============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 10 1.000 93.594 40.581 24.741 -99.200 -91.000 PHE 11 1.000 89.409 31.421 20.749 -99.200 -91.000 PHE 13 1.000 92.992 27.284 21.892 -99.200 -91.000 TRP 18 1.040 94.311 17.676 19.707 -99.200 -91.000 TRP6 18 1.020 93.465 16.737 17.735 -99.200 -91.000 HIS 20 0.900 88.699 19.770 27.964 -99.200 -91.000 PHE 30 1.000 85.101 35.921 23.126 -99.200 -91.000 HIS 31 0.900 89.096 37.378 29.330 -99.200 -91.000 PHE 45 1.000 94.087 37.752 28.866 -99.200 -91.000 TYR 48 0.840 88.344 48.611 30.077 -99.200 -91.000 HIS 55 0.900 97.057 46.192 36.886 -99.200 -91.000 HIS 62 0.900 89.452 49.462 22.433 -99.200 -91.000 PHE 72 1.000 99.063 32.782 14.517 -99.200 -91.000 HIS 76 0.900 111.235 21.087 10.037 -99.200 -91.000 HIS 78 0.900 115.111 23.208 6.459 -99.200 -91.000 TYR 88 0.840 108.155 21.373 -12.507 -99.200 -91.000 TRP 95 1.040 113.106 20.764 -3.119 -99.200 -91.000 TRP6 95 1.020 113.279 20.712 -0.760 -99.200 -91.000 TYR 101 0.840 121.953 19.674 0.068 -99.200 -91.000 TYR 107 0.840 121.263 32.155 3.423 -99.200 -91.000 TYR 112 0.840 122.319 35.327 -0.726 -99.200 -91.000 PHE 120 1.000 113.735 32.470 8.882 -99.200 -91.000 PHE 135 1.000 115.910 21.688 10.818 -99.200 -91.000 PHE 147 1.000 121.169 31.386 17.919 -99.200 -91.000 PHE 171 1.000 125.113 22.784 2.657 -99.200 -91.000 PHE 178 1.000 127.297 19.617 14.259 -99.200 -91.000 TYR 179 0.840 132.692 18.899 20.656 -99.200 -91.000 TYR 189 0.840 125.296 33.650 18.860 -99.200 -91.000 HIS 190 0.900 120.880 26.992 25.500 -99.200 -91.000 TYR 197 0.840 123.464 25.772 19.154 -99.200 -91.000 PHE 203 1.000 119.019 14.367 5.299 -99.200 -91.000 PHE 205 1.000 120.137 9.781 2.022 -99.200 -91.000 HIS 220 0.900 127.846 13.513 28.992 -99.200 -91.000 HIS 222 0.900 127.315 22.824 26.069 -99.200 -91.000 TRP 226 1.040 114.523 23.150 22.843 -99.200 -91.000 TRP6 226 1.020 115.115 24.556 24.654 -99.200 -91.000 HIS 230 0.900 114.886 18.044 8.569 -99.200 -91.000 HIS 245 0.900 123.068 6.093 10.178 -99.200 -91.000 TYR 251 0.840 114.953 8.877 9.391 -99.200 -91.000 TYR 255 0.840 117.530 11.133 14.162 -99.200 -91.000 PHE 258 1.000 124.902 7.634 17.156 -99.200 -91.000 PHE 265 1.000 114.406 13.833 18.232 -99.200 -91.000 HIS 269 0.900 108.864 17.350 6.991 -99.200 -91.000 TYR 272 0.840 106.191 7.668 4.078 -99.200 -91.000 PHE 278 1.000 103.290 8.803 15.110 -99.200 -91.000 PHE 289 1.000 100.110 17.838 10.072 -99.200 -91.000 PHE 296 1.000 106.384 22.737 -3.578 -99.200 -91.000 PHE 302 1.000 102.025 13.822 11.741 -99.200 -91.000 HIS 312 0.900 100.219 3.927 23.632 -99.200 -91.000 PHE 317 1.000 99.435 21.448 13.739 -99.200 -91.000 PHE 327 1.000 108.990 32.651 4.927 -99.200 -91.000 TYR 336 0.840 89.190 21.035 7.696 -99.200 -91.000 TYR 367 0.840 86.725 25.740 20.155 -99.200 -91.000 PHE 370 1.000 93.669 30.046 14.735 -99.200 -91.000 TRP 371 1.040 96.353 23.432 22.762 -99.200 -91.000 TRP6 371 1.020 97.495 21.448 22.167 -99.200 -91.000 TYR 382 0.840 109.587 19.156 26.469 -99.200 -91.000 PHE 390 1.000 96.914 36.503 24.721 -99.200 -91.000 PHE 398 1.000 100.226 41.736 21.935 -99.200 -91.000 TRP 412 1.040 77.188 38.256 2.048 -99.200 -91.000 TRP6 412 1.020 76.286 36.781 0.439 -99.200 -91.000 HIS 413 0.900 82.821 31.970 5.664 -99.200 -91.000 PHE 431 1.000 87.235 25.352 9.877 -99.200 -91.000 TRP 444 1.040 101.146 44.406 18.963 -99.200 -91.000 TRP6 444 1.020 101.227 46.370 20.289 -99.200 -91.000 TYR 450 0.840 103.071 43.168 9.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oodA1 LEU 3 HA 0.02 -0.07 0.22 -0.75 4.35 3.77 2oodA1 LEU 3 HB2 0.02 0.02 0.09 -0.04 1.64 1.74 2oodA1 LEU 3 HB3 0.02 -0.02 0.01 -0.04 1.64 1.62 2oodA1 LEU 3 HG 0.02 -0.00 0.03 -0.04 1.64 1.64 2oodA1 LEU 3 HD13 0.02 0.00 -0.02 -0.04 0.93 0.88 2oodA1 LEU 3 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2oodA1 THR 4 H 0.03 0.19 0.18 -0.55 8.28 8.13 2oodA1 THR 4 HA 0.03 0.20 0.94 -0.75 4.39 4.80 2oodA1 THR 4 HB 0.03 0.03 -0.06 -0.04 4.32 4.28 2oodA1 THR 4 HG23 0.04 -0.02 0.00 -0.04 1.22 1.20 2oodA1 THR 5 H 0.03 0.21 0.15 -0.55 8.28 8.13 2oodA1 THR 5 HA 0.03 0.24 1.06 -0.75 4.39 4.96 2oodA1 THR 5 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 2oodA1 THR 5 HG23 -0.00 0.00 -0.29 -0.04 1.22 0.89 2oodA1 VAL 6 H 0.03 0.59 0.36 -0.55 8.24 8.68 2oodA1 VAL 6 HA 0.03 0.15 1.08 -0.75 4.13 4.63 2oodA1 VAL 6 HB 0.09 -0.05 -0.01 -0.04 2.12 2.10 2oodA1 VAL 6 HG13 0.12 0.02 0.02 -0.04 0.97 1.09 2oodA1 VAL 6 HG23 0.10 0.04 0.05 -0.04 0.95 1.09 2oodA1 GLY 7 H 0.01 0.59 0.17 -0.55 8.43 8.66 2oodA1 GLY 7 HA2 -0.08 0.17 1.07 -0.51 4.01 4.66 2oodA1 GLY 7 HA3 -0.05 0.03 0.20 -0.51 4.01 3.68 2oodA1 ILE 8 H -0.13 0.24 0.19 -0.55 8.25 8.00 2oodA1 ILE 8 HA -0.09 0.21 0.94 -0.75 4.18 4.48 2oodA1 ILE 8 HB -0.31 0.01 0.08 -0.04 1.89 1.62 2oodA1 ILE 8 HG12 -0.65 0.03 -0.11 -0.04 1.49 0.73 2oodA1 ILE 8 HG13 -0.36 0.01 -0.07 -0.04 1.21 0.74 2oodA1 ILE 8 HG23 -0.32 -0.00 -0.21 -0.04 0.93 0.36 2oodA1 ILE 8 HD13 -0.12 -0.04 -0.19 -0.04 0.88 0.50 2oodA1 ARG 9 H -0.01 0.67 0.41 -0.55 8.46 8.97 2oodA1 ARG 9 HA 0.12 0.41 1.17 -0.75 4.34 5.29 2oodA1 ARG 9 HB2 -0.07 -0.02 -0.14 -0.04 1.90 1.63 2oodA1 ARG 9 HB3 -0.11 -0.06 -0.05 -0.04 1.80 1.54 2oodA1 ARG 9 HG2 -0.27 0.00 -0.25 -0.04 1.67 1.12 2oodA1 ARG 9 HG3 -0.23 0.08 -0.02 -0.04 1.67 1.46 2oodA1 ARG 9 HD2 -0.72 0.01 -0.12 -0.04 3.22 2.35 2oodA1 ARG 9 HD3 -1.13 -0.03 -0.12 -0.04 3.22 1.90 2oodA1 GLY 10 H 0.06 0.49 0.33 -0.55 8.43 8.76 2oodA1 GLY 10 HA2 0.04 -0.04 0.37 -0.51 4.01 3.87 2oodA1 GLY 10 HA3 -0.19 0.26 0.73 -0.51 4.01 4.31 2oodA1 THR 11 H -0.16 0.19 0.27 -0.55 8.28 8.03 2oodA1 THR 11 HA -0.09 0.20 0.72 -0.75 4.39 4.47 2oodA1 THR 11 HB -0.03 0.26 0.43 -0.04 4.32 4.94 2oodA1 THR 11 HG23 0.16 -0.04 -0.03 -0.04 1.22 1.27 2oodA1 PHE 12 H 0.12 0.50 0.38 -0.55 8.34 8.78 2oodA1 PHE 12 HA 0.16 0.34 1.06 -0.75 4.62 5.42 2oodA1 PHE 12 HB2 0.24 -0.13 0.09 -0.04 3.15 3.31 2oodA1 PHE 12 HB3 0.46 0.02 -0.07 -0.04 3.06 3.43 2oodA1 PHE 12 HD2 -0.28 0.02 -0.09 -0.04 7.28 6.89 2oodA1 PHE 12 HE2 -0.58 0.07 -0.25 -0.04 7.38 6.58 2oodA1 PHE 12 HZ -0.45 -0.00 -0.30 -0.04 7.32 6.53 2oodA1 PHE 13 H 0.54 0.68 0.26 -0.55 8.34 9.26 2oodA1 PHE 13 HA 0.21 0.21 0.94 -0.75 4.62 5.23 2oodA1 PHE 13 HB2 0.19 -0.04 -0.22 -0.04 3.15 3.04 2oodA1 PHE 13 HB3 0.04 0.05 0.04 -0.04 3.06 3.16 2oodA1 PHE 13 HD2 -0.03 -0.01 -0.17 -0.04 7.28 7.02 2oodA1 PHE 13 HE2 -0.26 -0.00 -0.06 -0.04 7.38 7.02 2oodA1 PHE 13 HZ -0.32 -0.10 -0.09 -0.04 7.32 6.76 2oodA1 ASP 14 H -0.27 0.50 0.35 -0.55 8.40 8.43 2oodA1 ASP 14 HA -0.08 0.19 0.76 -0.75 4.63 4.75 2oodA1 ASP 14 HB2 -0.25 -0.02 0.34 -0.04 2.71 2.74 2oodA1 ASP 14 HB3 -0.31 0.11 -0.06 -0.04 2.70 2.40 2oodA1 PHE 15 H 0.17 0.22 0.31 -0.55 8.34 8.48 2oodA1 PHE 15 HA 0.03 0.24 1.26 -0.75 4.62 5.40 2oodA1 PHE 15 HB2 0.30 -0.05 0.19 -0.04 3.15 3.55 2oodA1 PHE 15 HB3 0.37 0.13 0.18 -0.04 3.06 3.69 2oodA1 PHE 15 HD2 0.19 0.06 -0.11 -0.04 7.28 7.39 2oodA1 PHE 15 HE2 0.44 -0.04 -0.20 -0.04 7.38 7.54 2oodA1 PHE 15 HZ 0.48 0.00 0.01 -0.04 7.32 7.77 2oodA1 VAL 16 H 0.20 0.68 0.36 -0.55 8.24 8.92 2oodA1 VAL 16 HA 0.14 0.18 0.89 -0.75 4.13 4.59 2oodA1 VAL 16 HB 0.08 -0.03 0.09 -0.04 2.12 2.21 2oodA1 VAL 16 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.76 2oodA1 VAL 16 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 2oodA1 ASP 17 H 0.25 0.29 0.29 -0.55 8.40 8.67 2oodA1 ASP 17 HA 0.18 0.13 0.51 -0.75 4.63 4.69 2oodA1 ASP 17 HB2 0.08 0.10 -0.30 -0.04 2.71 2.56 2oodA1 ASP 17 HB3 -0.00 -0.03 -0.12 -0.04 2.70 2.51 2oodA1 ASP 18 H -0.01 0.18 0.11 -0.55 8.40 8.13 2oodA1 ASP 18 HA -1.67 0.18 0.63 -0.75 4.63 3.02 2oodA1 ASP 18 HB2 -0.26 0.12 0.06 -0.04 2.71 2.59 2oodA1 ASP 18 HB3 -0.15 0.01 0.15 -0.04 2.70 2.67 2oodA1 PRO 19 HA -0.20 0.11 0.36 -0.51 4.44 4.21 2oodA1 PRO 19 HB2 -0.53 -0.00 -0.13 -0.04 2.28 1.58 2oodA1 PRO 19 HB3 -0.17 -0.05 -0.02 -0.04 2.02 1.73 2oodA1 PRO 19 HG2 -0.30 0.22 -0.30 -0.04 2.03 1.61 2oodA1 PRO 19 HG3 -0.12 0.10 -0.03 -0.04 2.03 1.94 2oodA1 PRO 19 HD2 -1.17 0.07 0.18 -0.04 3.68 2.72 2oodA1 PRO 19 HD3 -1.65 0.30 0.34 -0.04 3.65 2.61 2oodA1 TRP 20 H -0.38 0.16 -0.27 -0.55 7.97 6.94 2oodA1 TRP 20 HA -0.09 0.05 0.34 -0.75 4.62 4.17 2oodA1 TRP 20 HB2 -0.23 0.01 -0.04 -0.04 3.23 2.93 2oodA1 TRP 20 HB3 -0.10 0.10 0.02 -0.04 3.23 3.21 2oodA1 TRP 20 HD1 -0.66 -0.03 0.01 -0.04 7.22 6.50 2oodA1 TRP 20 HE1 0.22 0.05 -0.00 -0.04 10.20 10.43 2oodA1 TRP 20 HE3 -0.02 -0.05 0.05 -0.04 7.59 7.52 2oodA1 TRP 20 HZ2 0.24 -0.03 -0.09 -0.04 7.44 7.52 2oodA1 TRP 20 HZ3 0.02 -0.09 0.18 -0.04 7.13 7.20 2oodA1 TRP 20 HH2 0.11 0.10 -0.09 -0.04 7.19 7.26 2oodA1 LYS 21 H 0.00 0.27 -0.50 -0.55 8.42 7.63 2oodA1 LYS 21 HA -0.04 0.10 0.49 -0.75 4.32 4.12 2oodA1 LYS 21 HB2 0.02 0.22 0.09 -0.04 1.87 2.15 2oodA1 LYS 21 HB3 -0.22 -0.02 0.11 -0.04 1.79 1.61 2oodA1 LYS 21 HG2 -0.04 0.02 0.02 -0.04 1.46 1.43 2oodA1 LYS 21 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 2oodA1 LYS 21 HD2 0.01 -0.08 0.05 -0.04 1.69 1.64 2oodA1 LYS 21 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.63 2oodA1 LYS 21 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2oodA1 LYS 21 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2oodA1 HIS 22 H 0.05 0.47 -0.71 -0.55 8.41 7.68 2oodA1 HIS 22 HA -0.05 0.22 0.84 -0.75 4.63 4.89 2oodA1 HIS 22 HB2 -0.13 -0.06 -0.04 -0.04 3.26 2.99 2oodA1 HIS 22 HB3 -0.09 0.02 -0.13 -0.04 3.20 2.96 2oodA1 HIS 22 HD2 -0.11 0.17 -0.28 -0.04 6.97 6.71 2oodA1 HIS 22 HE1 -0.02 0.00 -0.11 -0.04 7.75 7.57 2oodA1 ILE 23 H -0.02 0.21 -0.12 -0.55 8.25 7.77 2oodA1 ILE 23 HA -0.02 0.02 0.36 -0.75 4.18 3.79 2oodA1 ILE 23 HB -0.01 0.00 0.08 -0.04 1.89 1.92 2oodA1 ILE 23 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 2oodA1 ILE 23 HG13 0.03 0.04 0.05 -0.04 1.21 1.29 2oodA1 ILE 23 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2oodA1 ILE 23 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 2oodA1 GLY 24 H -0.04 0.12 0.20 -0.55 8.43 8.16 2oodA1 GLY 24 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.83 2oodA1 GLY 24 HA3 -0.02 0.11 0.45 -0.51 4.01 4.05 2oodA1 ASN 25 H -0.05 0.54 -0.49 -0.55 8.53 7.99 2oodA1 ASN 25 HA -0.08 0.03 0.59 -0.75 4.76 4.54 2oodA1 ASN 25 HB2 -0.02 0.11 -0.28 -0.04 2.88 2.65 2oodA1 ASN 25 HB3 0.02 0.08 -0.06 -0.04 2.79 2.79 2oodA1 ASN 25 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.01 2oodA1 ASN 25 HD22 0.06 0.07 0.02 -0.04 7.74 7.86 2oodA1 GLU 26 H -0.22 0.11 0.07 -0.55 8.60 8.01 2oodA1 GLU 26 HA -0.24 0.21 0.44 -0.75 4.29 3.94 2oodA1 GLU 26 HB2 -0.84 -0.03 0.03 -0.04 2.09 1.21 2oodA1 GLU 26 HB3 -0.39 -0.03 0.08 -0.04 1.99 1.61 2oodA1 GLU 26 HG2 -0.17 0.28 0.04 -0.04 2.34 2.45 2oodA1 GLU 26 HG3 -0.18 -0.09 0.10 -0.04 2.34 2.13 2oodA1 GLN 27 H -0.37 0.08 -0.28 -0.55 8.47 7.35 2oodA1 GLN 27 HA -0.26 0.04 0.30 -0.75 4.36 3.69 2oodA1 GLN 27 HB2 -0.10 0.06 -0.04 -0.04 2.15 2.02 2oodA1 GLN 27 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.94 2oodA1 GLN 27 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.33 2oodA1 GLN 27 HG3 -0.00 0.00 -0.03 -0.04 2.39 2.33 2oodA1 GLN 27 HE21 -0.07 0.11 0.02 -0.04 6.97 6.99 2oodA1 GLN 27 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 2oodA1 ALA 28 H -0.21 0.30 -0.43 -0.55 8.40 7.51 2oodA1 ALA 28 HA -0.12 0.06 0.36 -0.75 4.34 3.88 2oodA1 ALA 28 HB3 -0.18 0.02 0.05 -0.04 1.41 1.26 2oodA1 ALA 29 H -0.27 0.61 -0.40 -0.55 8.40 7.79 2oodA1 ALA 29 HA -0.18 0.10 0.61 -0.75 4.34 4.12 2oodA1 ALA 29 HB3 -0.13 0.06 -0.21 -0.04 1.41 1.08 2oodA1 ALA 30 H -0.06 0.28 -0.12 -0.55 8.40 7.96 2oodA1 ALA 30 HA -0.37 0.20 0.87 -0.75 4.34 4.28 2oodA1 ALA 30 HB3 -0.28 -0.03 0.05 -0.04 1.41 1.12 2oodA1 ARG 31 H -0.56 0.59 0.32 -0.55 8.46 8.26 2oodA1 ARG 31 HA -0.14 0.10 0.78 -0.75 4.34 4.33 2oodA1 ARG 31 HB2 -0.05 0.06 -0.22 -0.04 1.90 1.65 2oodA1 ARG 31 HB3 -0.05 -0.05 -0.02 -0.04 1.80 1.64 2oodA1 ARG 31 HG2 -0.18 -0.02 -0.32 -0.04 1.67 1.12 2oodA1 ARG 31 HG3 -0.06 0.02 -0.07 -0.04 1.67 1.52 2oodA1 ARG 31 HD2 0.32 -0.05 -0.18 -0.04 3.22 3.26 2oodA1 ARG 31 HD3 0.39 -0.01 -0.19 -0.04 3.22 3.37 2oodA1 PHE 32 H -0.07 0.18 0.13 -0.55 8.34 8.02 2oodA1 PHE 32 HA -0.07 0.44 1.17 -0.75 4.62 5.41 2oodA1 PHE 32 HB2 -0.05 0.01 -0.06 -0.04 3.15 3.01 2oodA1 PHE 32 HB3 -0.06 -0.11 0.09 -0.04 3.06 2.93 2oodA1 PHE 32 HD2 0.15 0.05 -0.10 -0.04 7.28 7.34 2oodA1 PHE 32 HE2 0.07 0.12 -0.35 -0.04 7.38 7.18 2oodA1 PHE 32 HZ 0.04 0.35 -0.27 -0.04 7.32 7.40 2oodA1 HIS 33 H -0.37 0.76 0.21 -0.55 8.41 8.46 2oodA1 HIS 33 HA -0.36 0.09 0.82 -0.75 4.63 4.44 2oodA1 HIS 33 HB2 -0.04 0.05 0.13 -0.04 3.26 3.36 2oodA1 HIS 33 HB3 -0.17 -0.08 -0.12 -0.04 3.20 2.79 2oodA1 HIS 33 HD2 -0.19 -0.06 0.03 -0.04 6.97 6.71 2oodA1 HIS 33 HE1 -0.35 0.08 -0.14 -0.04 7.75 7.30 2oodA1 GLN 34 H -0.45 0.16 0.05 -0.55 8.47 7.68 2oodA1 GLN 34 HA -0.37 0.15 0.46 -0.75 4.36 3.85 2oodA1 GLN 34 HB2 0.08 0.04 0.10 -0.04 2.15 2.32 2oodA1 GLN 34 HB3 -0.03 -0.08 0.11 -0.04 2.02 1.97 2oodA1 GLN 34 HG2 0.02 -0.04 -0.13 -0.04 2.40 2.20 2oodA1 GLN 34 HG3 0.13 0.21 0.12 -0.04 2.39 2.82 2oodA1 GLN 34 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.94 2oodA1 GLN 34 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.61 2oodA1 ASP 35 H -0.07 0.00 -0.23 -0.55 8.40 7.56 2oodA1 ASP 35 HA -0.03 0.24 0.64 -0.75 4.63 4.73 2oodA1 ASP 35 HB2 -0.03 0.08 -0.09 -0.04 2.71 2.63 2oodA1 ASP 35 HB3 -0.01 -0.10 0.16 -0.04 2.70 2.71 2oodA1 GLY 36 H 0.10 0.77 0.18 -0.55 8.43 8.94 2oodA1 GLY 36 HA2 -0.19 -0.07 1.08 -0.51 4.01 4.32 2oodA1 GLY 36 HA3 -0.23 0.06 0.31 -0.51 4.01 3.64 2oodA1 LEU 37 H -0.34 0.68 0.15 -0.55 8.37 8.31 2oodA1 LEU 37 HA 0.02 0.46 0.86 -0.75 4.35 4.93 2oodA1 LEU 37 HB2 0.17 -0.10 -0.21 -0.04 1.64 1.46 2oodA1 LEU 37 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 2oodA1 LEU 37 HG -0.10 0.13 -0.21 -0.04 1.64 1.42 2oodA1 LEU 37 HD13 0.02 0.05 -0.29 -0.04 0.93 0.66 2oodA1 LEU 37 HD23 -0.03 -0.03 -0.25 -0.04 0.89 0.54 2oodA1 VAL 39 HA -0.15 -0.05 0.37 -0.75 4.13 3.55 2oodA1 VAL 39 HB -0.35 -0.08 0.15 -0.04 2.12 1.80 2oodA1 VAL 39 HG13 -0.28 -0.01 -0.26 -0.04 0.97 0.38 2oodA1 VAL 39 HG23 -0.53 0.00 -0.25 -0.04 0.95 0.14 2oodA1 VAL 40 H -0.06 0.67 0.37 -0.55 8.24 8.68 2oodA1 VAL 40 HA -0.02 0.31 0.92 -0.75 4.13 4.58 2oodA1 VAL 40 HB 0.05 -0.07 0.11 -0.04 2.12 2.17 2oodA1 VAL 40 HG13 0.07 -0.04 -0.38 -0.04 0.97 0.59 2oodA1 VAL 40 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 2oodA1 THR 41 H 0.01 0.74 0.24 -0.55 8.28 8.73 2oodA1 THR 41 HA 0.03 0.16 1.22 -0.75 4.39 5.05 2oodA1 THR 41 HB 0.02 0.05 0.16 -0.04 4.32 4.51 2oodA1 THR 41 HG23 0.03 0.02 -0.13 -0.04 1.22 1.09 2oodA1 ASP 42 H 0.04 0.36 0.24 -0.55 8.40 8.50 2oodA1 ASP 42 HA 0.04 -0.02 0.36 -0.75 4.63 4.26 2oodA1 ASP 42 HB2 0.03 0.22 -0.05 -0.04 2.71 2.87 2oodA1 ASP 42 HB3 0.03 -0.00 0.26 -0.04 2.70 2.95 2oodA1 GLY 43 H 0.07 0.02 -0.27 -0.55 8.43 7.71 2oodA1 GLY 43 HA2 0.11 0.08 0.22 -0.51 4.01 3.91 2oodA1 GLY 43 HA3 0.07 0.14 0.36 -0.51 4.01 4.07 2oodA1 VAL 44 H 0.05 0.13 -0.44 -0.55 8.24 7.43 2oodA1 VAL 44 HA 0.05 0.24 0.99 -0.75 4.13 4.66 2oodA1 VAL 44 HB 0.03 0.06 0.04 -0.04 2.12 2.22 2oodA1 VAL 44 HG13 0.03 0.05 -0.21 -0.04 0.97 0.80 2oodA1 VAL 44 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 2oodA1 ILE 45 H 0.03 0.66 0.15 -0.55 8.25 8.54 2oodA1 ILE 45 HA -0.03 0.04 0.35 -0.75 4.18 3.79 2oodA1 ILE 45 HB 0.01 -0.19 -0.07 -0.04 1.89 1.59 2oodA1 ILE 45 HG12 0.04 0.43 -0.06 -0.04 1.49 1.86 2oodA1 ILE 45 HG13 0.02 0.04 -0.26 -0.04 1.21 0.97 2oodA1 ILE 45 HG23 -0.08 0.01 -0.27 -0.04 0.93 0.56 2oodA1 ILE 45 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 2oodA1 LYS 46 H -0.05 0.78 0.52 -0.55 8.42 9.12 2oodA1 LYS 46 HA 0.01 0.12 1.01 -0.75 4.32 4.71 2oodA1 LYS 46 HB2 -0.05 0.13 0.09 -0.04 1.87 1.99 2oodA1 LYS 46 HB3 0.02 -0.10 0.07 -0.04 1.79 1.74 2oodA1 LYS 46 HG2 0.00 0.13 -0.03 -0.04 1.46 1.52 2oodA1 LYS 46 HG3 0.01 -0.10 -0.02 -0.04 1.46 1.32 2oodA1 LYS 46 HD2 0.03 -0.09 0.04 -0.04 1.69 1.63 2oodA1 LYS 46 HD3 0.02 0.15 -0.01 -0.04 1.68 1.80 2oodA1 LYS 46 HE2 0.02 0.12 -0.01 -0.04 2.99 3.08 2oodA1 LYS 46 HE3 0.02 -0.07 0.01 -0.04 2.99 2.91 2oodA1 ALA 47 H -0.06 0.34 0.30 -0.55 8.40 8.43 2oodA1 ALA 47 HA 0.03 0.03 0.62 -0.75 4.34 4.26 2oodA1 ALA 47 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 2oodA1 PHE 48 H 0.06 0.22 0.21 -0.55 8.34 8.27 2oodA1 PHE 48 HA -0.28 0.38 0.90 -0.75 4.62 4.85 2oodA1 PHE 48 HB2 -0.17 0.09 -0.16 -0.04 3.15 2.87 2oodA1 PHE 48 HB3 -0.08 -0.04 0.04 -0.04 3.06 2.93 2oodA1 PHE 48 HD2 -0.33 0.07 -0.10 -0.04 7.28 6.88 2oodA1 PHE 48 HE2 -1.11 -0.03 -0.15 -0.04 7.38 