============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 9 0.840 39.187 40.283 92.852 -99.200 -91.000 TYR 17 0.840 34.186 44.683 99.983 -99.200 -91.000 TYR 26 0.840 29.843 46.433 103.873 -99.200 -91.000 TYR 27 0.840 22.393 43.878 98.553 -99.200 -91.000 TYR 30 0.840 23.467 53.059 102.097 -99.200 -91.000 PHE 41 1.000 13.057 43.216 95.059 -99.200 -91.000 TYR 46 0.840 15.786 55.472 93.220 -99.200 -91.000 TRP 49 1.040 18.082 48.118 89.142 -99.200 -91.000 TRP6 49 1.020 15.940 48.036 88.138 -99.200 -91.000 TRP 50 1.040 18.491 55.016 88.418 -99.200 -91.000 TRP6 50 1.020 16.508 53.732 88.588 -99.200 -91.000 PHE 62 1.000 12.218 51.543 91.002 -99.200 -91.000 HIS 88 0.900 10.694 20.078 87.671 -99.200 -91.000 TYR 99 0.840 4.452 34.928 74.002 -99.200 -91.000 TYR 117 0.840 19.739 51.048 85.414 -99.200 -91.000 TRP 134 1.040 4.248 27.214 86.270 -99.200 -91.000 TRP6 134 1.020 3.142 26.348 84.370 -99.200 -91.000 TYR 135 0.840 0.601 26.449 93.643 -99.200 -91.000 TYR 143 0.840 -3.549 36.326 85.615 -99.200 -91.000 HIS 152 0.900 8.022 42.910 93.065 -99.200 -91.000 PHE 156 1.000 5.293 34.896 95.258 -99.200 -91.000 TYR 158 0.840 -4.425 39.675 95.813 -99.200 -91.000 HIS 161 0.900 -0.280 32.287 100.384 -99.200 -91.000 TRP 169 1.040 2.941 34.887 106.906 -99.200 -91.000 TRP6 169 1.020 1.421 33.438 105.821 -99.200 -91.000 TYR 180 0.840 17.291 34.029 98.070 -99.200 -91.000 HIS 183 0.900 26.763 37.014 97.551 -99.200 -91.000 TYR 202 0.840 16.348 43.128 81.181 -99.200 -91.000 TYR 203 0.840 12.471 40.951 77.321 -99.200 -91.000 HIS 218 0.900 24.013 30.466 91.254 -99.200 -91.000 PHE 229 1.000 17.321 21.914 106.204 -99.200 -91.000 TRP 241 1.040 21.105 12.514 105.221 -99.200 -91.000 TRP6 241 1.020 22.260 14.535 104.786 -99.200 -91.000 PHE 242 1.000 28.108 16.202 108.829 -99.200 -91.000 PHE 243 1.000 30.052 12.139 111.184 -99.200 -91.000 HIS 257 0.900 29.189 32.240 98.614 -99.200 -91.000 TYR 260 0.840 29.378 35.547 102.010 -99.200 -91.000 TYR 263 0.840 25.747 30.762 109.870 -99.200 -91.000 PHE 270 1.000 16.804 34.211 103.495 -99.200 -91.000 TYR 273 0.840 12.884 37.918 109.129 -99.200 -91.000 PHE 283 1.000 15.421 26.845 113.796 -99.200 -91.000 TYR 296 0.840 32.154 16.041 112.794 -99.200 -91.000 TYR 308 0.840 21.459 24.534 106.588 -99.200 -91.000 TRP 309 1.040 19.688 28.717 108.567 -99.200 -91.000 TRP6 309 1.020 18.888 27.180 110.178 -99.200 -91.000 PHE 314 1.000 11.460 32.004 100.388 -99.200 -91.000 TYR 315 0.840 6.876 23.257 104.135 -99.200 -91.000 TYR 324 0.840 10.265 27.087 99.098 -99.200 -91.000 PHE 328 1.000 19.127 33.051 94.710 -99.200 -91.000 TRP 336 1.040 20.720 37.716 87.545 -99.200 -91.000 TRP6 336 1.020 18.855 36.285 87.291 -99.200 -91.000 HIS 339 0.900 26.963 43.129 89.114 -99.200 -91.000 TYR 343 0.840 31.265 43.771 81.336 -99.200 -91.000 HIS 346 0.900 32.520 53.032 81.321 -99.200 -91.000 TYR 356 0.840 43.950 20.854 71.242 -99.200 -91.000 TYR 364 0.840 38.689 13.259 56.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aj8B1 LEU 6 HA 0.01 -0.11 0.18 -0.75 4.35 3.68 1aj8B1 LEU 6 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 1aj8B1 LEU 6 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 1aj8B1 LEU 6 HG 0.00 -0.07 -0.32 -0.04 1.64 1.21 1aj8B1 LEU 6 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1aj8B1 LEU 6 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1aj8B1 ALA 7 H 0.00 0.12 -0.01 -0.55 8.40 7.97 1aj8B1 ALA 7 HA 0.00 0.24 0.90 -0.75 4.34 4.74 1aj8B1 ALA 7 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1aj8B1 LYS 8 H -0.00 0.25 0.00 -0.55 8.42 8.12 1aj8B1 LYS 8 HA -0.01 0.02 0.49 -0.75 4.32 4.07 1aj8B1 LYS 8 HB2 -0.01 0.02 0.10 -0.04 1.87 1.95 1aj8B1 LYS 8 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 1aj8B1 LYS 8 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1aj8B1 LYS 8 HG3 -0.01 0.01 -0.19 -0.04 1.46 1.23 1aj8B1 LYS 8 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.61 1aj8B1 LYS 8 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1aj8B1 LYS 8 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1aj8B1 LYS 8 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1aj8B1 GLY 9 H -0.02 0.18 0.26 -0.55 8.43 8.30 1aj8B1 GLY 9 HA2 -0.03 0.01 0.36 -0.51 4.01 3.83 1aj8B1 GLY 9 HA3 -0.02 0.18 0.75 -0.51 4.01 4.41 1aj8B1 LEU 10 H -0.02 0.58 -0.23 -0.55 8.37 8.16 1aj8B1 LEU 10 HA -0.01 0.08 0.27 -0.75 4.35 3.94 1aj8B1 LEU 10 HB2 -0.05 0.17 -0.06 -0.04 1.64 1.66 1aj8B1 LEU 10 HB3 -0.04 -0.03 0.24 -0.04 1.64 1.77 1aj8B1 LEU 10 HG -0.03 -0.07 -0.07 -0.04 1.64 1.43 1aj8B1 LEU 10 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 1aj8B1 LEU 10 HD23 -0.01 0.02 0.06 -0.04 0.89 0.92 1aj8B1 GLU 11 H -0.01 0.09 -0.45 -0.55 8.60 7.68 1aj8B1 GLU 11 HA -0.03 0.01 0.34 -0.75 4.29 3.86 1aj8B1 GLU 11 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 1aj8B1 GLU 11 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 1aj8B1 GLU 11 HG2 0.02 -0.00 -0.21 -0.04 2.34 2.11 1aj8B1 GLU 11 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 1aj8B1 ASP 12 H -0.03 0.10 0.18 -0.55 8.40 8.10 1aj8B1 ASP 12 HA 0.02 -0.04 0.29 -0.75 4.63 4.15 1aj8B1 ASP 12 HB2 0.06 0.19 -0.33 -0.04 2.71 2.59 1aj8B1 ASP 12 HB3 0.15 -0.02 0.19 -0.04 2.70 2.98 1aj8B1 VAL 13 H -0.03 0.46 -0.38 -0.55 8.24 7.74 1aj8B1 VAL 13 HA 0.10 0.12 0.68 -0.75 4.13 4.28 1aj8B1 VAL 13 HB -0.02 0.05 0.12 -0.04 2.12 2.22 1aj8B1 VAL 13 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1aj8B1 VAL 13 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 1aj8B1 TYR 14 H 0.31 0.23 0.09 -0.55 8.29 8.38 1aj8B1 TYR 14 HA 0.03 0.03 0.71 -0.75 4.56 4.57 1aj8B1 TYR 14 HB2 0.03 0.02 0.16 -0.04 3.06 3.23 1aj8B1 TYR 14 HB3 0.04 0.04 -0.01 -0.04 2.98 3.01 1aj8B1 TYR 14 HD2 0.04 0.13 -0.04 -0.04 7.15 7.23 1aj8B1 TYR 14 HE2 0.05 -0.01 0.00 -0.04 6.85 6.85 1aj8B1 ILE 15 H 0.01 0.14 0.17 -0.55 8.25 8.01 1aj8B1 ILE 15 HA 0.07 0.13 0.49 -0.75 4.18 4.11 1aj8B1 ILE 15 HB 0.02 -0.07 0.11 -0.04 1.89 1.92 1aj8B1 ILE 15 HG12 0.00 0.01 -0.04 -0.04 1.49 1.42 1aj8B1 ILE 15 HG13 -0.01 0.07 -0.04 -0.04 1.21 1.18 1aj8B1 ILE 15 HG23 0.07 0.01 -0.12 -0.04 0.93 0.84 1aj8B1 ILE 15 HD13 -0.06 -0.01 0.01 -0.04 0.88 0.78 1aj8B1 ASP 16 H 0.11 0.11 0.08 -0.55 8.40 8.15 1aj8B1 ASP 16 HA 0.11 0.19 0.66 -0.75 4.63 4.83 1aj8B1 ASP 16 HB2 0.25 0.04 -0.32 -0.04 2.71 2.64 1aj8B1 ASP 16 HB3 0.21 -0.03 -0.07 -0.04 2.70 2.78 1aj8B1 GLN 17 H 0.09 0.20 0.16 -0.55 8.47 8.37 1aj8B1 GLN 17 HA 0.12 0.13 0.81 -0.75 4.36 4.66 1aj8B1 GLN 17 HB2 0.04 0.03 0.09 -0.04 2.15 2.27 1aj8B1 GLN 17 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 1aj8B1 GLN 17 HG2 0.06 0.01 0.02 -0.04 2.40 2.44 1aj8B1 GLN 17 HG3 0.06 -0.00 -0.11 -0.04 2.39 2.29 1aj8B1 GLN 17 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1aj8B1 GLN 17 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1aj8B1 THR 18 H 0.11 0.30 0.22 -0.55 8.28 8.36 1aj8B1 THR 18 HA 0.10 0.20 0.67 -0.75 4.39 4.61 1aj8B1 THR 18 HB 0.19 0.14 -0.24 -0.04 4.32 4.37 1aj8B1 THR 18 HG23 0.18 0.00 -0.06 -0.04 1.22 1.29 1aj8B1 ASN 19 H 0.06 0.17 0.17 -0.55 8.53 8.38 1aj8B1 ASN 19 HA 0.07 0.19 0.75 -0.75 4.76 5.01 1aj8B1 ASN 19 HB2 0.05 0.04 0.13 -0.04 2.88 3.07 1aj8B1 ASN 19 HB3 0.05 0.04 -0.04 -0.04 2.79 2.79 1aj8B1 ASN 19 HD21 0.05 0.06 -0.04 -0.04 7.03 7.06 1aj8B1 ASN 19 HD22 0.05 0.00 -0.05 -0.04 7.74 7.70 1aj8B1 ILE 20 H 0.05 -0.03 0.09 -0.55 8.25 7.81 1aj8B1 ILE 20 HA 0.04 0.27 0.63 -0.75 4.18 4.37 1aj8B1 ILE 20 HB -0.18 -0.09 0.14 -0.04 1.89 1.72 1aj8B1 ILE 20 HG12 -0.08 0.24 0.03 -0.04 1.49 1.63 1aj8B1 ILE 20 HG13 -0.08 -0.16 0.04 -0.04 1.21 0.97 1aj8B1 ILE 20 HG23 -0.10 0.01 -0.11 -0.04 0.93 0.69 1aj8B1 ILE 20 HD13 -0.48 0.02 -0.15 -0.04 0.88 0.23 1aj8B1 CYS 21 H 0.16 0.18 0.04 -0.55 8.50 8.33 1aj8B1 CYS 21 HA 0.28 0.19 0.80 -0.75 4.58 5.10 1aj8B1 CYS 21 HB2 0.19 0.12 -0.06 -0.04 2.97 3.17 1aj8B1 CYS 21 HB3 0.21 -0.16 -0.03 -0.04 2.97 2.95 1aj8B1 TYR 22 H 0.38 0.52 0.24 -0.55 8.29 8.87 1aj8B1 TYR 22 HA 0.13 0.20 0.94 -0.75 4.56 5.07 1aj8B1 TYR 22 HB2 0.10 0.08 -0.12 -0.04 3.06 3.07 1aj8B1 TYR 22 HB3 0.21 -0.07 0.01 -0.04 2.98 3.09 1aj8B1 TYR 22 HD2 0.15 -0.02 -0.10 -0.04 7.15 7.15 1aj8B1 TYR 22 HE2 0.11 -0.00 -0.09 -0.04 6.85 6.83 1aj8B1 ILE 23 H -0.36 0.26 0.13 -0.55 8.25 7.73 1aj8B1 ILE 23 HA -0.17 0.29 1.15 -0.75 4.18 4.70 1aj8B1 ILE 23 HB -0.26 0.01 0.04 -0.04 1.89 1.63 1aj8B1 ILE 23 HG12 -0.27 0.04 -0.16 -0.04 1.49 1.06 1aj8B1 ILE 23 HG13 -0.17 -0.08 -0.36 -0.04 1.21 0.56 1aj8B1 ILE 23 HG23 -0.35 -0.02 -0.20 -0.04 0.93 0.32 1aj8B1 ILE 23 HD13 -0.59 0.00 -0.18 -0.04 0.88 0.07 1aj8B1 ASP 24 H -0.06 0.79 0.18 -0.55 8.40 8.76 1aj8B1 ASP 24 HA -0.08 0.21 0.85 -0.75 4.63 4.85 1aj8B1 ASP 24 HB2 0.13 0.08 -0.02 -0.04 2.71 2.86 1aj8B1 ASP 24 HB3 0.12 -0.21 0.21 -0.04 2.70 2.78 1aj8B1 GLY 25 H -0.04 0.31 -0.05 -0.55 8.43 8.11 1aj8B1 GLY 25 HA2 0.05 -0.03 0.19 -0.51 4.01 3.72 1aj8B1 GLY 25 HA3 0.00 0.27 0.15 -0.51 4.01 3.93 1aj8B1 LYS 26 H 0.08 0.04 -0.14 -0.55 8.42 7.85 1aj8B1 LYS 26 HA 0.09 0.19 0.55 -0.75 4.32 4.39 1aj8B1 LYS 26 HB2 0.08 -0.09 0.11 -0.04 1.87 1.92 1aj8B1 LYS 26 HB3 0.07 0.06 -0.06 -0.04 1.79 1.82 1aj8B1 LYS 26 HG2 0.07 0.08 0.04 -0.04 1.46 1.60 1aj8B1 LYS 26 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 1aj8B1 LYS 26 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 1aj8B1 LYS 26 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 1aj8B1 LYS 26 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1aj8B1 LYS 26 HE3 0.05 0.04 0.01 -0.04 2.99 3.05 1aj8B1 GLU 27 H 0.10 -0.03 -0.16 -0.55 8.60 7.96 1aj8B1 GLU 27 HA 0.07 0.24 0.65 -0.75 4.29 4.49 1aj8B1 GLU 27 HB2 0.11 -0.10 0.04 -0.04 2.09 2.10 1aj8B1 GLU 27 HB3 0.09 0.03 0.04 -0.04 1.99 2.10 1aj8B1 GLU 27 HG2 0.07 0.08 -0.02 -0.04 2.34 2.42 1aj8B1 GLU 27 HG3 0.08 -0.05 -0.09 -0.04 2.34 2.24 1aj8B1 GLY 28 H 0.16 0.17 -0.41 -0.55 8.43 7.80 1aj8B1 GLY 28 HA2 0.18 -0.04 0.26 -0.51 4.01 3.90 1aj8B1 GLY 28 HA3 0.01 0.14 0.35 -0.51 4.01 4.00 1aj8B1 LYS 29 H 0.15 0.27 0.09 -0.55 8.42 8.37 1aj8B1 LYS 29 HA -0.04 0.20 0.97 -0.75 4.32 4.70 1aj8B1 LYS 29 HB2 0.20 -0.09 -0.02 -0.04 1.87 1.92 1aj8B1 LYS 29 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.71 1aj8B1 LYS 29 HG2 0.04 0.13 -0.19 -0.04 1.46 1.39 1aj8B1 LYS 29 HG3 0.10 -0.01 -0.40 -0.04 1.46 1.11 1aj8B1 LYS 29 HD2 0.22 -0.04 -0.07 -0.04 1.69 1.76 1aj8B1 LYS 29 HD3 0.21 -0.02 -0.05 -0.04 1.68 1.77 1aj8B1 LYS 29 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1aj8B1 LYS 29 HE3 0.08 0.06 -0.04 -0.04 2.99 3.05 1aj8B1 LEU 30 H -0.27 0.20 0.21 -0.55 8.37 7.96 1aj8B1 LEU 30 HA 0.05 0.31 1.00 -0.75 4.35 4.95 1aj8B1 LEU 30 HB2 0.22 0.01 -0.14 -0.04 1.64 1.70 1aj8B1 LEU 30 HB3 -0.05 -0.11 0.09 -0.04 1.64 1.53 1aj8B1 LEU 30 HG 0.03 -0.01 -0.29 -0.04 1.64 1.34 1aj8B1 LEU 30 HD13 0.32 0.04 -0.03 -0.04 0.93 1.22 1aj8B1 LEU 30 HD23 0.25 0.01 -0.02 -0.04 0.89 1.09 1aj8B1 TYR 31 H 0.27 0.59 0.28 -0.55 8.29 8.88 1aj8B1 TYR 31 HA 0.09 0.30 0.84 -0.75 4.56 5.04 1aj8B1 TYR 31 HB2 0.26 -0.08 -0.03 -0.04 3.06 3.17 1aj8B1 TYR 31 HB3 0.16 -0.05 -0.39 -0.04 2.98 2.65 1aj8B1 TYR 31 HD2 0.21 0.06 -0.44 -0.04 7.15 6.95 1aj8B1 TYR 31 HE2 0.14 -0.00 -0.15 -0.04 6.85 6.81 1aj8B1 TYR 32 H 0.29 0.80 0.17 -0.55 8.29 9.00 1aj8B1 TYR 32 HA 0.18 0.16 0.92 -0.75 4.56 5.08 1aj8B1 TYR 32 HB2 0.16 -0.01 0.13 -0.04 3.06 3.30 1aj8B1 TYR 32 HB3 0.13 0.09 -0.01 -0.04 2.98 3.15 1aj8B1 TYR 32 HD2 0.12 0.01 -0.21 -0.04 7.15 7.02 1aj8B1 TYR 32 HE2 0.14 0.14 -0.02 -0.04 6.85 7.07 1aj8B1 ARG 33 H 0.25 0.59 0.09 -0.55 8.46 8.84 1aj8B1 ARG 33 HA 0.16 0.21 0.29 -0.75 4.34 4.25 1aj8B1 ARG 33 HB2 0.30 0.01 -0.21 -0.04 1.90 1.95 1aj8B1 ARG 33 HB3 0.21 0.11 0.17 -0.04 1.80 2.24 1aj8B1 ARG 33 HG2 0.14 -0.00 0.02 -0.04 1.67 1.78 1aj8B1 ARG 33 HG3 0.12 0.08 -0.28 -0.04 1.67 1.55 1aj8B1 ARG 33 HD2 0.11 0.01 0.11 -0.04 3.22 3.40 1aj8B1 ARG 33 HD3 0.09 0.30 0.24 -0.04 3.22 3.81 1aj8B1 GLY 34 H 0.22 -0.02 -0.51 -0.55 8.43 7.57 1aj8B1 GLY 34 HA2 -0.03 -0.05 0.19 -0.51 4.01 3.61 1aj8B1 GLY 34 HA3 -0.11 0.22 0.54 -0.51 4.01 4.15 1aj8B1 TYR 35 H 0.37 0.58 -0.48 -0.55 8.29 8.21 1aj8B1 TYR 35 HA 0.17 0.12 0.79 -0.75 4.56 4.89 1aj8B1 TYR 35 HB2 0.12 0.11 0.08 -0.04 3.06 3.32 1aj8B1 TYR 35 HB3 0.07 -0.05 -0.01 -0.04 2.98 2.95 1aj8B1 TYR 35 HD2 0.09 0.08 -0.03 -0.04 7.15 7.24 1aj8B1 TYR 35 HE2 0.06 0.03 -0.00 -0.04 6.85 6.89 1aj8B1 SER 36 H 0.21 0.15 0.18 -0.55 8.46 8.46 1aj8B1 SER 36 HA -0.32 0.31 0.62 -0.75 4.49 4.34 1aj8B1 SER 36 HB2 -0.22 0.05 0.20 -0.04 3.95 3.94 1aj8B1 SER 36 HB3 0.04 0.12 0.19 -0.04 3.93 4.24 1aj8B1 VAL 37 H -0.27 0.52 0.32 -0.55 8.24 8.27 1aj8B1 VAL 37 HA -0.35 0.11 0.41 -0.75 4.13 3.54 1aj8B1 VAL 37 HB -0.39 0.04 0.02 -0.04 2.12 1.75 1aj8B1 VAL 37 HG13 -0.17 -0.00 -0.08 -0.04 0.97 0.68 1aj8B1 VAL 37 HG23 -0.33 0.02 -0.04 -0.04 0.95 0.56 1aj8B1 GLU 38 H -0.14 0.07 -0.17 -0.55 8.60 7.80 1aj8B1 GLU 38 HA -0.09 0.12 0.37 -0.75 4.29 3.93 1aj8B1 GLU 38 HB2 -0.07 -0.08 0.09 -0.04 2.09 2.00 1aj8B1 GLU 38 HB3 -0.05 0.09 -0.05 -0.04 1.99 1.94 1aj8B1 GLU 38 HG2 -0.07 0.08 0.03 -0.04 2.34 2.34 1aj8B1 GLU 38 HG3 -0.09 0.03 0.03 -0.04 2.34 2.28 1aj8B1 GLU 39 H -0.03 0.07 -0.23 -0.55 8.60 7.86 1aj8B1 GLU 39 HA -0.00 0.11 0.40 -0.75 4.29 4.04 1aj8B1 GLU 39 HB2 0.06 0.04 0.12 -0.04 2.09 2.28 1aj8B1 GLU 39 HB3 0.06 0.04 -0.06 -0.04 1.99 1.99 1aj8B1 GLU 39 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 1aj8B1 GLU 39 HG3 0.05 -0.05 0.05 -0.04 2.34 2.35 1aj8B1 LEU 40 H -0.04 0.42 -0.20 -0.55 8.37 8.01 1aj8B1 LEU 40 HA -0.03 0.01 0.38 -0.75 4.35 3.96 1aj8B1 LEU 40 HB2 -0.10 0.05 0.06 -0.04 1.64 1.61 1aj8B1 LEU 40 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1aj8B1 LEU 40 HG 0.02 0.09 -0.06 -0.04 1.64 1.65 1aj8B1 LEU 40 HD13 0.07 0.01 -0.07 -0.04 0.93 0.89 1aj8B1 LEU 40 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1aj8B1 ALA 41 H -0.08 0.60 -0.20 -0.55 8.40 8.18 1aj8B1 ALA 41 HA -0.06 -0.01 0.34 -0.75 4.34 3.86 1aj8B1 ALA 41 HB3 -0.11 0.00 0.07 -0.04 1.41 1.32 1aj8B1 GLU 42 H -0.03 0.24 -0.45 -0.55 8.60 7.81 1aj8B1 GLU 42 HA 0.02 0.09 0.60 -0.75 4.29 4.24 1aj8B1 GLU 42 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1aj8B1 GLU 42 HB3 -0.01 0.04 0.17 -0.04 1.99 2.14 1aj8B1 GLU 42 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.19 1aj8B1 GLU 42 HG3 -0.00 0.03 -0.16 -0.04 2.34 2.17 1aj8B1 LEU 43 H -0.01 0.48 0.08 -0.55 8.37 8.38 1aj8B1 LEU 43 HA 0.00 0.24 1.04 -0.75 4.35 4.87 1aj8B1 LEU 43 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1aj8B1 LEU 43 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.65 1aj8B1 LEU 43 HG -0.00 -0.05 -0.11 -0.04 1.64 1.44 1aj8B1 LEU 43 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1aj8B1 LEU 43 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1aj8B1 SER 44 H -0.01 0.48 0.04 -0.55 8.46 8.43 1aj8B1 SER 44 HA -0.01 0.16 0.84 -0.75 4.49 4.72 1aj8B1 SER 44 HB2 -0.04 -0.07 0.08 -0.04 3.95 3.89 1aj8B1 SER 44 HB3 0.00 0.10 0.06 -0.04 3.93 4.06 1aj8B1 THR 45 H 0.01 0.14 0.21 -0.55 8.28 8.09 1aj8B1 THR 45 HA 0.07 0.28 0.70 -0.75 4.39 4.68 1aj8B1 THR 45 HB 0.08 -0.09 0.16 -0.04 4.32 4.43 1aj8B1 THR 45 HG23 0.03 0.06 -0.17 -0.04 1.22 1.10 1aj8B1 PHE 46 H 0.23 0.19 0.17 -0.55 8.34 8.37 1aj8B1 PHE 46 HA 0.02 0.14 0.41 -0.75 4.62 4.43 1aj8B1 PHE 46 HB2 0.05 0.11 0.16 -0.04 3.15 3.43 1aj8B1 PHE 46 HB3 0.04 -0.12 0.17 -0.04 3.06 3.11 1aj8B1 PHE 46 HD2 -0.07 -0.06 -0.13 -0.04 7.28 6.97 1aj8B1 PHE 46 HE2 -0.16 0.11 0.02 -0.04 7.38 7.30 1aj8B1 PHE 46 HZ -0.02 0.13 0.16 -0.04 7.32 7.54 1aj8B1 