3kf8C1 LYS 166 HD3 0.05 -0.11 0.04 -0.04 1.68 1.62 3kf8C1 LYS 166 HE2 0.06 0.27 0.06 -0.04 2.99 3.34 3kf8C1 LYS 166 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.91 3kf8C1 PRO 167 HA 0.13 0.11 0.62 -0.51 4.44 4.80 3kf8C1 PRO 167 HB2 -0.01 -0.00 -0.20 -0.04 2.28 2.02 3kf8C1 PRO 167 HB3 0.19 -0.10 -0.17 -0.04 2.02 1.91 3kf8C1 PRO 167 HG2 0.05 0.03 -0.11 -0.04 2.03 1.97 3kf8C1 PRO 167 HG3 0.13 0.05 -0.06 -0.04 2.03 2.11 3kf8C1 PRO 167 HD2 0.13 0.22 0.19 -0.04 3.68 4.18 3kf8C1 PRO 167 HD3 0.24 0.11 0.15 -0.04 3.65 4.11 3kf8C1 ASP 168 H 0.19 0.14 0.19 -0.55 8.40 8.37 3kf8C1 ASP 168 HA 0.08 0.10 0.62 -0.75 4.63 4.68 3kf8C1 ASP 168 HB2 -0.04 0.02 0.11 -0.04 2.71 2.75 3kf8C1 ASP 168 HB3 0.05 -0.04 0.13 -0.04 2.70 2.79 3kf8C1 ARG 169 H 0.15 0.18 0.22 -0.55 8.46 8.46 3kf8C1 ARG 169 HA 0.32 0.29 1.01 -0.75 4.34 5.21 3kf8C1 ARG 169 HB2 0.08 -0.08 -0.05 -0.04 1.90 1.82 3kf8C1 ARG 169 HB3 0.04 0.04 0.01 -0.04 1.80 1.85 3kf8C1 ARG 169 HG2 -0.02 0.02 -0.38 -0.04 1.67 1.25 3kf8C1 ARG 169 HG3 0.07 0.07 -0.47 -0.04 1.67 1.30 3kf8C1 ARG 169 HD2 0.04 -0.09 -0.17 -0.04 3.22 2.96 3kf8C1 ARG 169 HD3 0.00 0.00 -0.19 -0.04 3.22 3.00 3kf8C1 GLU 170 H 0.17 0.53 0.28 -0.55 8.60 9.03 3kf8C1 GLU 170 HA 0.16 0.27 0.73 -0.75 4.29 4.69 3kf8C1 GLU 170 HB2 0.43 0.01 -0.27 -0.04 2.09 2.23 3kf8C1 GLU 170 HB3 0.38 -0.03 -0.04 -0.04 1.99 2.26 3kf8C1 GLU 170 HG2 0.13 0.04 -0.37 -0.04 2.34 2.11 3kf8C1 GLU 170 HG3 0.14 -0.01 -0.25 -0.04 2.34 2.18 3kf8C1 LEU 171 H 0.08 0.61 0.32 -0.55 8.37 8.83 3kf8C1 LEU 171 HA 0.04 0.25 0.87 -0.75 4.35 4.75 3kf8C1 LEU 171 HB2 0.03 0.01 -0.07 -0.04 1.64 1.57 3kf8C1 LEU 171 HB3 0.03 -0.08 0.10 -0.04 1.64 1.66 3kf8C1 LEU 171 HG 0.01 -0.01 -0.52 -0.04 1.64 1.08 3kf8C1 LEU 171 HD13 0.00 0.09 -0.38 -0.04 0.93 0.60 3kf8C1 LEU 171 HD23 0.01 -0.03 -0.31 -0.04 0.89 0.52 3kf8C1 LYS 172 H 0.02 0.73 0.29 -0.55 8.42 8.92 3kf8C1 LYS 172 HA 0.01 0.08 0.76 -0.75 4.32 4.41 3kf8C1 LYS 172 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 3kf8C1 LYS 172 HB3 0.00 -0.06 0.22 -0.04 1.79 1.91 3kf8C1 LYS 172 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 3kf8C1 LYS 172 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.29 3kf8C1 LYS 172 HD2 -0.02 0.08 0.02 -0.04 1.69 1.73 3kf8C1 LYS 172 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.54 3kf8C1 LYS 172 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.86 3kf8C1 LYS 