============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 1 0.840 74.857 77.949 9.254 -99.200 -91.000 TYR 3 0.840 77.412 73.843 13.593 -99.200 -91.000 HIS 34 0.900 75.268 65.439 5.321 -99.200 -91.000 HIS 52 0.900 58.393 62.072 13.965 -99.200 -91.000 PHE 58 1.000 62.030 74.330 16.233 -99.200 -91.000 TRP 69 1.040 60.719 44.097 15.741 -99.200 -91.000 TRP6 69 1.020 62.122 42.251 16.144 -99.200 -91.000 TYR 74 0.840 66.287 36.761 23.978 -99.200 -91.000 PHE 77 1.000 52.656 39.254 25.544 -99.200 -91.000 HIS 80 0.900 49.636 47.885 16.512 -99.200 -91.000 TYR 92 0.840 61.837 48.296 -0.930 -99.200 -91.000 HIS 116 0.900 67.154 47.404 0.474 -99.200 -91.000 PHE 118 1.000 62.806 39.082 3.890 -99.200 -91.000 HIS 120 0.900 64.573 45.138 -5.205 -99.200 -91.000 HIS 122 0.900 61.456 36.764 0.040 -99.200 -91.000 TYR 146 0.840 51.252 40.582 2.112 -99.200 -91.000 HIS 148 0.900 42.492 33.301 1.410 -99.200 -91.000 HIS 155 0.900 49.518 48.321 7.924 -99.200 -91.000 TYR 158 0.840 45.631 36.156 0.491 -99.200 -91.000 PHE 168 1.000 46.007 48.151 5.544 -99.200 -91.000 TYR 176 0.840 46.607 50.464 -2.479 -99.200 -91.000 PHE 180 1.000 42.998 40.003 -10.113 -99.200 -91.000 PHE 181 1.000 35.670 42.327 -15.180 -99.200 -91.000 PHE 191 1.000 39.847 47.564 1.133 -99.200 -91.000 HIS 211 0.900 55.228 37.745 9.441 -99.200 -91.000 PHE 213 1.000 59.669 36.372 10.661 -99.200 -91.000 PHE 223 1.000 62.558 28.465 13.045 -99.200 -91.000 TRP 227 1.040 64.706 24.299 17.122 -99.200 -91.000 TRP6 227 1.020 63.783 26.180 18.217 -99.200 -91.000 PHE 231 1.000 67.738 27.181 20.275 -99.200 -91.000 HIS 239 0.900 60.500 22.576 21.135 -99.200 -91.000 TYR 241 0.840 61.772 21.059 14.292 -99.200 -91.000 TYR 255 0.840 62.266 39.692 20.513 -99.200 -91.000 TRP 256 1.040 63.611 31.257 18.751 -99.200 -91.000 TRP6 256 1.020 61.702 31.763 20.041 -99.200 -91.000 PHE 260 1.000 61.487 32.150 10.552 -99.200 -91.000 PHE 261 1.000 66.470 36.700 7.087 -99.200 -91.000 PHE 269 1.000 75.881 51.729 12.707 -99.200 -91.000 TYR 271 0.840 68.532 47.904 5.676 -99.200 -91.000 PHE 272 1.000 72.678 54.004 9.228 -99.200 -91.000 PHE 291 1.000 68.878 47.110 23.773 -99.200 -91.000 PHE 299 1.000 70.875 33.820 26.432 -99.200 -91.000 TRP 317 1.040 69.082 43.213 20.540 -99.200 -91.000 TRP6 317 1.020 68.179 41.229 21.458 -99.200 -91.000 PHE 324 1.000 80.336 53.534 21.530 -99.200 -91.000 TRP 330 1.040 78.747 55.092 9.419 -99.200 -91.000 TRP6 330 1.020 77.943 55.274 7.204 -99.200 -91.000 HIS 339 0.900 80.809 77.457 28.237 -99.200 -91.000 PHE 351 1.000 70.728 77.369 20.948 -99.200 -91.000 PHE 373 1.000 62.609 87.090 28.006 -99.200 -91.000 PHE 377 1.000 65.827 88.276 24.083 -99.200 -91.000 PHE 383 1.000 55.343 84.810 23.853 -99.200 -91.000 TYR 420 0.840 58.434 87.533 14.738 -99.200 -91.000 HIS 428 0.900 60.435 72.863 29.787 -99.200 -91.000 PHE 430 1.000 65.859 78.073 21.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hjhA1 TYR 5 HA -0.04 -0.09 0.19 -0.75 4.56 3.86 3hjhA1 TYR 5 HB2 -0.24 0.07 0.01 -0.04 3.06 2.87 3hjhA1 TYR 5 HB3 -0.39 -0.07 0.02 -0.04 2.98 2.49 3hjhA1 TYR 5 HD2 -0.06 -0.03 0.01 -0.04 7.15 7.03 3hjhA1 TYR 5 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.78 3hjhA1 ARG 6 H 0.20 0.07 0.06 -0.55 8.46 8.24 3hjhA1 ARG 6 HA 0.07 0.16 0.52 -0.75 4.34 4.33 3hjhA1 ARG 6 HB2 0.19 -0.03 0.03 -0.04 1.90 2.05 3hjhA1 ARG 6 HB3 0.08 0.00 0.16 -0.04 1.80 2.01 3hjhA1 ARG 6 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 3hjhA1 ARG 6 HG3 0.06 -0.03 -0.00 -0.04 1.67 1.65 3hjhA1 ARG 6 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3hjhA1 ARG 6 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 3hjhA1 TYR 7 H -0.08 0.20 -0.38 -0.55 8.29 7.48 3hjhA1 TYR 7 HA 0.02 0.11 0.55 -0.75 4.56 4.48 3hjhA1 TYR 7 HB2 0.00 0.12 -0.02 -0.04 3.06 3.12 3hjhA1 TYR 7 HB3 0.01 0.00 -0.22 -0.04 2.98 2.73 3hjhA1 TYR 7 HD2 0.01 0.06 -0.28 -0.04 7.15 6.90 3hjhA1 TYR 7 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.65 3hjhA1 THR 8 H 0.08 0.12 0.07 -0.55 8.28 8.00 3hjhA1 THR 8 HA -0.11 0.15 0.75 -0.75 4.39 4.43 3hjhA1 THR 8 HB 0.00 0.06 0.06 -0.04 4.32 4.40 3hjhA1 THR 8 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 3hjhA1 LEU 9 H -0.03 0.13 0.07 -0.55 8.37 8.00 3hjhA1 LEU 9 HA 0.09 0.13 0.68 -0.75 4.35 4.51 3hjhA1 LEU 9 HB2 0.03 -0.03 0.02 -0.04 1.64 1.61 3hjhA1 LEU 9 HB3 0.02 0.16 -0.04 -0.04 1.64 1.74 3hjhA1 LEU 9 HG -0.08 -0.06 -0.07 -0.04 1.64 1.39 3hjhA1 LEU 9 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 3hjhA1 LEU 9 HD23 0.12 -0.00 -0.12 -0.04 0.89 0.85 3hjhA1 PRO 10 HA 0.04 -0.02 0.41 -0.51 4.44 4.35 3hjhA1 PRO 10 HB2 0.04 0.13 -0.12 -0.04 2.28 2.28 3hjhA1 PRO 10 HB3 0.04 -0.01 -0.27 -0.04 2.02 1.74 3hjhA1 PRO 10 HG2 0.02 0.04 -0.20 -0.04 2.03 1.85 3hjhA1 PRO 10 HG3 0.03 0.07 -0.18 -0.04 2.03 1.90 3hjhA1 PRO 10 HD2 0.03 0.08 0.10 -0.04 3.68 3.85 3hjhA1 PRO 10 HD3 0.06 0.16 0.12 -0.04 3.65 3.94 3hjhA1 VAL 11 H 0.03 -0.12 0.17 -0.55 8.24 7.77 3hjhA1 VAL 11 HA 0.07 0.30 0.87 -0.75 4.13 4.61 3hjhA1 VAL 11 HB 0.05 0.03 0.02 -0.04 2.12 2.18 3hjhA1 VAL 11 HG13 0.05 0.04 -0.23 -0.04 0.97 0.79 3hjhA1 VAL 11 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 3hjhA1 LYS 12 H 0.03 -0.10 0.15 -0.55 8.42 7.94 3hjhA1 LYS 12 HA 0.00 0.11 0.50 -0.75 4.32 4.18 3hjhA1 LYS 12 HB2 0.01 -0.08 0.08 -0.04 1.87 1.83 3hjhA1 LYS 12 HB3 -0.00 0.13 -0.00 -0.04 1.79 1.87 3hjhA1 LYS 12 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 3hjhA1 LYS 12 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 3hjhA1 LYS 12 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3hjhA1 LYS 12 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3hjhA1 LYS 12 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3hjhA1 LYS 12 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3hjhA1 ALA 13 H -0.04 0.08 0.13 -0.55 8.40 8.02 3hjhA1 ALA 13 HA -0.06 0.09 0.04 -0.75 4.34 3.66 3hjhA1 ALA 13 HB3 -0.13 0.01 0.12 -0.04 1.41 1.37 3hjhA1 GLY 14 H 0.05 0.22 -0.37 -0.55 8.43 7.78 3hjhA1 GLY 14 HA2 0.06 0.04 0.29 -0.51 4.01 3.89 3hjhA1 GLY 14 HA3 0.02 0.03 0.42 -0.51 4.01 3.97 3hjhA1 GLU 15 H 0.04 0.51 -0.52 -0.55 8.60 8.08 3hjhA1 GLU 15 HA 0.03 -0.03 0.44 -0.75 4.29 3.97 3hjhA1 GLU 15 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 3hjhA1 GLU 15 HB3 0.03 -0.01 0.08 -0.04 1.99 2.06 3hjhA1 GLU 15 HG2 0.03 0.15 -0.18 -0.04 2.34 2.30 3hjhA1 GLU 15 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 3hjhA1 GLN 16 H 0.03 0.07 0.25 -0.55 8.47 8.28 3hjhA1 GLN 16 HA 0.04 0.35 0.89 -0.75 4.36 4.89 3hjhA1 GLN 16 HB2 0.03 -0.10 0.09 -0.04 2.15 2.13 3hjhA1 GLN 16 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 3hjhA1 GLN 16 HG2 0.04 0.18 0.05 -0.04 2.40 2.63 3hjhA1 GLN 16 HG3 0.04 -0.11 -0.01 -0.04 2.39 2.26 3hjhA1 GLN 16 HE21 0.10 0.05 -0.22 -0.04 6.97 6.86 3hjhA1 GLN 16 HE22 0.07 0.37 -0.44 -0.04 7.69 7.65 3hjhA1 ARG 17 H 0.02 0.64 0.47 -0.55 8.46 9.03 3hjhA1 ARG 17 HA 0.02 0.24 0.71 -0.75 4.34 4.56 3hjhA1 ARG 17 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 3hjhA1 ARG 17 HB3 0.01 -0.10 0.18 -0.04 1.80 1.85 3hjhA1 ARG 17 HG2 0.12 0.08 -0.00 -0.04 1.67 1.82 3hjhA1 ARG 17 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.56 3hjhA1 ARG 17 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.17 3hjhA1 ARG 17 HD3 0.04 0.04 0.21 -0.04 3.22 3.47 3hjhA1 LEU 18 H -0.01 0.73 0.25 -0.55 8.37 8.79 3hjhA1 LEU 18 HA -0.03 0.22 1.06 -0.75 4.35 4.83 3hjhA1 LEU 18 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.61 3hjhA1 LEU 18 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.45 3hjhA1 LEU 18 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 3hjhA1 LEU 18 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.60 3hjhA1 LEU 18 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 3hjhA1 LEU 19 H -0.09 0.70 0.38 -0.55 8.37 8.82 3hjhA1 LEU 19 HA -0.12 0.37 1.07 -0.75 4.35 4.92 3hjhA1 LEU 19 HB2 -0.17 -0.10 0.17 -0.04 1.64 1.51 3hjhA1 LEU 19 HB3 -0.22 0.00 0.04 -0.04 1.64 1.42 3hjhA1 LEU 19 HG -0.22 0.02 -0.18 -0.04 1.64 1.22 3hjhA1 LEU 19 HD13 -0.64 -0.01 -0.10 -0.04 0.93 0.14 3hjhA1 LEU 19 HD23 -0.33 0.04 -0.17 -0.04 0.89 0.40 3hjhA1 GLY 20 H -0.08 0.55 0.39 -0.55 8.43 8.74 3hjhA1 GLY 20 HA2 -0.05 0.24 0.86 -0.51 4.01 4.55 3hjhA1 GLY 20 HA3 -0.07 -0.00 0.31 -0.51 4.01 3.74 3hjhA1 GLU 21 H -0.01 0.52 -0.23 -0.55 8.60 8.33 3hjhA1 GLU 21 HA 0.05 0.17 0.30 -0.75 4.29 4.06 3hjhA1 GLU 21 HB2 -0.06 -0.11 -0.25 -0.04 2.09 1.63 3hjhA1 GLU 21 HB3 0.04 -0.29 0.45 -0.04 1.99 2.15 3hjhA1 GLU 21 HG2 0.11 0.20 0.08 -0.04 2.34 2.68 3hjhA1 GLU 21 HG3 0.13 -0.04 0.06 -0.04 2.34 2.45 3hjhA1 LEU 22 H -0.00 0.26 0.14 -0.55 8.37 8.22 3hjhA1 LEU 22 HA -0.09 0.10 0.79 -0.75 4.35 4.41 3hjhA1 LEU 22 HB2 -0.09 -0.01 -0.19 -0.04 1.64 1.32 3hjhA1 LEU 22 HB3 -0.21 -0.14 -0.15 -0.04 1.64 1.10 3hjhA1 LEU 22 HG -0.04 0.07 -0.59 -0.04 1.64 1.04 3hjhA1 LEU 22 HD13 -0.11 -0.00 -0.14 -0.04 0.93 0.64 3hjhA1 LEU 22 HD23 -0.18 -0.00 -0.19 -0.04 0.89 0.48 3hjhA1 THR 23 H -0.25 0.22 0.05 -0.55 8.28 7.76 3hjhA1 THR 23 HA -0.03 0.07 0.40 -0.75 4.39 4.07 3hjhA1 THR 23 HB 0.03 0.17 -0.28 -0.04 4.32 4.20 3hjhA1 THR 23 HG23 0.12 0.00 -0.38 -0.04 1.22 0.92 3hjhA1 GLY 24 H 0.01 0.14 0.08 -0.55 8.43 8.11 3hjhA1 GLY 24 HA2 0.08 0.01 0.33 -0.51 4.01 3.92 3hjhA1 GLY 24 HA3 0.13 0.21 0.27 -0.51 4.01 4.10 3hjhA1 ALA 25 H 0.20 0.55 0.24 -0.55 8.40 8.84 3hjhA1 ALA 25 HA 0.08 0.00 0.33 -0.75 4.34 4.00 3hjhA1 ALA 25 HB3 0.23 -0.00 0.08 -0.04 1.41 1.68 3hjhA1 ALA 26 H -0.12 0.50 -0.42 -0.55 8.40 7.81 3hjhA1 ALA 26 HA -0.85 0.07 0.35 -0.75 4.34 3.16 3hjhA1 ALA 26 HB3 -1.50 0.01 0.02 -0.04 1.41 -0.11 3hjhA1 CYS 27 H -0.21 0.25 -0.36 -0.55 8.50 7.64 3hjhA1 CYS 27 HA -0.19 0.11 0.29 -0.75 4.58 4.04 3hjhA1 CYS 27 HB2 -0.07 -0.00 -0.02 -0.04 2.97 2.84 3hjhA1 CYS 27 HB3 -0.08 0.04 -0.11 -0.04 2.97 2.78 3hjhA1 ALA 28 H -0.06 0.12 -0.29 -0.55 8.40 7.63 3hjhA1 ALA 28 HA 0.02 0.05 0.34 -0.75 4.34 3.99 3hjhA1 ALA 28 HB3 0.17 0.04 -0.15 -0.04 1.41 1.43 3hjhA1 THR 29 H -0.28 0.37 -0.19 -0.55 8.28 7.64 3hjhA1 THR 29 HA -0.32 0.07 0.39 -0.75 4.39 3.78 3hjhA1 THR 29 HB -0.28 0.01 0.02 -0.04 4.32 4.03 3hjhA1 THR 29 HG23 -0.92 0.04 -0.07 -0.04 1.22 0.23 3hjhA1 LEU 30 H -0.18 0.44 -0.28 -0.55 8.37 7.80 3hjhA1 LEU 30 HA -0.02 0.05 0.40 -0.75 4.35 4.03 3hjhA1 LEU 30 HB2 -0.15 0.05 0.12 -0.04 1.64 1.61 3hjhA1 LEU 30 HB3 -0.10 0.01 -0.08 -0.04 1.64 1.43 3hjhA1 LEU 30 HG -0.11 -0.02 -0.07 -0.04 1.64 1.39 3hjhA1 LEU 30 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 3hjhA1 LEU 30 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 3hjhA1 VAL 31 H -0.05 0.52 -0.06 -0.55 8.24 8.10 3hjhA1 VAL 31 HA -0.03 0.05 0.34 -0.75 4.13 3.75 3hjhA1 VAL 31 HB -0.00 0.04 0.04 -0.04 2.12 2.16 3hjhA1 VAL 31 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 3hjhA1 VAL 31 HG23 -0.04 0.03 -0.07 -0.04 0.95 0.83 3hjhA1 ALA 32 H 0.02 0.41 -0.34 -0.55 8.40 7.94 3hjhA1 ALA 32 HA 0.04 0.02 0.35 -0.75 4.34 4.00 3hjhA1 ALA 32 HB3 0.11 0.06 -0.01 -0.04 1.41 1.53 3hjhA1 GLU 33 H 0.02 0.46 -0.13 -0.55 8.60 8.40 3hjhA1 GLU 33 HA 0.03 0.01 0.44 -0.75 4.29 4.02 3hjhA1 GLU 33 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 3hjhA1 GLU 33 HB3 0.04 0.08 0.17 -0.04 1.99 2.24 3hjhA1 GLU 33 HG2 -0.14 0.03 -0.19 -0.04 2.34 1.99 3hjhA1 GLU 33 HG3 0.03 -0.02 0.03 -0.04 2.34 2.33 3hjhA1 ILE 34 H 0.01 0.61 -0.14 -0.55 8.25 8.19 3hjhA1 ILE 34 HA -0.00 0.01 0.38 -0.75 4.18 3.81 3hjhA1 ILE 34 HB -0.01 0.04 0.10 -0.04 1.89 1.99 3hjhA1 ILE 34 HG12 0.10 0.01 -0.05 -0.04 1.49 1.50 3hjhA1 ILE 34 HG13 0.09 -0.04 -0.03 -0.04 1.21 1.19 3hjhA1 ILE 34 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 3hjhA1 ILE 34 HD13 -0.05 -0.03 -0.19 -0.04 0.88 0.58 3hjhA1 ALA 35 H 0.01 0.48 -0.21 -0.55 8.40 8.14 3hjhA1 ALA 35 HA 0.06 0.13 0.40 -0.75 4.34 4.17 3hjhA1 ALA 35 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 3hjhA1 GLU 36 H 0.02 0.39 -0.24 -0.55 8.60 8.22 3hjhA1 GLU 36 HA 0.02 0.02 0.60 -0.75 4.29 4.16 3hjhA1 GLU 36 HB2 0.02 0.09 0.20 -0.04 2.09 2.36 3hjhA1 GLU 36 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 3hjhA1 GLU 36 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 3hjhA1 GLU 36 HG3 0.03 -0.01 0.04 -0.04 2.34 2.37 3hjhA1 ARG 37 H -0.02 0.43 -0.11 -0.55 8.46 8.21 3hjhA1 ARG 37 HA -0.03 -0.00 0.46 -0.75 4.34 4.01 3hjhA1 ARG 37 HB2 -0.10 0.05 0.13 -0.04 1.90 1.93 3hjhA1 ARG 37 HB3 -0.12 -0.07 -0.01 -0.04 1.80 1.56 3hjhA1 ARG 37 HG2 -0.25 -0.05 0.01 -0.04 1.67 1.34 3hjhA1 ARG 37 HG3 -0.24 0.10 0.03 -0.04 1.67 1.52 3hjhA1 ARG 37 HD2 -1.66 -0.07 -0.05 -0.04 3.22 1.40 3hjhA1 ARG 37 HD3 -0.50 -0.02 -0.11 -0.04 3.22 2.54 3hjhA1 HIS 38 H 0.10 0.53 -0.12 -0.55 8.41 8.37 3hjhA1 HIS 38 HA -0.02 -0.06 0.39 -0.75 4.63 4.19 3hjhA1 HIS 38 HB2 -0.01 -0.10 0.02 -0.04 3.26 3.12 3hjhA1 HIS 38 HB3 -0.02 0.07 0.08 -0.04 3.20 3.29 3hjhA1 HIS 38 HD2 -0.02 0.07 -0.61 -0.04 6.97 6.36 3hjhA1 HIS 38 HE1 0.04 -0.04 -0.12 -0.04 7.75 7.59 3hjhA1 ALA 39 H -0.21 0.09 0.17 -0.55 8.40 7.90 3hjhA1 ALA 39 HA -0.15 0.06 0.72 -0.75 4.34 4.22 3hjhA1 ALA 39 HB3 -0.11 -0.03 0.17 -0.04 1.41 1.40 3hjhA1 GLY 40 H -0.17 0.23 0.25 -0.55 8.43 8.19 3hjhA1 GLY 40 HA2 -0.09 0.04 0.44 -0.51 4.01 3.89 3hjhA1 GLY 40 HA3 -0.26 0.26 0.60 -0.51 4.01 4.10 3hjhA1 PRO 41 HA 0.02 0.06 0.36 -0.51 4.44 4.37 3hjhA1 PRO 41 HB2 -0.08 -0.04 -0.23 -0.04 2.28 1.89 3hjhA1 PRO 41 HB3 -0.02 -0.03 -0.37 -0.04 2.02 1.55 3hjhA1 PRO 41 HG2 -0.02 -0.07 -0.14 -0.04 2.03 1.75 3hjhA1 PRO 41 HG3 -0.00 0.17 -0.09 -0.04 2.03 2.07 3hjhA1 PRO 41 HD2 0.10 0.16 -0.16 -0.04 3.68 3.74 3hjhA1 PRO 41 HD3 0.02 0.17 0.07 -0.04 3.65 3.86 3hjhA1 VAL 42 H -0.03 0.62 0.27 -0.55 8.24 8.55 3hjhA1 VAL 42 HA -0.11 0.37 0.94 -0.75 4.13 4.57 3hjhA1 VAL 42 HB -0.03 -0.04 0.11 -0.04 2.12 2.11 3hjhA1 VAL 42 HG13 -0.09 -0.04 -0.30 -0.04 0.97 0.50 3hjhA1 VAL 42 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.71 3hjhA1 VAL 43 H -0.25 0.63 0.21 -0.55 8.24 8.28 3hjhA1 VAL 43 HA -0.25 0.24 1.05 -0.75 4.13 4.41 3hjhA1 VAL 43 HB -0.57 0.02 0.06 -0.04 2.12 1.59 3hjhA1 VAL 43 HG13 -0.40 -0.03 -0.22 -0.04 0.97 0.29 3hjhA1 VAL 43 HG23 -0.97 0.01 -0.18 -0.04 0.95 -0.24 3hjhA1 LEU 44 H -0.13 0.61 0.23 -0.55 8.37 8.54 3hjhA1 LEU 44 HA -0.09 0.25 0.81 -0.75 4.35 4.56 3hjhA1 LEU 44 HB2 -0.06 0.05 -0.10 -0.04 1.64 1.49 3hjhA1 LEU 44 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 3hjhA1 LEU 44 HG -0.05 -0.12 -0.45 -0.04 1.64 0.98 3hjhA1 LEU 44 HD13 -0.05 0.03 -0.27 -0.04 0.93 0.61 3hjhA1 LEU 44 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 3hjhA1 ILE 45 H -0.07 0.89 0.46 -0.55 8.25 8.97 3hjhA1 ILE 45 HA -0.09 0.40 1.01 -0.75 4.18 4.75 3hjhA1 ILE 45 HB -0.04 -0.07 0.21 -0.04 1.89 1.95 3hjhA1 ILE 45 HG12 -0.10 0.02 -0.10 -0.04 1.49 1.27 3hjhA1 ILE 45 HG13 -0.10 0.09 -0.11 -0.04 1.21 1.05 3hjhA1 ILE 45 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 3hjhA1 ILE 45 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 3hjhA1 ALA 46 H -0.06 0.33 0.04 -0.55 8.40 8.16 3hjhA1 ALA 46 HA -0.03 0.13 0.74 -0.75 4.34 4.43 3hjhA1 ALA 46 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.21 3hjhA1 PRO 47 HA -0.02 0.12 0.31 -0.51 4.44 4.34 3hjhA1 PRO 47 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 3hjhA1 PRO 47 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 3hjhA1 PRO 47 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.00 3hjhA1 PRO 47 HG3 -0.01 0.02 -0.00 -0.04 2.03 2.00 3hjhA1 PRO 47 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 3hjhA1 PRO 47 HD3 -0.02 0.26 -0.00 -0.04 3.65 3.84 3hjhA1 ASP 48 H -0.03 0.19 -0.15 -0.55 8.40 7.86 3hjhA1 ASP 48 HA -0.06 0.16 0.66 -0.75 4.63 4.64 3hjhA1 ASP 48 HB2 -0.02 -0.04 0.18 -0.04 2.71 2.79 3hjhA1 ASP 48 HB3 -0.01 0.23 -0.13 -0.04 2.70 2.74 3hjhA1 MET 49 H -0.03 0.25 0.17 -0.55 8.47 8.31 3hjhA1 MET 49 HA -0.04 0.12 0.36 -0.75 4.52 4.21 3hjhA1 MET 49 HB2 -0.01 0.01 0.18 -0.04 2.15 2.28 3hjhA1 MET 49 HB3 -0.01 0.09 -0.02 -0.04 2.03 2.05 3hjhA1 MET 49 HG2 -0.04 0.01 0.07 -0.04 2.63 2.62 3hjhA1 MET 49 HG3 -0.03 0.02 0.06 -0.04 2.56 2.56 3hjhA1 MET 49 HE3 -0.02 0.02 0.04 -0.04 2.10 2.10 3hjhA1 GLN 50 H -0.01 0.10 -0.09 -0.55 8.47 7.92 3hjhA1 GLN 50 HA 0.00 0.15 0.35 -0.75 4.36 4.11 3hjhA1 GLN 50 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 3hjhA1 GLN 50 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 3hjhA1 GLN 50 HG2 0.01 0.10 0.02 -0.04 2.40 2.49 3hjhA1 GLN 50 HG3 0.01 -0.00 0.03 -0.04 2.39 2.38 3hjhA1 GLN 50 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 3hjhA1 GLN 50 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 3hjhA1 ASN 51 H -0.01 0.04 -0.23 -0.55 8.53 7.79 3hjhA1 ASN 51 HA 0.00 0.10 0.52 -0.75 4.76 4.62 3hjhA1 ASN 51 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.84 3hjhA1 ASN 51 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 3hjhA1 ASN 51 HD21 0.00 0.08 -0.02 -0.04 7.03 7.05 3hjhA1 ASN 51 HD22 -0.00 -0.09 -0.01 -0.04 7.74 7.60 3hjhA1 ALA 52 H -0.02 0.35 -0.21 -0.55 8.40 7.97 3hjhA1 ALA 52 HA -0.01 0.05 0.29 -0.75 4.34 3.91 3hjhA1 ALA 52 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 3hjhA1 LEU 53 H -0.00 0.39 -0.21 -0.55 8.37 8.01 3hjhA1 LEU 53 HA 0.03 0.12 0.57 -0.75 4.35 4.32 3hjhA1 LEU 53 HB2 0.00 0.07 0.14 -0.04 1.64 1.82 3hjhA1 LEU 53 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 3hjhA1 LEU 53 HG -0.01 -0.00 0.01 -0.04 1.64 1.59 3hjhA1 LEU 53 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 3hjhA1 LEU 53 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 3hjhA1 ARG 54 H 0.02 0.36 -0.14 -0.55 8.46 8.15 3hjhA1 ARG 54 HA 0.02 0.06 0.48 -0.75 4.34 4.15 3hjhA1 ARG 54 HB2 0.01 0.14 0.16 -0.04 1.90 2.17 3hjhA1 ARG 54 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 3hjhA1 ARG 54 HG2 0.01 -0.00 0.05 -0.04 1.67 1.69 3hjhA1 ARG 54 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 3hjhA1 ARG 54 HD2 0.02 -0.04 -0.17 -0.04 3.22 3.00 3hjhA1 ARG 54 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 3hjhA1 LEU 55 H 0.02 0.56 -0.20 -0.55 8.37 8.20 3hjhA1 LEU 55 HA 0.03 -0.05 0.31 -0.75 4.35 3.88 3hjhA1 LEU 55 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 3hjhA1 LEU 55 HB3 0.01 0.03 -0.08 -0.04 1.64 1.55 3hjhA1 LEU 55 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 3hjhA1 LEU 55 