GLU 47 H 0.09 0.06 -0.03 -0.55 8.60 8.18 1aj8B1 GLU 47 HA -0.20 0.15 0.37 -0.75 4.29 3.86 1aj8B1 GLU 47 HB2 0.04 -0.06 0.08 -0.04 2.09 2.12 1aj8B1 GLU 47 HB3 0.06 0.09 -0.01 -0.04 1.99 2.09 1aj8B1 GLU 47 HG2 -0.03 0.12 0.07 -0.04 2.34 2.46 1aj8B1 GLU 47 HG3 -0.07 0.07 0.07 -0.04 2.34 2.37 1aj8B1 GLU 48 H 0.00 0.02 -0.33 -0.55 8.60 7.75 1aj8B1 GLU 48 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1aj8B1 GLU 48 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 1aj8B1 GLU 48 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.00 1aj8B1 GLU 48 HG2 -0.07 0.01 -0.05 -0.04 2.34 2.19 1aj8B1 GLU 48 HG3 -0.10 0.01 0.08 -0.04 2.34 2.29 1aj8B1 VAL 49 H -0.05 0.57 -0.06 -0.55 8.24 8.15 1aj8B1 VAL 49 HA -0.01 0.03 0.43 -0.75 4.13 3.82 1aj8B1 VAL 49 HB -0.01 0.08 0.18 -0.04 2.12 2.33 1aj8B1 VAL 49 HG13 0.16 0.00 -0.10 -0.04 0.97 1.00 1aj8B1 VAL 49 HG23 0.07 -0.00 -0.02 -0.04 0.95 0.96 1aj8B1 VAL 50 H -0.38 0.63 -0.13 -0.55 8.24 7.81 1aj8B1 VAL 50 HA -0.59 0.02 0.38 -0.75 4.13 3.18 1aj8B1 VAL 50 HB -0.38 0.08 0.13 -0.04 2.12 1.90 1aj8B1 VAL 50 HG13 -1.56 -0.01 -0.09 -0.04 0.97 -0.73 1aj8B1 VAL 50 HG23 -1.18 0.08 0.01 -0.04 0.95 -0.18 1aj8B1 TYR 51 H -0.11 0.45 -0.15 -0.55 8.29 7.92 1aj8B1 TYR 51 HA -0.35 -0.00 0.38 -0.75 4.56 3.84 1aj8B1 TYR 51 HB2 -0.34 0.02 0.15 -0.04 3.06 2.86 1aj8B1 TYR 51 HB3 -0.14 0.12 0.18 -0.04 2.98 3.11 1aj8B1 TYR 51 HD2 -0.31 0.13 -0.23 -0.04 7.15 6.70 1aj8B1 TYR 51 HE2 -0.24 0.05 -0.11 -0.04 6.85 6.51 1aj8B1 LEU 52 H 0.04 0.49 -0.21 -0.55 8.37 8.14 1aj8B1 LEU 52 HA 0.17 0.15 0.23 -0.75 4.35 4.15 1aj8B1 LEU 52 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 1aj8B1 LEU 52 HB3 0.02 0.08 0.13 -0.04 1.64 1.83 1aj8B1 LEU 52 HG 0.13 0.02 -0.48 -0.04 1.64 1.27 1aj8B1 LEU 52 HD13 0.16 -0.01 -0.33 -0.04 0.93 0.71 1aj8B1 LEU 52 HD23 0.08 0.01 -0.09 -0.04 0.89 0.84 1aj8B1 LEU 53 H -0.10 0.63 -0.13 -0.55 8.37 8.22 1aj8B1 LEU 53 HA 0.02 -0.01 0.34 -0.75 4.35 3.94 1aj8B1 LEU 53 HB2 -0.22 0.11 0.16 -0.04 1.64 1.65 1aj8B1 LEU 53 HB3 0.07 -0.05 -0.07 -0.04 1.64 1.54 1aj8B1 LEU 53 HG -0.09 0.10 -0.00 -0.04 1.64 1.60 1aj8B1 LEU 53 HD13 -0.19 -0.04 -0.23 -0.04 0.93 0.44 1aj8B1 LEU 53 HD23 -0.22 -0.03 -0.04 -0.04 0.89 0.55 1aj8B1 TRP 54 H -0.26 0.57 -0.13 -0.55 7.97 7.61 1aj8B1 TRP 54 HA -0.44 0.05 0.58 -0.75 4.62 4.05 1aj8B1 TRP 54 HB2 -1.48 0.03 0.13 -0.04 3.23 1.87 1aj8B1 TRP 54 HB3 -2.45 -0.05 -0.01 -0.04 3.23 0.67 1aj8B1 TRP 54 HD1 -0.18 -0.09 -0.24 -0.04 7.22 6.68 1aj8B1 TRP 54 HE1 -0.01 0.33 0.20 -0.04 10.20 10.68 1aj8B1 TRP 54 HE3 -0.89 -0.01 -0.04 -0.04 7.59 6.60 1aj8B1 TRP 54 HZ2 0.10 0.01 -0.06 -0.04 7.44 7.45 1aj8B1 TRP 54 HZ3 0.33 0.02 -0.06 -0.04 7.13 7.38 1aj8B1 TRP 54 HH2 0.13 0.08 -0.46 -0.04 7.19 6.90 1aj8B1 TRP 55 H -0.23 0.62 0.07 -0.55 7.97 7.88 1aj8B1 TRP 55 HA -0.17 0.18 0.88 -0.75 4.62 4.77 1aj8B1 TRP 55 HB2 -0.65 0.11 0.11 -0.04 3.23 2.76 1aj8B1 TRP 55 HB3 -0.22 -0.06 0.14 -0.04 3.23 3.06 1aj8B1 TRP 55 HD1 -0.17 0.01 0.01 -0.04 7.22 7.03 1aj8B1 TRP 55 HE1 -0.18 -0.03 -0.04 -0.04 10.20 9.91 1aj8B1 TRP 55 HE3 -1.56 0.12 0.12 -0.04 7.59 6.23 1aj8B1 TRP 55 HZ2 -0.06 -0.02 -0.05 -0.04 7.44 7.27 1aj8B1 TRP 55 HZ3 -1.51 -0.04 -0.02 -0.04 7.13 5.52 1aj8B1 TRP 55 HH2 0.23 0.01 -0.04 -0.04 7.19 7.35 1aj8B1 GLY 56 H 0.03 0.43 -0.27 -0.55 8.43 8.07 1aj8B1 GLY 56 HA2 0.10 0.05 0.33 -0.51 4.01 3.98 1aj8B1 GLY 56 HA3 0.10 -0.00 0.34 -0.51 4.01 3.94 1aj8B1 LYS 57 H 0.22 0.20 -0.29 -0.55 8.42 7.99 1aj8B1 LYS 57 HA 0.19 0.14 0.77 -0.75 4.32 4.67 1aj8B1 LYS 57 HB2 0.13 -0.05 0.06 -0.04 1.87 1.97 1aj8B1 LYS 57 HB3 0.14 0.07 -0.21 -0.04 1.79 1.74 1aj8B1 LYS 57 HG2 0.25 -0.00 -0.16 -0.04 1.46 1.51 1aj8B1 LYS 57 HG3 0.16 0.08 -0.41 -0.04 1.46 1.26 1aj8B1 LYS 57 HD2 0.08 -0.03 -0.06 -0.04 1.69 1.64 1aj8B1 LYS 57 HD3 0.11 0.05 -0.07 -0.04 1.68 1.74 1aj8B1 LYS 57 HE2 0.10 0.05 -0.04 -0.04 2.99 3.07 1aj8B1 LYS 57 HE3 0.16 -0.08 -0.09 -0.04 2.99 2.94 1aj8B1 LEU 58 H 0.09 0.12 0.11 -0.55 8.37 8.14 1aj8B1 LEU 58 HA -0.05 0.07 0.46 -0.75 4.35 4.08 1aj8B1 LEU 58 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.65 1aj8B1 LEU 58 HB3 -0.10 0.06 0.02 -0.04 1.64 1.58 1aj8B1 LEU 58 HG -0.36 0.01 0.03 -0.04 1.64 1.28 1aj8B1 LEU 58 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 1aj8B1 LEU 58 HD23 -0.30 -0.00 -0.04 -0.04 0.89 0.51 1aj8B1 PRO 59 HA -0.36 0.10 0.48 -0.51 4.44 4.15 1aj8B1 PRO 59 HB2 -0.66 -0.06 -0.02 -0.04 2.28 1.50 1aj8B1 PRO 59 HB3 -2.34 0.07 0.01 -0.04 2.02 -0.28 1aj8B1 PRO 59 HG2 -0.29 -0.00 0.02 -0.04 2.03 1.72 1aj8B1 PRO 59 HG3 -0.47 0.02 0.07 -0.04 2.03 1.61 1aj8B1 PRO 59 HD2 -0.16 0.03 0.20 -0.04 3.68 3.71 1aj8B1 PRO 59 HD3 -0.14 0.23 0.22 -0.04 3.65 3.92 1aj8B1 SER 60 H -0.21 0.03 0.16 -0.55 8.46 7.89 1aj8B1 SER 60 HA -0.08 0.24 0.58 -0.75 4.49 4.47 1aj8B1 SER 60 HB2 -0.05 0.00 0.18 -0.04 3.95 4.03 1aj8B1 SER 60 HB3 -0.06 0.16 0.12 -0.04 3.93 4.11 1aj8B1 LEU 61 H -0.06 0.21 0.15 -0.55 8.37 8.13 1aj8B1 LEU 61 HA -0.06 0.13 0.36 -0.75 4.35 4.03 1aj8B1 LEU 61 HB2 -0.03 -0.01 0.20 -0.04 1.64 1.76 1aj8B1 LEU 61 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.61 1aj8B1 LEU 61 HG -0.02 0.04 0.02 -0.04 1.64 1.63 1aj8B1 LEU 61 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1aj8B1 LEU 61 HD23 -0.02 0.02 0.04 -0.04 0.89 0.89 1aj8B1 SER 62 H -0.05 0.09 -0.09 -0.55 8.46 7.86 1aj8B1 SER 62 HA -0.03 0.11 0.39 -0.75 4.49 4.21 1aj8B1 SER 62 HB2 -0.03 0.06 0.07 -0.04 3.95 4.02 1aj8B1 SER 62 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.89 1aj8B1 GLU 63 H -0.10 -0.00 -0.25 -0.55 8.60 7.70 1aj8B1 GLU 63 HA -0.06 0.10 0.41 -0.75 4.29 3.99 1aj8B1 GLU 63 HB2 -0.30 -0.21 0.19 -0.04 2.09 1.74 1aj8B1 GLU 63 HB3 -0.37 0.11 0.02 -0.04 1.99 1.72 1aj8B1 GLU 63 HG2 -0.06 0.09 0.04 -0.04 2.34 2.37 1aj8B1 GLU 63 HG3 -0.08 -0.08 0.05 -0.04 2.34 2.20 1aj8B1 LEU 64 H -0.18 0.61 -0.19 -0.55 8.37 8.06 1aj8B1 LEU 64 HA -0.08 0.04 0.40 -0.75 4.35 3.96 1aj8B1 LEU 64 HB2 -0.18 0.04 0.01 -0.04 1.64 1.46 1aj8B1 LEU 64 HB3 -0.08 0.12 0.08 -0.04 1.64 1.71 1aj8B1 LEU 64 HG -0.00 0.00 -0.23 -0.04 1.64 1.37 1aj8B1 LEU 64 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 1aj8B1 LEU 64 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1aj8B1 GLU 65 H -0.03 0.51 -0.10 -0.55 8.60 8.43 1aj8B1 GLU 65 HA 0.01 0.02 0.39 -0.75 4.29 3.95 1aj8B1 GLU 65 HB2 -0.01 0.17 0.16 -0.04 2.09 2.37 1aj8B1 GLU 65 HB3 -0.00 0.03 0.00 -0.04 1.99 1.98 1aj8B1 GLU 65 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1aj8B1 GLU 65 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 1aj8B1 ASN 66 H 0.02 0.56 -0.14 -0.55 8.53 8.41 1aj8B1 ASN 66 HA 0.03 0.04 0.44 -0.75 4.76 4.52 1aj8B1 ASN 66 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 1aj8B1 ASN 66 HB3 0.03 0.08 0.15 -0.04 2.79 3.02 1aj8B1 ASN 66 HD21 0.03 0.01 -0.01 -0.04 7.03 7.03 1aj8B1 ASN 66 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 1aj8B1 PHE 67 H 0.20 0.54 -0.12 -0.55 8.34 8.40 1aj8B1 PHE 67 HA 0.06 0.02 0.42 -0.75 4.62 4.37 1aj8B1 PHE 67 HB2 0.17 0.08 0.16 -0.04 3.15 3.51 1aj8B1 PHE 67 HB3 0.07 0.06 0.17 -0.04 3.06 3.32 1aj8B1 PHE 67 HD2 0.11 -0.01 0.00 -0.04 7.28 7.34 1aj8B1 PHE 67 HE2 0.11 0.02 0.00 -0.04 7.38 7.47 1aj8B1 PHE 67 HZ -0.69 0.02 -0.09 -0.04 7.32 6.52 1aj8B1 LYS 68 H 0.09 0.70 -0.08 -0.55 8.42 8.58 1aj8B1 LYS 68 HA -0.16 -0.05 0.42 -0.75 4.32 3.79 1aj8B1 LYS 68 HB2 0.01 0.14 0.11 -0.04 1.87 2.09 1aj8B1 LYS 68 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 1aj8B1 LYS 68 HG2 0.04 -0.12 0.03 -0.04 1.46 1.36 1aj8B1 LYS 68 HG3 0.05 0.28 -0.03 -0.04 1.46 1.72 1aj8B1 LYS 68 HD2 0.03 -0.07 0.03 -0.04 1.69 1.63 1aj8B1 LYS 68 HD3 0.03 -0.10 -0.03 -0.04 1.68 1.53 1aj8B1 LYS 68 HE2 0.01 0.06 -0.06 -0.04 2.99 2.96 1aj8B1 LYS 68 HE3 0.02 0.06 -0.02 -0.04 2.99 3.00 1aj8B1 LYS 69 H 0.01 0.39 -0.43 -0.55 8.42 7.83 1aj8B1 LYS 69 HA 0.01 0.02 0.46 -0.75 4.32 4.05 1aj8B1 LYS 69 HB2 0.02 0.12 0.17 -0.04 1.87 2.13 1aj8B1 LYS 69 HB3 0.03 0.12 0.18 -0.04 1.79 2.08 1aj8B1 LYS 69 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1aj8B1 LYS 69 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1aj8B1 LYS 69 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1aj8B1 LYS 69 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1aj8B1 LYS 69 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1aj8B1 LYS 69 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1aj8B1 GLU 70 H 0.01 0.52 -0.00 -0.55 8.60 8.58 1aj8B1 GLU 70 HA 0.03 0.01 0.37 -0.75 4.29 3.94 1aj8B1 GLU 70 HB2 0.02 0.08 0.14 -0.04 2.09 2.28 1aj8B1 GLU 70 HB3 0.09 -0.03 0.03 -0.04 1.99 2.04 1aj8B1 GLU 70 HG2 0.07 -0.06 0.03 -0.04 2.34 2.34 1aj8B1 GLU 70 HG3 0.09 0.42 0.13 -0.04 2.34 2.93 1aj8B1 LEU 71 H -0.19 0.50 -0.17 -0.55 8.37 7.96 1aj8B1 LEU 71 HA -0.05 0.10 0.41 -0.75 4.35 4.06 1aj8B1 LEU 71 HB2 -0.24 0.04 0.17 -0.04 1.64 1.57 1aj8B1 LEU 71 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.45 1aj8B1 LEU 71 HG -0.80 0.04 0.04 -0.04 1.64 0.87 1aj8B1 LEU 71 HD13 -0.71 -0.04 -0.04 -0.04 0.93 0.10 1aj8B1 LEU 71 HD23 -0.14 0.02 0.02 -0.04 0.89 0.75 1aj8B1 ALA 72 H -0.02 0.56 -0.06 -0.55 8.40 8.34 1aj8B1 ALA 72 HA 0.07 0.01 0.39 -0.75 4.34 4.05 1aj8B1 ALA 72 HB3 0.03 -0.00 0.16 -0.04 1.41 1.56 1aj8B1 LYS 73 H 0.03 0.52 -0.29 -0.55 8.42 8.12 1aj8B1 LYS 73 HA 0.05 0.00 0.47 -0.75 4.32 4.09 1aj8B1 LYS 73 HB2 0.04 0.12 0.05 -0.04 1.87 2.04 1aj8B1 LYS 73 HB3 0.04 -0.08 0.11 -0.04 1.79 1.82 1aj8B1 LYS 73 HG2 0.03 0.27 0.10 -0.04 1.46 1.81 1aj8B1 LYS 73 HG3 0.03 -0.09 -0.03 -0.04 1.46 1.34 1aj8B1 LYS 73 HD2 0.03 -0.03 0.03 -0.04 1.69 1.69 1aj8B1 LYS 73 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1aj8B1 LYS 73 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1aj8B1 LYS 73 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 1aj8B1 SER 74 H 0.06 0.46 -0.53 -0.55 8.46 7.89 1aj8B1 SER 74 HA 0.08 0.12 0.88 -0.75 4.49 4.81 1aj8B1 SER 74 HB2 0.09 0.10 0.07 -0.04 3.95 4.16 1aj8B1 SER 74 HB3 0.09 -0.10 0.17 -0.04 3.93 4.04 1aj8B1 ARG 75 H 0.09 0.28 -0.22 -0.55 8.46 8.06 1aj8B1 ARG 75 HA 0.13 0.15 0.24 -0.75 4.34 4.11 1aj8B1 ARG 75 HB2 0.10 -0.02 0.02 -0.04 1.90 1.96 1aj8B1 ARG 75 HB3 0.11 -0.08 0.05 -0.04 1.80 1.85 1aj8B1 ARG 75 HG2 0.16 0.05 0.03 -0.04 1.67 1.87 1aj8B1 ARG 75 HG3 0.10 0.13 0.13 -0.04 1.67 1.99 1aj8B1 ARG 75 HD2 0.09 -0.01 -0.07 -0.04 3.22 3.19 1aj8B1 ARG 75 HD3 0.10 -0.07 -0.03 -0.04 3.22 3.18 1aj8B1 GLY 76 H 0.10 0.07 -0.25 -0.55 8.43 7.81 1aj8B1 GLY 76 HA2 0.16 0.02 0.41 -0.51 4.01 4.09 1aj8B1 GLY 76 HA3 0.12 -0.01 0.22 -0.51 4.01 3.83 1aj8B1 LEU 77 H 0.19 0.13 0.14 -0.55 8.37 8.28 1aj8B1 LEU 77 HA 0.12 0.27 0.93 -0.75 4.35 4.91 1aj8B1 LEU 77 HB2 0.16 -0.05 0.03 -0.04 1.64 1.74 1aj8B1 LEU 77 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 1aj8B1 LEU 77 HG 0.23 0.05 -0.13 -0.04 1.64 1.75 1aj8B1 LEU 77 HD13 0.24 -0.02 -0.19 -0.04 0.93 0.92 1aj8B1 LEU 77 HD23 0.15 0.05 -0.12 -0.04 0.89 0.93 1aj8B1 PRO 78 HA 0.04 0.10 0.47 -0.51 4.44 4.53 1aj8B1 PRO 78 HB2 0.07 -0.16 0.02 -0.04 2.28 2.16 1aj8B1 PRO 78 HB3 0.04 0.07 0.11 -0.04 2.02 2.21 1aj8B1 PRO 78 HG2 0.06 0.06 0.06 -0.04 2.03 2.18 1aj8B1 PRO 78 HG3 0.06 0.12 0.05 -0.04 2.03 2.22 1aj8B1 PRO 78 HD2 0.10 0.04 0.18 -0.04 3.68 3.97 1aj8B1 PRO 78 HD3 0.09 0.33 0.22 -0.04 3.65 4.25 1aj8B1 LYS 79 H 0.01 0.19 0.19 -0.55 8.42 8.25 1aj8B1 LYS 79 HA -0.06 0.12 0.38 -0.75 4.32 4.01 1aj8B1 LYS 79 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 1aj8B1 LYS 79 HB3 0.00 -0.02 0.09 -0.04 1.79 1.83 1aj8B1 LYS 79 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1aj8B1 LYS 79 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.31 1aj8B1 LYS 79 HD2 -0.08 -0.01 0.08 -0.04 1.69 1.63 1aj8B1 LYS 79 HD3 -0.04 0.03 0.04 -0.04 1.68 1.66 1aj8B1 LYS 79 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 1aj8B1 LYS 79 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1aj8B1 GLU 80 H 0.05 0.08 -0.24 -0.55 8.60 7.94 1aj8B1 GLU 80 HA 0.03 0.10 0.37 -0.75 4.29 4.03 1aj8B1 GLU 80 HB2 0.26 0.07 -0.12 -0.04 2.09 2.27 1aj8B1 GLU 80 HB3 0.12 0.05 0.05 -0.04 1.99 2.17 1aj8B1 GLU 80 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1aj8B1 GLU 80 HG3 0.06 -0.18 0.03 -0.04 2.34 2.21 1aj8B1 VAL 81 H 0.10 0.30 -0.36 -0.55 8.24 7.73 1aj8B1 VAL 81 HA 0.07 0.08 0.47 -0.75 4.13 4.00 1aj8B1 VAL 81 HB 0.10 0.15 0.05 -0.04 2.12 2.39 1aj8B1 VAL 81 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 1aj8B1 VAL 81 HG23 0.25 -0.01 -0.02 -0.04 0.95 1.12 1aj8B1 ILE 82 H -0.01 0.39 -0.13 -0.55 8.25 7.96 1aj8B1 ILE 82 HA 0.03 0.06 0.35 -0.75 4.18 3.86 1aj8B1 ILE 82 HB -0.12 0.09 0.07 -0.04 1.89 1.89 1aj8B1 ILE 82 HG12 -0.18 -0.01 -0.06 -0.04 1.49 1.21 1aj8B1 ILE 82 HG13 -0.10 0.13 -0.11 -0.04 1.21 1.08 1aj8B1 ILE 82 HG23 -0.15 0.00 -0.05 -0.04 0.93 0.70 1aj8B1 ILE 82 HD13 -0.66 -0.01 -0.06 -0.04 0.88 0.12 1aj8B1 GLU 83 H -0.03 0.39 -0.36 -0.55 8.60 8.05 1aj8B1 GLU 83 HA -0.02 0.05 0.36 -0.75 4.29 3.92 1aj8B1 GLU 83 HB2 -0.03 0.07 0.13 -0.04 2.09 2.22 1aj8B1 GLU 83 HB3 -0.04 -0.01 -0.07 -0.04 1.99 1.83 1aj8B1 GLU 83 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1aj8B1 GLU 83 HG3 -0.02 0.02 -0.00 -0.04 2.34 2.29 1aj8B1 ILE 84 H -0.15 0.36 -0.27 -0.55 8.25 7.64 1aj8B1 ILE 84 HA -0.17 0.03 0.39 -0.75 4.18 3.68 1aj8B1 ILE 84 HB -0.35 0.14 0.14 -0.04 1.89 1.78 1aj8B1 ILE 84 HG12 -0.57 0.31 0.14 -0.04 1.49 1.32 1aj8B1 ILE 84 HG13 -2.04 -0.07 0.01 -0.04 1.21 -0.94 1aj8B1 ILE 84 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.44 1aj8B1 ILE 84 HD13 -0.34 -0.02 -0.03 -0.04 0.88 0.45 1aj8B1 MET 85 H -0.02 0.44 -0.26 -0.55 8.47 8.08 1aj8B1 MET 85 HA 0.01 -0.02 0.38 -0.75 4.52 4.14 1aj8B1 MET 85 HB2 0.13 0.15 0.16 -0.04 2.15 2.55 1aj8B1 MET 85 HB3 0.33 0.00 -0.02 -0.04 2.03 2.30 1aj8B1 MET 85 HG2 0.05 -0.06 -0.03 -0.04 2.63 2.55 1aj8B1 MET 85 HG3 0.04 0.14 -0.01 -0.04 2.56 2.69 1aj8B1 MET 85 HE3 0.36 0.04 -0.15 -0.04 2.10 2.31 1aj8B1 GLU 86 H 0.06 0.48 -0.20 -0.55 8.60 8.39 1aj8B1 GLU 86 HA 0.13 0.06 0.38 -0.75 4.29 4.11 1aj8B1 GLU 86 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 1aj8B1 GLU 86 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 1aj8B1 GLU 86 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1aj8B1 GLU 86 HG3 0.07 0.01 0.01 -0.04 2.34 2.39 1aj8B1 ALA 87 H 0.02 0.24 -0.64 -0.55 8.40 7.47 1aj8B1 ALA 87 HA 0.03 0.07 0.63 -0.75 4.34 4.31 1aj8B1 ALA 87 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 1aj8B1 LEU 88 H 0.09 0.32 -0.22 -0.55 8.37 8.02 1aj8B1 LEU 88 HA 0.01 0.00 0.48 -0.75 4.35 4.09 1aj8B1 LEU 88 HB2 0.08 0.12 0.02 -0.04 1.64 1.82 1aj8B1 LEU 88 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.49 1aj8B1 LEU 88 HG -0.11 0.23 0.08 -0.04 1.64 1.80 1aj8B1 LEU 88 HD13 -0.58 -0.03 -0.01 -0.04 0.93 0.27 1aj8B1 LEU 88 HD23 -0.11 -0.04 -0.06 -0.04 0.89 0.64 1aj8B1 PRO 89 HA 0.09 0.08 0.47 -0.51 4.44 4.56 1aj8B1 PRO 89 HB2 0.08 -0.10 0.01 -0.04 2.28 2.24 1aj8B1 PRO 89 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1aj8B1 PRO 89 HG2 0.02 -0.01 0.07 -0.04 2.03 2.06 1aj8B1 PRO 89 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1aj8B1 PRO 89 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 1aj8B1 PRO 89 HD3 0.02 0.18 0.23 -0.04 3.65 4.03 1aj8B1 LYS 90 H 0.08 0.15 0.20 -0.55 8.42 8.29 1aj8B1 LYS 90 HA 0.05 0.17 0.39 -0.75 4.32 4.18 1aj8B1 LYS 90 HB2 -0.01 -0.11 0.10 -0.04 1.87 1.81 1aj8B1 LYS 90 HB3 -0.11 0.15 0.18 -0.04 1.79 1.97 1aj8B1 LYS 90 HG2 0.02 -0.03 0.15 -0.04 1.46 1.55 1aj8B1 LYS 90 HG3 -0.04 -0.03 0.09 -0.04 1.46 1.44 1aj8B1 LYS 90 HD2 -0.22 0.07 0.19 -0.04 