6.05 2oodA1 PHE 48 HZ -0.07 -0.06 -0.14 -0.04 7.32 7.01 2oodA1 GLY 49 H -1.07 0.36 0.24 -0.55 8.43 7.42 2oodA1 GLY 49 HA2 -0.79 0.00 0.30 -0.51 4.01 3.01 2oodA1 GLY 49 HA3 -0.38 0.13 0.57 -0.51 4.01 3.81 2oodA1 PRO 50 HA -0.36 0.08 0.53 -0.51 4.44 4.18 2oodA1 PRO 50 HB2 -0.08 -0.06 0.07 -0.04 2.28 2.16 2oodA1 PRO 50 HB3 -0.05 0.04 0.16 -0.04 2.02 2.14 2oodA1 PRO 50 HG2 -0.13 -0.08 0.05 -0.04 2.03 1.83 2oodA1 PRO 50 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 2oodA1 PRO 50 HD2 -0.21 0.18 0.22 -0.04 3.68 3.83 2oodA1 PRO 50 HD3 -0.09 0.15 0.19 -0.04 3.65 3.86 2oodA1 TYR 51 H -0.01 0.71 0.46 -0.55 8.29 8.90 2oodA1 TYR 51 HA -0.16 0.10 0.24 -0.75 4.56 4.00 2oodA1 TYR 51 HB2 -0.11 0.10 -0.15 -0.04 3.06 2.86 2oodA1 TYR 51 HB3 -0.10 -0.11 0.17 -0.04 2.98 2.91 2oodA1 TYR 51 HD2 -0.10 -0.01 -0.10 -0.04 7.15 6.90 2oodA1 TYR 51 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.67 2oodA1 GLU 52 H -0.06 0.12 0.01 -0.55 8.60 8.12 2oodA1 GLU 52 HA -0.47 0.08 0.35 -0.75 4.29 3.49 2oodA1 GLU 52 HB2 -0.09 -0.08 0.11 -0.04 2.09 1.99 2oodA1 GLU 52 HB3 -0.11 0.06 -0.02 -0.04 1.99 1.87 2oodA1 GLU 52 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 2oodA1 GLU 52 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2oodA1 LYS 53 H -0.13 0.06 -0.19 -0.55 8.42 7.60 2oodA1 LYS 53 HA -0.11 0.01 0.28 -0.75 4.32 3.75 2oodA1 LYS 53 HB2 -0.08 -0.07 0.07 -0.04 1.87 1.75 2oodA1 LYS 53 HB3 -0.12 0.08 0.00 -0.04 1.79 1.71 2oodA1 LYS 53 HG2 -0.08 0.09 -0.29 -0.04 1.46 1.15 2oodA1 LYS 53 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 2oodA1 LYS 53 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.54 2oodA1 LYS 53 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.57 2oodA1 LYS 53 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2oodA1 LYS 53 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 2oodA1 ILE 54 H -0.18 0.41 -0.39 -0.55 8.25 7.54 2oodA1 ILE 54 HA -0.01 0.06 0.48 -0.75 4.18 3.96 2oodA1 ILE 54 HB -0.15 0.01 -0.03 -0.04 1.89 1.67 2oodA1 ILE 54 HG12 -0.20 0.12 -0.24 -0.04 1.49 1.13 2oodA1 ILE 54 HG13 -0.26 0.09 -0.27 -0.04 1.21 0.73 2oodA1 ILE 54 HG23 -0.08 0.04 -0.30 -0.04 0.93 0.56 2oodA1 ILE 54 HD13 -0.09 -0.00 -0.30 -0.04 0.88 0.45 2oodA1 ALA 55 H -0.34 0.85 0.09 -0.55 8.40 8.46 2oodA1 ALA 55 HA -0.11 0.07 0.28 -0.75 4.34 3.83 2oodA1 ALA 55 HB3 -0.59 -0.03 -0.00 -0.04 1.41 0.74 2oodA1 ALA 56 H -0.18 0.61 -0.25 -0.55 8.40 8.03 2oodA1 ALA 56 HA -0.09 0.01 0.35 -0.75 4.34 3.85 2oodA1 ALA 56 HB3 -0.10 -0.01 -0.01 -0.04 1.41 1.24 2oodA1 ALA 57 H -0.09 0.37 -0.24 -0.55 8.40 7.89 2oodA1 ALA 57 HA -0.16 -0.02 0.48 -0.75 4.34 3.89 2oodA1 ALA 57 HB3 -0.17 -0.00 0.11 -0.04 1.41 1.30 2oodA1 HIS 58 H -0.03 0.29 -0.84 -0.55 8.41 7.29 2oodA1 HIS 58 HA -0.04 0.09 0.74 -0.75 4.63 4.67 2oodA1 HIS 58 HB2 -0.06 0.08 0.03 -0.04 3.26 3.27 2oodA1 HIS 58 HB3 -0.03 -0.13 0.00 -0.04 3.20 3.00 2oodA1 HIS 58 HD2 -0.08 0.18 -0.12 -0.04 6.97 6.91 2oodA1 HIS 58 HE1 -0.02 -0.01 -0.11 -0.04 7.75 7.56 2oodA1 PRO 59 HA -0.02 0.07 0.38 -0.51 4.44 4.36 2oodA1 PRO 59 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 2oodA1 PRO 59 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 2oodA1 PRO 59 HG2 -0.01 -0.08 -0.00 -0.04 2.03 1.89 2oodA1 PRO 59 HG3 -0.04 0.01 0.02 -0.04 2.03 1.98 2oodA1 PRO 59 HD2 -0.09 0.24 -0.09 -0.04 3.68 3.69 2oodA1 PRO 59 HD3 -0.08 0.25 -0.12 -0.04 3.65 3.66 2oodA1 GLY 60 H 0.02 0.08 -0.15 -0.55 8.43 7.83 2oodA1 GLY 60 HA2 0.01 0.26 0.98 -0.51 4.01 4.75 2oodA1 GLY 60 HA3 0.01 -0.08 0.34 -0.51 4.01 3.78 2oodA1 VAL 61 H 0.03 0.43 -0.12 -0.55 8.24 8.03 2oodA1 VAL 61 HA 0.03 0.15 0.81 -0.75 4.13 4.36 2oodA1 VAL 61 HB -0.00 -0.03 -0.19 -0.04 2.12 1.87 2oodA1 VAL 61 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 2oodA1 VAL 61 HG23 0.02 0.09 -0.04 -0.04 0.95 0.97 2oodA1 GLU 62 H 0.03 0.25 0.21 -0.55 8.60 8.53 2oodA1 GLU 62 HA 0.03 0.05 0.49 -0.75 4.29 4.11 2oodA1 GLU 62 HB2 0.04 0.04 0.30 -0.04 2.09 2.43 2oodA1 GLU 62 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 2oodA1 GLU 62 HG2 0.03 0.04 0.10 -0.04 2.34 2.46 2oodA1 GLU 62 HG3 0.04 -0.01 0.08 -0.04 2.34 2.40 2oodA1 ILE 63 H 0.03 0.20 0.26 -0.55 8.25 8.20 2oodA1 ILE 63 HA 0.02 0.29 0.82 -0.75 4.18 4.56 2oodA1 ILE 63 HB 0.01 0.01 -0.09 -0.04 1.89 1.78 2oodA1 ILE 63 HG12 0.00 -0.06 -0.04 -0.04 1.49 1.36 2oodA1 ILE 63 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.11 2oodA1 ILE 63 HG23 0.06 0.05 -0.04 -0.04 0.93 0.96 2oodA1 ILE 63 HD13 0.03 -0.01 0.15 -0.04 0.88 1.02 2oodA1 THR 64 H 0.03 0.76 0.42 -0.55 8.28 8.93 2oodA1 THR 64 HA 0.08 0.07 0.76 -0.75 4.39 4.55 2oodA1 THR 64 HB 0.05 -0.02 0.15 -0.04 4.32 4.46 2oodA1 THR 64 HG23 0.23 -0.01 -0.14 -0.04 1.22 1.26 2oodA1 HIS 65 H 0.12 0.17 0.10 -0.55 8.41 8.25 2oodA1 HIS 65 HA -0.07 0.23 0.94 -0.75 4.63 4.98 2oodA1 HIS 65 HB2 -0.06 0.01 -0.02 -0.04 3.26 3.16 2oodA1 HIS 65 HB3 -0.04 -0.04 0.16 -0.04 3.20 3.23 2oodA1 HIS 65 HD2 -0.12 0.37 -0.42 -0.04 6.97 6.75 2oodA1 HIS 65 HE1 -0.11 -0.04 -0.05 -0.04 7.75 7.51 2oodA1 ILE 66 H 0.00 0.54 0.25 -0.55 8.25 8.50 2oodA1 ILE 66 HA -0.03 0.04 0.55 -0.75 4.18 3.99 2oodA1 ILE 66 HB -0.16 -0.01 0.18 -0.04 1.89 1.86 2oodA1 ILE 66 HG12 -0.11 0.05 0.04 -0.04 1.49 1.43 2oodA1 ILE 66 HG13 -0.19 -0.00 -0.07 -0.04 1.21 0.90 2oodA1 ILE 66 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 2oodA1 ILE 66 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.83 2oodA1 LYS 67 H -0.18 0.18 0.16 -0.55 8.42 8.02 2oodA1 LYS 67 HA -0.36 0.12 0.75 -0.75 4.32 4.08 2oodA1 LYS 67 HB2 -0.18 0.02 0.08 -0.04 1.87 1.75 2oodA1 LYS 67 HB3 -0.20 -0.05 0.08 -0.04 1.79 1.57 2oodA1 LYS 67 HG2 -0.99 -0.03 -0.07 -0.04 1.46 0.34 2oodA1 LYS 67 HG3 -0.60 0.16 -0.10 -0.04 1.46 0.87 2oodA1 LYS 67 HD2 -0.13 0.01 0.02 -0.04 1.69 1.56 2oodA1 LYS 67 HD3 -0.14 -0.03 0.01 -0.04 1.68 1.48 2oodA1 LYS 67 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 2oodA1 LYS 67 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2oodA1 ASP 68 H -0.12 0.08 0.20 -0.55 8.40 8.01 2oodA1 ASP 68 HA -0.05 -0.00 0.40 -0.75 4.63 4.23 2oodA1 ASP 68 HB2 -0.05 0.12 -0.08 -0.04 2.71 2.66 2oodA1 ASP 68 HB3 -0.03 0.00 0.22 -0.04 2.70 2.85 2oodA1 ARG 69 H -0.08 0.12 -0.11 -0.55 8.46 7.84 2oodA1 ARG 69 HA -0.02 0.27 0.94 -0.75 4.34 4.77 2oodA1 ARG 69 HB2 -0.07 -0.06 -0.19 -0.04 1.90 1.53 2oodA1 ARG 69 HB3 -0.02 -0.02 -0.07 -0.04 1.80 1.65 2oodA1 ARG 69 HG2 -0.04 0.27 -0.51 -0.04 1.67 1.35 2oodA1 ARG 69 HG3 -0.01 -0.11 -0.21 -0.04 1.67 1.30 2oodA1 ARG 69 HD2 0.01 -0.05 -0.53 -0.04 3.22 2.62 2oodA1 ARG 69 HD3 -0.01 0.14 0.05 -0.04 3.22 3.36 2oodA1 ILE 70 H -0.02 0.60 0.31 -0.55 8.25 8.60 2oodA1 ILE 70 HA -0.02 0.19 0.94 -0.75 4.18 4.54 2oodA1 ILE 70 HB -0.04 -0.03 0.20 -0.04 1.89 1.98 2oodA1 ILE 70 HG12 0.03 0.02 -0.07 -0.04 1.49 1.42 2oodA1 ILE 70 HG13 -0.02 -0.04 -0.16 -0.04 1.21 0.95 2oodA1 ILE 70 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.74 2oodA1 ILE 70 HD13 -0.10 -0.01 -0.00 -0.04 0.88 0.73 2oodA1 ILE 71 H -0.18 0.88 0.30 -0.55 8.25 8.70 2oodA1 ILE 71 HA 0.01 0.27 0.95 -0.75 4.18 4.66 2oodA1 ILE 71 HB -0.91 -0.07 0.04 -0.04 1.89 0.90 2oodA1 ILE 71 HG12 -0.23 -0.05 -0.14 -0.04 1.49 1.03 2oodA1 ILE 71 HG13 -0.41 0.07 -0.09 -0.04 1.21 0.73 2oodA1 ILE 71 HG23 -0.11 -0.00 -0.23 -0.04 0.93 0.55 2oodA1 ILE 71 HD13 -0.87 -0.01 -0.25 -0.04 0.88 -0.29 2oodA1 VAL 72 H 0.19 0.58 0.46 -0.55 8.24 8.91 2oodA1 VAL 72 HA 0.40 0.22 1.03 -0.75 4.13 5.02 2oodA1 VAL 72 HB 0.26 0.04 0.21 -0.04 2.12 2.59 2oodA1 VAL 72 HG13 0.09 0.02 -0.13 -0.04 0.97 0.91 2oodA1 VAL 72 HG23 0.18 0.04 0.02 -0.04 0.95 1.15 2oodA1 PRO 73 HA 0.12 0.18 0.59 -0.51 4.44 4.81 2oodA1 PRO 73 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2oodA1 PRO 73 HB3 -0.17 0.01 -0.01 -0.04 2.02 1.81 2oodA1 PRO 73 HG2 -0.37 0.02 0.19 -0.04 2.03 1.83 2oodA1 PRO 73 HG3 -1.52 -0.02 0.02 -0.04 2.03 0.47 2oodA1 PRO 73 HD2 0.06 0.10 0.34 -0.04 3.68 4.14 2oodA1 PRO 73 HD3 -0.22 0.20 0.32 -0.04 3.65 3.90 2oodA1 GLY 74 H 0.10 0.41 0.03 -0.55 8.43 8.42 2oodA1 GLY 74 HA2 -0.17 0.05 0.36 -0.51 4.01 3.74 2oodA1 GLY 74 HA3 -0.00 0.00 0.20 -0.51 4.01 3.69 2oodA1 PHE 75 H -0.31 0.39 0.31 -0.55 8.34 8.18 2oodA1 PHE 75 HA 0.03 0.28 0.56 -0.75 4.62 4.75 2oodA1 PHE 75 HB2 0.03 -0.07 -0.08 -0.04 3.15 2.98 2oodA1 PHE 75 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.00 2oodA1 PHE 75 HD2 0.09 0.03 -0.08 -0.04 7.28 7.29 2oodA1 PHE 75 HE2 0.24 -0.02 0.02 -0.04 7.38 7.58 2oodA1 PHE 75 HZ 0.31 -0.04 -0.00 -0.04 7.32 7.54 2oodA1 ILE 76 H 0.10 0.76 0.37 -0.55 8.25 8.94 2oodA1 ILE 76 HA 0.03 0.20 0.80 -0.75 4.18 4.46 2oodA1 ILE 76 HB -0.04 -0.09 -0.03 -0.04 1.89 1.68 2oodA1 ILE 76 HG12 0.02 0.16 0.07 -0.04 1.49 1.70 2oodA1 ILE 76 HG13 -0.05 -0.04 -0.17 -0.04 1.21 0.91 2oodA1 ILE 76 HG23 -0.02 -0.01 -0.31 -0.04 0.93 0.55 2oodA1 ILE 76 HD13 0.00 -0.01 -0.17 -0.04 0.88 0.66 2oodA1 ASP 77 H 0.01 0.70 0.28 -0.55 8.40 8.83 2oodA1 ASP 77 HA 0.01 0.16 0.82 -0.75 4.63 4.87 2oodA1 ASP 77 HB2 0.02 0.07 -0.06 -0.04 2.71 2.69 2oodA1 ASP 77 HB3 -0.00 0.13 0.19 -0.04 2.70 2.98 2oodA1 GLY 78 H 0.02 0.65 0.10 -0.55 8.43 8.66 2oodA1 GLY 78 HA2 -0.02 0.08 0.53 -0.51 4.01 4.09 2oodA1 GLY 78 HA3 0.02 0.13 0.23 -0.51 4.01 3.88 2oodA1 HIS 79 H 0.05 -0.03 -0.46 -0.55 8.41 7.41 2oodA1 HIS 79 HA -0.00 0.32 0.54 -0.75 4.63 4.74 2oodA1 HIS 79 HB2 -0.06 0.25 -0.57 -0.04 3.26 2.85 2oodA1 HIS 79 HB3 -0.07 -0.23 -0.06 -0.04 3.20 2.79 2oodA1 HIS 79 HD2 -0.01 0.15 -0.04 -0.04 6.97 7.03 2oodA1 HIS 79 HE1 0.48 -0.06 -0.14 -0.04 7.75 7.99 2oodA1 ILE 80 H -0.06 0.63 0.24 -0.55 8.25 8.52 2oodA1 ILE 80 HA 0.08 -0.02 0.98 -0.75 4.18 4.47 2oodA1 ILE 80 HB 0.33 0.04 -0.20 -0.04 1.89 2.01 2oodA1 ILE 80 HG12 0.08 0.11 -0.12 -0.04 1.49 1.52 2oodA1 ILE 80 HG13 0.03 -0.18 -0.24 -0.04 1.21 0.78 2oodA1 ILE 80 HG23 -0.04 -0.01 0.03 -0.04 0.93 0.86 2oodA1 ILE 80 HD13 0.10 0.07 -0.27 -0.04 0.88 0.74 2oodA1 HIS 81 H 0.17 0.27 0.03 -0.55 8.41 8.33 2oodA1 HIS 81 HA 0.05 0.19 0.91 -0.75 4.63 5.02 2oodA1 HIS 81 HB2 0.01 0.28 0.14 -0.04 3.26 3.65 2oodA1 HIS 81 HB3 -0.05 -0.06 -0.06 -0.04 3.20 2.99 2oodA1 HIS 81 HD2 0.12 -0.01 -0.25 -0.04 6.97 6.78 2oodA1 HIS 81 HE1 -0.45 0.02 -0.12 -0.04 7.75 7.16 2oodA1 LEU 82 H -0.27 0.58 0.13 -0.55 8.37 8.26 2oodA1 LEU 82 HA -1.14 0.03 0.31 -0.75 4.35 2.80 2oodA1 LEU 82 HB2 -1.05 0.04 0.03 -0.04 1.64 0.62 2oodA1 LEU 82 HB3 -0.43 0.18 0.18 -0.04 1.64 1.53 2oodA1 LEU 82 HG -0.40 -0.05 -0.37 -0.04 1.64 0.78 2oodA1 LEU 82 HD13 -0.34 -0.01 -0.16 -0.04 0.93 0.37 2oodA1 LEU 82 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 2oodA1 PRO 83 HA -1.03 0.08 0.42 -0.51 4.44 3.40 2oodA1 PRO 83 HB2 -0.43 -0.01 0.05 -0.04 2.28 1.84 2oodA1 PRO 83 HB3 -1.00 -0.03 0.06 -0.04 2.02 1.01 2oodA1 PRO 83 HG2 -0.13 0.08 -0.26 -0.04 2.03 1.67 2oodA1 PRO 83 HG3 -0.11 0.02 -0.37 -0.04 2.03 1.53 2oodA1 PRO 83 HD2 -0.12 0.15 -0.22 -0.04 3.68 3.45 2oodA1 PRO 83 HD3 -0.29 0.04 0.09 -0.04 3.65 3.46 2oodA1 GLN 84 H -0.06 0.58 -0.71 -0.55 8.47 7.73 2oodA1 GLN 84 HA -0.02 0.14 0.80 -0.75 4.36 4.53 2oodA1 GLN 84 HB2 0.04 0.29 0.00 -0.04 2.15 2.44 2oodA1 GLN 84 HB3 0.01 -0.07 0.02 -0.04 2.02 1.93 2oodA1 GLN 84 HG2 -0.22 0.00 -0.07 -0.04 2.40 2.07 2oodA1 GLN 84 HG3 -0.15 -0.09 -0.31 -0.04 2.39 1.80 2oodA1 GLN 84 HE21 -1.08 -0.02 -0.10 -0.04 6.97 5.74 2oodA1 GLN 84 HE22 -0.42 -0.02 -0.13 -0.04 7.69 7.08 2oodA1 THR 85 H 0.11 0.43 -0.16 -0.55 8.28 8.11 2oodA1 THR 85 HA 0.40 0.04 0.23 -0.75 4.39 4.30 2oodA1 THR 85 HB 0.24 -0.06 0.01 -0.04 4.32 4.47 2oodA1 THR 85 HG23 0.23 -0.01 -0.20 -0.04 1.22 1.20 2oodA1 ARG 86 H 0.16 0.09 -0.48 -0.55 8.46 7.68 2oodA1 ARG 86 HA 0.11 0.20 0.72 -0.75 4.34 4.62 2oodA1 ARG 86 HB2 0.13 -0.03 -0.04 -0.04 1.90 1.91 2oodA1 ARG 86 HB3 0.16 0.03 -0.06 -0.04 1.80 1.89 2oodA1 ARG 86 HG2 0.09 0.01 0.05 -0.04 1.67 1.78 2oodA1 ARG 86 HG3 0.07 0.02 0.06 -0.04 1.67 1.77 2oodA1 ARG 86 HD2 0.09 -0.02 -0.03 -0.04 3.22 3.22 2oodA1 ARG 86 HD3 0.18 0.00 -0.03 -0.04 3.22 3.33 2oodA1 VAL 87 H 0.09 0.43 -0.28 -0.55 8.24 7.93 2oodA1 VAL 87 HA 0.07 0.20 0.95 -0.75 4.13 4.60 2oodA1 VAL 87 HB 0.02 -0.03 0.19 -0.04 2.12 2.26 2oodA1 VAL 87 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.82 2oodA1 VAL 87 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 2oodA1 LEU 88 H 0.08 0.20 -0.23 -0.55 8.37 7.87 2oodA1 LEU 88 HA 0.03 0.20 0.56 -0.75 4.35 4.39 2oodA1 LEU 88 HB2 -0.08 0.08 0.21 -0.04 1.64 1.81 2oodA1 LEU 88 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 2oodA1 LEU 88 HG 0.18 0.13 -0.07 -0.04 1.64 1.84 2oodA1 LEU 88 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 2oodA1 LEU 88 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 2oodA1 GLY 89 H 0.08 0.08 -0.52 -0.55 8.43 7.52 2oodA1 GLY 89 HA2 -0.16 0.26 0.77 -0.51 4.01 4.37 2oodA1 GLY 89 HA3 0.06 -0.05 0.25 -0.51 4.01 3.76 2oodA1 ALA 90 H 0.28 0.27 -0.04 -0.55 8.40 8.36 2oodA1 ALA 90 HA 0.24 -0.04 0.43 -0.75 4.34 4.21 2oodA1 ALA 90 HB3 0.47 0.02 0.04 -0.04 1.41 1.91 2oodA1 TYR 91 H 0.28 0.05 0.19 -0.55 8.29 8.27 2oodA1 TYR 91 HA 0.05 0.21 0.73 -0.75 4.56 4.80 2oodA1 TYR 91 HB2 0.06 0.07 0.10 -0.04 3.06 3.25 2oodA1 TYR 91 HB3 0.06 -0.04 0.14 -0.04 2.98 3.10 2oodA1 TYR 91 HD2 0.00 0.02 -0.02 -0.04 7.15 7.10 2oodA1 TYR 91 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 2oodA1 GLY 92 H -0.73 0.17 0.14 -0.55 8.43 7.46 2oodA1 GLY 92 HA2 -0.77 0.02 0.34 -0.51 4.01 3.09 2oodA1 GLY 92 HA3 -0.99 0.01 0.27 -0.51 4.01 2.79 2oodA1 GLU 93 H -0.17 0.25 -0.23 -0.55 8.60 7.91 2oodA1 GLU 93 HA -0.12 0.22 1.24 -0.75 4.29 4.87 2oodA1 GLU 93 HB2 0.17 0.01 -0.08 -0.04 2.09 2.15 2oodA1 GLU 93 HB3 0.06 -0.09 -0.04 -0.04 1.99 1.88 2oodA1 GLU 93 HG2 -0.02 0.10 -0.25 -0.04 2.34 2.14 2oodA1 GLU 93 HG3 0.04 -0.03 -0.26 -0.04 2.34 2.05 2oodA1 GLN 94 H -0.06 0.02 0.13 -0.55 8.47 8.02 2oodA1 GLN 94 HA -0.17 0.45 0.64 -0.75 4.36 4.53 2oodA1 GLN 94 HB2 -0.05 -0.10 0.10 -0.04 2.15 2.05 2oodA1 GLN 94 HB3 -0.07 -0.18 0.15 -0.04 2.02 1.88 2oodA1 GLN 94 HG2 -0.10 0.30 0.10 -0.04 2.40 2.67 2oodA1 GLN 94 HG3 -0.09 0.00 0.02 -0.04 2.39 2.28 2oodA1 GLN 94 HE21 -0.05 -0.04 0.03 -0.04 6.97 6.88 2oodA1 GLN 94 HE22 -0.06 0.04 0.02 -0.04 7.69 7.66 2oodA1 LEU 95 H -0.11 0.19 0.11 -0.55 8.37 8.02 2oodA1 LEU 95 HA -0.01 0.14 0.27 -0.75 4.35 4.00 2oodA1 LEU 95 HB2 -0.10 0.11 0.09 -0.04 1.64 1.69 2oodA1 LEU 95 HB3 -0.03 -0.22 0.13 -0.04 1.64 1.48 2oodA1 LEU 95 HG -0.09 0.09 -0.07 -0.04 1.64 1.53 2oodA1 LEU 95 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2oodA1 LEU 95 HD23 0.04 -0.01 -0.35 -0.04 0.89 0.54 2oodA1 LEU 96 H 0.01 0.02 -0.06 -0.55 8.37 7.80 2oodA1 LEU 96 HA 0.11 0.06 0.36 -0.75 4.35 4.14 2oodA1 LEU 96 HB2 0.01 0.02 0.08 -0.04 1.64 1.70 2oodA1 LEU 96 HB3 0.08 0.06 -0.03 -0.04 1.64 1.71 2oodA1 LEU 96 HG -0.07 -0.13 0.01 -0.04 1.64 1.42 2oodA1 LEU 96 HD13 -0.25 0.01 -0.15 -0.04 0.93 0.49 2oodA1 LEU 96 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 2oodA1 PRO 97 HA 0.06 0.05 0.45 -0.51 4.44 4.49 2oodA1 PRO 97 HB2 0.03 0.09 -0.00 -0.04 2.28 2.35 2oodA1 PRO 97 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 2oodA1 PRO 97 HG2 0.04 0.14 0.02 -0.04 2.03 2.18 2oodA1 PRO 97 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2oodA1 PRO 97 HD2 0.03 -0.00 -0.25 -0.04 3.68 3.42 2oodA1 PRO 97 HD3 0.02 0.08 0.06 -0.04 3.65 3.78 2oodA1 TRP 98 H 0.23 0.46 -0.47 -0.55 7.97 7.65 2oodA1 TRP 98 HA -0.08 0.01 0.40 -0.75 4.62 4.20 2oodA1 TRP 98 HB2 -0.08 -0.00 -0.15 -0.04 3.23 2.95 2oodA1 TRP 98 HB3 -0.10 0.28 -0.03 -0.04 3.23 3.34 2oodA1 TRP 98 HD1 -0.01 -0.03 -0.11 -0.04 7.22 7.03 2oodA1 TRP 98 HE1 0.01 0.04 -0.09 -0.04 10.20 10.12 2oodA1 TRP 98 HE3 -0.18 0.18 -0.03 -0.04 7.59 7.52 2oodA1 TRP 98 HZ2 -0.13 0.04 -0.52 -0.04 7.44 6.79 2oodA1 TRP 98 HZ3 -0.29 -0.06 -0.10 -0.04 7.13 6.64 2oodA1 TRP 98 HH2 -0.25 -0.07 -0.13 -0.04 7.19 6.70 2oodA1 LEU 99 H 0.05 0.52 -0.01 -0.55 8.37 8.38 2oodA1 LEU 99 HA -1.08 -0.02 0.40 -0.75 4.35 2.90 2oodA1 LEU 99 HB2 -0.10 0.12 0.17 -0.04 1.64 1.79 2oodA1 LEU 99 HB3 -0.80 -0.03 -0.01 -0.04 1.64 0.76 2oodA1 LEU 99 HG 0.01 0.12 -0.03 -0.04 1.64 1.70 2oodA1 LEU 99 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.72 2oodA1 LEU 99 HD23 -0.65 -0.01 -0.05 -0.04 0.89 0.15 2oodA1 GLN 100 H -0.06 0.37 -0.17 -0.55 8.47 8.06 2oodA1 GLN 100 HA 0.17 -0.01 0.40 -0.75 4.36 4.16 2oodA1 GLN 100 HB2 0.06 0.06 0.13 -0.04 2.15 2.37 2oodA1 GLN 100 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 2oodA1 GLN 100 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.39 2oodA1 GLN 100 HG3 0.09 -0.03 0.00 -0.04 2.39 2.40 2oodA1 GLN 100 HE21 0.33 0.19 0.01 -0.04 6.97 7.46 2oodA1 