172 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.92 3kf8C1 VAL 173 H 0.02 0.64 0.33 -0.55 8.24 8.68 3kf8C1 VAL 173 HA 0.00 0.13 0.57 -0.75 4.13 4.08 3kf8C1 VAL 173 HB 0.03 -0.03 0.13 -0.04 2.12 2.20 3kf8C1 VAL 173 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 3kf8C1 VAL 173 HG23 0.03 0.01 -0.10 -0.04 0.95 0.84 3kf8C1 SER 174 H -0.01 0.62 0.55 -0.55 8.46 9.09 3kf8C1 SER 174 HA -0.00 0.13 0.91 -0.75 4.49 4.77 3kf8C1 SER 174 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 3kf8C1 SER 174 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 3kf8C1 LYS 175 H -0.01 0.29 0.28 -0.55 8.42 8.43 3kf8C1 LYS 175 HA -0.01 0.10 0.62 -0.75 4.32 4.28 3kf8C1 LYS 175 HB2 -0.02 0.11 -0.16 -0.04 1.87 1.75 3kf8C1 LYS 175 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.68 3kf8C1 LYS 175 HG2 -0.02 0.02 -0.31 -0.04 1.46 1.10 3kf8C1 LYS 175 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 3kf8C1 LYS 175 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 3kf8C1 LYS 175 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.47 3kf8C1 LYS 175 HE2 -0.03 -0.01 -0.15 -0.04 2.99 2.75 3kf8C1 LYS 175 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 3kf8C1 ILE 176 H -0.01 0.26 0.16 -0.55 8.25 8.11 3kf8C1 ILE 176 HA -0.02 0.33 1.05 -0.75 4.18 4.79 3kf8C1 ILE 176 HB 0.02 -0.03 -0.13 -0.04 1.89 1.71 3kf8C1 ILE 176 HG12 -0.04 -0.01 -0.42 -0.04 1.49 0.99 3kf8C1 ILE 176 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.15 3kf8C1 ILE 176 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 3kf8C1 ILE 176 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 3kf8C1 THR 177 H -0.05 0.51 0.34 -0.55 8.28 8.54 3kf8C1 THR 177 HA -0.06 0.19 0.87 -0.75 4.39 4.63 3kf8C1 THR 177 HB -0.07 -0.07 0.02 -0.04 4.32 4.16 3kf8C1 THR 177 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.04 3kf8C1 VAL 178 H -0.11 0.25 0.12 -0.55 8.24 7.94 3kf8C1 VAL 178 HA -0.21 0.16 0.92 -0.75 4.13 4.25 3kf8C1 VAL 178 HB -0.26 0.04 0.19 -0.04 2.12 2.05 3kf8C1 VAL 178 HG13 -0.92 -0.02 -0.24 -0.04 0.97 -0.25 3kf8C1 VAL 178 HG23 -0.25 0.02 -0.10 -0.04 0.95 0.58 3kf8C1 LEU 179 H -0.21 0.35 0.19 -0.55 8.37 8.15 3kf8C1 LEU 179 HA -0.37 0.08 0.46 -0.75 4.35 3.77 3kf8C1 LEU 179 HB2 -0.29 0.01 -0.11 -0.04 1.64 1.21 3kf8C1 LEU 179 HB3 -0.50 -0.04 0.04 -0.04 1.64 1.09 3kf8C1 LEU 179 HG -0.13 -0.02 -0.21 -0.04 1.64 1.25 3kf8C1 LEU 179 HD13 -0.11 -0.00 -0.15 -0.04 0.93 0.63 3kf8C1 LEU 179 HD23 -0.15 -0.00 -0.15 -0.04 0.89 0.55 3kf8C1 SER 180 H -0.31 0.34 -0.16 -0.55 8.46 7.78 3kf8C1 SER 180 HA -0.20 0.04 0.45 -0.75 4.49 4.03 3kf8C1 SER 180 HB2 -0.45 0.20 0.08 -0.04 3.95 3.73 3kf8C1 SER 180 HB3 -0.16 -0.04 0.03 -0.04 3.93 3.72 3kf8C1 HIS 181 H 0.11 0.19 0.12 -0.55 8.41 8.30 3kf8C1 HIS 181 HA -0.05 0.13 0.58 -0.75 4.63 4.53 3kf8C1 HIS 181 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.25 3kf8C1 HIS 181 HB3 -0.03 0.03 0.13 -0.04 3.20 3.29 3kf8C1 HIS 181 HD2 -0.08 -0.03 0.01 -0.04 6.97 6.83 3kf8C1 HIS 181 HE1 -0.11 0.10 -0.01 -0.04 7.75 7.68 3kf8C1 ARG 182 H 0.06 0.00 -0.22 -0.55 8.46 7.75 3kf8C1 ARG 182 HA 0.06 0.28 0.85 -0.75 4.34 4.78 3kf8C1 ARG 182 HB2 0.10 -0.05 0.05 -0.04 1.90 1.96 3kf8C1 ARG 182 HB3 0.07 -0.00 0.02 -0.04 1.80 1.86 3kf8C1 ARG 182 HG2 0.07 0.10 -0.09 -0.04 1.67 1.71 3kf8C1 ARG 182 HG3 0.09 -0.09 -0.02 -0.04 1.67 1.61 3kf8C1 ARG 182 HD2 0.07 0.03 -0.01 -0.04 3.22 3.27 3kf8C1 ARG 182 HD3 0.10 -0.02 -0.01 -0.04 3.22 3.25 3kf8C1 PRO 183 HA 0.01 0.35 0.35 -0.51 4.44 4.63 3kf8C1 PRO 183 HB2 0.05 -0.04 0.04 -0.04 2.28 2.29 3kf8C1 PRO 183 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 3kf8C1 PRO 183 HG2 0.08 0.06 0.06 -0.04 2.03 2.19 3kf8C1 PRO 183 HG3 0.05 0.09 -0.11 -0.04 2.03 2.02 3kf8C1 PRO 183 HD2 0.06 0.04 0.20 -0.04 3.68 3.93 3kf8C1 PRO 183 HD3 0.05 0.37 0.18 -0.04 3.65 4.21 3kf8C1 ASP 184 H 0.06 0.09 -0.31 -0.55 8.40 7.70 3kf8C1 ASP 184 HA 0.06 0.13 0.41 -0.75 4.63 4.47 3kf8C1 ASP 184 HB2 0.08 -0.01 0.19 -0.04 2.71 2.92 3kf8C1 ASP 184 HB3 0.06 0.04 0.08 -0.04 2.70 2.84 3kf8C1 GLY 185 H 0.08 0.47 -0.70 -0.55 8.43 7.73 3kf8C1 GLY 185 HA2 0.23 0.05 0.51 -0.51 4.01 4.29 3kf8C1 GLY 185 HA3 0.20 0.07 0.38 -0.51 4.01 4.15 3kf8C1 LEU 186 H 0.14 0.61 -0.26 -0.55 8.37 8.31 3kf8C1 LEU 186 HA 0.00 0.08 0.33 -0.75 4.35 4.01 3kf8C1 LEU 186 HB2 0.12 0.06 0.07 -0.04 1.64 1.85 3kf8C1 LEU 186 HB3 0.20 0.02 0.09 -0.04 1.64 1.91 3kf8C1 LEU 186 HG 0.54 -0.03 -0.12 -0.04 1.64 1.98 3kf8C1 LEU 186 HD13 0.03 -0.00 0.06 -0.04 0.93 0.97 3kf8C1 LEU 186 HD23 0.30 0.01 -0.00 -0.04 0.89 1.16 3kf8C1 HIS 187 H 0.26 0.14 -0.22 -0.55 8.41 8.04 3kf8C1 HIS 187 HA 0.18 0.10 0.47 -0.75 4.63 4.63 3kf8C1 HIS 187 HB2 -0.15 0.04 0.04 -0.04 3.26 3.15 3kf8C1 HIS 187 HB3 -0.06 0.03 0.08 -0.04 3.20 3.21 3kf8C1 HIS 187 HD2 -0.70 0.03 -0.09 -0.04 6.97 6.17 3kf8C1 HIS 187 HE1 -0.02 0.02 0.03 -0.04 7.75 7.74 3kf8C1 PHE 188 H -0.65 0.29 -0.16 -0.55 8.34 7.26 3kf8C1 PHE 188 HA -0.21 0.08 0.48 -0.75 4.62 4.21 3kf8C1 PHE 188 HB2 -0.29 0.16 0.11 -0.04 3.15 3.08 3kf8C1 PHE 188 HB3 -0.24 -0.02 -0.00 -0.04 3.06 2.76 3kf8C1 PHE 188 HD2 -0.27 -0.02 0.09 -0.04 7.28 7.03 3kf8C1 PHE 188 HE2 0.00 -0.05 0.07 -0.04 7.38 7.36 3kf8C1 PHE 188 HZ 0.09 -0.03 0.06 -0.04 7.32 7.40 3kf8C1 GLU 189 H -0.15 0.29 -0.24 -0.55 8.60 7.95 3kf8C1 GLU 189 HA -0.59 0.03 0.37 -0.75 4.29 3.35 3kf8C1 GLU 189 HB2 -0.57 0.17 0.12 -0.04 2.09 1.77 3kf8C1 GLU 189 HB3 -1.50 -0.00 0.04 -0.04 1.99 0.49 3kf8C1 GLU 189 HG2 -0.10 -0.05 -0.02 -0.04 2.34 2.13 3kf8C1 GLU 189 HG3 -0.15 0.11 -0.01 -0.04 2.34 2.26 3kf8C1 PHE 190 H 0.02 0.35 -0.25 -0.55 8.34 7.91 3kf8C1 PHE 190 HA 0.42 0.04 0.47 -0.75 4.62 4.79 3kf8C1 PHE 190 HB2 0.07 0.09 0.16 -0.04 3.15 3.43 3kf8C1 PHE 190 HB3 0.13 -0.01 -0.00 -0.04 3.06 3.13 3kf8C1 PHE 190 HD2 0.22 0.03 -0.00 -0.04 7.28 7.49 3kf8C1 PHE 190 HE2 0.17 -0.02 -0.02 -0.04 7.38 7.47 3kf8C1 PHE 190 HZ 0.17 -0.00 -0.01 -0.04 7.32 7.43 3kf8C1 GLU 191 H 0.00 0.39 -0.24 -0.55 8.60 8.20 3kf8C1 GLU 191 HA 0.05 0.03 0.48 -0.75 4.29 4.09 3kf8C1 GLU 191 HB2 -0.07 0.12 0.16 -0.04 2.09 2.26 3kf8C1 GLU 191 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.94 3kf8C1 GLU 191 HG2 0.02 -0.05 0.05 -0.04 2.34 2.31 3kf8C1 GLU 191 HG3 -0.01 0.35 0.18 -0.04 2.34 2.82 3kf8C1 GLN 192 H -0.37 0.55 -0.10 -0.55 8.47 8.00 3kf8C1 GLN 192 HA -0.41 0.02 0.37 -0.75 4.36 3.59 3kf8C1 GLN 192 HB2 -1.62 0.10 0.17 -0.04 2.15 0.77 3kf8C1 GLN 192 HB3 -2.36 -0.03 -0.05 -0.04 2.02 -0.47 3kf8C1 GLN 192 HG2 -0.53 0.14 0.01 -0.04 2.40 1.97 3kf8C1 GLN 192 HG3 -1.12 -0.05 -0.06 -0.04 2.39 1.12 3kf8C1 GLN 192 HE21 -0.17 0.01 -0.07 -0.04 6.97 6.70 3kf8C1 GLN 192 HE22 -0.19 -0.00 -0.06 -0.04 7.69 7.40 3kf8C1 TRP 193 H -0.21 0.65 -0.08 -0.55 7.97 7.79 3kf8C1 TRP 193 HA 0.08 0.01 0.39 -0.75 4.62 4.34 3kf8C1 TRP 193 HB2 0.09 0.06 0.15 -0.04 3.23 3.48 3kf8C1 TRP 193 HB3 0.23 -0.05 -0.01 -0.04 3.23 3.36 3kf8C1 TRP 193 HD1 0.56 -0.06 0.01 -0.04 7.22 7.69 3kf8C1 TRP 193 HE1 0.31 0.10 0.09 -0.04 10.20 10.66 3kf8C1 TRP 193 HE3 -0.51 -0.03 -0.12 -0.04 7.59 6.89 3kf8C1 TRP 193 HZ2 0.11 0.13 0.05 -0.04 7.44 7.69 3kf8C1 TRP 193 HZ3 -1.01 -0.03 -0.06 -0.04 7.13 5.99 3kf8C1 TRP 193 HH2 -0.16 -0.03 -0.02 -0.04 7.19 6.94 3kf8C1 LYS 194 H 0.24 0.52 -0.23 -0.55 8.42 8.39 