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3hjhA1 LEU 55 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.72 3hjhA1 HIS 56 H 0.11 0.33 -0.39 -0.55 8.41 7.93 3hjhA1 HIS 56 HA -0.02 0.07 0.34 -0.75 4.63 4.27 3hjhA1 HIS 56 HB2 -0.02 0.06 0.05 -0.04 3.26 3.30 3hjhA1 HIS 56 HB3 -0.02 0.11 0.13 -0.04 3.20 3.37 3hjhA1 HIS 56 HD2 -0.02 -0.03 -0.08 -0.04 6.97 6.79 3hjhA1 HIS 56 HE1 -0.02 0.40 0.04 -0.04 7.75 8.14 3hjhA1 ASP 57 H 0.02 0.36 -0.21 -0.55 8.40 8.03 3hjhA1 ASP 57 HA -0.24 0.12 0.41 -0.75 4.63 4.17 3hjhA1 ASP 57 HB2 -0.02 0.07 0.12 -0.04 2.71 2.84 3hjhA1 ASP 57 HB3 -0.06 -0.09 0.05 -0.04 2.70 2.56 3hjhA1 GLU 58 H -0.02 0.43 -0.20 -0.55 8.60 8.27 3hjhA1 GLU 58 HA -0.04 -0.08 0.33 -0.75 4.29 3.74 3hjhA1 GLU 58 HB2 0.05 0.08 0.09 -0.04 2.09 2.28 3hjhA1 GLU 58 HB3 0.16 -0.06 -0.07 -0.04 1.99 1.98 3hjhA1 GLU 58 HG2 0.04 -0.11 -0.28 -0.04 2.34 1.96 3hjhA1 GLU 58 HG3 0.02 0.23 -0.05 -0.04 2.34 2.49 3hjhA1 ILE 59 H 0.02 0.63 -0.05 -0.55 8.25 8.30 3hjhA1 ILE 59 HA 0.19 0.02 0.36 -0.75 4.18 4.00 3hjhA1 ILE 59 HB 0.00 0.13 0.05 -0.04 1.89 2.04 3hjhA1 ILE 59 HG12 0.05 0.04 0.06 -0.04 1.49 1.59 3hjhA1 ILE 59 HG13 0.05 -0.14 0.08 -0.04 1.21 1.16 3hjhA1 ILE 59 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 3hjhA1 ILE 59 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3hjhA1 SER 60 H -0.12 0.27 -0.44 -0.55 8.46 7.62 3hjhA1 SER 60 HA -0.08 0.14 0.36 -0.75 4.49 4.16 3hjhA1 SER 60 HB2 -0.21 0.06 0.14 -0.04 3.95 3.89 3hjhA1 SER 60 HB3 -0.15 -0.03 0.02 -0.04 3.93 3.74 3hjhA1 GLN 61 H -0.23 0.20 -0.29 -0.55 8.47 7.61 3hjhA1 GLN 61 HA -0.25 0.08 0.52 -0.75 4.36 3.96 3hjhA1 GLN 61 HB2 -0.40 -0.15 0.18 -0.04 2.15 1.73 3hjhA1 GLN 61 HB3 -1.23 0.11 0.05 -0.04 2.02 0.92 3hjhA1 GLN 61 HG2 -0.68 0.03 -0.20 -0.04 2.40 1.51 3hjhA1 GLN 61 HG3 -0.31 0.20 0.01 -0.04 2.39 2.24 3hjhA1 GLN 61 HE21 -0.06 -0.07 -0.25 -0.04 6.97 6.55 3hjhA1 GLN 61 HE22 -0.18 0.07 -0.25 -0.04 7.69 7.28 3hjhA1 PHE 62 H -0.11 0.33 -0.36 -0.55 8.34 7.65 3hjhA1 PHE 62 HA 0.01 0.08 0.52 -0.75 4.62 4.48 3hjhA1 PHE 62 HB2 0.01 0.11 -0.01 -0.04 3.15 3.23 3hjhA1 PHE 62 HB3 0.03 -0.06 0.13 -0.04 3.06 3.12 3hjhA1 PHE 62 HD2 0.03 0.04 -0.19 -0.04 7.28 7.11 3hjhA1 PHE 62 HE2 0.04 -0.07 -0.14 -0.04 7.38 7.17 3hjhA1 PHE 62 HZ 0.04 -0.10 -0.14 -0.04 7.32 7.09 3hjhA1 THR 63 H 0.02 0.45 -0.22 -0.55 8.28 7.98 3hjhA1 THR 63 HA 0.06 0.03 0.50 -0.75 4.39 4.22 3hjhA1 THR 63 HB 0.07 0.05 -0.13 -0.04 4.32 4.27 3hjhA1 THR 63 HG23 0.02 0.10 -0.18 -0.04 1.22 1.12 3hjhA1 ASP 64 H 0.02 0.09 0.15 -0.55 8.40 8.11 3hjhA1 ASP 64 HA -0.00 0.25 0.85 -0.75 4.63 4.97 3hjhA1 ASP 64 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 3hjhA1 ASP 64 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 3hjhA1 GLN 65 H 0.02 -0.03 -0.02 -0.55 8.47 7.89 3hjhA1 GLN 65 HA 0.01 0.06 0.61 -0.75 4.36 4.28 3hjhA1 GLN 65 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 3hjhA1 GLN 65 HB3 0.01 0.09 -0.11 -0.04 2.02 1.97 3hjhA1 GLN 65 HG2 0.01 -0.08 0.08 -0.04 2.40 2.36 3hjhA1 GLN 65 HG3 0.01 -0.01 0.07 -0.04 2.39 2.41 3hjhA1 GLN 65 HE21 0.01 0.11 0.03 -0.04 6.97 7.08 3hjhA1 GLN 65 HE22 0.01 -0.07 0.01 -0.04 7.69 7.60 3hjhA1 MET 66 H 0.01 0.08 0.10 -0.55 8.47 8.11 3hjhA1 MET 66 HA 0.01 0.07 0.41 -0.75 4.52 4.26 3hjhA1 MET 66 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 3hjhA1 MET 66 HB3 0.02 0.02 -0.01 -0.04 2.03 2.02 3hjhA1 MET 66 HG2 0.01 -0.02 0.07 -0.04 2.63 2.65 3hjhA1 MET 66 HG3 0.02 0.01 0.02 -0.04 2.56 2.57 3hjhA1 MET 66 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 3hjhA1 VAL 67 H 0.03 0.21 0.17 -0.55 8.24 8.10 3hjhA1 VAL 67 HA 0.04 0.22 0.86 -0.75 4.13 4.49 3hjhA1 VAL 67 HB -0.04 -0.03 0.15 -0.04 2.12 2.16 3hjhA1 VAL 67 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.94 3hjhA1 VAL 67 HG23 -0.01 0.05 -0.27 -0.04 0.95 0.68 3hjhA1 MET 68 H 0.04 0.69 0.31 -0.55 8.47 8.97 3hjhA1 MET 68 HA 0.02 0.12 0.91 -0.75 4.52 4.81 3hjhA1 MET 68 HB2 -0.02 0.03 0.01 -0.04 2.15 2.13 3hjhA1 MET 68 HB3 -0.02 0.02 -0.01 -0.04 2.03 1.98 3hjhA1 MET 68 HG2 0.03 0.02 -0.17 -0.04 2.63 2.46 3hjhA1 MET 68 HG3 0.02 -0.05 -0.35 -0.04 2.56 2.13 3hjhA1 MET 68 HE3 -0.01 0.02 -0.12 -0.04 2.10 1.95 3hjhA1 ASN 69 H -0.17 0.19 0.17 -0.55 8.53 8.18 3hjhA1 ASN 69 HA -0.09 0.25 1.00 -0.75 4.76 5.16 3hjhA1 ASN 69 HB2 -0.26 -0.05 0.07 -0.04 2.88 2.60 3hjhA1 ASN 69 HB3 -0.13 0.02 -0.16 -0.04 2.79 2.47 3hjhA1 ASN 69 HD21 -0.04 0.22 -0.25 -0.04 7.03 6.92 3hjhA1 ASN 69 HD22 -0.09 -0.07 -0.17 -0.04 7.74 7.37 3hjhA1 LEU 70 H -0.09 0.47 0.12 -0.55 8.37 8.31 3hjhA1 LEU 70 HA -0.08 0.09 0.70 -0.75 4.35 4.31 3hjhA1 LEU 70 HB2 -0.10 0.04 -0.00 -0.04 1.64 1.54 3hjhA1 LEU 70 HB3 -0.11 -0.06 0.11 -0.04 1.64 1.54 3hjhA1 LEU 70 HG -0.13 0.05 -0.34 -0.04 1.64 1.18 3hjhA1 LEU 70 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.78 3hjhA1 LEU 70 HD23 -0.17 0.00 -0.11 -0.04 0.89 0.57 3hjhA1 ALA 71 H -0.06 0.18 0.02 -0.55 8.40 8.00 3hjhA1 ALA 71 HA -0.06 -0.07 0.27 -0.75 4.34 3.73 3hjhA1 ALA 71 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3hjhA1 ASP 72 H -0.03 0.02 0.19 -0.55 8.40 8.02 3hjhA1 ASP 72 HA -0.09 0.18 0.63 -0.75 4.63 4.59 3hjhA1 ASP 72 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 3hjhA1 ASP 72 HB3 0.02 -0.04 0.09 -0.04 2.70 2.72 3hjhA1 TRP 73 H 0.03 0.22 0.12 -0.55 7.97 7.80 3hjhA1 TRP 73 HA 0.03 0.11 0.44 -0.75 4.62 4.44 3hjhA1 TRP 73 HB2 0.10 0.02 0.09 -0.04 3.23 3.40 3hjhA1 TRP 73 HB3 0.09 -0.06 -0.01 -0.04 3.23 3.21 3hjhA1 TRP 73 HD1 -0.00 -0.00 -0.08 -0.04 7.22 7.10 3hjhA1 TRP 73 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.16 3hjhA1 TRP 73 HE3 -0.18 -0.06 -0.06 -0.04 7.59 7.25 3hjhA1 TRP 73 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.42 3hjhA1 TRP 73 HZ3 -1.00 0.00 -0.12 -0.04 7.13 5.97 3hjhA1 TRP 73 HH2 -0.26 0.18 0.01 -0.04 7.19 7.09 3hjhA1 GLU 74 H 0.23 0.04 -0.29 -0.55 8.60 8.03 3hjhA1 GLU 74 HA 0.14 -0.03 0.20 -0.75 4.29 3.85 3hjhA1 GLU 74 HB2 0.12 0.18 -0.25 -0.04 2.09 2.10 3hjhA1 GLU 74 HB3 0.10 -0.03 0.15 -0.04 1.99 2.17 3hjhA1 GLU 74 HG2 0.06 -0.07 -0.00 -0.04 2.34 2.29 3hjhA1 GLU 74 HG3 0.07 0.06 -0.17 -0.04 2.34 2.26 3hjhA1 THR 75 H 0.36 0.01 -0.59 -0.55 8.28 7.51 3hjhA1 THR 75 HA 0.22 0.13 0.72 -0.75 4.39 4.70 3hjhA1 THR 75 HB 0.30 0.08 0.03 -0.04 4.32 4.69 3hjhA1 THR 75 HG23 0.22 0.04 -0.25 -0.04 1.22 1.19 3hjhA1 LEU 76 H 0.14 0.09 0.06 -0.55 8.37 8.11 3hjhA1 LEU 76 HA 0.13 0.11 0.66 -0.75 4.35 4.50 3hjhA1 LEU 76 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 3hjhA1 LEU 76 HB3 0.00 0.18 -0.05 -0.04 1.64 1.73 3hjhA1 LEU 76 HG 0.04 0.02 0.02 -0.04 1.64 1.68 3hjhA1 LEU 76 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 3hjhA1 LEU 76 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 3hjhA1 PRO 77 HA -0.37 -0.01 0.41 -0.51 4.44 3.96 3hjhA1 PRO 77 HB2 -0.17 0.04 0.06 -0.04 2.28 2.16 3hjhA1 PRO 77 HB3 -0.50 0.09 0.08 -0.04 2.02 1.64 3hjhA1 PRO 77 HG2 -0.44 0.01 0.03 -0.04 2.03 1.60 3hjhA1 PRO 77 HG3 -0.17 0.06 0.06 -0.04 2.03 1.94 3hjhA1 PRO 77 HD2 -0.04 0.09 0.15 -0.04 3.68 3.83 3hjhA1 PRO 77 HD3 0.11 0.09 0.19 -0.04 3.65 3.99 3hjhA1 TYR 78 H -1.73 0.11 0.17 -0.55 8.29 6.29 3hjhA1 TYR 78 HA -0.50 0.07 0.33 -0.75 4.56 3.71 3hjhA1 TYR 78 HB2 -0.15 0.14 -0.01 -0.04 3.06 3.01 3hjhA1 TYR 78 HB3 -0.16 0.07 0.12 -0.04 2.98 2.96 3hjhA1 TYR 78 HD2 -0.14 0.02 -0.22 -0.04 7.15 6.77 3hjhA1 TYR 78 HE2 0.08 0.07 -0.00 -0.04 6.85 6.96 3hjhA1 ASP 79 H -0.56 0.09 -0.06 -0.55 8.40 7.32 3hjhA1 ASP 79 HA -0.13 0.02 0.43 -0.75 4.63 4.20 3hjhA1 ASP 79 HB2 0.08 0.34 0.13 -0.04 2.71 3.23 3hjhA1 ASP 79 HB3 0.17 0.16 0.07 -0.04 2.70 3.05 3hjhA1 SER 80 H -0.40 0.09 0.15 -0.55 8.46 7.76 3hjhA1 SER 80 HA -0.01 0.24 0.51 -0.75 4.49 4.47 3hjhA1 SER 80 HB2 -0.64 -0.06 -0.02 -0.04 3.95 3.18 3hjhA1 SER 80 HB3 -0.08 0.03 0.11 -0.04 3.93 3.94 3hjhA1 PHE 81 H -0.12 0.03 -0.41 -0.55 8.34 7.29 3hjhA1 PHE 81 HA 0.07 0.15 0.80 -0.75 4.62 4.89 3hjhA1 PHE 81 HB2 0.08 -0.02 -0.09 -0.04 3.15 3.08 3hjhA1 PHE 81 HB3 0.05 0.05 0.05 -0.04 3.06 3.17 3hjhA1 PHE 81 HD2 0.06 0.09 -0.16 -0.04 7.28 7.23 3hjhA1 PHE 81 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 3hjhA1 PHE 81 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 3hjhA1 SER 82 H 0.17 0.19 0.18 -0.55 8.46 8.45 3hjhA1 SER 82 HA 0.01 0.16 0.81 -0.75 4.49 4.71 3hjhA1 SER 82 HB2 0.04 0.01 0.11 -0.04 3.95 4.08 3hjhA1 SER 82 HB3 -0.02 0.18 0.02 -0.04 3.93 4.08 3hjhA1 PRO 83 HA 0.08 0.05 0.40 -0.51 4.44 4.45 3hjhA1 PRO 83 HB2 -0.11 0.02 -0.01 -0.04 2.28 2.13 3hjhA1 PRO 83 HB3 0.06 0.19 0.19 -0.04 2.02 2.41 3hjhA1 PRO 83 HG2 -1.13 0.06 0.07 -0.04 2.03 0.99 3hjhA1 PRO 83 HG3 -0.21 -0.00 0.05 -0.04 2.03 1.83 3hjhA1 PRO 83 HD2 -0.31 0.13 0.16 -0.04 3.68 3.62 3hjhA1 PRO 83 HD3 -0.33 0.10 0.24 -0.04 3.65 3.62 3hjhA1 HIS 84 H 0.17 0.16 0.19 -0.55 8.41 8.38 3hjhA1 HIS 84 HA -0.02 0.08 0.55 -0.75 4.63 4.49 3hjhA1 HIS 84 HB2 0.01 0.11 0.19 -0.04 3.26 3.54 3hjhA1 HIS 84 HB3 0.01 -0.05 0.19 -0.04 3.20 3.30 3hjhA1 HIS 84 HD2 -0.00 0.06 0.06 -0.04 6.97 7.04 3hjhA1 HIS 84 HE1 -0.00 0.06 0.04 -0.04 7.75 7.80 3hjhA1 GLN 85 H -0.16 0.19 0.23 -0.55 8.47 8.17 3hjhA1 GLN 85 HA -0.07 0.17 0.38 -0.75 4.36 4.09 3hjhA1 GLN 85 HB2 -0.08 0.07 0.09 -0.04 2.15 2.19 3hjhA1 GLN 85 HB3 -0.11 0.14 0.16 -0.04 2.02 2.17 3hjhA1 GLN 85 HG2 -0.12 0.09 0.08 -0.04 2.40 2.41 3hjhA1 GLN 85 HG3 -0.21 -0.08 0.18 -0.04 2.39 2.24 3hjhA1 GLN 85 HE21 0.08 0.05 0.04 -0.04 6.97 7.10 3hjhA1 GLN 85 HE22 -0.13 0.02 0.06 -0.04 7.69 7.60 3hjhA1 ASP 86 H 0.49 0.07 -0.20 -0.55 8.40 8.21 3hjhA1 ASP 86 HA -0.10 0.13 0.58 -0.75 4.63 4.48 3hjhA1 ASP 86 HB2 0.01 -0.04 0.03 -0.04 2.71 2.67 3hjhA1 ASP 86 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.66 3hjhA1 ILE 87 H 0.08 0.21 -0.21 -0.55 8.25 7.78 3hjhA1 ILE 87 HA -0.03 0.05 0.57 -0.75 4.18 4.02 3hjhA1 ILE 87 HB 0.08 0.19 0.14 -0.04 1.89 2.26 3hjhA1 ILE 87 HG12 -0.02 -0.00 0.01 -0.04 1.49 1.44 3hjhA1 ILE 87 HG13 -0.10 -0.13 0.01 -0.04 1.21 0.95 3hjhA1 ILE 87 HG23 0.15 0.01 -0.21 -0.04 0.93 0.84 3hjhA1 ILE 87 HD13 0.05 0.00 -0.01 -0.04 0.88 0.88 3hjhA1 ILE 88 H -0.01 0.32 -0.20 -0.55 8.25 7.82 3hjhA1 ILE 88 HA 0.06 0.06 0.35 -0.75 4.18 3.90 3hjhA1 ILE 88 HB -0.12 0.10 0.10 -0.04 1.89 1.93 3hjhA1 ILE 88 HG12 -0.04 0.08 -0.14 -0.04 1.49 1.34 3hjhA1 ILE 88 HG13 -0.11 0.06 -0.03 -0.04 1.21 1.09 3hjhA1 ILE 88 HG23 -0.12 0.03 -0.14 -0.04 0.93 0.66 3hjhA1 ILE 88 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 3hjhA1 SER 89 H -0.20 0.40 -0.19 -0.55 8.46 7.92 3hjhA1 SER 89 HA -0.19 0.04 0.42 -0.75 4.49 4.01 3hjhA1 SER 89 HB2 -0.83 0.10 0.20 -0.04 3.95 3.38 3hjhA1 SER 89 HB3 -0.63 0.10 0.15 -0.04 3.93 3.51 3hjhA1 SER 90 H -0.13 0.41 -0.25 -0.55 8.46 7.94 3hjhA1 SER 90 HA -0.05 0.04 0.43 -0.75 4.49 4.15 3hjhA1 SER 90 HB2 -0.07 0.02 0.15 -0.04 3.95 4.01 3hjhA1 SER 90 HB3 -0.05 0.07 0.21 -0.04 3.93 4.12 3hjhA1 ARG 91 H -0.01 0.58 -0.12 -0.55 8.46 8.36 3hjhA1 ARG 91 HA -0.02 -0.05 0.46 -0.75 4.34 3.98 3hjhA1 ARG 91 HB2 0.07 0.10 0.15 -0.04 1.90 2.17 3hjhA1 ARG 91 HB3 0.04 -0.01 -0.10 -0.04 1.80 1.69 3hjhA1 ARG 91 HG2 -0.03 0.00 0.05 -0.04 1.67 1.65 3hjhA1 ARG 91 HG3 0.04 -0.04 0.04 -0.04 1.67 1.66 3hjhA1 ARG 91 HD2 0.14 -0.02 -0.25 -0.04 3.22 3.05 3hjhA1 ARG 91 HD3 0.32 -0.07 -0.15 -0.04 3.22 3.27 3hjhA1 LEU 92 H -0.00 0.56 -0.18 -0.55 8.37 8.21 3hjhA1 LEU 92 HA 0.07 0.03 0.41 -0.75 4.35 4.10 3hjhA1 LEU 92 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 3hjhA1 LEU 92 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.50 3hjhA1 LEU 92 HG 0.03 -0.00 -0.04 -0.04 1.64 1.58 3hjhA1 LEU 92 HD13 -0.09 0.00 -0.29 -0.04 0.93 0.51 3hjhA1 LEU 92 HD23 0.08 -0.02 -0.19 -0.04 0.89 0.72 3hjhA1 SER 93 H 0.01 0.44 -0.19 -0.55 8.46 8.17 3hjhA1 SER 93 HA 0.11 0.05 0.45 -0.75 4.49 4.34 3hjhA1 SER 93 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 3hjhA1 SER 93 HB3 0.02 0.07 0.20 -0.04 3.93 4.18 3hjhA1 THR 94 H 0.03 0.50 -0.11 -0.55 8.28 8.15 3hjhA1 THR 94 HA 0.04 0.02 0.33 -0.75 4.39 4.03 3hjhA1 THR 94 HB -0.02 0.05 0.16 -0.04 4.32 4.48 3hjhA1 THR 94 HG23 -0.03 -0.02 -0.19 -0.04 1.22 0.94 3hjhA1 LEU 95 H 0.05 0.62 -0.07 -0.55 8.37 8.43 3hjhA1 LEU 95 HA -0.02 0.02 0.45 -0.75 4.35 4.04 3hjhA1 LEU 95 HB2 0.10 0.09 0.16 -0.04 1.64 1.95 3hjhA1 LEU 95 HB3 0.16 -0.02 -0.03 -0.04 1.64 1.71 3hjhA1 LEU 95 HG -0.11 0.00 0.06 -0.04 1.64 1.55 3hjhA1 LEU 95 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 3hjhA1 LEU 95 HD23 -0.67 -0.00 -0.01 -0.04 0.89 0.16 3hjhA1 TYR 96 H 0.27 0.49 -0.26 -0.55 8.29 8.24 3hjhA1 TYR 96 HA 0.23 -0.03 0.26 -0.75 4.56 4.27 3hjhA1 TYR 96 HB2 0.06 0.11 0.11 -0.04 3.06 3.30 3hjhA1 TYR 96 HB3 0.09 0.07 0.07 -0.04 2.98 3.17 3hjhA1 TYR 96 HD2 -0.05 -0.02 -0.08 -0.04 7.15 6.96 3hjhA1 TYR 96 HE2 0.08 -0.07 -0.12 -0.04 6.85 6.70 3hjhA1 GLN 97 H 0.17 0.39 -0.27 -0.55 8.47 8.21 3hjhA1 GLN 97 HA -0.05 0.10 0.70 -0.75 4.36 4.35 3hjhA1 GLN 97 HB2 0.03 -0.09 0.05 -0.04 2.15 2.10 3hjhA1 GLN 97 HB3 0.09 -0.02 0.04 -0.04 2.02 2.09 3hjhA1 GLN 97 HG2 0.06 -0.11 -0.06 -0.04 2.40 2.25 3hjhA1 GLN 97 HG3 0.08 0.21 0.09 -0.04 2.39 2.73 3hjhA1 GLN 97 HE21 0.01 -0.03 -0.12 -0.04 6.97 6.79 3hjhA1 GLN 97 HE22 0.02 -0.04 -0.09 -0.04 7.69 7.53 3hjhA1 LEU 98 H 0.16 0.37 -0.31 -0.55 8.37 8.04 3hjhA1 LEU 98 HA 0.04 -0.07 0.25 -0.75 4.35 3.82 3hjhA1 LEU 98 HB2 0.17 0.15 0.21 -0.04 1.64 2.13 3hjhA1 LEU 98 HB3 0.26 0.08 -0.03 -0.04 1.64 1.91 3hjhA1 LEU 98 HG 0.02 -0.05 -0.06 -0.04 1.64 1.51 3hjhA1 LEU 98 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.80 3hjhA1 LEU 98 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3hjhA1 PRO 99 HA 0.00 0.26 0.50 -0.51 4.44 4.69 3hjhA1 PRO 99 HB2 -0.31 -0.05 -0.04 -0.04 2.28 1.84 3hjhA1 PRO 99 HB3 -0.22 0.01 0.10 -0.04 2.02 1.86 3hjhA1 PRO 99 HG2 -1.11 -0.05 0.05 -0.04 2.03 0.88 3hjhA1 PRO 99 HG3 -0.29 0.04 0.13 -0.04 2.03 1.87 3hjhA1 PRO 99 HD2 -0.04 0.15 -0.25 -0.04 3.68 3.50 3hjhA1 PRO 99 HD3 0.27 0.19 0.14 -0.04 3.65 4.21 3hjhA1 THR 100 H -0.05 0.32 -0.49 -0.55 8.28 7.51 3hjhA1 THR 100 HA -0.04 0.15 0.80 -0.75 4.39 4.55 3hjhA1 THR 100 HB -0.04 -0.09 0.13 -0.04 4.32 4.28 3hjhA1 THR 100 HG23 -0.10 -0.02 -0.09 -0.04 1.22 0.97 3hjhA1 MET 101 H -0.01 0.41 -0.11 -0.55 8.47 8.21 3hjhA1 MET 101 HA -0.01 -0.10 0.52 -0.75 4.52 4.18 3hjhA1 MET 101 HB2 -0.00 0.04 0.12 -0.04 2.15 2.27 3hjhA1 MET 101 HB3 -0.01 0.07 0.07 -0.04 2.03 2.12 3hjhA1 MET 101 HG2 -0.02 0.06 -0.22 -0.04 2.63 2.41 3hjhA1 MET 101 HG3 -0.01 -0.09 -0.01 -0.04 2.56 2.42 3hjhA1 MET 101 HE3 -0.03 -0.02 -0.38 -0.04 2.10 1.62 3hjhA1 GLN 102 H -0.01 -0.03 0.24 -0.55 8.47 8.13 3hjhA1 GLN 102 HA -0.01 0.20 0.72 -0.75 4.36 4.52 3hjhA1 GLN 102 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.07 3hjhA1 GLN 102 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.96 3hjhA1 GLN 102 HG2 -0.01 0.18 -0.10 -0.04 2.40 2.43 3hjhA1 GLN 102 HG3 -0.01 -0.02 0.12 -0.04 2.39 2.44 3hjhA1 GLN 102 HE21 -0.01 -0.07 -0.00 -0.04 6.97 6.85 3hjhA1 GLN 102 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 3hjhA1 ARG 103 H -0.01 0.02 0.16 -0.55 8.46 8.08 3hjhA1 ARG 103 HA -0.01 0.43 0.56 -0.75 4.34 4.56 3hjhA1 ARG 103 HB2 -0.00 -0.11 0.01 -0.04 1.90 1.75 3hjhA1 ARG 103 HB3 -0.00 0.03 0.17 -0.04 1.80 1.95 3hjhA1 ARG 103 HG2 -0.02 -0.14 -0.34 -0.04 1.67 1.13 3hjhA1 ARG 103 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 3hjhA1 ARG 103 HD2 -0.05 0.23 -0.01 -0.04 3.22 3.35 3hjhA1 ARG 103 HD3 -0.04 -0.07 -0.00 -0.04 3.22 3.07 3hjhA1 GLY 104 H 0.01 0.25 0.17 -0.55 8.43 8.31 3hjhA1 GLY 104 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 3hjhA1 GLY 104 HA3 -0.00 0.10 0.74 -0.51 4.01 4.34 3hjhA1 VAL 105 H -0.01 0.56 0.25 -0.55 8.24 8.50 3hjhA1 VAL 105 HA -0.05 0.37 0.94 -0.75 4.13 4.64 3hjhA1 VAL 105 HB 0.00 -0.06 0.14 -0.04 2.12 2.17 3hjhA1 VAL 105 HG13 -0.03 -0.04 -0.23 -0.04 0.97 0.63 3hjhA1 VAL 105 HG23 -0.00 -0.00 -0.22 -0.04 0.95 0.68 3hjhA1 LEU 106 H -0.11 0.76 0.37 -0.55 8.37 8.84 3hjhA1 LEU 106 HA -0.06 0.18 0.87 -0.75 4.35 4.59 3hjhA1 LEU 106 HB2 -0.10 0.06 -0.04 -0.04 1.64 1.52 3hjhA1 LEU 106 HB3 -0.19 0.03 0.11 -0.04 1.64 1.55 3hjhA1 LEU 106 HG -0.13 -0.07 -0.41 -0.04 1.64 1.00 3hjhA1 LEU 106 HD13 -0.07 0.01 -0.24 -0.04 0.93 0.59 3hjhA1 LEU 106 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.60 3hjhA1 ILE 107 H -0.06 0.71 0.33 -0.55 8.25 8.69 3hjhA1 ILE 107 HA -0.08 0.24 0.89 -0.75 4.18 4.48 3hjhA1 ILE 107 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 3hjhA1 ILE 107 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.25 3hjhA1 ILE 107 HG13 0.00 0.08 -0.18 -0.04 1.21 1.07 3hjhA1 ILE 107 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3hjhA1 ILE 107 HD13 0.08 -0.02 -0.21 -0.04 0.88 0.68 3hjhA1 VAL 108 H -0.10 0.79 0.33 -0.55 8.24 8.72 3hjhA1 VAL 108 HA -0.11 0.18 0.89 -0.75 4.13 4.33 3hjhA1 VAL 108 HB -0.13 -0.02 0.03 -0.04 2.12 1.96 3hjhA1 VAL 108 HG13 -0.14 0.03 -0.12 -0.04 0.97 0.70 3hjhA1 VAL 108 HG23 -0.13 0.03 -0.33 -0.04 0.95 0.48 3hjhA1 PRO 109 HA -0.08 0.19 0.57 -0.51 4.44 4.61 3hjhA1 PRO 109 HB2 -0.13 -0.14 -0.13 -0.04 2.28 1.84 3hjhA1 PRO 109 HB3 -0.08 -0.06 -0.30 -0.04 2.02 1.54 3hjhA1 PRO 109 HG2 -0.09 0.02 0.05 -0.04 2.03 1.96 3hjhA1 PRO 109 HG3 -0.07 0.02 -0.01 -0.04 2.03 1.93 3hjhA1 PRO 109 HD2 -0.11 0.21 0.20 -0.04 3.68 3.94 3hjhA1 PRO 109 HD3 -0.09 0.25 0.07 -0.04 3.65 3.84 3hjhA1 VAL 110 H -0.10 0.42 0.10 -0.55 8.24 8.12 3hjhA1 VAL 110 HA -0.11 0.13 0.29 -0.75 4.13 3.69 3hjhA1 VAL 110 HB -0.10 0.06 0.11 -0.04 2.12 2.15 3hjhA1 VAL 110 HG13 -0.06 -0.01 -0.30 -0.04 0.97 0.56 3hjhA1 VAL 110 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 3hjhA1 ASN 111 H -0.31 0.04 -0.11 -0.55 8.53 7.60 3hjhA1 ASN 111 HA -1.38 0.10 0.40 -0.75 4.76 3.12 3hjhA1 ASN 111 HB2 -1.12 0.10 0.03 -0.04 2.88 1.84 3hjhA1 ASN 111 HB3 -0.97 0.00 0.12 -0.04 2.79 1.90 3hjhA1 ASN 111 HD21 -0.09 -0.07 0.01 -0.04 7.03 6.84 3hjhA1 ASN 111 HD22 -0.12 0.11 -0.02 -0.04 7.74 7.66 3hjhA1 THR 112 H -0.24 0.02 -0.36 -0.55 8.28 7.15 3hjhA1 THR 112 HA -0.17 0.07 0.43 -0.75 4.39 3.97 3hjhA1 THR 112 HB -0.15 0.13 0.04 -0.04 4.32 4.30 3hjhA1 THR 112 HG23 -0.17 0.05 -0.13 -0.04 1.22 0.93 3hjhA1 LEU 113 H -0.16 0.43 -0.12 -0.55 8.37 7.98 3hjhA1 LEU 113 HA -0.18 0.07 0.41 -0.75 4.35 3.89 3hjhA1 LEU 113 HB2 -0.15 0.01 -0.06 -0.04 1.64 1.40 3hjhA1 LEU 113 HB3 -0.11 0.02 0.03 -0.04 1.64 1.54 3hjhA1 LEU 113 HG -0.11 -0.01 -0.15 -0.04 1.64 1.32 3hjhA1 LEU 113 HD13 -0.55 0.01 -0.04 -0.04 0.93 0.31 3hjhA1 LEU 113 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 3hjhA1 MET 114 H -0.07 0.32 -0.36 -0.55 8.47 7.81 3hjhA1 MET 114 HA 0.11 0.03 0.57 -0.75 4.52 4.47 3hjhA1 MET 114 HB2 0.16 0.09 0.08 -0.04 2.15 2.44 3hjhA1 MET 114 HB3 0.31 0.01 0.08 -0.04 2.03 2.39 3hjhA1 MET 114 HG2 0.09 -0.05 -0.05 -0.04 2.63 2.58 3hjhA1 MET 114 HG3 0.01 0.09 -0.04 -0.04 2.56 2.58 3hjhA1 MET 114 HE3 0.18 0.02 -0.10 -0.04 2.10 2.16 3hjhA1 GLN 115 H 0.03 0.26 -0.31 -0.55 8.47 7.90 3hjhA1 GLN 115 HA -0.02 0.08 0.79 -0.75 4.36 4.45 3hjhA1 GLN 115 HB2 0.19 -0.13 0.15 -0.04 2.15 2.32 3hjhA1 GLN 115 HB3 -0.19 0.07 0.22 -0.04 2.02 2.07 3hjhA1 GLN 115 HG2 -0.50 0.40 -0.10 -0.04 2.40 2.16 3hjhA1 GLN 115 HG3 -0.73 0.04 0.12 -0.04 2.39 1.77 3hjhA1 GLN 115 HE21 -3.23 -0.18 0.02 -0.04 6.97 3.53 3hjhA1 GLN 115 HE22 -1.20 0.21 0.02 -0.04 7.69 6.68 3hjhA1 ARG 116 H -0.25 0.53 0.24 -0.55 8.46 8.42 3hjhA1 ARG 116 HA -0.10 -0.02 0.48 -0.75 4.34 3.95 3hjhA1 ARG 116 HB2 -0.20 -0.00 -0.06 -0.04 1.90 1.59 3hjhA1 ARG 116 HB3 -0.10 0.09 -0.23 -0.04 1.80 1.51 3hjhA1 ARG 116 HG2 -0.03 -0.08 -0.31 -0.04 1.67 1.21 3hjhA1 ARG 116 HG3 -0.07 -0.15 -0.42 -0.04 1.67 0.99 3hjhA1 ARG 116 HD2 -0.09 -0.03 -0.59 -0.04 3.22 2.47 3hjhA1 ARG 116 HD3 -0.06 0.14 -0.12 -0.04 3.22 3.15 3hjhA1 VAL 117 H -0.09 0.63 0.13 -0.55 8.24 8.37 3hjhA1 VAL 117 HA -0.14 0.12 0.87 -0.75 4.13 4.23 3hjhA1 VAL 117 HB -0.08 0.02 0.04 -0.04 2.12 2.05 3hjhA1 VAL 117 HG13 -0.24 0.01 -0.17 -0.04 0.97 0.52 3hjhA1 VAL 117 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 3hjhA1 CYS 118 H 0.02 0.06 0.12 -0.55 8.50 8.15 3hjhA1 CYS 118 HA -0.45 0.11 0.61 -0.75 4.58 4.10 3hjhA1 CYS 118 HB2 0.09 -0.02 -0.01 -0.04 2.97 2.99 3hjhA1 CYS 118 HB3 0.07 0.30 0.16 -0.04 2.97 3.46 3hjhA1 PRO 119 HA 0.09 0.17 0.50 -0.51 4.44 4.69 3hjhA1 PRO 119 HB2 0.07 -0.16 0.04 -0.04 2.28 2.18 3hjhA1 PRO 119 HB3 -0.00 0.16 0.11 -0.04 2.02 2.25 3hjhA1 PRO 119 HG2 0.14 -0.17 0.09 -0.04 2.03 2.05 3hjhA1 PRO 119 HG3 -0.04 0.11 0.07 -0.04 2.03 2.12 3hjhA1 PRO 119 HD2 -0.60 0.08 0.20 -0.04 3.68 3.33 3hjhA1 PRO 119 HD3 -0.50 0.27 0.21 -0.04 3.65 3.59 3hjhA1 HIS 120 H -0.15 0.25 0.13 -0.55 8.41 8.09 3hjhA1 HIS 120 HA 0.10 0.10 0.24 -0.75 4.63 4.31 3hjhA1 HIS 120 HB2 -1.20 0.11 0.11 -0.04 3.26 2.24 3hjhA1 HIS 120 HB3 -0.34 0.00 0.11 -0.04 3.20 2.93 3hjhA1 HIS 120 HD2 0.14 0.15 -0.01 -0.04 6.97 7.21 3hjhA1 HIS 120 HE1 -0.25 -0.02 0.01 -0.04 7.75 7.44 3hjhA1 SER 121 H 0.12 0.05 -0.52 -0.55 8.46 7.56 3hjhA1 SER 121 HA 0.18 0.06 0.16 -0.75 4.49 4.14 3hjhA1 SER 121 HB2 0.15 0.02 -0.02 -0.04 3.95 4.06 3hjhA1 SER 121 HB3 0.11 0.03 0.03 -0.04 3.93 4.06 3hjhA1 PHE 122 H 0.34 0.41 -0.27 -0.55 8.34 8.27 3hjhA1 PHE 122 HA 0.27 0.06 0.63 -0.75 4.62 4.84 3hjhA1 PHE 122 HB2 0.42 -0.04 0.04 -0.04 3.15 3.53 3hjhA1 PHE 122 HB3 0.22 0.25 0.00 -0.04 3.06 3.49 3hjhA1 PHE 122 HD2 0.26 -0.01 -0.14 -0.04 7.28 7.36 3hjhA1 PHE 122 HE2 -0.30 -0.01 -0.13 -0.04 7.38 6.90 3hjhA1 PHE 122 HZ -0.17 0.09 -0.42 -0.04 7.32 6.78 3hjhA1 LEU 123 H 0.10 0.37 -0.17 -0.55 8.37 8.12 3hjhA1 LEU 123 HA -0.40 0.07 0.47 -0.75 4.35 3.74 3hjhA1 LEU 123 HB2 -0.11 0.12 0.16 -0.04 1.64 1.77 3hjhA1 LEU 123 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.55 3hjhA1 LEU 123 HG 0.24 0.03 -0.10 -0.04 1.64 1.77 3hjhA1 LEU 123 HD13 0.25 0.01 -0.10 -0.04 0.93 1.06 3hjhA1 LEU 123 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.86 3hjhA1 HIS 124 H 0.06 0.44 -0.03 -0.55 8.41 8.34 3hjhA1 HIS 124 HA 0.13 0.06 0.40 -0.75 4.63 4.46 3hjhA1 HIS 124 HB2 0.16 0.04 0.07 -0.04 3.26 3.49 3hjhA1 HIS 124 HB3 0.09 0.02 0.06 -0.04 3.20 3.32 3hjhA1 HIS 124 HD2 0.07 -0.01 -0.09 -0.04 6.97 6.89 3hjhA1 HIS 124 HE1 0.10 -0.04 -0.03 -0.04 7.75 7.74 3hjhA1 GLY 125 H 0.04 0.34 -0.34 -0.55 8.43 7.93 3hjhA1 GLY 125 HA2 -0.13 -0.03 0.33 -0.51 4.01 3.67 3hjhA1 GLY 125 HA3 -0.04 0.05 0.33 -0.51 4.01 3.85 3hjhA1 HIS 126 H -0.16 0.34 -0.46 -0.55 8.41 7.59 3hjhA1 HIS 126 HA -0.11 0.11 0.85 -0.75 4.63 4.72 3hjhA1 HIS 126 HB2 -0.55 0.15 0.12 -0.04 3.26 2.94 3hjhA1 HIS 126 HB3 -0.17 -0.10 0.17 -0.04 3.20 3.06 3hjhA1 HIS 126 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 3hjhA1 HIS 126 HE1 0.28 -0.05 -0.01 -0.04 7.75 7.92 3hjhA1 ALA 127 H -0.18 0.26 -0.23 -0.55 8.40 7.70 3hjhA1 ALA 127 HA -0.14 0.13 0.60 -0.75 4.34 4.18 3hjhA1 ALA 127 HB3 -0.19 0.01 0.11 -0.04 1.41 1.30 3hjhA1 LEU 128 H -0.09 0.54 0.31 -0.55 8.37 8.58 3hjhA1 LEU 128 HA -0.08 0.16 0.80 -0.75 4.35 4.48 3hjhA1 LEU 128 HB2 -0.09 -0.10 0.00 -0.04 1.64 1.40 3hjhA1 LEU 128 HB3 -0.08 -0.02 -0.08 -0.04 1.64 1.43 3hjhA1 LEU 128 HG -0.08 0.22 -0.36 -0.04 1.64 1.38 3hjhA1 LEU 128 HD13 -0.10 0.00 -0.19 -0.04 0.93 0.61 3hjhA1 LEU 128 HD23 -0.09 -0.04 -0.11 -0.04 0.89 0.61 3hjhA1 VAL 129 H -0.04 0.22 0.16 -0.55 8.24 8.02 3hjhA1 VAL 129 HA -0.04 0.34 1.07 -0.75 4.13 4.75 3hjhA1 VAL 129 HB -0.01 -0.05 0.02 -0.04 2.12 2.04 3hjhA1 VAL 129 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 3hjhA1 VAL 129 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 3hjhA1 MET 130 H -0.06 0.54 0.29 -0.55 8.47 8.69 3hjhA1 MET 130 HA -0.03 0.10 0.37 -0.75 4.52 4.21 3hjhA1 MET 130 HB2 -0.03 -0.01 0.02 -0.04 2.15 2.09 3hjhA1 MET 130 HB3 -0.03 0.10 -0.03 -0.04 2.03 2.03 3hjhA1 MET 130 HG2 -0.08 0.01 -0.06 -0.04 2.63 2.46 3hjhA1 MET 130 HG3 -0.07 -0.02 -0.20 -0.04 2.56 2.22 3hjhA1 MET 130 HE3 -0.07 0.03 -0.33 -0.04 2.10 1.69 3hjhA1 LYS 131 H -0.03 0.18 0.16 -0.55 8.42 8.17 3hjhA1 LYS 131 HA -0.05 0.24 1.02 -0.75 4.32 4.78 3hjhA1 LYS 131 HB2 -0.02 -0.09 0.01 -0.04 1.87 1.73 3hjhA1 LYS 131 HB3 -0.02 0.20 -0.04 -0.04 1.79 1.89 3hjhA1 LYS 131 HG2 -0.03 0.09 0.03 -0.04 1.46 1.51 3hjhA1 LYS 131 HG3 -0.02 -0.04 -0.15 -0.04 1.46 1.21 3hjhA1 LYS 131 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3hjhA1 LYS 131 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 3hjhA1 LYS 131 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 3hjhA1 LYS 131 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3hjhA1 LYS 132 H -0.04 0.52 0.32 -0.55 8.42 8.65 3hjhA1 LYS 132 HA -0.06 0.06 0.52 -0.75 4.32 4.10 3hjhA1 LYS 132 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.91 3hjhA1 LYS 132 HB3 -0.03 0.01 0.23 -0.04 1.79 1.96 3hjhA1 LYS 132 HG2 -0.02 -0.05 -0.18 -0.04 1.46 1.17 3hjhA1 LYS 132 HG3 -0.03 0.12 0.03 -0.04 1.46 1.54 3hjhA1 LYS 132 HD2 -0.02 0.06 0.14 -0.04 1.69 1.83 3hjhA1 LYS 132 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.66 3hjhA1 LYS 132 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 3hjhA1 LYS 132 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 3hjhA1 GLY 133 H -0.03 0.77 0.29 -0.55 8.43 8.91 3hjhA1 GLY 133 HA2 0.00 0.00 0.29 -0.51 4.01 3.80 3hjhA1 GLY 133 HA3 -0.01 0.04 0.46 -0.51 4.01 4.00 3hjhA1 GLN 134 H -0.02 0.33 -0.40 -0.55 8.47 7.84 3hjhA1 GLN 134 HA 0.00 0.10 0.54 -0.75 4.36 4.25 3hjhA1 GLN 134 HB2 -0.01 0.04 -0.00 -0.04 2.15 2.13 3hjhA1 GLN 134 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 3hjhA1 GLN 134 HG2 0.00 -0.01 -0.13 -0.04 2.40 2.22 3hjhA1 GLN 134 HG3 -0.00 0.03 0.02 -0.04 2.39 2.40 3hjhA1 GLN 134 HE21 -0.02 0.07 -0.10 -0.04 6.97 6.89 3hjhA1 GLN 134 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 3hjhA1 ARG 135 H 0.01 0.14 0.14 -0.55 8.46 8.20 3hjhA1 ARG 135 HA 0.04 0.12 0.29 -0.75 4.34 4.04 3hjhA1 ARG 135 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 3hjhA1 ARG 135 HB3 0.01 -0.04 0.26 -0.04 1.80 1.99 3hjhA1 ARG 135 HG2 0.01 -0.07 0.06 -0.04 1.67 1.64 3hjhA1 ARG 135 HG3 0.02 -0.03 0.01 -0.04 1.67 1.62 3hjhA1 ARG 135 HD2 0.02 -0.07 -0.06 -0.04 3.22 3.08 3hjhA1 ARG 135 HD3 0.04 0.16 -0.14 -0.04 3.22 3.23 3hjhA1 LEU 136 H 0.10 0.27 0.38 -0.55 8.37 8.56 3hjhA1 LEU 136 HA 0.04 0.11 0.88 -0.75 4.35 4.62 3hjhA1 LEU 136 HB2 0.06 0.03 -0.19 -0.04 1.64 1.50 3hjhA1 LEU 136 HB3 0.19 -0.03 -0.02 -0.04 1.64 1.74 3hjhA1 LEU 136 HG 0.25 -0.03 -0.30 -0.04 1.64 1.52 3hjhA1 LEU 136 HD13 -0.01 -0.05 -0.04 -0.04 0.93 0.79 3hjhA1 LEU 136 HD23 0.05 0.01 -0.11 -0.04 0.89 0.79 3hjhA1 SER 137 H -0.03 0.14 0.12 -0.55 8.46 8.14 3hjhA1 SER 137 HA -0.15 0.12 0.73 -0.75 4.49 4.43 3hjhA1 SER 137 HB2 -0.14 -0.01 0.13 -0.04 3.95 3.89 3hjhA1 SER 137 HB3 -0.06 0.18 0.09 -0.04 3.93 4.10 3hjhA1 ARG 138 H -0.72 0.19 0.09 -0.55 8.46 7.46 3hjhA1 ARG 138 HA -1.10 0.14 0.30 -0.75 4.34 2.93 3hjhA1 ARG 138 HB2 -1.00 0.05 0.00 -0.04 1.90 0.91 3hjhA1 ARG 138 HB3 -0.39 -0.00 -0.00 -0.04 1.80 1.37 3hjhA1 ARG 138 HG2 -0.23 -0.05 -0.09 -0.04 1.67 1.26 3hjhA1 ARG 138 HG3 -0.18 0.03 -0.28 -0.04 1.67 1.20 3hjhA1 ARG 138 HD2 -0.03 0.02 -0.17 -0.04 3.22 3.00 3hjhA1 ARG 138 HD3 -0.06 0.07 -0.34 -0.04 3.22 2.85 3hjhA1 ASP 139 H -0.24 0.06 -0.15 -0.55 8.40 7.51 3hjhA1 ASP 139 HA -0.11 0.15 0.44 -0.75 4.63 4.36 3hjhA1 ASP 139 HB2 -0.10 -0.05 0.03 -0.04 2.71 2.56 3hjhA1 ASP 139 HB3 -0.07 0.08 -0.03 -0.04 2.70 2.64 3hjhA1 ALA 140 H -0.15 0.02 -0.34 -0.55 8.40 7.38 3hjhA1 ALA 140 HA -0.07 0.11 0.41 -0.75 4.34 4.04 3hjhA1 ALA 140 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 3hjhA1 LEU 141 H -0.16 0.40 -0.23 -0.55 8.37 7.84 3hjhA1 LEU 141 HA -0.10 0.09 0.40 -0.75 4.35 3.99 3hjhA1 LEU 141 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.58 3hjhA1 LEU 141 HB3 -0.12 0.08 0.03 -0.04 1.64 1.58 3hjhA1 LEU 141 HG -0.12 0.01 -0.24 -0.04 1.64 1.24 3hjhA1 LEU 141 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 3hjhA1 LEU 141 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.85 3hjhA1 ARG 142 H -0.18 0.36 -0.29 -0.55 8.46 7.80 3hjhA1 ARG 142 HA -0.50 0.03 0.24 -0.75 4.34 3.35 3hjhA1 ARG 142 HB2 -0.13 0.03 0.06 -0.04 1.90 1.82 3hjhA1 ARG 142 HB3 -0.10 0.10 0.12 -0.04 1.80 1.88 3hjhA1 ARG 142 HG2 -0.04 -0.03 -0.07 -0.04 1.67 1.49 3hjhA1 ARG 142 HG3 0.12 -0.02 -0.05 -0.04 1.67 1.68 3hjhA1 ARG 142 HD2 -0.01 0.05 -0.29 -0.04 3.22 2.94 3hjhA1 ARG 142 HD3 0.11 -0.00 -0.15 -0.04 3.22 3.14 3hjhA1 THR 143 H -0.10 0.33 -0.33 -0.55 8.28 7.63 3hjhA1 THR 143 HA -0.03 0.04 0.41 -0.75 4.39 4.06 3hjhA1 THR 143 HB -0.05 0.11 0.08 -0.04 4.32 4.42 3hjhA1 THR 143 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 3hjhA1 GLN 144 H -0.11 0.33 -0.26 -0.55 8.47 7.89 3hjhA1 GLN 144 HA -0.04 0.04 0.47 -0.75 4.36 4.07 3hjhA1 GLN 144 HB2 -0.11 0.11 0.16 -0.04 2.15 2.27 3hjhA1 GLN 144 HB3 -0.09 0.03 -0.06 -0.04 2.02 1.86 3hjhA1 GLN 144 HG2 -0.06 -0.01 0.04 -0.04 2.40 2.33 3hjhA1 GLN 144 HG3 -0.06 -0.02 0.00 -0.04 2.39 2.27 3hjhA1 GLN 144 HE21 -0.03 0.01 0.00 -0.04 6.97 6.92 3hjhA1 GLN 144 HE22 -0.03 -0.05 -0.04 -0.04 7.69 7.53 3hjhA1 LEU 145 H -0.23 0.51 -0.14 -0.55 8.37 7.96 3hjhA1 LEU 145 HA -0.25 0.05 0.29 -0.75 4.35 3.69 3hjhA1 LEU 145 HB2 -0.71 0.11 0.03 -0.04 1.64 1.03 3hjhA1 LEU 145 HB3 -0.48 -0.06 -0.12 -0.04 1.64 0.94 3hjhA1 LEU 145 HG -0.35 0.19 -0.05 -0.04 1.64 1.39 3hjhA1 LEU 145 HD13 -0.52 -0.04 -0.22 -0.04 0.93 0.11 3hjhA1 LEU 145 HD23 -0.58 -0.01 -0.14 -0.04 0.89 0.12 3hjhA1 ASP 146 H -0.08 0.43 -0.26 -0.55 8.40 7.94 3hjhA1 ASP 146 HA 0.17 0.19 0.42 -0.75 4.63 4.65 3hjhA1 ASP 146 HB2 0.04 0.05 0.16 -0.04 2.71 2.92 3hjhA1 ASP 146 HB3 0.09 -0.02 -0.00 -0.04 2.70 2.73 3hjhA1 SER 147 H 0.03 0.43 -0.11 -0.55 8.46 8.26 3hjhA1 SER 147 HA 0.07 -0.01 0.48 -0.75 4.49 4.27 3hjhA1 SER 147 HB2 0.08 -0.13 0.15 -0.04 3.95 4.00 3hjhA1 SER 147 HB3 0.04 -0.01 0.18 -0.04 3.93 4.10 3hjhA1 ALA 148 H 0.07 0.38 -0.38 -0.55 8.40 7.93 3hjhA1 ALA 148 HA 0.12 0.06 0.60 -0.75 4.34 4.38 3hjhA1 ALA 148 HB3 0.12 0.01 0.08 -0.04 1.41 1.57 3hjhA1 GLY 149 H 0.14 0.41 -0.51 -0.55 8.43 7.92 3hjhA1 GLY 149 HA2 0.10 0.08 0.23 -0.51 4.01 3.91 3hjhA1 GLY 149 HA3 0.11 -0.02 0.48 -0.51 4.01 4.07 3hjhA1 TYR 150 H 0.40 0.42 -0.05 -0.55 8.29 8.51 3hjhA1 TYR 150 HA 0.06 0.18 0.41 -0.75 4.56 4.46 3hjhA1 TYR 150 HB2 0.10 0.05 -0.11 -0.04 3.06 3.05 3hjhA1 TYR 150 HB3 0.31 -0.09 -0.31 -0.04 2.98 2.84 3hjhA1 TYR 150 HD2 0.07 0.01 -0.33 -0.04 7.15 6.86 3hjhA1 TYR 150 HE2 0.03 0.05 -0.09 -0.04 6.85 6.80 3hjhA1 ARG 151 H 0.13 0.62 0.43 -0.55 8.46 9.09 3hjhA1 ARG 151 HA 0.10 0.14 0.68 -0.75 4.34 4.51 3hjhA1 ARG 151 HB2 0.03 0.10 0.09 -0.04 1.90 2.08 3hjhA1 ARG 151 HB3 0.02 -0.06 0.18 -0.04 1.80 1.89 3hjhA1 ARG 151 HG2 -0.00 -0.08 -0.32 -0.04 1.67 1.22 3hjhA1 ARG 151 HG3 0.02 0.04 -0.02 -0.04 1.67 1.67 3hjhA1 ARG 151 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3hjhA1 ARG 151 HD3 0.01 0.06 0.00 -0.04 3.22 3.25 3hjhA1 HIS 152 H 0.04 0.21 0.17 -0.55 8.41 8.28 3hjhA1 HIS 152 HA -0.99 0.21 0.68 -0.75 4.63 3.77 3hjhA1 HIS 152 HB2 -0.21 0.03 0.12 -0.04 3.26 3.16 3hjhA1 HIS 152 HB3 -0.15 -0.02 0.20 -0.04 3.20 3.19 3hjhA1 HIS 152 HD2 -0.26 0.26 -0.10 -0.04 6.97 6.83 3hjhA1 HIS 152 HE1 0.08 -0.03 -0.01 -0.04 7.75 7.74 3hjhA1 VAL 153 H -0.13 0.61 0.38 -0.55 8.24 8.55 3hjhA1 VAL 153 HA -0.02 0.19 0.88 -0.75 4.13 4.43 3hjhA1 VAL 153 HB 0.00 -0.16 0.07 -0.04 2.12 2.00 3hjhA1 VAL 153 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.81 3hjhA1 VAL 153 HG23 0.02 0.00 -0.33 -0.04 0.95 0.60 3hjhA1 ASP 154 H -0.01 0.14 0.13 -0.55 8.40 8.12 3hjhA1 ASP 154 HA 0.02 0.13 0.65 -0.75 4.63 4.68 3hjhA1 ASP 154 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 3hjhA1 ASP 154 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.66 3hjhA1 GLN 155 H 0.01 0.11 -0.09 -0.55 8.47 7.96 3hjhA1 GLN 155 HA 0.02 0.12 0.63 -0.75 4.36 4.37 3hjhA1 GLN 155 HB2 0.01 0.05 -0.20 -0.04 2.15 1.97 3hjhA1 GLN 155 HB3 0.02 -0.05 -0.00 -0.04 2.02 1.94 3hjhA1 GLN 155 HG2 0.05 0.03 -0.32 -0.04 2.40 2.11 3hjhA1 GLN 155 HG3 0.03 0.01 -0.09 -0.04 2.39 2.30 3hjhA1 GLN 155 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.88 3hjhA1 GLN 155 HE22 0.02 -0.04 -0.08 -0.04 7.69 7.55 3hjhA1 VAL 156 H 0.09 0.15 -0.07 -0.55 8.24 7.86 3hjhA1 VAL 156 HA 0.12 0.01 0.29 -0.75 4.13 3.79 3hjhA1 VAL 156 HB 0.35 0.00 -0.05 -0.04 2.12 2.38 3hjhA1 VAL 156 HG13 0.26 0.02 -0.37 -0.04 0.97 0.83 3hjhA1 VAL 156 HG23 0.17 0.00 -0.44 -0.04 0.95 0.64 3hjhA1 MET 157 H 0.10 0.03 0.22 -0.55 8.47 8.27 3hjhA1 MET 157 HA 0.12 0.18 0.80 -0.75 4.52 4.86 3hjhA1 MET 157 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 3hjhA1 MET 157 HB3 0.04 -0.03 0.04 -0.04 2.03 2.04 3hjhA1 MET 157 HG2 0.05 0.12 -0.39 -0.04 2.63 2.37 3hjhA1 MET 157 HG3 0.03 -0.04 -0.08 -0.04 2.56 2.44 3hjhA1 MET 157 HE3 0.04 -0.03 -0.07 -0.04 2.10 2.00 3hjhA1 GLU 158 H 0.07 0.04 0.16 -0.55 8.60 8.32 3hjhA1 GLU 158 HA -0.24 0.18 0.89 -0.75 4.29 4.37 3hjhA1 GLU 158 HB2 -0.07 0.05 0.01 -0.04 2.09 2.03 3hjhA1 GLU 158 HB3 -0.14 0.01 0.10 -0.04 1.99 1.92 3hjhA1 GLU 158 HG2 -0.06 0.09 -0.16 -0.04 2.34 2.16 3hjhA1 GLU 158 HG3 -0.03 -0.08 -0.23 -0.04 2.34 1.96 3hjhA1 HIS 159 H -0.62 0.06 0.09 -0.55 8.41 7.39 3hjhA1 HIS 159 HA -0.57 0.16 0.47 -0.75 4.63 3.93 3hjhA1 HIS 159 HB2 -0.31 -0.08 0.03 -0.04 3.26 2.86 3hjhA1 HIS 159 HB3 -0.28 0.06 0.00 -0.04 3.20 2.93 3hjhA1 HIS 159 HD2 -0.19 0.30 -0.02 -0.04 6.97 7.02 3hjhA1 HIS 159 HE1 -0.12 -0.05 0.04 -0.04 7.75 7.58 3hjhA1 GLY 160 H -0.00 0.59 0.28 -0.55 8.43 8.75 3hjhA1 GLY 160 HA2 -0.73 0.02 0.36 -0.51 4.01 3.14 3hjhA1 GLY 160 HA3 -0.35 0.14 0.51 -0.51 4.01 3.81 3hjhA1 GLU 161 H 0.15 0.18 0.05 -0.55 8.60 8.43 3hjhA1 GLU 161 HA 0.13 0.25 0.98 -0.75 4.29 4.90 3hjhA1 GLU 161 HB2 0.14 0.03 0.08 -0.04 2.09 2.30 3hjhA1 GLU 161 HB3 0.09 -0.02 0.01 -0.04 1.99 2.02 3hjhA1 GLU 161 HG2 0.01 0.10 -0.04 -0.04 2.34 2.37 3hjhA1 GLU 161 HG3 -0.00 0.11 -0.30 -0.04 2.34 2.10 3hjhA1 TYR 162 H 0.00 0.70 0.28 -0.55 8.29 8.72 3hjhA1 TYR 162 HA 0.11 0.13 0.47 -0.75 4.56 4.51 3hjhA1 TYR 162 HB2 -0.01 0.13 0.12 -0.04 3.06 3.26 3hjhA1 TYR 162 HB3 0.06 -0.02 -0.15 -0.04 2.98 2.84 3hjhA1 TYR 162 HD2 -0.05 -0.00 -0.43 -0.04 7.15 6.63 3hjhA1 TYR 162 HE2 -0.30 0.08 -0.24 -0.04 6.85 6.35 3hjhA1 ALA 163 H 0.14 0.64 0.24 -0.55 8.40 8.88 3hjhA1 ALA 163 HA -0.08 0.31 0.83 -0.75 4.34 4.64 3hjhA1 ALA 163 HB3 0.03 -0.03 -0.18 -0.04 1.41 1.19 3hjhA1 THR 164 H 0.11 0.27 0.10 -0.55 8.28 8.20 3hjhA1 THR 164 HA 0.06 0.25 1.02 -0.75 4.39 4.97 3hjhA1 THR 164 HB 0.06 0.01 0.01 -0.04 4.32 4.36 3hjhA1 THR 164 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.14 3hjhA1 ARG 165 H 0.03 0.51 0.00 -0.55 8.46 8.44 3hjhA1 ARG 165 HA 0.02 0.14 0.89 -0.75 4.34 4.64 3hjhA1 ARG 165 HB2 -0.02 -0.04 0.14 -0.04 1.90 1.93 3hjhA1 ARG 165 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 3hjhA1 ARG 165 HG2 0.02 0.11 -0.31 -0.04 1.67 1.46 3hjhA1 ARG 165 HG3 0.01 -0.09 -0.40 -0.04 1.67 1.15 3hjhA1 ARG 165 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3hjhA1 ARG 165 HD3 -0.01 0.32 0.04 -0.04 3.22 3.53 3hjhA1 GLY 166 H 0.00 0.22 0.05 -0.55 8.43 8.16 3hjhA1 GLY 166 HA2 -0.01 0.05 0.36 -0.51 4.01 3.89 3hjhA1 GLY 166 HA3 -0.01 0.02 0.43 -0.51 4.01 3.93 3hjhA1 ALA 167 H -0.03 0.18 0.31 -0.55 8.40 8.31 3hjhA1 ALA 167 HA -0.05 0.14 0.82 -0.75 4.34 4.49 3hjhA1 ALA 167 HB3 -0.14 0.01 0.19 -0.04 1.41 1.43 3hjhA1 LEU 168 H 0.01 0.38 -0.10 -0.55 8.37 8.11 3hjhA1 LEU 168 HA 0.12 0.29 1.09 -0.75 4.35 5.10 3hjhA1 LEU 168 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 3hjhA1 LEU 168 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 3hjhA1 LEU 168 HG -0.02 -0.11 -0.05 -0.04 1.64 1.43 3hjhA1 LEU 168 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.78 3hjhA1 LEU 168 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 3hjhA1 LEU 169 H 0.17 0.57 0.29 -0.55 8.37 8.85 3hjhA1 LEU 169 HA 0.09 0.30 0.88 -0.75 4.35 4.87 3hjhA1 LEU 169 HB2 0.15 -0.05 -0.05 -0.04 1.64 1.65 3hjhA1 LEU 169 HB3 0.28 -0.06 0.09 -0.04 1.64 1.92 3hjhA1 LEU 169 HG 0.13 0.19 -0.02 -0.04 1.64 1.90 3hjhA1 LEU 169 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 3hjhA1 LEU 169 HD23 0.07 -0.03 -0.41 -0.04 0.89 0.48 3hjhA1 ASP 170 H 0.06 0.45 0.27 -0.55 8.40 8.63 3hjhA1 ASP 170 HA 0.13 0.30 1.08 -0.75 4.63 5.39 3hjhA1 ASP 170 HB2 0.03 -0.08 0.11 -0.04 2.71 2.73 3hjhA1 ASP 170 HB3 0.17 0.02 -0.03 -0.04 2.70 2.81 3hjhA1 LEU 171 H 0.28 0.64 0.34 -0.55 8.37 9.09 3hjhA1 LEU 171 HA 0.27 0.18 0.61 -0.75 4.35 4.66 3hjhA1 LEU 171 HB2 0.16 0.02 -0.07 -0.04 1.64 1.71 3hjhA1 LEU 171 HB3 0.15 0.04 0.04 -0.04 1.64 1.83 3hjhA1 LEU 171 HG 0.12 -0.03 -0.40 -0.04 1.64 1.30 3hjhA1 LEU 171 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.99 3hjhA1 LEU 171 HD23 -0.04 -0.00 -0.20 -0.04 0.89 0.61 3hjhA1 PHE 172 H 0.38 0.60 0.18 -0.55 