GLN 100 HE22 0.19 0.04 -0.00 -0.04 7.69 7.88 2oodA1 LYS 101 H -0.07 0.59 -0.04 -0.55 8.42 8.34 2oodA1 LYS 101 HA -0.04 0.04 0.50 -0.75 4.32 4.07 2oodA1 LYS 101 HB2 -0.00 -0.06 0.10 -0.04 1.87 1.87 2oodA1 LYS 101 HB3 -0.01 0.04 0.14 -0.04 1.79 1.92 2oodA1 LYS 101 HG2 -0.01 0.03 -0.33 -0.04 1.46 1.11 2oodA1 LYS 101 HG3 0.00 -0.06 0.02 -0.04 1.46 1.39 2oodA1 LYS 101 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2oodA1 LYS 101 HD3 0.05 0.05 -0.06 -0.04 1.68 1.68 2oodA1 LYS 101 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 2oodA1 LYS 101 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 2oodA1 SER 102 H -0.35 0.67 0.07 -0.55 8.46 8.29 2oodA1 SER 102 HA -0.15 0.24 1.13 -0.75 4.49 4.95 2oodA1 SER 102 HB2 -0.43 0.06 0.02 -0.04 3.95 3.55 2oodA1 SER 102 HB3 -0.08 -0.03 0.09 -0.04 3.93 3.87 2oodA1 ILE 103 H -0.73 0.33 0.13 -0.55 8.25 7.43 2oodA1 ILE 103 HA -0.46 0.18 0.82 -0.75 4.18 3.97 2oodA1 ILE 103 HB -1.21 0.03 0.22 -0.04 1.89 0.89 2oodA1 ILE 103 HG12 -1.82 -0.02 -0.09 -0.04 1.49 -0.49 2oodA1 ILE 103 HG13 -0.67 -0.01 -0.05 -0.04 1.21 0.44 2oodA1 ILE 103 HG23 -0.76 -0.01 -0.17 -0.04 0.93 -0.05 2oodA1 ILE 103 HD13 -0.98 0.06 -0.29 -0.04 0.88 -0.37 2oodA1 TYR 104 H -0.65 0.59 0.17 -0.55 8.29 7.84 2oodA1 TYR 104 HA -0.68 -0.03 0.39 -0.75 4.56 3.49 2oodA1 TYR 104 HB2 -0.28 0.17 0.14 -0.04 3.06 3.05 2oodA1 TYR 104 HB3 -0.47 -0.09 0.02 -0.04 2.98 2.40 2oodA1 TYR 104 HD2 -0.61 -0.02 -0.05 -0.04 7.15 6.42 2oodA1 TYR 104 HE2 -0.01 0.03 -0.07 -0.04 6.85 6.76 2oodA1 PRO 105 HA -0.05 0.01 0.40 -0.51 4.44 4.28 2oodA1 PRO 105 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.17 2oodA1 PRO 105 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.98 2oodA1 PRO 105 HG2 -0.11 0.11 -0.25 -0.04 2.03 1.73 2oodA1 PRO 105 HG3 -0.07 0.25 -0.06 -0.04 2.03 2.11 2oodA1 PRO 105 HD2 -0.20 -0.03 -0.35 -0.04 3.68 3.06 2oodA1 PRO 105 HD3 -0.05 0.18 0.01 -0.04 3.65 3.75 2oodA1 GLU 106 H -0.13 0.36 -0.61 -0.55 8.60 7.68 2oodA1 GLU 106 HA -0.01 0.09 0.72 -0.75 4.29 4.34 2oodA1 GLU 106 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2oodA1 GLU 106 HB3 -0.08 0.19 0.19 -0.04 1.99 2.24 2oodA1 GLU 106 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.32 2oodA1 GLU 106 HG3 0.17 0.09 -0.23 -0.04 2.34 2.34 2oodA1 GLU 107 H -0.12 0.59 0.15 -0.55 8.60 8.68 2oodA1 GLU 107 HA 0.05 0.06 0.45 -0.75 4.29 4.10 2oodA1 GLU 107 HB2 -0.25 0.04 0.07 -0.04 2.09 1.91 2oodA1 GLU 107 HB3 0.15 -0.11 0.03 -0.04 1.99 2.01 2oodA1 GLU 107 HG2 -0.15 -0.03 -0.15 -0.04 2.34 1.98 2oodA1 GLU 107 HG3 -0.21 0.19 -0.06 -0.04 2.34 2.21 2oodA1 ILE 108 H 0.01 0.46 -0.39 -0.55 8.25 7.77 2oodA1 ILE 108 HA 0.32 0.03 0.42 -0.75 4.18 4.20 2oodA1 ILE 108 HB 0.09 0.08 0.03 -0.04 1.89 2.04 2oodA1 ILE 108 HG12 0.08 -0.05 -0.03 -0.04 1.49 1.45 2oodA1 ILE 108 HG13 0.22 0.03 0.03 -0.04 1.21 1.45 2oodA1 ILE 108 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 2oodA1 ILE 108 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.78 2oodA1 LYS 109 H 0.06 0.48 -0.42 -0.55 8.42 7.99 2oodA1 LYS 109 HA -0.13 0.03 0.44 -0.75 4.32 3.90 2oodA1 LYS 109 HB2 -0.35 0.16 0.07 -0.04 1.87 1.71 2oodA1 LYS 109 HB3 -0.98 -0.11 0.09 -0.04 1.79 0.74 2oodA1 LYS 109 HG2 -0.25 -0.07 0.08 -0.04 1.46 1.17 2oodA1 LYS 109 HG3 -0.12 0.16 0.17 -0.04 1.46 1.63 2oodA1 LYS 109 HD2 -0.25 0.05 0.08 -0.04 1.69 1.54 2oodA1 LYS 109 HD3 -0.78 -0.09 0.04 -0.04 1.68 0.81 2oodA1 LYS 109 HE2 -0.13 -0.05 0.04 -0.04 2.99 2.81 2oodA1 LYS 109 HE3 -0.06 0.11 0.06 -0.04 2.99 3.05 2oodA1 TYR 110 H 0.43 0.41 -0.39 -0.55 8.29 8.19 2oodA1 TYR 110 HA 0.16 0.06 0.40 -0.75 4.56 4.43 2oodA1 TYR 110 HB2 0.11 0.22 0.12 -0.04 3.06 3.46 2oodA1 TYR 110 HB3 0.08 -0.13 0.15 -0.04 2.98 3.03 2oodA1 TYR 110 HD2 0.09 0.02 0.05 -0.04 7.15 7.26 2oodA1 TYR 110 HE2 0.12 0.06 -0.06 -0.04 6.85 6.94 2oodA1 LYS 111 H 0.10 0.35 -0.76 -0.55 8.42 7.56 2oodA1 LYS 111 HA 0.09 -0.05 0.44 -0.75 4.32 4.04 2oodA1 LYS 111 HB2 0.06 0.27 0.16 -0.04 1.87 2.31 2oodA1 LYS 111 HB3 0.04 -0.06 -0.06 -0.04 1.79 1.66 2oodA1 LYS 111 HG2 0.05 -0.09 0.07 -0.04 1.46 1.45 2oodA1 LYS 111 HG3 0.08 0.02 0.07 -0.04 1.46 1.60 2oodA1 LYS 111 HD2 0.05 0.05 0.06 -0.04 1.69 1.81 2oodA1 LYS 111 HD3 0.03 -0.07 0.02 -0.04 1.68 1.62 2oodA1 LYS 111 HE2 0.02 -0.07 0.04 -0.04 2.99 2.93 2oodA1 LYS 111 HE3 0.04 0.08 0.07 -0.04 2.99 3.14 2oodA1 ASP 112 H 0.02 0.39 -0.08 -0.55 8.40 8.18 2oodA1 ASP 112 HA 0.02 0.04 0.54 -0.75 4.63 4.48 2oodA1 ASP 112 HB2 -0.01 0.06 0.16 -0.04 2.71 2.87 2oodA1 ASP 112 HB3 -0.01 0.20 0.27 -0.04 2.70 3.11 2oodA1 ARG 113 H 0.03 0.20 0.19 -0.55 8.46 8.32 2oodA1 ARG 113 HA 0.04 0.12 0.29 -0.75 4.34 4.04 2oodA1 ARG 113 HB2 0.04 0.06 0.13 -0.04 1.90 2.08 2oodA1 ARG 113 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 2oodA1 ARG 113 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 2oodA1 ARG 113 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2oodA1 ARG 113 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.18 2oodA1 ARG 113 HD3 0.04 0.05 -0.02 -0.04 3.22 3.24 2oodA1 ASN 114 H 0.03 0.07 -0.18 -0.55 8.53 7.90 2oodA1 ASN 114 HA 0.00 0.15 0.49 -0.75 4.76 4.65 2oodA1 ASN 114 HB2 0.03 -0.05 0.07 -0.04 2.88 2.90 2oodA1 ASN 114 HB3 0.01 0.07 -0.03 -0.04 2.79 2.80 2oodA1 ASN 114 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 2oodA1 ASN 114 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 2oodA1 TYR 115 H 0.09 0.11 -0.16 -0.55 8.29 7.77 2oodA1 TYR 115 HA -0.13 0.07 0.40 -0.75 4.56 4.15 2oodA1 TYR 115 HB2 -0.12 -0.06 0.10 -0.04 3.06 2.95 2oodA1 TYR 115 HB3 -0.25 0.20 0.01 -0.04 2.98 2.90 2oodA1 TYR 115 HD2 -0.52 -0.02 -0.18 -0.04 7.15 6.39 2oodA1 TYR 115 HE2 -0.07 0.03 -0.04 -0.04 6.85 6.74 2oodA1 ALA 116 H -0.01 0.48 -0.19 -0.55 8.40 8.13 2oodA1 ALA 116 HA -0.21 0.00 0.36 -0.75 4.34 3.74 2oodA1 ALA 116 HB3 0.09 0.05 -0.02 -0.04 1.41 1.50 2oodA1 ARG 117 H -0.02 0.47 -0.31 -0.55 8.46 8.04 2oodA1 ARG 117 HA 0.01 0.04 0.38 -0.75 4.34 4.01 2oodA1 ARG 117 HB2 0.01 0.05 0.14 -0.04 1.90 2.05 2oodA1 ARG 117 HB3 -0.02 0.08 0.15 -0.04 1.80 1.97 2oodA1 ARG 117 HG2 -0.01 -0.01 -0.15 -0.04 1.67 1.46 2oodA1 ARG 117 HG3 0.01 0.01 0.04 -0.04 1.67 1.68 2oodA1 ARG 117 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2oodA1 ARG 117 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2oodA1 GLU 118 H -0.12 0.40 -0.24 -0.55 8.60 8.09 2oodA1 GLU 118 HA -0.07 0.07 0.48 -0.75 4.29 4.02 2oodA1 GLU 118 HB2 -0.15 0.10 0.15 -0.04 2.09 2.15 2oodA1 GLU 118 HB3 -0.29 0.02 0.02 -0.04 1.99 1.70 2oodA1 GLU 118 HG2 -0.09 -0.02 0.07 -0.04 2.34 2.27 2oodA1 GLU 118 HG3 -0.08 -0.01 0.02 -0.04 2.34 2.23 2oodA1 GLY 119 H -0.23 0.63 -0.06 -0.55 8.43 8.22 2oodA1 GLY 119 HA2 -0.02 0.01 0.41 -0.51 4.01 3.89 2oodA1 GLY 119 HA3 0.08 0.05 0.28 -0.51 4.01 3.90 2oodA1 VAL 120 H 0.06 0.66 -0.13 -0.55 8.24 8.28 2oodA1 VAL 120 HA 0.11 -0.02 0.30 -0.75 4.13 3.77 2oodA1 VAL 120 HB 0.03 0.11 0.03 -0.04 2.12 2.26 2oodA1 VAL 120 HG13 0.05 0.05 -0.17 -0.04 0.97 0.86 2oodA1 VAL 120 HG23 0.03 0.01 -0.12 -0.04 0.95 0.82 2oodA1 LYS 121 H 0.02 0.32 -0.49 -0.55 8.42 7.71 2oodA1 LYS 121 HA 0.01 0.07 0.43 -0.75 4.32 4.08 2oodA1 LYS 121 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 2oodA1 LYS 121 HB3 -0.02 0.13 0.20 -0.04 1.79 2.06 2oodA1 LYS 121 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.23 2oodA1 LYS 121 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 2oodA1 LYS 121 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 2oodA1 LYS 121 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.56 2oodA1 LYS 121 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2oodA1 LYS 121 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2oodA1 ARG 122 H 0.00 0.57 0.00 -0.55 8.46 8.48 2oodA1 ARG 122 HA -0.06 0.01 0.45 -0.75 4.34 4.00 2oodA1 ARG 122 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 2oodA1 ARG 122 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.68 2oodA1 ARG 122 HG2 -0.05 -0.04 0.02 -0.04 1.67 1.56 2oodA1 ARG 122 HG3 -0.05 0.05 0.06 -0.04 1.67 1.70 2oodA1 ARG 122 HD2 -0.08 0.01 -0.12 -0.04 3.22 2.99 2oodA1 ARG 122 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.07 2oodA1 PHE 123 H 0.19 0.76 -0.16 -0.55 8.34 8.58 2oodA1 PHE 123 HA 0.03 -0.02 0.41 -0.75 4.62 4.28 2oodA1 PHE 123 HB2 0.09 0.00 0.04 -0.04 3.15 3.25 2oodA1 PHE 123 HB3 0.03 0.11 0.13 -0.04 3.06 3.29 2oodA1 PHE 123 HD2 0.15 0.04 -0.06 -0.04 7.28 7.37 2oodA1 PHE 123 HE2 -0.00 -0.01 -0.19 -0.04 7.38 7.13 2oodA1 PHE 123 HZ -0.03 -0.04 -0.20 -0.04 7.32 7.02 2oodA1 LEU 124 H 0.12 0.57 -0.12 -0.55 8.37 8.39 2oodA1 LEU 124 HA -0.22 0.04 0.40 -0.75 4.35 3.81 2oodA1 LEU 124 HB2 0.01 0.10 0.11 -0.04 1.64 1.81 2oodA1 LEU 124 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.57 2oodA1 LEU 124 HG 0.22 -0.03 0.03 -0.04 1.64 1.83 2oodA1 LEU 124 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 2oodA1 LEU 124 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 2oodA1 ASP 125 H -0.09 0.44 -0.25 -0.55 8.40 7.95 2oodA1 ASP 125 HA -0.13 0.08 0.45 -0.75 4.63 4.27 2oodA1 ASP 125 HB2 -0.12 0.03 0.16 -0.04 2.71 2.73 2oodA1 ASP 125 HB3 -0.12 -0.07 -0.01 -0.04 2.70 2.46 2oodA1 ALA 126 H -0.29 0.62 -0.12 -0.55 8.40 8.06 2oodA1 ALA 126 HA -0.36 -0.03 0.36 -0.75 4.34 3.56 2oodA1 ALA 126 HB3 -1.01 0.01 0.09 -0.04 1.41 0.47 2oodA1 LEU 127 H -0.31 0.43 -0.31 -0.55 8.37 7.64 2oodA1 LEU 127 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 2oodA1 LEU 127 HB2 -0.25 0.11 0.10 -0.04 1.64 1.56 2oodA1 LEU 127 HB3 -0.14 0.14 -0.08 -0.04 1.64 1.52 2oodA1 LEU 127 HG -0.45 0.08 -0.01 -0.04 1.64 1.22 2oodA1 LEU 127 HD13 -0.48 -0.02 -0.17 -0.04 0.93 0.22 2oodA1 LEU 127 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.77 2oodA1 LEU 128 H -0.20 0.47 -0.20 -0.55 8.37 7.90 2oodA1 LEU 128 HA -0.14 0.17 0.44 -0.75 4.35 4.07 2oodA1 LEU 128 HB2 -0.20 0.05 0.14 -0.04 1.64 1.58 2oodA1 LEU 128 HB3 -0.14 -0.09 -0.07 -0.04 1.64 1.29 2oodA1 LEU 128 HG -0.11 0.16 0.07 -0.04 1.64 1.71 2oodA1 LEU 128 HD13 -0.07 -0.03 -0.07 -0.04 0.93 0.72 2oodA1 LEU 128 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.74 2oodA1 ALA 129 H -0.39 0.61 -0.09 -0.55 8.40 7.98 2oodA1 ALA 129 HA -1.61 0.03 0.36 -0.75 4.34 2.36 2oodA1 ALA 129 HB3 -0.41 -0.01 0.06 -0.04 1.41 1.00 2oodA1 ALA 130 H -0.18 0.19 -0.93 -0.55 8.40 6.94 2oodA1 ALA 130 HA -0.00 0.07 0.79 -0.75 4.34 4.45 2oodA1 ALA 130 HB3 0.03 -0.03 -0.05 -0.04 1.41 1.32 2oodA1 GLY 131 H -0.07 0.38 -0.21 -0.55 8.43 7.98 2oodA1 GLY 131 HA2 -0.07 0.02 0.26 -0.51 4.01 3.72 2oodA1 GLY 131 HA3 0.09 0.11 0.78 -0.51 4.01 4.49 2oodA1 THR 132 H 0.03 0.40 -0.01 -0.55 8.28 8.15 2oodA1 THR 132 HA 0.11 0.16 0.72 -0.75 4.39 4.62 2oodA1 THR 132 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 2oodA1 THR 132 HG23 0.00 0.01 -0.22 -0.04 1.22 0.96 2oodA1 THR 133 H 0.01 0.34 0.20 -0.55 8.28 8.29 2oodA1 THR 133 HA -0.03 0.16 0.80 -0.75 4.39 4.57 2oodA1 THR 133 HB -0.00 0.06 0.05 -0.04 4.32 4.38 2oodA1 THR 133 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 2oodA1 THR 134 H 0.01 0.26 0.17 -0.55 8.28 8.16 2oodA1 THR 134 HA -0.02 0.46 0.95 -0.75 4.39 5.02 2oodA1 THR 134 HB -0.00 -0.12 0.00 -0.04 4.32 4.16 2oodA1 THR 134 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.02 2oodA1 CYS 135 H -0.05 0.36 0.27 -0.55 8.50 8.54 2oodA1 CYS 135 HA -0.03 0.29 0.81 -0.75 4.58 4.89 2oodA1 CYS 135 HB2 0.00 -0.09 0.01 -0.04 2.97 2.85 2oodA1 CYS 135 HB3 -0.03 0.03 -0.29 -0.04 2.97 2.65 2oodA1 GLN 136 H -0.07 0.42 0.23 -0.55 8.47 8.49 2oodA1 GLN 136 HA -0.22 0.26 0.91 -0.75 4.36 4.56 2oodA1 GLN 136 HB2 -0.15 0.03 -0.01 -0.04 2.15 1.98 2oodA1 GLN 136 HB3 -0.14 -0.04 -0.01 -0.04 2.02 1.79 2oodA1 GLN 136 HG2 -0.40 -0.08 -0.29 -0.04 2.40 1.59 2oodA1 GLN 136 HG3 -0.30 0.02 -0.17 -0.04 2.39 1.89 2oodA1 GLN 136 HE21 0.05 0.11 -0.15 -0.04 6.97 6.94 2oodA1 GLN 136 HE22 -0.16 -0.05 -0.21 -0.04 7.69 7.23 2oodA1 ALA 137 H -0.24 0.78 0.27 -0.55 8.40 8.65 2oodA1 ALA 137 HA -0.19 0.17 1.15 -0.75 4.34 4.71 2oodA1 ALA 137 HB3 -0.12 -0.02 -0.06 -0.04 1.41 1.16 2oodA1 PHE 138 H -0.12 0.71 0.48 -0.55 8.34 8.86 2oodA1 PHE 138 HA -0.19 0.17 0.68 -0.75 4.62 4.53 2oodA1 PHE 138 HB2 -0.61 -0.07 0.17 -0.04 3.15 2.60 2oodA1 PHE 138 HB3 -0.01 0.04 0.03 -0.04 3.06 3.08 2oodA1 PHE 138 HD2 -0.46 0.02 -0.10 -0.04 7.28 6.70 2oodA1 PHE 138 HE2 -0.86 0.06 -0.19 -0.04 7.38 6.34 2oodA1 PHE 138 HZ -0.60 0.09 -0.26 -0.04 7.32 6.51 2oodA1 THR 139 H 0.07 0.23 0.17 -0.55 8.28 8.19 2oodA1 THR 139 HA -0.11 0.08 0.81 -0.75 4.39 4.41 2oodA1 THR 139 HB -0.06 -0.23 0.09 -0.04 4.32 4.08 2oodA1 THR 139 HG23 -0.21 0.02 -0.26 -0.04 1.22 0.72 2oodA1 SER 140 H 0.01 0.05 0.13 -0.55 8.46 8.10 2oodA1 SER 140 HA 0.24 0.25 0.84 -0.75 4.49 5.06 2oodA1 SER 140 HB2 0.32 -0.03 0.17 -0.04 3.95 4.36 2oodA1 SER 140 HB3 0.13 0.05 0.11 -0.04 3.93 4.18 2oodA1 SER 141 H -0.25 0.16 0.14 -0.55 8.46 7.96 2oodA1 SER 141 HA -0.01 0.24 0.48 -0.75 4.49 4.45 2oodA1 SER 141 HB2 -0.23 -0.07 0.11 -0.04 3.95 3.71 2oodA1 SER 141 HB3 -0.41 0.03 0.16 -0.04 3.93 3.66 2oodA1 SER 142 H 0.01 -0.01 -0.29 -0.55 8.46 7.61 2oodA1 SER 142 HA 0.01 0.24 0.74 -0.75 4.49 4.73 2oodA1 SER 142 HB2 0.03 0.10 0.04 -0.04 3.95 4.08 2oodA1 SER 142 HB3 0.08 -0.03 0.02 -0.04 3.93 3.96 2oodA1 PRO 143 HA 0.08 0.08 0.32 -0.51 4.44 4.40 2oodA1 PRO 143 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 2oodA1 PRO 143 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 2oodA1 PRO 143 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 2oodA1 PRO 143 HG3 0.03 0.07 0.04 -0.04 2.03 2.13 2oodA1 PRO 143 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2oodA1 PRO 143 HD3 0.03 0.31 0.28 -0.04 3.65 4.23 2oodA1 VAL 144 H 0.06 0.10 -0.40 -0.55 8.24 7.45 2oodA1 VAL 144 HA 0.07 0.04 0.33 -0.75 4.13 3.82 2oodA1 VAL 144 HB 0.09 0.09 0.10 -0.04 2.12 2.36 2oodA1 VAL 144 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 2oodA1 VAL 144 HG23 0.05 0.06 0.08 -0.04 0.95 1.10 2oodA1 ALA 145 H 0.11 0.23 -0.09 -0.55 8.40 8.10 2oodA1 ALA 145 HA 0.13 0.03 0.34 -0.75 4.34 4.08 2oodA1 ALA 145 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 2oodA1 THR 146 H 0.03 0.20 -0.41 -0.55 8.28 7.56 2oodA1 THR 146 HA -0.16 0.06 0.37 -0.75 4.39 3.91 2oodA1 THR 146 HB 0.09 0.11 0.04 -0.04 4.32 4.52 2oodA1 THR 146 HG23 0.15 -0.00 -0.23 -0.04 1.22 1.10 2oodA1 GLU 147 H 0.06 0.57 -0.03 -0.55 8.60 8.66 2oodA1 GLU 147 HA -0.04 0.06 0.41 -0.75 4.29 3.97 2oodA1 GLU 147 HB2 0.10 0.04 0.16 -0.04 2.09 2.34 2oodA1 GLU 147 HB3 0.18 -0.03 0.00 -0.04 1.99 2.11 2oodA1 GLU 147 HG2 0.31 -0.00 -0.01 -0.04 2.34 2.59 2oodA1 GLU 147 HG3 0.15 0.23 0.04 -0.04 2.34 2.72 2oodA1 GLU 148 H 0.03 0.59 -0.04 -0.55 8.60 8.64 2oodA1 GLU 148 HA 0.03 0.01 0.35 -0.75 4.29 3.93 2oodA1 GLU 148 HB2 0.04 0.07 -0.04 -0.04 2.09 2.12 2oodA1 GLU 148 HB3 0.03 -0.00 -0.11 -0.04 1.99 1.86 2oodA1 GLU 148 HG2 0.05 0.06 -0.02 -0.04 2.34 2.39 2oodA1 GLU 148 HG3 0.04 -0.05 -0.11 -0.04 2.34 2.17 2oodA1 LEU 149 H -0.08 0.36 -0.44 -0.55 8.37 7.66 2oodA1 LEU 149 HA -0.05 0.03 0.44 -0.75 4.35 4.01 2oodA1 LEU 149 HB2 -0.18 -0.04 0.06 -0.04 1.64 1.43 2oodA1 LEU 149 HB3 -0.33 0.09 0.12 -0.04 1.64 1.49 2oodA1 LEU 149 HG -0.34 0.06 -0.41 -0.04 1.64 0.91 2oodA1 LEU 149 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2oodA1 LEU 149 HD23 -0.38 -0.02 -0.12 -0.04 0.89 0.34 2oodA1 PHE 150 H -0.21 0.52 -0.04 -0.55 8.34 8.07 2oodA1 PHE 150 HA -0.13 0.08 0.39 -0.75 4.62 4.20 2oodA1 PHE 150 HB2 -0.87 0.06 0.15 -0.04 3.15 2.45 2oodA1 PHE 150 HB3 -0.45 0.02 -0.05 -0.04 3.06 2.54 2oodA1 PHE 150 HD2 -0.39 0.00 -0.07 -0.04 7.28 6.78 2oodA1 PHE 150 HE2 0.05 0.01 -0.14 -0.04 7.38 7.26 2oodA1 PHE 150 HZ 0.00 0.19 -0.15 -0.04 7.32 7.31 2oodA1 GLU 151 H 0.03 0.48 -0.21 -0.55 8.60 8.35 2oodA1 GLU 151 HA 0.11 0.09 0.49 -0.75 4.29 4.23 2oodA1 GLU 151 HB2 0.07 0.10 0.10 -0.04 2.09 2.33 2oodA1 GLU 151 HB3 0.07 -0.05 -0.03 -0.04 1.99 1.94 2oodA1 GLU 151 HG2 0.14 -0.02 0.01 -0.04 2.34 2.43 2oodA1 GLU 151 HG3 0.26 0.02 -0.02 -0.04 2.34 2.56 2oodA1 GLU 152 H 0.03 0.50 -0.13 -0.55 8.60 8.45 2oodA1 GLU 152 HA 0.03 0.01 0.48 -0.75 4.29 4.05 2oodA1 GLU 152 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 2oodA1 GLU 152 HB3 0.02 0.11 0.08 -0.04 1.99 2.16 2oodA1 GLU 152 HG2 0.02 -0.03 -0.14 -0.04 2.34 2.15 2oodA1 GLU 152 HG3 0.02 0.05 -0.16 -0.04 2.34 2.21 2oodA1 ALA 153 H 0.03 0.34 -0.45 -0.55 8.40 7.78 2oodA1 ALA 153 HA 0.02 0.06 0.41 -0.75 4.34 4.08 2oodA1 ALA 153 HB3 0.04 0.06 0.06 -0.04 1.41 1.53 2oodA1 SER 154 H 0.06 0.29 -0.30 -0.55 8.46 7.97 2oodA1 SER 154 HA 0.05 0.04 0.50 -0.75 4.49 4.32 2oodA1 SER 154 HB2 0.06 0.14 0.20 -0.04 3.95 4.32 2oodA1 SER 154 HB3 0.05 -0.06 0.03 -0.04 3.93 3.91 2oodA1 ARG 155 H 0.03 0.36 -0.12 -0.55 8.46 8.18 2oodA1 ARG 155 HA 0.02 0.01 0.37 -0.75 4.34 3.98 2oodA1 ARG 155 HB2 0.01 0.11 0.08 -0.04 1.90 2.06 2oodA1 ARG 155 HB3 0.01 -0.05 0.05 -0.04 1.80 1.76 2oodA1 ARG 155 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 2oodA1 ARG 155 HG3 0.03 0.26 0.14 -0.04 1.67 2.05 2oodA1 ARG 155 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2oodA1 ARG 155 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 2oodA1 ARG 156 H 0.01 0.26 -0.49 -0.55 8.46 7.69 2oodA1 ARG 156 HA -0.01 0.08 0.67 -0.75 4.34 4.33 2oodA1 ARG 156 HB2 -0.01 0.09 -0.00 -0.04 1.90 1.94 2oodA1 ARG 156 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.80 2oodA1 ARG 156 HG2 -0.01 -0.10 -0.12 -0.04 1.67 1.40 2oodA1 ARG 156 HG3 -0.00 0.36 0.08 -0.04 1.67 2.06 2oodA1 ARG 156 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.14 2oodA1 ARG 156 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2oodA1 ASN 157 H 0.02 0.07 -0.61 -0.55 8.53 7.47 2oodA1 ASN 157 HA 0.02 -0.03 0.31 -0.75 4.76 4.30 2oodA1 ASN 157 HB2 0.02 0.01 -0.18 -0.04 2.88 2.69 2oodA1 ASN 157 HB3 0.02 0.11 0.07 -0.04 2.79 2.94 2oodA1 ASN 157 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 2oodA1 ASN 157 HD22 0.03 0.02 -0.00 -0.04 7.74 7.74 2oodA1 ARG 159 HA -0.00 0.09 0.27 -0.75 4.34 3.94 2oodA1 ARG 159 HB2 0.00 -0.02 0.11 -0.04 1.90 1.96 2oodA1 ARG 159 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.78 2oodA1 ARG 159 HG2 -0.07 -0.10 -0.22 -0.04 1.67 1.25 2oodA1 ARG 159 HG3 -0.05 0.28 0.06 -0.04 1.67 1.92 2oodA1 ARG 159 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 2oodA1 ARG 159 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2oodA1 VAL 160 H -0.01 0.35 0.21 -0.55 8.24 8.23 2oodA1 VAL 160 HA -0.08 0.09 0.93 -0.75 4.13 4.32 2oodA1 VAL 160 HB 0.01 -0.08 0.00 -0.04 2.12 2.01 2oodA1 VAL 160 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.57 2oodA1 VAL 160 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 2oodA1 ILE 161 H -0.17 0.60 0.35 -0.55 8.25 8.48 2oodA1 ILE 161 HA -0.23 0.33 0.95 -0.75 4.18 4.48 2oodA1 ILE 161 HB -0.30 -0.17 0.14 -0.04 1.89 1.53 2oodA1 ILE 161 HG12 -0.27 -0.04 -0.12 -0.04 1.49 1.01 2oodA1 ILE 161 HG13 -0.36 0.01 -0.11 -0.04 1.21 0.70 2oodA1 ILE 161 HG23 -0.54 0.01 -0.18 -0.04 0.93 0.18 2oodA1 ILE 161 HD13 -0.88 0.03 -0.15 -0.04 0.88 -0.16 2oodA1 ALA 162 H -0.09 0.60 0.39 -0.55 8.40 8.74 2oodA1 ALA 162 HA -0.37 0.24 0.57 -0.75 4.34 4.03 2oodA1 ALA 162 HB3 -0.66 -0.02 -0.07 -0.04 1.41 0.61 2oodA1 GLY 163 H -0.33 0.28 0.19 -0.55 8.43 8.03 2oodA1 GLY 163 HA2 -0.25 -0.02 0.36 -0.51 4.01 3.59 2oodA1 GLY 163 HA3 -0.75 0.36 0.46 -0.51 4.01 3.57 2oodA1 LEU 164 H 0.25 0.13 0.11 -0.55 8.37 8.31 2oodA1 LEU 164 HA 0.10 0.02 0.40 -0.75 4.35 4.11 2oodA1 LEU 164 HB2 0.12 -0.03 0.03 -0.04 1.64 1.72 2oodA1 LEU 164 HB3 0.07 -0.00 0.12 -0.04 1.64 1.79 2oodA1 LEU 164 HG 0.28 0.02 -0.35 -0.04 1.64 1.55 2oodA1 LEU 164 HD13 0.08 0.09 -0.37 -0.04 0.93 0.70 2oodA1 LEU 164 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 2oodA1 THR 165 H 0.12 0.29 0.10 -0.55 8.28 8.25 2oodA1 THR 165 HA 0.22 0.37 0.75 -0.75 4.39 4.98 2oodA1 THR 165 HB 0.19 0.01 -0.13 -0.04 4.32 4.35 2oodA1 THR 165 HG23 0.33 -0.01 -0.14 -0.04 1.22 1.36 2oodA1 GLY 166 H 0.21 0.50 0.23 -0.55 8.43 8.82 2oodA1 GLY 166 HA2 0.01 0.03 0.44 -0.51 4.01 3.98 2oodA1 GLY 166 HA3 -0.72 -0.02 0.30 -0.51 4.01 3.06 2oodA1 ILE 167 H -0.08 0.25 0.24 -0.55 8.25 8.11 2oodA1 ILE 167 HA 0.06 0.14 0.85 -0.75 4.18 4.48 2oodA1 ILE 167 HB 0.20 0.05 -0.11 -0.04 1.89 1.99 2oodA1 ILE 167 HG12 0.17 -0.06 -0.14 -0.04 1.49 1.43 2oodA1 ILE 167 HG13 0.05 0.03 -0.29 -0.04 1.21 0.96 2oodA1 ILE 167 HG23 -0.15 -0.03 0.05 -0.04 0.93 0.76 2oodA1 ILE 167 HD13 0.36 0.03 0.04 -0.04 0.88 1.27 2oodA1 ASP 168 H -0.05 0.87 0.41 -0.55 8.40 9.08 2oodA1 ASP 168 HA -0.07 0.16 0.90 -0.75 4.63 4.87 2oodA1 ASP 168 HB2 -0.10 0.04 0.19 -0.04 2.71 2.81 2oodA1 ASP 168 HB3 -0.09 -0.13 0.09 -0.04 2.70 2.52 2oodA1 ARG 169 H -0.12 0.21 -0.06 -0.55 8.46 7.94 2oodA1 ARG 169 HA -0.11 0.20 0.88 -0.75 4.34 4.55 2oodA1 ARG 169 HB2 -0.30 0.18 -0.05 -0.04 1.90 1.69 2oodA1 ARG 169 HB3 -0.20 -0.05 0.13 -0.04 1.80 1.63 2oodA1 ARG 169 HG2 -0.13 0.03 -0.11 -0.04 1.67 1.42 2oodA1 ARG 169 HG3 -0.14 -0.24 -0.23 -0.04 1.67 1.02 2oodA1 ARG 169 HD2 -0.24 0.08 -0.29 -0.04 3.22 2.73 2oodA1 ARG 169 HD3 -0.26 0.06 -0.04 -0.04 3.22 2.94 2oodA1 ASN 170 H -0.16 0.11 0.12 -0.55 8.53 8.05 2oodA1 ASN 170 HA -0.09 -0.01 0.30 -0.75 4.76 4.21 2oodA1 ASN 170 HB2 -0.41 0.12 -0.24 -0.04 2.88 2.32 2oodA1 ASN 170 HB3 -0.05 -0.04 0.15 -0.04 2.79 2.81 2oodA1 ASN 170 HD21 -1.02 -0.05 0.02 -0.04 7.03 5.94 2oodA1 ASN 170 HD22 -1.57 0.55 0.02 -0.04 7.74 6.69 2oodA1 ALA 171 H -0.07 0.21 -0.25 -0.55 8.40 7.75 2oodA1 ALA 171 HA -0.20 0.11 0.54 -0.75 4.34 4.04 2oodA1 ALA 171 HB3 -0.28 0.02 -0.17 -0.04 1.41 0.94 2oodA1 PRO 172 HA -0.03 0.04 0.39 -0.51 4.44 4.33 2oodA1 PRO 172 HB2 0.01 -0.06 0.00 -0.04 2.28 2.20 2oodA1 PRO 172 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2oodA1 PRO 172 HG2 -0.07 0.09 0.03 -0.04 2.03 2.04 2oodA1 PRO 172 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2oodA1 PRO 172 HD2 -0.57 0.11 0.11 -0.04 3.68 3.29 2oodA1 PRO 172 HD3 -0.28 0.17 0.15 -0.04 3.65 3.66 2oodA1 ALA 173 H -0.01 0.13 0.19 -0.55 8.40 8.17 2oodA1 ALA 173 HA -0.01 0.17 0.49 -0.75 4.34 4.23 2oodA1 ALA 173 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2oodA1 GLU 174 H 0.02 0.02 -0.09 -0.55 8.60 8.00 2oodA1 GLU 174 HA 0.02 0.14 0.46 -0.75 4.29 4.15 2oodA1 GLU 174 HB2 0.04 0.05 0.09 -0.04 2.09 2.22 2oodA1 GLU 174 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 2oodA1 GLU 174 HG2 0.08 0.04 -0.21 -0.04 2.34 2.21 2oodA1 GLU 174 HG3 0.04 0.04 -0.06 -0.04 2.34 2.32 2oodA1 PHE 175 H 0.10 0.05 -0.68 -0.55 8.34 7.27 2oodA1 PHE 175 HA -0.02 0.15 0.81 -0.75 4.62 4.81 2oodA1 PHE 175 HB2 -0.07 -0.08 -0.07 -0.04 3.15 2.89 2oodA1 PHE 175 HB3 -0.20 0.07 -0.06 -0.04 3.06 2.83 2oodA1 PHE 175 HD2 -0.17 0.02 -0.12 -0.04 7.28 6.97 2oodA1 PHE 175 HE2 0.08 0.03 -0.12 -0.04 7.38 7.32 2oodA1 PHE 175 HZ 0.10 0.04 0.01 -0.04 7.32 7.43 2oodA1 ILE 176 H -0.01 0.31 -0.05 -0.55 8.25 7.95 2oodA1 ILE 176 HA -0.19 0.09 0.56 -0.75 4.18 3.88 2oodA1 ILE 176 HB -0.06 0.10 0.11 -0.04 1.89 2.00 2oodA1 ILE 176 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 2oodA1 ILE 176 HG13 -0.03 0.09 0.12 -0.04 1.21 1.34 2oodA1 ILE 176 HG23 -0.03 0.00 -0.31 -0.04 0.93 0.55 2oodA1 ILE 176 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 2oodA1 ASP 177 H -0.08 0.48 0.32 -0.55 8.40 8.58 2oodA1 ASP 177 HA -0.03 0.08 0.71 -0.75 4.63 4.64 2oodA1 ASP 177 HB2 -0.07 0.15 -0.23 -0.04 2.71 2.51 2oodA1 ASP 177 HB3 0.00 -0.01 0.03 -0.04 2.70 2.69 2oodA1 THR 178 H 0.01 0.14 0.14 -0.55 8.28 8.02 2oodA1 THR 178 HA 0.01 0.13 0.42 -0.75 4.39 4.20 2oodA1 THR 178 HB 0.03 0.01 0.18 -0.04 4.32 4.51 2oodA1 THR 178 HG23 0.05 -0.04 -0.06 -0.04 1.22 1.13 2oodA1 PRO 179 HA 0.12 0.14 0.44 -0.51 4.44 4.63 2oodA1 PRO 179 HB2 0.05 0.05 -0.02 -0.04 2.28 2.32 2oodA1 PRO 179 HB3 0.04 0.07 -0.15 -0.04 2.02 1.93 2oodA1 PRO 179 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 2oodA1 PRO 179 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2oodA1 PRO 179 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 2oodA1 PRO 179 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 2oodA1 GLU 180 H 0.08 0.09 -0.18 -0.55 8.60 8.04 2oodA1 GLU 180 HA 0.13 0.14 0.40 -0.75 4.29 4.21 2oodA1 GLU 180 HB2 0.06 -0.09 0.10 -0.04 2.09 2.12 2oodA1 GLU 180 HB3 0.08 0.07 -0.02 -0.04 1.99 2.08 2oodA1 GLU 180 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 2oodA1 GLU 180 HG3 0.05 0.07 0.02 -0.04 2.34 2.44 2oodA1 ASN 181 H 0.09 0.05 -0.14 -0.55 8.53 7.98 2oodA1 ASN 181 HA 0.06 0.04 0.39 -0.75 4.76 4.49 2oodA1 ASN 181 HB2 0.07 0.09 0.05 -0.04 2.88 3.04 2oodA1 ASN 181 HB3 0.05 0.05 0.01 -0.04 2.79 2.86 2oodA1 ASN 181 HD21 0.02 0.03 0.05 -0.04 7.03 7.10 2oodA1 ASN 181 HD22 0.03 -0.04 0.09 -0.04 7.74 7.77 2oodA1 PHE 182 H 0.24 0.50 -0.35 -0.55 8.34 8.18 2oodA1 PHE 182 HA 0.04 0.03 0.37 -0.75 4.62 4.30 2oodA1 PHE 182 HB2 0.04 0.05 0.03 -0.04 3.15 3.23 2oodA1 PHE 182 HB3 0.07 0.09 0.15 -0.04 3.06 3.33 2oodA1 PHE 182 HD2 0.08 0.02 -0.10 -0.04 7.28 7.23 2oodA1 PHE 182 HE2 0.10 0.14 -0.12 -0.04 7.38 7.47 2oodA1 PHE 182 HZ 0.11 -0.02 -0.08 -0.04 7.32 7.29 2oodA1 TYR 183 H 0.31 0.54 -0.10 -0.55 8.29 8.49 2oodA1 TYR 183 HA -0.12 0.05 0.39 -0.75 4.56 4.13 2oodA1 TYR 183 HB2 0.12 -0.02 0.13 -0.04 3.06 3.24 2oodA1 TYR 183 HB3 0.06 0.07 0.20 -0.04 2.98 3.26 2oodA1 TYR 183 HD2 0.04 0.00 -0.04 -0.04 7.15 7.11 2oodA1 TYR 183 HE2 0.05 0.02 -0.08 -0.04 6.85 6.79 2oodA1 ARG 184 H 0.07 0.57 -0.10 -0.55 8.46 8.45 2oodA1 ARG 184 HA -0.19 0.04 0.42 -0.75 4.34 3.85 2oodA1 ARG 184 HB2 0.05 0.01 0.09 -0.04 1.90 2.00 2oodA1 ARG 184 HB3 -0.00 0.03 0.22 -0.04 1.80 2.00 2oodA1 ARG 184 HG2 -0.05 0.00 -0.15 -0.04 1.67 1.43 2oodA1 ARG 184 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 2oodA1 ARG 184 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2oodA1 ARG 184 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2oodA1 ASP 185 H -0.08 0.81 0.07 -0.55 8.40 8.65 2oodA1 ASP 185 HA -0.09 -0.02 0.43 -0.75 4.63 4.20 2oodA1 ASP 185 HB2 -0.07 0.10 0.14 -0.04 2.71 2.84 2oodA1 ASP 185 HB3 -0.03 -0.08 0.05 -0.04 2.70 2.60 2oodA1 SER 186 H -0.36 0.76 -0.08 -0.55 8.46 8.25 2oodA1 SER 186 HA -0.17 -0.07 0.43 -0.75 4.49 3.92 2oodA1 SER 186 HB2 -0.47 0.09 0.13 -0.04 3.95 3.67 2oodA1 SER 186 HB3 -0.23 -0.01 0.02 -0.04 3.93 3.67 2oodA1 LYS 187 H -0.39 0.51 -0.30 -0.55 8.42 7.68 2oodA1 LYS 187 HA -0.35 0.05 0.41 -0.75 4.32 3.68 2oodA1 LYS 187 HB2 -0.72 0.25 0.21 -0.04 1.87 1.57 2oodA1 LYS 187 HB3 -0.33 0.06 0.15 -0.04 1.79 1.63 2oodA1 LYS 187 HG2 -0.24 -0.07 0.00 -0.04 1.46 1.11 2oodA1 LYS 187 HG3 -0.13 -0.03 -0.00 -0.04 1.46 1.26 2oodA1 LYS 187 HD2 -0.07 0.02 0.03 -0.04 1.69 1.63 2oodA1 LYS 187 HD3 -0.32 -0.03 -0.00 -0.04 1.68 1.29 2oodA1 LYS 187 HE2 0.37 0.02 0.00 -0.04 2.99 3.33 2oodA1 LYS 187 HE3 0.25 0.06 -0.02 -0.04 2.99 3.23 2oodA1 ARG 188 H -0.21 0.42 -0.11 -0.55 8.46 8.00 2oodA1 ARG 188 HA -0.15 0.04 0.48 -0.75 4.34 3.96 2oodA1 ARG 188 HB2 -0.10 -0.01 0.12 -0.04 1.90 1.87 2oodA1 ARG 188 HB3 -0.10 0.10 0.22 -0.04 1.80 1.98 2oodA1 ARG 188 HG2 -0.08 -0.00 -0.21 -0.04 1.67 1.34 2oodA1 ARG 188 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.55 2oodA1 ARG 188 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2oodA1 ARG 188 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.12 2oodA1 LEU 189 H -0.17 0.67 0.00 -0.55 8.37 8.33 2oodA1 LEU 189 HA -0.01 -0.02 0.37 -0.75 4.35 3.94 2oodA1 LEU 189 HB2 -0.16 0.09 0.12 -0.04 1.64 1.66 2oodA1 LEU 189 HB3 0.26 -0.03 0.00 -0.04 1.64 1.83 2oodA1 LEU 189 HG 0.01 0.25 0.10 -0.04 1.64 1.95 2oodA1 LEU 189 HD13 0.17 -0.05 -0.06 -0.04 0.93 0.95 2oodA1 LEU 189 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.02 2oodA1 ILE 190 H -0.52 0.54 -0.25 -0.55 8.25 7.47 2oodA1 ILE 190 HA -0.59 -0.06 0.45 -0.75 4.18 3.23 2oodA1 ILE 190 HB -0.61 0.11 0.13 -0.04 1.89 1.47 2oodA1 ILE 190 HG12 -0.90 -0.07 0.00 -0.04 1.49 0.48 2oodA1 ILE 190 HG13 -1.12 0.18 0.10 -0.04 1.21 0.33 2oodA1 ILE 190 HG23 -0.58 0.00 -0.07 -0.04 0.93 0.25 2oodA1 ILE 190 HD13 -0.43 -0.02 -0.09 -0.04 0.88 0.29 2oodA1 ALA 191 H -0.27 0.30 -0.33 -0.55 8.40 7.55 2oodA1 ALA 191 HA -0.11 0.05 0.40 -0.75 4.34 3.92 2oodA1 ALA 191 HB3 -0.13 0.03 0.17 -0.04 1.41 1.44 2oodA1 GLN 192 H -0.28 0.44 0.04 -0.55 8.47 8.12 2oodA1 GLN 192 HA -0.32 0.04 0.38 -0.75 4.36 3.71 2oodA1 GLN 192 HB2 -0.72 -0.00 0.08 -0.04 2.15 1.47 2oodA1 GLN 192 HB3 -1.11 -0.04 -0.03 -0.04 2.02 0.81 2oodA1 GLN 192 HG2 -0.26 -0.01 0.02 -0.04 2.40 2.11 2oodA1 GLN 192 HG3 -0.24 0.05 0.03 -0.04 2.39 2.19 2oodA1 GLN 192 HE21 -0.06 -0.07 -0.03 -0.04 6.97 6.77 2oodA1 GLN 192 HE22 -0.11 -0.00 -0.03 -0.04 7.69 7.51 2oodA1 TYR 193 H -0.27 0.41 -0.26 -0.55 8.29 7.62 2oodA1 TYR 193 HA -0.24 0.26 1.18 -0.75 4.56 5.01 2oodA1 TYR 193 HB2 -0.75 0.04 -0.02 -0.04 3.06 2.29 2oodA1 TYR 193 HB3 -1.15 -0.04 -0.08 -0.04 2.98 1.66 2oodA1 TYR 193 HD2 -0.16 0.10 -0.04 -0.04 7.15 7.00 2oodA1 TYR 193 HE2 0.04 -0.06 -0.07 -0.04 6.85 6.72 2oodA1 HIS 194 H -0.04 0.19 0.11 -0.55 8.41 8.12 2oodA1 HIS 194 HA -0.01 -0.10 0.29 -0.75 4.63 4.05 2oodA1 HIS 194 HB2 -0.01 -0.13 0.22 -0.04 3.26 3.30 2oodA1 HIS 194 HB3 -0.06 0.19 0.19 -0.04 3.20 3.48 2oodA1 HIS 194 HD2 0.09 -0.02 -0.09 -0.04 6.97 6.90 2oodA1 HIS 194 HE1 0.58 0.12 0.07 -0.04 7.75 8.47 2oodA1 ASP 195 H -0.32 0.34 0.37 -0.55 8.40 8.23 2oodA1 ASP 195 HA -0.20 0.13 0.34 -0.75 4.63 4.15 2oodA1 ASP 195 HB2 -0.65 -0.09 -0.11 -0.04 2.71 1.82 2oodA1 ASP 195 HB3 -0.20 0.10 0.08 -0.04 2.70 2.65 2oodA1 LYS 196 H -0.09 0.49 -0.17 -0.55 8.42 8.09 2oodA1 LYS 196 HA -0.04 0.05 0.79 -0.75 4.32 4.36 2oodA1 LYS 196 HB2 -0.04 0.03 0.18 -0.04 1.87 1.99 2oodA1 LYS 196 HB3 -0.03 -0.13 0.04 -0.04 1.79 1.63 2oodA1 LYS 196 HG2 -0.09 0.20 -0.50 -0.04 1.46 1.04 2oodA1 LYS 196 HG3 -0.11 0.18 -0.16 -0.04 1.46 1.32 2oodA1 LYS 196 HD2 -0.05 -0.13 0.00 -0.04 1.69 1.46 2oodA1 LYS 196 HD3 -0.05 0.04 -0.07 -0.04 1.68 1.56 2oodA1 LYS 196 HE2 -0.06 -0.15 -0.02 -0.04 2.99 2.72 2oodA1 LYS 196 HE3 -0.07 0.13 -0.07 -0.04 2.99 2.94 2oodA1 GLY 197 H -0.01 0.14 0.10 -0.55 8.43 8.11 2oodA1 GLY 197 HA2 0.01 0.03 0.33 -0.51 4.01 3.86 2oodA1 GLY 197 HA3 0.01 0.03 0.56 -0.51 4.01 4.10 2oodA1 ARG 198 H 0.02 0.12 0.14 -0.55 8.46 8.19 2oodA1 ARG 198 HA 0.00 0.20 0.71 -0.75 4.34 4.50 2oodA1 ARG 198 HB2 0.02 0.02 -0.11 -0.04 1.90 1.79 2oodA1 ARG 198 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 2oodA1 ARG 198 HG2 0.02 0.00 -0.10 -0.04 1.67 1.55 2oodA1 ARG 198 HG3 0.02 -0.13 -0.10 -0.04 1.67 1.42 2oodA1 ARG 198 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2oodA1 ARG 198 HD3 0.02 0.15 -0.75 -0.04 3.22 2.60 2oodA1 ASN 199 H 0.01 0.34 -0.24 -0.55 8.53 8.09 2oodA1 ASN 199 HA 0.10 0.09 0.71 -0.75 4.76 4.91 2oodA1 ASN 199 HB2 -0.03 0.23 0.17 -0.04 2.88 3.21 2oodA1 ASN 199 HB3 -0.10 -0.08 -0.07 -0.04 2.79 2.49 2oodA1 ASN 199 HD21 0.14 0.04 0.03 -0.04 7.03 7.20 2oodA1 ASN 199 HD22 0.08 0.11 0.08 -0.04 7.74 7.97 2oodA1 LEU 200 H 0.09 0.69 0.42 -0.55 8.37 9.02 2oodA1 LEU 200 HA 0.07 -0.02 0.94 -0.75 4.35 4.59 2oodA1 LEU 200 HB2 -0.44 -0.02 0.06 -0.04 1.64 1.20 2oodA1 LEU 200 HB3 -0.67 0.05 0.04 -0.04 1.64 1.02 2oodA1 LEU 200 HG -0.14 0.08 -0.39 -0.04 1.64 1.14 2oodA1 LEU 200 HD13 -0.50 0.00 -0.08 -0.04 0.93 0.31 2oodA1 LEU 200 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2oodA1 TYR 201 H 0.96 0.13 0.21 -0.55 8.29 9.05 2oodA1 TYR 201 HA 0.24 0.32 1.01 -0.75 4.56 5.37 2oodA1 TYR 201 HB2 0.11 -0.06 0.06 -0.04 3.06 3.13 2oodA1 TYR 201 HB3 -0.07 0.01 0.11 -0.04 2.98 3.00 2oodA1 TYR 201 HD2 0.07 0.02 -0.22 -0.04 7.15 6.98 2oodA1 TYR 201 HE2 0.09 -0.09 -0.09 -0.04 6.85 6.72 2oodA1 ALA 202 H -0.73 0.61 0.19 -0.55 8.40 7.93 2oodA1 ALA 202 HA 0.10 0.31 0.92 -0.75 4.34 4.91 2oodA1 ALA 202 HB3 -0.16 -0.02 -0.32 -0.04 1.41 0.87 2oodA1 ILE 203 H 0.13 0.86 0.22 -0.55 8.25 8.92 2oodA1 ILE 203 HA 0.24 -0.09 0.41 -0.75 4.18 3.98 2oodA1 ILE 203 HB 0.16 0.01 0.16 -0.04 1.89 2.18 2oodA1 ILE 203 HG12 0.18 0.28 0.07 -0.04 1.49 1.98 2oodA1 ILE 203 HG13 0.17 0.06 -0.05 -0.04 1.21 1.35 2oodA1 ILE 203 HG23 0.28 -0.02 -0.03 -0.04 0.93 1.11 2oodA1 ILE 203 HD13 0.21 -0.04 -0.10 -0.04 0.88 0.91 2oodA1 THR 204 H 0.29 0.09 0.13 -0.55 8.28 8.25 2oodA1 THR 204 HA 0.07 0.46 1.34 -0.75 4.39 5.51 2oodA1 THR 204 HB 0.09 0.03 -0.14 -0.04 4.32 4.26 2oodA1 THR 204 HG23 0.07 0.00 -0.23 -0.04 1.22 1.03 2oodA1 PRO 205 HA -0.03 0.03 0.58 -0.51 4.44 4.51 2oodA1 PRO 205 HB2 0.15 -0.10 -0.11 -0.04 2.28 2.18 2oodA1 PRO 205 HB3 0.03 -0.01 -0.04 -0.04 2.02 1.96 2oodA1 PRO 205 HG2 0.14 0.00 0.04 -0.04 2.03 2.17 2oodA1 PRO 205 HG3 0.15 0.04 -0.06 -0.04 2.03 2.12 2oodA1 PRO 205 HD2 0.08 0.37 0.04 -0.04 3.68 4.14 2oodA1 PRO 205 HD3 0.16 0.04 -0.19 -0.04 3.65 3.62 2oodA1 ARG 206 H 0.20 0.53 0.14 -0.55 8.46 8.77 2oodA1 ARG 206 HA 0.45 0.07 0.21 -0.75 4.34 4.31 2oodA1 ARG 206 HB2 0.32 0.14 -0.04 -0.04 1.90 2.28 2oodA1 ARG 206 HB3 0.54 -0.13 0.09 -0.04 1.80 2.26 2oodA1 ARG 206 HG2 0.20 -0.10 -0.20 -0.04 1.67 1.53 2oodA1 ARG 206 HG3 0.26 0.01 -0.08 -0.04 1.67 1.82 2oodA1 ARG 206 HD2 0.30 0.09 -0.10 -0.04 3.22 3.47 2oodA1 ARG 206 HD3 0.37 -0.03 -0.10 -0.04 3.22 3.43 2oodA1 PHE 207 H 0.53 0.18 -0.19 -0.55 8.34 8.31 2oodA1 PHE 207 HA 0.48 0.18 0.43 -0.75 4.62 4.95 2oodA1 PHE 207 HB2 0.46 -0.05 