1.69 1.70 1aj8B1 LYS 90 HD3 -0.08 0.06 0.00 -0.04 1.68 1.63 1aj8B1 LYS 90 HE2 -0.04 -0.10 0.03 -0.04 2.99 2.84 1aj8B1 LYS 90 HE3 -0.10 0.10 0.03 -0.04 2.99 2.98 1aj8B1 ASN 91 H 0.10 -0.01 -0.40 -0.55 8.53 7.67 1aj8B1 ASN 91 HA 0.10 0.18 0.56 -0.75 4.76 4.85 1aj8B1 ASN 91 HB2 0.07 -0.02 0.11 -0.04 2.88 3.00 1aj8B1 ASN 91 HB3 0.05 -0.00 0.03 -0.04 2.79 2.82 1aj8B1 ASN 91 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1aj8B1 ASN 91 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 1aj8B1 THR 92 H 0.32 0.54 -0.51 -0.55 8.28 8.08 1aj8B1 THR 92 HA 0.07 -0.05 0.47 -0.75 4.39 4.13 1aj8B1 THR 92 HB 0.29 0.07 -0.02 -0.04 4.32 4.63 1aj8B1 THR 92 HG23 -0.07 -0.00 -0.16 -0.04 1.22 0.94 1aj8B1 HIS 93 H 0.06 0.06 0.18 -0.55 8.41 8.17 1aj8B1 HIS 93 HA 0.16 0.22 0.48 -0.75 4.63 4.74 1aj8B1 HIS 93 HB2 0.03 -0.10 0.16 -0.04 3.26 3.32 1aj8B1 HIS 93 HB3 0.05 -0.06 0.09 -0.04 3.20 3.24 1aj8B1 HIS 93 HD2 0.08 0.17 -0.14 -0.04 6.97 7.03 1aj8B1 HIS 93 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1aj8B1 PRO 94 HA 0.14 0.12 0.35 -0.51 4.44 4.55 1aj8B1 PRO 94 HB2 0.12 -0.06 0.14 -0.04 2.28 2.44 1aj8B1 PRO 94 HB3 0.26 0.05 0.06 -0.04 2.02 2.35 1aj8B1 PRO 94 HG2 0.15 0.13 -0.07 -0.04 2.03 2.20 1aj8B1 PRO 94 HG3 0.42 0.13 0.04 -0.04 2.03 2.57 1aj8B1 PRO 94 HD2 0.09 0.06 0.25 -0.04 3.68 4.04 1aj8B1 PRO 94 HD3 0.25 0.25 0.24 -0.04 3.65 4.36 1aj8B1 MET 95 H 0.07 0.15 -0.16 -0.55 8.47 7.98 1aj8B1 MET 95 HA 0.01 0.07 0.41 -0.75 4.52 4.25 1aj8B1 MET 95 HB2 0.04 0.01 0.04 -0.04 2.15 2.20 1aj8B1 MET 95 HB3 0.01 0.07 -0.08 -0.04 2.03 1.99 1aj8B1 MET 95 HG2 0.02 -0.07 -0.07 -0.04 2.63 2.46 1aj8B1 MET 95 HG3 -0.00 0.05 -0.09 -0.04 2.56 2.48 1aj8B1 MET 95 HE3 0.01 0.02 -0.12 -0.04 2.10 1.97 1aj8B1 GLY 96 H 0.03 0.18 -0.20 -0.55 8.43 7.90 1aj8B1 GLY 96 HA2 -0.04 0.04 0.43 -0.51 4.01 3.92 1aj8B1 GLY 96 HA3 -0.04 0.06 0.27 -0.51 4.01 3.79 1aj8B1 ALA 97 H -0.17 0.52 -0.24 -0.55 8.40 7.97 1aj8B1 ALA 97 HA -0.40 0.05 0.38 -0.75 4.34 3.61 1aj8B1 ALA 97 HB3 -1.16 0.05 -0.06 -0.04 1.41 0.19 1aj8B1 LEU 98 H -0.16 0.66 -0.12 -0.55 8.37 8.20 1aj8B1 LEU 98 HA -0.07 0.03 0.33 -0.75 4.35 3.88 1aj8B1 LEU 98 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 1aj8B1 LEU 98 HB3 -0.01 0.05 0.12 -0.04 1.64 1.77 1aj8B1 LEU 98 HG 0.06 -0.03 -0.23 -0.04 1.64 1.39 1aj8B1 LEU 98 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.95 1aj8B1 LEU 98 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1aj8B1 ARG 99 H -0.06 0.49 -0.33 -0.55 8.46 8.01 1aj8B1 ARG 99 HA -0.00 -0.04 0.37 -0.75 4.34 3.91 1aj8B1 ARG 99 HB2 -0.03 0.08 0.11 -0.04 1.90 2.01 1aj8B1 ARG 99 HB3 -0.05 0.19 0.16 -0.04 1.80 2.05 1aj8B1 ARG 99 HG2 -0.03 -0.06 -0.04 -0.04 1.67 1.50 1aj8B1 ARG 99 HG3 -0.04 -0.03 -0.01 -0.04 1.67 1.56 1aj8B1 ARG 99 HD2 -0.04 0.07 -0.08 -0.04 3.22 3.13 1aj8B1 ARG 99 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.04 1aj8B1 THR 100 H -0.09 0.49 -0.17 -0.55 8.28 7.96 1aj8B1 THR 100 HA -0.03 0.00 0.39 -0.75 4.39 4.01 1aj8B1 THR 100 HB -0.14 0.14 0.12 -0.04 4.32 4.40 1aj8B1 THR 100 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 1aj8B1 ILE 101 H -0.08 0.58 -0.17 -0.55 8.25 8.03 1aj8B1 ILE 101 HA 0.03 0.02 0.40 -0.75 4.18 3.89 1aj8B1 ILE 101 HB -0.01 0.06 0.09 -0.04 1.89 1.99 1aj8B1 ILE 101 HG12 -0.19 0.34 0.03 -0.04 1.49 1.62 1aj8B1 ILE 101 HG13 -0.09 -0.01 -0.07 -0.04 1.21 0.99 1aj8B1 ILE 101 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.82 1aj8B1 ILE 101 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1aj8B1 ILE 102 H 0.05 0.73 -0.09 -0.55 8.25 8.39 1aj8B1 ILE 102 HA 0.17 0.02 0.43 -0.75 4.18 4.05 1aj8B1 ILE 102 HB 0.09 0.09 0.09 -0.04 1.89 2.13 1aj8B1 ILE 102 HG12 0.16 -0.04 -0.01 -0.04 1.49 1.56 1aj8B1 ILE 102 HG13 0.09 0.24 0.08 -0.04 1.21 1.58 1aj8B1 ILE 102 HG23 0.25 -0.03 -0.09 -0.04 0.93 1.02 1aj8B1 ILE 102 HD13 0.12 -0.04 -0.12 -0.04 0.88 0.81 1aj8B1 SER 103 H 0.05 0.53 -0.26 -0.55 8.46 8.24 1aj8B1 SER 103 HA 0.04 -0.04 0.34 -0.75 4.49 4.07 1aj8B1 SER 103 HB2 0.02 0.10 0.12 -0.04 3.95 4.15 1aj8B1 SER 103 HB3 0.03 0.17 0.13 -0.04 3.93 4.21 1aj8B1 TYR 104 H 0.13 0.54 -0.19 -0.55 8.29 8.21 1aj8B1 TYR 104 HA -0.06 0.01 0.45 -0.75 4.56 4.20 1aj8B1 TYR 104 HB2 -0.04 0.06 0.10 -0.04 3.06 3.15 1aj8B1 TYR 104 HB3 -0.02 0.13 0.16 -0.04 2.98 3.20 1aj8B1 TYR 104 HD2 -0.02 0.02 -0.08 -0.04 7.15 7.03 1aj8B1 TYR 104 HE2 -0.01 -0.07 -0.21 -0.04 6.85 6.52 1aj8B1 LEU 105 H 0.07 0.65 -0.11 -0.55 8.37 8.43 1aj8B1 LEU 105 HA -0.10 -0.03 0.37 -0.75 4.35 3.84 1aj8B1 LEU 105 HB2 0.13 0.14 0.20 -0.04 1.64 2.07 1aj8B1 LEU 105 HB3 0.13 -0.06 -0.07 -0.04 1.64 1.60 1aj8B1 LEU 105 HG 0.14 0.02 0.01 -0.04 1.64 1.77 1aj8B1 LEU 105 HD13 0.20 -0.01 -0.06 -0.04 0.93 1.02 1aj8B1 LEU 105 HD23 0.10 -0.01 0.02 -0.04 0.89 0.95 1aj8B1 GLY 106 H -0.35 0.47 -0.39 -0.55 8.43 7.61 1aj8B1 GLY 106 HA2 -2.01 -0.07 0.47 -0.51 4.01 1.89 1aj8B1 GLY 106 HA3 -0.90 0.02 0.32 -0.51 4.01 2.95 1aj8B1 ASN 107 H -0.30 0.38 -0.14 -0.55 8.53 7.92 1aj8B1 ASN 107 HA -0.18 -0.00 0.38 -0.75 4.76 4.20 1aj8B1 ASN 107 HB2 -0.41 0.17 0.20 -0.04 2.88 2.80 1aj8B1 ASN 107 HB3 -0.20 -0.07 0.00 -0.04 2.79 2.48 1aj8B1 ASN 107 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 1aj8B1 ASN 107 HD22 0.03 -0.03 0.00 -0.04 7.74 7.71 1aj8B1 ILE 108 H -0.41 0.44 -0.20 -0.55 8.25 7.53 1aj8B1 ILE 108 HA -0.19 0.10 0.59 -0.75 4.18 3.93 1aj8B1 ILE 108 HB -0.14 -0.09 0.11 -0.04 1.89 1.72 1aj8B1 ILE 108 HG12 -0.29 0.15 0.13 -0.04 1.49 1.44 1aj8B1 ILE 108 HG13 -0.12 0.01 -0.20 -0.04 1.21 0.85 1aj8B1 ILE 108 HG23 -0.57 0.02 -0.05 -0.04 0.93 0.29 1aj8B1 ILE 108 HD13 -0.04 -0.04 -0.03 -0.04 0.88 0.72 1aj8B1 ASP 109 H -0.24 0.35 -0.42 -0.55 8.40 7.54 1aj8B1 ASP 109 HA -0.04 0.03 0.65 -0.75 4.63 4.52 1aj8B1 ASP 109 HB2 -0.12 0.23 0.14 -0.04 2.71 2.92 1aj8B1 ASP 109 HB3 -0.15 0.05 0.20 -0.04 2.70 2.75 1aj8B1 ASP 110 H -0.01 0.18 0.20 -0.55 8.40 8.23 1aj8B1 ASP 110 HA -0.02 0.16 0.41 -0.75 4.63 4.43 1aj8B1 ASP 110 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 1aj8B1 ASP 110 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1aj8B1 SER 111 H 0.03 0.05 -0.46 -0.55 8.46 7.54 1aj8B1 SER 111 HA 0.03 0.20 0.84 -0.75 4.49 4.80 1aj8B1 SER 111 HB2 0.07 0.01 0.01 -0.04 3.95 4.00 1aj8B1 SER 111 HB3 0.04 0.01 0.16 -0.04 3.93 4.09 1aj8B1 GLY 112 H 0.00 0.64 -0.25 -0.55 8.43 8.27 1aj8B1 GLY 112 HA2 0.20 -0.10 0.43 -0.51 4.01 4.02 1aj8B1 GLY 112 HA3 -0.08 0.45 0.40 -0.51 4.01 4.27 1aj8B1 ASP 113 H 0.02 0.05 -0.41 -0.55 8.40 7.51 1aj8B1 ASP 113 HA 0.03 0.15 0.89 -0.75 4.63 4.95 1aj8B1 ASP 113 HB2 -0.00 0.01 -0.04 -0.04 2.71 2.64 1aj8B1 ASP 113 HB3 0.00 0.01 0.06 -0.04 2.70 2.72 1aj8B1 ILE 114 H 0.04 0.04 -0.21 -0.55 8.25 7.57 1aj8B1 ILE 114 HA 0.01 0.11 0.40 -0.75 4.18 3.94 1aj8B1 ILE 114 HB 0.03 0.05 0.12 -0.04 1.89 2.05 1aj8B1 ILE 114 HG12 0.01 0.05 0.05 -0.04 1.49 1.56 1aj8B1 ILE 114 HG13 0.02 -0.10 0.08 -0.04 1.21 1.17 1aj8B1 ILE 114 HG23 0.00 0.02 -0.18 -0.04 0.93 0.74 1aj8B1 ILE 114 HD13 0.01 -0.02 0.07 -0.04 0.88 0.90 1aj8B1 PRO 115 HA 0.00 0.25 0.32 -0.51 4.44 4.51 1aj8B1 PRO 115 HB2 -0.01 -0.06 0.06 -0.04 2.28 2.23 1aj8B1 PRO 115 HB3 -0.01 0.24 0.22 -0.04 2.02 2.43 1aj8B1 PRO 115 HG2 -0.00 -0.04 0.11 -0.04 2.03 2.05 1aj8B1 PRO 115 HG3 -0.00 0.08 0.13 -0.04 2.03 2.21 1aj8B1 PRO 115 HD2 -0.00 0.01 0.19 -0.04 3.68 3.84 1aj8B1 PRO 115 HD3 0.00 0.10 0.25 -0.04 3.65 3.96 1aj8B1 VAL 116 H -0.01 0.50 0.07 -0.55 8.24 8.26 1aj8B1 VAL 116 HA -0.02 -0.10 0.31 -0.75 4.13 3.57 1aj8B1 VAL 116 HB -0.04 -0.05 -0.11 -0.04 2.12 1.88 1aj8B1 VAL 116 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 1aj8B1 VAL 116 HG23 -0.02 0.06 0.05 -0.04 0.95 1.00 1aj8B1 THR 117 H -0.07 0.12 0.23 -0.55 8.28 8.01 1aj8B1 THR 117 HA -0.07 0.30 0.63 -0.75 4.39 4.49 1aj8B1 THR 117 HB -0.05 0.05 0.14 -0.04 4.32 4.41 1aj8B1 THR 117 HG23 -0.03 0.11 -0.16 -0.04 1.22 1.10 1aj8B1 PRO 118 HA -0.36 0.05 0.46 -0.51 4.44 4.08 1aj8B1 PRO 118 HB2 -0.07 -0.05 0.11 -0.04 2.28 2.23 1aj8B1 PRO 118 HB3 -0.15 0.11 0.08 -0.04 2.02 2.02 1aj8B1 PRO 118 HG2 -0.11 0.06 0.12 -0.04 2.03 2.06 1aj8B1 PRO 118 HG3 -0.14 0.26 0.07 -0.04 2.03 2.18 1aj8B1 PRO 118 HD2 -0.08 0.07 0.20 -0.04 3.68 3.83 1aj8B1 PRO 118 HD3 -0.11 0.28 0.09 -0.04 3.65 3.88 1aj8B1 GLU 119 H -0.06 0.17 -0.08 -0.55 8.60 8.09 1aj8B1 GLU 119 HA 0.11 0.11 0.45 -0.75 4.29 4.21 1aj8B1 GLU 119 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 1aj8B1 GLU 119 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1aj8B1 GLU 119 HG2 0.07 -0.02 -0.14 -0.04 2.34 2.21 1aj8B1 GLU 119 HG3 0.13 0.01 0.05 -0.04 2.34 2.49 1aj8B1 GLU 120 H -0.07 0.13 -0.18 -0.55 8.60 7.93 1aj8B1 GLU 120 HA -0.04 0.06 0.46 -0.75 4.29 4.02 1aj8B1 GLU 120 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 1aj8B1 GLU 120 HB3 -0.06 0.01 0.10 -0.04 1.99 2.00 1aj8B1 GLU 120 HG2 -0.04 -0.09 0.08 -0.04 2.34 2.24 1aj8B1 GLU 120 HG3 -0.02 0.05 0.01 -0.04 2.34 2.33 1aj8B1 VAL 121 H -0.22 0.59 -0.16 -0.55 8.24 7.91 1aj8B1 VAL 121 HA -0.20 -0.02 0.41 -0.75 4.13 3.57 1aj8B1 VAL 121 HB -0.50 0.18 0.13 -0.04 2.12 1.89 1aj8B1 VAL 121 HG13 -0.30 -0.02 -0.11 -0.04 0.97 0.49 1aj8B1 VAL 121 HG23 -0.09 -0.00 -0.09 -0.04 0.95 0.73 1aj8B1 TYR 122 H -0.42 0.44 -0.15 -0.55 8.29 7.61 1aj8B1 TYR 122 HA -0.83 0.04 0.44 -0.75 4.56 3.46 1aj8B1 TYR 122 HB2 -0.03 0.10 0.13 -0.04 3.06 3.22 1aj8B1 TYR 122 HB3 -0.02 -0.04 0.00 -0.04 2.98 2.87 1aj8B1 TYR 122 HD2 -0.89 -0.06 -0.04 -0.04 7.15 6.12 1aj8B1 TYR 122 HE2 -0.59 -0.03 -0.06 -0.04 6.85 6.13 1aj8B1 ARG 123 H -0.00 0.39 -0.20 -0.55 8.46 8.09 1aj8B1 ARG 123 HA 0.14 0.03 0.40 -0.75 4.34 4.15 1aj8B1 ARG 123 HB2 0.04 0.15 0.20 -0.04 1.90 2.25 1aj8B1 ARG 123 HB3 -0.02 0.05 0.12 -0.04 1.80 1.91 1aj8B1 ARG 123 HG2 0.08 -0.02 0.05 -0.04 1.67 1.73 1aj8B1 ARG 123 HG3 0.07 -0.01 0.02 -0.04 1.67 1.72 1aj8B1 ARG 123 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.11 1aj8B1 ARG 123 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1aj8B1 ILE 124 H -0.22 0.65 -0.03 -0.55 8.25 8.09 1aj8B1 ILE 124 HA -0.15 0.05 0.51 -0.75 4.18 3.83 1aj8B1 ILE 124 HB -0.89 0.06 0.08 -0.04 1.89 1.11 1aj8B1 ILE 124 HG12 -0.08 -0.05 0.01 -0.04 1.49 1.32 1aj8B1 ILE 124 HG13 -0.17 0.29 0.13 -0.04 1.21 1.42 1aj8B1 ILE 124 HG23 -0.57 -0.03 -0.05 -0.04 0.93 0.24 1aj8B1 ILE 124 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.77 1aj8B1 GLY 125 H -0.45 0.53 -0.28 -0.55 8.43 7.68 1aj8B1 GLY 125 HA2 -0.17 -0.06 0.38 -0.51 4.01 3.65 1aj8B1 GLY 125 HA3 -0.31 0.10 0.33 -0.51 4.01 3.61 1aj8B1 ILE 126 H 0.16 0.54 -0.29 -0.55 8.25 8.11 1aj8B1 ILE 126 HA 0.43 -0.03 0.36 -0.75 4.18 4.19 1aj8B1 ILE 126 HB 0.21 0.19 0.12 -0.04 1.89 2.37 1aj8B1 ILE 126 HG12 0.64 -0.09 0.00 -0.04 1.49 2.01 1aj8B1 ILE 126 HG13 0.75 0.18 0.06 -0.04 1.21 2.16 1aj8B1 ILE 126 HG23 0.11 -0.02 -0.25 -0.04 0.93 0.72 1aj8B1 ILE 126 HD13 0.48 -0.03 -0.03 -0.04 0.88 1.27 1aj8B1 SER 127 H 0.07 0.26 -0.25 -0.55 8.46 8.00 1aj8B1 SER 127 HA 0.11 0.12 0.46 -0.75 4.49 4.42 1aj8B1 SER 127 HB2 0.07 -0.01 0.13 -0.04 3.95 4.09 1aj8B1 SER 127 HB3 0.04 0.07 0.21 -0.04 3.93 4.20 1aj8B1 VAL 128 H 0.05 0.55 0.02 -0.55 8.24 8.30 1aj8B1 VAL 128 HA 0.19 0.07 0.45 -0.75 4.13 4.08 1aj8B1 VAL 128 HB 0.24 0.04 0.06 -0.04 2.12 2.41 1aj8B1 VAL 128 HG13 0.25 -0.02 -0.10 -0.04 0.97 1.06 1aj8B1 VAL 128 HG23 0.08 0.01 -0.02 -0.04 0.95 0.98 1aj8B1 THR 129 H 0.24 0.66 -0.14 -0.55 8.28 8.50 1aj8B1 THR 129 HA 0.27 -0.02 0.39 -0.75 4.39 4.27 1aj8B1 THR 129 HB 0.28 0.11 0.13 -0.04 4.32 4.80 1aj8B1 THR 129 HG23 0.11 -0.03 -0.10 -0.04 1.22 1.16 1aj8B1 ALA 130 H 0.18 0.49 -0.25 -0.55 8.40 8.27 1aj8B1 ALA 130 HA 0.35 -0.07 0.42 -0.75 4.34 4.28 1aj8B1 ALA 130 HB3 0.12 0.03 -0.00 -0.04 1.41 1.52 1aj8B1 LYS 131 H 0.18 0.28 -0.32 -0.55 8.42 8.01 1aj8B1 LYS 131 HA 0.15 0.21 0.73 -0.75 4.32 4.66 1aj8B1 LYS 131 HB2 0.17 -0.01 0.12 -0.04 1.87 2.10 1aj8B1 LYS 131 HB3 0.16 -0.16 0.01 -0.04 1.79 1.75 1aj8B1 LYS 131 HG2 0.14 0.10 -0.12 -0.04 1.46 1.54 1aj8B1 LYS 131 HG3 0.14 0.30 0.11 -0.04 1.46 1.97 1aj8B1 LYS 131 HD2 0.16 -0.09 -0.09 -0.04 1.69 1.63 1aj8B1 LYS 131 HD3 0.15 -0.16 -0.02 -0.04 1.68 1.60 1aj8B1 LYS 131 HE2 0.11 -0.18 0.00 -0.04 2.99 2.88 1aj8B1 LYS 131 HE3 0.11 0.23 0.06 -0.04 2.99 3.34 1aj8B1 ILE 132 H 0.18 0.46 -0.12 -0.55 8.25 8.22 1aj8B1 ILE 132 HA 0.12 -0.04 0.35 -0.75 4.18 3.86 1aj8B1 ILE 132 HB 0.14 0.16 0.13 -0.04 1.89 2.29 1aj8B1 ILE 132 HG12 0.15 -0.10 0.00 -0.04 1.49 1.50 1aj8B1 ILE 132 HG13 0.19 0.45 0.10 -0.04 1.21 1.91 1aj8B1 ILE 132 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.71 1aj8B1 ILE 132 HD13 0.18 -0.03 -0.10 -0.04 0.88 0.88 1aj8B1 PRO 133 HA -0.03 -0.01 0.48 -0.51 4.44 4.38 1aj8B1 PRO 133 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.28 1aj8B1 PRO 133 HB3 -0.07 -0.05 0.08 -0.04 2.02 1.94 1aj8B1 PRO 133 HG2 -0.67 0.05 0.04 -0.04 2.03 1.42 1aj8B1 PRO 133 HG3 -0.19 -0.03 0.04 -0.04 2.03 1.80 1aj8B1 PRO 133 HD2 0.12 0.36 -0.24 -0.04 3.68 3.87 1aj8B1 PRO 133 HD3 0.17 0.20 0.07 -0.04 3.65 4.06 1aj8B1 THR 134 H 0.11 0.33 -0.33 -0.55 8.28 7.84 1aj8B1 THR 134 HA 0.08 0.02 0.40 -0.75 4.39 4.14 1aj8B1 THR 134 HB 0.15 0.14 0.15 -0.04 4.32 4.71 1aj8B1 THR 134 HG23 0.15 -0.03 -0.01 -0.04 1.22 1.29 1aj8B1 ILE 135 H 0.14 0.56 -0.11 -0.55 8.25 8.29 1aj8B1 ILE 135 HA 0.19 0.03 0.36 -0.75 4.18 4.02 1aj8B1 ILE 135 HB 0.12 0.08 0.14 -0.04 1.89 2.19 1aj8B1 ILE 135 HG12 0.14 -0.06 -0.07 -0.04 1.49 1.46 1aj8B1 ILE 135 HG13 0.15 0.15 -0.02 -0.04 1.21 1.45 1aj8B1 ILE 135 HG23 0.08 -0.03 -0.19 -0.04 0.93 0.75 1aj8B1 ILE 135 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 1aj8B1 VAL 136 H 0.14 0.68 -0.02 -0.55 8.24 8.49 1aj8B1 VAL 136 HA 0.24 -0.02 0.35 -0.75 4.13 3.94 1aj8B1 VAL 136 HB 0.12 0.04 0.14 -0.04 2.12 2.38 1aj8B1 VAL 136 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 1aj8B1 VAL 136 HG23 0.03 0.06 -0.01 -0.04 0.95 0.99 1aj8B1 ALA 137 H 0.27 0.70 -0.03 -0.55 8.40 8.80 1aj8B1 ALA 137 HA 0.11 -0.01 0.39 -0.75 4.34 4.08 1aj8B1 ALA 137 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1aj8B1 ASN 138 H 0.11 0.49 -0.20 -0.55 8.53 8.39 1aj8B1 ASN 138 HA 0.03 0.05 0.47 -0.75 4.76 4.54 1aj8B1 ASN 138 HB2 0.15 0.34 0.15 -0.04 2.88 3.48 1aj8B1 ASN 138 HB3 0.26 -0.09 0.06 -0.04 2.79 2.97 1aj8B1 ASN 138 HD21 -0.58 0.39 0.07 -0.04 7.03 6.87 1aj8B1 ASN 138 HD22 -0.16 0.22 0.12 -0.04 7.74 7.88 1aj8B1 TRP 139 H 0.35 0.42 -0.42 -0.55 7.97 7.77 1aj8B1 TRP 139 HA 0.07 0.03 0.47 -0.75 4.62 4.43 1aj8B1 TRP 139 HB2 0.08 0.01 0.05 -0.04 3.23 3.33 1aj8B1 TRP 139 HB3 0.10 0.10 0.16 -0.04 3.23 3.55 1aj8B1 TRP 139 HD1 0.08 -0.08 -0.06 -0.04 7.22 7.12 1aj8B1 TRP 139 HE1 0.06 0.11 -0.15 -0.04 10.20 10.18 1aj8B1 TRP 139 HE3 0.04 -0.03 0.03 -0.04 7.59 7.59 1aj8B1 TRP 139 HZ2 0.03 0.08 -0.05 -0.04 7.44 7.46 1aj8B1 TRP 139 HZ3 0.01 0.40 0.01 -0.04 7.13 7.50 1aj8B1 TRP 139 HH2 0.00 0.11 -0.35 -0.04 7.19 6.91 1aj8B1 TYR 140 H 0.24 0.43 -0.10 -0.55 8.29 8.30 1aj8B1 TYR 140 HA -0.35 -0.01 0.35 -0.75 4.56 3.79 1aj8B1 TYR 140 HB2 -0.01 -0.10 0.12 -0.04 3.06 3.02 1aj8B1 TYR 140 HB3 -0.04 0.29 0.21 -0.04 2.98 3.40 1aj8B1 TYR 140 HD2 -0.08 0.03 -0.06 -0.04 7.15 7.00 1aj8B1 TYR 140 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.74 1aj8B1 ARG 141 H 0.03 0.35 -0.16 -0.55 8.46 8.13 1aj8B1 ARG 141 HA -0.21 0.03 0.40 -0.75 4.34 3.80 1aj8B1 ARG 141 HB2 -0.02 -0.06 0.05 -0.04 1.90 1.84 1aj8B1 ARG 141 HB3 -0.05 0.04 -0.19 -0.04 1.80 1.57 1aj8B1 ARG 141 HG2 0.05 0.01 0.02 -0.04 1.67 1.71 1aj8B1 ARG 141 HG3 0.05 0.17 0.04 -0.04 1.67 1.88 1aj8B1 ARG 141 HD2 -0.11 0.39 0.03 -0.04 3.22 3.48 1aj8B1 ARG 141 