3kf8C1 LYS 194 HA 0.22 -0.00 0.45 -0.75 4.32 4.23 3kf8C1 LYS 194 HB2 0.10 0.11 0.23 -0.04 1.87 2.26 3kf8C1 LYS 194 HB3 0.11 -0.05 0.02 -0.04 1.79 1.82 3kf8C1 LYS 194 HG2 0.19 -0.08 0.06 -0.04 1.46 1.58 3kf8C1 LYS 194 HG3 0.28 0.34 0.19 -0.04 1.46 2.23 3kf8C1 LYS 194 HD2 0.11 -0.01 -0.02 -0.04 1.69 1.73 3kf8C1 LYS 194 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 3kf8C1 LYS 194 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.01 3kf8C1 LYS 194 HE3 0.19 -0.01 -0.04 -0.04 2.99 3.09 3kf8C1 LYS 195 H 0.03 0.67 -0.00 -0.55 8.42 8.57 3kf8C1 LYS 195 HA 0.05 -0.01 0.40 -0.75 4.32 4.01 3kf8C1 LYS 195 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 3kf8C1 LYS 195 HB3 -0.08 0.15 0.17 -0.04 1.79 1.98 3kf8C1 LYS 195 HG2 -0.05 0.03 -0.31 -0.04 1.46 1.08 3kf8C1 LYS 195 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.37 3kf8C1 LYS 195 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.50 3kf8C1 LYS 195 HD3 -0.14 0.01 -0.04 -0.04 1.68 1.47 3kf8C1 LYS 195 HE2 -0.12 0.01 -0.08 -0.04 2.99 2.76 3kf8C1 LYS 195 HE3 -0.08 0.00 -0.05 -0.04 2.99 2.83 3kf8C1 ARG 196 H -0.03 0.46 -0.32 -0.55 8.46 8.02 3kf8C1 ARG 196 HA 0.01 0.13 0.55 -0.75 4.34 4.28 3kf8C1 ARG 196 HB2 -0.65 0.06 0.03 -0.04 1.90 1.30 3kf8C1 ARG 196 HB3 -0.82 -0.09 -0.15 -0.04 1.80 0.70 3kf8C1 ARG 196 HG2 -0.25 0.00 -0.33 -0.04 1.67 1.05 3kf8C1 ARG 196 HG3 -0.20 -0.05 -0.10 -0.04 1.67 1.29 3kf8C1 ARG 196 HD2 -0.22 0.02 -0.18 -0.04 3.22 2.80 3kf8C1 ARG 196 HD3 -0.21 0.05 -0.13 -0.04 3.22 2.88 3kf8C1 MET 197 H 0.27 0.55 -0.06 -0.55 8.47 8.68 3kf8C1 MET 197 HA 0.46 -0.01 0.49 -0.75 4.52 4.71 3kf8C1 MET 197 HB2 0.29 0.19 0.28 -0.04 2.15 2.87 3kf8C1 MET 197 HB3 0.17 -0.03 -0.02 -0.04 2.03 2.12 3kf8C1 MET 197 HG2 0.27 -0.01 0.05 -0.04 2.63 2.90 3kf8C1 MET 197 HG3 0.14 -0.03 0.01 -0.04 2.56 2.64 3kf8C1 MET 197 HE3 0.00 -0.01 0.05 -0.04 2.10 2.10 3kf8C1 GLU 198 H 0.15 0.67 -0.09 -0.55 8.60 8.79 3kf8C1 GLU 198 HA 0.08 -0.00 0.47 -0.75 4.29 4.08 3kf8C1 GLU 198 HB2 0.10 0.13 0.13 -0.04 2.09 2.41 3kf8C1 GLU 198 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.98 3kf8C1 GLU 198 HG2 0.06 -0.05 0.02 -0.04 2.34 2.33 3kf8C1 GLU 198 HG3 0.09 0.07 0.03 -0.04 2.34 2.49 3kf8C1 PHE 199 H 0.22 0.46 -0.11 -0.55 8.34 8.36 3kf8C1 PHE 199 HA 0.00 0.03 0.41 -0.75 4.62 4.31 3kf8C1 PHE 199 HB2 -0.01 0.06 0.19 -0.04 3.15 3.34 3kf8C1 PHE 199 HB3 0.00 0.11 0.18 -0.04 3.06 3.31 