0.06 -0.04 3.15 3.58 2oodA1 PHE 207 HB3 0.43 0.29 -0.10 -0.04 3.06 3.64 2oodA1 PHE 207 HD2 0.29 -0.04 -0.13 -0.04 7.28 7.36 2oodA1 PHE 207 HE2 0.30 0.04 -0.09 -0.04 7.38 7.59 2oodA1 PHE 207 HZ 0.42 0.11 -0.13 -0.04 7.32 7.67 2oodA1 ALA 208 H 0.63 0.30 0.10 -0.55 8.40 8.88 2oodA1 ALA 208 HA 0.06 0.12 0.30 -0.75 4.34 4.07 2oodA1 ALA 208 HB3 -0.21 0.02 0.07 -0.04 1.41 1.25 2oodA1 PHE 209 H -0.04 0.04 -0.30 -0.55 8.34 7.49 2oodA1 PHE 209 HA -0.22 0.08 0.27 -0.75 4.62 3.99 2oodA1 PHE 209 HB2 -0.08 -0.02 0.04 -0.04 3.15 3.05 2oodA1 PHE 209 HB3 -0.91 0.01 -0.08 -0.04 3.06 2.04 2oodA1 PHE 209 HD2 0.11 0.02 -0.19 -0.04 7.28 7.18 2oodA1 PHE 209 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2oodA1 PHE 209 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 2oodA1 GLY 210 H -1.04 0.61 -0.36 -0.55 8.43 7.09 2oodA1 GLY 210 HA2 -0.38 0.16 0.72 -0.51 4.01 3.99 2oodA1 GLY 210 HA3 -0.23 0.03 0.30 -0.51 4.01 3.60 2oodA1 ALA 211 H -0.15 0.72 -0.26 -0.55 8.40 8.17 2oodA1 ALA 211 HA -0.08 -0.06 0.97 -0.75 4.34 4.42 2oodA1 ALA 211 HB3 0.01 0.01 -0.15 -0.04 1.41 1.23 2oodA1 SER 212 H -0.08 0.02 0.10 -0.55 8.46 7.96 2oodA1 SER 212 HA -0.07 0.26 0.45 -0.75 4.49 4.37 2oodA1 SER 212 HB2 -0.05 0.13 0.15 -0.04 3.95 4.14 2oodA1 SER 212 HB3 -0.07 0.04 0.11 -0.04 3.93 3.97 2oodA1 PRO 213 HA -0.01 0.14 0.39 -0.51 4.44 4.45 2oodA1 PRO 213 HB2 0.23 0.05 0.03 -0.04 2.28 2.55 2oodA1 PRO 213 HB3 0.30 0.11 0.13 -0.04 2.02 2.52 2oodA1 PRO 213 HG2 0.05 -0.04 0.07 -0.04 2.03 2.07 2oodA1 PRO 213 HG3 0.07 0.11 0.10 -0.04 2.03 2.27 2oodA1 PRO 213 HD2 -0.02 0.03 0.27 -0.04 3.68 3.91 2oodA1 PRO 213 HD3 0.03 0.31 0.24 -0.04 3.65 4.18 2oodA1 GLU 214 H -0.01 0.04 -0.43 -0.55 8.60 7.66 2oodA1 GLU 214 HA 0.02 0.19 0.53 -0.75 4.29 4.27 2oodA1 GLU 214 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 2oodA1 GLU 214 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2oodA1 GLU 214 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 2oodA1 GLU 214 HG3 0.02 0.06 -0.02 -0.04 2.34 2.36 2oodA1 LEU 215 H -0.06 0.09 -0.10 -0.55 8.37 7.76 2oodA1 LEU 215 HA -0.04 0.04 0.42 -0.75 4.35 4.01 2oodA1 LEU 215 HB2 -0.11 -0.07 0.11 -0.04 1.64 1.54 2oodA1 LEU 215 HB3 -0.12 0.11 0.08 -0.04 1.64 1.67 2oodA1 LEU 215 HG -0.28 0.07 -0.24 -0.04 1.64 1.15 2oodA1 LEU 215 HD13 -0.59 0.01 0.00 -0.04 0.93 0.30 2oodA1 LEU 215 HD23 -0.19 0.01 -0.17 -0.04 0.89 0.50 2oodA1 LEU 216 H -0.23 0.43 -0.28 -0.55 8.37 7.74 2oodA1 LEU 216 HA -0.18 0.08 0.40 -0.75 4.35 3.89 2oodA1 LEU 216 HB2 -1.01 0.04 -0.03 -0.04 1.64 0.59 2oodA1 LEU 216 HB3 -1.04 0.07 -0.06 -0.04 1.64 0.57 2oodA1 LEU 216 HG -0.15 -0.04 -0.18 -0.04 1.64 1.23 2oodA1 LEU 216 HD13 -0.19 0.00 -0.13 -0.04 0.93 0.57 2oodA1 LEU 216 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.82 2oodA1 LYS 217 H -0.25 0.24 -0.47 -0.55 8.42 7.38 2oodA1 LYS 217 HA 0.15 0.11 0.47 -0.75 4.32 4.29 2oodA1 LYS 217 HB2 0.15 0.23 0.22 -0.04 1.87 2.43 2oodA1 LYS 217 HB3 0.04 0.01 0.14 -0.04 1.79 1.94 2oodA1 LYS 217 HG2 0.10 -0.04 0.01 -0.04 1.46 1.49 2oodA1 LYS 217 HG3 0.26 0.05 0.08 -0.04 1.46 1.81 2oodA1 LYS 217 HD2 0.08 -0.06 0.00 -0.04 1.69 1.67 2oodA1 LYS 217 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.70 2oodA1 LYS 217 HE2 0.09 -0.05 -0.01 -0.04 2.99 2.98 2oodA1 LYS 217 HE3 0.18 0.05 0.00 -0.04 2.99 3.18 2oodA1 ALA 218 H 0.00 0.37 -0.32 -0.55 8.40 7.91 2oodA1 ALA 218 HA 0.05 0.01 0.44 -0.75 4.34 4.08 2oodA1 ALA 218 HB3 0.22 0.03 0.11 -0.04 1.41 1.73 2oodA1 CYS 219 H 0.11 0.38 -0.16 -0.55 8.50 8.27 2oodA1 CYS 219 HA 0.32 -0.01 0.35 -0.75 4.58 4.48 2oodA1 CYS 219 HB2 0.09 0.14 0.08 -0.04 2.97 3.24 2oodA1 CYS 219 HB3 0.19 0.07 -0.05 -0.04 2.97 3.13 2oodA1 GLN 220 H 0.11 0.32 -0.42 -0.55 8.47 7.93 2oodA1 GLN 220 HA 0.17 0.18 0.36 -0.75 4.36 4.31 2oodA1 GLN 220 HB2 0.28 0.05 0.17 -0.04 2.15 2.60 2oodA1 GLN 220 HB3 0.18 0.10 0.20 -0.04 2.02 2.47 2oodA1 GLN 220 HG2 0.11 -0.08 -0.26 -0.04 2.40 2.14 2oodA1 GLN 220 HG3 0.14 0.16 -0.05 -0.04 2.39 2.59 2oodA1 GLN 220 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2oodA1 GLN 220 HE22 0.05 0.05 -0.20 -0.04 7.69 7.55 2oodA1 ARG 221 H 0.13 0.44 -0.14 -0.55 8.46 8.33 2oodA1 ARG 221 HA 0.16 0.01 0.37 -0.75 4.34 4.12 2oodA1 ARG 221 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 2oodA1 ARG 221 HB3 0.02 0.10 0.21 -0.04 1.80 2.10 2oodA1 ARG 221 HG2 -0.04 -0.01 -0.12 -0.04 1.67 1.45 2oodA1 ARG 221 HG3 0.13 -0.01 -0.14 -0.04 1.67 1.61 2oodA1 ARG 221 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2oodA1 ARG 221 HD3 -0.06 -0.01 0.00 -0.04 3.22 3.12 2oodA1 LEU 222 H 0.25 0.61 -0.12 -0.55 8.37 8.57 2oodA1 LEU 222 HA 0.33 -0.04 0.36 -0.75 4.35 4.24 2oodA1 LEU 222 HB2 0.25 0.11 0.16 -0.04 1.64 2.11 2oodA1 LEU 222 HB3 0.18 0.01 -0.05 -0.04 1.64 1.74 2oodA1 LEU 222 HG 0.48 0.02 0.04 -0.04 1.64 2.14 2oodA1 LEU 222 HD13 0.10 -0.04 -0.09 -0.04 0.93 0.86 2oodA1 LEU 222 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 2oodA1 LYS 223 H 0.19 0.64 -0.18 -0.55 8.42 8.52 2oodA1 LYS 223 HA 0.15 0.09 0.27 -0.75 4.32 4.08 2oodA1 LYS 223 HB2 0.15 -0.05 0.04 -0.04 1.87 1.97 2oodA1 LYS 223 HB3 0.15 0.09 0.09 -0.04 1.79 2.07 2oodA1 LYS 223 HG2 0.10 0.05 -0.05 -0.04 1.46 1.52 2oodA1 LYS 223 HG3 0.10 -0.06 -0.21 -0.04 1.46 1.25 2oodA1 LYS 223 HD2 0.07 -0.04 0.02 -0.04 1.69 1.70 2oodA1 LYS 223 HD3 0.09 -0.00 -0.09 -0.04 1.68 1.64 2oodA1 LYS 223 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 2oodA1 LYS 223 HE3 0.02 -0.15 0.01 -0.04 2.99 2.82 2oodA1 HIS 224 H 0.22 0.36 -0.43 -0.55 8.41 8.01 2oodA1 HIS 224 HA 0.03 0.08 0.47 -0.75 4.63 4.47 2oodA1 HIS 224 HB2 0.05 0.03 0.06 -0.04 3.26 3.36 2oodA1 HIS 224 HB3 0.05 0.07 0.15 -0.04 3.20 3.44 2oodA1 HIS 224 HD2 0.01 0.05 0.09 -0.04 6.97 7.07 2oodA1 HIS 224 HE1 0.00 -0.08 -0.03 -0.04 7.75 7.60 2oodA1 GLU 225 H 0.06 0.52 -0.04 -0.55 8.60 8.59 2oodA1 GLU 225 HA -0.33 0.03 0.62 -0.75 4.29 3.86 2oodA1 GLU 225 HB2 -0.09 0.06 0.04 -0.04 2.09 2.06 2oodA1 GLU 225 HB3 -0.26 -0.10 0.13 -0.04 1.99 1.72 2oodA1 GLU 225 HG2 -0.07 -0.08 -0.01 -0.04 2.34 2.14 2oodA1 GLU 225 HG3 0.07 0.35 0.08 -0.04 2.34 2.79 2oodA1 HIS 226 H 0.04 0.30 -0.59 -0.55 8.41 7.62 2oodA1 HIS 226 HA -0.01 0.07 0.73 -0.75 4.63 4.66 2oodA1 HIS 226 HB2 0.00 0.15 0.10 -0.04 3.26 3.47 2oodA1 HIS 226 HB3 -0.04 -0.11 0.15 -0.04 3.20 3.15 2oodA1 HIS 226 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.87 2oodA1 HIS 226 HE1 -0.06 -0.05 -0.02 -0.04 7.75 7.58 2oodA1 PRO 227 HA 0.02 0.25 0.44 -0.51 4.44 4.64 2oodA1 PRO 227 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 2oodA1 PRO 227 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2oodA1 PRO 227 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 2oodA1 PRO 227 HG3 -0.02 -0.02 0.03 -0.04 2.03 1.98 2oodA1 PRO 227 HD2 -0.04 0.09 -0.08 -0.04 3.68 3.61 2oodA1 PRO 227 HD3 -0.06 0.28 -0.14 -0.04 3.65 3.69 2oodA1 ASP 228 H 0.06 -0.02 -0.44 -0.55 8.40 7.45 2oodA1 ASP 228 HA -0.04 0.11 0.49 -0.75 4.63 4.44 2oodA1 ASP 228 HB2 0.12 -0.08 0.04 -0.04 2.71 2.75 2oodA1 ASP 228 HB3 0.28 -0.01 -0.04 -0.04 2.70 2.89 2oodA1 CYS 229 H 0.01 0.46 -0.12 -0.55 8.50 8.31 2oodA1 CYS 229 HA 0.07 -0.00 0.60 -0.75 4.58 4.50 2oodA1 CYS 229 HB2 0.07 0.19 0.13 -0.04 2.97 3.32 2oodA1 CYS 229 HB3 0.14 0.00 0.02 -0.04 2.97 3.09 2oodA1 TRP 230 H 0.64 0.42 0.40 -0.55 7.97 8.89 2oodA1 TRP 230 HA 0.02 0.23 0.65 -0.75 4.62 4.77 2oodA1 TRP 230 HB2 -0.02 -0.05 0.03 -0.04 3.23 3.15 2oodA1 TRP 230 HB3 -0.04 -0.00 0.00 -0.04 3.23 3.14 2oodA1 TRP 230 HD1 0.03 -0.00 -0.02 -0.04 7.22 7.18 2oodA1 TRP 230 HE1 0.13 0.58 0.07 -0.04 10.20 10.94 2oodA1 TRP 230 HE3 0.11 -0.07 0.18 -0.04 7.59 7.77 2oodA1 TRP 230 HZ2 0.12 0.17 0.00 -0.04 7.44 7.69 2oodA1 TRP 230 HZ3 0.31 -0.07 0.07 -0.04 7.13 7.40 2oodA1 TRP 230 HH2 0.11 -0.07 0.04 -0.04 7.19 7.23 2oodA1 VAL 231 H 0.16 0.84 0.34 -0.55 8.24 9.04 2oodA1 VAL 231 HA 0.08 0.18 0.88 -0.75 4.13 4.52 2oodA1 VAL 231 HB 0.22 -0.03 0.11 -0.04 2.12 2.39 2oodA1 VAL 231 HG13 0.15 -0.05 -0.11 -0.04 0.97 0.91 2oodA1 VAL 231 HG23 0.15 0.04 -0.16 -0.04 0.95 0.93 2oodA1 ASN 232 H -0.08 0.65 0.14 -0.55 8.53 8.70 2oodA1 ASN 232 HA -0.28 0.16 0.99 -0.75 4.76 4.88 2oodA1 ASN 232 HB2 -0.26 0.02 -0.27 -0.04 2.88 2.34 2oodA1 ASN 232 HB3 -0.39 -0.02 -0.14 -0.04 2.79 2.20 2oodA1 ASN 232 HD21 -2.39 -0.07 -0.32 -0.04 7.03 4.21 2oodA1 ASN 232 HD22 -1.24 -0.01 -0.32 -0.04 7.74 6.13 2oodA1 THR 233 H -0.26 0.64 0.31 -0.55 8.28 8.43 2oodA1 THR 233 HA 0.20 0.16 0.52 -0.75 4.39 4.52 2oodA1 THR 233 HB -0.09 0.09 -0.29 -0.04 4.32 3.99 2oodA1 THR 233 HG23 -0.59 -0.02 -0.23 -0.04 1.22 0.33 2oodA1 HIS 234 H 0.33 0.27 0.30 -0.55 8.41 8.76 2oodA1 HIS 234 HA 0.19 0.10 1.02 -0.75 4.63 5.18 2oodA1 HIS 234 HB2 0.32 -0.11 0.11 -0.04 3.26 3.55 2oodA1 HIS 234 HB3 0.21 -0.06 0.01 -0.04 3.20 3.32 2oodA1 HIS 234 HD2 0.33 -0.03 -0.08 -0.04 6.97 7.14 2oodA1 HIS 234 HE1 -0.97 -0.02 -0.12 -0.04 7.75 6.60 2oodA1 ILE 235 H 0.16 0.78 0.12 -0.55 8.25 8.76 2oodA1 ILE 235 HA -0.76 -0.07 0.72 -0.75 4.18 3.31 2oodA1 ILE 235 HB 0.21 0.07 -0.38 -0.04 1.89 1.76 2oodA1 ILE 235 HG12 -0.14 0.01 -0.29 -0.04 1.49 1.03 2oodA1 ILE 235 HG13 -0.27 -0.12 -0.12 -0.04 1.21 0.67 2oodA1 ILE 235 HG23 0.09 0.03 -0.29 -0.04 0.93 0.72 2oodA1 ILE 235 HD13 0.24 -0.01 -0.17 -0.04 0.88 0.90 2oodA1 SER 236 H -1.41 0.02 0.07 -0.55 8.46 6.60 2oodA1 SER 236 HA 0.17 -0.09 0.30 -0.75 4.49 4.11 2oodA1 SER 236 HB2 0.03 0.43 -0.04 -0.04 3.95 4.32 2oodA1 SER 236 HB3 0.17 -0.07 -0.00 -0.04 3.93 3.98 2oodA1 GLU 237 H 0.13 -0.08 -0.14 -0.55 8.60 7.96 2oodA1 GLU 237 HA 0.12 0.29 0.63 -0.75 4.29 4.56 2oodA1 GLU 237 HB2 -0.04 0.18 -0.07 -0.04 2.09 2.12 2oodA1 GLU 237 HB3 -0.01 -0.13 -0.01 -0.04 1.99 1.80 2oodA1 GLU 237 HG2 -0.17 -0.07 -0.39 -0.04 2.34 1.67 2oodA1 GLU 237 HG3 -0.42 0.01 -0.05 -0.04 2.34 1.84 2oodA1 ASN 238 H 0.12 0.02 0.03 -0.55 8.53 8.14 2oodA1 ASN 238 HA 0.13 0.44 0.88 -0.75 4.76 5.46 2oodA1 ASN 238 HB2 -0.03 0.11 -0.11 -0.04 2.88 2.81 2oodA1 ASN 238 HB3 -0.02 -0.17 0.06 -0.04 2.79 2.62 2oodA1 ASN 238 HD21 -0.05 0.04 0.07 -0.04 7.03 7.05 2oodA1 ASN 238 HD22 -0.04 0.17 0.06 -0.04 7.74 7.89 2oodA1 PRO 239 HA -0.44 0.13 0.49 -0.51 4.44 4.11 2oodA1 PRO 239 HB2 -0.21 0.04 0.04 -0.04 2.28 2.11 2oodA1 PRO 239 HB3 -0.49 0.14 0.12 -0.04 2.02 1.75 2oodA1 PRO 239 HG2 -0.12 -0.18 0.18 -0.04 2.03 1.87 2oodA1 PRO 239 HG3 -0.12 0.18 0.12 -0.04 2.03 2.18 2oodA1 PRO 239 HD2 -0.04 0.10 0.27 -0.04 3.68 3.97 2oodA1 PRO 239 HD3 -0.21 0.36 0.19 -0.04 3.65 3.95 2oodA1 ALA 240 H -0.12 0.21 -0.00 -0.55 8.40 7.94 2oodA1 ALA 240 HA -0.10 0.12 0.39 -0.75 4.34 4.00 2oodA1 ALA 240 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 2oodA1 GLU 241 H -0.10 0.03 -0.45 -0.55 8.60 7.53 2oodA1 GLU 241 HA -0.42 0.07 0.39 -0.75 4.29 3.58 2oodA1 GLU 241 HB2 -0.04 -0.04 0.05 -0.04 2.09 2.02 2oodA1 GLU 241 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 2oodA1 GLU 241 HG2 0.17 -0.01 -0.08 -0.04 2.34 2.37 2oodA1 GLU 241 HG3 0.25 0.05 -0.03 -0.04 2.34 2.56 2oodA1 CYS 242 H -0.04 0.55 -0.12 -0.55 8.50 8.34 2oodA1 CYS 242 HA 0.10 -0.06 0.44 -0.75 4.58 4.31 2oodA1 CYS 242 HB2 -0.08 0.15 0.22 -0.04 2.97 3.22 2oodA1 CYS 242 HB3 0.03 -0.00 0.02 -0.04 2.97 2.97 2oodA1 SER 243 H -0.08 0.51 -0.12 -0.55 8.46 8.22 2oodA1 SER 243 HA -0.04 0.07 0.42 -0.75 4.49 4.19 2oodA1 SER 243 HB2 -0.07 0.05 0.17 -0.04 3.95 4.07 2oodA1 SER 243 HB3 -0.04 -0.01 0.00 -0.04 3.93 3.85 2oodA1 GLY 244 H -0.11 0.54 -0.05 -0.55 8.43 8.26 2oodA1 GLY 244 HA2 0.08 0.03 0.36 -0.51 4.01 3.96 2oodA1 GLY 244 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 2oodA1 VAL 245 H -0.05 0.51 -0.23 -0.55 8.24 7.92 2oodA1 VAL 245 HA 0.08 0.01 0.31 -0.75 4.13 3.78 2oodA1 VAL 245 HB -0.31 0.16 0.12 -0.04 2.12 2.05 2oodA1 VAL 245 HG13 -0.60 -0.00 -0.19 -0.04 0.97 0.14 2oodA1 VAL 245 HG23 -0.29 0.04 0.02 -0.04 0.95 0.67 2oodA1 LEU 246 H -0.05 0.44 -0.21 -0.55 8.37 8.00 2oodA1 LEU 246 HA -0.01 0.15 0.35 -0.75 4.35 4.09 2oodA1 LEU 246 HB2 -0.02 0.07 0.09 -0.04 1.64 1.74 2oodA1 LEU 246 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 2oodA1 LEU 246 HG -0.04 -0.04 -0.01 -0.04 1.64 1.50 2oodA1 LEU 246 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 2oodA1 LEU 246 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.57 2oodA1 VAL 247 H 0.00 0.24 -0.63 -0.55 8.24 7.30 2oodA1 VAL 247 HA -0.01 0.09 0.61 -0.75 4.13 4.06 2oodA1 VAL 247 HB 0.03 0.12 0.21 -0.04 2.12 2.44 2oodA1 VAL 247 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 2oodA1 VAL 247 HG23 -0.00 0.05 -0.05 -0.04 0.95 0.91 2oodA1 GLU 248 H -0.02 0.74 0.16 -0.55 8.60 8.93 2oodA1 GLU 248 HA -0.18 -0.03 0.40 -0.75 4.29 3.73 2oodA1 GLU 248 HB2 -0.21 0.05 0.01 -0.04 2.09 1.90 2oodA1 GLU 248 HB3 -0.40 -0.06 0.07 -0.04 1.99 1.55 2oodA1 GLU 248 HG2 0.03 0.17 0.06 -0.04 2.34 2.56 2oodA1 GLU 248 HG3 -0.20 -0.01 -0.02 -0.04 2.34 2.07 2oodA1 HIS 249 H -0.04 0.24 -0.81 -0.55 8.41 7.26 2oodA1 HIS 249 HA -0.02 0.08 0.69 -0.75 4.63 4.62 2oodA1 HIS 249 HB2 -0.08 0.13 0.08 -0.04 3.26 3.35 2oodA1 HIS 249 HB3 -0.03 -0.11 0.05 -0.04 3.20 3.07 2oodA1 HIS 249 HD2 -0.14 -0.09 -0.16 -0.04 6.97 6.53 2oodA1 HIS 249 HE1 -0.03 -0.11 -0.05 -0.04 7.75 7.51 2oodA1 PRO 250 HA 0.00 0.28 0.50 -0.51 4.44 4.70 2oodA1 PRO 250 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.22 2oodA1 PRO 250 HB3 -0.02 0.08 0.15 -0.04 2.02 2.19 2oodA1 PRO 250 HG2 -0.00 -0.05 0.01 -0.04 2.03 1.95 2oodA1 PRO 250 HG3 -0.02 0.00 0.03 -0.04 2.03 2.00 2oodA1 PRO 250 HD2 -0.02 0.07 0.00 -0.04 3.68 3.69 2oodA1 PRO 250 HD3 -0.06 0.39 -0.21 -0.04 3.65 3.73 2oodA1 ASP 251 H 0.04 0.07 -0.40 -0.55 8.40 7.55 2oodA1 ASP 251 HA -0.00 0.18 0.65 -0.75 4.63 4.70 2oodA1 ASP 251 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.81 2oodA1 ASP 251 HB3 0.00 -0.03 0.02 -0.04 2.70 2.66 2oodA1 CYS 252 H 0.01 0.48 -0.38 -0.55 8.50 8.06 2oodA1 CYS 252 HA -0.02 0.12 0.86 -0.75 4.58 4.79 2oodA1 CYS 252 HB2 -0.01 0.16 -0.05 -0.04 2.97 3.03 2oodA1 CYS 252 HB3 -0.03 -0.12 -0.16 -0.04 2.97 2.61 2oodA1 GLN 253 H -0.01 0.09 0.11 -0.55 8.47 8.11 2oodA1 GLN 253 HA -0.00 0.19 0.53 -0.75 4.36 4.32 2oodA1 GLN 253 HB2 -0.00 -0.08 0.07 -0.04 2.15 2.10 2oodA1 GLN 253 HB3 -0.00 0.01 0.04 -0.04 2.02 2.04 2oodA1 GLN 253 HG2 -0.01 0.00 0.10 -0.04 2.40 2.44 2oodA1 GLN 253 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 2oodA1 GLN 253 HE21 -0.01 0.10 -0.33 -0.04 6.97 6.69 2oodA1 GLN 253 HE22 -0.02 0.03 -0.11 -0.04 7.69 7.56 2oodA1 ASP 254 H 0.01 0.07 0.08 -0.55 8.40 8.01 2oodA1 ASP 254 HA 0.04 0.31 0.79 -0.75 4.63 5.01 2oodA1 ASP 254 HB2 0.06 -0.09 0.13 -0.04 2.71 2.76 2oodA1 ASP 254 HB3 0.03 0.15 -0.01 -0.04 2.70 2.82 2oodA1 TYR 255 H 0.18 0.23 0.14 -0.55 8.29 8.28 2oodA1 TYR 255 HA -0.02 0.12 0.34 -0.75 4.56 4.25 2oodA1 TYR 255 HB2 0.06 0.07 0.18 -0.04 3.06 3.32 2oodA1 TYR 255 HB3 0.09 0.05 0.06 -0.04 2.98 3.14 2oodA1 TYR 255 HD2 0.03 0.06 0.03 -0.04 7.15 7.24 2oodA1 TYR 255 HE2 0.18 0.00 0.02 -0.04 6.85 7.01 2oodA1 LEU 256 H 0.16 0.08 -0.15 -0.55 8.37 7.91 2oodA1 LEU 256 HA 0.27 0.14 0.36 -0.75 4.35 4.37 2oodA1 LEU 256 HB2 0.08 0.03 0.02 -0.04 1.64 1.74 2oodA1 LEU 256 HB3 0.05 -0.08 -0.01 -0.04 1.64 1.56 2oodA1 LEU 256 HG 0.03 -0.03 -0.18 -0.04 1.64 1.42 2oodA1 LEU 256 HD13 0.04 0.02 -0.07 -0.04 0.93 0.88 2oodA1 LEU 256 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2oodA1 GLY 257 H 0.05 0.08 -0.49 -0.55 8.43 7.52 2oodA1 GLY 257 HA2 0.00 0.08 0.34 -0.51 4.01 3.93 2oodA1 GLY 257 HA3 -0.00 -0.07 0.30 -0.51 4.01 3.72 2oodA1 VAL 258 H -0.07 0.37 -0.30 -0.55 8.24 7.70 2oodA1 VAL 258 HA -0.11 0.06 0.37 -0.75 4.13 3.69 2oodA1 VAL 258 HB -0.48 0.09 0.10 -0.04 2.12 1.79 2oodA1 VAL 258 HG13 -0.58 -0.01 -0.11 -0.04 0.97 0.22 2oodA1 VAL 258 HG23 -0.23 0.01 -0.04 -0.04 0.95 0.66 2oodA1 TYR 259 H -0.08 0.26 -0.19 -0.55 8.29 7.72 2oodA1 TYR 259 HA 0.21 0.10 0.43 -0.75 4.56 4.55 2oodA1 TYR 259 HB2 0.04 0.10 0.00 -0.04 3.06 3.16 2oodA1 TYR 259 HB3 0.11 0.02 -0.09 -0.04 2.98 2.97 2oodA1 TYR 259 HD2 0.24 0.01 -0.08 -0.04 7.15 7.28 2oodA1 TYR 259 HE2 0.25 -0.02 -0.06 -0.04 6.85 6.98 2oodA1 GLU 260 H 0.08 0.35 -0.21 -0.55 8.60 8.27 2oodA1 GLU 260 HA 0.02 0.03 0.52 -0.75 4.29 4.11 2oodA1 GLU 260 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 2oodA1 GLU 260 HB3 -0.02 0.02 0.01 -0.04 1.99 1.97 2oodA1 GLU 260 HG2 -0.03 0.08 -0.01 -0.04 2.34 2.34 2oodA1 GLU 260 HG3 -0.00 0.07 -0.02 -0.04 2.34 2.35 2oodA1 LYS 261 H -0.02 0.41 -0.27 -0.55 8.42 7.99 2oodA1 LYS 261 HA -0.18 0.01 0.37 -0.75 4.32 3.75 2oodA1 LYS 261 HB2 -0.18 -0.01 0.13 -0.04 1.87 1.76 2oodA1 LYS 261 HB3 -0.26 0.24 0.09 -0.04 1.79 1.82 2oodA1 LYS 261 HG2 -1.15 0.01 -0.11 -0.04 1.46 0.16 2oodA1 LYS 261 HG3 -0.37 -0.04 0.08 -0.04 1.46 1.09 2oodA1 LYS 261 HD2 -0.16 -0.01 -0.03 -0.04 1.69 1.44 2oodA1 LYS 261 HD3 -0.27 0.02 -0.03 -0.04 1.68 1.36 2oodA1 LYS 261 HE2 -0.45 0.01 -0.02 -0.04 2.99 2.48 2oodA1 LYS 261 HE3 -0.18 -0.01 -0.00 -0.04 2.99 2.76 2oodA1 PHE 262 H 0.17 0.17 -0.88 -0.55 8.34 7.25 2oodA1 PHE 262 HA 0.02 0.20 0.87 -0.75 4.62 4.96 2oodA1 PHE 262 HB2 0.10 0.02 -0.00 -0.04 3.15 3.23 2oodA1 PHE 262 HB3 0.08 0.03 0.10 -0.04 3.06 3.23 2oodA1 PHE 262 HD2 0.02 0.14 -0.05 -0.04 7.28 7.35 2oodA1 PHE 262 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2oodA1 PHE 262 HZ 0.02 -0.10 0.01 -0.04 7.32 7.21 2oodA1 ASP 263 H 0.05 0.51 -0.17 -0.55 8.40 8.24 2oodA1 ASP 263 HA 0.03 0.02 0.33 -0.75 4.63 4.25 2oodA1 ASP 263 HB2 0.07 0.14 -0.07 -0.04 2.71 2.81 2oodA1 ASP 263 HB3 0.03 0.04 0.15 -0.04 2.70 2.87 2oodA1 LEU 264 H 0.15 0.29 -0.26 -0.55 8.37 8.00 2oodA1 LEU 264 HA 0.14 0.22 0.51 -0.75 4.35 4.47 2oodA1 LEU 264 HB2 0.23 -0.09 -0.05 -0.04 1.64 1.69 2oodA1 LEU 264 HB3 0.28 -0.01 -0.08 -0.04 1.64 1.79 2oodA1 LEU 264 HG 0.28 0.04 -0.16 -0.04 1.64 1.75 2oodA1 LEU 264 HD13 0.29 -0.05 -0.07 -0.04 0.93 1.06 2oodA1 LEU 264 HD23 0.18 0.01 -0.24 -0.04 0.89 0.80 2oodA1 VAL 265 H -0.08 -0.03 -0.23 -0.55 8.24 7.35 2oodA1 VAL 265 HA -0.74 0.11 0.46 -0.75 4.13 3.22 2oodA1 VAL 265 HB -0.16 -0.05 -0.01 -0.04 2.12 1.86 2oodA1 VAL 265 HG13 -0.23 0.01 -0.24 -0.04 0.97 0.46 2oodA1 VAL 265 HG23 -0.52 -0.03 -0.20 -0.04 0.95 0.16 2oodA1 GLY 266 H -0.06 0.29 0.13 -0.55 8.43 8.25 2oodA1 GLY 266 HA2 -0.01 0.07 0.13 -0.51 4.01 3.69 2oodA1 GLY 266 HA3 -0.02 0.14 0.40 -0.51 4.01 4.01 2oodA1 PRO 267 HA -0.15 0.15 0.44 -0.51 4.44 4.38 2oodA1 PRO 267 HB2 -0.38 0.04 0.06 -0.04 2.28 1.95 2oodA1 PRO 267 HB3 -0.84 -0.01 0.11 -0.04 2.02 1.24 2oodA1 PRO 267 HG2 -0.12 -0.04 0.10 -0.04 2.03 1.92 2oodA1 PRO 267 HG3 -0.05 0.07 0.13 -0.04 2.03 2.13 2oodA1 PRO 267 HD2 -0.08 0.07 0.18 -0.04 3.68 3.80 2oodA1 PRO 267 HD3 -0.03 0.31 0.26 -0.04 3.65 4.15 2oodA1 LYS 268 H -0.22 0.17 0.18 -0.55 8.42 7.99 2oodA1 LYS 268 HA -0.05 0.04 0.28 -0.75 4.32 3.84 2oodA1 LYS 268 HB2 -0.47 0.39 0.05 -0.04 1.87 1.79 2oodA1 LYS 268 HB3 -0.93 -0.16 0.23 -0.04 1.79 0.89 2oodA1 LYS 268 HG2 -1.30 0.04 -0.02 -0.04 1.46 0.14 2oodA1 LYS 268 HG3 -0.92 -0.13 -0.24 -0.04 1.46 0.13 2oodA1 LYS 268 HD2 -0.75 0.12 -0.14 -0.04 1.69 0.88 2oodA1 LYS 268 HD3 -2.11 -0.00 -0.14 -0.04 1.68 -0.62 2oodA1 LYS 268 HE2 -1.12 0.03 0.04 -0.04 2.99 1.90 2oodA1 LYS 268 HE3 -0.59 -0.10 -0.01 -0.04 2.99 2.24 2oodA1 PHE 269 H 0.22 0.25 -0.11 -0.55 8.34 8.15 2oodA1 PHE 269 HA 0.05 0.26 0.93 -0.75 4.62 5.10 2oodA1 PHE 269 HB2 0.01 0.26 0.06 -0.04 3.15 3.45 2oodA1 PHE 269 HB3 0.05 -0.02 0.20 -0.04 3.06 3.25 2oodA1 PHE 269 HD2 0.02 0.08 -0.26 -0.04 7.28 7.08 2oodA1 PHE 269 HE2 -0.17 -0.07 -0.27 -0.04 7.38 6.83 2oodA1 PHE 269 HZ -0.27 -0.14 -0.25 -0.04 7.32 6.62 2oodA1 SER 270 H -0.58 0.49 0.26 -0.55 8.46 8.08 2oodA1 SER 270 HA -0.03 0.35 0.93 -0.75 4.49 4.99 2oodA1 SER 270 HB2 -0.13 -0.06 0.13 -0.04 3.95 3.86 2oodA1 SER 270 HB3 -0.04 -0.06 -0.12 -0.04 3.93 3.68 2oodA1 GLY 271 H 0.01 0.71 0.22 -0.55 8.43 8.82 2oodA1 GLY 271 HA2 -0.18 0.13 0.68 -0.51 4.01 4.13 2oodA1 GLY 271 HA3 0.11 -0.05 0.16 -0.51 4.01 3.72 2oodA1 GLY 272 H 0.02 0.65 0.30 -0.55 8.43 8.85 2oodA1 GLY 272 HA2 -0.22 0.06 0.50 -0.51 4.01 3.84 2oodA1 GLY 272 HA3 -0.23 0.02 0.36 -0.51 4.01 3.65 2oodA1 HIS 273 H -0.40 0.64 0.31 -0.55 8.41 8.41 2oodA1 HIS 273 HA -0.10 -0.14 0.43 -0.75 4.63 4.08 2oodA1 HIS 273 HB2 0.02 0.17 0.09 -0.04 3.26 3.50 2oodA1 HIS 273 HB3 0.01 -0.04 -0.02 -0.04 3.20 3.11 2oodA1 HIS 273 HD2 0.11 0.03 -0.29 -0.04 6.97 6.77 2oodA1 HIS 273 HE1 -0.11 0.00 -0.06 -0.04 7.75 7.54 2oodA1 GLY 274 H -0.04 0.06 -0.01 -0.55 8.43 7.89 2oodA1 GLY 274 HA2 0.17 0.15 0.29 -0.51 4.01 4.10 2oodA1 GLY 274 HA3 0.72 -0.01 0.24 -0.51 4.01 4.45 2oodA1 VAL 275 H 0.54 -0.06 -0.12 -0.55 8.24 8.05 2oodA1 VAL 275 HA -0.04 -0.09 0.22 -0.75 4.13 3.46 2oodA1 VAL 275 HB -0.03 0.28 -0.03 -0.04 2.12 2.31 2oodA1 VAL 275 HG13 -0.49 -0.01 -0.38 -0.04 0.97 0.05 2oodA1 VAL 275 HG23 0.12 -0.06 -0.23 -0.04 0.95 0.75 2oodA1 TYR 276 H 0.08 0.83 0.52 -0.55 8.29 9.17 2oodA1 TYR 276 HA 0.01 0.23 1.01 -0.75 4.56 5.06 2oodA1 TYR 276 HB2 0.04 -0.02 -0.00 -0.04 3.06 3.04 2oodA1 TYR 276 HB3 0.03 -0.11 0.15 -0.04 2.98 3.01 2oodA1 TYR 276 HD2 0.02 -0.01 -0.34 -0.04 7.15 6.78 2oodA1 TYR 276 HE2 -0.00 0.06 -0.02 -0.04 6.85 6.84 2oodA1 LEU 277 H -0.07 0.22 -0.25 -0.55 8.37 7.72 2oodA1 LEU 277 HA -0.07 -0.06 0.58 -0.75 4.35 4.05 2oodA1 LEU 277 HB2 -0.78 -0.01 -0.07 -0.04 1.64 0.73 2oodA1 LEU 277 HB3 -0.61 -0.01 -0.08 -0.04 1.64 0.90 2oodA1 LEU 277 HG -0.11 0.29 0.02 -0.04 1.64 1.81 2oodA1 LEU 277 HD13 -0.36 0.01 -0.13 -0.04 0.93 0.41 2oodA1 LEU 277 HD23 -0.08 -0.03 -0.13 -0.04 0.89 0.61 2oodA1 SER 278 H -0.07 -0.00 0.17 -0.55 8.46 8.01 2oodA1 SER 278 HA 0.02 0.24 0.55 -0.75 4.49 4.54 2oodA1 SER 278 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 2oodA1 SER 278 HB3 0.01 0.14 0.12 -0.04 3.93 4.16 2oodA1 ASN 279 H 0.04 0.20 0.15 -0.55 8.53 8.38 2oodA1 ASN 279 HA 0.23 0.18 0.37 -0.75 4.76 4.78 2oodA1 ASN 279 HB2 0.01 -0.04 0.08 -0.04 2.88 2.88 2oodA1 ASN 279 HB3 -0.00 0.09 0.03 -0.04 2.79 2.87 2oodA1 ASN 279 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 2oodA1 ASN 279 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2oodA1 ASN 280 H 0.01 0.01 -0.21 -0.55 8.53 7.79 2oodA1 ASN 280 HA -0.02 0.16 0.38 -0.75 4.76 4.53 2oodA1 ASN 280 HB2 -0.01 0.03 0.05 -0.04 2.88 2.92 2oodA1 ASN 280 HB3 -0.00 -0.10 0.03 -0.04 2.79 2.68 2oodA1 ASN 280 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 2oodA1 ASN 280 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 2oodA1 GLU 281 H -0.02 -0.04 -0.28 -0.55 8.60 7.71 2oodA1 GLU 281 HA -0.01 0.04 0.33 -0.75 4.29 3.90 2oodA1 GLU 281 HB2 -0.15 0.04 0.11 -0.04 2.09 2.05 2oodA1 GLU 281 HB3 -0.10 0.10 -0.04 -0.04 1.99 1.90 2oodA1 GLU 281 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 2oodA1 GLU 281 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 2oodA1 PHE 282 H 0.04 0.34 -0.33 -0.55 8.34 7.84 2oodA1 PHE 282 HA 0.03 0.05 0.31 -0.75 4.62 4.27 2oodA1 PHE 282 HB2 -0.04 -0.05 0.08 -0.04 3.15 3.11 2oodA1 PHE 282 HB3 -0.02 0.17 -0.10 -0.04 3.06 3.07 2oodA1 PHE 282 HD2 -0.01 0.04 -0.16 -0.04 7.28 7.10 2oodA1 PHE 282 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.20 2oodA1 PHE 282 HZ -0.34 -0.15 -0.13 -0.04 7.32 6.67 2oodA1 ARG 283 H 0.08 0.44 -0.13 -0.55 8.46 8.30 2oodA1 ARG 283 HA 0.06 0.12 0.34 -0.75 4.34 4.11 2oodA1 ARG 283 HB2 -0.07 -0.02 0.14 -0.04 1.90 1.91 2oodA1 ARG 283 HB3 -0.09 -0.05 -0.04 -0.04 1.80 1.58 2oodA1 ARG 283 HG2 -0.75 0.04 0.00 -0.04 1.67 0.92 2oodA1 ARG 283 HG3 -0.25 0.09 0.04 -0.04 1.67 1.51 2oodA1 ARG 283 HD2 -0.68 0.02 -0.04 -0.04 3.22 2.48 2oodA1 ARG 283 HD3 -0.69 -0.06 -0.06 -0.04 3.22 2.36 2oodA1 ARG 284 H 0.03 0.40 -0.34 -0.55 8.46 8.01 2oodA1 ARG 284 HA 0.03 -0.00 0.25 -0.75 4.34 3.87 2oodA1 ARG 284 HB2 0.02 0.10 0.08 -0.04 1.90 2.06 2oodA1 ARG 284 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 2oodA1 ARG 284 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 2oodA1 ARG 284 HG3 0.01 0.06 -0.12 -0.04 1.67 1.57 2oodA1 ARG 284 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 2oodA1 ARG 284 HD3 0.00 -0.07 -0.07 -0.04 3.22 3.04 2oodA1 SER 286 HA 0.11 -0.02 0.34 -0.75 4.49 4.17 2oodA1 SER 286 HB2 0.13 0.08 -0.24 -0.04 3.95 3.88 2oodA1 SER 286 HB3 0.14 -0.02 -0.01 -0.04 3.93 4.00 2oodA1 LYS 287 H 0.08 0.51 -1.00 -0.55 8.42 7.46 2oodA1 LYS 287 HA 0.07 0.00 0.45 -0.75 4.32 4.09 2oodA1 LYS 287 HB2 0.07 0.03 0.09 -0.04 1.87 2.01 2oodA1 LYS 287 HB3 0.05 0.09 0.18 -0.04 1.79 2.06 2oodA1 LYS 287 HG2 0.04 -0.11 -0.02 -0.04 1.46 1.32 2oodA1 LYS 287 HG3 0.03 0.01 -0.17 -0.04 1.46 1.29 2oodA1 LYS 287 HD2 0.04 0.04 0.07 -0.04 1.69 1.80 2oodA1 LYS 287 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 2oodA1 LYS 287 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 2oodA1 LYS 287 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.92 2oodA1 LYS 288 H 0.05 0.61 0.28 -0.55 8.42 8.80 2oodA1 LYS 288 HA 0.03 0.08 0.55 -0.75 4.32 4.23 2oodA1 LYS 288 HB2 0.01 -0.06 -0.10 -0.04 1.87 1.68 2oodA1 LYS 288 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.77 2oodA1 LYS 288 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2oodA1 LYS 288 HG3 0.01 0.13 0.06 -0.04 1.46 1.62 2oodA1 LYS 288 HD2 -0.04 -0.09 -0.11 -0.04 1.69 1.41 2oodA1 LYS 288 HD3 -0.03 0.18 -0.04 -0.04 1.68 1.76 2oodA1 LYS 288 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.85 2oodA1 LYS 288 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2oodA1 GLY 289 H 0.09 0.21 -0.52 -0.55 8.43 7.65 2oodA1 GLY 289 HA2 0.14 0.10 0.22 -0.51 4.01 3.96 2oodA1 GLY 289 HA3 0.14 0.07 0.49 -0.51 4.01 4.21 2oodA1 ALA 290 H 0.10 -0.06 -0.33 -0.55 8.40 7.57 2oodA1 ALA 290 HA 0.25 0.28 0.50 -0.75 4.34 4.62 2oodA1 ALA 290 HB3 0.13 -0.05 -0.08 -0.04 1.41 1.36 2oodA1 ALA 291 H 0.35 0.61 0.30 -0.55 8.40 9.12 2oodA1 ALA 291 HA 0.19 0.23 1.04 -0.75 4.34 5.05 2oodA1 ALA 291 HB3 0.15 0.02 0.03 -0.04 1.41 1.57 2oodA1 VAL 292 H 0.17 0.63 0.27 -0.55 8.24 8.76 2oodA1 VAL 292 HA 0.12 0.14 0.94 -0.75 4.13 4.57 2oodA1 VAL 292 HB 0.26 -0.01 -0.10 -0.04 2.12 2.22 2oodA1 VAL 292 HG13 0.34 0.01 -0.13 -0.04 0.97 1.15 2oodA1 VAL 292 HG23 0.16 -0.02 -0.15 -0.04 0.95 0.91 2oodA1 VAL 293 H -0.03 0.38 0.08 -0.55 8.24 8.12 2oodA1 VAL 293 HA 0.01 0.68 1.08 -0.75 4.13 5.15 2oodA1 VAL 293 HB -0.15 -0.25 -0.01 -0.04 2.12 1.67 2oodA1 VAL 293 HG13 -0.03 0.03 -0.53 -0.04 0.97 0.39 2oodA1 VAL 293 HG23 0.04 0.08 -0.30 -0.04 0.95 0.73 2oodA1 PHE 294 H 0.00 0.57 0.12 -0.55 8.34 8.48 2oodA1 PHE 294 HA -0.78 -0.15 0.60 -0.75 4.62 3.53 2oodA1 PHE 294 HB2 -0.87 0.03 -0.01 -0.04 3.15 2.26 2oodA1 PHE 294 HB3 -0.53 0.12 0.14 -0.04 3.06 2.76 2oodA1 PHE 294 HD2 -0.81 -0.02 -0.04 -0.04 7.28 6.37 2oodA1 PHE 294 HE2 -0.11 0.01 0.00 -0.04 7.38 7.24 2oodA1 PHE 294 HZ -0.03 0.09 0.08 -0.04 7.32 7.42 2oodA1 CYS 295 H -0.18 0.09 0.16 -0.55 8.50 8.03 2oodA1 CYS 295 HA -0.37 0.46 0.99 -0.75 4.58 4.90 2oodA1 CYS 295 HB2 -0.20 -0.09 0.16 -0.04 2.97 2.80 2oodA1 CYS 295 HB3 -0.16 0.05 -0.12 -0.04 2.97 2.70 2oodA1 PRO 296 HA -0.04 0.02 0.43 -0.51 4.44 4.33 2oodA1 PRO 296 HB2 -0.21 0.04 -0.29 -0.04 2.28 1.79 2oodA1 PRO 296 HB3 -0.49 0.05 0.01 -0.04 2.02 1.54 2oodA1 PRO 296 HG2 -0.42 -0.04 0.15 -0.04 2.03 1.68 2oodA1 PRO 296 HG3 -0.87 0.12 0.05 -0.04 2.03 1.29 2oodA1 PRO 296 HD2 -0.73 0.32 0.26 -0.04 3.68 3.49 2oodA1 PRO 296 HD3 -2.27 0.09 -0.22 -0.04 3.65 1.21 2oodA1 CYS 297 H -0.19 0.24 -0.04 -0.55 8.50 7.97 2oodA1 CYS 297 HA -0.05 0.09 0.44 -0.75 4.58 4.31 2oodA1 CYS 297 HB2 -0.11 0.14 0.16 -0.04 2.97 3.12 2oodA1 CYS 297 HB3 -0.08 -0.14 0.08 -0.04 2.97 2.79 2oodA1 SER 298 H -0.07 0.21 -0.24 -0.55 8.46 7.82 2oodA1 SER 298 HA -0.06 0.28 0.14 -0.75 4.49 4.10 2oodA1 SER 298 HB2 0.00 0.10 0.00 -0.04 3.95 4.01 2oodA1 SER 298 HB3 0.09 0.11 0.08 -0.04 3.93 4.16 2oodA1 ASN 299 H 0.01 0.54 0.01 -0.55 8.53 8.54 2oodA1 ASN 299 HA -0.04 -0.06 0.35 -0.75 4.76 4.25 2oodA1 ASN 299 HB2 0.06 0.09 0.16 -0.04 2.88 3.15 2oodA1 ASN 299 HB3 0.05 0.21 0.07 -0.04 2.79 3.08 2oodA1 ASN 299 HD21 0.20 -0.17 -0.06 -0.04 7.03 6.96 2oodA1 ASN 299 HD22 0.30 0.01 -0.09 -0.04 7.74 7.92 2oodA1 LEU 300 H 0.00 0.49 -0.27 -0.55 8.37 8.04 2oodA1 LEU 300 HA -0.02 0.03 0.57 -0.75 4.35 4.18 2oodA1 LEU 300 HB2 0.02 0.07 0.14 -0.04 1.64 1.83 2oodA1 LEU 300 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 2oodA1 LEU 300 HG 0.02 0.12 0.08 -0.04 1.64 1.82 2oodA1 LEU 300 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 2oodA1 LEU 300 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2oodA1 PHE 301 H 0.09 0.50 0.02 -0.55 8.34 8.40 2oodA1 PHE 301 HA -0.10 -0.00 0.46 -0.75 4.62 4.22 2oodA1 PHE 301 HB2 -0.11 -0.04 0.26 -0.04 3.15 3.22 2oodA1 PHE 301 HB3 -0.20 0.15 0.29 -0.04 3.06 3.27 2oodA1 PHE 301 HD2 -0.23 -0.05 -0.03 -0.04 7.28 6.93 2oodA1 PHE 301 HE2 -0.11 -0.05 -0.04 -0.04 7.38 7.14 2oodA1 PHE 301 HZ 0.02 0.02 -0.33 -0.04 7.32 6.99 2oodA1 LEU 302 H -0.09 0.60 -0.07 -0.55 8.37 8.27 2oodA1 LEU 302 HA -0.37 0.26 0.70 -0.75 4.35 4.19 2oodA1 LEU 302 HB2 -0.25 -0.01 0.04 -0.04 1.64 1.38 2oodA1 LEU 302 HB3 -0.33 -0.26 0.13 -0.04 1.64 1.14 2oodA1 LEU 302 HG -0.34 0.19 0.05 -0.04 1.64 1.50 2oodA1 LEU 302 HD13 -0.75 -0.07 -0.05 -0.04 0.93 0.02 2oodA1 LEU 302 HD23 -1.11 0.02 -0.11 -0.04 0.89 -0.35 2oodA1 GLY 303 H -0.12 0.31 -0.54 -0.55 8.43 7.52 2oodA1 GLY 303 HA2 -0.07 0.07 0.30 -0.51 4.01 3.80 2oodA1 GLY 303 HA3 -0.10 0.02 0.45 -0.51 4.01 3.87 2oodA1 SER 304 H -0.08 0.10 -0.24 -0.55 8.46 7.68 2oodA1 SER 304 HA 0.05 -0.11 0.40 -0.75 4.49 4.07 2oodA1 SER 304 HB2 -0.04 -0.05 0.19 -0.04 3.95 4.02 2oodA1 SER 304 HB3 0.01 0.22 0.10 -0.04 3.93 4.22 2oodA1 GLY 305 H -0.01 0.35 -0.12 -0.55 8.43 8.11 2oodA1 GLY 305 HA2 -0.00 0.05 0.18 -0.51 4.01 3.72 2oodA1 GLY 305 HA3 -0.05 0.18 0.85 -0.51 4.01 4.48 2oodA1 LEU 306 H -0.06 0.20 0.07 -0.55 8.37 8.04 2oodA1 LEU 306 HA 0.05 0.13 0.92 -0.75 4.35 4.69 2oodA1 LEU 306 HB2 -0.04 -0.03 0.12 -0.04 1.64 1.65 2oodA1 LEU 306 HB3 -0.01 0.12 -0.02 -0.04 1.64 1.69 2oodA1 LEU 306 HG -0.01 -0.09 -0.10 -0.04 1.64 1.40 2oodA1 LEU 306 HD13 -0.01 0.02 -0.06 -0.04 0.93 0.83 2oodA1 LEU 306 HD23 0.02 0.04 -0.08 -0.04 0.89 0.83 2oodA1 PHE 307 H 0.19 0.15 0.08 -0.55 8.34 8.22 2oodA1 PHE 307 HA -0.12 -0.00 0.41 -0.75 4.62 4.15 2oodA1 PHE 307 HB2 -0.00 -0.05 0.07 -0.04 3.15 3.13 2oodA1 PHE 307 HB3 -0.48 0.06 0.08 -0.04 3.06 2.69 2oodA1 PHE 307 HD2 -0.77 -0.24 -0.06 -0.04 7.28 6.17 2oodA1 PHE 307 HE2 -0.09 0.08 -0.11 -0.04 7.38 7.21 2oodA1 PHE 307 HZ 0.06 0.16 -0.16 -0.04 7.32 7.34 2oodA1 ARG 308 H -0.62 0.14 0.08 -0.55 8.46 7.51 2oodA1 ARG 308 HA -0.33 0.16 0.50 -0.75 4.34 3.92 2oodA1 ARG 308 HB2 -0.31 0.00 0.15 -0.04 1.90 1.70 2oodA1 ARG 308 HB3 -0.28 -0.08 0.08 -0.04 1.80 1.48 2oodA1 ARG 308 HG2 -0.14 0.02 -0.00 -0.04 1.67 1.50 2oodA1 ARG 308 HG3 -0.19 0.14 0.05 -0.04 1.67 1.62 2oodA1 ARG 308 HD2 -0.06 0.04 0.00 -0.04 3.22 3.16 2oodA1 ARG 308 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 2oodA1 LEU 309 H -0.39 0.54 0.08 -0.55 8.37 8.06 2oodA1 LEU 309 HA -0.34 0.04 0.26 -0.75 4.35 3.56 2oodA1 LEU 309 HB2 -0.26 0.01 0.05 -0.04 1.64 1.39 2oodA1 LEU 309 HB3 -0.09 0.01 0.09 -0.04 1.64 1.60 2oodA1 LEU 309 HG 0.04 0.13 -0.22 -0.04 1.64 1.56 2oodA1 LEU 309 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 2oodA1 LEU 309 HD23 0.36 0.01 -0.05 -0.04 0.89 1.18 2oodA1 GLY 310 H -0.20 0.10 -0.24 -0.55 8.43 7.54 2oodA1 GLY 310 HA2 -0.18 0.16 0.19 -0.51 4.01 3.67 2oodA1 GLY 310 HA3 -0.13 0.10 0.14 -0.51 4.01 3.60 2oodA1 ARG 311 H -0.39 0.24 -0.48 -0.55 8.46 7.28 2oodA1 ARG 311 HA -0.27 0.08 0.53 -0.75 4.34 3.92 2oodA1 ARG 311 HB2 -0.27 -0.07 0.01 -0.04 1.90 1.53 2oodA1 ARG 311 HB3 -0.65 0.11 0.04 -0.04 1.80 1.25 2oodA1 ARG 311 HG2 -0.16 -0.02 -0.11 -0.04 1.67 1.34 2oodA1 ARG 311 HG3 -0.34 0.06 -0.07 -0.04 1.67 1.28 2oodA1 ARG 311 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 2oodA1 ARG 311 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.05 2oodA1 ALA 312 H -0.69 0.32 -0.05 -0.55 8.40 7.44 2oodA1 ALA 312 HA -0.68 0.11 0.42 -0.75 4.34 3.43 2oodA1 ALA 312 HB3 -0.23 0.02 0.03 -0.04 1.41 1.18 2oodA1 THR 313 H -0.41 0.23 -0.51 -0.55 8.28 7.05 2oodA1 THR 313 HA -0.37 0.18 0.65 -0.75 4.39 4.09 2oodA1 THR 313 HB -0.97 -0.09 0.11 -0.04 4.32 3.33 2oodA1 THR 313 HG23 -1.21 0.01 -0.06 -0.04 1.22 -0.08 2oodA1 ASP 314 H -0.24 0.39 -0.65 -0.55 8.40 7.34 2oodA1 ASP 314 HA -0.10 0.04 0.39 -0.75 4.63 4.20 2oodA1 ASP 314 HB2 -0.12 0.03 0.13 -0.04 2.71 2.71 2oodA1 ASP 314 HB3 -0.08 0.20 0.02 -0.04 2.70 2.80 2oodA1 PRO 315 HA -0.06 0.13 0.35 -0.51 4.44 4.35 2oodA1 PRO 315 HB2 -0.04 0.00 0.01 -0.04 2.28 2.21 2oodA1 PRO 315 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2oodA1 PRO 315 HG2 -0.04 -0.06 0.05 -0.04 2.03 1.94 2oodA1 PRO 315 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2oodA1 PRO 315 HD2 -0.05 -0.02 0.21 -0.04 3.68 3.79 2oodA1 PRO 315 HD3 -0.05 0.29 0.24 -0.04 3.65 4.10 2oodA1 GLU 316 H -0.06 0.03 -0.38 -0.55 8.60 7.64 2oodA1 GLU 316 HA -0.18 0.12 0.54 -0.75 4.29 4.01 2oodA1 GLU 316 HB2 -0.07 -0.00 -0.05 -0.04 2.09 1.92 2oodA1 GLU 316 HB3 -0.31 0.01 0.04 -0.04 1.99 1.68 2oodA1 GLU 316 HG2 -0.08 0.03 -0.05 -0.04 2.34 2.21 2oodA1 GLU 316 HG3 -0.05 -0.05 -0.02 -0.04 2.34 2.18 2oodA1 HIS 317 H -0.03 0.26 -0.42 -0.55 8.41 7.68 2oodA1 HIS 317 HA 0.00 0.18 0.58 -0.75 4.63 4.63 2oodA1 HIS 