HD3 -0.11 -0.24 -0.00 -0.04 3.22 2.83 1aj8B1 ILE 142 H -0.05 0.60 -0.11 -0.55 8.25 8.14 1aj8B1 ILE 142 HA -0.06 0.10 0.35 -0.75 4.18 3.82 1aj8B1 ILE 142 HB 0.03 0.09 0.17 -0.04 1.89 2.14 1aj8B1 ILE 142 HG12 0.10 -0.07 0.02 -0.04 1.49 1.49 1aj8B1 ILE 142 HG13 0.14 0.07 0.09 -0.04 1.21 1.47 1aj8B1 ILE 142 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 1aj8B1 ILE 142 HD13 0.23 -0.04 -0.06 -0.04 0.88 0.97 1aj8B1 LYS 143 H -0.61 0.67 -0.15 -0.55 8.42 7.78 1aj8B1 LYS 143 HA -0.41 0.01 0.41 -0.75 4.32 3.58 1aj8B1 LYS 143 HB2 -0.88 -0.05 0.19 -0.04 1.87 1.09 1aj8B1 LYS 143 HB3 -1.75 0.18 0.14 -0.04 1.79 0.32 1aj8B1 LYS 143 HG2 -0.61 0.15 -0.22 -0.04 1.46 0.74 1aj8B1 LYS 143 HG3 -0.43 -0.07 -0.04 -0.04 1.46 0.89 1aj8B1 LYS 143 HD2 -1.48 0.04 -0.16 -0.04 1.69 0.04 1aj8B1 LYS 143 HD3 -0.46 -0.10 -0.01 -0.04 1.68 1.06 1aj8B1 LYS 143 HE2 -0.13 0.14 -0.00 -0.04 2.99 2.95 1aj8B1 LYS 143 HE3 -0.02 -0.18 -0.03 -0.04 2.99 2.71 1aj8B1 ASN 144 H -0.36 0.42 -0.68 -0.55 8.53 7.37 1aj8B1 ASN 144 HA -0.23 0.13 0.98 -0.75 4.76 4.89 1aj8B1 ASN 144 HB2 -0.48 0.16 0.14 -0.04 2.88 2.66 1aj8B1 ASN 144 HB3 -0.26 -0.11 0.20 -0.04 2.79 2.57 1aj8B1 ASN 144 HD21 -0.65 -0.17 -0.03 -0.04 7.03 6.15 1aj8B1 ASN 144 HD22 -1.36 0.43 0.06 -0.04 7.74 6.84 1aj8B1 GLY 145 H -0.16 0.50 -0.03 -0.55 8.43 8.19 1aj8B1 GLY 145 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 1aj8B1 GLY 145 HA3 -0.08 0.02 0.55 -0.51 4.01 3.99 1aj8B1 LEU 146 H -0.13 0.48 -0.15 -0.55 8.37 8.03 1aj8B1 LEU 146 HA -0.04 0.04 0.59 -0.75 4.35 4.18 1aj8B1 LEU 146 HB2 -0.09 -0.03 0.04 -0.04 1.64 1.52 1aj8B1 LEU 146 HB3 -0.04 0.04 0.02 -0.04 1.64 1.62 1aj8B1 LEU 146 HG -0.09 0.04 -0.10 -0.04 1.64 1.45 1aj8B1 LEU 146 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.86 1aj8B1 LEU 146 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 1aj8B1 GLU 147 H -0.01 0.07 0.11 -0.55 8.60 8.22 1aj8B1 GLU 147 HA 0.04 0.04 0.41 -0.75 4.29 4.03 1aj8B1 GLU 147 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 1aj8B1 GLU 147 HB3 0.05 0.07 0.03 -0.04 1.99 2.09 1aj8B1 GLU 147 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1aj8B1 GLU 147 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 1aj8B1 TYR 148 H 0.17 0.05 0.14 -0.55 8.29 8.09 1aj8B1 TYR 148 HA 0.01 0.08 0.46 -0.75 4.56 4.35 1aj8B1 TYR 148 HB2 0.03 0.03 0.09 -0.04 3.06 3.17 1aj8B1 TYR 148 HB3 0.02 -0.06 0.12 -0.04 2.98 3.02 1aj8B1 TYR 148 HD2 0.05 0.01 -0.15 -0.04 7.15 7.02 1aj8B1 TYR 148 HE2 0.07 -0.03 -0.09 -0.04 6.85 6.77 1aj8B1 VAL 149 H -0.47 0.18 0.11 -0.55 8.24 7.50 1aj8B1 VAL 149 HA -0.09 0.20 0.97 -0.75 4.13 4.45 1aj8B1 VAL 149 HB -0.30 0.02 0.19 -0.04 2.12 1.99 1aj8B1 VAL 149 HG13 -0.37 0.01 -0.14 -0.04 0.97 0.44 1aj8B1 VAL 149 HG23 -0.15 0.04 -0.11 -0.04 0.95 0.69 1aj8B1 PRO 150 HA 0.02 0.07 0.45 -0.51 4.44 4.47 1aj8B1 PRO 150 HB2 0.15 0.09 -0.02 -0.04 2.28 2.46 1aj8B1 PRO 150 HB3 0.30 -0.03 0.07 -0.04 2.02 2.32 1aj8B1 PRO 150 HG2 0.13 0.01 0.02 -0.04 2.03 2.14 1aj8B1 PRO 150 HG3 0.16 -0.00 0.04 -0.04 2.03 2.19 1aj8B1 PRO 150 HD2 0.06 0.11 0.21 -0.04 3.68 4.02 1aj8B1 PRO 150 HD3 0.22 0.19 -0.02 -0.04 3.65 3.99 1aj8B1 PRO 151 HA 0.15 0.08 0.38 -0.51 4.44 4.54 1aj8B1 PRO 151 HB2 0.10 0.00 -0.16 -0.04 2.28 2.17 1aj8B1 PRO 151 HB3 0.10 0.05 -0.00 -0.04 2.02 2.12 1aj8B1 PRO 151 HG2 0.12 -0.06 -0.32 -0.04 2.03 1.73 1aj8B1 PRO 151 HG3 0.11 0.18 -0.12 -0.04 2.03 2.16 1aj8B1 PRO 151 HD2 0.14 0.04 0.12 -0.04 3.68 3.94 1aj8B1 PRO 151 HD3 0.14 0.12 0.19 -0.04 3.65 4.06 1aj8B1 LYS 152 H 0.11 0.17 0.09 -0.55 8.42 8.24 1aj8B1 LYS 152 HA 0.01 0.16 0.81 -0.75 4.32 4.54 1aj8B1 LYS 152 HB2 -0.30 0.13 0.01 -0.04 1.87 1.67 1aj8B1 LYS 152 HB3 -0.17 -0.10 0.13 -0.04 1.79 1.61 1aj8B1 LYS 152 HG2 -0.11 -0.18 -0.08 -0.04 1.46 1.05 1aj8B1 LYS 152 HG3 -0.11 0.08 0.02 -0.04 1.46 1.41 1aj8B1 LYS 152 HD2 -0.45 -0.04 -0.05 -0.04 1.69 1.11 1aj8B1 LYS 152 HD3 -0.22 -0.01 -0.04 -0.04 1.68 1.36 1aj8B1 LYS 152 HE2 -0.27 0.06 -0.06 -0.04 2.99 2.68 1aj8B1 LYS 152 HE3 -1.55 0.04 -0.08 -0.04 2.99 1.36 1aj8B1 GLU 153 H 0.02 0.21 0.07 -0.55 8.60 8.36 1aj8B1 GLU 153 HA 0.04 0.14 0.32 -0.75 4.29 4.04 1aj8B1 GLU 153 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1aj8B1 GLU 153 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 1aj8B1 GLU 153 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 1aj8B1 GLU 153 HG3 0.04 0.12 -0.11 -0.04 2.34 2.35 1aj8B1 LYS 154 H -0.01 0.04 -0.18 -0.55 8.42 7.71 1aj8B1 LYS 154 HA 0.00 0.09 0.37 -0.75 4.32 4.02 1aj8B1 LYS 154 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.87 1aj8B1 LYS 154 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.78 1aj8B1 LYS 154 HG2 -0.06 -0.06 -0.06 -0.04 1.46 1.24 1aj8B1 LYS 154 HG3 -0.05 0.02 -0.27 -0.04 1.46 1.12 1aj8B1 LYS 154 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 1aj8B1 LYS 154 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1aj8B1 LYS 154 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1aj8B1 LYS 154 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 1aj8B1 LEU 155 H -0.02 0.28 -0.43 -0.55 8.37 7.66 1aj8B1 LEU 155 HA 0.01 0.04 0.57 -0.75 4.35 4.20 1aj8B1 LEU 155 HB2 0.01 0.17 0.06 -0.04 1.64 1.84 1aj8B1 LEU 155 HB3 0.03 -0.14 -0.01 -0.04 1.64 1.47 1aj8B1 LEU 155 HG -0.13 -0.06 -0.06 -0.04 1.64 1.34 1aj8B1 LEU 155 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.60 1aj8B1 LEU 155 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 1aj8B1 SER 156 H 0.06 0.03 0.17 -0.55 8.46 8.17 1aj8B1 SER 156 HA 0.09 0.21 0.53 -0.75 4.49 4.56 1aj8B1 SER 156 HB2 0.11 -0.06 0.20 -0.04 3.95 4.15 1aj8B1 SER 156 HB3 0.07 0.14 0.17 -0.04 3.93 4.27 1aj8B1 HIS 157 H 0.23 0.11 0.19 -0.55 8.41 8.39 1aj8B1 HIS 157 HA 0.10 0.22 0.38 -0.75 4.63 4.58 1aj8B1 HIS 157 HB2 0.16 0.00 0.17 -0.04 3.26 3.55 1aj8B1 HIS 157 HB3 0.20 -0.14 0.12 -0.04 3.20 3.33 1aj8B1 HIS 157 HD2 -0.12 -0.07 -0.10 -0.04 6.97 6.64 1aj8B1 HIS 157 HE1 0.12 0.20 0.10 -0.04 7.75 8.13 1aj8B1 ALA 158 H 0.19 -0.01 -0.12 -0.55 8.40 7.91 1aj8B1 ALA 158 HA 0.07 0.16 0.38 -0.75 4.34 4.20 1aj8B1 ALA 158 HB3 0.10 -0.00 0.03 -0.04 1.41 1.50 1aj8B1 ALA 159 H 0.11 -0.00 -0.17 -0.55 8.40 7.79 1aj8B1 ALA 159 HA 0.14 0.10 0.48 -0.75 4.34 4.30 1aj8B1 ALA 159 HB3 0.08 -0.00 0.11 -0.04 1.41 1.56 1aj8B1 ASN 160 H 0.09 0.71 -0.22 -0.55 8.53 8.57 1aj8B1 ASN 160 HA 0.17 -0.01 0.37 -0.75 4.76 4.53 1aj8B1 ASN 160 HB2 0.08 0.08 -0.04 -0.04 2.88 2.96 1aj8B1 ASN 160 HB3 0.05 0.11 0.03 -0.04 2.79 2.95 1aj8B1 ASN 160 HD21 0.10 -0.03 -0.05 -0.04 7.03 7.00 1aj8B1 ASN 160 HD22 0.05 0.07 -0.13 -0.04 7.74 7.69 1aj8B1 PHE 161 H 0.13 0.35 -0.32 -0.55 8.34 7.94 1aj8B1 PHE 161 HA -0.08 0.07 0.36 -0.75 4.62 4.22 1aj8B1 PHE 161 HB2 -0.16 0.01 0.11 -0.04 3.15 3.07 1aj8B1 PHE 161 HB3 -0.09 0.10 0.14 -0.04 3.06 3.17 1aj8B1 PHE 161 HD2 -0.10 0.03 0.01 -0.04 7.28 7.18 1aj8B1 PHE 161 HE2 -0.13 -0.02 -0.07 -0.04 7.38 7.12 1aj8B1 PHE 161 HZ -0.13 -0.00 -0.10 -0.04 7.32 7.05 1aj8B1 LEU 162 H 0.04 0.30 -0.15 -0.55 8.37 8.02 1aj8B1 LEU 162 HA -0.60 0.06 0.43 -0.75 4.35 3.48 1aj8B1 LEU 162 HB2 0.13 0.04 0.17 -0.04 1.64 1.93 1aj8B1 LEU 162 HB3 0.17 0.05 0.04 -0.04 1.64 1.86 1aj8B1 LEU 162 HG 0.13 0.01 0.06 -0.04 1.64 1.80 1aj8B1 LEU 162 HD13 0.27 -0.03 -0.11 -0.04 0.93 1.01 1aj8B1 LEU 162 HD23 -0.11 0.02 -0.01 -0.04 0.89 0.75 1aj8B1 TYR 163 H 0.11 0.47 -0.20 -0.55 8.29 8.12 1aj8B1 TYR 163 HA 0.02 0.27 0.21 -0.75 4.56 4.30 1aj8B1 TYR 163 HB2 0.02 -0.10 -0.05 -0.04 3.06 2.89 1aj8B1 TYR 163 HB3 -0.01 0.03 0.12 -0.04 2.98 3.08 1aj8B1 TYR 163 HD2 -0.00 -0.07 -0.24 -0.04 7.15 6.79 1aj8B1 TYR 163 HE2 -0.00 0.15 -0.18 -0.04 6.85 6.78 1aj8B1 MET 164 H -0.13 0.61 -0.11 -0.55 8.47 8.30 1aj8B1 MET 164 HA -0.58 0.05 0.38 -0.75 4.52 3.62 1aj8B1 MET 164 HB2 -0.14 0.05 0.15 -0.04 2.15 2.16 1aj8B1 MET 164 HB3 -0.19 -0.03 -0.03 -0.04 2.03 1.74 1aj8B1 MET 164 HG2 -0.14 0.20 -0.21 -0.04 2.63 2.44 1aj8B1 MET 164 HG3 0.07 -0.07 -0.04 -0.04 2.56 2.47 1aj8B1 MET 164 HE3 0.07 0.02 -0.30 -0.04 2.10 1.85 1aj8B1 LEU 165 H -0.47 0.51 -0.11 -0.55 8.37 7.76 1aj8B1 LEU 165 HA -0.21 0.04 0.41 -0.75 4.35 3.83 1aj8B1 LEU 165 HB2 -0.84 -0.08 0.14 -0.04 1.64 0.82 1aj8B1 LEU 165 HB3 -0.86 0.04 0.17 -0.04 1.64 0.95 1aj8B1 LEU 165 HG -0.37 0.08 -0.19 -0.04 1.64 1.11 1aj8B1 LEU 165 HD13 -0.34 -0.02 0.07 -0.04 0.93 0.60 1aj8B1 LEU 165 HD23 -0.59 -0.03 0.01 -0.04 0.89 0.24 1aj8B1 HIS 166 H -0.26 0.51 -0.13 -0.55 8.41 7.99 1aj8B1 HIS 166 HA -0.05 0.13 0.70 -0.75 4.63 4.65 1aj8B1 HIS 166 HB2 -0.00 0.20 0.17 -0.04 3.26 3.59 1aj8B1 HIS 166 HB3 0.03 -0.10 0.06 -0.04 3.20 3.15 1aj8B1 HIS 166 HD2 -0.06 0.01 -0.07 -0.04 6.97 6.81 1aj8B1 HIS 166 HE1 -0.02 0.18 0.07 -0.04 7.75 7.95 1aj8B1 GLY 167 H -0.23 0.51 -0.20 -0.55 8.43 7.96 1aj8B1 GLY 167 HA2 -0.32 0.01 0.29 -0.51 4.01 3.48 1aj8B1 GLY 167 HA3 -0.08 0.03 0.49 -0.51 4.01 3.94 1aj8B1 GLU 168 H 0.04 0.21 -0.22 -0.55 8.60 8.08 1aj8B1 GLU 168 HA 0.17 0.03 0.67 -0.75 4.29 4.41 1aj8B1 GLU 168 HB2 0.05 0.13 -0.37 -0.04 2.09 1.86 1aj8B1 GLU 168 HB3 0.10 -0.02 -0.13 -0.04 1.99 1.89 1aj8B1 GLU 168 HG2 -0.00 -0.05 -0.08 -0.04 2.34 2.17 1aj8B1 GLU 168 HG3 0.04 0.13 -0.14 -0.04 2.34 2.32 1aj8B1 GLU 169 H 0.18 0.09 0.06 -0.55 8.60 8.39 1aj8B1 GLU 169 HA 0.20 0.04 0.42 -0.75 4.29 4.19 1aj8B1 GLU 169 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1aj8B1 GLU 169 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 1aj8B1 GLU 169 HG2 -0.19 -0.00 -0.01 -0.04 2.34 2.09 1aj8B1 GLU 169 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 1aj8B1 PRO 170 HA 0.04 0.21 0.50 -0.51 4.44 4.68 1aj8B1 PRO 170 HB2 0.37 -0.05 0.01 -0.04 2.28 2.57 1aj8B1 PRO 170 HB3 0.44 0.12 0.06 -0.04 2.02 2.60 1aj8B1 PRO 170 HG2 0.15 -0.11 0.04 -0.04 2.03 2.07 1aj8B1 PRO 170 HG3 0.20 0.02 0.13 -0.04 2.03 2.34 1aj8B1 PRO 170 HD2 0.11 -0.04 0.19 -0.04 3.68 3.90 1aj8B1 PRO 170 HD3 0.19 0.24 0.19 -0.04 3.65 4.23 1aj8B1 PRO 171 HA -0.12 0.13 0.53 -0.51 4.44 4.47 1aj8B1 PRO 171 HB2 -0.28 -0.11 0.07 -0.04 2.28 1.92 1aj8B1 PRO 171 HB3 -0.33 0.13 0.14 -0.04 2.02 1.91 1aj8B1 PRO 171 HG2 -1.21 -0.13 0.09 -0.04 2.03 0.74 1aj8B1 PRO 171 HG3 -1.22 0.16 0.09 -0.04 2.03 1.02 1aj8B1 PRO 171 HD2 -0.51 0.10 0.22 -0.04 3.68 3.45 1aj8B1 PRO 171 HD3 -0.64 0.27 0.17 -0.04 3.65 3.41 1aj8B1 LYS 172 H -0.04 0.21 0.18 -0.55 8.42 8.21 1aj8B1 LYS 172 HA 0.05 0.07 0.36 -0.75 4.32 4.05 1aj8B1 LYS 172 HB2 0.00 0.06 0.17 -0.04 1.87 2.06 1aj8B1 LYS 172 HB3 0.01 -0.00 0.11 -0.04 1.79 1.86 1aj8B1 LYS 172 HG2 0.05 -0.03 -0.09 -0.04 1.46 1.35 1aj8B1 LYS 172 HG3 0.03 0.01 0.06 -0.04 1.46 1.51 1aj8B1 LYS 172 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1aj8B1 LYS 172 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1aj8B1 LYS 172 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1aj8B1 LYS 172 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1aj8B1 GLU 173 H 0.02 0.11 -0.22 -0.55 8.60 7.96 1aj8B1 GLU 173 HA 0.14 0.08 0.40 -0.75 4.29 4.15 1aj8B1 GLU 173 HB2 0.07 0.00 0.07 -0.04 2.09 2.20 1aj8B1 GLU 173 HB3 0.14 0.04 0.00 -0.04 1.99 2.13 1aj8B1 GLU 173 HG2 0.28 -0.00 -0.12 -0.04 2.34 2.46 1aj8B1 GLU 173 HG3 0.14 -0.01 0.04 -0.04 2.34 2.47 1aj8B1 TRP 174 H 0.27 0.29 -0.28 -0.55 7.97 7.70 1aj8B1 TRP 174 HA 0.08 0.09 0.52 -0.75 4.62 4.56 1aj8B1 TRP 174 HB2 0.07 0.12 0.12 -0.04 3.23 3.50 1aj8B1 TRP 174 HB3 0.09 0.02 -0.01 -0.04 3.23 3.29 1aj8B1 TRP 174 HD1 0.06 -0.14 -0.26 -0.04 7.22 6.84 1aj8B1 TRP 174 HE1 0.03 0.06 -0.02 -0.04 10.20 10.23 1aj8B1 TRP 174 HE3 0.14 -0.04 0.04 -0.04 7.59 7.68 1aj8B1 TRP 174 HZ2 -0.01 0.07 0.07 -0.04 7.44 7.53 1aj8B1 TRP 174 HZ3 -0.10 0.08 -0.03 -0.04 7.13 7.03 1aj8B1 TRP 174 HH2 -0.10 0.01 -0.09 -0.04 7.19 6.97 1aj8B1 GLU 175 H 0.24 0.48 -0.13 -0.55 8.60 8.65 1aj8B1 GLU 175 HA 0.17 0.01 0.26 -0.75 4.29 3.97 1aj8B1 GLU 175 HB2 0.13 0.10 0.02 -0.04 2.09 2.30 1aj8B1 GLU 175 HB3 0.11 0.15 0.08 -0.04 1.99 2.29 1aj8B1 GLU 175 HG2 0.11 -0.17 0.02 -0.04 2.34 2.26 1aj8B1 GLU 175 HG3 0.08 0.02 0.03 -0.04 2.34 2.43 1aj8B1 LYS 176 H 0.15 0.49 -0.31 -0.55 8.42 8.19 1aj8B1 LYS 176 HA 0.07 -0.00 0.40 -0.75 4.32 4.04 1aj8B1 LYS 176 HB2 0.10 0.02 0.10 -0.04 1.87 2.05 1aj8B1 LYS 176 HB3 0.16 0.13 0.15 -0.04 1.79 2.19 1aj8B1 LYS 176 HG2 0.14 0.00 -0.01 -0.04 1.46 1.55 1aj8B1 LYS 176 HG3 0.21 -0.01 -0.22 -0.04 1.46 1.41 1aj8B1 LYS 176 HD2 0.05 -0.13 0.10 -0.04 1.69 1.67 1aj8B1 LYS 176 HD3 0.07 -0.02 0.03 -0.04 1.68 1.72 1aj8B1 LYS 176 HE2 0.09 -0.02 0.02 -0.04 2.99 3.04 1aj8B1 LYS 176 HE3 0.13 -0.02 0.01 -0.04 2.99 3.07 1aj8B1 ALA 177 H 0.15 0.55 -0.06 -0.55 8.40 8.50 1aj8B1 ALA 177 HA -0.43 0.01 0.42 -0.75 4.34 3.59 1aj8B1 ALA 177 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1aj8B1 MET 178 H 0.08 0.75 -0.15 -0.55 8.47 8.61 1aj8B1 MET 178 HA 0.14 0.02 0.40 -0.75 4.52 4.33 1aj8B1 MET 178 HB2 0.14 0.10 0.06 -0.04 2.15 2.40 1aj8B1 MET 178 HB3 0.12 0.00 0.07 -0.04 2.03 2.18 1aj8B1 MET 178 HG2 0.18 0.17 0.03 -0.04 2.63 2.97 1aj8B1 MET 178 HG3 0.07 -0.12 -0.14 -0.04 2.56 2.33 1aj8B1 MET 178 HE3 -0.18 -0.02 -0.04 -0.04 2.10 1.81 1aj8B1 ASP 179 H 0.05 0.72 -0.10 -0.55 8.40 8.52 1aj8B1 ASP 179 HA 0.05 -0.12 0.46 -0.75 4.63 4.28 1aj8B1 ASP 179 HB2 0.08 0.17 0.21 -0.04 2.71 3.13 1aj8B1 ASP 179 HB3 0.04 0.22 0.19 -0.04 2.70 3.11 1aj8B1 VAL 180 H -0.10 0.73 -0.12 -0.55 8.24 8.20 1aj8B1 VAL 180 HA -0.11 0.01 0.42 -0.75 4.13 3.69 1aj8B1 VAL 180 HB -0.53 0.10 0.15 -0.04 2.12 1.80 1aj8B1 VAL 180 HG13 -0.49 -0.04 -0.15 -0.04 0.97 0.26 1aj8B1 VAL 180 HG23 -0.11 0.08 0.07 -0.04 0.95 0.95 1aj8B1 ALA 181 H -0.11 0.58 -0.24 -0.55 8.40 8.09 1aj8B1 ALA 181 HA -0.15 -0.04 0.36 -0.75 4.34 3.76 1aj8B1 ALA 181 HB3 0.31 0.05 0.07 -0.04 1.41 1.80 1aj8B1 LEU 182 H -0.02 0.54 -0.18 -0.55 8.37 8.17 1aj8B1 LEU 182 HA -0.04 0.04 0.37 -0.75 4.35 3.97 1aj8B1 LEU 182 HB2 -0.21 0.07 0.15 -0.04 1.64 1.60 1aj8B1 LEU 182 HB3 -1.17 -0.03 -0.00 -0.04 1.64 0.40 1aj8B1 LEU 182 HG -0.13 0.20 0.03 -0.04 1.64 1.69 1aj8B1 LEU 182 HD13 -0.33 -0.03 -0.08 -0.04 0.93 0.45 1aj8B1 LEU 182 HD23 -0.32 0.01 -0.15 -0.04 0.89 0.39 1aj8B1 ILE 183 H 0.05 0.48 -0.22 -0.55 8.25 8.01 1aj8B1 ILE 183 HA 0.32 0.00 0.41 -0.75 4.18 4.17 1aj8B1 ILE 183 HB -0.00 0.17 0.11 -0.04 1.89 2.13 1aj8B1 ILE 183 HG12 0.18 -0.06 -0.21 -0.04 1.49 1.36 1aj8B1 ILE 183 HG13 0.20 0.03 -0.09 -0.04 1.21 1.31 1aj8B1 ILE 183 HG23 0.06 -0.02 -0.30 -0.04 0.93 0.63 1aj8B1 ILE 183 HD13 0.04 -0.03 -0.42 -0.04 0.88 0.43 1aj8B1 LEU 184 H -0.12 0.66 -0.13 -0.55 8.37 8.23 1aj8B1 LEU 184 HA -0.07 -0.02 0.38 -0.75 4.35 3.89 1aj8B1 LEU 184 HB2 -0.54 0.15 0.10 -0.04 1.64 1.30 1aj8B1 LEU 184 HB3 -0.40 -0.15 0.05 -0.04 1.64 1.10 1aj8B1 LEU 184 HG -0.43 0.29 0.04 -0.04 1.64 1.50 1aj8B1 LEU 184 HD13 -1.30 -0.01 -0.06 -0.04 0.93 -0.49 1aj8B1 LEU 184 HD23 -0.26 -0.04 -0.02 -0.04 0.89 0.52 1aj8B1 TYR 185 H 0.08 0.36 -0.45 -0.55 8.29 7.73 1aj8B1 TYR 185 HA -0.10 0.06 0.68 -0.75 4.56 4.44 1aj8B1 TYR 185 HB2 -0.06 0.16 0.09 -0.04 3.06 3.21 1aj8B1 TYR 185 HB3 -0.10 -0.04 0.10 -0.04 2.98 2.89 1aj8B1 TYR 185 HD2 -0.49 0.04 -0.09 -0.04 7.15 6.57 1aj8B1 TYR 185 HE2 -0.28 -0.06 -0.12 -0.04 6.85 6.35 1aj8B1 ALA 186 H 0.25 0.32 -0.37 -0.55 8.40 8.05 1aj8B1 ALA 186 HA 0.19 0.12 -0.03 -0.75 4.34 3.87 1aj8B1 ALA 186 HB3 0.22 0.02 0.08 -0.04 1.41 1.69 1aj8B1 GLU 187 H 0.17 0.28 -0.21 -0.55 8.60 8.29 1aj8B1 GLU 187 HA 0.10 0.08 0.71 -0.75 4.29 4.44 1aj8B1 GLU 187 HB2 -0.12 0.10 -0.12 -0.04 2.09 1.91 1aj8B1 GLU 187 HB3 -0.83 0.01 -0.15 -0.04 1.99 0.98 1aj8B1 GLU 187 HG2 -0.15 0.09 -0.14 -0.04 2.34 2.10 1aj8B1 GLU 187 HG3 0.05 -0.05 -0.43 -0.04 2.34 1.87 1aj8B1 HIS 188 H 0.26 0.19 