8.34 8.94 3hjhA1 PHE 172 HA 0.01 0.15 0.86 -0.75 4.62 4.89 3hjhA1 PHE 172 HB2 -0.00 -0.07 -0.12 -0.04 3.15 2.91 3hjhA1 PHE 172 HB3 0.01 -0.08 0.20 -0.04 3.06 3.15 3hjhA1 PHE 172 HD2 -0.10 0.07 -0.46 -0.04 7.28 6.74 3hjhA1 PHE 172 HE2 -0.22 0.13 -0.35 -0.04 7.38 6.90 3hjhA1 PHE 172 HZ -0.34 0.11 -0.03 -0.04 7.32 7.01 3hjhA1 PRO 173 HA 0.45 0.03 0.39 -0.51 4.44 4.80 3hjhA1 PRO 173 HB2 0.25 0.01 -0.02 -0.04 2.28 2.48 3hjhA1 PRO 173 HB3 0.18 0.07 0.11 -0.04 2.02 2.34 3hjhA1 PRO 173 HG2 0.37 0.04 -0.01 -0.04 2.03 2.39 3hjhA1 PRO 173 HG3 0.23 -0.01 -0.09 -0.04 2.03 2.12 3hjhA1 PRO 173 HD2 0.31 0.31 0.20 -0.04 3.68 4.47 3hjhA1 PRO 173 HD3 0.29 0.21 -0.01 -0.04 3.65 4.09 3hjhA1 MET 174 H 0.22 0.20 0.22 -0.55 8.47 8.57 3hjhA1 MET 174 HA -0.03 -0.04 0.71 -0.75 4.52 4.41 3hjhA1 MET 174 HB2 -0.04 0.21 0.01 -0.04 2.15 2.29 3hjhA1 MET 174 HB3 -0.09 0.03 -0.07 -0.04 2.03 1.85 3hjhA1 MET 174 HG2 -0.28 -0.14 0.07 -0.04 2.63 2.23 3hjhA1 MET 174 HG3 -0.31 0.17 0.03 -0.04 2.56 2.41 3hjhA1 MET 174 HE3 -0.27 0.04 -0.04 -0.04 2.10 1.79 3hjhA1 GLY 175 H -0.09 0.06 0.18 -0.55 8.43 8.03 3hjhA1 GLY 175 HA2 -0.01 0.11 0.32 -0.51 4.01 3.92 3hjhA1 GLY 175 HA3 0.02 0.16 0.59 -0.51 4.01 4.27 3hjhA1 SER 176 H 0.19 0.41 -0.17 -0.55 8.46 8.34 3hjhA1 SER 176 HA 0.16 0.12 0.93 -0.75 4.49 4.94 3hjhA1 SER 176 HB2 0.24 0.04 -0.03 -0.04 3.95 4.16 3hjhA1 SER 176 HB3 0.32 0.16 0.05 -0.04 3.93 4.42 3hjhA1 GLU 177 H 0.14 0.14 0.15 -0.55 8.60 8.48 3hjhA1 GLU 177 HA 0.24 0.07 0.50 -0.75 4.29 4.35 3hjhA1 GLU 177 HB2 0.06 -0.02 0.11 -0.04 2.09 2.20 3hjhA1 GLU 177 HB3 0.07 -0.02 0.05 -0.04 1.99 2.05 3hjhA1 GLU 177 HG2 0.09 0.02 0.03 -0.04 2.34 2.43 3hjhA1 GLU 177 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 3hjhA1 LEU 178 H 0.00 0.05 -0.07 -0.55 8.37 7.81 3hjhA1 LEU 178 HA -0.41 0.19 0.89 -0.75 4.35 4.27 3hjhA1 LEU 178 HB2 -0.48 -0.03 0.02 -0.04 1.64 1.11 3hjhA1 LEU 178 HB3 -0.54 0.14 0.15 -0.04 1.64 1.34 3hjhA1 LEU 178 HG -0.18 -0.01 0.01 -0.04 1.64 1.41 3hjhA1 LEU 178 HD13 -0.10 -0.02 -0.24 -0.04 0.93 0.53 3hjhA1 LEU 178 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 3hjhA1 PRO 179 HA -0.61 0.22 0.91 -0.51 4.44 4.45 3hjhA1 PRO 179 HB2 -1.14 0.01 -0.11 -0.04 2.28 1.00 3hjhA1 PRO 179 HB3 -1.31 -0.02 -0.06 -0.04 2.02 0.59 3hjhA1 PRO 179 HG2 -1.82 0.06 -0.09 -0.04 2.03 0.14 3hjhA1 PRO 179 HG3 -1.29 -0.02 -0.04 -0.04 2.03 0.64 3hjhA1 PRO 179 HD2 -0.84 0.18 0.35 -0.04 3.68 3.33 3hjhA1 PRO 179 HD3 -1.03 0.13 0.25 -0.04 3.65 2.96 3hjhA1 TYR 180 H 0.04 0.71 0.38 -0.55 8.29 8.87 3hjhA1 TYR 180 HA 0.08 0.28 0.91 -0.75 4.56 5.07 3hjhA1 TYR 180 HB2 0.03 0.01 -0.03 -0.04 3.06 3.03 3hjhA1 TYR 180 HB3 0.03 -0.05 -0.13 -0.04 2.98 2.78 3hjhA1 TYR 180 HD2 -0.00 -0.01 -0.32 -0.04 7.15 6.78 3hjhA1 TYR 180 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 3hjhA1 ARG 181 H 0.27 0.62 0.26 -0.55 8.46 9.05 3hjhA1 ARG 181 HA 0.07 0.15 0.89 -0.75 4.34 4.69 3hjhA1 ARG 181 HB2 -0.13 -0.02 -0.11 -0.04 1.90 1.60 3hjhA1 ARG 181 HB3 0.07 0.03 0.08 -0.04 1.80 1.94 3hjhA1 ARG 181 HG2 -0.03 -0.04 -0.31 -0.04 1.67 1.25 3hjhA1 ARG 181 HG3 -0.08 0.01 -0.15 -0.04 1.67 1.40 3hjhA1 ARG 181 HD2 -0.09 -0.02 -0.09 -0.04 3.22 2.97 3hjhA1 ARG 181 HD3 -0.10 -0.02 -0.10 -0.04 3.22 2.97 3hjhA1 LEU 182 H 0.03 0.67 0.28 -0.55 8.37 8.80 3hjhA1 LEU 182 HA -0.12 0.36 1.07 -0.75 4.35 4.91 3hjhA1 LEU 182 HB2 -0.09 -0.09 0.12 -0.04 1.64 1.54 3hjhA1 LEU 182 HB3 -0.45 0.03 0.02 -0.04 1.64 1.19 3hjhA1 LEU 182 HG 0.04 0.07 -0.08 -0.04 1.64 1.63 3hjhA1 LEU 182 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.66 3hjhA1 LEU 182 HD23 0.02 -0.04 -0.35 -0.04 0.89 0.47 3hjhA1 ASP 183 H -0.18 0.37 0.31 -0.55 8.40 8.34 3hjhA1 ASP 183 HA -0.08 0.29 1.12 -0.75 4.63 5.20 3hjhA1 ASP 183 HB2 -0.04 0.02 0.06 -0.04 2.71 2.71 3hjhA1 ASP 183 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.64 3hjhA1 PHE 184 H -0.07 0.42 0.27 -0.55 8.34 8.41 3hjhA1 PHE 184 HA -0.03 0.21 0.99 -0.75 4.62 5.04 3hjhA1 PHE 184 HB2 -0.15 0.13 0.20 -0.04 3.15 3.29 3hjhA1 PHE 184 HB3 -0.09 -0.13 0.02 -0.04 3.06 2.81 3hjhA1 PHE 184 HD2 -0.05 0.20 -0.18 -0.04 7.28 7.21 3hjhA1 PHE 184 HE2 -0.04 0.03 -0.32 -0.04 7.38 7.01 3hjhA1 PHE 184 HZ -0.05 0.04 -0.24 -0.04 7.32 7.03 3hjhA1 PHE 185 H 0.19 0.50 0.27 -0.55 8.34 8.74 3hjhA1 PHE 185 HA 0.06 0.07 0.64 -0.75 4.62 4.64 3hjhA1 PHE 185 HB2 0.01 0.02 0.15 -0.04 3.15 3.30 3hjhA1 PHE 185 HB3 0.02 0.02 0.07 -0.04 3.06 3.14 3hjhA1 PHE 185 HD2 0.01 -0.05 -0.05 -0.04 7.28 7.15 3hjhA1 PHE 185 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 3hjhA1 PHE 185 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 3hjhA1 ASP 186 H 0.11 0.14 0.09 -0.55 8.40 8.19 3hjhA1 ASP 186 HA 0.07 0.02 0.31 -0.75 4.63 4.27 3hjhA1 ASP 186 HB2 0.11 -0.04 -0.22 -0.04 2.71 2.52 3hjhA1 ASP 186 HB3 0.08 0.15 0.17 -0.04 2.70 3.05 3hjhA1 ASP 187 H 0.07 0.00 -0.07 -0.55 8.40 7.85 3hjhA1 ASP 187 HA 0.06 -0.08 0.20 -0.75 4.63 4.06 3hjhA1 ASP 187 HB2 0.02 0.20 -0.14 -0.04 2.71 2.75 3hjhA1 ASP 187 HB3 0.01 -0.01 0.04 -0.04 2.70 2.71 3hjhA1 GLU 188 H 0.13 0.20 -0.58 -0.55 8.60 7.81 3hjhA1 GLU 188 HA 0.11 -0.06 0.44 -0.75 4.29 4.02 3hjhA1 GLU 188 HB2 0.04 0.07 -0.42 -0.04 2.09 1.74 3hjhA1 GLU 188 HB3 0.05 0.02 -0.17 -0.04 1.99 1.85 3hjhA1 GLU 188 HG2 0.08 0.14 -0.03 -0.04 2.34 2.49 3hjhA1 GLU 188 HG3 0.05 -0.08 -0.38 -0.04 2.34 1.89 3hjhA1 ILE 189 H 0.02 0.54 0.20 -0.55 8.25 8.46 3hjhA1 ILE 189 HA -0.42 0.10 0.62 -0.75 4.18 3.73 3hjhA1 ILE 189 HB -0.08 0.07 0.26 -0.04 1.89 2.10 3hjhA1 ILE 189 HG12 -0.43 -0.01 -0.09 -0.04 1.49 0.92 3hjhA1 ILE 189 HG13 0.03 -0.01 0.02 -0.04 1.21 1.22 3hjhA1 ILE 189 HG23 -0.21 -0.01 -0.23 -0.04 0.93 0.43 3hjhA1 ILE 189 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.70 3hjhA1 ASP 190 H -0.10 0.34 0.51 -0.55 8.40 8.60 3hjhA1 ASP 190 HA 0.03 0.04 0.54 -0.75 4.63 4.49 3hjhA1 ASP 190 HB2 0.32 -0.09 0.05 -0.04 2.71 2.95 3hjhA1 ASP 190 HB3 0.14 -0.01 -0.08 -0.04 2.70 2.70 3hjhA1 SER 191 H -0.12 0.29 0.14 -0.55 8.46 8.22 3hjhA1 SER 191 HA -0.05 0.12 0.46 -0.75 4.49 4.27 3hjhA1 SER 191 HB2 -0.01 0.04 0.09 -0.04 3.95 4.02 3hjhA1 SER 191 HB3 -0.01 0.15 -0.05 -0.04 3.93 3.98 3hjhA1 LEU 192 H -0.03 0.32 0.21 -0.55 8.37 8.32 3hjhA1 LEU 192 HA -0.02 0.23 0.75 -0.75 4.35 4.55 3hjhA1 LEU 192 HB2 -0.07 0.14 -0.01 -0.04 1.64 1.66 3hjhA1 LEU 192 HB3 -0.10 -0.01 -0.15 -0.04 1.64 1.34 3hjhA1 LEU 192 HG -0.12 0.05 -0.30 -0.04 1.64 1.23 3hjhA1 LEU 192 HD13 -0.08 0.00 -0.35 -0.04 0.93 0.46 3hjhA1 LEU 192 HD23 -0.14 -0.01 -0.26 -0.04 0.89 0.43 3hjhA1 ARG 193 H 0.12 0.39 0.21 -0.55 8.46 8.63 3hjhA1 ARG 193 HA 0.10 0.16 1.06 -0.75 4.34 4.91 3hjhA1 ARG 193 HB2 0.07 -0.07 0.02 -0.04 1.90 1.88 3hjhA1 ARG 193 HB3 0.07 0.20 -0.09 -0.04 1.80 1.94 3hjhA1 ARG 193 HG2 0.04 0.01 -0.15 -0.04 1.67 1.52 3hjhA1 ARG 193 HG3 0.03 -0.12 -0.45 -0.04 1.67 1.09 3hjhA1 ARG 193 HD2 0.03 -0.05 -0.09 -0.04 3.22 3.07 3hjhA1 ARG 193 HD3 0.02 0.08 -0.08 -0.04 3.22 3.20 3hjhA1 VAL 194 H 0.13 0.38 0.17 -0.55 8.24 8.38 3hjhA1 VAL 194 HA -0.23 0.28 0.68 -0.75 4.13 4.11 3hjhA1 VAL 194 HB -0.01 -0.14 0.09 -0.04 2.12 2.01 3hjhA1 VAL 194 HG13 -0.23 0.01 -0.01 -0.04 0.97 0.70 3hjhA1 VAL 194 HG23 0.04 0.01 0.02 -0.04 0.95 0.99 3hjhA1 PHE 195 H -0.39 0.51 0.18 -0.55 8.34 8.09 3hjhA1 PHE 195 HA -0.08 0.13 0.34 -0.75 4.62 4.26 3hjhA1 PHE 195 HB2 -0.06 0.03 -0.37 -0.04 3.15 2.71 3hjhA1 PHE 195 HB3 -0.06 0.03 -0.26 -0.04 3.06 2.73 3hjhA1 PHE 195 HD2 -0.08 0.00 -0.55 -0.04 7.28 6.62 3hjhA1 PHE 195 HE2 -0.07 0.10 -0.24 -0.04 7.38 7.13 3hjhA1 PHE 195 HZ -0.06 -0.05 -0.20 -0.04 7.32 6.98 3hjhA1 ASP 196 H 0.16 0.47 0.06 -0.55 8.40 8.55 3hjhA1 ASP 196 HA -0.17 0.17 0.79 -0.75 4.63 4.66 3hjhA1 ASP 196 HB2 -0.03 0.10 0.01 -0.04 2.71 2.75 3hjhA1 ASP 196 HB3 0.03 -0.04 0.17 -0.04 2.70 2.82 3hjhA1 VAL 197 H -0.19 0.25 0.15 -0.55 8.24 7.89 3hjhA1 VAL 197 HA 0.15 0.13 0.26 -0.75 4.13 3.93 3hjhA1 VAL 197 HB 0.05 0.08 0.10 -0.04 2.12 2.31 3hjhA1 VAL 197 HG13 -0.18 0.05 -0.06 -0.04 0.97 0.75 3hjhA1 VAL 197 HG23 -0.00 0.00 0.04 -0.04 0.95 0.95 3hjhA1 ASP 198 H 0.01 0.01 -0.21 -0.55 8.40 7.65 3hjhA1 ASP 198 HA 0.03 0.16 0.42 -0.75 4.63 4.48 3hjhA1 ASP 198 HB2 0.01 -0.07 0.08 -0.04 2.71 2.68 3hjhA1 ASP 198 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 3hjhA1 SER 199 H 0.03 -0.00 -0.09 -0.55 8.46 7.86 3hjhA1 SER 199 HA 0.02 0.21 0.72 -0.75 4.49 4.69 3hjhA1 SER 199 HB2 0.02 0.04 0.08 -0.04 3.95 4.04 3hjhA1 SER 199 HB3 0.01 -0.01 0.02 -0.04 3.93 3.92 3hjhA1 GLN 200 H 0.09 0.25 -0.22 -0.55 8.47 8.05 3hjhA1 GLN 200 HA 0.19 0.07 0.18 -0.75 4.36 4.05 3hjhA1 GLN 200 HB2 0.00 0.14 -0.09 -0.04 2.15 2.16 3hjhA1 GLN 200 HB3 -0.06 -0.07 0.15 -0.04 2.02 1.99 3hjhA1 GLN 200 HG2 0.06 0.13 -0.26 -0.04 2.40 2.29 3hjhA1 GLN 200 HG3 0.02 -0.04 -0.12 -0.04 2.39 2.20 3hjhA1 GLN 200 HE21 0.29 0.18 0.03 -0.04 6.97 7.43 3hjhA1 GLN 200 HE22 0.15 0.51 0.13 -0.04 7.69 8.45 3hjhA1 ARG 201 H 0.08 0.01 -0.21 -0.55 8.46 7.79 3hjhA1 ARG 201 HA 0.00 0.17 0.72 -0.75 4.34 4.48 3hjhA1 ARG 201 HB2 0.03 -0.11 -0.02 -0.04 1.90 1.75 3hjhA1 ARG 201 HB3 0.02 0.10 -0.05 -0.04 1.80 1.82 3hjhA1 ARG 201 HG2 0.00 0.06 -0.13 -0.04 1.67 1.56 3hjhA1 ARG 201 HG3 0.01 0.11 -0.14 -0.04 1.67 1.61 3hjhA1 ARG 201 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3hjhA1 ARG 201 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 3hjhA1 THR 202 H 0.01 0.12 0.14 -0.55 8.28 8.00 3hjhA1 THR 202 HA 0.09 0.09 0.49 -0.75 4.39 4.30 3hjhA1 THR 202 HB 0.01 -0.07 0.15 -0.04 4.32 4.37 3hjhA1 THR 202 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 3hjhA1 LEU 203 H 0.06 0.74 0.20 -0.55 8.37 8.83 3hjhA1 LEU 203 HA 0.02 0.14 0.74 -0.75 4.35 4.49 3hjhA1 LEU 203 HB2 0.00 0.05 -0.00 -0.04 1.64 1.65 3hjhA1 LEU 203 HB3 0.00 -0.12 0.16 -0.04 1.64 1.65 3hjhA1 LEU 203 HG 0.02 0.09 -0.36 -0.04 1.64 1.35 3hjhA1 LEU 203 HD13 -0.05 -0.03 -0.27 -0.04 0.93 0.54 3hjhA1 LEU 203 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3hjhA1 GLU 204 H 0.01 0.06 0.12 -0.55 8.60 8.24 3hjhA1 GLU 204 HA 0.02 0.03 0.37 -0.75 4.29 3.96 3hjhA1 GLU 204 HB2 0.03 0.14 -0.04 -0.04 2.09 2.18 3hjhA1 GLU 204 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 3hjhA1 GLU 204 HG2 0.01 -0.03 0.12 -0.04 2.34 2.40 3hjhA1 GLU 204 HG3 0.03 -0.08 0.09 -0.04 2.34 2.33 3hjhA1 GLU 205 H 0.02 0.08 0.22 -0.55 8.60 8.38 3hjhA1 GLU 205 HA 0.04 0.21 0.96 -0.75 4.29 4.74 3hjhA1 GLU 205 HB2 0.01 -0.03 0.16 -0.04 2.09 2.20 3hjhA1 GLU 205 HB3 0.01 -0.05 0.13 -0.04 1.99 2.04 3hjhA1 GLU 205 HG2 0.00 0.11 0.03 -0.04 2.34 2.44 3hjhA1 GLU 205 HG3 0.01 0.05 0.14 -0.04 2.34 2.50 3hjhA1 VAL 206 H 0.03 0.66 0.35 -0.55 8.24 8.72 3hjhA1 VAL 206 HA 0.01 0.15 0.91 -0.75 4.13 4.45 3hjhA1 VAL 206 HB 0.08 -0.01 -0.11 -0.04 2.12 2.04 3hjhA1 VAL 206 HG13 -0.14 0.01 -0.33 -0.04 0.97 0.47 3hjhA1 VAL 206 HG23 -0.02 -0.04 0.08 -0.04 0.95 0.93 3hjhA1 GLU 207 H -0.02 0.14 0.19 -0.55 8.60 8.36 3hjhA1 GLU 207 HA -0.03 0.09 0.51 -0.75 4.29 4.11 3hjhA1 GLU 207 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 3hjhA1 GLU 207 HB3 -0.02 0.00 0.19 -0.04 1.99 2.12 3hjhA1 GLU 207 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 3hjhA1 GLU 207 HG3 -0.02 0.02 -0.27 -0.04 2.34 2.03 3hjhA1 ALA 208 H -0.07 0.18 0.11 -0.55 8.40 8.07 3hjhA1 ALA 208 HA -0.09 0.18 0.75 -0.75 4.34 4.42 3hjhA1 ALA 208 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27 3hjhA1 ILE 209 H -0.13 0.48 0.28 -0.55 8.25 8.33 3hjhA1 ILE 209 HA -0.16 0.15 0.76 -0.75 4.18 4.18 3hjhA1 ILE 209 HB -0.28 0.11 -0.02 -0.04 1.89 1.66 3hjhA1 ILE 209 HG12 -0.20 -0.03 -0.06 -0.04 1.49 1.16 3hjhA1 ILE 209 HG13 -0.13 0.01 -0.25 -0.04 1.21 0.81 3hjhA1 ILE 209 HG23 -1.00 -0.02 -0.28 -0.04 0.93 -0.41 3hjhA1 ILE 209 HD13 -0.15 -0.00 -0.19 -0.04 0.88 0.49 3hjhA1 ASN 210 H -0.03 0.22 0.16 -0.55 8.53 8.32 3hjhA1 ASN 210 HA -0.03 0.30 1.01 -0.75 4.76 5.28 3hjhA1 ASN 210 HB2 0.03 -0.03 -0.01 -0.04 2.88 2.83 3hjhA1 ASN 210 HB3 0.03 -0.06 0.06 -0.04 2.79 2.78 3hjhA1 ASN 210 HD21 -0.14 0.04 -0.24 -0.04 7.03 6.65 3hjhA1 ASN 210 HD22 0.05 -0.06 -0.15 -0.04 7.74 7.54 3hjhA1 LEU 211 H -0.05 0.78 0.35 -0.55 8.37 8.91 3hjhA1 LEU 211 HA 0.05 0.16 0.94 -0.75 4.35 4.75 3hjhA1 LEU 211 HB2 -0.07 0.02 -0.05 -0.04 1.64 1.50 3hjhA1 LEU 211 HB3 0.05 -0.00 0.07 -0.04 1.64 1.72 3hjhA1 LEU 211 HG -0.09 0.02 -0.15 -0.04 1.64 1.38 3hjhA1 LEU 211 HD13 -0.26 -0.02 -0.15 -0.04 0.93 0.47 3hjhA1 LEU 211 HD23 0.01 -0.06 -0.46 -0.04 0.89 0.33 3hjhA1 LEU 212 H 0.04 0.30 0.19 -0.55 8.37 8.36 3hjhA1 LEU 212 HA -0.17 0.19 0.79 -0.75 4.35 4.40 3hjhA1 LEU 212 HB2 -0.07 0.00 -0.08 -0.04 1.64 1.46 3hjhA1 LEU 212 HB3 -0.15 0.05 0.03 -0.04 1.64 1.53 3hjhA1 LEU 212 HG -0.19 -0.07 -0.28 -0.04 1.64 1.05 3hjhA1 LEU 212 HD13 -0.10 -0.01 -0.24 -0.04 0.93 0.54 3hjhA1 LEU 212 HD23 -0.85 0.01 -0.08 -0.04 0.89 -0.06 3hjhA1 PRO 213 HA 0.11 0.11 0.52 -0.51 4.44 4.68 3hjhA1 PRO 213 HB2 -0.03 0.03 0.07 -0.04 2.28 2.31 3hjhA1 PRO 213 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 3hjhA1 PRO 213 HG2 -0.20 0.05 0.03 -0.04 2.03 1.86 3hjhA1 PRO 213 HG3 -0.76 0.07 0.04 -0.04 2.03 1.34 3hjhA1 PRO 213 HD2 -0.21 0.02 0.17 -0.04 3.68 3.62 3hjhA1 PRO 213 HD3 -0.21 0.22 -0.05 -0.04 3.65 3.58 3hjhA1 ALA 214 H -0.07 0.70 0.34 -0.55 8.40 8.82 3hjhA1 ALA 214 HA -0.52 -0.03 0.40 -0.75 4.34 3.44 3hjhA1 ALA 214 HB3 -0.57 -0.02 -0.03 -0.04 1.41 0.75 3hjhA1 HIS 215 H -0.14 0.21 -0.19 -0.55 8.41 7.74 3hjhA1 HIS 215 HA -0.30 0.11 0.61 -0.75 4.63 4.30 3hjhA1 HIS 215 HB2 -1.11 0.23 -0.02 -0.04 3.26 2.32 3hjhA1 HIS 215 HB3 -1.48 -0.12 0.08 -0.04 3.20 1.63 3hjhA1 HIS 215 HD2 -0.28 -0.01 -0.14 -0.04 6.97 6.49 3hjhA1 HIS 215 HE1 -0.10 -0.07 -0.03 -0.04 7.75 7.51 3hjhA1 GLU 216 H -0.13 0.12 0.04 -0.55 8.60 8.09 3hjhA1 GLU 216 HA 0.34 0.19 0.59 -0.75 4.29 4.64 3hjhA1 GLU 216 HB2 0.35 -0.02 0.10 -0.04 2.09 2.49 3hjhA1 GLU 216 HB3 0.29 -0.01 0.20 -0.04 1.99 2.42 3hjhA1 GLU 216 HG2 0.20 0.05 -0.05 -0.04 2.34 2.50 3hjhA1 GLU 216 HG3 0.15 -0.03 -0.11 -0.04 2.34 2.30 3hjhA1 PHE 217 H -0.47 0.19 -0.70 -0.55 8.34 6.80 3hjhA1 PHE 217 HA -0.68 0.13 0.39 -0.75 4.62 3.71 3hjhA1 PHE 217 HB2 -0.59 0.14 0.02 -0.04 3.15 2.68 3hjhA1 PHE 217 HB3 -0.03 0.10 -0.02 -0.04 3.06 3.07 3hjhA1 PHE 217 HD2 -0.64 0.15 -0.37 -0.04 7.28 6.38 3hjhA1 PHE 217 HE2 -0.51 -0.03 -0.13 -0.04 7.38 6.67 3hjhA1 PHE 217 HZ -0.42 -0.04 -0.14 -0.04 7.32 6.68 3hjhA1 PRO 218 HA -0.07 0.08 0.58 -0.51 4.44 4.52 3hjhA1 PRO 218 HB2 0.01 -0.13 0.07 -0.04 2.28 2.19 3hjhA1 PRO 218 HB3 -0.06 0.05 0.12 -0.04 2.02 2.08 3hjhA1 PRO 218 HG2 -0.18 0.14 0.16 -0.04 2.03 2.12 3hjhA1 PRO 218 HG3 -0.28 0.02 0.11 -0.04 2.03 1.84 3hjhA1 PRO 218 HD2 -0.92 0.14 0.15 -0.04 3.68 3.02 3hjhA1 PRO 218 HD3 -1.36 0.10 0.09 -0.04 3.65 2.45 3hjhA1 THR 219 H -0.01 0.17 0.17 -0.55 8.28 8.06 3hjhA1 THR 219 HA 0.09 0.21 0.68 -0.75 4.39 4.61 3hjhA1 THR 219 HB -0.02 0.01 0.12 -0.04 4.32 4.39 3hjhA1 THR 219 HG23 -0.25 0.03 -0.28 -0.04 1.22 0.68 3hjhA1 ASP 220 H 0.07 -0.01 0.12 -0.55 8.40 8.04 3hjhA1 ASP 220 HA 0.06 0.21 0.63 -0.75 4.63 4.78 3hjhA1 ASP 220 HB2 0.08 -0.11 0.25 -0.04 2.71 2.88 3hjhA1 ASP 220 HB3 0.11 0.29 0.26 -0.04 2.70 3.32 3hjhA1 LYS 221 H 0.05 0.16 0.18 -0.55 8.42 8.25 3hjhA1 LYS 221 HA 0.02 0.18 0.36 -0.75 4.32 4.13 3hjhA1 LYS 221 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 3hjhA1 LYS 221 HB3 0.03 -0.06 0.17 -0.04 1.79 1.89 3hjhA1 LYS 221 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.29 3hjhA1 LYS 221 HG3 0.01 0.07 0.05 -0.04 1.46 1.55 3hjhA1 LYS 221 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 3hjhA1 LYS 221 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 3hjhA1 LYS 221 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 3hjhA1 LYS 221 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 3hjhA1 ALA 222 H 0.06 0.08 -0.10 -0.55 8.40 7.89 3hjhA1 ALA 222 HA 0.05 0.08 0.38 -0.75 4.34 4.09 3hjhA1 ALA 222 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3hjhA1 ALA 223 H 0.09 0.06 -0.36 -0.55 8.40 7.64 3hjhA1 ALA 223 HA 0.09 0.10 0.50 -0.75 4.34 4.28 3hjhA1 ALA 223 HB3 0.14 0.05 -0.10 -0.04 1.41 1.46 3hjhA1 ILE 224 H 0.07 0.46 -0.26 -0.55 8.25 7.97 3hjhA1 ILE 224 HA 0.00 0.10 0.52 -0.75 4.18 4.04 3hjhA1 ILE 224 HB -0.00 0.05 0.12 -0.04 1.89 2.01 3hjhA1 ILE 224 HG12 0.03 0.17 -0.21 -0.04 1.49 1.44 3hjhA1 ILE 224 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.15 3hjhA1 ILE 224 HG23 -0.11 -0.00 -0.14 -0.04 0.93 0.64 3hjhA1 ILE 224 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.76 3hjhA1 GLU 225 H 0.03 0.50 -0.07 -0.55 8.60 8.51 3hjhA1 GLU 225 HA 0.01 0.02 0.48 -0.75 4.29 4.05 3hjhA1 GLU 225 HB2 0.04 0.12 0.16 -0.04 2.09 2.36 3hjhA1 GLU 225 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 3hjhA1 GLU 225 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 3hjhA1 GLU 225 HG3 0.01 0.19 0.07 -0.04 2.34 2.57 3hjhA1 LEU 226 H 0.05 0.39 -0.28 -0.55 8.37 7.99 3hjhA1 LEU 226 HA 0.04 -0.02 0.42 -0.75 4.35 4.04 3hjhA1 LEU 226 HB2 0.05 -0.04 0.07 -0.04 1.64 1.69 3hjhA1 LEU 226 HB3 0.06 0.16 0.11 -0.04 1.64 1.93 3hjhA1 LEU 226 HG 0.03 0.16 -0.35 -0.04 1.64 1.43 3hjhA1 LEU 226 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.87 3hjhA1 LEU 226 HD23 0.06 0.01 -0.43 -0.04 0.89 0.50 3hjhA1 PHE 227 H 0.09 0.51 -0.20 -0.55 8.34 8.19 3hjhA1 PHE 227 HA -0.16 0.32 0.40 -0.75 4.62 4.42 3hjhA1 PHE 227 HB2 -0.64 0.11 0.06 -0.04 3.15 2.64 3hjhA1 PHE 227 HB3 -0.29 0.05 0.13 -0.04 3.06 2.90 3hjhA1 PHE 227 HD2 -1.06 0.02 -0.36 -0.04 7.28 5.85 3hjhA1 PHE 227 HE2 -0.33 -0.01 -0.11 -0.04 7.38 6.90 3hjhA1 PHE 227 HZ -0.17 -0.04 -0.08 -0.04 7.32 7.00 3hjhA1 ARG 228 H 0.10 0.60 -0.21 -0.55 8.46 8.40 3hjhA1 ARG 228 HA 0.17 0.00 0.44 -0.75 4.34 4.20 3hjhA1 ARG 228 HB2 0.03 0.09 0.14 -0.04 1.90 2.13 3hjhA1 ARG 228 HB3 0.13 -0.08 -0.03 -0.04 1.80 1.78 3hjhA1 ARG 228 HG2 -0.83 -0.06 0.02 -0.04 1.67 0.76 3hjhA1 ARG 228 HG3 -0.20 0.09 0.03 -0.04 1.67 1.55 3hjhA1 ARG 228 HD2 -0.25 -0.02 -0.02 -0.04 3.22 2.89 3hjhA1 ARG 228 HD3 -0.09 0.03 -0.17 -0.04 3.22 2.95 3hjhA1 SER 229 H 0.07 0.52 -0.19 -0.55 8.46 8.32 3hjhA1 SER 229 HA 0.10 -0.03 0.43 -0.75 4.49 4.24 3hjhA1 SER 229 HB2 0.05 -0.03 0.12 -0.04 3.95 4.05 3hjhA1 SER 229 HB3 0.04 0.15 0.19 -0.04 3.93 4.27 3hjhA1 GLN 230 H 0.00 0.72 -0.06 -0.55 8.47 8.59 3hjhA1 GLN 230 HA -0.03 -0.02 0.46 -0.75 4.36 4.02 3hjhA1 GLN 230 HB2 -0.11 0.17 0.14 -0.04 2.15 2.31 3hjhA1 GLN 