3kf8C1 PHE 199 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.11 3kf8C1 PHE 199 HE2 -0.07 -0.00 -0.07 -0.04 7.38 7.20 3kf8C1 PHE 199 HZ -0.09 0.06 -0.05 -0.04 7.32 7.19 3kf8C1 ARG 200 H 0.25 0.54 -0.26 -0.55 8.46 8.44 3kf8C1 ARG 200 HA 0.12 -0.01 0.40 -0.75 4.34 4.10 3kf8C1 ARG 200 HB2 0.35 0.16 0.19 -0.04 1.90 2.56 3kf8C1 ARG 200 HB3 0.19 0.10 0.20 -0.04 1.80 2.25 3kf8C1 ARG 200 HG2 0.10 -0.03 -0.11 -0.04 1.67 1.59 3kf8C1 ARG 200 HG3 0.18 -0.02 0.02 -0.04 1.67 1.80 3kf8C1 ARG 200 HD2 0.19 -0.02 0.00 -0.04 3.22 3.36 3kf8C1 ARG 200 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 3kf8C1 LYS 201 H 0.07 0.58 -0.04 -0.55 8.42 8.48 3kf8C1 LYS 201 HA 0.02 -0.03 0.45 -0.75 4.32 4.01 3kf8C1 LYS 201 HB2 0.03 0.08 0.20 -0.04 1.87 2.14 3kf8C1 LYS 201 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 3kf8C1 LYS 201 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 3kf8C1 LYS 201 HG3 0.06 0.11 0.11 -0.04 1.46 1.69 3kf8C1 LYS 201 HD2 0.05 0.00 -0.03 -0.04 1.69 1.68 3kf8C1 LYS 201 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 3kf8C1 LYS 201 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 3kf8C1 LYS 201 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3kf8C1 ASN 202 H -0.08 0.58 -0.09 -0.55 8.53 8.39 3kf8C1 ASN 202 HA -0.06 0.07 0.60 -0.75 4.76 4.61 3kf8C1 ASN 202 HB2 -0.17 0.07 0.06 -0.04 2.88 2.80 3kf8C1 ASN 202 HB3 -0.09 -0.05 0.14 -0.04 2.79 2.75 3kf8C1 ASN 202 HD21 0.00 -0.12 0.01 -0.04 7.03 6.88 3kf8C1 ASN 202 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.62 3kf8C1 ASN 203 H -0.25 0.18 -0.33 -0.55 8.53 7.59 3kf8C1 ASN 203 HA -0.23 0.19 1.03 -0.75 4.76 5.00 3kf8C1 ASN 203 HB2 -1.17 0.16 0.05 -0.04 2.88 1.88 3kf8C1 ASN 203 HB3 -0.61 -0.06 -0.01 -0.04 2.79 2.08 3kf8C1 ASN 203 HD21 -0.50 -0.07 -0.08 -0.04 7.03 6.34 3kf8C1 ASN 203 HD22 -1.58 0.11 0.05 -0.04 7.74 6.27 3kf8C1 LEU 204 H -0.14 0.46 0.30 -0.55 8.37 8.44 3kf8C1 LEU 204 HA -0.25 0.29 1.09 -0.75 4.35 4.73 3kf8C1 LEU 204 HB2 0.05 -0.03 0.09 -0.04 1.64 1.70 3kf8C1 LEU 204 HB3 0.07 -0.04 0.01 -0.04 1.64 1.63 3kf8C1 LEU 204 HG -0.06 0.01 -0.15 -0.04 1.64 1.40 3kf8C1 LEU 204 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.98 3kf8C1 LEU 204 HD23 -0.34 0.07 -0.14 -0.04 0.89 0.43 3kf8C1 VAL 205 H 0.02 0.36 0.16 -0.55 8.24 8.23 3kf8C1 VAL 205 HA 0.08 0.00 0.39 -0.75 4.13 3.85 3kf8C1 VAL 205 HB 0.04 0.11 0.15 -0.04 2.12 2.37 