0.03 -0.55 8.41 8.34 1aj8B1 HIS 188 HA 0.23 0.11 0.38 -0.75 4.63 4.60 1aj8B1 HIS 188 HB2 0.29 0.10 -0.31 -0.04 3.26 3.30 1aj8B1 HIS 188 HB3 0.25 -0.07 0.10 -0.04 3.20 3.43 1aj8B1 HIS 188 HD2 0.29 0.17 0.10 -0.04 6.97 7.49 1aj8B1 HIS 188 HE1 -0.24 -0.07 0.00 -0.04 7.75 7.41 1aj8B1 GLU 189 H 0.21 0.10 -0.00 -0.55 8.60 8.36 1aj8B1 GLU 189 HA 0.18 0.07 0.29 -0.75 4.29 4.08 1aj8B1 GLU 189 HB2 -0.06 -0.06 -0.31 -0.04 2.09 1.62 1aj8B1 GLU 189 HB3 -0.08 0.09 0.07 -0.04 1.99 2.03 1aj8B1 GLU 189 HG2 0.06 0.05 0.10 -0.04 2.34 2.51 1aj8B1 GLU 189 HG3 0.07 0.13 0.02 -0.04 2.34 2.53 1aj8B1 ILE 190 H -0.07 0.16 0.10 -0.55 8.25 7.89 1aj8B1 ILE 190 HA -0.16 0.18 0.96 -0.75 4.18 4.41 1aj8B1 ILE 190 HB -0.14 -0.00 0.00 -0.04 1.89 1.71 1aj8B1 ILE 190 HG12 -0.11 0.02 0.03 -0.04 1.49 1.39 1aj8B1 ILE 190 HG13 -0.14 -0.02 -0.13 -0.04 1.21 0.88 1aj8B1 ILE 190 HG23 -0.11 0.00 0.16 -0.04 0.93 0.94 1aj8B1 ILE 190 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.70 1aj8B1 ASN 191 H 0.05 0.25 -0.17 -0.55 8.53 8.12 1aj8B1 ASN 191 HA -0.02 0.15 0.51 -0.75 4.76 4.64 1aj8B1 ASN 191 HB2 0.14 -0.11 0.14 -0.04 2.88 3.02 1aj8B1 ASN 191 HB3 0.23 0.12 0.09 -0.04 2.79 3.18 1aj8B1 ASN 191 HD21 0.25 -0.02 -0.09 -0.04 7.03 7.12 1aj8B1 ASN 191 HD22 0.23 0.39 -0.19 -0.04 7.74 8.12 1aj8B1 ALA 192 H -0.26 0.17 0.15 -0.55 8.40 7.91 1aj8B1 ALA 192 HA -0.12 0.16 0.34 -0.75 4.34 3.96 1aj8B1 ALA 192 HB3 -0.37 0.03 0.10 -0.04 1.41 1.12 1aj8B1 SER 193 H 0.34 0.07 -0.13 -0.55 8.46 8.20 1aj8B1 SER 193 HA 0.00 0.15 0.47 -0.75 4.49 4.36 1aj8B1 SER 193 HB2 0.22 0.14 0.15 -0.04 3.95 4.42 1aj8B1 SER 193 HB3 0.36 -0.04 0.05 -0.04 3.93 4.26 1aj8B1 THR 194 H 0.21 0.07 -0.29 -0.55 8.28 7.72 1aj8B1 THR 194 HA 0.08 0.07 0.44 -0.75 4.39 4.23 1aj8B1 THR 194 HB 0.03 -0.02 0.13 -0.04 4.32 4.43 1aj8B1 THR 194 HG23 -0.24 0.04 -0.10 -0.04 1.22 0.88 1aj8B1 LEU 195 H -0.06 0.52 -0.27 -0.55 8.37 8.02 1aj8B1 LEU 195 HA -0.15 0.04 0.38 -0.75 4.35 3.86 1aj8B1 LEU 195 HB2 -0.11 0.04 -0.02 -0.04 1.64 1.52 1aj8B1 LEU 195 HB3 -0.10 0.09 0.08 -0.04 1.64 1.67 1aj8B1 LEU 195 HG -0.11 -0.00 -0.32 -0.04 1.64 1.16 1aj8B1 LEU 195 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.76 1aj8B1 LEU 195 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.72 1aj8B1 ALA 196 H -0.13 0.42 -0.22 -0.55 8.40 7.93 1aj8B1 ALA 196 HA -0.14 0.05 0.38 -0.75 4.34 3.87 1aj8B1 ALA 196 HB3 -0.17 0.03 0.01 -0.04 1.41 1.24 1aj8B1 VAL 197 H -0.29 0.43 -0.23 -0.55 8.24 7.60 1aj8B1 VAL 197 HA -0.32 0.13 0.43 -0.75 4.13 3.61 1aj8B1 VAL 197 HB -0.28 0.10 0.17 -0.04 2.12 2.07 1aj8B1 VAL 197 HG13 -0.20 -0.03 -0.21 -0.04 0.97 0.49 1aj8B1 VAL 197 HG23 -1.05 0.07 0.03 -0.04 0.95 -0.03 1aj8B1 MET 198 H -0.18 0.57 -0.16 -0.55 8.47 8.15 1aj8B1 MET 198 HA -0.16 0.01 0.39 -0.75 4.52 4.01 1aj8B1 MET 198 HB2 -0.26 0.08 0.11 -0.04 2.15 2.03 1aj8B1 MET 198 HB3 -0.53 -0.00 -0.00 -0.04 2.03 1.45 1aj8B1 MET 198 HG2 -0.06 0.01 -0.14 -0.04 2.63 2.41 1aj8B1 MET 198 HG3 -0.09 0.06 -0.00 -0.04 2.56 2.48 1aj8B1 MET 198 HE3 -0.18 0.01 -0.05 -0.04 2.10 1.84 1aj8B1 THR 199 H -0.18 0.53 -0.26 -0.55 8.28 7.83 1aj8B1 THR 199 HA -0.14 0.02 0.48 -0.75 4.39 4.00 1aj8B1 THR 199 HB -0.12 0.07 0.17 -0.04 4.32 4.40 1aj8B1 THR 199 HG23 -0.08 -0.00 -0.04 -0.04 1.22 1.06 1aj8B1 VAL 200 H -0.14 0.51 -0.08 -0.55 8.24 7.99 1aj8B1 VAL 200 HA -0.08 0.05 0.42 -0.75 4.13 3.77 1aj8B1 VAL 200 HB -0.15 0.08 0.14 -0.04 2.12 2.15 1aj8B1 VAL 200 HG13 -0.08 -0.02 -0.33 -0.04 0.97 0.49 1aj8B1 VAL 200 HG23 -0.12 0.05 0.04 -0.04 0.95 0.88 1aj8B1 GLY 201 H -0.11 0.52 -0.19 -0.55 8.43 8.10 1aj8B1 GLY 201 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 1aj8B1 GLY 201 HA3 -0.05 0.05 0.29 -0.51 4.01 3.79 1aj8B1 SER 202 H -0.05 0.44 -0.40 -0.55 8.46 7.91 1aj8B1 SER 202 HA 0.15 0.03 0.35 -0.75 4.49 4.26 1aj8B1 SER 202 HB2 0.19 0.09 0.11 -0.04 3.95 4.30 1aj8B1 SER 202 HB3 -0.03 0.18 0.19 -0.04 3.93 4.23 1aj8B1 THR 203 H -0.01 0.40 -0.48 -0.55 8.28 7.64 1aj8B1 THR 203 HA 0.00 0.13 0.78 -0.75 4.39 4.55 1aj8B1 THR 203 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 1aj8B1 THR 203 HG23 -0.02 0.03 0.01 -0.04 1.22 1.20 1aj8B1 LEU 204 H 0.00 0.46 -0.28 -0.55 8.37 8.01 1aj8B1 LEU 204 HA -0.01 0.11 0.38 -0.75 4.35 4.08 1aj8B1 LEU 204 HB2 -0.00 0.18 -0.29 -0.04 1.64 1.49 1aj8B1 LEU 204 HB3 -0.01 -0.08 0.29 -0.04 1.64 1.81 1aj8B1 LEU 204 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1aj8B1 LEU 204 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1aj8B1 LEU 204 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1aj8B1 SER 205 H -0.02 0.14 -0.14 -0.55 8.46 7.89 1aj8B1 SER 205 HA -0.01 0.13 0.41 -0.75 4.49 4.26 1aj8B1 SER 205 HB2 -0.03 0.04 0.03 -0.04 3.95 3.96 1aj8B1 SER 205 HB3 -0.04 0.02 -0.08 -0.04 3.93 3.80 1aj8B1 ASP 206 H 0.01 0.06 0.06 -0.55 8.40 7.98 1aj8B1 ASP 206 HA 0.04 0.39 0.51 -0.75 4.63 4.81 1aj8B1 ASP 206 HB2 0.15 -0.06 -0.06 -0.04 2.71 2.70 1aj8B1 ASP 206 HB3 0.06 0.09 -0.20 -0.04 2.70 2.61 1aj8B1 TYR 207 H 0.14 0.29 0.10 -0.55 8.29 8.27 1aj8B1 TYR 207 HA -0.12 0.08 0.35 -0.75 4.56 4.12 1aj8B1 TYR 207 HB2 -0.15 0.06 0.09 -0.04 3.06 3.01 1aj8B1 TYR 207 HB3 -0.29 0.00 0.10 -0.04 2.98 2.75 1aj8B1 TYR 207 HD2 -0.53 -0.00 -0.14 -0.04 7.15 6.45 1aj8B1 TYR 207 HE2 -0.19 0.02 -0.05 -0.04 6.85 6.58 1aj8B1 TYR 208 H 0.26 0.20 -0.08 -0.55 8.29 8.11 1aj8B1 TYR 208 HA 0.02 0.05 0.36 -0.75 4.56 4.24 1aj8B1 TYR 208 HB2 0.03 0.07 0.09 -0.04 3.06 3.20 1aj8B1 TYR 208 HB3 0.02 0.06 -0.03 -0.04 2.98 2.99 1aj8B1 TYR 208 HD2 0.09 0.06 0.05 -0.04 7.15 7.31 1aj8B1 TYR 208 HE2 0.07 0.00 -0.10 -0.04 6.85 6.78 1aj8B1 SER 209 H 0.08 0.15 -0.29 -0.55 8.46 7.85 1aj8B1 SER 209 HA -0.02 0.05 0.36 -0.75 4.49 4.12 1aj8B1 SER 209 HB2 -0.02 0.12 0.03 -0.04 3.95 4.03 1aj8B1 SER 209 HB3 -0.04 0.02 -0.02 -0.04 3.93 3.84 1aj8B1 ALA 210 H -0.14 0.43 -0.32 -0.55 8.40 7.82 1aj8B1 ALA 210 HA -0.20 0.03 0.44 -0.75 4.34 3.86 1aj8B1 ALA 210 HB3 -0.25 0.05 0.05 -0.04 1.41 1.22 1aj8B1 ILE 211 H -0.41 0.65 0.00 -0.55 8.25 7.94 1aj8B1 ILE 211 HA -0.52 -0.02 0.38 -0.75 4.18 3.26 1aj8B1 ILE 211 HB -0.23 0.11 0.09 -0.04 1.89 1.82 1aj8B1 ILE 211 HG12 -1.30 0.17 -0.01 -0.04 1.49 0.31 1aj8B1 ILE 211 HG13 -0.31 -0.01 -0.04 -0.04 1.21 0.81 1aj8B1 ILE 211 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 1aj8B1 ILE 211 HD13 -0.25 -0.03 -0.09 -0.04 0.88 0.47 1aj8B1 LEU 212 H -0.16 0.65 -0.26 -0.55 8.37 8.05 1aj8B1 LEU 212 HA -0.11 -0.03 0.41 -0.75 4.35 3.87 1aj8B1 LEU 212 HB2 -0.07 0.15 0.10 -0.04 1.64 1.77 1aj8B1 LEU 212 HB3 -0.06 -0.06 -0.00 -0.04 1.64 1.48 1aj8B1 LEU 212 HG 0.02 0.01 -0.01 -0.04 1.64 1.61 1aj8B1 LEU 212 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.72 1aj8B1 LEU 212 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 1aj8B1 ALA 213 H -0.24 0.47 -0.35 -0.55 8.40 7.73 1aj8B1 ALA 213 HA -0.16 0.02 0.45 -0.75 4.34 3.89 1aj8B1 ALA 213 HB3 -0.21 0.05 0.01 -0.04 1.41 1.22 1aj8B1 GLY 214 H -0.61 0.41 -0.23 -0.55 8.43 7.45 1aj8B1 GLY 214 HA2 -0.64 0.03 0.50 -0.51 4.01 3.39 1aj8B1 GLY 214 HA3 -1.87 0.06 0.30 -0.51 4.01 2.00 1aj8B1 ILE 215 H -0.44 0.61 -0.08 -0.55 8.25 7.78 1aj8B1 ILE 215 HA 0.14 -0.05 0.34 -0.75 4.18 3.86 1aj8B1 ILE 215 HB -0.08 0.12 0.15 -0.04 1.89 2.04 1aj8B1 ILE 215 HG12 0.20 -0.06 -0.05 -0.04 1.49 1.54 1aj8B1 ILE 215 HG13 0.15 0.00 -0.02 -0.04 1.21 1.31 1aj8B1 ILE 215 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 1aj8B1 ILE 215 HD13 0.08 0.00 -0.16 -0.04 0.88 0.75 1aj8B1 GLY 216 H -0.13 0.62 -0.19 -0.55 8.43 8.18 1aj8B1 GLY 216 HA2 -0.04 -0.00 0.34 -0.51 4.01 3.79 1aj8B1 GLY 216 HA3 -0.07 0.10 0.28 -0.51 4.01 3.81 1aj8B1 ALA 217 H -0.10 0.49 -0.26 -0.55 8.40 7.99 1aj8B1 ALA 217 HA 0.00 0.07 0.53 -0.75 4.34 4.20 1aj8B1 ALA 217 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.40 1aj8B1 LEU 218 H 0.03 0.77 0.04 -0.55 8.37 8.66 1aj8B1 LEU 218 HA -0.40 -0.19 0.43 -0.75 4.35 3.44 1aj8B1 LEU 218 HB2 0.19 0.09 0.11 -0.04 1.64 1.99 1aj8B1 LEU 218 HB3 0.01 0.13 0.04 -0.04 1.64 1.78 1aj8B1 LEU 218 HG -0.60 -0.06 -0.04 -0.04 1.64 0.90 1aj8B1 LEU 218 HD13 -1.42 -0.05 0.05 -0.04 0.93 -0.52 1aj8B1 LEU 218 HD23 -0.39 0.01 -0.15 -0.04 0.89 0.32 1aj8B1 LYS 219 H -0.02 0.46 -0.51 -0.55 8.42 7.79 1aj8B1 LYS 219 HA -0.03 -0.08 0.30 -0.75 4.32 3.75 1aj8B1 LYS 219 HB2 -0.01 0.25 0.08 -0.04 1.87 2.15 1aj8B1 LYS 219 HB3 -0.01 0.19 -0.02 -0.04 1.79 1.91 1aj8B1 LYS 219 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.33 1aj8B1 LYS 219 HG3 0.01 -0.14 -0.01 -0.04 1.46 1.28 1aj8B1 LYS 219 HD2 -0.01 0.01 -0.18 -0.04 1.69 1.48 1aj8B1 LYS 219 HD3 -0.01 0.09 -0.05 -0.04 1.68 1.68 1aj8B1 LYS 219 HE2 0.04 -0.15 -0.07 -0.04 2.99 2.77 1aj8B1 LYS 219 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 1aj8B1 GLY 220 H 0.02 0.44 -0.33 -0.55 8.43 8.02 1aj8B1 GLY 220 HA2 0.02 0.11 0.37 -0.51 4.01 4.00 1aj8B1 GLY 220 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1aj8B1 PRO 221 HA 0.02 -0.00 0.28 -0.51 4.44 4.23 1aj8B1 PRO 221 HB2 0.01 0.06 -0.03 -0.04 2.28 2.27 1aj8B1 PRO 221 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1aj8B1 PRO 221 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1aj8B1 PRO 221 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1aj8B1 PRO 221 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1aj8B1 PRO 221 HD3 0.01 0.20 0.19 -0.04 3.65 4.02 1aj8B1 ILE 222 H 0.04 0.10 -0.33 -0.55 8.25 7.51 1aj8B1 ILE 222 HA 0.04 0.22 0.87 -0.75 4.18 4.56 1aj8B1 ILE 222 HB 0.02 0.03 0.14 -0.04 1.89 2.03 1aj8B1 ILE 222 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 1aj8B1 ILE 222 HG13 0.01 -0.01 -0.25 -0.04 1.21 0.92 1aj8B1 ILE 222 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 1aj8B1 ILE 222 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.82 1aj8B1 HIS 223 H 0.11 0.37 -0.49 -0.55 8.41 7.85 1aj8B1 HIS 223 HA 0.02 0.16 0.79 -0.75 4.63 4.85 1aj8B1 HIS 223 HB2 -0.02 0.00 -0.02 -0.04 3.26 3.19 1aj8B1 HIS 223 HB3 -0.04 0.21 0.21 -0.04 3.20 3.54 1aj8B1 HIS 223 HD2 -0.03 0.20 -0.43 -0.04 6.97 6.66 1aj8B1 HIS 223 HE1 0.09 0.01 0.03 -0.04 7.75 7.84 1aj8B1 GLY 224 H -0.62 0.15 0.23 -0.55 8.43 7.64 1aj8B1 GLY 224 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 1aj8B1 GLY 224 HA3 -0.60 0.07 0.40 -0.51 4.01 3.36 1aj8B1 GLY 225 H -0.03 0.56 -0.35 -0.55 8.43 8.07 1aj8B1 GLY 225 HA2 0.00 -0.07 0.38 -0.51 4.01 3.81 1aj8B1 GLY 225 HA3 0.00 0.20 0.07 -0.51 4.01 3.78 1aj8B1 ALA 226 H 0.06 0.54 -0.43 -0.55 8.40 8.03 1aj8B1 ALA 226 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1aj8B1 ALA 226 HB3 0.07 0.03 0.05 -0.04 1.41 1.51 1aj8B1 VAL 227 H 0.10 0.49 -0.33 -0.55 8.24 7.95 1aj8B1 VAL 227 HA 0.04 0.24 0.47 -0.75 4.13 4.12 1aj8B1 VAL 227 HB 0.17 0.00 0.09 -0.04 2.12 2.34 1aj8B1 VAL 227 HG13 0.15 0.10 -0.18 -0.04 0.97 1.01 1aj8B1 VAL 227 HG23 0.17 -0.02 -0.05 -0.04 0.95 1.01 1aj8B1 GLU 228 H 0.03 0.41 -0.23 -0.55 8.60 8.27 1aj8B1 GLU 228 HA 0.02 0.08 0.69 -0.75 4.29 4.34 1aj8B1 GLU 228 HB2 -0.03 0.17 0.17 -0.04 2.09 2.35 1aj8B1 GLU 228 HB3 -0.10 0.01 0.01 -0.04 1.99 1.87 1aj8B1 GLU 228 HG2 -0.16 0.21 0.09 -0.04 2.34 2.45 1aj8B1 GLU 228 HG3 0.06 -0.16 -0.01 -0.04 2.34 2.18 1aj8B1 GLU 229 H -0.04 0.33 0.00 -0.55 8.60 8.34 1aj8B1 GLU 229 HA -0.09 0.05 0.38 -0.75 4.29 3.87 1aj8B1 GLU 229 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 1aj8B1 GLU 229 HB3 -0.05 0.00 0.04 -0.04 1.99 1.95 1aj8B1 GLU 229 HG2 -0.02 0.16 0.02 -0.04 2.34 2.45 1aj8B1 GLU 229 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1aj8B1 ALA 230 H -0.15 0.69 -0.22 -0.55 8.40 8.17 1aj8B1 ALA 230 HA -0.46 0.06 0.39 -0.75 4.34 3.58 1aj8B1 ALA 230 HB3 -0.38 0.00 0.00 -0.04 1.41 0.99 1aj8B1 ILE 231 H -0.27 0.32 -0.13 -0.55 8.25 7.61 1aj8B1 ILE 231 HA -0.52 0.05 0.42 -0.75 4.18 3.38 1aj8B1 ILE 231 HB -0.02 -0.08 0.09 -0.04 1.89 1.84 1aj8B1 ILE 231 HG12 -0.21 0.02 -0.19 -0.04 1.49 1.07 1aj8B1 ILE 231 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.15 1aj8B1 ILE 231 HG23 -0.05 0.05 0.11 -0.04 0.93 1.00 1aj8B1 ILE 231 HD13 -0.14 -0.01 -0.15 -0.04 0.88 0.53 1aj8B1 LYS 232 H -0.23 0.49 -0.20 -0.55 8.42 7.92 1aj8B1 LYS 232 HA -0.16 0.01 0.40 -0.75 4.32 3.81 1aj8B1 LYS 232 HB2 -0.14 0.11 0.08 -0.04 1.87 1.88 1aj8B1 LYS 232 HB3 -0.10 -0.02 0.03 -0.04 1.79 1.66 1aj8B1 LYS 232 HG2 -0.15 -0.08 0.03 -0.04 1.46 1.22 1aj8B1 LYS 232 HG3 -0.14 0.35 0.10 -0.04 1.46 1.73 1aj8B1 LYS 232 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.55 1aj8B1 LYS 232 HD3 -0.12 -0.05 -0.04 -0.04 1.68 1.43 1aj8B1 LYS 232 HE2 -0.09 0.05 -0.20 -0.04 2.99 2.71 1aj8B1 LYS 232 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.85 1aj8B1 GLN 233 H -0.38 0.38 -0.48 -0.55 8.47 7.45 1aj8B1 GLN 233 HA -0.18 0.02 0.47 -0.75 4.36 3.92 1aj8B1 GLN 233 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.08 1aj8B1 GLN 233 HB3 -0.46 0.23 0.29 -0.04 2.02 2.05 1aj8B1 GLN 233 HG2 -0.50 -0.00 -0.30 -0.04 2.40 1.55 1aj8B1 GLN 233 HG3 -0.47 -0.06 -0.02 -0.04 2.39 1.80 1aj8B1 GLN 233 HE21 -0.06 0.38 0.09 -0.04 6.97 7.34 1aj8B1 GLN 233 HE22 -0.62 0.01 0.04 -0.04 7.69 7.08 1aj8B1 PHE 234 H -0.64 0.41 -0.14 -0.55 8.34 7.42 1aj8B1 PHE 234 HA -0.35 0.01 0.38 -0.75 4.62 3.91 1aj8B1 PHE 234 HB2 -0.20 0.10 0.17 -0.04 3.15 3.17 1aj8B1 PHE 234 HB3 -0.20 -0.07 0.02 -0.04 3.06 2.78 1aj8B1 PHE 234 HD2 -0.32 -0.07 -0.04 -0.04 7.28 6.82 1aj8B1 PHE 234 HE2 -0.62 0.00 -0.00 -0.04 7.38 6.71 1aj8B1 PHE 234 HZ -2.20 0.02 0.00 -0.04 7.32 5.11 1aj8B1 MET 235 H -0.08 0.48 -0.10 -0.55 8.47 8.23 1aj8B1 MET 235 HA -0.02 -0.02 0.36 -0.75 4.52 4.09 1aj8B1 MET 235 HB2 -0.09 0.13 0.09 -0.04 2.15 2.24 1aj8B1 MET 235 HB3 -0.04 -0.02 0.05 -0.04 2.03 1.98 1aj8B1 MET 235 HG2 -0.03 -0.09 0.03 -0.04 2.63 2.49 1aj8B1 MET 235 HG3 -0.09 0.30 0.09 -0.04 2.56 2.82 1aj8B1 MET 235 HE3 -0.12 0.01 -0.00 -0.04 2.10 1.94 1aj8B1 GLU 236 H -0.14 0.35 -0.44 -0.55 8.60 7.82 1aj8B1 GLU 236 HA -0.03 0.01 0.40 -0.75 4.29 3.91 1aj8B1 GLU 236 HB2 -0.04 0.07 0.12 -0.04 2.09 2.19 1aj8B1 GLU 236 HB3 -0.15 0.10 0.18 -0.04 1.99 2.08 1aj8B1 GLU 236 HG2 0.10 -0.00 -0.19 -0.04 2.34 2.21 1aj8B1 GLU 236 HG3 0.07 -0.04 0.01 -0.04 2.34 2.33 1aj8B1 ILE 237 H -0.34 0.50 -0.12 -0.55 8.25 7.74 1aj8B1 ILE 237 HA -0.30 -0.02 0.33 -0.75 4.18 3.44 1aj8B1 ILE 237 HB -0.28 0.16 0.10 -0.04 1.89 1.83 1aj8B1 ILE 237 HG12 -1.47 -0.08 0.00 -0.04 1.49 -0.10 1aj8B1 ILE 237 HG13 -1.30 0.19 0.10 -0.04 1.21 0.16 1aj8B1 ILE 237 HG23 -0.13 -0.08 -0.19 -0.04 0.93 0.49 1aj8B1 ILE 237 HD13 -0.72 -0.04 -0.07 -0.04 0.88 0.02 1aj8B1 GLY 238 H -0.09 0.36 -0.42 -0.55 8.43 7.73 1aj8B1 GLY 238 HA2 -0.02 0.09 0.32 -0.51 4.01 3.89 1aj8B1 GLY 238 HA3 -0.01 0.14 0.55 -0.51 4.01 4.19 1aj8B1 SER 239 H -0.02 0.33 -0.27 -0.55 8.46 7.95 1aj8B1 SER 239 HA -0.00 0.17 0.56 -0.75 4.49 4.46 1aj8B1 SER 239 HB2 0.02 -0.04 0.09 -0.04 3.95 3.97 1aj8B1 SER 239 HB3 0.01 0.21 -0.10 -0.04 3.93 4.01 1aj8B1 PRO 240 HA -0.01 0.06 0.38 -0.51 4.44 4.36 1aj8B1 PRO 240 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 1aj8B1 PRO 240 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 1aj8B1 PRO 240 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 1aj8B1 PRO 240 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 1aj8B1 PRO 240 HD2 0.01 0.15 0.24 -0.04 3.68 4.04 1aj8B1 PRO 240 HD3 0.00 0.16 0.12 -0.04 3.65 3.90 1aj8B1 GLU 241 H 0.02 0.06 -0.57 -0.55 8.60 7.57 1aj8B1 GLU 241 HA 0.04 0.14 0.56 -0.75 4.29 4.28 1aj8B1 GLU 241 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 1aj8B1 GLU 241 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 1aj8B1 GLU 241 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 