230 HB3 -0.07 -0.06 0.04 -0.04 2.02 1.89 3hjhA1 GLN 230 HG2 -0.01 -0.13 -0.02 -0.04 2.40 2.20 3hjhA1 GLN 230 HG3 -0.00 0.17 0.05 -0.04 2.39 2.57 3hjhA1 GLN 230 HE21 0.07 0.57 -0.15 -0.04 6.97 7.41 3hjhA1 GLN 230 HE22 -0.01 0.33 -0.10 -0.04 7.69 7.86 3hjhA1 TRP 231 H 0.06 0.63 -0.21 -0.55 7.97 7.90 3hjhA1 TRP 231 HA -0.08 -0.00 0.45 -0.75 4.62 4.22 3hjhA1 TRP 231 HB2 -0.40 0.07 0.10 -0.04 3.23 2.96 3hjhA1 TRP 231 HB3 0.16 0.08 0.15 -0.04 3.23 3.58 3hjhA1 TRP 231 HD1 0.03 0.04 -0.47 -0.04 7.22 6.78 3hjhA1 TRP 231 HE1 0.12 0.41 -0.13 -0.04 10.20 10.56 3hjhA1 TRP 231 HE3 -0.32 0.06 -0.03 -0.04 7.59 7.26 3hjhA1 TRP 231 HZ2 0.13 0.03 0.05 -0.04 7.44 7.61 3hjhA1 TRP 231 HZ3 -1.17 0.02 -0.02 -0.04 7.13 5.91 3hjhA1 TRP 231 HH2 -0.52 0.06 0.05 -0.04 7.19 6.74 3hjhA1 ARG 232 H 0.23 0.45 -0.25 -0.55 8.46 8.33 3hjhA1 ARG 232 HA 0.15 0.17 0.48 -0.75 4.34 4.38 3hjhA1 ARG 232 HB2 0.09 0.11 0.15 -0.04 1.90 2.22 3hjhA1 ARG 232 HB3 0.05 -0.09 0.04 -0.04 1.80 1.75 3hjhA1 ARG 232 HG2 0.02 -0.07 0.01 -0.04 1.67 1.59 3hjhA1 ARG 232 HG3 0.26 0.24 0.07 -0.04 1.67 2.21 3hjhA1 ARG 232 HD2 0.06 -0.03 -0.00 -0.04 3.22 3.20 3hjhA1 ARG 232 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 3hjhA1 ASP 233 H -0.01 0.42 -0.15 -0.55 8.40 8.11 3hjhA1 ASP 233 HA -0.05 -0.02 0.47 -0.75 4.63 4.27 3hjhA1 ASP 233 HB2 -0.08 0.15 0.08 -0.04 2.71 2.82 3hjhA1 ASP 233 HB3 -0.07 -0.09 0.08 -0.04 2.70 2.58 3hjhA1 THR 234 H -0.25 0.24 -0.70 -0.55 8.28 7.02 3hjhA1 THR 234 HA -0.36 0.08 0.83 -0.75 4.39 4.18 3hjhA1 THR 234 HB -0.89 0.11 0.12 -0.04 4.32 3.62 3hjhA1 THR 234 HG23 -1.40 -0.05 -0.13 -0.04 1.22 -0.40 3hjhA1 PHE 235 H -0.38 0.71 0.25 -0.55 8.34 8.37 3hjhA1 PHE 235 HA -0.18 0.09 0.91 -0.75 4.62 4.69 3hjhA1 PHE 235 HB2 -1.29 0.07 -0.02 -0.04 3.15 1.87 3hjhA1 PHE 235 HB3 -0.24 -0.04 0.10 -0.04 3.06 2.84 3hjhA1 PHE 235 HD2 -1.47 -0.02 -0.02 -0.04 7.28 5.73 3hjhA1 PHE 235 HE2 -0.17 0.01 -0.16 -0.04 7.38 7.02 3hjhA1 PHE 235 HZ 0.04 -0.09 -0.69 -0.04 7.32 6.54 3hjhA1 GLU 236 H 0.19 0.06 0.14 -0.55 8.60 8.44 3hjhA1 GLU 236 HA 0.09 0.13 0.70 -0.75 4.29 4.45 3hjhA1 GLU 236 HB2 0.16 0.00 0.05 -0.04 2.09 2.25 3hjhA1 GLU 236 HB3 0.09 -0.02 -0.01 -0.04 1.99 2.00 3hjhA1 GLU 236 HG2 0.05 0.02 0.03 -0.04 2.34 2.39 3hjhA1 GLU 236 HG3 0.07 0.02 0.03 -0.04 2.34 2.42 3hjhA1 VAL 237 H -0.01 0.18 0.14 -0.55 8.24 8.00 3hjhA1 VAL 237 HA -0.40 0.14 0.86 -0.75 4.13 3.97 3hjhA1 VAL 237 HB -0.31 -0.04 0.11 -0.04 2.12 1.84 3hjhA1 VAL 237 HG13 -0.59 -0.02 -0.18 -0.04 0.97 0.13 3hjhA1 VAL 237 HG23 -0.64 0.03 -0.16 -0.04 0.95 0.14 3hjhA1 LYS 238 H -0.76 0.18 0.12 -0.55 8.42 7.41 3hjhA1 LYS 238 HA -0.04 0.16 0.85 -0.75 4.32 4.54 3hjhA1 LYS 238 HB2 0.24 -0.02 0.02 -0.04 1.87 2.08 3hjhA1 LYS 238 HB3 0.07 -0.09 0.13 -0.04 1.79 1.86 3hjhA1 LYS 238 HG2 0.29 0.03 -0.08 -0.04 1.46 1.66 3hjhA1 LYS 238 HG3 0.24 0.07 -0.06 -0.04 1.46 1.67 3hjhA1 LYS 238 HD2 0.06 -0.06 0.01 -0.04 1.69 1.66 3hjhA1 LYS 238 HD3 0.08 0.02 -0.13 -0.04 1.68 1.61 3hjhA1 LYS 238 HE2 0.10 0.09 -0.02 -0.04 2.99 3.13 3hjhA1 LYS 238 HE3 0.08 -0.05 -0.02 -0.04 2.99 2.95 3hjhA1 ARG 239 H -0.01 0.11 0.14 -0.55 8.46 8.15 3hjhA1 ARG 239 HA -0.04 0.16 0.38 -0.75 4.34 4.08 3hjhA1 ARG 239 HB2 -0.01 0.03 0.07 -0.04 1.90 1.94 3hjhA1 ARG 239 HB3 -0.02 0.02 0.09 -0.04 1.80 1.85 3hjhA1 ARG 239 HG2 -0.00 -0.04 0.09 -0.04 1.67 1.68 3hjhA1 ARG 239 HG3 0.00 0.01 -0.16 -0.04 1.67 1.48 3hjhA1 ARG 239 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 3hjhA1 ARG 239 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 3hjhA1 ASP 240 H 0.03 -0.04 -0.20 -0.55 8.40 7.64 3hjhA1 ASP 240 HA 0.01 0.09 0.24 -0.75 4.63 4.22 3hjhA1 ASP 240 HB2 0.06 -0.02 0.01 -0.04 2.71 2.72 3hjhA1 ASP 240 HB3 0.02 0.00 0.03 -0.04 2.70 2.71 3hjhA1 PRO 241 HA -0.01 0.16 0.39 -0.51 4.44 4.47 3hjhA1 PRO 241 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.26 3hjhA1 PRO 241 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 3hjhA1 PRO 241 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.04 3hjhA1 PRO 241 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 3hjhA1 PRO 241 HD2 0.01 0.01 0.20 -0.04 3.68 3.86 3hjhA1 PRO 241 HD3 0.00 0.18 0.18 -0.04 3.65 3.98 3hjhA1 GLU 242 H 0.01 -0.00 -0.40 -0.55 8.60 7.66 3hjhA1 GLU 242 HA -0.02 0.20 0.60 -0.75 4.29 4.31 3hjhA1 GLU 242 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3hjhA1 GLU 242 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 3hjhA1 GLU 242 HG2 0.00 -0.06 -0.11 -0.04 2.34 2.13 3hjhA1 GLU 242 HG3 -0.02 0.03 -0.18 -0.04 2.34 2.12 3hjhA1 HIS 243 H 0.07 0.42 -0.31 -0.55 8.41 8.04 3hjhA1 HIS 243 HA -0.08 0.14 0.69 -0.75 4.63 4.62 3hjhA1 HIS 243 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.25 3hjhA1 HIS 243 HB3 -0.08 -0.06 0.06 -0.04 3.20 3.08 3hjhA1 HIS 243 HD2 -0.39 -0.58 0.00 -0.04 6.97 5.96 3hjhA1 HIS 243 HE1 0.19 0.12 0.02 -0.04 7.75 8.04 3hjhA1 ILE 244 H -0.39 0.55 0.32 -0.55 8.25 8.18 3hjhA1 ILE 244 HA -0.32 0.05 0.28 -0.75 4.18 3.44 3hjhA1 ILE 244 HB -0.88 0.01 0.19 -0.04 1.89 1.17 3hjhA1 ILE 244 HG12 -0.38 0.23 0.21 -0.04 1.49 1.51 3hjhA1 ILE 244 HG13 -1.19 0.04 0.06 -0.04 1.21 0.08 3hjhA1 ILE 244 HG23 -0.76 0.00 -0.12 -0.04 0.93 0.01 3hjhA1 ILE 244 HD13 -0.30 -0.01 -0.04 -0.04 0.88 0.49 3hjhA1 TYR 245 H -0.36 0.13 -0.08 -0.55 8.29 7.43 3hjhA1 TYR 245 HA -0.60 0.09 0.38 -0.75 4.56 3.68 3hjhA1 TYR 245 HB2 -1.59 0.09 0.07 -0.04 3.06 1.59 3hjhA1 TYR 245 HB3 -0.65 -0.06 0.04 -0.04 2.98 2.28 3hjhA1 TYR 245 HD2 -0.40 0.03 -0.19 -0.04 7.15 6.56 3hjhA1 TYR 245 HE2 -0.03 0.06 -0.02 -0.04 6.85 6.82 3hjhA1 GLN 246 H -0.05 0.12 -0.33 -0.55 8.47 7.66 3hjhA1 GLN 246 HA -0.07 0.01 0.40 -0.75 4.36 3.95 3hjhA1 GLN 246 HB2 -0.03 0.20 0.06 -0.04 2.15 2.34 3hjhA1 GLN 246 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.89 3hjhA1 GLN 246 HG2 -0.04 -0.11 -0.01 -0.04 2.40 2.20 3hjhA1 GLN 246 HG3 -0.00 0.18 -0.24 -0.04 2.39 2.29 3hjhA1 GLN 246 HE21 -0.02 -0.10 -0.08 -0.04 6.97 6.73 3hjhA1 GLN 246 HE22 -0.09 0.38 0.01 -0.04 7.69 7.95 3hjhA1 GLN 247 H -0.15 0.47 -0.16 -0.55 8.47 8.09 3hjhA1 GLN 247 HA -0.11 -0.02 0.33 -0.75 4.36 3.81 3hjhA1 GLN 247 HB2 -0.19 0.09 0.13 -0.04 2.15 2.14 3hjhA1 GLN 247 HB3 -0.11 -0.05 -0.08 -0.04 2.02 1.73 3hjhA1 GLN 247 HG2 -0.07 0.03 0.03 -0.04 2.40 2.35 3hjhA1 GLN 247 HG3 -0.10 0.23 -0.16 -0.04 2.39 2.32 3hjhA1 GLN 247 HE21 -0.04 -0.10 -0.03 -0.04 6.97 6.76 3hjhA1 GLN 247 HE22 -0.07 0.16 -0.23 -0.04 7.69 7.51 3hjhA1 VAL 248 H -0.32 0.57 0.03 -0.55 8.24 7.97 3hjhA1 VAL 248 HA -0.23 0.20 0.45 -0.75 4.13 3.80 3hjhA1 VAL 248 HB -0.63 0.04 0.07 -0.04 2.12 1.56 3hjhA1 VAL 248 HG13 -0.70 -0.02 -0.10 -0.04 0.97 0.12 3hjhA1 VAL 248 HG23 -0.58 0.02 0.06 -0.04 0.95 0.41 3hjhA1 SER 249 H -0.34 0.43 -0.34 -0.55 8.46 7.67 3hjhA1 SER 249 HA -0.23 0.00 0.41 -0.75 4.49 3.92 3hjhA1 SER 249 HB2 -0.25 0.13 0.14 -0.04 3.95 3.93 3hjhA1 SER 249 HB3 -0.21 -0.12 0.04 -0.04 3.93 3.60 3hjhA1 LYS 250 H -0.14 0.42 -0.28 -0.55 8.42 7.86 3hjhA1 LYS 250 HA -0.07 0.05 0.63 -0.75 4.32 4.19 3hjhA1 LYS 250 HB2 -0.08 0.13 0.11 -0.04 1.87 1.99 3hjhA1 LYS 250 HB3 -0.05 -0.10 0.15 -0.04 1.79 1.75 3hjhA1 LYS 250 HG2 -0.05 -0.08 0.02 -0.04 1.46 1.30 3hjhA1 LYS 250 HG3 -0.08 0.18 0.05 -0.04 1.46 1.57 3hjhA1 LYS 250 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.61 3hjhA1 LYS 250 HD3 -0.04 -0.08 0.01 -0.04 1.68 1.53 3hjhA1 LYS 250 HE2 -0.03 -0.07 -0.00 -0.04 2.99 2.85 3hjhA1 LYS 250 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.95 3hjhA1 GLY 251 H -0.10 0.46 -0.50 -0.55 8.43 7.74 3hjhA1 GLY 251 HA2 -0.05 0.07 0.26 -0.51 4.01 3.78 3hjhA1 GLY 251 HA3 -0.03 0.02 0.59 -0.51 4.01 4.08 3hjhA1 THR 252 H -0.09 0.48 -0.03 -0.55 8.28 8.08 3hjhA1 THR 252 HA -0.04 0.08 0.76 -0.75 4.39 4.44 3hjhA1 THR 252 HB -0.08 0.18 0.04 -0.04 4.32 4.42 3hjhA1 THR 252 HG23 -0.04 -0.04 -0.30 -0.04 1.22 0.80 3hjhA1 LEU 253 H -0.04 0.15 0.04 -0.55 8.37 7.98 3hjhA1 LEU 253 HA -0.08 0.22 0.75 -0.75 4.35 4.48 3hjhA1 LEU 253 HB2 -0.02 -0.06 0.13 -0.04 1.64 1.64 3hjhA1 LEU 253 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.52 3hjhA1 LEU 253 HG -0.08 0.03 -0.15 -0.04 1.64 1.40 3hjhA1 LEU 253 HD13 -0.33 -0.01 -0.05 -0.04 0.93 0.49 3hjhA1 LEU 253 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.67 3hjhA1 PRO 254 HA 0.00 -0.00 0.44 -0.51 4.44 4.36 3hjhA1 PRO 254 HB2 0.02 0.19 -0.10 -0.04 2.28 2.35 3hjhA1 PRO 254 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 3hjhA1 PRO 254 HG2 -0.09 0.00 -0.01 -0.04 2.03 1.89 3hjhA1 PRO 254 HG3 -0.19 0.04 0.04 -0.04 2.03 1.89 3hjhA1 PRO 254 HD2 -0.11 0.06 0.20 -0.04 3.68 3.80 3hjhA1 PRO 254 HD3 -0.13 0.32 0.00 -0.04 3.65 3.80 3hjhA1 ALA 255 H 0.07 0.07 0.14 -0.55 8.40 8.13 3hjhA1 ALA 255 HA 0.10 -0.05 0.45 -0.75 4.34 4.09 3hjhA1 ALA 255 HB3 0.16 -0.01 0.19 -0.04 1.41 1.71 3hjhA1 GLY 256 H 0.13 -0.02 -0.24 -0.55 8.43 7.75 3hjhA1 GLY 256 HA2 0.19 0.09 -0.01 -0.51 4.01 3.77 3hjhA1 GLY 256 HA3 0.24 0.27 0.07 -0.51 4.01 4.08 3hjhA1 ILE 257 H 0.15 0.34 -0.38 -0.55 8.25 7.80 3hjhA1 ILE 257 HA 0.59 0.11 0.20 -0.75 4.18 4.32 3hjhA1 ILE 257 HB 0.07 0.20 -0.02 -0.04 1.89 2.09 3hjhA1 ILE 257 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 3hjhA1 ILE 257 HG13 0.02 -0.04 -0.15 -0.04 1.21 1.00 3hjhA1 ILE 257 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 3hjhA1 ILE 257 HD13 0.10 -0.00 -0.00 -0.04 0.88 0.94 3hjhA1 GLU 258 H -0.06 0.01 -0.42 -0.55 8.60 7.59 3hjhA1 GLU 258 HA -0.22 0.09 0.30 -0.75 4.29 3.70 3hjhA1 GLU 258 HB2 -0.79 -0.01 0.01 -0.04 2.09 1.26 3hjhA1 GLU 258 HB3 -1.74 0.03 -0.00 -0.04 1.99 0.24 3hjhA1 GLU 258 HG2 -1.00 -0.01 0.04 -0.04 2.34 1.33 3hjhA1 GLU 258 HG3 -0.11 0.04 0.02 -0.04 2.34 2.25 3hjhA1 TYR 259 H 0.09 0.45 -0.37 -0.55 8.29 7.91 3hjhA1 TYR 259 HA -0.02 0.12 0.65 -0.75 4.56 4.56 3hjhA1 TYR 259 HB2 -0.30 0.22 0.10 -0.04 3.06 3.03 3hjhA1 TYR 259 HB3 -0.31 0.00 0.19 -0.04 2.98 2.81 3hjhA1 TYR 259 HD2 -0.08 0.20 0.06 -0.04 7.15 7.29 3hjhA1 TYR 259 HE2 0.34 0.05 -0.03 -0.04 6.85 7.16 3hjhA1 TRP 260 H 0.45 0.58 -0.33 -0.55 7.97 8.12 3hjhA1 TRP 260 HA 0.25 0.15 0.69 -0.75 4.62 4.96 3hjhA1 TRP 260 HB2 0.40 0.11 0.06 -0.04 3.23 3.77 3hjhA1 TRP 260 HB3 0.44 -0.06 0.16 -0.04 3.23 3.73 3hjhA1 TRP 260 HD1 0.35 -0.03 0.03 -0.04 7.22 7.53 3hjhA1 TRP 260 HE1 -0.07 0.41 0.10 -0.04 10.20 10.61 3hjhA1 TRP 260 HE3 0.22 0.04 -0.05 -0.04 7.59 7.75 3hjhA1 TRP 260 HZ2 0.11 0.10 -0.34 -0.04 7.44 7.27 3hjhA1 TRP 260 HZ3 0.16 0.06 -0.27 -0.04 7.13 7.04 3hjhA1 TRP 260 HH2 0.12 -0.02 -0.10 -0.04 7.19 7.14 3hjhA1 GLN 261 H 0.17 0.36 -0.22 -0.55 8.47 8.24 3hjhA1 GLN 261 HA 0.15 -0.01 0.28 -0.75 4.36 4.02 3hjhA1 GLN 261 HB2 0.17 0.06 0.18 -0.04 2.15 2.52 3hjhA1 GLN 261 HB3 0.20 0.03 0.10 -0.04 2.02 2.32 3hjhA1 GLN 261 HG2 0.43 -0.01 -0.24 -0.04 2.40 2.55 3hjhA1 GLN 261 HG3 0.49 -0.05 -0.08 -0.04 2.39 2.72 3hjhA1 GLN 261 HE21 0.23 -0.15 0.06 -0.04 6.97 7.07 3hjhA1 GLN 261 HE22 0.36 0.48 0.10 -0.04 7.69 8.58 3hjhA1 PRO 262 HA 0.28 0.07 0.38 -0.51 4.44 4.66 3hjhA1 PRO 262 HB2 0.10 0.01 -0.09 -0.04 2.28 2.25 3hjhA1 PRO 262 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 3hjhA1 PRO 262 HG2 0.02 -0.02 -0.16 -0.04 2.03 1.84 3hjhA1 PRO 262 HG3 0.00 0.17 -0.04 -0.04 2.03 2.12 3hjhA1 PRO 262 HD2 0.17 0.02 -0.46 -0.04 3.68 3.37 3hjhA1 PRO 262 HD3 0.10 0.07 -0.06 -0.04 3.65 3.73 3hjhA1 LEU 263 H 0.23 0.40 -0.37 -0.55 8.37 8.08 3hjhA1 LEU 263 HA -0.02 0.10 0.37 -0.75 4.35 4.05 3hjhA1 LEU 263 HB2 -0.25 0.13 0.03 -0.04 1.64 1.51 3hjhA1 LEU 263 HB3 -0.70 -0.03 0.07 -0.04 1.64 0.94 3hjhA1 LEU 263 HG 0.15 -0.05 -0.03 -0.04 1.64 1.68 3hjhA1 LEU 263 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.92 3hjhA1 LEU 263 HD23 -0.11 -0.01 -0.20 -0.04 0.89 0.53 3hjhA1 PHE 264 H 0.35 0.44 -0.27 -0.55 8.34 8.31 3hjhA1 PHE 264 HA 0.06 0.10 0.69 -0.75 4.62 4.73 3hjhA1 PHE 264 HB2 -0.25 0.09 0.09 -0.04 3.15 3.04 3hjhA1 PHE 264 HB3 -0.27 -0.04 0.17 -0.04 3.06 2.88 3hjhA1 PHE 264 HD2 -0.05 0.07 -0.02 -0.04 7.28 7.24 3hjhA1 PHE 264 HE2 -0.26 -0.02 -0.15 -0.04 7.38 6.90 3hjhA1 PHE 264 HZ -0.59 -0.05 -0.10 -0.04 7.32 6.54 3hjhA1 PHE 265 H 0.24 0.52 -0.28 -0.55 8.34 8.27 3hjhA1 PHE 265 HA 0.10 0.05 0.93 -0.75 4.62 4.94 3hjhA1 PHE 265 HB2 0.07 0.19 0.10 -0.04 3.15 3.46 3hjhA1 PHE 265 HB3 0.06 -0.13 0.05 -0.04 3.06 3.00 3hjhA1 PHE 265 HD2 0.08 0.02 -0.01 -0.04 7.28 7.33 3hjhA1 PHE 265 HE2 -0.15 -0.00 0.03 -0.04 7.38 7.22 3hjhA1 PHE 265 HZ -0.84 0.03 -0.05 -0.04 7.32 6.42 3hjhA1 SER 266 H 0.21 0.07 0.12 -0.55 8.46 8.32 3hjhA1 SER 266 HA 0.09 0.16 0.47 -0.75 4.49 4.46 3hjhA1 SER 266 HB2 0.07 -0.02 0.10 -0.04 3.95 4.07 3hjhA1 SER 266 HB3 0.09 -0.01 0.06 -0.04 3.93 4.03 3hjhA1 GLU 267 H 0.17 0.07 -0.20 -0.55 8.60 8.10 3hjhA1 GLU 267 HA 0.06 0.17 0.80 -0.75 4.29 4.56 3hjhA1 GLU 267 HB2 0.07 -0.03 -0.02 -0.04 2.09 2.07 3hjhA1 GLU 267 HB3 0.04 0.05 0.08 -0.04 1.99 2.12 3hjhA1 GLU 267 HG2 0.05 0.07 -0.08 -0.04 2.34 2.34 3hjhA1 GLU 267 HG3 0.09 -0.16 -0.40 -0.04 2.34 1.83 3hjhA1 PRO 268 HA 0.01 0.08 0.41 -0.51 4.44 4.44 3hjhA1 PRO 268 HB2 -0.00 0.05 -0.10 -0.04 2.28 2.18 3hjhA1 PRO 268 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 3hjhA1 PRO 268 HG2 0.01 -0.01 0.04 -0.04 2.03 2.02 3hjhA1 PRO 268 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3hjhA1 PRO 268 HD2 0.02 0.06 0.15 -0.04 3.68 3.86 3hjhA1 PRO 268 HD3 0.03 0.13 0.19 -0.04 3.65 3.96 3hjhA1 LEU 269 H -0.04 0.13 0.15 -0.55 8.37 8.06 3hjhA1 LEU 269 HA -0.15 0.09 0.55 -0.75 4.35 4.09 3hjhA1 LEU 269 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.56 3hjhA1 LEU 269 HB3 -0.12 0.18 -0.14 -0.04 1.64 1.52 3hjhA1 LEU 269 HG -0.03 -0.03 0.05 -0.04 1.64 1.59 3hjhA1 LEU 269 HD13 -0.03 -0.02 -0.22 -0.04 0.93 0.62 3hjhA1 LEU 269 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.39 3hjhA1 PRO 270 HA 0.00 0.07 0.55 -0.51 4.44 4.56 3hjhA1 PRO 270 HB2 0.05 0.14 -0.03 -0.04 2.28 2.41 3hjhA1 PRO 270 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 3hjhA1 PRO 270 HG2 0.07 0.07 -0.18 -0.04 2.03 1.96 3hjhA1 PRO 270 HG3 0.03 -0.15 -0.01 -0.04 2.03 1.86 3hjhA1 PRO 270 HD2 -0.11 0.29 0.25 -0.04 3.68 4.07 3hjhA1 PRO 270 HD3 -0.06 0.14 0.19 -0.04 3.65 3.88 3hjhA1 PRO 271 HA 0.02 0.15 0.62 -0.51 4.44 4.72 3hjhA1 PRO 271 HB2 0.23 -0.12 -0.03 -0.04 2.28 2.31 3hjhA1 PRO 271 HB3 0.21 0.06 0.10 -0.04 2.02 2.34 3hjhA1 PRO 271 HG2 0.07 0.04 0.05 -0.04 2.03 2.15 3hjhA1 PRO 271 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 3hjhA1 PRO 271 HD2 0.04 0.08 0.20 -0.04 3.68 3.97 3hjhA1 PRO 271 HD3 0.02 0.21 0.13 -0.04 3.65 3.97 3hjhA1 LEU 272 H -0.11 0.31 0.12 -0.55 8.37 8.15 3hjhA1 LEU 272 HA -0.20 0.11 0.42 -0.75 4.35 3.93 3hjhA1 LEU 272 HB2 -0.26 0.18 0.12 -0.04 1.64 1.63 3hjhA1 LEU 272 HB3 -0.43 0.00 0.12 -0.04 1.64 1.29 3hjhA1 LEU 272 HG -0.32 -0.02 -0.21 -0.04 1.64 1.05 3hjhA1 LEU 272 HD13 -0.36 0.00 0.00 -0.04 0.93 0.53 3hjhA1 LEU 272 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.58 3hjhA1 PHE 273 H -0.23 0.07 -0.25 -0.55 8.34 7.37 3hjhA1 PHE 273 HA -1.85 0.08 0.26 -0.75 4.62 2.35 3hjhA1 PHE 273 HB2 -0.08 -0.03 -0.06 -0.04 3.15 2.93 3hjhA1 PHE 273 HB3 0.06 0.11 -0.05 -0.04 3.06 3.14 3hjhA1 PHE 273 HD2 -0.21 0.02 -0.03 -0.04 7.28 7.01 3hjhA1 PHE 273 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.24 3hjhA1 PHE 273 HZ -0.04 -0.05 -0.08 -0.04 7.32 7.11 3hjhA1 SER 274 H 0.03 0.38 -0.59 -0.55 8.46 7.74 3hjhA1 SER 274 HA 0.11 0.06 0.41 -0.75 4.49 4.32 3hjhA1 SER 274 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 3hjhA1 SER 274 HB3 0.07 -0.05 0.06 -0.04 3.93 3.97 3hjhA1 TYR 275 H 0.14 0.49 -0.29 -0.55 8.29 8.08 3hjhA1 TYR 275 HA -0.01 0.06 0.75 -0.75 4.56 4.61 3hjhA1 TYR 275 HB2 -0.04 0.20 0.07 -0.04 3.06 3.25 3hjhA1 TYR 275 HB3 0.06 -0.05 -0.05 -0.04 2.98 2.90 3hjhA1 TYR 275 HD2 0.04 0.08 0.04 -0.04 7.15 7.28 3hjhA1 TYR 275 HE2 0.16 0.07 -0.10 -0.04 6.85 6.94 3hjhA1 PHE 276 H -0.04 0.23 -0.26 -0.55 8.34 7.71 3hjhA1 PHE 276 HA -0.06 0.05 0.21 -0.75 4.62 4.07 3hjhA1 PHE 276 HB2 -0.31 0.08 0.07 -0.04 3.15 2.96 3hjhA1 PHE 276 HB3 -0.47 0.08 -0.06 -0.04 3.06 2.57 3hjhA1 PHE 276 HD2 -0.75 0.04 -0.17 -0.04 7.28 6.37 3hjhA1 PHE 276 HE2 -0.54 -0.04 -0.16 -0.04 7.38 6.60 3hjhA1 PHE 276 HZ -0.62 -0.08 -0.17 -0.04 7.32 6.41 3hjhA1 PRO 277 HA 0.14 0.05 0.55 -0.51 4.44 4.67 3hjhA1 PRO 277 HB2 0.09 -0.09 -0.02 -0.04 2.28 2.21 3hjhA1 PRO 277 HB3 0.06 0.01 0.14 -0.04 2.02 2.20 3hjhA1 PRO 277 HG2 0.02 0.11 0.06 -0.04 2.03 2.19 3hjhA1 PRO 277 HG3 0.04 0.19 0.06 -0.04 2.03 2.28 3hjhA1 PRO 277 HD2 0.01 -0.04 0.13 -0.04 3.68 3.73 3hjhA1 PRO 277 HD3 0.10 0.28 0.12 -0.04 3.65 4.12 3hjhA1 ALA 278 H 0.15 0.10 0.18 -0.55 8.40 8.29 3hjhA1 ALA 278 HA 0.33 0.14 0.34 -0.75 4.34 4.40 3hjhA1 ALA 278 HB3 0.07 -0.02 0.13 -0.04 1.41 1.56 3hjhA1 ASN 279 H 0.16 0.03 -0.34 -0.55 8.53 7.84 3hjhA1 ASN 279 HA 0.19 0.18 0.68 -0.75 4.76 5.07 3hjhA1 ASN 279 HB2 0.06 0.10 0.21 -0.04 2.88 3.22 3hjhA1 ASN 279 HB3 0.07 -0.11 0.05 -0.04 2.79 2.75 3hjhA1 ASN 279 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.02 3hjhA1 ASN 279 HD22 -0.04 0.06 0.07 -0.04 7.74 7.79 3hjhA1 THR 280 H 0.41 0.31 -0.53 -0.55 8.28 7.93 3hjhA1 THR 280 HA 0.11 0.21 0.38 -0.75 4.39 4.33 3hjhA1 THR 280 HB -0.09 0.04 -0.00 -0.04 4.32 4.22 3hjhA1 THR 280 HG23 -0.53 -0.06 -0.33 -0.04 1.22 0.26 3hjhA1 LEU 281 H -0.06 0.56 0.27 -0.55 8.37 8.60 3hjhA1 LEU 281 HA -0.03 0.22 0.84 -0.75 4.35 4.62 3hjhA1 LEU 281 HB2 -0.78 0.07 -0.01 -0.04 1.64 0.88 3hjhA1 LEU 281 HB3 -0.72 0.01 0.07 -0.04 1.64 0.96 3hjhA1 LEU 281 HG -0.18 -0.04 -0.37 -0.04 1.64 1.01 3hjhA1 LEU 281 HD13 -0.07 0.05 -0.14 -0.04 0.93 0.73 3hjhA1 LEU 281 HD23 -0.25 -0.03 -0.11 -0.04 0.89 0.46 3hjhA1 LEU 282 H 0.01 0.69 0.22 -0.55 8.37 8.74 3hjhA1 LEU 282 HA -0.15 0.18 0.93 -0.75 4.35 4.55 3hjhA1 LEU 282 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 3hjhA1 LEU 282 HB3 -0.03 -0.09 0.04 -0.04 1.64 1.52 3hjhA1 LEU 282 HG 0.02 0.13 -0.11 -0.04 1.64 1.63 3hjhA1 LEU 282 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.94 3hjhA1 LEU 282 HD23 -0.31 -0.02 -0.10 -0.04 0.89 0.42 3hjhA1 VAL 283 H -0.10 0.68 0.44 -0.55 8.24 8.71 3hjhA1 VAL 283 HA -0.04 0.26 0.76 -0.75 4.13 4.35 3hjhA1 VAL 283 HB -0.07 -0.10 0.00 -0.04 2.12 1.91 3hjhA1 VAL 283 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 3hjhA1 VAL 283 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 3hjhA1 ASN 284 H -0.03 0.64 0.42 -0.55 