317 HB2 -0.03 -0.06 0.01 -0.04 3.26 3.14 2oodA1 HIS 317 HB3 0.02 0.07 0.06 -0.04 3.20 3.30 2oodA1 HIS 317 HD2 0.02 0.09 0.01 -0.04 6.97 7.04 2oodA1 HIS 317 HE1 -0.00 -0.08 -0.08 -0.04 7.75 7.54 2oodA1 ARG 318 H -0.02 0.05 -0.20 -0.55 8.46 7.74 2oodA1 ARG 318 HA -0.06 0.07 0.28 -0.75 4.34 3.88 2oodA1 ARG 318 HB2 -0.04 -0.05 -0.05 -0.04 1.90 1.72 2oodA1 ARG 318 HB3 0.00 -0.03 -0.00 -0.04 1.80 1.73 2oodA1 ARG 318 HG2 -0.01 -0.12 -0.11 -0.04 1.67 1.38 2oodA1 ARG 318 HG3 0.02 0.04 -0.31 -0.04 1.67 1.38 2oodA1 ARG 318 HD2 -0.12 0.20 0.15 -0.04 3.22 3.41 2oodA1 ARG 318 HD3 -0.16 -0.03 -0.18 -0.04 3.22 2.81 2oodA1 VAL 319 H -0.04 0.60 0.37 -0.55 8.24 8.61 2oodA1 VAL 319 HA 0.10 0.19 0.90 -0.75 4.13 4.57 2oodA1 VAL 319 HB 0.06 -0.09 0.22 -0.04 2.12 2.26 2oodA1 VAL 319 HG13 0.25 0.03 -0.04 -0.04 0.97 1.17 2oodA1 VAL 319 HG23 0.20 0.06 0.04 -0.04 0.95 1.20 2oodA1 LYS 320 H 0.11 0.30 0.10 -0.55 8.42 8.38 2oodA1 LYS 320 HA 0.09 0.07 0.34 -0.75 4.32 4.06 2oodA1 LYS 320 HB2 0.10 0.16 -0.01 -0.04 1.87 2.08 2oodA1 LYS 320 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 2oodA1 LYS 320 HG2 0.01 -0.08 -0.08 -0.04 1.46 1.27 2oodA1 LYS 320 HG3 0.07 0.00 -0.06 -0.04 1.46 1.43 2oodA1 LYS 320 HD2 0.10 0.18 -0.04 -0.04 1.69 1.89 2oodA1 LYS 320 HD3 -0.33 0.09 -0.01 -0.04 1.68 1.40 2oodA1 LYS 320 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 2oodA1 LYS 320 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2oodA1 SER 322 HA -0.04 -0.03 0.27 -0.75 4.49 3.93 2oodA1 SER 322 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2oodA1 SER 322 HB3 0.01 0.05 -0.03 -0.04 3.93 3.91 2oodA1 PHE 323 H 0.07 0.22 0.14 -0.55 8.34 8.22 2oodA1 PHE 323 HA -0.07 0.10 0.78 -0.75 4.62 4.67 2oodA1 PHE 323 HB2 -0.10 0.06 0.03 -0.04 3.15 3.09 2oodA1 PHE 323 HB3 -0.17 -0.06 0.03 -0.04 3.06 2.82 2oodA1 PHE 323 HD2 -0.02 0.00 -0.24 -0.04 7.28 6.98 2oodA1 PHE 323 HE2 0.22 -0.00 -0.07 -0.04 7.38 7.50 2oodA1 PHE 323 HZ 0.44 -0.01 -0.07 -0.04 7.32 7.64 2oodA1 GLY 324 H -0.17 0.58 0.23 -0.55 8.43 8.52 2oodA1 GLY 324 HA2 -0.01 0.06 0.80 -0.51 4.01 4.35 2oodA1 GLY 324 HA3 -0.06 0.04 0.05 -0.51 4.01 3.53 2oodA1 THR 325 H -0.03 0.12 0.08 -0.55 8.28 7.90 2oodA1 THR 325 HA -0.11 0.07 0.58 -0.75 4.39 4.17 2oodA1 THR 325 HB -0.15 0.21 0.02 -0.04 4.32 4.35 2oodA1 THR 325 HG23 -0.07 0.06 -0.13 -0.04 1.22 1.05 2oodA1 ASP 326 H 0.03 0.31 0.19 -0.55 8.40 8.37 2oodA1 ASP 326 HA 0.26 0.23 0.34 -0.75 4.63 4.71 2oodA1 ASP 326 HB2 -0.01 0.01 -0.26 -0.04 2.71 2.40 2oodA1 ASP 326 HB3 0.04 0.06 0.24 -0.04 2.70 3.00 2oodA1 VAL 327 H -0.08 0.04 -0.02 -0.55 8.24 7.63 2oodA1 VAL 327 HA -0.16 0.21 0.15 -0.75 4.13 3.58 2oodA1 VAL 327 HB -0.26 -0.13 0.02 -0.04 2.12 1.71 2oodA1 VAL 327 HG13 -0.17 0.02 -0.36 -0.04 0.97 0.42 2oodA1 VAL 327 HG23 -1.09 0.01 -0.18 -0.04 0.95 -0.35 2oodA1 GLY 328 H -0.06 0.64 -0.02 -0.55 8.43 8.44 2oodA1 GLY 328 HA2 0.12 0.05 0.19 -0.51 4.01 3.87 2oodA1 GLY 328 HA3 0.16 0.04 0.69 -0.51 4.01 4.39 2oodA1 GLY 329 H 0.18 0.19 -0.16 -0.55 8.43 8.09 2oodA1 GLY 329 HA2 -0.63 0.02 0.33 -0.51 4.01 3.22 2oodA1 GLY 329 HA3 -0.19 -0.08 0.29 -0.51 4.01 3.52 2oodA1 GLY 330 H -0.07 0.70 -0.07 -0.55 8.43 8.45 2oodA1 GLY 330 HA2 -0.18 0.10 0.36 -0.51 4.01 3.78 2oodA1 GLY 330 HA3 -0.12 0.15 0.11 -0.51 4.01 3.64 2oodA1 ASN 331 H -0.20 0.08 0.06 -0.55 8.53 7.92 2oodA1 ASN 331 HA -0.23 0.37 0.89 -0.75 4.76 5.03 2oodA1 ASN 331 HB2 -0.14 -0.04 0.18 -0.04 2.88 2.84 2oodA1 ASN 331 HB3 -0.57 0.15 0.07 -0.04 2.79 2.40 2oodA1 ASN 331 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 2oodA1 ASN 331 HD22 0.02 0.00 0.02 -0.04 7.74 7.75 2oodA1 ARG 332 H -0.11 0.13 -0.20 -0.55 8.46 7.72 2oodA1 ARG 332 HA 0.03 0.21 0.93 -0.75 4.34 4.75 2oodA1 ARG 332 HB2 -0.05 0.00 -0.03 -0.04 1.90 1.78 2oodA1 ARG 332 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.72 2oodA1 ARG 332 HG2 -0.04 -0.13 -0.31 -0.04 1.67 1.14 2oodA1 ARG 332 HG3 -0.03 0.04 -0.08 -0.04 1.67 1.56 2oodA1 ARG 332 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 2oodA1 ARG 332 HD3 0.00 0.27 -0.06 -0.04 3.22 3.39 2oodA1 PHE 333 H 0.19 0.17 0.11 -0.55 8.34 8.26 2oodA1 PHE 333 HA -0.03 0.09 0.59 -0.75 4.62 4.51 2oodA1 PHE 333 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.10 2oodA1 PHE 333 HB3 -0.07 0.14 -0.15 -0.04 3.06 2.94 2oodA1 PHE 333 HD2 -0.09 0.01 -0.11 -0.04 7.28 7.05 2oodA1 PHE 333 HE2 -0.15 0.08 -0.03 -0.04 7.38 7.24 2oodA1 PHE 333 HZ 0.19 -0.05 -0.02 -0.04 7.32 7.40 2oodA1 SER 334 H 0.07 -0.05 -0.10 -0.55 8.46 7.84 2oodA1 SER 334 HA 0.08 0.37 0.64 -0.75 4.49 4.83 2oodA1 SER 334 HB2 0.06 0.02 0.08 -0.04 3.95 4.07 2oodA1 SER 334 HB3 0.03 -0.22 -0.03 -0.04 3.93 3.68 2oodA1 ILE 336 HA -0.21 0.04 0.27 -0.75 4.18 3.53 2oodA1 ILE 336 HB 0.02 -0.15 -0.16 -0.04 1.89 1.56 2oodA1 ILE 336 HG12 0.05 0.03 0.02 -0.04 1.49 1.55 2oodA1 ILE 336 HG13 0.08 0.01 0.09 -0.04 1.21 1.35 2oodA1 ILE 336 HG23 0.01 0.03 -0.19 -0.04 0.93 0.74 2oodA1 ILE 336 HD13 0.24 0.02 -0.09 -0.04 0.88 1.02 2oodA1 SER 337 H -0.04 0.21 -1.02 -0.55 8.46 7.08 2oodA1 SER 337 HA -0.05 0.15 0.50 -0.75 4.49 4.34 2oodA1 SER 337 HB2 -0.03 0.13 0.06 -0.04 3.95 4.07 2oodA1 SER 337 HB3 -0.03 -0.04 0.04 -0.04 3.93 3.86 2oodA1 VAL 338 H -0.09 0.47 0.19 -0.55 8.24 8.26 2oodA1 VAL 338 HA -0.13 -0.05 0.47 -0.75 4.13 3.66 2oodA1 VAL 338 HB -0.10 0.09 -0.15 -0.04 2.12 1.92 2oodA1 VAL 338 HG13 -0.21 -0.03 -0.16 -0.04 0.97 0.52 2oodA1 VAL 338 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.71 2oodA1 LEU 339 H -0.13 0.23 -0.36 -0.55 8.37 7.57 2oodA1 LEU 339 HA -0.00 0.00 0.38 -0.75 4.35 3.98 2oodA1 LEU 339 HB2 -0.21 0.23 0.05 -0.04 1.64 1.67 2oodA1 LEU 339 HB3 -0.15 0.02 -0.04 -0.04 1.64 1.43 2oodA1 LEU 339 HG -0.21 -0.05 -0.06 -0.04 1.64 1.28 2oodA1 LEU 339 HD13 -0.78 0.03 -0.11 -0.04 0.93 0.02 2oodA1 LEU 339 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 2oodA1 ASP 340 H -0.08 0.30 -0.39 -0.55 8.40 7.67 2oodA1 ASP 340 HA -0.07 0.11 0.40 -0.75 4.63 4.32 2oodA1 ASP 340 HB2 -0.08 0.15 0.09 -0.04 2.71 2.84 2oodA1 ASP 340 HB3 -0.05 0.15 0.21 -0.04 2.70 2.97 2oodA1 ASP 341 H -0.05 0.38 -0.09 -0.55 8.40 8.08 2oodA1 ASP 341 HA 0.02 0.07 0.49 -0.75 4.63 4.46 2oodA1 ASP 341 HB2 -0.09 0.04 0.09 -0.04 2.71 2.70 2oodA1 ASP 341 HB3 -0.05 -0.05 -0.13 -0.04 2.70 2.43 2oodA1 ALA 342 H -0.08 0.48 -0.25 -0.55 8.40 8.00 2oodA1 ALA 342 HA -0.08 -0.07 0.43 -0.75 4.34 3.87 2oodA1 ALA 342 HB3 -0.13 0.04 0.09 -0.04 1.41 1.38 2oodA1 TYR 343 H 0.20 0.62 -0.14 -0.55 8.29 8.42 2oodA1 TYR 343 HA 0.17 -0.04 0.51 -0.75 4.56 4.45 2oodA1 TYR 343 HB2 0.11 0.06 0.17 -0.04 3.06 3.36 2oodA1 TYR 343 HB3 0.04 0.17 0.19 -0.04 2.98 3.33 2oodA1 TYR 343 HD2 0.17 0.06 0.00 -0.04 7.15 7.34 2oodA1 TYR 343 HE2 0.15 -0.05 -0.06 -0.04 6.85 6.84 2oodA1 LYS 344 H 0.16 0.34 -0.21 -0.55 8.42 8.16 2oodA1 LYS 344 HA 0.01 0.02 0.41 -0.75 4.32 4.01 2oodA1 LYS 344 HB2 0.06 0.04 0.19 -0.04 1.87 2.13 2oodA1 LYS 344 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 2oodA1 LYS 344 HG2 0.13 -0.05 0.05 -0.04 1.46 1.54 2oodA1 LYS 344 HG3 0.17 0.23 0.13 -0.04 1.46 1.95 2oodA1 LYS 344 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.57 2oodA1 LYS 344 HD3 0.05 -0.06 0.00 -0.04 1.68 1.62 2oodA1 LYS 344 HE2 0.06 -0.04 -0.00 -0.04 2.99 2.97 2oodA1 LYS 344 HE3 0.06 0.09 -0.02 -0.04 2.99 3.08 2oodA1 VAL 345 H 0.09 0.53 -0.12 -0.55 8.24 8.19 2oodA1 VAL 345 HA 0.05 -0.02 0.45 -0.75 4.13 3.85 2oodA1 VAL 345 HB 0.30 0.13 0.21 -0.04 2.12 2.72 2oodA1 VAL 345 HG13 0.13 -0.07 -0.07 -0.04 0.97 0.93 2oodA1 VAL 345 HG23 0.13 -0.00 0.08 -0.04 0.95 1.12 2oodA1 GLY 346 H 0.08 0.48 -0.17 -0.55 8.43 8.27 2oodA1 GLY 346 HA2 0.01 -0.14 0.34 -0.51 4.01 3.71 2oodA1 GLY 346 HA3 0.04 0.29 0.40 -0.51 4.01 4.23 2oodA1 CYS 348 HA -0.02 -0.11 0.33 -0.75 4.58 4.02 2oodA1 CYS 348 HB2 -0.01 0.16 0.13 -0.04 2.97 3.22 2oodA1 CYS 348 HB3 -0.01 -0.11 0.01 -0.04 2.97 2.82 2oodA1 ASN 349 H -0.03 0.55 -1.33 -0.55 8.53 7.18 2oodA1 ASN 349 HA -0.04 -0.02 0.46 -0.75 4.76 4.41 2oodA1 ASN 349 HB2 -0.04 0.26 0.15 -0.04 2.88 3.21 2oodA1 ASN 349 HB3 -0.06 -0.13 -0.02 -0.04 2.79 2.54 2oodA1 ASN 349 HD21 -0.13 0.28 -0.05 -0.04 7.03 7.09 2oodA1 ASN 349 HD22 -0.10 -0.14 0.04 -0.04 7.74 7.49 2oodA1 ASN 350 H -0.03 0.54 0.39 -0.55 8.53 8.88 2oodA1 ASN 350 HA -0.01 0.02 0.45 -0.75 4.76 4.46 2oodA1 ASN 350 HB2 -0.02 0.19 0.08 -0.04 2.88 3.08 2oodA1 ASN 350 HB3 -0.03 -0.01 -0.02 -0.04 2.79 2.69 2oodA1 ASN 350 HD21 0.00 -0.05 -0.13 -0.04 7.03 6.81 2oodA1 ASN 350 HD22 -0.01 0.01 -0.23 -0.04 7.74 7.47 2oodA1 THR 351 H -0.02 0.26 -0.35 -0.55 8.28 7.62 2oodA1 THR 351 HA -0.01 0.02 0.42 -0.75 4.39 4.07 2oodA1 THR 351 HB -0.01 0.22 0.07 -0.04 4.32 4.55 2oodA1 THR 351 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2oodA1 LEU 352 H -0.02 0.36 -0.30 -0.55 8.37 7.87 2oodA1 LEU 352 HA -0.01 -0.01 0.51 -0.75 4.35 4.09 2oodA1 LEU 352 HB2 -0.03 0.15 0.13 -0.04 1.64 1.85 2oodA1 LEU 352 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.60 2oodA1 LEU 352 HG -0.02 0.29 0.09 -0.04 1.64 1.96 2oodA1 LEU 352 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.82 2oodA1 LEU 352 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2oodA1 LEU 353 H -0.02 0.36 -0.39 -0.55 8.37 7.78 2oodA1 LEU 353 HA -0.02 0.28 0.84 -0.75 4.35 4.70 2oodA1 LEU 353 HB2 -0.02 0.07 0.05 -0.04 1.64 1.70 2oodA1 LEU 353 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.70 2oodA1 LEU 353 HG -0.04 0.04 -0.17 -0.04 1.64 1.44 2oodA1 LEU 353 HD13 -0.05 -0.03 -0.19 -0.04 0.93 0.61 2oodA1 LEU 353 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 2oodA1 ASP 354 H -0.01 0.26 -0.25 -0.55 8.40 7.86 2oodA1 ASP 354 HA -0.01 0.15 0.89 -0.75 4.63 4.92 2oodA1 ASP 354 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.77 2oodA1 ASP 354 HB3 -0.00 0.21 0.04 -0.04 2.70 2.90 2oodA1 GLY 355 H -0.01 0.18 -0.34 -0.55 8.43 7.72 2oodA1 GLY 355 HA2 -0.00 0.04 -0.10 -0.51 4.01 3.44 2oodA1 GLY 355 HA3 -0.00 0.16 0.37 -0.51 4.01 4.03 2oodA1 SER 356 H -0.00 0.09 -0.45 -0.55 8.46 7.55 2oodA1 SER 356 HA -0.00 0.10 0.32 -0.75 4.49 4.16 2oodA1 SER 356 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2oodA1 SER 356 HB3 -0.00 0.01 0.01 -0.04 3.93 3.92 2oodA1 ILE 357 H -0.00 -0.08 -0.52 -0.55 8.25 7.10 2oodA1 ILE 357 HA -0.00 0.23 0.88 -0.75 4.18 4.53 2oodA1 ILE 357 HB -0.00 -0.10 0.13 -0.04 1.89 1.88 2oodA1 ILE 357 HG12 -0.00 0.04 -0.09 -0.04 1.49 1.40 2oodA1 ILE 357 HG13 -0.00 -0.04 -0.21 -0.04 1.21 0.91 2oodA1 ILE 357 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.80 2oodA1 ILE 357 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 2oodA1 ASP 358 H -0.00 0.14 0.02 -0.55 8.40 8.01 2oodA1 ASP 358 HA -0.00 0.28 0.90 -0.75 4.63 5.06 2oodA1 ASP 358 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 2oodA1 ASP 358 HB3 -0.00 0.04 0.20 -0.04 2.70 2.89 2oodA1 PRO 359 HA -0.00 0.01 0.40 -0.51 4.44 4.33 2oodA1 PRO 359 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 2oodA1 PRO 359 HB3 -0.00 0.13 0.11 -0.04 2.02 2.22 2oodA1 PRO 359 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.01 2oodA1 PRO 359 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 2oodA1 PRO 359 HD2 -0.00 0.06 0.26 -0.04 3.68 3.95 2oodA1 PRO 359 HD3 -0.00 0.37 0.05 -0.04 3.65 4.03 2oodA1 SER 360 H -0.00 0.09 -0.34 -0.55 8.46 7.65 2oodA1 SER 360 HA -0.00 0.14 0.52 -0.75 4.49 4.40 2oodA1 SER 360 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 2oodA1 SER 360 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2oodA1 ARG 361 H -0.01 0.37 -0.20 -0.55 8.46 8.07 2oodA1 ARG 361 HA -0.01 0.17 0.77 -0.75 4.34 4.52 2oodA1 ARG 361 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 2oodA1 ARG 361 HB3 -0.01 0.04 0.17 -0.04 1.80 1.95 2oodA1 ARG 361 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.65 2oodA1 ARG 361 HG3 -0.01 -0.11 -0.09 -0.04 1.67 1.42 2oodA1 ARG 361 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.17 2oodA1 ARG 361 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 2oodA1 LYS 362 H -0.01 0.17 -0.46 -0.55 8.42 7.58 2oodA1 LYS 362 HA -0.01 0.01 0.16 -0.75 4.32 3.73 2oodA1 LYS 362 HB2 -0.01 -0.09 -0.06 -0.04 1.87 1.67 2oodA1 LYS 362 HB3 -0.01 0.11 0.01 -0.04 1.79 1.86 2oodA1 LYS 362 HG2 -0.01 -0.11 -0.20 -0.04 1.46 1.11 2oodA1 LYS 362 HG3 -0.01 -0.05 -0.36 -0.04 1.46 1.01 2oodA1 LYS 362 HD2 -0.00 0.01 -0.10 -0.04 1.69 1.55 2oodA1 LYS 362 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2oodA1 LYS 362 HE2 -0.00 -0.13 -0.03 -0.04 2.99 2.79 2oodA1 LYS 362 HE3 -0.00 0.19 -0.05 -0.04 2.99 3.09 2oodA1 ASP 363 H -0.01 0.69 0.12 -0.55 8.40 8.65 2oodA1 ASP 363 HA -0.01 -0.00 0.47 -0.75 4.63 4.34 2oodA1 ASP 363 HB2 -0.02 0.30 -0.01 -0.04 2.71 2.95 2oodA1 ASP 363 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 2oodA1 LEU 364 H -0.01 0.20 0.14 -0.55 8.37 8.16 2oodA1 LEU 364 HA -0.00 0.14 0.49 -0.75 4.35 4.23 2oodA1 LEU 364 HB2 -0.00 -0.00 0.11 -0.04 1.64 1.71 2oodA1 LEU 364 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 2oodA1 LEU 364 HG -0.00 -0.04 0.08 -0.04 1.64 1.64 2oodA1 LEU 364 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2oodA1 LEU 364 HD23 -0.00 0.04 0.03 -0.04 0.89 0.92 2oodA1 ALA 365 H -0.00 0.10 -0.09 -0.55 8.40 7.86 2oodA1 ALA 365 HA 0.01 0.11 0.45 -0.75 4.34 4.15 2oodA1 ALA 365 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2oodA1 GLU 366 H -0.01 0.08 -0.25 -0.55 8.60 7.88 2oodA1 GLU 366 HA -0.03 0.16 0.42 -0.75 4.29 4.09 2oodA1 GLU 366 HB2 -0.05 -0.03 0.00 -0.04 2.09 1.98 2oodA1 GLU 366 HB3 -0.04 0.13 0.02 -0.04 1.99 2.05 2oodA1 GLU 366 HG2 -0.08 -0.03 -0.24 -0.04 2.34 1.95 2oodA1 GLU 366 HG3 -0.11 0.14 -0.26 -0.04 2.34 2.07 2oodA1 ALA 367 H -0.01 0.45 -0.08 -0.55 8.40 8.22 2oodA1 ALA 367 HA -0.01 0.03 0.34 -0.75 4.34 3.96 2oodA1 ALA 367 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 2oodA1 GLU 368 H 0.02 0.52 -0.30 -0.55 8.60 8.30 2oodA1 GLU 368 HA 0.04 0.01 0.46 -0.75 4.29 4.04 2oodA1 GLU 368 HB2 0.03 0.06 0.16 -0.04 2.09 2.29 2oodA1 GLU 368 HB3 0.05 0.14 0.16 -0.04 1.99 2.30 2oodA1 GLU 368 HG2 0.03 -0.04 0.08 -0.04 2.34 2.36 2oodA1 GLU 368 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 2oodA1 ARG 369 H 0.09 0.37 -0.16 -0.55 8.46 8.20 2oodA1 ARG 369 HA 0.51 0.02 0.39 -0.75 4.34 4.51 2oodA1 ARG 369 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 2oodA1 ARG 369 HB3 0.03 -0.03 0.08 -0.04 1.80 1.83 2oodA1 ARG 369 HG2 0.27 -0.06 0.05 -0.04 1.67 1.89 2oodA1 ARG 369 HG3 0.08 0.19 0.10 -0.04 1.67 1.99 2oodA1 ARG 369 HD2 -0.12 0.05 -0.09 -0.04 3.22 3.03 2oodA1 ARG 369 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2oodA1 ASN 370 H 0.11 0.32 -0.80 -0.55 8.53 7.61 2oodA1 ASN 370 HA 0.17 0.04 0.62 -0.75 4.76 4.84 2oodA1 ASN 370 HB2 0.02 0.18 0.09 -0.04 2.88 3.13 2oodA1 ASN 370 HB3 0.01 0.30 0.16 -0.04 2.79 3.22 2oodA1 ASN 370 HD21 -0.09 -0.23 -0.10 -0.04 7.03 6.56 2oodA1 ASN 370 HD22 -0.03 0.26 -0.16 -0.04 7.74 7.77 2oodA1 LYS 371 H 0.13 0.45 -0.17 -0.55 8.42 8.28 2oodA1 LYS 371 HA 0.03 0.07 0.59 -0.75 4.32 4.25 2oodA1 LYS 371 HB2 0.05 0.06 0.21 -0.04 1.87 2.16 2oodA1 LYS 371 HB3 0.08 -0.06 -0.01 -0.04 1.79 1.75 2oodA1 LYS 371 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2oodA1 LYS 371 HG3 0.04 0.12 0.13 -0.04 1.46 1.71 2oodA1 LYS 371 HD2 0.03 -0.01 0.08 -0.04 1.69 1.74 2oodA1 LYS 371 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 2oodA1 LYS 371 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2oodA1 LYS 371 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2oodA1 LEU 372 H 0.22 0.23 0.16 -0.55 8.37 8.43 2oodA1 LEU 372 HA 0.18 0.07 0.61 -0.75 4.35 4.46 2oodA1 LEU 372 HB2 0.36 0.09 0.02 -0.04 1.64 2.07 2oodA1 LEU 372 HB3 0.52 0.00 0.20 -0.04 1.64 2.32 2oodA1 LEU 372 HG 0.28 -0.01 -0.13 -0.04 1.64 1.74 2oodA1 LEU 372 HD13 0.51 0.01 -0.18 -0.04 0.93 1.23 2oodA1 LEU 372 HD23 0.38 0.01 -0.08 -0.04 0.89 1.17 2oodA1 SER 373 H -0.00 0.22 0.13 -0.55 8.46 8.27 2oodA1 SER 373 HA 0.05 0.21 0.41 -0.75 4.49 4.41 2oodA1 SER 373 HB2 0.13 0.03 0.14 -0.04 3.95 4.21 2oodA1 SER 373 HB3 0.01 0.12 0.08 -0.04 3.93 4.10 2oodA1 PRO 374 HA 0.33 0.16 0.39 -0.51 4.44 4.81 2oodA1 PRO 374 HB2 -0.01 0.08 -0.00 -0.04 2.28 2.31 2oodA1 PRO 374 HB3 0.28 0.11 0.03 -0.04 2.02 2.40 2oodA1 PRO 374 HG2 -0.26 -0.12 0.00 -0.04 2.03 1.61 2oodA1 PRO 374 HG3 -0.07 0.16 -0.12 -0.04 2.03 1.96 2oodA1 PRO 374 HD2 -0.00 -0.00 0.19 -0.04 3.68 3.83 2oodA1 PRO 374 HD3 -0.13 0.24 0.14 -0.04 3.65 3.86 2oodA1 TYR 375 H 0.23 0.05 -0.32 -0.55 8.29 7.69 2oodA1 TYR 375 HA 0.63 0.17 0.38 -0.75 4.56 4.99 2oodA1 TYR 375 HB2 0.01 -0.08 0.03 -0.04 3.06 2.97 2oodA1 TYR 375 HB3 0.16 0.06 -0.08 -0.04 