3kf8C1 VAL 205 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 3kf8C1 VAL 205 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 3kf8C1 GLU 206 H 0.09 0.10 -0.22 -0.55 8.60 8.02 3kf8C1 GLU 206 HA 0.09 0.10 0.65 -0.75 4.29 4.37 3kf8C1 GLU 206 HB2 0.07 -0.08 0.04 -0.04 2.09 2.08 3kf8C1 GLU 206 HB3 0.11 0.03 0.01 -0.04 1.99 2.10 3kf8C1 GLU 206 HG2 0.10 0.22 -0.15 -0.04 2.34 2.47 3kf8C1 GLU 206 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 3kf8C1 PRO 207 HA 0.10 -0.01 0.37 -0.51 4.44 4.39 3kf8C1 PRO 207 HB2 -0.01 -0.03 -0.05 -0.04 2.28 2.14 3kf8C1 PRO 207 HB3 -0.05 -0.07 0.21 -0.04 2.02 2.08 3kf8C1 PRO 207 HG2 0.02 0.06 0.14 -0.04 2.03 2.21 3kf8C1 PRO 207 HG3 0.06 0.09 0.22 -0.04 2.03 2.36 3kf8C1 PRO 207 HD2 0.06 0.01 0.15 -0.04 3.68 3.86 3kf8C1 PRO 207 HD3 0.08 0.14 0.33 -0.04 3.65 4.16 3kf8C1 TRP 208 H -0.22 0.03 0.18 -0.55 7.97 7.41 3kf8C1 TRP 208 HA -0.20 0.14 0.59 -0.75 4.62 4.40 3kf8C1 TRP 208 HB2 -1.80 0.04 0.10 -0.04 3.23 1.52 3kf8C1 TRP 208 HB3 -0.56 -0.01 0.08 -0.04 3.23 2.70 3kf8C1 TRP 208 HD1 0.00 0.02 0.01 -0.04 7.22 7.22 3kf8C1 TRP 208 HE1 0.05 0.06 -0.12 -0.04 10.20 10.16 3kf8C1 TRP 208 HE3 -0.07 0.20 0.03 -0.04 7.59 7.71 3kf8C1 TRP 208 HZ2 -0.02 0.06 -0.22 -0.04 7.44 7.22 3kf8C1 TRP 208 HZ3 -0.05 -0.01 -0.00 -0.04 7.13 7.02 3kf8C1 TRP 208 HH2 -0.09 -0.03 -0.37 -0.04 7.19 6.65 3kf8C1 VAL 209 H 0.18 0.26 0.12 -0.55 8.24 8.26 3kf8C1 VAL 209 HA -0.11 0.11 0.88 -0.75 4.13 4.26 3kf8C1 VAL 209 HB 0.01 -0.01 0.08 -0.04 2.12 2.15 3kf8C1 VAL 209 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 3kf8C1 VAL 209 HG23 -0.00 0.04 -0.23 -0.04 0.95 0.72 3kf8C1 PHE 210 H -0.70 0.10 0.04 -0.55 8.34 7.23 3kf8C1 PHE 210 HA -0.24 0.10 0.50 -0.75 4.62 4.22 3kf8C1 PHE 210 HB2 -1.55 0.00 0.03 -0.04 3.15 1.60 3kf8C1 PHE 210 HB3 -0.92 -0.05 0.07 -0.04 3.06 2.11 3kf8C1 PHE 210 HD2 -0.01 0.00 -0.08 -0.04 7.28 7.15 3kf8C1 PHE 210 HE2 -0.05 -0.00 -0.02 -0.04 7.38 7.27 3kf8C1 PHE 210 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.22 3kf8C1 ILE 211 H -0.75 0.18 0.10 -0.55 8.25 7.23 3kf8C1 ILE 211 HA -0.31 0.16 0.67 -0.75 4.18 3.95 3kf8C1 ILE 211 HB -0.27 -0.02 0.10 -0.04 1.89 1.66 3kf8C1 ILE 211 HG12 -0.11 0.02 -0.17 -0.04 1.49 1.18 3kf8C1 ILE 211 HG13 -0.13 0.09 -0.07 -0.04 1.21 1.05 3kf8C1 ILE 211 HG23 -0.14 -0.01 0.03 -0.04 0.93 0.76 3kf8C1 ILE 211 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.79