8.53 9.01 3hjhA1 ASN 284 HA -0.04 0.14 0.75 -0.75 4.76 4.86 3hjhA1 ASN 284 HB2 -0.01 0.10 0.23 -0.04 2.88 3.15 3hjhA1 ASN 284 HB3 -0.01 0.02 -0.08 -0.04 2.79 2.68 3hjhA1 ASN 284 HD21 0.03 -0.09 -0.14 -0.04 7.03 6.79 3hjhA1 ASN 284 HD22 0.01 0.26 -0.29 -0.04 7.74 7.68 3hjhA1 THR 285 H -0.03 0.39 0.30 -0.55 8.28 8.40 3hjhA1 THR 285 HA -0.03 0.30 0.95 -0.75 4.39 4.86 3hjhA1 THR 285 HB -0.02 -0.11 0.16 -0.04 4.32 4.30 3hjhA1 THR 285 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.05 3hjhA1 GLY 286 H -0.01 0.13 0.20 -0.55 8.43 8.20 3hjhA1 GLY 286 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 3hjhA1 GLY 286 HA3 0.00 -0.03 0.42 -0.51 4.01 3.89 3hjhA1 ASP 287 H 0.02 0.15 0.12 -0.55 8.40 8.15 3hjhA1 ASP 287 HA 0.04 0.20 0.77 -0.75 4.63 4.89 3hjhA1 ASP 287 HB2 0.02 0.08 0.03 -0.04 2.71 2.80 3hjhA1 ASP 287 HB3 0.03 -0.03 0.24 -0.04 2.70 2.90 3hjhA1 LEU 288 H 0.09 0.35 0.07 -0.55 8.37 8.33 3hjhA1 LEU 288 HA 0.06 0.07 0.37 -0.75 4.35 4.09 3hjhA1 LEU 288 HB2 0.20 0.02 0.06 -0.04 1.64 1.88 3hjhA1 LEU 288 HB3 0.09 0.05 -0.05 -0.04 1.64 1.69 3hjhA1 LEU 288 HG 0.06 0.07 -0.05 -0.04 1.64 1.67 3hjhA1 LEU 288 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 3hjhA1 LEU 288 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 3hjhA1 GLU 289 H 0.16 0.10 -0.15 -0.55 8.60 8.17 3hjhA1 GLU 289 HA 0.42 0.16 0.47 -0.75 4.29 4.58 3hjhA1 GLU 289 HB2 -0.05 0.08 0.06 -0.04 2.09 2.15 3hjhA1 GLU 289 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 3hjhA1 GLU 289 HG2 -0.00 -0.01 -0.20 -0.04 2.34 2.09 3hjhA1 GLU 289 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 3hjhA1 THR 290 H 0.07 0.08 -0.13 -0.55 8.28 7.75 3hjhA1 THR 290 HA 0.05 0.11 0.47 -0.75 4.39 4.26 3hjhA1 THR 290 HB 0.03 0.03 0.08 -0.04 4.32 4.43 3hjhA1 THR 290 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 3hjhA1 SER 291 H 0.06 0.46 -0.12 -0.55 8.46 8.32 3hjhA1 SER 291 HA 0.04 0.04 0.55 -0.75 4.49 4.37 3hjhA1 SER 291 HB2 0.04 0.07 0.19 -0.04 3.95 4.20 3hjhA1 SER 291 HB3 0.01 0.07 0.10 -0.04 3.93 4.06 3hjhA1 ALA 292 H 0.10 0.56 -0.13 -0.55 8.40 8.39 3hjhA1 ALA 292 HA 0.11 0.03 0.46 -0.75 4.34 4.19 3hjhA1 ALA 292 HB3 0.13 0.02 0.13 -0.04 1.41 1.65 3hjhA1 GLU 293 H 0.10 0.47 -0.22 -0.55 8.60 8.40 3hjhA1 GLU 293 HA 0.06 -0.00 0.45 -0.75 4.29 4.04 3hjhA1 GLU 293 HB2 0.05 0.05 0.19 -0.04 2.09 2.34 3hjhA1 GLU 293 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 3hjhA1 GLU 293 HG2 0.05 -0.05 0.04 -0.04 2.34 2.34 3hjhA1 GLU 293 HG3 0.10 0.04 0.08 -0.04 2.34 2.51 3hjhA1 ARG 294 H 0.06 0.56 -0.08 -0.55 8.46 8.44 3hjhA1 ARG 294 HA 0.01 0.03 0.52 -0.75 4.34 4.14 3hjhA1 ARG 294 HB2 0.03 0.02 0.17 -0.04 1.90 2.08 3hjhA1 ARG 294 HB3 0.06 0.10 0.23 -0.04 1.80 2.15 3hjhA1 ARG 294 HG2 0.05 -0.02 -0.10 -0.04 1.67 1.57 3hjhA1 ARG 294 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 3hjhA1 ARG 294 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 3hjhA1 ARG 294 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3hjhA1 PHE 295 H 0.16 0.55 -0.14 -0.55 8.34 8.36 3hjhA1 PHE 295 HA -0.09 0.01 0.46 -0.75 4.62 4.24 3hjhA1 PHE 295 HB2 -0.06 -0.03 0.12 -0.04 3.15 3.15 3hjhA1 PHE 295 HB3 -0.06 0.12 0.14 -0.04 3.06 3.22 3hjhA1 PHE 295 HD2 -0.11 0.01 0.01 -0.04 7.28 7.15 3hjhA1 PHE 295 HE2 -0.20 0.05 -0.02 -0.04 7.38 7.18 3hjhA1 PHE 295 HZ -0.25 0.06 -0.01 -0.04 7.32 7.07 3hjhA1 GLN 296 H 0.03 0.59 -0.06 -0.55 8.47 8.49 3hjhA1 GLN 296 HA -0.30 0.07 0.40 -0.75 4.36 3.77 3hjhA1 GLN 296 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 3hjhA1 GLN 296 HB3 -0.01 0.08 0.22 -0.04 2.02 2.27 3hjhA1 GLN 296 HG2 -0.04 0.02 -0.17 -0.04 2.40 2.16 3hjhA1 GLN 296 HG3 -0.07 0.02 0.06 -0.04 2.39 2.36 3hjhA1 GLN 296 HE21 0.03 -0.11 0.07 -0.04 6.97 6.92 3hjhA1 GLN 296 HE22 0.01 0.08 0.03 -0.04 7.69 7.76 3hjhA1 ALA 297 H -0.07 0.59 -0.13 -0.55 8.40 8.25 3hjhA1 ALA 297 HA -0.07 0.01 0.47 -0.75 4.34 3.99 3hjhA1 ALA 297 HB3 -0.04 0.02 0.11 -0.04 1.41 1.47 3hjhA1 ASP 298 H -0.19 0.41 -0.33 -0.55 8.40 7.74 3hjhA1 ASP 298 HA -0.11 0.00 0.44 -0.75 4.63 4.21 3hjhA1 ASP 298 HB2 -0.17 0.09 0.28 -0.04 2.71 2.88 3hjhA1 ASP 298 HB3 -0.15 -0.05 0.05 -0.04 2.70 2.51 3hjhA1 THR 299 H -0.58 0.62 -0.02 -0.55 8.28 7.75 3hjhA1 THR 299 HA -0.55 0.02 0.46 -0.75 4.39 3.57 3hjhA1 THR 299 HB -0.73 0.10 0.16 -0.04 4.32 3.81 3hjhA1 THR 299 HG23 -1.48 -0.01 -0.01 -0.04 1.22 -0.31 3hjhA1 LEU 300 H -0.21 0.48 -0.11 -0.55 8.37 7.98 3hjhA1 LEU 300 HA 0.03 0.04 0.62 -0.75 4.35 4.29 3hjhA1 LEU 300 HB2 -0.06 0.03 0.16 -0.04 1.64 1.73 3hjhA1 LEU 300 HB3 -0.05 0.10 0.15 -0.04 1.64 1.80 3hjhA1 LEU 300 HG 0.03 -0.00 -0.12 -0.04 1.64 1.52 3hjhA1 LEU 300 HD13 0.14 -0.02 0.10 -0.04 0.93 1.12 3hjhA1 LEU 300 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 3hjhA1 ALA 301 H -0.08 0.56 -0.11 -0.55 8.40 8.22 3hjhA1 ALA 301 HA -0.02 -0.00 0.50 -0.75 4.34 4.06 3hjhA1 ALA 301 HB3 -0.05 0.02 0.13 -0.04 1.41 1.47 3hjhA1 ARG 302 H -0.06 0.44 -0.21 -0.55 8.46 8.07 3hjhA1 ARG 302 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 3hjhA1 ARG 302 HB2 0.04 0.10 0.14 -0.04 1.90 2.14 3hjhA1 ARG 302 HB3 0.14 0.17 -0.03 -0.04 1.80 2.04 3hjhA1 ARG 302 HG2 -0.09 0.18 0.11 -0.04 1.67 1.83 3hjhA1 ARG 302 HG3 -0.11 -0.11 0.04 -0.04 1.67 1.45 3hjhA1 ARG 302 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.10 3hjhA1 ARG 302 HD3 -0.03 -0.11 -0.01 -0.04 3.22 3.02 3hjhA1 PHE 303 H 0.15 0.34 -0.28 -0.55 8.34 7.99 3hjhA1 PHE 303 HA -0.55 0.06 0.27 -0.75 4.62 3.65 3hjhA1 PHE 303 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 3hjhA1 PHE 303 HB3 -0.06 0.10 0.24 -0.04 3.06 3.30 3hjhA1 PHE 303 HD2 -0.30 0.01 -0.03 -0.04 7.28 6.91 3hjhA1 PHE 303 HE2 -0.04 0.08 -0.19 -0.04 7.38 7.19 3hjhA1 PHE 303 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 3hjhA1 GLU 304 H 0.00 0.55 -0.07 -0.55 8.60 8.54 3hjhA1 GLU 304 HA -0.31 0.04 0.37 -0.75 4.29 3.63 3hjhA1 GLU 304 HB2 -0.04 0.06 0.16 -0.04 2.09 2.23 3hjhA1 GLU 304 HB3 -0.07 -0.06 0.06 -0.04 1.99 1.88 3hjhA1 GLU 304 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 3hjhA1 GLU 304 HG3 0.11 0.09 0.09 -0.04 2.34 2.59 3hjhA1 ASN 305 H -0.10 0.44 -0.31 -0.55 8.53 8.01 3hjhA1 ASN 305 HA -0.08 0.07 0.43 -0.75 4.76 4.42 3hjhA1 ASN 305 HB2 -0.05 0.19 0.10 -0.04 2.88 3.07 3hjhA1 ASN 305 HB3 -0.05 -0.07 0.05 -0.04 2.79 2.68 3hjhA1 ASN 305 HD21 -0.03 -0.10 0.01 -0.04 7.03 6.86 3hjhA1 ASN 305 HD22 -0.04 0.40 0.13 -0.04 7.74 8.19 3hjhA1 ARG 306 H -0.18 0.36 -0.22 -0.55 8.46 7.87 3hjhA1 ARG 306 HA -0.08 0.10 0.88 -0.75 4.34 4.49 3hjhA1 ARG 306 HB2 -0.14 0.27 0.12 -0.04 1.90 2.11 3hjhA1 ARG 306 HB3 -0.08 -0.01 0.19 -0.04 1.80 1.86 3hjhA1 ARG 306 HG2 -0.05 -0.06 -0.07 -0.04 1.67 1.44 3hjhA1 ARG 306 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.57 3hjhA1 ARG 306 HD2 0.00 0.14 0.02 -0.04 3.22 3.34 3hjhA1 ARG 306 HD3 -0.03 0.03 0.09 -0.04 3.22 3.26 3hjhA1 GLY 307 H -0.23 0.22 -0.21 -0.55 8.43 7.66 3hjhA1 GLY 307 HA2 -0.22 0.14 0.46 -0.51 4.01 3.88 3hjhA1 GLY 307 HA3 -0.40 0.11 0.38 -0.51 4.01 3.59 3hjhA1 VAL 308 H -0.10 0.18 -0.53 -0.55 8.24 7.24 3hjhA1 VAL 308 HA -0.07 0.16 0.44 -0.75 4.13 3.90 3hjhA1 VAL 308 HB -0.08 0.03 -0.08 -0.04 2.12 1.95 3hjhA1 VAL 308 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.81 3hjhA1 VAL 308 HG23 -0.07 0.00 -0.04 -0.04 0.95 0.80 3hjhA1 ASP 309 H -0.04 0.26 -0.19 -0.55 8.40 7.87 3hjhA1 ASP 309 HA -0.02 0.14 0.64 -0.75 4.63 4.64 3hjhA1 ASP 309 HB2 -0.01 0.04 0.04 -0.04 2.71 2.75 3hjhA1 ASP 309 HB3 0.01 0.17 0.11 -0.04 2.70 2.95 3hjhA1 PRO 310 HA 0.00 0.16 0.33 -0.51 4.44 4.43 3hjhA1 PRO 310 HB2 0.04 -0.02 -0.01 -0.04 2.28 2.24 3hjhA1 PRO 310 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 3hjhA1 PRO 310 HG2 0.00 -0.03 0.05 -0.04 2.03 2.01 3hjhA1 PRO 310 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 3hjhA1 PRO 310 HD2 -0.01 0.04 0.25 -0.04 3.68 3.92 3hjhA1 PRO 310 HD3 -0.01 0.35 0.26 -0.04 3.65 4.21 3hjhA1 MET 311 H -0.05 0.06 -0.29 -0.55 8.47 7.64 3hjhA1 MET 311 HA -0.43 0.05 0.68 -0.75 4.52 4.07 3hjhA1 MET 311 HB2 -0.07 0.04 -0.05 -0.04 2.15 2.03 3hjhA1 MET 311 HB3 -0.14 0.17 -0.12 -0.04 2.03 1.90 3hjhA1 MET 311 HG2 -0.03 -0.05 -0.05 -0.04 2.63 2.46 3hjhA1 MET 311 HG3 -0.02 0.02 -0.10 -0.04 2.56 2.41 3hjhA1 MET 311 HE3 0.06 0.01 -0.25 -0.04 2.10 1.89 3hjhA1 ARG 312 H -0.04 0.17 -0.36 -0.55 8.46 7.68 3hjhA1 ARG 312 HA 0.08 0.17 0.85 -0.75 4.34 4.69 3hjhA1 ARG 312 HB2 0.14 -0.05 0.13 -0.04 1.90 2.09 3hjhA1 ARG 312 HB3 0.53 0.07 0.06 -0.04 1.80 2.43 3hjhA1 ARG 312 HG2 0.03 0.10 -0.20 -0.04 1.67 1.56 3hjhA1 ARG 312 HG3 0.02 -0.18 -0.25 -0.04 1.67 1.23 3hjhA1 ARG 312 HD2 0.10 -0.08 -0.03 -0.04 3.22 3.16 3hjhA1 ARG 312 HD3 0.28 0.07 -0.04 -0.04 3.22 3.49 3hjhA1 PRO 313 HA -0.07 0.06 0.48 -0.51 4.44 4.40 3hjhA1 PRO 313 HB2 -0.73 0.06 -0.04 -0.04 2.28 1.53 3hjhA1 PRO 313 HB3 -0.14 -0.01 0.06 -0.04 2.02 1.89 3hjhA1 PRO 313 HG2 -1.17 0.03 0.03 -0.04 2.03 0.88 3hjhA1 PRO 313 HG3 -0.16 0.04 0.03 -0.04 2.03 1.90 3hjhA1 PRO 313 HD2 0.11 0.11 -0.11 -0.04 3.68 3.75 3hjhA1 PRO 313 HD3 -0.05 0.13 -0.31 -0.04 3.65 3.38 3hjhA1 LEU 314 H -0.01 0.11 0.19 -0.55 8.37 8.11 3hjhA1 LEU 314 HA 0.09 0.15 0.64 -0.75 4.35 4.48 3hjhA1 LEU 314 HB2 -0.03 -0.04 -0.03 -0.04 1.64 1.50 3hjhA1 LEU 314 HB3 -0.30 0.01 0.03 -0.04 1.64 1.34 3hjhA1 LEU 314 HG -0.17 -0.07 0.07 -0.04 1.64 1.42 3hjhA1 LEU 314 HD13 -0.71 -0.01 -0.16 -0.04 0.93 0.01 3hjhA1 LEU 314 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 3hjhA1 LEU 315 H 0.14 0.16 0.15 -0.55 8.37 8.27 3hjhA1 LEU 315 HA 0.29 0.12 0.65 -0.75 4.35 4.66 3hjhA1 LEU 315 HB2 0.14 0.02 0.06 -0.04 1.64 1.82 3hjhA1 LEU 315 HB3 0.10 0.02 -0.01 -0.04 1.64 1.70 3hjhA1 LEU 315 HG 0.38 0.00 0.09 -0.04 1.64 2.07 3hjhA1 LEU 315 HD13 0.16 0.02 -0.03 -0.04 0.93 1.04 3hjhA1 LEU 315 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 3hjhA1 PRO 316 HA -0.83 0.12 0.42 -0.51 4.44 3.64 3hjhA1 PRO 316 HB2 -0.14 -0.13 0.04 -0.04 2.28 2.00 3hjhA1 PRO 316 HB3 -0.16 0.06 0.14 -0.04 2.02 2.02 3hjhA1 PRO 316 HG2 -0.04 -0.04 0.08 -0.04 2.03 1.98 3hjhA1 PRO 316 HG3 -0.05 0.08 0.09 -0.04 2.03 2.12 3hjhA1 PRO 316 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 3hjhA1 PRO 316 HD3 0.05 0.23 0.23 -0.04 3.65 4.12 3hjhA1 PRO 317 HA 0.53 0.12 0.39 -0.51 4.44 4.96 3hjhA1 PRO 317 HB2 0.03 -0.02 0.04 -0.04 2.28 2.28 3hjhA1 PRO 317 HB3 0.15 0.02 0.03 -0.04 2.02 2.17 3hjhA1 PRO 317 HG2 -0.20 -0.01 0.07 -0.04 2.03 1.85 3hjhA1 PRO 317 HG3 -0.03 0.13 0.07 -0.04 2.03 2.16 3hjhA1 PRO 317 HD2 -0.58 0.05 0.21 -0.04 3.68 3.32 3hjhA1 PRO 317 HD3 -1.71 0.23 0.22 -0.04 3.65 2.35 3hjhA1 GLN 318 H -0.02 0.08 -0.21 -0.55 8.47 7.77 3hjhA1 GLN 318 HA 0.08 0.24 0.42 -0.75 4.36 4.34 3hjhA1 GLN 318 HB2 0.01 0.03 0.05 -0.04 2.15 2.19 3hjhA1 GLN 318 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 3hjhA1 GLN 318 HG2 -0.03 0.01 -0.11 -0.04 2.40 2.23 3hjhA1 GLN 318 HG3 -0.02 0.04 -0.08 -0.04 2.39 2.29 3hjhA1 GLN 318 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.90 3hjhA1 GLN 318 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.66 3hjhA1 SER 319 H -0.00 0.40 -0.40 -0.55 8.46 7.91 3hjhA1 SER 319 HA -0.03 0.05 0.51 -0.75 4.49 4.27 3hjhA1 SER 319 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 3hjhA1 SER 319 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 3hjhA1 LEU 320 H -0.12 0.41 -0.16 -0.55 8.37 7.95 3hjhA1 LEU 320 HA -0.35 0.24 1.00 -0.75 4.35 4.48 3hjhA1 LEU 320 HB2 -1.60 -0.00 0.03 -0.04 1.64 0.02 3hjhA1 LEU 320 HB3 -1.28 -0.06 0.07 -0.04 1.64 0.33 3hjhA1 LEU 320 HG -0.23 0.02 -0.30 -0.04 1.64 1.09 3hjhA1 LEU 320 HD13 -0.24 0.04 -0.04 -0.04 0.93 0.64 3hjhA1 LEU 320 HD23 -0.18 -0.02 -0.00 -0.04 0.89 0.64 3hjhA1 TRP 321 H 0.06 0.51 0.17 -0.55 7.97 8.17 3hjhA1 TRP 321 HA 0.02 0.20 1.07 -0.75 4.62 5.14 3hjhA1 TRP 321 HB2 -0.01 -0.09 -0.04 -0.04 3.23 3.05 3hjhA1 TRP 321 HB3 0.09 0.06 -0.05 -0.04 3.23 3.29 3hjhA1 TRP 321 HD1 0.23 0.03 -0.25 -0.04 7.22 7.19 3hjhA1 TRP 321 HE1 0.20 -0.06 -0.02 -0.04 10.20 10.28 3hjhA1 TRP 321 HE3 -0.06 0.07 0.10 -0.04 7.59 7.65 3hjhA1 TRP 321 HZ2 0.20 -0.07 -0.01 -0.04 7.44 7.52 3hjhA1 TRP 321 HZ3 -0.22 0.06 -0.00 -0.04 7.13 6.93 3hjhA1 TRP 321 HH2 -0.75 -0.09 0.02 -0.04 7.19 6.33 3hjhA1 LEU 322 H 0.19 0.76 0.28 -0.55 8.37 9.05 3hjhA1 LEU 322 HA 0.10 0.03 0.63 -0.75 4.35 4.34 3hjhA1 LEU 322 HB2 0.14 -0.05 0.12 -0.04 1.64 1.80 3hjhA1 LEU 322 HB3 0.09 -0.07 0.00 -0.04 1.64 1.62 3hjhA1 LEU 322 HG 0.09 0.17 0.00 -0.04 1.64 1.86 3hjhA1 LEU 322 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.01 3hjhA1 LEU 322 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 3hjhA1 ARG 323 H 0.08 0.11 0.19 -0.55 8.46 8.29 3hjhA1 ARG 323 HA 0.07 0.17 0.63 -0.75 4.34 4.46 3hjhA1 ARG 323 HB2 0.06 -0.14 0.08 -0.04 1.90 1.85 3hjhA1 ARG 323 HB3 0.05 -0.11 0.14 -0.04 1.80 1.84 3hjhA1 ARG 323 HG2 0.04 0.10 0.10 -0.04 1.67 1.88 3hjhA1 ARG 323 HG3 0.03 0.02 0.06 -0.04 1.67 1.74 3hjhA1 ARG 323 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 3hjhA1 ARG 323 HD3 0.03 -0.06 0.07 -0.04 3.22 3.22 3hjhA1 VAL 324 H 0.08 0.19 0.14 -0.55 8.24 8.10 3hjhA1 VAL 324 HA 0.13 0.15 0.35 -0.75 4.13 4.01 3hjhA1 VAL 324 HB 0.11 -0.01 0.11 -0.04 2.12 2.29 3hjhA1 VAL 324 HG13 0.31 0.01 -0.13 -0.04 0.97 1.12 3hjhA1 VAL 324 HG23 0.11 0.00 -0.10 -0.04 0.95 0.92 3hjhA1 ASP 325 H 0.10 0.10 -0.08 -0.55 8.40 7.97 3hjhA1 ASP 325 HA 0.18 0.11 0.50 -0.75 4.63 4.67 3hjhA1 ASP 325 HB2 0.06 0.08 0.07 -0.04 2.71 2.87 3hjhA1 ASP 325 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 3hjhA1 GLU 326 H 0.07 0.01 -0.36 -0.55 8.60 7.78 3hjhA1 GLU 326 HA 0.03 0.11 0.47 -0.75 4.29 4.15 3hjhA1 GLU 326 HB2 0.06 0.08 0.13 -0.04 2.09 2.32 3hjhA1 GLU 326 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 3hjhA1 GLU 326 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 3hjhA1 GLU 326 HG3 0.04 -0.13 0.04 -0.04 2.34 2.25 3hjhA1 LEU 327 H 0.06 0.41 -0.20 -0.55 8.37 8.09 3hjhA1 LEU 327 HA -0.01 0.10 0.47 -0.75 4.35 4.15 3hjhA1 LEU 327 HB2 0.02 0.06 0.02 -0.04 1.64 1.70 3hjhA1 LEU 327 HB3 -0.07 0.06 0.15 -0.04 1.64 1.74 3hjhA1 LEU 327 HG -0.51 -0.01 -0.36 -0.04 1.64 0.71 3hjhA1 LEU 327 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 3hjhA1 LEU 327 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.58 3hjhA1 PHE 328 H 0.16 0.46 -0.11 -0.55 8.34 8.29 3hjhA1 PHE 328 HA 0.02 0.06 0.52 -0.75 4.62 4.47 3hjhA1 PHE 328 HB2 0.02 0.05 0.12 -0.04 3.15 3.29 3hjhA1 PHE 328 HB3 0.01 0.01 0.04 -0.04 3.06 3.09 3hjhA1 PHE 328 HD2 0.03 0.18 0.01 -0.04 7.28 7.46 3hjhA1 PHE 328 HE2 0.04 -0.03 -0.05 -0.04 7.38 7.29 3hjhA1 PHE 328 HZ 0.03 -0.19 -0.35 -0.04 7.32 6.77 3hjhA1 SER 329 H 0.07 0.31 -0.40 -0.55 8.46 7.89 3hjhA1 SER 329 HA 0.03 0.04 0.46 -0.75 4.49 4.26 3hjhA1 SER 329 HB2 0.02 0.11 0.19 -0.04 3.95 4.24 3hjhA1 SER 329 HB3 -0.02 0.07 -0.04 -0.04 3.93 3.90 3hjhA1 GLU 330 H -0.15 0.37 -0.23 -0.55 8.60 8.05 3hjhA1 GLU 330 HA -0.22 0.08 0.51 -0.75 4.29 3.90 3hjhA1 GLU 330 HB2 -0.85 0.09 0.17 -0.04 2.09 1.45 3hjhA1 GLU 330 HB3 -1.57 -0.03 0.02 -0.04 1.99 0.37 3hjhA1 GLU 330 HG2 -0.16 0.14 0.08 -0.04 2.34 2.36 3hjhA1 GLU 330 HG3 -0.17 -0.07 0.02 -0.04 2.34 2.08 3hjhA1 LEU 331 H -0.15 0.36 -0.19 -0.55 8.37 7.85 3hjhA1 LEU 331 HA 0.20 0.06 0.23 -0.75 4.35 4.08 3hjhA1 LEU 331 HB2 0.07 0.05 0.11 -0.04 1.64 1.82 3hjhA1 LEU 331 HB3 0.13 -0.01 -0.01 -0.04 1.64 1.71 3hjhA1 LEU 331 HG -0.06 0.19 0.02 -0.04 1.64 1.75 3hjhA1 LEU 331 HD13 -0.37 -0.06 -0.13 -0.04 0.93 0.33 3hjhA1 LEU 331 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.98 3hjhA1 LYS 332 H 0.03 0.26 -0.54 -0.55 8.42 7.61 3hjhA1 LYS 332 HA 0.06 0.02 0.32 -0.75 4.32 3.97 3hjhA1 LYS 332 HB2 -0.01 0.20 0.05 -0.04 1.87 2.07 3hjhA1 LYS 332 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.69 3hjhA1 LYS 332 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 3hjhA1 LYS 332 HG3 0.08 0.11 0.05 -0.04 1.46 1.66 3hjhA1 LYS 332 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 3hjhA1 LYS 332 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 3hjhA1 LYS 332 HE2 0.06 -0.07 -0.09 -0.04 2.99 2.86 3hjhA1 LYS 332 HE3 0.07 0.09 -0.33 -0.04 2.99 2.79 3hjhA1 ASN 333 H -0.05 0.44 -0.49 -0.55 8.53 7.89 3hjhA1 ASN 333 HA -0.25 0.04 0.59 -0.75 4.76 4.38 3hjhA1 ASN 333 HB2 -0.72 0.13 0.04 -0.04 2.88 2.29 3hjhA1 ASN 333 HB3 -0.71 -0.04 0.14 -0.04 2.79 2.15 3hjhA1 ASN 333 HD21 -0.10 -0.08 0.03 -0.04 7.03 6.83 3hjhA1 ASN 333 HD22 -0.09 0.04 0.07 -0.04 7.74 7.72 3hjhA1 TRP 334 H 0.13 0.46 -0.24 -0.55 7.97 7.77 3hjhA1 TRP 334 HA 0.05 0.30 0.96 -0.75 4.62 5.17 3hjhA1 TRP 334 HB2 0.11 -0.06 -0.03 -0.04 3.23 3.21 3hjhA1 TRP 334 HB3 0.09 0.15 -0.03 -0.04 3.23 3.40 3hjhA1 TRP 334 HD1 0.03 0.04 -0.07 -0.04 7.22 7.17 3hjhA1 TRP 334 HE1 0.09 -0.08 -0.08 -0.04 10.20 10.08 3hjhA1 TRP 334 HE3 0.11 0.25 0.04 -0.04 7.59 7.94 3hjhA1 TRP 334 HZ2 0.17 0.01 -0.04 -0.04 7.44 7.54 3hjhA1 TRP 334 HZ3 0.13 0.05 -0.01 -0.04 7.13 7.26 3hjhA1 TRP 334 HH2 0.18 0.14 -0.22 -0.04 7.19 7.25 3hjhA1 PRO 335 HA 0.09 0.15 0.58 -0.51 4.44 4.75 3hjhA1 PRO 335 HB2 0.05 0.05 -0.31 -0.04 2.28 2.03 3hjhA1 PRO 335 HB3 0.07 -0.12 -0.42 -0.04 2.02 1.50 3hjhA1 PRO 335 HG2 0.12 -0.02 0.12 -0.04 2.03 2.21 3hjhA1 PRO 335 HG3 0.11 0.14 -0.04 -0.04 2.03 2.21 3hjhA1 PRO 335 HD2 0.39 0.22 0.26 -0.04 3.68 4.51 3hjhA1 PRO 335 HD3 0.12 0.12 -0.09 -0.04 3.65 3.76 3hjhA1 ARG 336 H 0.06 0.58 0.25 -0.55 8.46 8.80 3hjhA1 ARG 336 HA 0.03 0.33 0.89 -0.75 4.34 4.84 3hjhA1 ARG 336 HB2 0.11 0.13 -0.33 -0.04 1.90 1.76 3hjhA1 ARG 336 HB3 0.07 -0.08 -0.07 -0.04 1.80 1.68 3hjhA1 ARG 336 HG2 0.04 -0.11 -0.45 -0.04 1.67 1.11 3hjhA1 ARG 336 HG3 0.02 0.03 -0.31 -0.04 1.67 1.37 3hjhA1 ARG 336 HD2 0.05 -0.11 -0.20 -0.04 3.22 2.92 3hjhA1 ARG 336 HD3 0.07 0.05 -0.17 -0.04 3.22 3.14 3hjhA1 VAL 337 H -0.02 0.69 0.31 -0.55 8.24 8.68 3hjhA1 VAL 337 HA -0.01 0.22 1.10 -0.75 4.13 4.69 3hjhA1 VAL 337 HB -0.04 -0.08 0.23 -0.04 2.12 2.19 3hjhA1 VAL 337 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.69 3hjhA1 VAL 337 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.94 3hjhA1 GLN 338 H -0.02 0.73 0.36 -0.55 8.47 9.00 3hjhA1 GLN 338 HA -0.01 0.14 0.99 -0.75 4.36 4.73 3hjhA1 GLN 338 HB2 -0.01 -0.03 0.14 -0.04 2.15 2.20 3hjhA1 GLN 338 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.92 3hjhA1 GLN 338 HG2 0.03 -0.01 -0.09 -0.04 2.40 2.29 3hjhA1 GLN 338 HG3 0.02 