1aj8B1 GLU 241 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 1aj8B1 LYS 242 H 0.04 0.49 -0.01 -0.55 8.42 8.39 1aj8B1 LYS 242 HA 0.09 0.13 0.72 -0.75 4.32 4.50 1aj8B1 LYS 242 HB2 0.04 0.14 0.13 -0.04 1.87 2.15 1aj8B1 LYS 242 HB3 0.11 -0.02 0.17 -0.04 1.79 2.01 1aj8B1 LYS 242 HG2 0.06 -0.05 -0.05 -0.04 1.46 1.37 1aj8B1 LYS 242 HG3 0.04 -0.07 0.06 -0.04 1.46 1.45 1aj8B1 LYS 242 HD2 0.06 0.20 0.12 -0.04 1.69 2.03 1aj8B1 LYS 242 HD3 0.06 -0.05 0.04 -0.04 1.68 1.70 1aj8B1 LYS 242 HE2 0.04 -0.06 0.00 -0.04 2.99 2.93 1aj8B1 LYS 242 HE3 0.03 -0.03 0.02 -0.04 2.99 2.98 1aj8B1 VAL 243 H 0.05 0.22 -0.28 -0.55 8.24 7.68 1aj8B1 VAL 243 HA 0.10 0.06 0.31 -0.75 4.13 3.85 1aj8B1 VAL 243 HB 0.04 0.08 0.08 -0.04 2.12 2.27 1aj8B1 VAL 243 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 1aj8B1 VAL 243 HG23 -0.04 0.02 0.02 -0.04 0.95 0.92 1aj8B1 GLU 244 H 0.10 0.22 -0.13 -0.55 8.60 8.24 1aj8B1 GLU 244 HA 0.08 0.05 0.35 -0.75 4.29 4.02 1aj8B1 GLU 244 HB2 0.12 0.02 0.09 -0.04 2.09 2.29 1aj8B1 GLU 244 HB3 0.17 0.02 0.03 -0.04 1.99 2.17 1aj8B1 GLU 244 HG2 0.40 0.01 -0.10 -0.04 2.34 2.61 1aj8B1 GLU 244 HG3 0.30 -0.01 0.05 -0.04 2.34 2.63 1aj8B1 GLU 245 H 0.18 0.14 -0.31 -0.55 8.60 8.07 1aj8B1 GLU 245 HA 0.21 0.02 0.39 -0.75 4.29 4.15 1aj8B1 GLU 245 HB2 0.13 -0.01 0.13 -0.04 2.09 2.30 1aj8B1 GLU 245 HB3 0.17 0.16 0.21 -0.04 1.99 2.49 1aj8B1 GLU 245 HG2 0.11 -0.01 -0.14 -0.04 2.34 2.27 1aj8B1 GLU 245 HG3 0.10 -0.02 0.03 -0.04 2.34 2.41 1aj8B1 TRP 246 H 0.34 0.66 0.05 -0.55 7.97 8.48 1aj8B1 TRP 246 HA 0.03 -0.01 0.38 -0.75 4.62 4.27 1aj8B1 TRP 246 HB2 0.04 0.04 0.10 -0.04 3.23 3.37 1aj8B1 TRP 246 HB3 0.06 0.06 0.14 -0.04 3.23 3.45 1aj8B1 TRP 246 HD1 0.01 0.04 -0.04 -0.04 7.22 7.19 1aj8B1 TRP 246 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.09 1aj8B1 TRP 246 HE3 0.09 0.07 -0.27 -0.04 7.59 7.45 1aj8B1 TRP 246 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.33 1aj8B1 TRP 246 HZ3 0.08 -0.02 -0.08 -0.04 7.13 7.07 1aj8B1 TRP 246 HH2 -0.02 -0.03 -0.05 -0.04 7.19 7.05 1aj8B1 PHE 247 H 0.51 0.87 -0.09 -0.55 8.34 9.07 1aj8B1 PHE 247 HA 0.11 -0.02 0.32 -0.75 4.62 4.28 1aj8B1 PHE 247 HB2 0.11 -0.02 0.05 -0.04 3.15 3.24 1aj8B1 PHE 247 HB3 -0.27 0.12 0.14 -0.04 3.06 3.01 1aj8B1 PHE 247 HD2 -0.94 0.02 -0.11 -0.04 7.28 6.21 1aj8B1 PHE 247 HE2 -0.46 -0.00 -0.08 -0.04 7.38 6.79 1aj8B1 PHE 247 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.17 1aj8B1 PHE 248 H 0.11 0.56 -0.13 -0.55 8.34 8.34 1aj8B1 PHE 248 HA -0.25 0.04 0.67 -0.75 4.62 4.33 1aj8B1 PHE 248 HB2 0.01 0.13 0.17 -0.04 3.15 3.42 1aj8B1 PHE 248 HB3 -0.06 -0.04 0.04 -0.04 3.06 2.96 1aj8B1 PHE 248 HD2 -0.04 0.05 0.02 -0.04 7.28 7.28 1aj8B1 PHE 248 HE2 -0.30 -0.02 -0.00 -0.04 7.38 7.02 1aj8B1 PHE 248 HZ -1.24 -0.01 0.00 -0.04 7.32 6.03 1aj8B1 LYS 249 H -0.04 0.56 0.02 -0.55 8.42 8.41 1aj8B1 LYS 249 HA -0.08 0.01 0.43 -0.75 4.32 3.93 1aj8B1 LYS 249 HB2 -0.07 -0.05 0.09 -0.04 1.87 1.80 1aj8B1 LYS 249 HB3 -0.13 0.14 0.17 -0.04 1.79 1.93 1aj8B1 LYS 249 HG2 -0.25 -0.03 -0.38 -0.04 1.46 0.76 1aj8B1 LYS 249 HG3 -0.14 -0.04 -0.03 -0.04 1.46 1.21 1aj8B1 LYS 249 HD2 -0.26 -0.05 -0.04 -0.04 1.69 1.31 1aj8B1 LYS 249 HD3 -0.43 0.02 0.09 -0.04 1.68 1.31 1aj8B1 LYS 249 HE2 -1.63 0.02 -0.04 -0.04 2.99 1.31 1aj8B1 LYS 249 HE3 -0.63 0.02 -0.42 -0.04 2.99 1.92 1aj8B1 ALA 250 H -0.52 0.53 -0.31 -0.55 8.40 7.55 1aj8B1 ALA 250 HA -0.47 0.01 0.39 -0.75 4.34 3.51 1aj8B1 ALA 250 HB3 -1.01 0.06 0.01 -0.04 1.41 0.43 1aj8B1 LEU 251 H -0.49 0.47 -0.01 -0.55 8.37 7.80 1aj8B1 LEU 251 HA -0.27 0.06 0.40 -0.75 4.35 3.80 1aj8B1 LEU 251 HB2 -0.24 0.04 0.22 -0.04 1.64 1.62 1aj8B1 LEU 251 HB3 -0.15 -0.03 0.02 -0.04 1.64 1.44 1aj8B1 LEU 251 HG -1.34 0.15 0.07 -0.04 1.64 0.48 1aj8B1 LEU 251 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 1aj8B1 LEU 251 HD23 -0.44 -0.02 -0.01 -0.04 0.89 0.37 1aj8B1 GLN 252 H -0.14 0.58 -0.25 -0.55 8.47 8.12 1aj8B1 GLN 252 HA -0.06 0.03 0.49 -0.75 4.36 4.07 1aj8B1 GLN 252 HB2 -0.04 -0.07 0.09 -0.04 2.15 2.09 1aj8B1 GLN 252 HB3 -0.07 0.14 0.17 -0.04 2.02 2.23 1aj8B1 GLN 252 HG2 -0.05 -0.00 -0.14 -0.04 2.40 2.16 1aj8B1 GLN 252 HG3 -0.04 -0.07 -0.00 -0.04 2.39 2.23 1aj8B1 GLN 252 HE21 -0.06 -0.04 -0.05 -0.04 6.97 6.78 1aj8B1 GLN 252 HE22 -0.05 -0.02 -0.14 -0.04 7.69 7.44 1aj8B1 GLN 253 H -0.16 0.41 -0.24 -0.55 8.47 7.93 1aj8B1 GLN 253 HA -0.09 0.04 0.52 -0.75 4.36 4.08 1aj8B1 GLN 253 HB2 -0.19 0.21 0.23 -0.04 2.15 2.36 1aj8B1 GLN 253 HB3 -0.13 -0.09 0.06 -0.04 2.02 1.82 1aj8B1 GLN 253 HG2 -0.09 -0.06 0.06 -0.04 2.40 2.27 1aj8B1 GLN 253 HG3 -0.09 -0.03 0.02 -0.04 2.39 2.25 1aj8B1 GLN 253 HE21 -0.14 -0.05 -0.05 -0.04 6.97 6.68 1aj8B1 GLN 253 HE22 -0.13 -0.02 -0.02 -0.04 7.69 7.48 1aj8B1 LYS 254 H -0.12 0.26 -0.81 -0.55 8.42 7.20 1aj8B1 LYS 254 HA -0.09 0.06 0.24 -0.75 4.32 3.78 1aj8B1 LYS 254 HB2 -0.06 0.16 -0.09 -0.04 1.87 1.84 1aj8B1 LYS 254 HB3 -0.05 -0.11 0.17 -0.04 1.79 1.76 1aj8B1 LYS 254 HG2 -0.05 0.06 0.01 -0.04 1.46 1.43 1aj8B1 LYS 254 HG3 -0.05 0.10 -0.21 -0.04 1.46 1.26 1aj8B1 LYS 254 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1aj8B1 LYS 254 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 1aj8B1 LYS 254 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 1aj8B1 LYS 254 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.95 1aj8B1 ARG 255 H -0.17 0.54 -0.20 -0.55 8.46 8.07 1aj8B1 ARG 255 HA -0.09 0.05 0.60 -0.75 4.34 4.15 1aj8B1 ARG 255 HB2 -0.16 0.03 -0.03 -0.04 1.90 1.69 1aj8B1 ARG 255 HB3 -0.28 -0.05 0.02 -0.04 1.80 1.46 1aj8B1 ARG 255 HG2 -0.09 0.17 -0.20 -0.04 1.67 1.51 1aj8B1 ARG 255 HG3 -0.07 -0.04 0.01 -0.04 1.67 1.52 1aj8B1 ARG 255 HD2 -0.16 -0.01 -0.04 -0.04 3.22 2.97 1aj8B1 ARG 255 HD3 -0.42 -0.04 -0.08 -0.04 3.22 2.64 1aj8B1 LYS 256 H -0.04 0.09 0.09 -0.55 8.42 8.00 1aj8B1 LYS 256 HA -0.03 0.11 0.46 -0.75 4.32 4.10 1aj8B1 LYS 256 HB2 -0.00 -0.06 0.03 -0.04 1.87 1.80 1aj8B1 LYS 256 HB3 0.01 0.05 -0.11 -0.04 1.79 1.70 1aj8B1 LYS 256 HG2 -0.02 0.08 -0.09 -0.04 1.46 1.38 1aj8B1 LYS 256 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1aj8B1 LYS 256 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1aj8B1 LYS 256 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1aj8B1 LYS 256 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1aj8B1 LYS 256 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1aj8B1 ILE 257 H 0.02 0.17 0.07 -0.55 8.25 7.96 1aj8B1 ILE 257 HA 0.20 0.10 0.59 -0.75 4.18 4.32 1aj8B1 ILE 257 HB 0.11 -0.02 0.08 -0.04 1.89 2.01 1aj8B1 ILE 257 HG12 0.30 -0.00 -0.06 -0.04 1.49 1.68 1aj8B1 ILE 257 HG13 -0.04 0.08 -0.14 -0.04 1.21 1.07 1aj8B1 ILE 257 HG23 0.27 -0.01 -0.23 -0.04 0.93 0.92 1aj8B1 ILE 257 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1aj8B1 MET 258 H 0.11 0.20 0.09 -0.55 8.47 8.32 1aj8B1 MET 258 HA 0.05 0.05 0.44 -0.75 4.52 4.30 1aj8B1 MET 258 HB2 -0.07 0.04 -0.01 -0.04 2.15 2.07 1aj8B1 MET 258 HB3 -0.06 -0.02 -0.12 -0.04 2.03 1.80 1aj8B1 MET 258 HG2 0.03 0.12 -0.04 -0.04 2.63 2.70 1aj8B1 MET 258 HG3 -0.02 -0.01 -0.06 -0.04 2.56 2.43 1aj8B1 MET 258 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.94 1aj8B1 GLY 259 H 0.07 0.19 0.14 -0.55 8.43 8.29 1aj8B1 GLY 259 HA2 0.11 -0.15 0.14 -0.51 4.01 3.60 1aj8B1 GLY 259 HA3 0.26 0.18 0.66 -0.51 4.01 4.61 1aj8B1 ALA 260 H 0.09 0.40 -0.07 -0.55 8.40 8.27 1aj8B1 ALA 260 HA -0.03 0.11 1.09 -0.75 4.34 4.76 1aj8B1 ALA 260 HB3 0.02 0.02 -0.14 -0.04 1.41 1.28 1aj8B1 GLY 261 H 0.04 0.63 0.15 -0.55 8.43 8.70 1aj8B1 GLY 261 HA2 0.08 0.03 0.40 -0.51 4.01 4.01 1aj8B1 GLY 261 HA3 0.07 0.16 0.64 -0.51 4.01 4.37 1aj8B1 HIS 262 H 0.14 0.43 0.12 -0.55 8.41 8.55 1aj8B1 HIS 262 HA 0.09 0.01 0.47 -0.75 4.63 4.44 1aj8B1 HIS 262 HB2 0.17 0.09 -0.33 -0.04 3.26 3.15 1aj8B1 HIS 262 HB3 0.18 0.24 -0.01 -0.04 3.20 3.57 1aj8B1 HIS 262 HD2 0.22 0.01 0.08 -0.04 6.97 7.23 1aj8B1 HIS 262 HE1 0.04 0.07 0.04 -0.04 7.75 7.86 1aj8B1 ARG 263 H -0.31 0.08 0.14 -0.55 8.46 7.82 1aj8B1 ARG 263 HA 0.00 0.16 0.44 -0.75 4.34 4.19 1aj8B1 ARG 263 HB2 -0.09 0.04 0.13 -0.04 1.90 1.94 1aj8B1 ARG 263 HB3 -0.14 -0.12 0.15 -0.04 1.80 1.65 1aj8B1 ARG 263 HG2 -0.07 0.02 -0.00 -0.04 1.67 1.58 1aj8B1 ARG 263 HG3 -0.03 -0.01 -0.26 -0.04 1.67 1.32 1aj8B1 ARG 263 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.11 1aj8B1 ARG 263 HD3 -0.00 0.08 0.13 -0.04 3.22 3.38 1aj8B1 VAL 264 H 0.46 -0.12 -0.15 -0.55 8.24 7.88 1aj8B1 VAL 264 HA 0.03 0.25 0.80 -0.75 4.13 4.47 1aj8B1 VAL 264 HB -0.17 -0.10 0.08 -0.04 2.12 1.89 1aj8B1 VAL 264 HG13 -0.16 -0.02 -0.10 -0.04 0.97 0.65 1aj8B1 VAL 264 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 1aj8B1 TYR 265 H -0.08 -0.08 0.01 -0.55 8.29 7.59 1aj8B1 TYR 265 HA 0.02 0.08 0.56 -0.75 4.56 4.46 1aj8B1 TYR 265 HB2 -0.17 -0.08 0.08 -0.04 3.06 2.85 1aj8B1 TYR 265 HB3 -0.04 0.32 -0.04 -0.04 2.98 3.18 1aj8B1 TYR 265 HD2 -0.44 0.05 0.04 -0.04 7.15 6.76 1aj8B1 TYR 265 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 1aj8B1 LYS 266 H 0.17 0.50 0.35 -0.55 8.42 8.88 1aj8B1 LYS 266 HA 0.11 0.40 0.88 -0.75 4.32 4.95 1aj8B1 LYS 266 HB2 0.09 -0.04 0.10 -0.04 1.87 1.97 1aj8B1 LYS 266 HB3 0.08 -0.02 0.18 -0.04 1.79 1.99 1aj8B1 LYS 266 HG2 0.08 0.08 -0.10 -0.04 1.46 1.49 1aj8B1 LYS 266 HG3 0.07 -0.08 -0.00 -0.04 1.46 1.41 1aj8B1 LYS 266 HD2 0.07 -0.03 0.07 -0.04 1.69 1.77 1aj8B1 LYS 266 HD3 0.11 0.23 -0.25 -0.04 1.68 1.73 1aj8B1 LYS 266 HE2 0.08 0.06 -0.20 -0.04 2.99 2.89 1aj8B1 LYS 266 HE3 0.06 -0.11 -0.02 -0.04 2.99 2.87 1aj8B1 THR 267 H 0.14 0.01 0.01 -0.55 8.28 7.89 1aj8B1 THR 267 HA 0.08 0.20 0.69 -0.75 4.39 4.61 1aj8B1 THR 267 HB 0.08 0.12 -0.06 -0.04 4.32 4.41 1aj8B1 THR 267 HG23 0.08 0.04 -0.28 -0.04 1.22 1.02 1aj8B1 TYR 268 H 0.17 0.15 0.07 -0.55 8.29 8.13 1aj8B1 TYR 268 HA -0.03 -0.04 0.42 -0.75 4.56 4.16 1aj8B1 TYR 268 HB2 -0.02 0.03 0.14 -0.04 3.06 3.16 1aj8B1 TYR 268 HB3 -0.05 0.02 -0.04 -0.04 2.98 2.87 1aj8B1 TYR 268 HD2 -0.01 0.08 -0.09 -0.04 7.15 7.09 1aj8B1 TYR 268 HE2 0.09 -0.00 -0.24 -0.04 6.85 6.66 1aj8B1 ASP 269 H -0.28 0.50 0.29 -0.55 8.40 8.36 1aj8B1 ASP 269 HA -0.93 0.13 0.49 -0.75 4.63 3.55 1aj8B1 ASP 269 HB2 -0.20 0.25 0.33 -0.04 2.71 3.05 1aj8B1 ASP 269 HB3 -0.13 -0.15 0.14 -0.04 2.70 2.52 1aj8B1 PRO 270 HA -0.07 0.14 0.45 -0.51 4.44 4.45 1aj8B1 PRO 270 HB2 -0.12 -0.08 0.02 -0.04 2.28 2.06 1aj8B1 PRO 270 HB3 -0.11 0.28 0.21 -0.04 2.02 2.36 1aj8B1 PRO 270 HG2 -0.11 -0.07 0.01 -0.04 2.03 1.83 1aj8B1 PRO 270 HG3 -0.08 0.00 -0.27 -0.04 2.03 1.64 1aj8B1 PRO 270 HD2 -1.36 -0.01 0.19 -0.04 3.68 2.46 1aj8B1 PRO 270 HD3 -0.52 0.36 0.15 -0.04 3.65 3.60 1aj8B1 ARG 271 H -0.13 0.11 -0.23 -0.55 8.46 7.66 1aj8B1 ARG 271 HA -0.14 0.13 0.48 -0.75 4.34 4.05 1aj8B1 ARG 271 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.79 1aj8B1 ARG 271 HB3 -0.08 0.08 0.03 -0.04 1.80 1.79 1aj8B1 ARG 271 HG2 -0.10 0.06 0.05 -0.04 1.67 1.64 1aj8B1 ARG 271 HG3 -0.05 -0.12 0.01 -0.04 1.67 1.48 1aj8B1 ARG 271 HD2 -0.02 0.39 0.12 -0.04 3.22 3.67 1aj8B1 ARG 271 HD3 0.09 0.03 0.05 -0.04 3.22 3.35 1aj8B1 ALA 272 H 0.03 0.11 -0.35 -0.55 8.40 7.64 1aj8B1 ALA 272 HA 0.38 0.01 0.34 -0.75 4.34 4.31 1aj8B1 ALA 272 HB3 0.15 0.03 -0.24 -0.04 1.41 1.31 1aj8B1 ARG 273 H 0.15 0.37 -0.37 -0.55 8.46 8.06 1aj8B1 ARG 273 HA 0.03 0.05 0.33 -0.75 4.34 3.99 1aj8B1 ARG 273 HB2 -0.03 0.20 0.14 -0.04 1.90 2.17 1aj8B1 ARG 273 HB3 -0.09 -0.01 -0.05 -0.04 1.80 1.62 1aj8B1 ARG 273 HG2 -0.29 -0.03 -0.03 -0.04 1.67 1.28 1aj8B1 ARG 273 HG3 0.11 0.10 -0.11 -0.04 1.67 1.73 1aj8B1 ARG 273 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.11 1aj8B1 ARG 273 HD3 -0.14 -0.01 -0.02 -0.04 3.22 3.01 1aj8B1 ILE 274 H -0.05 0.33 -0.18 -0.55 8.25 7.80 1aj8B1 ILE 274 HA -0.05 0.06 0.38 -0.75 4.18 3.81 1aj8B1 ILE 274 HB -0.23 0.07 0.11 -0.04 1.89 1.80 1aj8B1 ILE 274 HG12 -0.07 0.00 0.01 -0.04 1.49 1.39 1aj8B1 ILE 274 HG13 -0.09 0.10 0.10 -0.04 1.21 1.27 1aj8B1 ILE 274 HG23 -0.08 -0.00 -0.10 -0.04 0.93 0.70 1aj8B1 ILE 274 HD13 -0.13 -0.03 -0.06 -0.04 0.88 0.61 1aj8B1 PHE 275 H 0.04 0.51 -0.19 -0.55 8.34 8.14 1aj8B1 PHE 275 HA -0.01 0.04 0.31 -0.75 4.62 4.20 1aj8B1 PHE 275 HB2 0.07 0.07 0.13 -0.04 3.15 3.37 1aj8B1 PHE 275 HB3 0.13 -0.13 -0.21 -0.04 3.06 2.81 1aj8B1 PHE 275 HD2 -0.18 -0.03 -0.06 -0.04 7.28 6.97 1aj8B1 PHE 275 HE2 -0.61 0.01 -0.05 -0.04 7.38 6.70 1aj8B1 PHE 275 HZ -0.67 0.09 0.02 -0.04 7.32 6.71 1aj8B1 LYS 276 H -0.07 0.62 -0.27 -0.55 8.42 8.14 1aj8B1 LYS 276 HA -0.86 -0.03 0.34 -0.75 4.32 3.02 1aj8B1 LYS 276 HB2 -1.26 0.02 0.08 -0.04 1.87 0.67 1aj8B1 LYS 276 HB3 -0.42 0.18 0.12 -0.04 1.79 1.63 1aj8B1 LYS 276 HG2 -0.52 0.00 -0.24 -0.04 1.46 0.66 1aj8B1 LYS 276 HG3 -2.13 -0.04 -0.01 -0.04 1.46 -0.77 1aj8B1 LYS 276 HD2 -0.30 -0.02 -0.05 -0.04 1.69 1.27 1aj8B1 LYS 276 HD3 -0.30 0.02 -0.05 -0.04 1.68 1.30 1aj8B1 LYS 276 HE2 -0.13 0.01 -0.06 -0.04 2.99 2.76 1aj8B1 LYS 276 HE3 -0.52 -0.01 -0.06 -0.04 2.99 2.37 1aj8B1 LYS 277 H -0.13 0.42 -0.24 -0.55 8.42 7.92 1aj8B1 LYS 277 HA -0.17 0.03 0.39 -0.75 4.32 3.82 1aj8B1 LYS 277 HB2 -0.13 0.17 0.16 -0.04 1.87 2.03 1aj8B1 LYS 277 HB3 -0.23 -0.03 0.01 -0.04 1.79 1.49 1aj8B1 LYS 277 HG2 -0.15 -0.05 0.03 -0.04 1.46 1.25 1aj8B1 LYS 277 HG3 -0.12 0.25 0.09 -0.04 1.46 1.64 1aj8B1 LYS 277 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.51 1aj8B1 LYS 277 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 1aj8B1 LYS 277 HE2 -0.12 -0.00 -0.03 -0.04 2.99 2.80 1aj8B1 LYS 277 HE3 -0.11 0.00 -0.07 -0.04 2.99 2.76 1aj8B1 TYR 278 H 0.16 0.42 -0.13 -0.55 8.29 8.18 1aj8B1 TYR 278 HA -0.04 0.04 0.46 -0.75 4.56 4.27 1aj8B1 TYR 278 HB2 0.01 0.08 0.11 -0.04 3.06 3.22 1aj8B1 TYR 278 HB3 -0.00 -0.03 -0.01 -0.04 2.98 2.90 1aj8B1 TYR 278 HD2 -0.06 0.13 0.02 -0.04 7.15 7.20 1aj8B1 TYR 278 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 1aj8B1 ALA 279 H 0.11 0.60 -0.22 -0.55 8.40 8.35 1aj8B1 ALA 279 HA 0.16 -0.04 0.34 -0.75 4.34 4.05 1aj8B1 ALA 279 HB3 0.28 0.03 0.05 -0.04 1.41 1.73 1aj8B1 SER 280 H -0.01 0.53 -0.27 -0.55 8.46 8.16 1aj8B1 SER 280 HA -0.86 -0.01 0.38 -0.75 4.49 3.25 1aj8B1 SER 280 HB2 -0.17 0.04 0.11 -0.04 3.95 3.89 1aj8B1 SER 280 HB3 -0.21 0.17 0.14 -0.04 3.93 3.99 1aj8B1 LYS 281 H -0.10 0.26 -0.22 -0.55 8.42 7.80 1aj8B1 LYS 281 HA -0.11 0.09 0.60 -0.75 4.32 4.15 1aj8B1 LYS 281 HB2 -0.14 -0.02 0.07 -0.04 1.87 1.73 1aj8B1 LYS 281 HB3 -0.09 0.02 0.15 -0.04 1.79 1.83 1aj8B1 LYS 281 HG2 -0.04 -0.06 -0.04 -0.04 1.46 1.28 1aj8B1 LYS 281 HG3 0.00 0.04 -0.19 -0.04 1.46 1.28 1aj8B1 LYS 281 HD2 -0.07 0.04 0.05 -0.04 1.69 1.66 1aj8B1 LYS 281 HD3 -0.09 -0.04 0.00 -0.04 1.68 1.52 1aj8B1 LYS 281 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1aj8B1 LYS 281 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1aj8B1 LEU 282 H 0.03 0.61 0.05 -0.55 8.37 8.51 1aj8B1 LEU 282 HA 0.07 0.21 0.97 -0.75 4.35 4.84 1aj8B1 LEU 282 HB2 0.07 0.03 0.06 -0.04 1.64 1.75 1aj8B1 LEU 282 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 1aj8B1 LEU 282 HG 0.12 -0.07 -0.17 -0.04 1.64 1.48 1aj8B1 LEU 282 HD13 0.16 -0.01 -0.04 -0.04 0.93 0.99 1aj8B1 LEU 282 HD23 0.26 0.01 -0.08 -0.04 0.89 1.05 1aj8B1 GLY 283 H 0.05 0.40 -0.09 -0.55 8.43 8.25 1aj8B1 GLY 283 HA2 0.11 0.09 0.47 -0.51 4.01 4.17 1aj8B1 GLY 283 HA3 0.18 0.01 0.30 -0.51 4.01 3.99 1aj8B1 ASP 284 H 0.17 0.07 0.15 -0.55 8.40 8.25 1aj8B1 ASP 284 HA 0.07 0.12 0.48 -0.75 4.63 4.55 1aj8B1 ASP 284 HB2 0.15 0.14 0.13 -0.04 2.71 3.09 1aj8B1 ASP 284 HB3 0.20 -0.07 0.15 -0.04 2.70 2.93 1aj8B1 LYS 285 H 0.05 0.19 0.19 -0.55 8.42 8.30 1aj8B1 LYS 285 HA 0.04 0.18 0.35 -0.75 4.32 4.14 1aj8B1 LYS 285 HB2 0.03 -0.10 0.19 -0.04 1.87 1.95 1aj8B1 LYS 285 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 1aj8B1 LYS 285 HG2 0.00 0.04 0.15 -0.04 1.46 1.61 1aj8B1 LYS 285 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 1aj8B1 LYS 285 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.60 1aj8B1 LYS 285 HD3 -0.07 0.02 0.03 -0.04 1.68 1.63 1aj8B1 LYS 285 HE2 -0.05 0.13 0.02 -0.04 2.99 3.05 1aj8B1 LYS 285 HE3 -0.04 -0.05 0.03 -0.04 2.99 2.89 1aj8B1 LYS 286 H 0.06 0.14 0.00 -0.55 8.42 8.07 1aj8B1 LYS 286 HA 0.05 0.08 0.43 -0.75 4.32 4.12 1aj8B1 LYS 286 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 1aj8B1 LYS 286 HB3 0.05 -0.02 0.10 -0.04 1.79 1.87 1aj8B1 LYS 286 HG2 0.02 0.01 -0.20 -0.04 1.46 1.25 1aj8B1 LYS 286 HG3 0.03 -0.06 0.08 -0.04 1.46 1.47 1aj8B1 LYS 286 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1aj8B1 LYS 286 HD3 0.03 0.04 0.04 -0.04 1.68 1.75 1aj8B1 LYS 286 HE2 0.01 0.54 0.25 -0.04 2.99 3.75 1aj8B1 LYS 286 HE3 0.01 -0.20 0.17 -0.04 2.99 2.93 1aj8B1 LEU 287 H 0.09 0.09 -0.22 -0.55 8.37 7.78 1aj8B1 LEU 287 HA -0.01 0.06 0.28 -0.75 4.35 3.93 1aj8B1 LEU 287 HB2 0.13 -0.04 0.07 -0.04 1.64 1.76 1aj8B1 LEU 287 HB3 0.08 0.04 -0.06 -0.04 1.64 1.66 1aj8B1 LEU 287 HG 0.11 0.01 -0.01 -0.04 1.64 1.70 1aj8B1 LEU 287 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 1aj8B1 LEU 287 HD23 0.17 0.00 0.01 -0.04 0.89 1.03 1aj8B1 PHE 288 H 0.21 0.62 -0.32 -0.55 8.34 8.29 1aj8B1 PHE 288 HA 0.07 -0.04 0.34 -0.75 4.62 4.24 1aj8B1 PHE 288 HB2 0.07 0.09 -0.05 -0.04 3.15 3.21 1aj8B1 PHE 288 HB3 0.04 0.14 0.08 -0.04 3.06 3.28 1aj8B1 PHE 288 HD2 0.07 0.02 -0.36 -0.04 7.28 6.98 1aj8B1 PHE 288 HE2 -0.19 0.02 -0.11 -0.04 7.38 7.06 1aj8B1 PHE 288 HZ -0.30 -0.02 -0.06 -0.04 7.32 6.90 1aj8B1 GLU 289 H 0.19 0.60 -0.07 -0.55 8.60 8.76 1aj8B1 GLU 289 HA 0.18 0.01 0.41 -0.75 4.29 4.13 1aj8B1 GLU 289 HB2 0.06 0.13 0.27 -0.04 2.09 2.50 1aj8B1 GLU 289 HB3 0.06 -0.09 0.05 -0.04 1.99 1.97 1aj8B1 GLU 289 HG2 0.11 -0.04 0.04 -0.04 2.34 2.41 1aj8B1 GLU 289 HG3 0.14 0.21 0.06 -0.04 2.34 2.71 1aj8B1 ILE 290 H -0.05 0.74 -0.05 -0.55 8.25 8.34 1aj8B1 ILE 290 HA -0.08 -0.07 0.34 -0.75 4.18 3.62 1aj8B1 ILE 290 HB -0.16 0.14 0.10 -0.04 1.89 1.93 1aj8B1 ILE 290 HG12 -0.05 -0.19 -0.36 -0.04 1.49 0.85 1aj8B1 ILE 290 HG13 -0.03 0.07 -0.04 -0.04 1.21 1.17 1aj8B1 ILE 290 HG23 -0.13 0.03 -0.17 -0.04 0.93 0.61 1aj8B1 ILE 290 HD13 -0.03 0.06 -0.38 -0.04 0.88 0.49 1aj8B1 ALA 291 H -0.50 0.70 -0.11 -0.55 8.40 7.95 1aj8B1 ALA 291 HA -0.84 -0.00 0.38 -0.75 4.34 3.13 1aj8B1 ALA 291 HB3 -1.55 0.02 0.07 -0.04 1.41 -0.10 1aj8B1 GLU 292 H -0.19 0.64 -0.23 -0.55 8.60 8.27 1aj8B1 GLU 292 HA 0.17 -0.01 0.45 -0.75 4.29 4.14 1aj8B1 GLU 292 HB2 0.02 0.20 0.23 -0.04 2.09 2.51 1aj8B1 GLU 292 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.97 1aj8B1 GLU 292 HG2 0.11 -0.05 0.00 -0.04 2.34 2.36 1aj8B1 GLU 292 HG3 0.23 0.02 -0.03 -0.04 2.34 2.51 1aj8B1 ARG 293 H -0.04 0.63 0.00 -0.55 8.46 8.50 1aj8B1 ARG 293 HA 0.00 0.03 0.46 -0.75 4.34 4.07 1aj8B1 ARG 293 HB2 -0.03 0.11 0.23 -0.04 1.90 2.17 1aj8B1 ARG 293 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.71 1aj8B1 ARG 293 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 1aj8B1 ARG 293 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 1aj8B1 ARG 293 HD2 0.02 0.17 0.08 -0.04 3.22 3.45 1aj8B1 ARG 293 HD3 0.02 -0.06 0.05 -0.04 3.22 3.19 1aj8B1 LEU 294 H -0.06 0.57 -0.15 -0.55 8.37 8.19 1aj8B1 LEU 294 HA -0.03 -0.01 0.38 -0.75 4.35 3.93 1aj8B1 LEU 294 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1aj8B1 LEU 294 HB3 0.08 0.13 0.08 -0.04 1.64 1.89 1aj8B1 LEU 294 HG 0.25 -0.02 -0.20 -0.04 1.64 1.63 1aj8B1 LEU 294 HD13 0.42 -0.02 -0.00 -0.04 0.93 1.29 1aj8B1 LEU 294 HD23 0.13 0.00 -0.08 -0.04 0.89 0.91 1aj8B1 GLU 295 H -0.01 0.53 -0.28 -0.55 8.60 8.30 1aj8B1 GLU 295 HA -0.16 -0.02 0.37 -0.75 4.29 3.72 1aj8B1 GLU 295 HB2 -0.04 0.11 0.12 -0.04 2.09 2.24 1aj8B1 GLU 295 HB3 0.12 0.18 0.15 -0.04 1.99 2.40 1aj8B1 GLU 295 HG2 0.08 -0.09 0.01 -0.04 2.34 2.30 1aj8B1 GLU 295 HG3 0.11 -0.06 -0.01 -0.04 2.34 2.34 1aj8B1 ARG 296 H -0.01 0.47 -0.31 -0.55 8.46 8.06 1aj8B1 ARG 296 HA 0.01 0.02 0.48 -0.75 4.34 4.09 1aj8B1 ARG 296 HB2 -0.01 0.17 0.19 -0.04 1.90 2.21 1aj8B1 ARG 296 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 1aj8B1 ARG 296 HG2 0.04 -0.07 0.00 -0.04 1.67 1.60 1aj8B1 ARG 296 HG3 0.03 0.27 0.07 -0.04 1.67 2.00 1aj8B1 ARG 296 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1aj8B1 ARG 296 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1aj8B1 LEU 297 H -0.14 0.49 -0.08 -0.55 8.37 8.09 1aj8B1 LEU 297 HA -0.10 0.03 0.42 -0.75 4.35 3.95 1aj8B1 LEU 297 HB2 -0.64 0.14 0.14 -0.04 1.64 1.23 1aj8B1 LEU 297 HB3 -1.88 -0.03 0.01 -0.04 1.64 -0.30 1aj8B1 LEU 297 HG -0.17 0.06 0.03 -0.04 1.64 1.52 1aj8B1 LEU 297 HD13 -0.23 -0.03 -0.15 -0.04 0.93 0.47 1aj8B1 LEU 297 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.69 1aj8B1 VAL 298 H -0.09 0.44 -0.38 -0.55 8.24 7.67 1aj8B1 VAL 298 HA 0.21 0.01 0.51 -0.75 4.13 4.11 1aj8B1 VAL 298 HB -0.02 0.13 0.11 -0.04 2.12 2.29 1aj8B1 VAL 298 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.66 1aj8B1 VAL 298 HG23 0.20 0.03 -0.06 -0.04 0.95 1.08 1aj8B1 GLU 299 H 0.01 0.56 -0.03 -0.55 8.60 8.59 1aj8B1 GLU 299 HA 0.04 0.01 0.40 -0.75 4.29 4.00 1aj8B1 GLU 299 HB2 0.02 0.10 0.14 -0.04 2.09 2.32 1aj8B1 GLU 299 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 1aj8B1 GLU 299 HG2 0.13 -0.09 0.06 -0.04 2.34 2.39 1aj8B1 GLU 299 HG3 0.07 0.20 0.12 -0.04 2.34 2.69 1aj8B1 GLU 300 H -0.02 0.15 -0.78 -0.55 8.60 7.41 1aj8B1 GLU 300 HA -0.10 0.09 0.65 -0.75 4.29 4.17 1aj8B1 GLU 300 HB2 -0.11 0.10 0.21 -0.04 2.09 2.25 1aj8B1 GLU 300 HB3 -0.64 -0.02 -0.01 -0.04 1.99 1.28 1aj8B1 GLU 300 HG2 -0.17 -0.03 0.02 -0.04 2.34 2.12 1aj8B1 GLU 300 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 1aj8B1 TYR 301 H 0.18 0.62 0.17 -0.55 8.29 8.71 1aj8B1 TYR 301 HA 0.11 0.14 0.77 -0.75 4.56 4.83 1aj8B1 TYR 301 HB2 0.33 0.06 0.16 -0.04 3.06 3.57 1aj8B1 TYR 301 HB3 0.26 -0.02 0.06 -0.04 2.98 3.24 1aj8B1 TYR 301 HD2 0.03 0.22 0.14 -0.04 7.15 7.50 1aj8B1 TYR 301 HE2 0.12 -0.03 0.01 -0.04 6.85 6.91 1aj8B1 LEU 302 H 0.22 0.42 0.19 -0.55 8.37 8.65 1aj8B1 LEU 302 HA 0.14 0.14 0.83 -0.75 4.35 4.71 1aj8B1 LEU 302 HB2 0.13 0.15 0.06 -0.04 1.64 1.95 1aj8B1 LEU 302 HB3 0.10 -0.07 0.09 -0.04 1.64 1.72 1aj8B1 LEU 302 HG 0.38 -0.04 0.07 -0.04 1.64 2.01 1aj8B1 LEU 302 HD13 0.15 -0.01 -0.04 -0.04 0.93 0.99 1aj8B1 LEU 302 HD23 0.12 0.03 -0.14 -0.04 0.89 0.85 1aj8B1 SER 303 H 0.08 0.29 -0.17 -0.55 8.46 8.10 1aj8B1 SER 303 HA 0.06 0.10 0.25 -0.75 4.49 4.14 1aj8B1 SER 303 HB2 0.04 -0.06 0.18 -0.04 3.95 4.07 1aj8B1 SER 303 HB3 0.03 0.10 -0.02 -0.04 3.93 4.01 1aj8B1 LYS 304 H 0.05 0.19 -0.30 -0.55 8.42 7.81 1aj8B1 LYS 304 HA 0.04 0.05 0.38 -0.75 4.32 4.04 1aj8B1 LYS 304 HB2 0.05 0.06 0.02 -0.04 1.87 1.96 1aj8B1 LYS 304 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 1aj8B1 LYS 304 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 1aj8B1 LYS 304 HG3 0.03 0.09 0.03 -0.04 1.46 1.56 1aj8B1 LYS 304 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 1aj8B1 LYS 304 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 1aj8B1 LYS 304 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1aj8B1 LYS 304 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1aj8B1 LYS 305 H 0.06 0.31 -0.35 -0.55 8.42 7.89 1aj8B1 LYS 305 HA 0.05 0.07 0.51 -0.75 4.32 4.20 1aj8B1 LYS 305 HB2 0.06 -0.02 0.13 -0.04 1.87 2.00 1aj8B1 LYS 305 HB3 0.06 0.03 0.10 -0.04 1.79 1.94 1aj8B1 LYS 305 HG2 0.04 -0.01 0.14 -0.04 1.46 1.58 1aj8B1 LYS 305 HG3 0.04 -0.01 0.10 -0.04 1.46 1.55 1aj8B1 LYS 305 HD2 0.05 0.01 0.04 -0.04 1.69 1.75 1aj8B1 LYS 305 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1aj8B1 LYS 305 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 1aj8B1 LYS 305 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1aj8B1 GLY 306 H 0.06 0.51 -0.50 -0.55 8.43 7.95 1aj8B1 GLY 306 HA2 0.06 0.17 0.36 -0.51 4.01 4.09 1aj8B1 GLY 306 HA3 0.06 0.04 0.60 -0.51 4.01 4.21 1aj8B1 ILE 307 H 0.06 0.26 -0.37 -0.55 8.25 7.65 1aj8B1 ILE 307 HA 0.06 0.01 0.62 -0.75 4.18 4.13 1aj8B1 ILE 307 HB 0.07 0.03 0.04 -0.04 1.89 1.99 1aj8B1 ILE 307 HG12 0.05 -0.04 -0.08 -0.04 1.49 1.38 1aj8B1 ILE 307 HG13 0.05 0.12 -0.23 -0.04 1.21 1.11 1aj8B1 ILE 307 HG23 0.05 -0.03 -0.22 -0.04 0.93 0.69 1aj8B1 ILE 307 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 1aj8B1 SER 308 H 0.04 0.15 -0.00 -0.55 8.46 8.11 1aj8B1 SER 308 HA -0.02 0.23 0.69 -0.75 4.49 4.63 1aj8B1 SER 308 HB2 0.03 0.17 -0.54 -0.04 3.95 3.58 1aj8B1 SER 308 HB3 -0.03 0.15 -0.44 -0.04 3.93 3.57 1aj8B1 ILE 309 H -0.41 0.10 0.07 -0.55 8.25 7.47 1aj8B1 ILE 309 HA -0.32 0.24 0.76 -0.75 4.18 4.12 1aj8B1 ILE 309 HB -1.42 -0.10 0.12 -0.04 1.89 0.45 1aj8B1 ILE 309 HG12 -0.34 -0.03 0.00 -0.04 1.49 1.08 1aj8B1 ILE 309 HG13 -0.31 0.02 -0.00 -0.04 1.21 0.87 1aj8B1 ILE 309 HG23 -0.32 0.01 -0.07 -0.04 0.93 0.51 1aj8B1 ILE 309 HD13 -0.83 0.03 -0.12 -0.04 0.88 -0.09 1aj8B1 ASN 310 H -0.05 0.95 0.40 -0.55 8.53 9.28 1aj8B1 ASN 310 HA -0.02 0.14 1.05 -0.75 4.76 5.18 1aj8B1 ASN 310 HB2 0.26 -0.17 0.13 -0.04 2.88 3.07 1aj8B1 ASN 310 HB3 0.18 0.27 -0.13 -0.04 2.79 3.07 1aj8B1 ASN 310 HD21 0.12 -0.15 -0.30 -0.04 7.03 6.66 1aj8B1 ASN 310 HD22 0.14 0.66 -0.35 -0.04 7.74 8.15 1aj8B1 VAL 311 H 0.11 0.19 0.14 -0.55 8.24 8.13 1aj8B1 VAL 311 HA 0.16 0.01 0.23 -0.75 4.13 3.78 1aj8B1 VAL 311 HB 0.05 -0.04 0.10 -0.04 2.12 2.19 1aj8B1 VAL 311 HG13 0.20 0.03 -0.09 -0.04 0.97 1.06 1aj8B1 VAL 311 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.85 1aj8B1 ASP 312 H 0.14 0.11 -0.44 -0.55 8.40 7.66 1aj8B1 ASP 312 HA 0.03 0.14 0.65 -0.75 4.63 4.69 1aj8B1 ASP 312 HB2 0.14 0.04 -0.10 -0.04 2.71 2.75 1aj8B1 ASP 312 HB3 0.09 -0.01 -0.21 -0.04 2.70 2.53 1aj8B1 TYR 313 H 0.13 0.52 -0.16 -0.55 8.29 8.23 1aj8B1 TYR 313 HA -0.15 0.13 0.50 -0.75 4.56 4.28 1aj8B1 TYR 313 HB2 -0.16 0.22 0.28 -0.04 3.06 3.35 1aj8B1 TYR 313 HB3 -0.33 -0.05 0.12 -0.04 2.98 2.67 1aj8B1 TYR 313 HD2 -1.32 -0.05 -0.11 -0.04 7.15 5.64 1aj8B1 TYR 313 HE2 -0.79 0.04 -0.11 -0.04 6.85 5.95 1aj8B1 TRP 314 H 0.22 0.12 -0.07 -0.55 7.97 7.69 1aj8B1 TRP 314 HA 0.00 0.25 0.82 -0.75 4.62 4.94 1aj8B1 TRP 314 HB2 0.12 -0.03 -0.15 -0.04 3.23 3.13 1aj8B1 TRP 314 HB3 0.08 0.05 -0.21 -0.04 3.23 3.11 1aj8B1 TRP 314 HD1 0.19 -0.02 -0.02 -0.04 7.22 7.32 1aj8B1 TRP 314 HE1 0.21 -0.00 -0.09 -0.04 10.20 10.28 1aj8B1 TRP 314 HE3 -0.13 -0.06 -0.03 -0.04 7.59 7.33 1aj8B1 TRP 314 HZ2 0.00 0.01 -0.08 -0.04 7.44 7.33 1aj8B1 TRP 314 HZ3 -1.17 0.04 -0.04 -0.04 7.13 5.91 1aj8B1 TRP 314 HH2 -0.53 0.01 -0.19 -0.04 7.19 6.45 1aj8B1 SER 315 H -0.37 0.19 -0.11 -0.55 8.46 7.63 1aj8B1 SER 315 HA -0.84 0.08 0.33 -0.75 4.49 3.31 1aj8B1 SER 315 HB2 -1.06 0.02 -0.03 -0.04 3.95 2.84 1aj8B1 SER 315 HB3 -2.53 0.07 0.09 -0.04 3.93 1.52 1aj8B1 GLY 316 H -0.17 0.22 -0.28 -0.55 8.43 7.66 1aj8B1 GLY 316 HA2 -0.29 0.04 0.36 -0.51 4.01 3.61 1aj8B1 GLY 316 HA3 0.03 0.13 0.30 -0.51 4.01 3.96 1aj8B1 LEU 317 H 0.04 0.23 -0.29 -0.55 8.37 7.80 1aj8B1 LEU 317 HA 0.19 0.00 0.37 -0.75 4.35 4.15 1aj8B1 LEU 317 HB2 0.23 0.18 0.10 -0.04 1.64 2.11 1aj8B1 LEU 317 HB3 0.23 -0.03 0.05 -0.04 1.64 1.84 1aj8B1 LEU 317 HG 0.20 0.02 0.03 -0.04 1.64 1.85 1aj8B1 LEU 317 HD13 0.10 0.02 -0.10 -0.04 0.93 0.90 1aj8B1 LEU 317 HD23 0.19 -0.02 -0.03 -0.04 0.89 0.99 1aj8B1 VAL 318 H -0.14 0.29 -0.32 -0.55 8.24 7.53 1aj8B1 VAL 318 HA -0.01 0.07 0.29 -0.75 4.13 3.73 1aj8B1 VAL 318 HB -0.48 0.10 0.08 -0.04 2.12 1.78 1aj8B1 VAL 318 HG13 -0.08 0.00 -0.19 -0.04 0.97 0.66 1aj8B1 VAL 318 HG23 0.11 0.02 -0.19 -0.04 0.95 0.85 1aj8B1 PHE 319 H -0.52 0.51 -0.06 -0.55 8.34 7.71 1aj8B1 PHE 319 HA -0.18 0.04 0.36 -0.75 4.62 4.09 1aj8B1 PHE 319 HB2 -1.12 0.07 0.07 -0.04 3.15 2.13 1aj8B1 PHE 319 HB3 -0.38 0.00 -0.08 -0.04 3.06 2.56 1aj8B1 PHE 319 HD2 -0.57 -0.02 -0.13 -0.04 7.28 6.53 1aj8B1 PHE 319 HE2 -0.05 -0.03 -0.11 -0.04 7.38 7.16 1aj8B1 PHE 319 HZ 0.15 -0.01 -0.12 -0.04 7.32 7.29 1aj8B1 TYR 320 H 0.17 0.61 -0.13 -0.55 8.29 8.38 1aj8B1 TYR 320 HA 0.18 0.09 0.42 -0.75 4.56 4.49 1aj8B1 TYR 320 HB2 0.19 0.06 0.09 -0.04 3.06 3.37 1aj8B1 TYR 320 HB3 0.08 0.06 0.10 -0.04 2.98 3.17 1aj8B1 TYR 320 HD2 0.13 0.03 0.03 -0.04 7.15 7.30 1aj8B1 TYR 320 HE2 0.04 -0.03 0.01 -0.04 6.85 6.83 1aj8B1 GLY 321 H 0.05 0.40 -0.33 -0.55 8.43 8.00 1aj8B1 GLY 321 HA2 -0.07 -0.02 0.46 -0.51 4.01 3.86 1aj8B1 GLY 321 HA3 -0.04 0.25 0.29 -0.51 4.01 4.01 1aj8B1 MET 322 H -0.24 0.32 -0.57 -0.55 8.47 7.43 1aj8B1 MET 322 HA -1.88 0.12 0.75 -0.75 4.52 2.76 1aj8B1 MET 322 HB2 -0.37 0.05 0.07 -0.04 2.15 1.86 1aj8B1 MET 322 HB3 -1.04 -0.07 0.15 -0.04 2.03 1.03 1aj8B1 MET 322 HG2 -1.50 -0.02 -0.08 -0.04 2.63 0.99 1aj8B1 MET 322 HG3 -0.42 0.24 -0.05 -0.04 2.56 2.28 1aj8B1 MET 322 HE3 0.06 0.01 -0.22 -0.04 2.10 1.92 1aj8B1 LYS 323 H -0.22 0.32 -0.53 -0.55 8.42 7.43 1aj8B1 LYS 323 HA -0.09 0.03 0.27 -0.75 4.32 3.79 1aj8B1 LYS 323 HB2 -0.11 0.14 0.07 -0.04 1.87 1.92 1aj8B1 LYS 323 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.80 1aj8B1 LYS 323 HG2 0.15 -0.01 -0.31 -0.04 1.46 1.24 1aj8B1 LYS 323 HG3 0.08 -0.03 -0.05 -0.04 1.46 1.42 1aj8B1 LYS 323 HD2 -0.11 0.10 0.04 -0.04 1.69 1.68 1aj8B1 LYS 323 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 1aj8B1 LYS 323 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1aj8B1 LYS 323 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1aj8B1 ILE 324 H 0.08 0.31 -0.10 -0.55 8.25 7.99 1aj8B1 ILE 324 HA -0.01 0.26 0.84 -0.75 4.18 4.52 1aj8B1 ILE 324 HB 0.26 -0.09 -0.13 -0.04 1.89 1.89 1aj8B1 ILE 324 HG12 -0.10 0.06 -0.14 -0.04 1.49 1.27 1aj8B1 ILE 324 HG13 -0.04 0.11 -0.40 -0.04 1.21 0.84 1aj8B1 ILE 324 HG23 0.12 0.01 -0.20 -0.04 0.93 0.82 1aj8B1 ILE 324 HD13 0.09 -0.06 -0.06 -0.04 0.88 0.80 1aj8B1 PRO 325 HA 0.01 0.03 0.43 -0.51 4.44 4.40 1aj8B1 PRO 325 HB2 -0.16 -0.09 0.02 -0.04 2.28 2.01 1aj8B1 PRO 325 HB3 -0.04 0.05 0.08 -0.04 2.02 2.06 1aj8B1 PRO 325 HG2 -1.30 0.10 0.05 -0.04 2.03 0.85 1aj8B1 PRO 325 HG3 -0.31 0.11 0.03 -0.04 2.03 1.82 1aj8B1 PRO 325 HD2 -0.30 0.06 0.15 -0.04 3.68 3.54 1aj8B1 PRO 325 HD3 -0.22 0.38 0.17 -0.04 3.65 3.93 1aj8B1 ILE 326 H -0.16 0.20 0.18 -0.55 8.25 7.92 1aj8B1 ILE 326 HA -2.06 0.09 0.35 -0.75 4.18 1.81 1aj8B1 ILE 326 HB -0.28 0.02 0.11 -0.04 1.89 1.69 1aj8B1 ILE 326 HG12 -0.31 0.02 0.07 -0.04 1.49 1.24 1aj8B1 ILE 326 HG13 -0.20 0.04 0.13 -0.04 1.21 1.13 1aj8B1 ILE 326 HG23 -0.36 -0.00 -0.02 -0.04 0.93 0.51 1aj8B1 ILE 326 HD13 -0.36 0.00 -0.00 -0.04 0.88 0.48 1aj8B1 GLU 327 H -0.20 0.14 -0.27 -0.55 8.60 7.72 1aj8B1 GLU 327 HA -0.17 0.03 0.36 -0.75 4.29 3.75 1aj8B1 GLU 327 HB2 -0.05 0.01 0.12 -0.04 2.09 2.14 1aj8B1 GLU 327 HB3 -0.08 0.02 0.08 -0.04 1.99 1.96 1aj8B1 GLU 327 HG2 -0.02 -0.09 -0.11 -0.04 2.34 2.08 1aj8B1 GLU 327 HG3 0.06 0.03 -0.31 -0.04 2.34 2.08 1aj8B1 LEU 328 H -0.19 0.57 -0.60 -0.55 8.37 7.61 1aj8B1 LEU 328 HA 0.04 0.11 0.85 -0.75 4.35 4.60 1aj8B1 LEU 328 HB2 0.07 0.14 -0.07 -0.04 1.64 1.74 1aj8B1 LEU 328 HB3 0.09 -0.07 0.04 -0.04 1.64 1.66 1aj8B1 LEU 328 HG -0.03 -0.06 -0.12 -0.04 1.64 1.39 1aj8B1 LEU 328 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1aj8B1 LEU 328 HD23 0.19 0.01 -0.11 -0.04 0.89 0.94 1aj8B1 TYR 329 H -0.14 0.59 -0.11 -0.55 8.29 8.08 1aj8B1 TYR 329 HA -0.26 0.09 0.30 -0.75 4.56 3.95 1aj8B1 TYR 329 HB2 0.00 0.02 0.03 -0.04 3.06 3.07 1aj8B1 TYR 329 HB3 0.10 -0.06 -0.09 -0.04 2.98 2.88 1aj8B1 TYR 329 HD2 -0.04 -0.03 -0.16 -0.04 7.15 6.87 