0.06 -0.19 -0.04 2.39 2.24 3hjhA1 GLN 338 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.87 3hjhA1 GLN 338 HE22 0.05 0.10 -0.10 -0.04 7.69 7.69 3hjhA1 LEU 339 H -0.04 0.65 0.37 -0.55 8.37 8.81 3hjhA1 LEU 339 HA -0.08 0.22 0.91 -0.75 4.35 4.65 3hjhA1 LEU 339 HB2 -0.06 -0.06 0.20 -0.04 1.64 1.68 3hjhA1 LEU 339 HB3 -0.08 -0.08 -0.01 -0.04 1.64 1.43 3hjhA1 LEU 339 HG -0.07 0.09 -0.11 -0.04 1.64 1.51 3hjhA1 LEU 339 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.68 3hjhA1 LEU 339 HD23 -0.12 0.03 -0.14 -0.04 0.89 0.62 3hjhA1 LYS 340 H -0.06 0.90 0.42 -0.55 8.42 9.12 3hjhA1 LYS 340 HA -0.02 0.06 0.98 -0.75 4.32 4.58 3hjhA1 LYS 340 HB2 -0.03 0.12 -0.00 -0.04 1.87 1.92 3hjhA1 LYS 340 HB3 -0.01 -0.17 0.01 -0.04 1.79 1.58 3hjhA1 LYS 340 HG2 -0.02 0.07 -0.45 -0.04 1.46 1.02 3hjhA1 LYS 340 HG3 -0.02 0.09 -0.25 -0.04 1.46 1.24 3hjhA1 LYS 340 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.55 3hjhA1 LYS 340 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.52 3hjhA1 LYS 340 HE2 -0.00 0.04 -0.12 -0.04 2.99 2.87 3hjhA1 LYS 340 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.88 3hjhA1 THR 341 H -0.01 0.11 0.20 -0.55 8.28 8.04 3hjhA1 THR 341 HA -0.02 0.13 0.69 -0.75 4.39 4.44 3hjhA1 THR 341 HB -0.00 0.09 0.14 -0.04 4.32 4.51 3hjhA1 THR 341 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 3hjhA1 GLU 342 H 0.00 0.01 -0.05 -0.55 8.60 8.02 3hjhA1 GLU 342 HA 0.04 0.10 0.24 -0.75 4.29 3.92 3hjhA1 GLU 342 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 3hjhA1 GLU 342 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 3hjhA1 GLU 342 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.09 3hjhA1 GLU 342 HG3 0.02 0.10 -0.12 -0.04 2.34 2.30 3hjhA1 HIS 343 H 0.14 0.13 0.18 -0.55 8.41 8.31 3hjhA1 HIS 343 HA 0.01 -0.00 0.68 -0.75 4.63 4.56 3hjhA1 HIS 343 HB2 0.01 0.00 0.16 -0.04 3.26 3.40 3hjhA1 HIS 343 HB3 0.01 -0.01 0.15 -0.04 3.20 3.30 3hjhA1 HIS 343 HD2 0.00 0.01 -0.38 -0.04 6.97 6.56 3hjhA1 HIS 343 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 3hjhA1 LEU 344 H -0.23 0.07 0.11 -0.55 8.37 7.77 3hjhA1 LEU 344 HA 0.02 0.13 0.56 -0.75 4.35 4.30 3hjhA1 LEU 344 HB2 -0.08 -0.03 -0.08 -0.04 1.64 1.40 3hjhA1 LEU 344 HB3 -0.03 0.12 -0.01 -0.04 1.64 1.68 3hjhA1 LEU 344 HG -0.06 -0.03 -0.09 -0.04 1.64 1.42 3hjhA1 LEU 344 HD13 -0.04 0.01 -0.28 -0.04 0.93 0.58 3hjhA1 LEU 344 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 3hjhA1 PRO 345 HA 0.06 0.09 0.64 -0.51 4.44 4.72 3hjhA1 PRO 345 HB2 0.02 0.12 -0.03 -0.04 2.28 2.36 3hjhA1 PRO 345 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 3hjhA1 PRO 345 HG2 0.01 0.04 -0.07 -0.04 2.03 1.97 3hjhA1 PRO 345 HG3 0.02 0.02 0.02 -0.04 2.03 2.05 3hjhA1 PRO 345 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 3hjhA1 PRO 345 HD3 0.04 0.16 0.12 -0.04 3.65 3.93 3hjhA1 THR 346 H 0.03 0.08 0.11 -0.55 8.28 7.95 3hjhA1 THR 346 HA 0.00 0.10 0.46 -0.75 4.39 4.20 3hjhA1 THR 346 HB 0.01 -0.04 0.13 -0.04 4.32 4.39 3hjhA1 THR 346 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 3hjhA1 LYS 347 H 0.00 0.40 0.26 -0.55 8.42 8.54 3hjhA1 LYS 347 HA 0.01 0.08 0.50 -0.75 4.32 4.16 3hjhA1 LYS 347 HB2 0.00 0.13 -0.21 -0.04 1.87 1.75 3hjhA1 LYS 347 HB3 0.00 -0.15 -0.05 -0.04 1.79 1.56 3hjhA1 LYS 347 HG2 0.01 -0.04 0.15 -0.04 1.46 1.54 3hjhA1 LYS 347 HG3 0.01 0.08 -0.01 -0.04 1.46 1.50 3hjhA1 LYS 347 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 3hjhA1 LYS 347 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 3hjhA1 LYS 347 HE2 0.00 0.01 0.06 -0.04 2.99 3.02 3hjhA1 LYS 347 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 3hjhA1 ALA 348 H 0.01 0.14 0.15 -0.55 8.40 8.15 3hjhA1 ALA 348 HA 0.01 0.10 0.41 -0.75 4.34 4.11 3hjhA1 ALA 348 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 3hjhA1 ALA 349 H 0.01 -0.03 -0.17 -0.55 8.40 7.67 3hjhA1 ALA 349 HA 0.02 0.23 0.54 -0.75 4.34 4.38 3hjhA1 ALA 349 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3hjhA1 ASN 350 H 0.01 0.35 -0.35 -0.55 8.53 7.98 3hjhA1 ASN 350 HA -0.02 0.28 0.91 -0.75 4.76 5.18 3hjhA1 ASN 350 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.90 3hjhA1 ASN 350 HB3 -0.03 -0.03 -0.07 -0.04 2.79 2.62 3hjhA1 ASN 350 HD21 -0.00 -0.09 -0.08 -0.04 7.03 6.81 3hjhA1 ASN 350 HD22 -0.01 0.34 -0.05 -0.04 7.74 7.97 3hjhA1 ALA 351 H -0.04 0.67 0.41 -0.55 8.40 8.90 3hjhA1 ALA 351 HA -0.02 0.08 0.54 -0.75 4.34 4.19 3hjhA1 ALA 351 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3hjhA1 ASN 352 H -0.07 0.19 0.12 -0.55 8.53 8.22 3hjhA1 ASN 352 HA -0.11 0.02 0.80 -0.75 4.76 4.71 3hjhA1 ASN 352 HB2 -0.15 0.06 0.12 -0.04 2.88 2.87 3hjhA1 ASN 352 HB3 -0.18 -0.06 0.01 -0.04 2.79 2.52 3hjhA1 ASN 352 HD21 -0.58 0.47 0.08 -0.04 7.03 6.96 3hjhA1 ASN 352 HD22 -0.38 0.01 0.01 -0.04 7.74 7.34 3hjhA1 LEU 353 H -0.03 0.42 0.25 -0.55 8.37 8.46 3hjhA1 LEU 353 HA -0.04 0.23 0.74 -0.75 4.35 4.52 3hjhA1 LEU 353 HB2 0.15 0.11 0.06 -0.04 1.64 1.92 3hjhA1 LEU 353 HB3 0.06 -0.06 0.09 -0.04 1.64 1.68 3hjhA1 LEU 353 HG -0.07 0.03 -0.19 -0.04 1.64 1.37 3hjhA1 LEU 353 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 3hjhA1 LEU 353 HD23 0.01 0.03 -0.15 -0.04 0.89 0.75 3hjhA1 GLY 354 H -0.03 0.06 0.15 -0.55 8.43 8.06 3hjhA1 GLY 354 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 3hjhA1 GLY 354 HA3 -0.14 0.06 0.29 -0.51 4.01 3.71 3hjhA1 PHE 355 H 0.10 0.33 0.07 -0.55 8.34 8.29 3hjhA1 PHE 355 HA -0.02 0.19 0.76 -0.75 4.62 4.79 3hjhA1 PHE 355 HB2 -0.11 0.10 0.14 -0.04 3.15 3.24 3hjhA1 PHE 355 HB3 -0.13 -0.06 -0.02 -0.04 3.06 2.80 3hjhA1 PHE 355 HD2 -0.49 0.09 -0.05 -0.04 7.28 6.79 3hjhA1 PHE 355 HE2 -0.51 0.03 -0.06 -0.04 7.38 6.80 3hjhA1 PHE 355 HZ -0.26 0.05 -0.04 -0.04 7.32 7.03 3hjhA1 GLN 356 H 0.18 0.61 0.41 -0.55 8.47 9.12 3hjhA1 GLN 356 HA 0.10 0.12 0.78 -0.75 4.36 4.61 3hjhA1 GLN 356 HB2 0.10 0.08 -0.01 -0.04 2.15 2.28 3hjhA1 GLN 356 HB3 0.07 -0.05 0.11 -0.04 2.02 2.12 3hjhA1 GLN 356 HG2 0.08 0.02 -0.40 -0.04 2.40 2.05 3hjhA1 GLN 356 HG3 0.08 0.02 -0.01 -0.04 2.39 2.44 3hjhA1 GLN 356 HE21 0.07 -0.05 -0.02 -0.04 6.97 6.93 3hjhA1 GLN 356 HE22 0.08 0.04 0.03 -0.04 7.69 7.80 3hjhA1 LYS 357 H 0.06 0.11 0.10 -0.55 8.42 8.13 3hjhA1 LYS 357 HA 0.05 -0.03 0.42 -0.75 4.32 4.01 3hjhA1 LYS 357 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 3hjhA1 LYS 357 HB3 -0.01 0.16 0.04 -0.04 1.79 1.93 3hjhA1 LYS 357 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 3hjhA1 LYS 357 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 3hjhA1 LYS 357 HD2 -0.03 0.05 0.01 -0.04 1.69 1.68 3hjhA1 LYS 357 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 3hjhA1 LYS 357 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.86 3hjhA1 LYS 357 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3hjhA1 LEU 358 H -0.02 0.00 0.07 -0.55 8.37 7.87 3hjhA1 LEU 358 HA -0.10 0.12 0.45 -0.75 4.35 4.07 3hjhA1 LEU 358 HB2 -0.12 -0.11 0.04 -0.04 1.64 1.42 3hjhA1 LEU 358 HB3 -0.27 0.15 0.03 -0.04 1.64 1.51 3hjhA1 LEU 358 HG -0.10 -0.13 -0.13 -0.04 1.64 1.24 3hjhA1 LEU 358 HD13 -0.16 0.02 0.11 -0.04 0.93 0.86 3hjhA1 LEU 358 HD23 -0.38 0.07 -0.06 -0.04 0.89 0.47 3hjhA1 PRO 359 HA -0.01 0.09 0.53 -0.51 4.44 4.53 3hjhA1 PRO 359 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 3hjhA1 PRO 359 HB3 0.05 0.04 0.06 -0.04 2.02 2.12 3hjhA1 PRO 359 HG2 -0.18 0.05 -0.15 -0.04 2.03 1.70 3hjhA1 PRO 359 HG3 0.15 0.08 -0.01 -0.04 2.03 2.21 3hjhA1 PRO 359 HD2 -0.45 0.05 0.12 -0.04 3.68 3.35 3hjhA1 PRO 359 HD3 -0.03 0.18 0.11 -0.04 3.65 3.86 3hjhA1 ASP 360 H -0.01 0.12 0.08 -0.55 8.40 8.04 3hjhA1 ASP 360 HA -0.03 0.03 0.52 -0.75 4.63 4.40 3hjhA1 ASP 360 HB2 -0.00 0.00 0.16 -0.04 2.71 2.82 3hjhA1 ASP 360 HB3 0.00 0.03 0.19 -0.04 2.70 2.87 3hjhA1 LEU 361 H -0.05 0.25 0.20 -0.55 8.37 8.22 3hjhA1 LEU 361 HA -0.02 0.12 0.62 -0.75 4.35 4.32 3hjhA1 LEU 361 HB2 -0.08 0.08 -0.05 -0.04 1.64 1.55 3hjhA1 LEU 361 HB3 -0.05 -0.08 0.05 -0.04 1.64 1.51 3hjhA1 LEU 361 HG -0.25 0.21 -0.24 -0.04 1.64 1.32 3hjhA1 LEU 361 HD13 -0.41 -0.03 -0.07 -0.04 0.93 0.38 3hjhA1 LEU 361 HD23 -0.26 0.01 -0.18 -0.04 0.89 0.41 3hjhA1 ALA 362 H -0.01 -0.05 -0.17 -0.55 8.40 7.63 3hjhA1 ALA 362 HA 0.00 0.22 0.32 -0.75 4.34 4.12 3hjhA1 ALA 362 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 3hjhA1 VAL 363 H 0.01 0.49 0.34 -0.55 8.24 8.53 3hjhA1 VAL 363 HA 0.01 0.18 0.69 -0.75 4.13 4.26 3hjhA1 VAL 363 HB 0.01 -0.02 0.13 -0.04 2.12 2.19 3hjhA1 VAL 363 HG13 0.01 -0.05 -0.27 -0.04 0.97 0.62 3hjhA1 VAL 363 HG23 0.01 0.04 0.06 -0.04 0.95 1.02 3hjhA1 GLN 364 H 0.01 0.39 0.17 -0.55 8.47 8.49 3hjhA1 GLN 364 HA 0.01 0.12 0.73 -0.75 4.36 4.46 3hjhA1 GLN 364 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 3hjhA1 GLN 364 HB3 0.01 -0.03 0.19 -0.04 2.02 2.15 3hjhA1 GLN 364 HG2 0.01 0.12 -0.03 -0.04 2.40 2.45 3hjhA1 GLN 364 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 3hjhA1 GLN 364 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 3hjhA1 GLN 364 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 3hjhA1 ALA 365 H 0.00 0.24 -0.16 -0.55 8.40 7.94 3hjhA1 ALA 365 HA 0.00 0.04 0.12 -0.75 4.34 3.75 3hjhA1 ALA 365 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 3hjhA1 GLN 366 H 0.00 0.03 -0.29 -0.55 8.47 7.66 3hjhA1 GLN 366 HA 0.00 0.05 0.65 -0.75 4.36 4.31 3hjhA1 GLN 366 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 3hjhA1 GLN 366 HB3 0.00 0.05 -0.02 -0.04 2.02 2.02 3hjhA1 GLN 366 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 3hjhA1 GLN 366 HG3 0.00 0.02 -0.00 -0.04 2.39 2.37 3hjhA1 GLN 366 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 3hjhA1 GLN 366 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 3hjhA1 GLN 367 H 0.00 0.11 0.12 -0.55 8.47 8.16 3hjhA1 GLN 367 HA 0.00 0.01 0.04 -0.75 4.36 3.66 3hjhA1 GLN 367 HB2 0.00 -0.04 0.20 -0.04 2.15 2.27 3hjhA1 GLN 367 HB3 0.00 0.04 0.00 -0.04 2.02 2.02 3hjhA1 GLN 367 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 3hjhA1 GLN 367 HG3 0.00 0.06 0.11 -0.04 2.39 2.52 3hjhA1 GLN 367 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 3hjhA1 GLN 367 HE22 -0.00 0.01 0.04 -0.04 7.69 7.70 3hjhA1 LYS 368 H 0.01 0.12 0.10 -0.55 8.42 8.09 3hjhA1 LYS 368 HA 0.01 0.15 0.63 -0.75 4.32 4.36 3hjhA1 LYS 368 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 3hjhA1 LYS 368 HB3 0.01 -0.08 0.19 -0.04 1.79 1.87 3hjhA1 LYS 368 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 3hjhA1 LYS 368 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 3hjhA1 LYS 368 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 3hjhA1 LYS 368 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 3hjhA1 LYS 368 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3hjhA1 LYS 368 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 3hjhA1 ALA 369 H 0.01 0.18 0.07 -0.55 8.40 8.11 3hjhA1 ALA 369 HA 0.01 0.21 0.65 -0.75 4.34 4.46 3hjhA1 ALA 369 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 3hjhA1 PRO 370 HA 0.01 0.14 0.27 -0.51 4.44 4.35 3hjhA1 PRO 370 HB2 0.01 0.04 -0.03 -0.04 2.28 2.25 3hjhA1 PRO 370 HB3 0.01 0.16 -0.03 -0.04 2.02 2.12 3hjhA1 PRO 370 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 3hjhA1 PRO 370 HG3 0.00 0.11 0.01 -0.04 2.03 2.11 3hjhA1 PRO 370 HD2 0.01 0.20 -0.05 -0.04 3.68 3.80 3hjhA1 PRO 370 HD3 0.01 0.08 -0.34 -0.04 3.65 3.35 3hjhA1 LEU 371 H 0.01 0.20 -0.01 -0.55 8.37 8.03 3hjhA1 LEU 371 HA 0.02 0.17 0.62 -0.75 4.35 4.41 3hjhA1 LEU 371 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 3hjhA1 LEU 371 HB3 0.03 -0.01 0.17 -0.04 1.64 1.79 3hjhA1 LEU 371 HG 0.01 0.03 -0.00 -0.04 1.64 1.63 3hjhA1 LEU 371 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 3hjhA1 LEU 371 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 3hjhA1 ASP 372 H 0.02 0.38 -0.69 -0.55 8.40 7.56 3hjhA1 ASP 372 HA 0.03 0.05 0.27 -0.75 4.63 4.23 3hjhA1 ASP 372 HB2 0.02 -0.00 0.02 -0.04 2.71 2.70 3hjhA1 ASP 372 HB3 0.02 0.08 0.05 -0.04 2.70 2.80 3hjhA1 ALA 373 H 0.03 0.21 -0.22 -0.55 8.40 7.88 3hjhA1 ALA 373 HA 0.05 0.08 0.49 -0.75 4.34 4.22 3hjhA1 ALA 373 HB3 0.02 0.10 0.02 -0.04 1.41 1.52 3hjhA1 LEU 374 H 0.05 0.12 -0.15 -0.55 8.37 7.84 3hjhA1 LEU 374 HA 0.11 0.06 0.49 -0.75 4.35 4.25 3hjhA1 LEU 374 HB2 0.06 0.02 0.12 -0.04 1.64 1.80 3hjhA1 LEU 374 HB3 0.09 0.07 0.00 -0.04 1.64 1.76 3hjhA1 LEU 374 HG 0.11 0.02 0.03 -0.04 1.64 1.75 3hjhA1 LEU 374 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.97 3hjhA1 LEU 374 HD23 0.26 -0.01 0.03 -0.04 0.89 1.13 3hjhA1 ARG 375 H 0.07 0.41 -0.33 -0.55 8.46 8.06 3hjhA1 ARG 375 HA 0.09 0.06 0.29 -0.75 4.34 4.02 3hjhA1 ARG 375 HB2 0.05 0.02 0.03 -0.04 1.90 1.96 3hjhA1 ARG 375 HB3 0.05 0.06 0.15 -0.04 1.80 2.03 3hjhA1 ARG 375 HG2 0.04 0.01 -0.27 -0.04 1.67 1.41 3hjhA1 ARG 375 HG3 0.04 0.02 -0.03 -0.04 1.67 1.66 3hjhA1 ARG 375 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.11 3hjhA1 ARG 375 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.15 3hjhA1 LYS 376 H 0.08 0.50 -0.02 -0.55 8.42 8.42 3hjhA1 LYS 376 HA 0.06 0.03 0.36 -0.75 4.32 4.01 3hjhA1 LYS 376 HB2 0.08 0.09 0.12 -0.04 1.87 2.13 3hjhA1 LYS 376 HB3 0.07 -0.03 0.01 -0.04 1.79 1.80 3hjhA1 LYS 376 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 3hjhA1 LYS 376 HG3 0.05 0.17 0.12 -0.04 1.46 1.76 3hjhA1 LYS 376 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 3hjhA1 LYS 376 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3hjhA1 LYS 376 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 3hjhA1 LYS 376 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 3hjhA1 PHE 377 H 0.23 0.33 -0.47 -0.55 8.34 7.87 3hjhA1 PHE 377 HA 0.06 0.02 0.48 -0.75 4.62 4.43 3hjhA1 PHE 377 HB2 0.02 0.01 0.06 -0.04 3.15 3.20 3hjhA1 PHE 377 HB3 0.03 0.12 0.12 -0.04 3.06 3.29 3hjhA1 PHE 377 HD2 -0.01 0.02 -0.09 -0.04 7.28 7.16 3hjhA1 PHE 377 HE2 -0.22 -0.02 -0.08 -0.04 7.38 7.02 3hjhA1 PHE 377 HZ -0.84 -0.02 -0.08 -0.04 7.32 6.33 3hjhA1 LEU 378 H 0.20 0.51 -0.03 -0.55 8.37 8.50 3hjhA1 LEU 378 HA -0.03 0.04 0.42 -0.75 4.35 4.03 3hjhA1 LEU 378 HB2 0.12 0.11 0.16 -0.04 1.64 1.98 3hjhA1 LEU 378 HB3 0.10 -0.00 0.04 -0.04 1.64 1.75 3hjhA1 LEU 378 HG 0.32 0.08 0.11 -0.04 1.64 2.11 3hjhA1 LEU 378 HD13 0.23 -0.03 -0.04 -0.04 0.93 1.04 3hjhA1 LEU 378 HD23 0.26 -0.02 0.01 -0.04 0.89 1.10 3hjhA1 GLU 379 H 0.03 0.29 -0.32 -0.55 8.60 8.06 3hjhA1 GLU 379 HA 0.01 0.09 0.50 -0.75 4.29 4.13 3hjhA1 GLU 379 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 3hjhA1 GLU 379 HB3 0.01 -0.06 0.00 -0.04 1.99 1.90 3hjhA1 GLU 379 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 3hjhA1 GLU 379 HG3 0.04 0.14 -0.01 -0.04 2.34 2.47 3hjhA1 THR 380 H -0.05 0.24 -0.31 -0.55 8.28 7.61 3hjhA1 THR 380 HA -0.03 0.04 0.47 -0.75 4.39 4.11 3hjhA1 THR 380 HB -0.03 0.08 0.18 -0.04 4.32 4.50 3hjhA1 THR 380 HG23 0.00 -0.05 -0.03 -0.04 1.22 1.10 3hjhA1 PHE 381 H -0.15 0.44 -0.07 -0.55 8.34 8.01 3hjhA1 PHE 381 HA -0.21 -0.04 0.45 -0.75 4.62 4.07 3hjhA1 PHE 381 HB2 -1.12 -0.00 0.07 -0.04 3.15 2.05 3hjhA1 PHE 381 HB3 -0.55 0.07 0.10 -0.04 3.06 2.63 3hjhA1 PHE 381 HD2 -0.13 0.11 -0.17 -0.04 7.28 7.05 3hjhA1 PHE 381 HE2 0.05 0.09 -0.27 -0.04 7.38 7.20 3hjhA1 PHE 381 HZ 0.06 -0.08 -0.60 -0.04 7.32 6.67 3hjhA1 ASP 382 H -0.54 0.08 0.12 -0.55 8.40 7.51 3hjhA1 ASP 382 HA -0.12 0.25 0.70 -0.75 4.63 4.71 3hjhA1 ASP 382 HB2 -0.21 -0.05 0.13 -0.04 2.71 2.54 3hjhA1 ASP 382 HB3 -0.12 -0.05 0.20 -0.04 2.70 2.70 3hjhA1 GLY 383 H -0.46 0.07 -0.31 -0.55 8.43 7.18 3hjhA1 GLY 383 HA2 -0.04 0.20 0.71 -0.51 4.01 4.38 3hjhA1 GLY 383 HA3 -0.06 0.35 0.48 -0.51 4.01 4.27 3hjhA1 PRO 384 HA 0.25 0.29 0.32 -0.51 4.44 4.78 3hjhA1 PRO 384 HB2 0.14 -0.14 -0.10 -0.04 2.28 2.13 3hjhA1 PRO 384 HB3 0.29 -0.06 -0.20 -0.04 2.02 2.00 3hjhA1 PRO 384 HG2 0.08 0.09 -0.03 -0.04 2.03 2.12 3hjhA1 PRO 384 HG3 0.13 -0.01 -0.46 -0.04 2.03 1.64 3hjhA1 PRO 384 HD2 0.15 0.15 0.25 -0.04 3.68 4.19 3hjhA1 PRO 384 HD3 0.08 0.19 0.30 -0.04 3.65 4.18 3hjhA1 VAL 385 H 0.20 0.54 0.30 -0.55 8.24 8.73 3hjhA1 VAL 385 HA -0.02 0.16 0.91 -0.75 4.13 4.43 3hjhA1 VAL 385 HB 0.03 -0.00 0.18 -0.04 2.12 2.28 3hjhA1 VAL 385 HG13 -0.38 -0.05 -0.21 -0.04 0.97 0.28 3hjhA1 VAL 385 HG23 0.02 0.05 -0.12 -0.04 0.95 0.86 3hjhA1 VAL 386 H -0.11 0.74 0.24 -0.55 8.24 8.56 3hjhA1 VAL 386 HA 0.15 0.12 0.84 -0.75 4.13 4.49 3hjhA1 VAL 386 HB -0.01 -0.09 0.09 -0.04 2.12 2.07 3hjhA1 VAL 386 HG13 0.09 -0.01 -0.34 -0.04 0.97 0.67 3hjhA1 VAL 386 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 3hjhA1 PHE 387 H 0.25 0.61 0.25 -0.55 8.34 8.89 3hjhA1 PHE 387 HA -0.01 0.17 0.85 -0.75 4.62 4.87 3hjhA1 PHE 387 HB2 0.03 0.09 0.24 -0.04 3.15 3.46 3hjhA1 PHE 387 HB3 0.00 -0.05 0.05 -0.04 3.06 3.02 3hjhA1 PHE 387 HD2 0.01 0.10 0.04 -0.04 7.28 7.39 3hjhA1 PHE 387 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 3hjhA1 PHE 387 HZ 0.06 0.04 -0.04 -0.04 7.32 7.34 3hjhA1 SER 388 H 0.09 0.75 0.40 -0.55 8.46 9.15 3hjhA1 SER 388 HA 0.05 0.31 0.97 -0.75 4.49 5.06 3hjhA1 SER 388 HB2 0.02 0.01 -0.22 -0.04 3.95 3.71 3hjhA1 SER 388 HB3 0.01 -0.14 -0.10 -0.04 3.93 3.66 3hjhA1 VAL 389 H 0.01 0.56 0.33 -0.55 8.24 8.59 3hjhA1 VAL 389 HA 0.00 0.01 0.91 -0.75 4.13 4.30 3hjhA1 VAL 389 HB 0.03 0.04 -0.29 -0.04 2.12 1.86 3hjhA1 VAL 389 HG13 0.01 0.07 -0.08 -0.04 0.97 0.93 3hjhA1 VAL 389 HG23 -0.00 -0.03 -0.10 -0.04 0.95 0.78 3hjhA1 GLU 390 H -0.01 0.08 0.18 -0.55 8.60 8.29 3hjhA1 GLU 390 HA -0.03 0.33 0.24 -0.75 4.29 4.08 3hjhA1 GLU 390 HB2 -0.02 0.02 0.06 -0.04 2.09 2.10 3hjhA1 GLU 390 HB3 -0.03 0.05 0.09 -0.04 1.99 2.06 3hjhA1 GLU 390 HG2 -0.02 -0.04 0.11 -0.04 2.34 2.35 3hjhA1 GLU 390 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.20 3hjhA1 SER 391 H -0.01 0.04 -0.18 -0.55 8.46 7.75 3hjhA1 SER 391 HA -0.02 0.33 0.97 -0.75 4.49 5.02 3hjhA1 SER 391 HB2 -0.01 -0.24 0.10 -0.04 3.95 3.76 3hjhA1 SER 391 HB3 -0.01 0.18 0.00 -0.04 3.93 4.06 3hjhA1 GLU 392 H -0.01 0.21 0.14 -0.55 8.60 8.40 3hjhA1 GLU 392 HA -0.01 0.19 0.57 -0.75 4.29 4.29 3hjhA1 GLU 392 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 3hjhA1 GLU 392 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.98 3hjhA1 GLU 392 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.19 3hjhA1 GLU 392 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 3hjhA1 GLY 393 H -0.01 0.00 -0.10 -0.55 8.43 7.78 3hjhA1 GLY 393 HA2 -0.01 0.22 0.57 -0.51 4.01 4.29 3hjhA1 GLY 393 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 3hjhA1 ARG 394 H -0.01 0.09 -0.05 -0.55 8.46 7.94 3hjhA1 ARG 394 HA -0.01 -0.06 0.44 -0.75 4.34 3.95 3hjhA1 ARG 394 HB2 -0.01 0.08 0.14 -0.04 1.90 2.06 3hjhA1 ARG 394 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 3hjhA1 ARG 394 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 3hjhA1 ARG 394 HG3 -0.01 0.01 0.12 -0.04 1.67 1.75 3hjhA1 ARG 394 HD2 -0.01 0.05 0.04 -0.04 3.22 3.26 3hjhA1 ARG 394 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 3hjhA1 ARG 395 H -0.01 0.20 -0.97 -0.55 8.46 7.14 3hjhA1 ARG 395 HA -0.01 0.06 0.54 -0.75 4.34 4.18 3hjhA1 ARG 395 HB2 0.00 0.05 0.02 -0.04 1.90 1.93 3hjhA1 ARG 395 HB3 -0.00 0.17 -0.13 -0.04 1.80 1.80 3hjhA1 ARG 395 HG2 -0.00 0.01 -0.16 -0.04 1.67 1.47 3hjhA1 ARG 395 HG3 0.00 -0.03 0.06 -0.04 1.67 1.65 3hjhA1 ARG 395 HD2 0.02 0.02 -0.07 -0.04 3.22 3.15 3hjhA1 ARG 395 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 3hjhA1 GLU 396 H -0.02 -0.02 -0.37 -0.55 8.60 7.65 3hjhA1 GLU 396 HA -0.03 0.04 0.88 -0.75 4.29 4.43 3hjhA1 GLU 396 HB2 -0.01 0.18 0.07 -0.04 2.09 2.28 3hjhA1 GLU 396 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 3hjhA1 GLU 396 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.26 3hjhA1 GLU 396 HG3 -0.02 0.10 -0.14 -0.04 2.34 2.24 3hjhA1 ALA 397 H -0.02 0.01 0.09 -0.55 8.40 7.94 3hjhA1 ALA 397 HA -0.02 0.13 0.62 -0.75 4.34 4.32 3hjhA1 ALA 397 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 3hjhA1 LEU 398 H -0.04 0.17 -0.28 -0.55 8.37 7.68 3hjhA1 LEU 398 HA -0.08 0.18 0.67 -0.75 4.35 4.37 3hjhA1 LEU 398 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 3hjhA1 LEU 398 HB3 -0.07 0.04 -0.03 -0.04 1.64 1.54 3hjhA1 LEU 398 HG -0.06 -0.04 -0.04 -0.04 1.64 1.46 3hjhA1 LEU 398 HD13 -0.21 0.02 -0.13 -0.04 0.93 0.57 3hjhA1 LEU 398 HD23 -0.23 0.00 -0.05 -0.04 0.89 0.57 3hjhA1 GLY 399 H -0.06 0.09 -0.45 -0.55 8.43 7.47 3hjhA1 GLY 399 HA2 -0.10 0.09 0.29 -0.51 4.01 3.77 3hjhA1 GLY 399 HA3 -0.05 0.29 0.40 -0.51 4.01 4.14 3hjhA1 GLU 400 H -0.04 0.37 -0.01 -0.55 8.60 8.38 3hjhA1 GLU 400 HA -0.03 0.10 0.68 -0.75 4.29 4.28 3hjhA1 GLU 400 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 3hjhA1 GLU 400 HB3 -0.02 0.02 0.14 -0.04 1.99 2.08 3hjhA1 GLU 400 HG2 -0.03 0.04 -0.11 -0.04 2.34 2.20 3hjhA1 GLU 400 HG3 -0.02 -0.04 -0.29 -0.04 2.34 1.95 3hjhA1 LEU 401 H -0.06 0.14 -0.57 -0.55 8.37 7.34 3hjhA1 LEU 401 HA -0.04 0.04 0.50 -0.75 4.35 4.10 3hjhA1 LEU 401 HB2 -0.04 0.07 0.12 -0.04 1.64 1.74 3hjhA1 LEU 401 HB3 -0.07 0.14 0.16 -0.04 1.64 1.82 3hjhA1 LEU 401 HG -0.06 -0.01 -0.08 -0.04 1.64 1.45 3hjhA1 LEU 401 HD13 -0.03 -0.02 0.07 -0.04 0.93 0.91 3hjhA1 LEU 401 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 3hjhA1 LEU 402 H -0.10 0.27 -0.25 -0.55 8.37 7.75 3hjhA1 LEU 402 HA -0.11 0.03 0.57 -0.75 4.35 4.09 3hjhA1 LEU 402 HB2 -0.19 0.02 0.05 -0.04 1.64 1.48 3hjhA1 LEU 402 HB3 -0.14 0.18 -0.04 -0.04 1.64 1.59 3hjhA1 LEU 402 HG -0.31 -0.00 -0.00 -0.04 1.64 1.29 3hjhA1 LEU 402 HD13 -0.29 -0.00 -0.09 -0.04 0.93 0.50 3hjhA1 LEU 402 HD23 -1.03 -0.02 -0.11 -0.04 0.89 -0.30 3hjhA1 ALA 403 H -0.05 0.22 -0.26 -0.55 8.40 7.76 3hjhA1 ALA 403 HA -0.03 0.14 0.49 -0.75 4.34 4.19 3hjhA1 ALA 403 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 3hjhA1 ARG 404 H -0.03 0.23 -0.64 -0.55 8.46 7.46 3hjhA1 ARG 404 HA -0.01 0.06 0.50 -0.75 4.34 4.13 3hjhA1 ARG 404 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.87 3hjhA1 ARG 404 HB3 -0.02 0.14 0.11 -0.04 1.80 1.98 3hjhA1 ARG 404 HG2 -0.02 0.05 0.02 -0.04 1.67 1.68 3hjhA1 ARG 404 HG3 -0.01 0.03 -0.48 -0.04 1.67 1.17 3hjhA1 ARG 404 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3hjhA1 ARG 404 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 3hjhA1 ILE 405 H -0.02 0.29 -0.32 -0.55 8.25 7.64 3hjhA1 ILE 405 HA 0.00 0.19 0.81 -0.75 4.18 4.42 3hjhA1 ILE 405 HB 0.02 0.01 0.17 -0.04 1.89 2.05 3hjhA1 ILE 405 HG12 -0.02 0.01 0.05 -0.04 1.49 1.49 3hjhA1 ILE 405 HG13 -0.01 0.09 0.05 -0.04 1.21 1.30 3hjhA1 ILE 405 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3hjhA1 ILE 405 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 3hjhA1 LYS 406 H -0.01 0.30 -0.45 -0.55 8.42 7.71 3hjhA1 LYS 406 HA -0.01 0.04 0.22 -0.75 4.32 3.82 3hjhA1 LYS 406 HB2 0.00 0.10 -0.40 -0.04 1.87 1.54 3hjhA1 LYS 406 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 3hjhA1 LYS 406 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 3hjhA1 LYS 406 HG3 -0.00 -0.01 -0.12 -0.04 1.46 1.29 3hjhA1 LYS 406 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.59 3hjhA1 LYS 406 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 3hjhA1 LYS 406 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 3hjhA1 LYS 406 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3hjhA1 ILE 407 H -0.01 0.28 -0.47 -0.55 8.25 7.49 3hjhA1 ILE 407 HA -0.00 0.11 0.82 -0.75 4.18 4.35 3hjhA1 ILE 407 HB -0.04 0.00 0.09 -0.04 1.89 1.90 3hjhA1 ILE 407 HG12 0.02 0.19 -0.09 -0.04 1.49 1.56 3hjhA1 ILE 407 HG13 0.06 -0.09 -0.01 -0.04 1.21 1.14 3hjhA1 ILE 407 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 3hjhA1 ILE 407 HD13 0.06 0.01 -0.06 -0.04 0.88 0.85 3hjhA1 ALA 408 H -0.02 0.21 -0.03 -0.55 8.40 8.01 3hjhA1 ALA 408 HA -0.03 0.20 0.74 -0.75 4.34 4.49 3hjhA1 ALA 408 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 3hjhA1 PRO 409 HA -0.03 0.13 0.16 -0.51 4.44 4.19 3hjhA1 PRO 409 HB2 0.03 -0.04 -0.08 -0.04 2.28 2.15 3hjhA1 PRO 409 HB3 0.11 0.05 -0.34 -0.04 2.02 1.80 3hjhA1 PRO 409 HG2 -0.09 -0.05 -0.06 -0.04 2.03 1.78 3hjhA1 PRO 409 HG3 -0.02 0.03 -0.11 -0.04 2.03 1.88 3hjhA1 PRO 409 HD2 -0.05 0.10 0.03 -0.04 3.68 3.72 3hjhA1 PRO 409 HD3 -0.06 0.22 -0.56 -0.04 3.65 3.22 3hjhA1 GLN 410 H -0.14 0.31 0.38 -0.55 8.47 8.48 3hjhA1 GLN 410 HA 0.02 0.06 0.69 -0.75 4.36 4.37 3hjhA1 GLN 410 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 3hjhA1 GLN 410 HB3 0.06 -0.04 0.16 -0.04 2.02 2.16 3hjhA1 GLN 410 HG2 -0.17 0.09 0.24 -0.04 2.40 2.52 3hjhA1 GLN 410 HG3 -0.09 -0.04 0.11 -0.04 2.39 2.33 3hjhA1 GLN 410 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.86 3hjhA1 GLN 410 HE22 -0.03 0.13 -0.09 -0.04 7.69 7.66 3hjhA1 ARG 411 H 0.08 0.17 0.18 -0.55 8.46 8.34 3hjhA1 ARG 411 HA 0.14 0.12 1.17 -0.75 4.34 5.01 3hjhA1 ARG 411 HB2 0.06 0.09 0.08 -0.04 1.90 2.09 3hjhA1 ARG 411 HB3 0.05 0.03 -0.12 -0.04 1.80 1.73 3hjhA1 ARG 411 HG2 0.05 -0.01 -0.09 -0.04 1.67 1.57 3hjhA1 ARG 411 HG3 0.03 -0.02 -0.06 -0.04 1.67 1.58 3hjhA1 ARG 411 HD2 0.03 0.05 0.02 -0.04 3.22 3.28 3hjhA1 ARG 411 HD3 0.03 -0.02 0.07 -0.04 3.22 3.26 3hjhA1 ILE 412 H 0.10 0.50 0.32 -0.55 8.25 8.62 3hjhA1 ILE 412 HA 0.05 0.15 0.78 -0.75 4.18 4.41 3hjhA1 ILE 412 HB 0.01 -0.10 0.14 -0.04 1.89 1.91 3hjhA1 ILE 412 HG12 0.00 -0.19 -0.31 -0.04 1.49 0.95 3hjhA1 ILE 412 HG13 -0.12 0.11 -0.13 -0.04 1.21 1.03 3hjhA1 ILE 412 HG23 0.09 0.02 -0.29 -0.04 0.93 0.71 3hjhA1 ILE 412 HD13 0.08 0.05 -0.10 -0.04 0.88 0.86 3hjhA1 MET 413 H 0.02 0.16 0.12 -0.55 8.47 8.23 3hjhA1 MET 413 HA 0.00 0.20 0.85 -0.75 4.52 4.82 3hjhA1 MET 413 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 3hjhA1 MET 413 HB3 -0.01 0.06 0.19 -0.04 2.03 2.23 3hjhA1 MET 413 HG2 0.00 0.02 -0.02 -0.04 2.63 2.59 3hjhA1 MET 413 HG3 0.01 -0.04 -0.32 -0.04 2.56 2.17 3hjhA1 MET 413 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 3hjhA1 ARG 414 H 0.02 0.16 -0.09 -0.55 8.46 8.00 3hjhA1 ARG 414 HA 0.07 0.22 0.67 -0.75 4.34 4.54 3hjhA1 ARG 414 HB2 0.02 -0.06 -0.07 -0.04 1.90 1.75 3hjhA1 ARG 414 HB3 0.03 -0.12 -0.09 -0.04 1.80 1.57 3hjhA1 ARG 414 HG2 0.04 0.30 0.02 -0.04 1.67 1.98 3hjhA1 ARG 414 HG3 0.03 -0.00 -0.09 -0.04 1.67 1.57 3hjhA1 ARG 414 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 3hjhA1 ARG 414 HD3 0.06 -0.05 0.06 -0.04 3.22 3.25 3hjhA1 LEU 415 H 0.12 0.27 0.08 -0.55 8.37 8.29 3hjhA1 LEU 415 HA 0.03 0.09 0.32 -0.75 4.35 4.04 3hjhA1 LEU 415 HB2 0.14 0.03 0.11 -0.04 1.64 1.88 3hjhA1 LEU 415 HB3 0.08 0.08 -0.10 -0.04 1.64 1.65 3hjhA1 LEU 415 HG 0.11 0.04 -0.07 -0.04 1.64 1.68 3hjhA1 LEU 415 HD13 0.23 0.00 -0.14 -0.04 0.93 0.97 3hjhA1 LEU 415 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 3hjhA1 ASP 416 H 0.04 0.08 -0.20 -0.55 8.40 7.77 3hjhA1 ASP 416 HA 0.00 0.18 0.37 -0.75 4.63 4.43 3hjhA1 ASP 416 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 3hjhA1 ASP 416 HB3 0.04 0.02 0.04 -0.04 2.70 2.75 3hjhA1 GLU 417 H -0.04 0.22 -0.64 -0.55 8.60 7.61 3hjhA1 GLU 417 HA -0.02 0.14 0.65 -0.75 4.29 4.30 3hjhA1 GLU 417 HB2 -0.07 0.12 0.00 -0.04 2.09 2.11 3hjhA1 GLU 417 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.97 3hjhA1 GLU 417 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 3hjhA1 GLU 417 HG3 0.00 -0.09 -0.09 -0.04 2.34 2.12 3hjhA1 ALA 418 H -0.16 0.39 -0.32 -0.55 8.40 7.77 3hjhA1 ALA 418 HA -0.84 0.03 0.46 -0.75 4.34 3.24 3hjhA1 ALA 418 HB3 -0.38 0.02 0.01 -0.04 1.41 1.01 3hjhA1 SER 419 H 0.06 0.22 0.16 -0.55 8.46 8.36 3hjhA1 SER 419 HA 0.03 0.16 0.60 -0.75 4.49 4.53 3hjhA1 SER 419 HB2 0.08 -0.06 -0.02 -0.04 3.95 3.91 3hjhA1 SER 419 HB3 0.04 -0.01 0.07 -0.04 3.93 3.98 3hjhA1 ASP 420 H 0.05 0.16 0.16 -0.55 8.40 8.22 3hjhA1 ASP 420 HA 0.03 0.07 0.35 -0.75 4.63 4.33 3hjhA1 ASP 420 HB2 0.07 0.07 -0.26 -0.04 2.71 2.55 3hjhA1 ASP 420 HB3 0.03 0.01 0.09 -0.04 2.70 2.79 3hjhA1 ARG 421 H 0.05 0.04 0.10 -0.55 8.46 8.10 3hjhA1 ARG 421 HA 0.08 0.28 0.56 -0.75 4.34 4.50 3hjhA1 ARG 421 HB2 0.01 -0.08 -0.08 -0.04 1.90 1.70 3hjhA1 ARG 421 HB3 0.02 -0.06 0.06 -0.04 1.80 1.77 3hjhA1 ARG 421 HG2 0.03 0.17 0.01 -0.04 1.67 1.85 3hjhA1 ARG 421 HG3 -0.02 0.02 -0.22 -0.04 1.67 1.41 3hjhA1 ARG 421 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.14 3hjhA1 ARG 421 HD3 -0.01 -0.11 0.00 -0.04 3.22 3.06 3hjhA1 GLY 422 H 0.18 0.32 -0.08 -0.55 8.43 8.30 3hjhA1 GLY 422 HA2 -0.11 -0.01 0.37 -0.51 4.01 3.76 3hjhA1 GLY 422 HA3 -0.21 0.02 0.30 -0.51 4.01 3.61 3hjhA1 ARG 423 H -0.26 0.10 0.25 -0.55 8.46 8.00 3hjhA1 ARG 423 HA 0.06 0.29 0.98 -0.75 4.34 4.91 3hjhA1 ARG 423 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.92 3hjhA1 ARG 423 HB3 0.14 -0.04 0.03 -0.04 1.80 1.88 3hjhA1 ARG 423 HG2 0.17 -0.05 0.04 -0.04 1.67 1.79 3hjhA1 ARG 423 HG3 0.17 0.02 0.15 -0.04 1.67 1.96 3hjhA1 ARG 423 HD2 0.04 0.06 -0.40 -0.04 3.22 2.87 3hjhA1 ARG 423 HD3 0.04 -0.05 0.00 -0.04 3.22 3.16 3hjhA1 TYR 424 H 0.25 0.47 0.41 -0.55 8.29 8.87 3hjhA1 TYR 424 HA 0.09 0.37 1.03 -0.75 4.56 5.29 3hjhA1 TYR 424 HB2 0.07 -0.04 -0.10 -0.04 3.06 2.95 3hjhA1 TYR 424 HB3 0.07 -0.07 0.00 -0.04 2.98 2.93 3hjhA1 TYR 424 HD2 0.06 0.05 -0.34 -0.04 7.15 6.87 3hjhA1 TYR 424 HE2 0.05 0.07 -0.15 -0.04 6.85 6.78 3hjhA1 LEU 425 H 0.23 0.31 0.33 -0.55 8.37 8.69 3hjhA1 LEU 425 HA 0.18 0.18 0.99 -0.75 4.35 4.94 3hjhA1 LEU 425 HB2 0.09 0.05 -0.21 -0.04 1.64 1.54 3hjhA1 LEU 425 HB3 0.08 -0.06 0.02 -0.04 1.64 1.64 3hjhA1 LEU 425 HG 0.03 0.04 -0.03 -0.04 1.64 1.64 3hjhA1 LEU 425 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 3hjhA1 LEU 425 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.89 3hjhA1 MET 426 H 0.09 0.61 0.34 -0.55 8.47 8.97 3hjhA1 MET 426 HA 0.03 0.28 0.97 -0.75 4.52 5.05 3hjhA1 MET 426 HB2 0.06 0.04 -0.08 -0.04 2.15 2.13 3hjhA1 MET 426 HB3 -0.00 -0.08 -0.17 -0.04 2.03 1.74 3hjhA1 MET 426 HG2 0.01 0.11 0.03 -0.04 2.63 2.74 3hjhA1 MET 426 HG3 0.06 0.01 -0.22 -0.04 2.56 2.36 3hjhA1 MET 426 HE3 0.03 -0.02 -0.31 -0.04 2.10 1.77 3hjhA1 ILE 427 H -0.02 0.26 0.17 -0.55 8.25 8.11 3hjhA1 ILE 427 HA -0.02 0.33 1.05 -0.75 4.18 4.79 3hjhA1 ILE 427 HB -0.03 0.01 0.07 -0.04 1.89 1.91 3hjhA1 ILE 427 HG12 -0.00 0.07 -0.20 -0.04 1.49 1.32 3hjhA1 ILE 427 HG13 0.01 -0.07 -0.36 -0.04 1.21 0.75 3hjhA1 ILE 427 HG23 -0.02 -0.02 -0.39 -0.04 0.93 0.46 3hjhA1 ILE 427 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 3hjhA1 GLY 428 H -0.05 0.59 0.20 -0.55 8.43 8.63 3hjhA1 GLY 428 HA2 -0.09 0.11 0.32 -0.51 4.01 3.83 3hjhA1 GLY 428 HA3 -0.16 0.07 0.44 -0.51 4.01 3.84 3hjhA1 ALA 429 H -0.12 0.28 0.06 -0.55 8.40 8.08 3hjhA1 ALA 429 HA -0.05 0.13 0.24 -0.75 4.34 3.91 3hjhA1 ALA 429 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.28 3hjhA1 ALA 430 H -0.06 0.09 -0.44 -0.55 8.40 7.44 3hjhA1 ALA 430 HA 0.06 -0.06 0.28 -0.75 4.34 3.87 3hjhA1 ALA 430 HB3 0.11 0.02 -0.10 -0.04 1.41 1.41 3hjhA1 GLU 431 H 0.02 0.01 0.18 -0.55 8.60 8.26 3hjhA1 GLU 431 HA -0.11 0.16 0.47 -0.75 4.29 4.05 3hjhA1 GLU 431 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 3hjhA1 GLU 431 HB3 -0.17 -0.01 -0.03 -0.04 1.99 1.73 3hjhA1 GLU 431 HG2 -0.11 -0.02 0.03 -0.04 2.34 2.20 3hjhA1 GLU 431 HG3 -0.06 0.16 0.02 -0.04 2.34 2.41 3hjhA1 HIS 432 H 0.06 0.08 0.14 -0.55 8.41 8.14 3hjhA1 HIS 432 HA -0.02 0.14 0.88 -0.75 4.63 4.88 3hjhA1 HIS 432 HB2 0.01 -0.10 0.08 -0.04 3.26 3.21 3hjhA1 HIS 432 HB3 0.01 0.12 0.03 -0.04 3.20 3.31 3hjhA1 HIS 432 HD2 0.00 -0.04 -0.07 -0.04 6.97 6.82 3hjhA1 HIS 432 HE1 -0.01 0.15 -0.13 -0.04 7.75 7.71 3hjhA1 GLY 433 H 0.08 0.12 0.13 -0.55 8.43 8.22 3hjhA1 GLY 433 HA2 -0.21 0.08 0.32 -0.51 4.01 3.69 3hjhA1 GLY 433 HA3 -0.17 0.22 0.35 -0.51 4.01 3.90 3hjhA1 PHE 434 H -0.47 0.58 0.40 -0.55 8.34 8.29 3hjhA1 PHE 434 HA 0.01 0.08 0.50 -0.75 4.62 4.46 3hjhA1 PHE 434 HB2 0.18 0.03 0.02 -0.04 3.15 3.34 3hjhA1 PHE 434 HB3 0.01 0.11 -0.14 -0.04 3.06 3.00 3hjhA1 PHE 434 HD2 0.06 -0.04 -0.35 -0.04 7.28 6.91 3hjhA1 PHE 434 HE2 -0.01 0.03 -0.26 -0.04 7.38 7.11 3hjhA1 PHE 434 HZ -0.05 0.07 -0.15 -0.04 7.32 7.15 3hjhA1 VAL 435 H 0.30 0.63 0.22 -0.55 8.24 8.84 3hjhA1 VAL 435 HA 0.20 0.24 0.86 -0.75 4.13 4.67 3hjhA1 VAL 435 HB 0.17 -0.05 0.12 -0.04 2.12 2.32 3hjhA1 VAL 435 HG13 0.29 0.01 -0.26 -0.04 0.97 0.97 3hjhA1 VAL 435 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.81 3hjhA1 ASP 436 H 0.40 0.59 0.15 -0.55 8.40 8.99 3hjhA1 ASP 436 HA -0.36 0.07 0.68 -0.75 4.63 4.26 3hjhA1 ASP 436 HB2 0.16 -0.01 0.08 -0.04 2.71 2.90 3hjhA1 ASP 436 HB3 0.13 0.00 0.24 -0.04 2.70 3.03 3hjhA1 THR 437 H -0.07 0.62 0.18 -0.55 8.28 8.46 3hjhA1 THR 437 HA 0.07 0.09 0.40 -0.75 4.39 4.20 3hjhA1 THR 437 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 3hjhA1 THR 437 HG23 0.08 0.02 0.03 -0.04 1.22 1.31 3hjhA1 VAL 438 H -0.15 0.05 -0.19 -0.55 8.24 7.40 3hjhA1 VAL 438 HA -0.05 0.15 0.64 -0.75 4.13 4.12 3hjhA1 VAL 438 HB -0.16 -0.05 0.10 -0.04 2.12 1.97 3hjhA1 VAL 438 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.73 3hjhA1 VAL 438 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 3hjhA1 ARG 439 H -0.09 -0.02 -0.08 -0.55 8.46 7.72 3hjhA1 ARG 439 HA -0.02 0.18 0.61 -0.75 4.34 4.36 3hjhA1 ARG 439 HB2 0.01 -0.07 0.00 -0.04 1.90 1.79 3hjhA1 ARG 439 HB3 0.01 0.07 0.04 -0.04 1.80 1.89 3hjhA1 ARG 439 HG2 -0.03 0.07 -0.06 -0.04 1.67 1.61 3hjhA1 ARG 439 HG3 -0.07 -0.08 -0.01 -0.04 1.67 1.46 3hjhA1 ARG 439 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 3hjhA1 ARG 439 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 3hjhA1 ASN 440 H 0.02 0.07 -0.38 -0.55 8.53 7.70 3hjhA1 ASN 440 HA 0.10 -0.01 0.24 -0.75 4.76 4.34 3hjhA1 ASN 440 HB2 -0.05 0.01 -0.23 -0.04 2.88 2.58 3hjhA1 ASN 440 HB3 -0.03 0.19 0.10 -0.04 2.79 3.02 3hjhA1 ASN 440 HD21 -0.27 0.04 -0.33 -0.04 7.03 6.42 3hjhA1 ASN 440 HD22 -0.11 0.03 0.08 -0.04 7.74 7.70 3hjhA1 LEU 441 H 0.21 0.22 0.06 -0.55 8.37 8.32 3hjhA1 LEU 441 HA 0.33 0.45 0.85 -0.75 4.35 5.22 3hjhA1 LEU 441 HB2 0.13 0.15 -0.20 -0.04 1.64 1.69 3hjhA1 LEU 441 HB3 0.19 -0.21 -0.06 -0.04 1.64 1.52 3hjhA1 LEU 441 HG 0.12 0.19 -0.10 -0.04 1.64 1.82 3hjhA1 LEU 441 HD13 0.07 0.00 -0.09 -0.04 0.93 0.86 3hjhA1 LEU 441 HD23 0.17 -0.08 -0.47 -0.04 0.89 0.46 3hjhA1 ALA 442 H 0.07 0.75 0.29 -0.55 8.40 8.96 3hjhA1 ALA 442 HA -0.05 0.12 1.07 -0.75 4.34 4.73 3hjhA1 ALA 442 HB3 -0.45 0.01 0.03 -0.04 1.41 0.97 3hjhA1 LEU 443 H -0.52 0.35 0.25 -0.55 8.37 7.90 3hjhA1 LEU 443 HA -0.26 0.37 0.86 -0.75 4.35 4.57 3hjhA1 LEU 443 HB2 -0.68 0.04 -0.02 -0.04 1.64 0.94 3hjhA1 LEU 443 HB3 -1.22 -0.21 0.11 -0.04 1.64 0.28 3hjhA1 LEU 443 HG -0.19 -0.04 -0.26 -0.04 1.64 1.10 3hjhA1 LEU 443 HD13 0.01 0.08 -0.13 -0.04 0.93 0.85 3hjhA1 LEU 443 HD23 -0.06 -0.03 -0.16 -0.04 0.89 0.60 3hjhA1 ILE 444 H -0.27 0.76 0.19 -0.55 8.25 8.39 3hjhA1 ILE 444 HA -0.20 0.04 0.93 -0.75 4.18 4.19 3hjhA1 ILE 444 HB -0.55 0.01 0.04 -0.04 1.89 1.36 3hjhA1 ILE 444 HG12 -0.37 0.01 -0.08 -0.04 1.49 1.01 3hjhA1 ILE 444 HG13 -0.38 -0.05 -0.52 -0.04 1.21 0.21 3hjhA1 ILE 444 HG23 0.00 0.00 -0.15 -0.04 0.93 0.74 3hjhA1 ILE 444 HD13 -0.39 0.02 -0.12 -0.04 0.88 0.36 3hjhA1 CYS 445 H -0.06 0.02 0.07 -0.55 8.50 7.98 3hjhA1 CYS 445 HA 0.01 0.35 0.85 -0.75 4.58 5.04 3hjhA1 CYS 445 HB2 -0.04 -0.08 -0.08 -0.04 2.97 2.73 3hjhA1 CYS 445 HB3 -0.04 0.16 0.01 -0.04 2.97 3.05 3hjhA1 GLU 446 H 0.00 0.34 0.27 -0.55 8.60 8.66 3hjhA1 GLU 446 HA 0.03 0.11 0.38 -0.75 4.29 4.06 3hjhA1 GLU 446 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.19 3hjhA1 GLU 446 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 3hjhA1 GLU 446 HG2 0.01 0.05 0.12 -0.04 2.34 2.47 3hjhA1 GLU 446 HG3 0.01 0.21 0.34 -0.04 2.34 2.86 3hjhA1 SER 447 H -0.06 0.19 -0.16 -0.55 8.46 7.88 3hjhA1 SER 447 HA -0.02 0.05 0.38 -0.75 4.49 4.14 3hjhA1 SER 447 HB2 -0.36 0.03 0.00 -0.04 3.95 3.58 3hjhA1 SER 447 HB3 -0.15 -0.02 0.12 -0.04 3.93 3.84 3hjhA1 ASP 448 H 0.03 0.28 -0.33 -0.55 8.40 7.83 3hjhA1 ASP 448 HA 0.08 0.10 0.62 -0.75 4.63 4.68 3hjhA1 ASP 448 HB2 -0.01 0.16 0.07 -0.04 2.71 2.89 3hjhA1 ASP 448 HB3 -0.03 0.06 0.06 -0.04 2.70 2.74 3hjhA1 LEU 449 H 0.02 0.25 -0.21 -0.55 8.37 7.89 3hjhA1 LEU 449 HA 0.01 0.20 0.55 -0.75 4.35 4.36 3hjhA1 LEU 449 HB2 0.02 0.09 0.12 -0.04 1.64 1.82 3hjhA1 LEU 449 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 3hjhA1 LEU 449 HG 0.07 0.04 -0.02 -0.04 1.64 1.68 3hjhA1 LEU 449 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.92 3hjhA1 LEU 449 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 3hjhA1 LEU 450 H 0.02 0.24 -0.18 -0.55 8.37 7.90 3hjhA1 LEU 450 HA 0.01 0.13 0.45 -0.75 4.35 4.18 3hjhA1 LEU 450 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 3hjhA1 LEU 450 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 3hjhA1 LEU 450 HG 0.00 0.19 -0.00 -0.04 1.64 1.79 3hjhA1 LEU 450 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 3hjhA1 LEU 450 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.67