1aj8B1 TYR 329 HE2 0.03 0.03 -0.24 -0.04 6.85 6.63 1aj8B1 THR 330 H 0.05 0.21 -0.15 -0.55 8.28 7.84 1aj8B1 THR 330 HA 0.04 0.11 0.41 -0.75 4.39 4.20 1aj8B1 THR 330 HB -0.00 0.01 -0.02 -0.04 4.32 4.26 1aj8B1 THR 330 HG23 -0.07 0.01 -0.25 -0.04 1.22 0.87 1aj8B1 THR 331 H -0.00 0.19 -0.36 -0.55 8.28 7.56 1aj8B1 THR 331 HA -0.02 0.03 0.33 -0.75 4.39 3.98 1aj8B1 THR 331 HB -0.01 0.04 -0.05 -0.04 4.32 4.25 1aj8B1 THR 331 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1aj8B1 ILE 332 H -0.13 0.35 -0.49 -0.55 8.25 7.43 1aj8B1 ILE 332 HA -0.35 0.08 0.46 -0.75 4.18 3.62 1aj8B1 ILE 332 HB -0.45 0.16 0.10 -0.04 1.89 1.65 1aj8B1 ILE 332 HG12 -0.69 -0.03 -0.06 -0.04 1.49 0.68 1aj8B1 ILE 332 HG13 -0.29 0.18 -0.07 -0.04 1.21 0.98 1aj8B1 ILE 332 HG23 -0.47 -0.02 -0.18 -0.04 0.93 0.21 1aj8B1 ILE 332 HD13 -0.60 -0.02 -0.15 -0.04 0.88 0.08 1aj8B1 PHE 333 H -0.09 0.38 -0.16 -0.55 8.34 7.92 1aj8B1 PHE 333 HA -0.80 0.02 0.39 -0.75 4.62 3.48 1aj8B1 PHE 333 HB2 -0.55 0.04 0.16 -0.04 3.15 2.76 1aj8B1 PHE 333 HB3 -0.33 0.18 0.17 -0.04 3.06 3.04 1aj8B1 PHE 333 HD2 -0.37 0.02 0.03 -0.04 7.28 6.92 1aj8B1 PHE 333 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.32 1aj8B1 PHE 333 HZ 0.10 -0.05 -0.03 -0.04 7.32 7.29 1aj8B1 ALA 334 H -0.07 0.52 -0.21 -0.55 8.40 8.10 1aj8B1 ALA 334 HA -0.31 -0.05 0.27 -0.75 4.34 3.49 1aj8B1 ALA 334 HB3 0.03 0.05 0.02 -0.04 1.41 1.46 1aj8B1 MET 335 H -0.11 0.37 -0.43 -0.55 8.47 7.75 1aj8B1 MET 335 HA -0.01 0.01 0.35 -0.75 4.52 4.12 1aj8B1 MET 335 HB2 -0.25 0.10 0.19 -0.04 2.15 2.16 1aj8B1 MET 335 HB3 -0.22 -0.06 -0.07 -0.04 2.03 1.63 1aj8B1 MET 335 HG2 -0.13 -0.02 -0.05 -0.04 2.63 2.38 1aj8B1 MET 335 HG3 -0.14 0.05 -0.07 -0.04 2.56 2.36 1aj8B1 MET 335 HE3 -0.68 -0.01 -0.03 -0.04 2.10 1.34 1aj8B1 GLY 336 H -0.09 0.41 -0.36 -0.55 8.43 7.85 1aj8B1 GLY 336 HA2 -0.21 0.06 0.71 -0.51 4.01 4.06 1aj8B1 GLY 336 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 1aj8B1 ARG 337 H -0.06 0.74 0.10 -0.55 8.46 8.68 1aj8B1 ARG 337 HA -0.12 0.22 0.43 -0.75 4.34 4.12 1aj8B1 ARG 337 HB2 0.00 0.10 0.08 -0.04 1.90 2.04 1aj8B1 ARG 337 HB3 -0.95 -0.02 -0.02 -0.04 1.80 0.77 1aj8B1 ARG 337 HG2 -0.37 -0.10 -0.05 -0.04 1.67 1.11 1aj8B1 ARG 337 HG3 -1.99 -0.08 -0.06 -0.04 1.67 -0.51 1aj8B1 ARG 337 HD2 -0.04 -0.15 -0.02 -0.04 3.22 2.96 1aj8B1 ARG 337 HD3 -0.19 0.12 0.16 -0.04 3.22 3.27 1aj8B1 ILE 338 H -0.18 0.47 -0.54 -0.55 8.25 7.45 1aj8B1 ILE 338 HA 0.09 -0.06 0.35 -0.75 4.18 3.81 1aj8B1 ILE 338 HB 0.16 0.10 0.04 -0.04 1.89 2.15 1aj8B1 ILE 338 HG12 0.34 0.04 -0.11 -0.04 1.49 1.72 1aj8B1 ILE 338 HG13 0.41 -0.09 -0.02 -0.04 1.21 1.46 1aj8B1 ILE 338 HG23 0.24 0.05 -0.09 -0.04 0.93 1.10 1aj8B1 ILE 338 HD13 0.43 -0.02 -0.04 -0.04 0.88 1.21 1aj8B1 ALA 339 H 0.17 0.56 -0.28 -0.55 8.40 8.31 1aj8B1 ALA 339 HA 0.60 0.03 0.43 -0.75 4.34 4.64 1aj8B1 ALA 339 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 1aj8B1 GLY 340 H 0.06 0.48 0.05 -0.55 8.43 8.47 1aj8B1 GLY 340 HA2 0.17 -0.02 0.48 -0.51 4.01 4.13 1aj8B1 GLY 340 HA3 0.12 0.05 0.46 -0.51 4.01 4.14 1aj8B1 TRP 341 H 0.12 0.62 -0.11 -0.55 7.97 8.06 1aj8B1 TRP 341 HA 0.07 -0.02 0.40 -0.75 4.62 4.32 1aj8B1 TRP 341 HB2 0.07 0.12 0.14 -0.04 3.23 3.52 1aj8B1 TRP 341 HB3 -0.05 -0.03 -0.05 -0.04 3.23 3.06 1aj8B1 TRP 341 HD1 0.04 -0.06 -0.09 -0.04 7.22 7.07 1aj8B1 TRP 341 HE1 0.01 -0.20 -0.25 -0.04 10.20 9.72 1aj8B1 TRP 341 HE3 0.00 0.03 -0.04 -0.04 7.59 7.54 1aj8B1 TRP 341 HZ2 -0.14 -0.06 -0.13 -0.04 7.44 7.06 1aj8B1 TRP 341 HZ3 -0.02 0.04 -0.09 -0.04 7.13 7.02 1aj8B1 TRP 341 HH2 -0.10 -0.01 -0.26 -0.04 7.19 6.77 1aj8B1 THR 342 H 0.35 0.62 -0.16 -0.55 8.28 8.53 1aj8B1 THR 342 HA 0.04 -0.02 0.37 -0.75 4.39 4.02 1aj8B1 THR 342 HB 0.15 0.14 0.14 -0.04 4.32 4.71 1aj8B1 THR 342 HG23 -0.89 -0.02 -0.12 -0.04 1.22 0.15 1aj8B1 ALA 343 H 0.21 0.50 -0.22 -0.55 8.40 8.34 1aj8B1 ALA 343 HA -0.06 0.06 0.40 -0.75 4.34 3.98 1aj8B1 ALA 343 HB3 0.18 0.03 0.04 -0.04 1.41 1.62 1aj8B1 HIS 344 H 0.19 0.61 -0.10 -0.55 8.41 8.57 1aj8B1 HIS 344 HA 0.07 -0.01 0.47 -0.75 4.63 4.40 1aj8B1 HIS 344 HB2 0.12 0.16 0.16 -0.04 3.26 3.66 1aj8B1 HIS 344 HB3 0.05 -0.01 -0.05 -0.04 3.20 3.15 1aj8B1 HIS 344 HD2 0.13 0.18 0.04 -0.04 6.97 7.28 1aj8B1 HIS 344 HE1 0.08 -0.07 -0.03 -0.04 7.75 7.69 1aj8B1 LEU 345 H 0.06 0.55 -0.22 -0.55 8.37 8.22 1aj8B1 LEU 345 HA 0.01 0.00 0.35 -0.75 4.35 3.96 1aj8B1 LEU 345 HB2 -0.05 0.13 0.08 -0.04 1.64 1.75 1aj8B1 LEU 345 HB3 -0.09 0.09 0.12 -0.04 1.64 1.71 1aj8B1 LEU 345 HG -0.07 -0.03 -0.15 -0.04 1.64 1.35 1aj8B1 LEU 345 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 1aj8B1 LEU 345 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.57 1aj8B1 ALA 346 H -0.21 0.55 -0.15 -0.55 8.40 8.05 1aj8B1 ALA 346 HA -0.27 -0.04 0.29 -0.75 4.34 3.57 1aj8B1 ALA 346 HB3 -0.70 0.02 0.12 -0.04 1.41 0.80 1aj8B1 GLU 347 H -0.06 0.49 -0.13 -0.55 8.60 8.36 1aj8B1 GLU 347 HA -0.02 0.05 0.45 -0.75 4.29 4.01 1aj8B1 GLU 347 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1aj8B1 GLU 347 HB3 0.01 0.02 0.19 -0.04 1.99 2.16 1aj8B1 GLU 347 HG2 0.11 0.09 -0.33 -0.04 2.34 2.17 1aj8B1 GLU 347 HG3 0.06 -0.00 0.00 -0.04 2.34 2.36 1aj8B1 TYR 348 H 0.16 0.71 -0.06 -0.55 8.29 8.55 1aj8B1 TYR 348 HA 0.05 0.06 0.41 -0.75 4.56 4.32 1aj8B1 TYR 348 HB2 0.06 -0.02 0.11 -0.04 3.06 3.17 1aj8B1 TYR 348 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 1aj8B1 TYR 348 HD2 0.02 -0.02 -0.14 -0.04 7.15 6.97 1aj8B1 TYR 348 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1aj8B1 VAL 349 H 0.06 0.53 -0.13 -0.55 8.24 8.15 1aj8B1 VAL 349 HA -0.05 0.03 0.38 -0.75 4.13 3.73 1aj8B1 VAL 349 HB -0.03 0.03 0.07 -0.04 2.12 2.15 1aj8B1 VAL 349 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 1aj8B1 VAL 349 HG23 -0.08 0.07 -0.20 -0.04 0.95 0.70 1aj8B1 SER 350 H -0.13 0.32 -0.78 -0.55 8.46 7.33 1aj8B1 SER 350 HA -0.22 -0.01 0.53 -0.75 4.49 4.04 1aj8B1 SER 350 HB2 -0.29 -0.12 0.15 -0.04 3.95 3.65 1aj8B1 SER 350 HB3 -0.16 0.16 0.17 -0.04 3.93 4.06 1aj8B1 HIS 351 H -0.19 0.43 -0.47 -0.55 8.41 7.64 1aj8B1 HIS 351 HA -0.09 0.07 0.55 -0.75 4.63 4.40 1aj8B1 HIS 351 HB2 -0.15 0.02 0.10 -0.04 3.26 3.20 1aj8B1 HIS 351 HB3 -0.10 -0.04 0.17 -0.04 3.20 3.18 1aj8B1 HIS 351 HD2 -0.04 -0.00 -0.09 -0.04 6.97 6.80 1aj8B1 HIS 351 HE1 -0.02 -0.07 0.03 -0.04 7.75 7.65 1aj8B1 ASN 352 H -0.11 0.20 -0.13 -0.55 8.53 7.94 1aj8B1 ASN 352 HA -0.35 0.10 0.35 -0.75 4.76 4.11 1aj8B1 ASN 352 HB2 -0.06 0.07 0.16 -0.04 2.88 3.01 1aj8B1 ASN 352 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.71 1aj8B1 ASN 352 HD21 0.04 0.40 -0.06 -0.04 7.03 7.38 1aj8B1 ASN 352 HD22 0.01 -0.07 -0.13 -0.04 7.74 7.50 1aj8B1 ARG 353 H 0.02 0.27 0.10 -0.55 8.46 8.29 1aj8B1 ARG 353 HA 0.02 0.04 0.58 -0.75 4.34 4.22 1aj8B1 ARG 353 HB2 -0.02 0.11 -0.04 -0.04 1.90 1.91 1aj8B1 ARG 353 HB3 0.06 -0.04 0.07 -0.04 1.80 1.85 1aj8B1 ARG 353 HG2 0.06 0.00 -0.06 -0.04 1.67 1.64 1aj8B1 ARG 353 HG3 0.04 -0.01 0.05 -0.04 1.67 1.71 1aj8B1 ARG 353 HD2 0.01 0.04 0.06 -0.04 3.22 3.29 1aj8B1 ARG 353 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1aj8B1 ILE 354 H 0.04 0.08 0.12 -0.55 8.25 7.94 1aj8B1 ILE 354 HA 0.07 0.11 0.43 -0.75 4.18 4.04 1aj8B1 ILE 354 HB 0.02 0.03 0.13 -0.04 1.89 2.04 1aj8B1 ILE 354 HG12 0.01 0.03 -0.26 -0.04 1.49 1.22 1aj8B1 ILE 354 HG13 0.01 0.01 -0.09 -0.04 1.21 1.09 1aj8B1 ILE 354 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 1aj8B1 ILE 354 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1aj8B1 ILE 355 H 0.02 0.14 0.17 -0.55 8.25 8.03 1aj8B1 ILE 355 HA 0.03 0.11 0.69 -0.75 4.18 4.25 1aj8B1 ILE 355 HB -0.07 -0.03 0.22 -0.04 1.89 1.97 1aj8B1 ILE 355 HG12 -0.01 0.05 -0.03 -0.04 1.49 1.45 1aj8B1 ILE 355 HG13 -0.04 0.08 0.06 -0.04 1.21 1.27 1aj8B1 ILE 355 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1aj8B1 ILE 355 HD13 -0.39 -0.03 -0.14 -0.04 0.88 0.29 1aj8B1 ARG 356 H 0.01 0.25 -0.00 -0.55 8.46 8.16 1aj8B1 ARG 356 HA -0.01 0.10 0.64 -0.75 4.34 4.32 1aj8B1 ARG 356 HB2 -0.01 0.03 -0.01 -0.04 1.90 1.87 1aj8B1 ARG 356 HB3 0.00 -0.04 -0.32 -0.04 1.80 1.40 1aj8B1 ARG 356 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.58 1aj8B1 ARG 356 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 1aj8B1 ARG 356 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1aj8B1 ARG 356 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1aj8B1 PRO 357 HA 0.00 0.14 0.60 -0.51 4.44 4.67 1aj8B1 PRO 357 HB2 -0.00 -0.04 0.21 -0.04 2.28 2.41 1aj8B1 PRO 357 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1aj8B1 PRO 357 HG2 -0.01 0.05 -0.07 -0.04 2.03 1.95 1aj8B1 PRO 357 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.98 1aj8B1 PRO 357 HD2 -0.02 0.11 0.07 -0.04 3.68 3.80 1aj8B1 PRO 357 HD3 -0.02 0.13 -0.08 -0.04 3.65 3.63 1aj8B1 ARG 358 H 0.00 0.16 0.17 -0.55 8.46 8.24 1aj8B1 ARG 358 HA 0.00 0.21 0.83 -0.75 4.34 4.63 1aj8B1 ARG 358 HB2 0.01 -0.02 -0.04 -0.04 1.90 1.81 1aj8B1 ARG 358 HB3 0.01 0.00 0.11 -0.04 1.80 1.89 1aj8B1 ARG 358 HG2 0.00 -0.05 -0.37 -0.04 1.67 1.21 1aj8B1 ARG 358 HG3 0.01 -0.00 -0.06 -0.04 1.67 1.57 1aj8B1 ARG 358 HD2 -0.00 0.24 0.00 -0.04 3.22 3.42 1aj8B1 ARG 358 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1aj8B1 LEU 359 H 0.02 0.28 0.19 -0.55 8.37 8.31 1aj8B1 LEU 359 HA 0.02 0.14 0.77 -0.75 4.35 4.53 1aj8B1 LEU 359 HB2 0.03 -0.01 0.00 -0.04 1.64 1.62 1aj8B1 LEU 359 HB3 0.04 0.03 -0.07 -0.04 1.64 1.59 1aj8B1 LEU 359 HG 0.01 0.00 -0.34 -0.04 1.64 1.27 1aj8B1 LEU 359 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1aj8B1 LEU 359 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 1aj8B1 GLN 360 H 0.03 0.16 0.07 -0.55 8.47 8.18 1aj8B1 GLN 360 HA 0.05 0.12 0.68 -0.75 4.36 4.46 1aj8B1 GLN 360 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 1aj8B1 GLN 360 HB3 0.01 -0.04 0.17 -0.04 2.02 2.12 1aj8B1 GLN 360 HG2 0.01 0.05 -0.27 -0.04 2.40 2.15 1aj8B1 GLN 360 HG3 0.02 0.03 -0.02 -0.04 2.39 2.39 1aj8B1 GLN 360 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1aj8B1 GLN 360 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1aj8B1 TYR 361 H 0.16 0.21 0.17 -0.55 8.29 8.28 1aj8B1 TYR 361 HA -0.00 0.01 0.51 -0.75 4.56 4.32 1aj8B1 TYR 361 HB2 -0.00 0.04 0.09 -0.04 3.06 3.14 1aj8B1 TYR 361 HB3 -0.00 0.04 0.12 -0.04 2.98 3.10 1aj8B1 TYR 361 HD2 -0.00 0.05 -0.07 -0.04 7.15 7.08 1aj8B1 TYR 361 HE2 -0.00 0.06 -0.31 -0.04 6.85 6.55 1aj8B1 VAL 362 H -0.43 0.08 0.19 -0.55 8.24 7.53 1aj8B1 VAL 362 HA -0.14 0.26 0.93 -0.75 4.13 4.42 1aj8B1 VAL 362 HB -0.11 -0.00 0.16 -0.04 2.12 2.13 1aj8B1 VAL 362 HG13 -0.06 0.06 -0.13 -0.04 0.97 0.79 1aj8B1 VAL 362 HG23 -0.15 -0.01 -0.03 -0.04 0.95 0.71 1aj8B1 GLY 363 H -1.62 -0.02 -0.02 -0.55 8.43 6.22 1aj8B1 GLY 363 HA2 -0.24 0.19 0.77 -0.51 4.01 4.22 1aj8B1 GLY 363 HA3 -0.49 0.00 0.34 -0.51 4.01 3.36 1aj8B1 GLU 364 H 0.01 0.09 0.15 -0.55 8.60 8.30 1aj8B1 GLU 364 HA 0.09 0.22 0.81 -0.75 4.29 4.65 1aj8B1 GLU 364 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 1aj8B1 GLU 364 HB3 0.02 0.03 0.04 -0.04 1.99 2.03 1aj8B1 GLU 364 HG2 0.02 -0.05 0.08 -0.04 2.34 2.35 1aj8B1 GLU 364 HG3 0.05 -0.04 -0.18 -0.04 2.34 2.13 1aj8B1 ILE 365 H 0.08 0.25 0.19 -0.55 8.25 8.22 1aj8B1 ILE 365 HA 0.07 0.16 0.86 -0.75 4.18 4.52 1aj8B1 ILE 365 HB 0.01 -0.04 0.11 -0.04 1.89 1.92 1aj8B1 ILE 365 HG12 0.07 0.00 0.02 -0.04 1.49 1.54 1aj8B1 ILE 365 HG13 0.03 0.02 -0.17 -0.04 1.21 1.05 1aj8B1 ILE 365 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1aj8B1 ILE 365 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1aj8B1 GLY 366 H 0.02 0.16 0.14 -0.55 8.43 8.21 1aj8B1 GLY 366 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1aj8B1 GLY 366 HA3 0.02 0.14 0.58 -0.51 4.01 4.24 1aj8B1 LYS 367 H 0.03 -0.02 -0.22 -0.55 8.42 7.66 1aj8B1 LYS 367 HA 0.02 0.07 0.35 -0.75 4.32 4.01 1aj8B1 LYS 367 HB2 0.04 -0.04 -0.02 -0.04 1.87 1.81 1aj8B1 LYS 367 HB3 0.02 0.07 -0.07 -0.04 1.79 1.76 1aj8B1 LYS 367 HG2 0.02 0.04 -0.10 -0.04 1.46 1.38 1aj8B1 LYS 367 HG3 0.04 -0.04 -0.20 -0.04 1.46 1.22 1aj8B1 LYS 367 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1aj8B1 LYS 367 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1aj8B1 LYS 367 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1aj8B1 LYS 367 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 1aj8B1 LYS 368 H 0.02 0.13 0.14 -0.55 8.42 8.16 1aj8B1 LYS 368 HA 0.06 0.12 0.84 -0.75 4.32 4.57 1aj8B1 LYS 368 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1aj8B1 LYS 368 HB3 0.04 0.06 -0.04 -0.04 1.79 1.81 1aj8B1 LYS 368 HG2 0.02 0.11 -0.05 -0.04 1.46 1.51 1aj8B1 LYS 368 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1aj8B1 LYS 368 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 1aj8B1 LYS 368 HD3 0.05 -0.03 0.07 -0.04 1.68 1.72 1aj8B1 LYS 368 HE2 0.02 0.15 -0.20 -0.04 2.99 2.92 1aj8B1 LYS 368 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1aj8B1 TYR 369 H 0.17 0.13 0.10 -0.55 8.29 8.14 1aj8B1 TYR 369 HA 0.00 0.02 0.36 -0.75 4.56 4.18 1aj8B1 TYR 369 HB2 -0.00 0.02 0.08 -0.04 3.06 3.12 1aj8B1 TYR 369 HB3 -0.00 -0.02 0.10 -0.04 2.98 3.02 1aj8B1 TYR 369 HD2 -0.00 -0.01 -0.25 -0.04 7.15 6.84 1aj8B1 TYR 369 HE2 -0.00 -0.06 -0.12 -0.04 6.85 6.63 1aj8B1 LEU 370 H -0.42 0.14 0.14 -0.55 8.37 7.69 1aj8B1 LEU 370 HA -0.03 0.21 0.89 -0.75 4.35 4.67 1aj8B1 LEU 370 HB2 -0.08 0.06 -0.01 -0.04 1.64 1.57 1aj8B1 LEU 370 HB3 -0.16 -0.04 0.05 -0.04 1.64 1.45 1aj8B1 LEU 370 HG -0.06 0.06 -0.24 -0.04 1.64 1.35 1aj8B1 LEU 370 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 1aj8B1 LEU 370 HD23 -0.05 0.04 -0.18 -0.04 0.89 0.66 1aj8B1 PRO 371 HA 0.14 0.02 0.40 -0.51 4.44 4.50 1aj8B1 PRO 371 HB2 0.02 -0.09 0.06 -0.04 2.28 2.23 1aj8B1 PRO 371 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1aj8B1 PRO 371 HG2 0.05 0.06 0.08 -0.04 2.03 2.17 1aj8B1 PRO 371 HG3 0.11 0.07 0.07 -0.04 2.03 2.24 1aj8B1 PRO 371 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 1aj8B1 PRO 371 HD3 0.09 0.31 0.20 -0.04 3.65 4.21 1aj8B1 ILE 372 H 0.04 0.14 0.18 -0.55 8.25 8.07 1aj8B1 ILE 372 HA -0.06 0.15 0.36 -0.75 4.18 3.87 1aj8B1 ILE 372 HB 0.02 0.03 0.16 -0.04 1.89 2.06 1aj8B1 ILE 372 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 1aj8B1 ILE 372 HG13 -0.02 0.02 0.11 -0.04 1.21 1.28 1aj8B1 ILE 372 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1aj8B1 ILE 372 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1aj8B1 GLU 373 H 0.01 0.05 -0.26 -0.55 8.60 7.85 1aj8B1 GLU 373 HA -0.00 0.11 0.43 -0.75 4.29 4.07 1aj8B1 GLU 373 HB2 0.00 0.05 -0.01 -0.04 2.09 2.09 1aj8B1 GLU 373 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 1aj8B1 GLU 373 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1aj8B1 GLU 373 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 1aj8B1 LEU 374 H -0.01 0.28 -0.36 -0.55 8.37 7.73 1aj8B1 LEU 374 HA -0.01 0.10 0.52 -0.75 4.35 4.20 1aj8B1 LEU 374 HB2 -0.02 0.14 -0.01 -0.04 1.64 1.72 1aj8B1 LEU 374 HB3 -0.02 -0.00 0.10 -0.04 1.64 1.68 1aj8B1 LEU 374 HG 0.00 -0.11 -0.04 -0.04 1.64 1.45 1aj8B1 LEU 374 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1aj8B1 LEU 374 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1aj8B1 ARG 375 H -0.03 0.32 -0.70 -0.55 8.46 7.49 1aj8B1 ARG 375 HA -0.04 0.13 0.46 -0.75 4.34 4.13 1aj8B1 ARG 375 HB2 -0.04 0.24 0.11 -0.04 1.90 2.17 1aj8B1 ARG 375 HB3 -0.04 -0.05 0.05 -0.04 1.80 1.71 1aj8B1 ARG 375 HG2 -0.08 -0.04 -0.06 -0.04 1.67 1.44 1aj8B1 ARG 375 HG3 -0.09 0.09 -0.27 -0.04 1.67 1.36 1aj8B1 ARG 375 HD2 -0.07 -0.01 0.04 -0.04 3.22 3.14 1aj8B1 ARG 375 HD3 -0.09 -0.05 -0.01 -0.04 3.22 3.03