2.98 3.08 2oodA1 TYR 375 HD2 0.22 0.03 -0.06 -0.04 7.15 7.30 2oodA1 TYR 375 HE2 0.07 0.03 -0.07 -0.04 6.85 6.85 2oodA1 ARG 376 H 0.04 0.03 -0.18 -0.55 8.46 7.80 2oodA1 ARG 376 HA -0.24 0.04 0.46 -0.75 4.34 3.84 2oodA1 ARG 376 HB2 -0.20 -0.02 0.13 -0.04 1.90 1.76 2oodA1 ARG 376 HB3 -0.42 0.09 -0.03 -0.04 1.80 1.41 2oodA1 ARG 376 HG2 -1.81 -0.04 -0.05 -0.04 1.67 -0.28 2oodA1 ARG 376 HG3 -0.57 -0.13 -0.02 -0.04 1.67 0.92 2oodA1 ARG 376 HD2 -0.51 -0.05 0.15 -0.04 3.22 2.77 2oodA1 ARG 376 HD3 -1.94 0.14 0.00 -0.04 3.22 1.38 2oodA1 GLY 377 H 0.12 0.70 -0.21 -0.55 8.43 8.50 2oodA1 GLY 377 HA2 0.10 0.03 0.36 -0.51 4.01 3.99 2oodA1 GLY 377 HA3 0.01 0.15 0.21 -0.51 4.01 3.87 2oodA1 PHE 378 H 0.26 0.47 -0.22 -0.55 8.34 8.29 2oodA1 PHE 378 HA 0.02 0.09 0.55 -0.75 4.62 4.52 2oodA1 PHE 378 HB2 0.37 0.27 0.13 -0.04 3.15 3.88 2oodA1 PHE 378 HB3 0.52 -0.02 0.00 -0.04 3.06 3.53 2oodA1 PHE 378 HD2 0.11 0.05 0.04 -0.04 7.28 7.43 2oodA1 PHE 378 HE2 -0.03 0.14 -0.04 -0.04 7.38 7.41 2oodA1 PHE 378 HZ -0.02 -0.00 0.01 -0.04 7.32 7.27 2oodA1 TRP 379 H -0.01 0.31 -0.38 -0.55 7.97 7.34 2oodA1 TRP 379 HA -0.64 0.04 0.61 -0.75 4.62 3.87 2oodA1 TRP 379 HB2 -1.58 0.09 0.17 -0.04 3.23 1.87 2oodA1 TRP 379 HB3 -0.44 0.07 0.21 -0.04 3.23 3.03 2oodA1 TRP 379 HD1 -0.24 0.03 0.07 -0.04 7.22 7.05 2oodA1 TRP 379 HE1 0.02 0.03 -0.33 -0.04 10.20 9.89 2oodA1 TRP 379 HE3 0.07 0.14 -0.07 -0.04 7.59 7.69 2oodA1 TRP 379 HZ2 0.05 0.06 -0.09 -0.04 7.44 7.42 2oodA1 TRP 379 HZ3 0.21 0.08 -0.03 -0.04 7.13 7.36 2oodA1 TRP 379 HH2 0.07 0.11 -0.01 -0.04 7.19 7.32 2oodA1 SER 380 H -0.01 0.44 -0.22 -0.55 8.46 8.12 2oodA1 SER 380 HA -0.57 -0.03 0.38 -0.75 4.49 3.52 2oodA1 SER 380 HB2 -0.68 0.19 0.17 -0.04 3.95 3.59 2oodA1 SER 380 HB3 -1.85 -0.07 0.00 -0.04 3.93 1.97 2oodA1 VAL 381 H -0.26 0.27 -0.32 -0.55 8.24 7.38 2oodA1 VAL 381 HA -0.20 0.19 0.84 -0.75 4.13 4.20 2oodA1 VAL 381 HB -0.22 -0.03 0.17 -0.04 2.12 2.01 2oodA1 VAL 381 HG13 -0.28 0.02 -0.04 -0.04 0.97 0.63 2oodA1 VAL 381 HG23 -0.27 0.02 -0.02 -0.04 0.95 0.65 2oodA1 THR 382 H -0.23 0.17 -0.59 -0.55 8.28 7.08 2oodA1 THR 382 HA 0.01 0.25 0.88 -0.75 4.39 4.77 2oodA1 THR 382 HB 0.05 0.10 0.22 -0.04 4.32 4.65 2oodA1 THR 382 HG23 0.33 0.03 -0.19 -0.04 1.22 1.35 2oodA1 LEU 383 H -0.10 0.21 0.33 -0.55 8.37 8.26 2oodA1 LEU 383 HA -0.15 0.01 0.46 -0.75 4.35 3.92 2oodA1 LEU 383 HB2 0.06 0.17 0.19 -0.04 1.64 2.02 2oodA1 LEU 383 HB3 -0.27 -0.08 0.15 -0.04 1.64 1.41 2oodA1 LEU 383 HG 0.10 -0.06 -0.23 -0.04 1.64 1.42 2oodA1 LEU 383 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 2oodA1 LEU 383 HD23 0.36 0.06 -0.27 -0.04 0.89 1.00 2oodA1 GLY 384 H -1.52 0.66 -0.02 -0.55 8.43 7.00 2oodA1 GLY 384 HA2 -1.43 0.01 0.40 -0.51 4.01 2.47 2oodA1 GLY 384 HA3 -2.43 0.01 0.19 -0.51 4.01 1.27 2oodA1 GLY 385 H -0.49 0.18 -0.28 -0.55 8.43 7.29 2oodA1 GLY 385 HA2 -0.18 0.05 0.49 -0.51 4.01 3.86 2oodA1 GLY 385 HA3 -0.18 0.09 0.26 -0.51 4.01 3.66 2oodA1 ALA 386 H -0.22 0.52 -0.30 -0.55 8.40 7.86 2oodA1 ALA 386 HA -0.03 0.05 0.24 -0.75 4.34 3.84 2oodA1 ALA 386 HB3 -0.05 0.04 -0.17 -0.04 1.41 1.18 2oodA1 GLU 387 H -0.17 0.59 -0.05 -0.55 8.60 8.42 2oodA1 GLU 387 HA -0.09 -0.08 0.48 -0.75 4.29 3.85 2oodA1 GLU 387 HB2 -0.07 0.09 0.10 -0.04 2.09 2.17 2oodA1 GLU 387 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.94 2oodA1 GLU 387 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2oodA1 GLU 387 HG3 -0.08 0.45 0.16 -0.04 2.34 2.83 2oodA1 GLY 388 H -0.14 0.45 -0.28 -0.55 8.43 7.91 2oodA1 GLY 388 HA2 -0.09 -0.01 0.40 -0.51 4.01 3.80 2oodA1 GLY 388 HA3 -0.04 0.12 0.24 -0.51 4.01 3.82 2oodA1 LEU 389 H 0.00 0.26 -0.49 -0.55 8.37 7.60 2oodA1 LEU 389 HA 0.29 0.16 0.66 -0.75 4.35 4.70 2oodA1 LEU 389 HB2 0.07 0.06 -0.01 -0.04 1.64 1.72 2oodA1 LEU 389 HB3 0.16 -0.04 -0.01 -0.04 1.64 1.71 2oodA1 LEU 389 HG 0.04 0.04 -0.19 -0.04 1.64 1.49 2oodA1 LEU 389 HD13 -0.03 -0.04 -0.22 -0.04 0.93 0.60 2oodA1 LEU 389 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 2oodA1 TYR 390 H -0.07 0.24 -0.47 -0.55 8.29 7.44 2oodA1 TYR 390 HA 0.11 -0.04 0.38 -0.75 4.56 4.26 2oodA1 TYR 390 HB2 0.13 0.19 -0.23 -0.04 3.06 3.12 2oodA1 TYR 390 HB3 0.03 -0.05 0.25 -0.04 2.98 3.18 2oodA1 TYR 390 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.08 2oodA1 TYR 390 HE2 0.04 0.06 0.10 -0.04 6.85 7.01 2oodA1 ILE 391 H 0.15 0.62 -0.05 -0.55 8.25 8.42 2oodA1 ILE 391 HA 0.25 0.19 0.77 -0.75 4.18 4.63 2oodA1 ILE 391 HB 0.09 -0.07 0.14 -0.04 1.89 2.01 2oodA1 ILE 391 HG12 0.11 0.07 -0.18 -0.04 1.49 1.44 2oodA1 ILE 391 HG13 0.05 -0.10 -0.22 -0.04 1.21 0.90 2oodA1 ILE 391 HG23 0.22 0.08 -0.22 -0.04 0.93 0.97 2oodA1 ILE 391 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.68 2oodA1 ASP 392 H 0.09 0.17 -0.10 -0.55 8.40 8.02 2oodA1 ASP 392 HA 0.03 0.31 0.45 -0.75 4.63 4.66 2oodA1 ASP 392 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 2oodA1 ASP 392 HB3 -0.01 -0.08 -0.22 -0.04 2.70 2.35 2oodA1 ASP 393 H 0.10 0.03 -0.48 -0.55 8.40 7.50 2oodA1 ASP 393 HA 0.07 0.12 0.54 -0.75 4.63 4.60 2oodA1 ASP 393 HB2 0.07 0.03 0.02 -0.04 2.71 2.79 2oodA1 ASP 393 HB3 0.09 -0.04 0.00 -0.04 2.70 2.71 2oodA1 LYS 394 H 0.08 0.11 -0.22 -0.55 8.42 7.83 2oodA1 LYS 394 HA 0.05 0.21 0.87 -0.75 4.32 4.70 2oodA1 LYS 394 HB2 0.06 0.06 0.13 -0.04 1.87 2.08 2oodA1 LYS 394 HB3 0.05 -0.02 0.09 -0.04 1.79 1.87 2oodA1 LYS 394 HG2 0.09 -0.10 -0.05 -0.04 1.46 1.36 2oodA1 LYS 394 HG3 0.07 0.04 0.01 -0.04 1.46 1.54 2oodA1 LYS 394 HD2 0.05 0.02 0.04 -0.04 1.69 1.76 2oodA1 LYS 394 HD3 0.06 0.09 -0.16 -0.04 1.68 1.63 2oodA1 LYS 394 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 2oodA1 LYS 394 HE3 0.07 -0.04 -0.04 -0.04 2.99 2.94 2oodA1 LEU 395 H 0.04 0.49 0.20 -0.55 8.37 8.56 2oodA1 LEU 395 HA 0.02 0.24 0.95 -0.75 4.35 4.82 2oodA1 LEU 395 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 2oodA1 LEU 395 HB3 0.01 -0.11 0.13 -0.04 1.64 1.63 2oodA1 LEU 395 HG 0.03 -0.08 -0.38 -0.04 1.64 1.17 2oodA1 LEU 395 HD13 0.01 0.01 -0.07 -0.04 0.93 0.85 2oodA1 LEU 395 HD23 0.04 0.05 0.07 -0.04 0.89 1.01 2oodA1 GLY 396 H -0.02 0.20 0.09 -0.55 8.43 8.15 2oodA1 GLY 396 HA2 -0.06 -0.04 0.12 -0.51 4.01 3.52 2oodA1 GLY 396 HA3 -0.03 0.25 0.95 -0.51 4.01 4.67 2oodA1 ASN 397 H -0.06 0.39 -0.04 -0.55 8.53 8.27 2oodA1 ASN 397 HA -0.39 0.08 0.55 -0.75 4.76 4.25 2oodA1 ASN 397 HB2 -0.11 -0.15 0.20 -0.04 2.88 2.77 2oodA1 ASN 397 HB3 -0.01 0.11 0.11 -0.04 2.79 2.96 2oodA1 ASN 397 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.02 2oodA1 ASN 397 HD22 0.08 0.46 0.18 -0.04 7.74 8.42 2oodA1 PHE 398 H -0.39 0.10 0.05 -0.55 8.34 7.54 2oodA1 PHE 398 HA -0.27 0.25 0.50 -0.75 4.62 4.34 2oodA1 PHE 398 HB2 -1.18 -0.05 0.00 -0.04 3.15 1.88 2oodA1 PHE 398 HB3 -1.42 0.03 0.05 -0.04 3.06 1.68 2oodA1 PHE 398 HD2 -0.35 0.03 -0.16 -0.04 7.28 6.75 2oodA1 PHE 398 HE2 0.14 0.09 -0.17 -0.04 7.38 7.40 2oodA1 PHE 398 HZ 0.13 -0.01 -0.65 -0.04 7.32 6.75 2oodA1 GLU 399 H -0.01 0.13 -0.65 -0.55 8.60 7.52 2oodA1 GLU 399 HA 0.08 0.06 0.45 -0.75 4.29 4.12 2oodA1 GLU 399 HB2 0.03 0.03 -0.04 -0.04 2.09 2.07 2oodA1 GLU 399 HB3 0.05 0.13 -0.10 -0.04 1.99 2.03 2oodA1 GLU 399 HG2 0.06 -0.11 -0.10 -0.04 2.34 2.15 2oodA1 GLU 399 HG3 0.06 0.03 -0.04 -0.04 2.34 2.34 2oodA1 PRO 400 HA 0.02 0.01 0.13 -0.51 4.44 4.09 2oodA1 PRO 400 HB2 0.04 -0.04 0.02 -0.04 2.28 2.26 2oodA1 PRO 400 HB3 0.03 0.16 -0.16 -0.04 2.02 2.01 2oodA1 PRO 400 HG2 0.06 -0.01 0.04 -0.04 2.03 2.08 2oodA1 PRO 400 HG3 0.06 -0.04 -0.13 -0.04 2.03 1.88 2oodA1 PRO 400 HD2 0.07 0.05 0.15 -0.04 3.68 3.91 2oodA1 PRO 400 HD3 0.11 0.17 0.21 -0.04 3.65 4.10 2oodA1 GLY 401 H 0.03 0.58 0.22 -0.55 8.43 8.71 2oodA1 GLY 401 HA2 0.03 -0.04 0.37 -0.51 4.01 3.87 2oodA1 GLY 401 HA3 0.04 0.11 0.80 -0.51 4.01 4.44 2oodA1 LYS 402 H 0.03 0.31 -0.08 -0.55 8.42 8.13 2oodA1 LYS 402 HA 0.04 0.18 0.81 -0.75 4.32 4.60 2oodA1 LYS 402 HB2 0.03 0.03 0.04 -0.04 1.87 1.94 2oodA1 LYS 402 HB3 0.04 0.10 0.08 -0.04 1.79 1.96 2oodA1 LYS 402 HG2 0.04 0.17 -0.29 -0.04 1.46 1.34 2oodA1 LYS 402 HG3 0.04 -0.02 -0.21 -0.04 1.46 1.23 2oodA1 LYS 402 HD2 0.01 -0.17 -0.13 -0.04 1.69 1.36 2oodA1 LYS 402 HD3 0.01 -0.16 -0.37 -0.04 1.68 1.12 2oodA1 LYS 402 HE2 0.04 0.23 -0.23 -0.04 2.99 2.98 2oodA1 LYS 402 HE3 0.04 -0.11 -0.11 -0.04 2.99 2.77 2oodA1 GLU 403 H 0.05 0.61 0.40 -0.55 8.60 9.11 2oodA1 GLU 403 HA 0.07 0.16 0.71 -0.75 4.29 4.46 2oodA1 GLU 403 HB2 0.06 -0.05 0.16 -0.04 2.09 2.22 2oodA1 GLU 403 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 2oodA1 GLU 403 HG2 0.05 0.02 0.07 -0.04 2.34 2.44 2oodA1 GLU 403 HG3 0.05 0.07 0.24 -0.04 2.34 2.66 2oodA1 ALA 404 H 0.11 0.55 0.18 -0.55 8.40 8.70 2oodA1 ALA 404 HA 0.21 0.14 0.64 -0.75 4.34 4.57 2oodA1 ALA 404 HB3 0.21 -0.02 -0.03 -0.04 1.41 1.53 2oodA1 ASP 405 H 0.19 0.38 0.09 -0.55 8.40 8.51 2oodA1 ASP 405 HA 0.08 0.26 0.85 -0.75 4.63 5.07 2oodA1 ASP 405 HB2 0.09 -0.08 0.17 -0.04 2.71 2.84 2oodA1 ASP 405 HB3 0.05 0.00 0.12 -0.04 2.70 2.82 2oodA1 PHE 406 H -0.19 0.48 0.28 -0.55 8.34 8.36 2oodA1 PHE 406 HA 0.09 0.03 0.57 -0.75 4.62 4.56 2oodA1 PHE 406 HB2 0.18 0.07 -0.01 -0.04 3.15 3.35 2oodA1 PHE 406 HB3 0.35 0.07 -0.22 -0.04 3.06 3.21 2oodA1 PHE 406 HD2 -0.09 -0.00 -0.58 -0.04 7.28 6.57 2oodA1 PHE 406 HE2 -0.86 0.02 -0.20 -0.04 7.38 6.30 2oodA1 PHE 406 HZ -1.22 -0.03 -0.20 -0.04 7.32 5.84 2oodA1 VAL 407 H 0.23 0.76 0.29 -0.55 8.24 8.96 2oodA1 VAL 407 HA 0.11 0.29 1.16 -0.75 4.13 4.94 2oodA1 VAL 407 HB -0.25 0.03 0.08 -0.04 2.12 1.94 2oodA1 VAL 407 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2oodA1 VAL 407 HG23 -0.27 -0.01 -0.05 -0.04 0.95 0.58 2oodA1 ALA 408 H 0.16 0.60 0.33 -0.55 8.40 8.94 2oodA1 ALA 408 HA 0.05 0.15 0.81 -0.75 4.34 4.59 2oodA1 ALA 408 HB3 0.10 -0.02 0.04 -0.04 1.41 1.49 2oodA1 LEU 409 H 0.03 0.67 0.28 -0.55 8.37 8.81 2oodA1 LEU 409 HA 0.08 0.31 0.96 -0.75 4.35 4.94 2oodA1 LEU 409 HB2 0.01 0.02 0.26 -0.04 1.64 1.89 2oodA1 LEU 409 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.63 2oodA1 LEU 409 HG 0.11 0.03 -0.00 -0.04 1.64 1.74 2oodA1 LEU 409 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 2oodA1 LEU 409 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.99 2oodA1 ASP 410 H 0.05 0.74 0.34 -0.55 8.40 8.98 2oodA1 ASP 410 HA 0.01 0.24 0.95 -0.75 4.63 5.08 2oodA1 ASP 410 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 2oodA1 ASP 410 HB3 0.03 0.04 0.26 -0.04 2.70 3.00 2oodA1 PRO 411 HA 0.01 0.08 0.31 -0.51 4.44 4.34 2oodA1 PRO 411 HB2 -0.01 0.04 -0.08 -0.04 2.28 2.19 2oodA1 PRO 411 HB3 -0.03 0.06 0.03 -0.04 2.02 2.04 2oodA1 PRO 411 HG2 -0.00 -0.00 -0.04 -0.04 2.03 1.94 2oodA1 PRO 411 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.96 2oodA1 PRO 411 HD2 -0.00 0.20 0.31 -0.04 3.68 4.15 2oodA1 PRO 411 HD3 -0.01 0.16 0.03 -0.04 3.65 3.79 2oodA1 ASN 412 H 0.02 0.02 -0.63 -0.55 8.53 7.40 2oodA1 ASN 412 HA 0.04 0.16 0.57 -0.75 4.76 4.78 2oodA1 ASN 412 HB2 0.02 -0.01 -0.03 -0.04 2.88 2.82 2oodA1 ASN 412 HB3 0.03 -0.03 0.03 -0.04 2.79 2.78 2oodA1 ASN 412 HD21 0.01 0.02 -0.07 -0.04 7.03 6.96 2oodA1 ASN 412 HD22 0.01 0.00 -0.04 -0.04 7.74 7.68 2oodA1 GLY 413 H 0.03 0.57 -0.14 -0.55 8.43 8.35 2oodA1 GLY 413 HA2 0.03 0.02 0.40 -0.51 4.01 3.96 2oodA1 GLY 413 HA3 0.04 0.12 0.09 -0.51 4.01 3.75 2oodA1 GLY 414 H 0.03 0.14 0.13 -0.55 8.43 8.19 2oodA1 GLY 414 HA2 0.03 -0.17 0.29 -0.51 4.01 3.65 2oodA1 GLY 414 HA3 0.03 0.29 0.94 -0.51 4.01 4.76 2oodA1 GLN 415 H 0.02 0.26 0.18 -0.55 8.47 8.38 2oodA1 GLN 415 HA 0.02 0.01 0.41 -0.75 4.36 4.04 2oodA1 GLN 415 HB2 0.02 -0.11 0.16 -0.04 2.15 2.17 2oodA1 GLN 415 HB3 0.01 0.05 0.18 -0.04 2.02 2.22 2oodA1 GLN 415 HG2 0.01 0.34 0.15 -0.04 2.40 2.85 2oodA1 GLN 415 HG3 0.02 -0.29 -0.14 -0.04 2.39 1.94 2oodA1 GLN 415 HE21 -0.03 -0.07 0.07 -0.04 6.97 6.89 2oodA1 GLN 415 HE22 -0.03 0.65 0.23 -0.04 7.69 8.50 2oodA1 LEU 416 H 0.02 0.08 0.18 -0.55 8.37 8.11 2oodA1 LEU 416 HA 0.03 0.15 0.38 -0.75 4.35 4.15 2oodA1 LEU 416 HB2 0.02 -0.05 0.19 -0.04 1.64 1.76 2oodA1 LEU 416 HB3 0.03 0.02 -0.04 -0.04 1.64 1.60 2oodA1 LEU 416 HG 0.01 0.00 0.07 -0.04 1.64 1.68 2oodA1 LEU 416 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2oodA1 LEU 416 HD23 0.01 0.02 0.07 -0.04 0.89 0.95 2oodA1 ALA 417 H 0.05 0.02 -0.30 -0.55 8.40 7.63 2oodA1 ALA 417 HA 0.13 0.05 0.42 -0.75 4.34 4.18 2oodA1 ALA 417 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 2oodA1 GLN 418 H 0.07 0.45 -0.43 -0.55 8.47 8.01 2oodA1 GLN 418 HA 0.13 -0.01 0.24 -0.75 4.36 3.97 2oodA1 GLN 418 HB2 0.06 0.22 -0.18 -0.04 2.15 2.21 2oodA1 GLN 418 HB3 0.07 0.05 -0.25 -0.04 2.02 1.85 2oodA1 GLN 418 HG2 0.04 -0.08 -0.29 -0.04 2.40 2.03 2oodA1 GLN 418 HG3 0.04 0.30 -0.34 -0.04 2.39 2.36 2oodA1 GLN 418 HE21 0.06 -0.15 -0.47 -0.04 6.97 6.37 2oodA1 GLN 418 HE22 0.04 0.10 -0.22 -0.04 7.69 7.57 2oodA1 PRO 419 HA 0.08 0.08 0.47 -0.51 4.44 4.57 2oodA1 PRO 419 HB2 0.09 -0.01 -0.02 -0.04 2.28 2.30 2oodA1 PRO 419 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 2oodA1 PRO 419 HG2 0.11 -0.03 0.00 -0.04 2.03 2.07 2oodA1 PRO 419 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 2oodA1 PRO 419 HD2 0.10 0.22 -0.25 -0.04 3.68 3.71 2oodA1 PRO 419 HD3 0.07 0.31 0.05 -0.04 3.65 4.04 2oodA1 TRP 420 H 0.30 0.28 -0.27 -0.55 7.97 7.72 2oodA1 TRP 420 HA 0.02 0.11 0.59 -0.75 4.62 4.59 2oodA1 TRP 420 HB2 0.02 -0.02 0.05 -0.04 3.23 3.24 2oodA1 TRP 420 HB3 0.04 0.06 -0.00 -0.04 3.23 3.29 2oodA1 TRP 420 HD1 0.01 0.05 0.06 -0.04 7.22 7.30 2oodA1 TRP 420 HE1 0.01 -0.01 0.00 -0.04 10.20 10.16 2oodA1 TRP 420 HE3 0.03 0.02 -0.05 -0.04 7.59 7.55 2oodA1 TRP 420 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 2oodA1 TRP 420 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 2oodA1 TRP 420 HH2 0.01 -0.04 -0.01 -0.04 7.19 7.11 2oodA1 HIS 421 H 0.23 0.34 -0.19 -0.55 8.41 8.24 2oodA1 HIS 421 HA -0.18 0.01 0.52 -0.75 4.63 4.23 2oodA1 HIS 421 HB2 0.01 -0.06 0.06 -0.04 3.26 3.23 2oodA1 HIS 421 HB3 0.02 0.25 0.19 -0.04 3.20 3.62 2oodA1 HIS 421 HD2 -0.07 -0.07 0.02 -0.04 6.97 6.81 2oodA1 HIS 421 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 2oodA1 GLN 422 H 0.03 0.65 0.05 -0.55 8.47 8.65 2oodA1 GLN 422 HA -0.26 0.04 0.38 -0.75 4.36 3.77 2oodA1 GLN 422 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.09 2oodA1 GLN 422 HB3 -0.04 -0.04 -0.12 -0.04 2.02 1.78 2oodA1 GLN 422 HG2 0.07 0.00 -0.04 -0.04 2.40 2.40 2oodA1 GLN 422 HG3 0.04 0.19 -0.17 -0.04 2.39 2.40 2oodA1 GLN 422 HE21 -0.00 -0.10 -0.14 -0.04 6.97 6.69 2oodA1 GLN 422 HE22 0.03 0.51 -0.02 -0.04 7.69 8.17 2oodA1 SER 423 H -0.03 0.22 -0.57 -0.55 8.46 7.53 2oodA1 SER 423 HA -0.03 0.16 0.14 -0.75 4.49 4.01 2oodA1 SER 423 HB2 0.05 0.01 0.11 -0.04 3.95 4.07 2oodA1 SER 423 HB3 0.08 0.14 0.14 -0.04 3.93 4.25 2oodA1 LEU 424 H -0.21 0.33 -0.78 -0.55 8.37 7.17 2oodA1 LEU 424 HA -0.16 -0.00 0.41 -0.75 4.35 3.84 2oodA1 LEU 424 HB2 -0.26 0.33 0.08 -0.04 1.64 1.75 2oodA1 LEU 424 HB3 -0.16 -0.12 0.01 -0.04 1.64 1.32 2oodA1 LEU 424 HG -0.39 0.11 0.06 -0.04 1.64 1.38 2oodA1 LEU 424 HD13 -0.18 -0.02 0.04 -0.04 0.93 0.73 2oodA1 LEU 424 HD23 -0.21 -0.03 0.05 -0.04 0.89 0.66 2oodA1 ILE 425 H -0.12 0.47 -0.58 -0.55 8.25 7.48 2oodA1 ILE 425 HA -0.08 0.05 0.44 -0.75 4.18 3.84 2oodA1 ILE 425 HB -0.08 0.22 0.03 -0.04 1.89 2.02 2oodA1 ILE 425 HG12 -0.11 -0.08 -0.07 -0.04 1.49 1.18 2oodA1 ILE 425 HG13 -0.15 0.12 -0.02 -0.04 1.21 1.11 2oodA1 ILE 425 HG23 -0.07 -0.03 0.08 -0.04 0.93 0.86 2oodA1 ILE 425 HD13 -0.10 -0.01 0.05 -0.04 0.88 0.78 2oodA1 GLY 428 HA2 0.02 -0.10 0.29 -0.51 4.01 3.71 2oodA1 GLY 428 HA3 0.01 -0.16 0.28 -0.51 4.01 3.63 2oodA1 ALA 429 H 0.00 0.08 0.10 -0.55 8.40 8.04 2oodA1 ALA 429 HA -0.00 0.19 0.54 -0.75 4.34 4.32 2oodA1 ALA 429 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2oodA1 GLY 430 H 0.00 0.02 0.09 -0.55 8.43 8.00 2oodA1 GLY 430 HA2 0.01 0.08 0.32 -0.51 4.01 3.91 2oodA1 GLY 430 HA3 0.02 -0.04 0.30 -0.51 4.01 3.78 2oodA1 PRO 431 HA -0.02 0.02 0.48 -0.51 4.44 4.41 2oodA1 PRO 431 HB2 -0.09 -0.10 -0.11 -0.04 2.28 1.94 2oodA1 PRO 431 HB3 -0.06 0.18 -0.12 -0.04 2.02 1.98 2oodA1 PRO 431 HG2 0.21 -0.02 0.10 -0.04 2.03 2.28 2oodA1 PRO 431 HG3 0.06 0.10 0.01 -0.04 2.03 2.16 2oodA1 PRO 431 HD2 0.04 0.03 0.15 -0.04 3.68 3.86 2oodA1 PRO 431 HD3 0.00 0.20 0.07 -0.04 3.65 3.88 2oodA1 ARG 432 H -0.00 0.10 0.25 -0.55 8.46 8.25 2oodA1 ARG 432 HA 0.20 0.20 0.83 -0.75 4.34 4.82 2oodA1 ARG 432 HB2 0.03 -0.04 0.09 -0.04 1.90 1.94 2oodA1 ARG 432 HB3 0.07 -0.05 0.13 -0.04 1.80 1.90 2oodA1 ARG 432 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.60 2oodA1 ARG 432 HG3 0.04 0.28 -0.04 -0.04 1.67 1.91 2oodA1 ARG 432 HD2 0.02 -0.08 0.01 -0.04 3.22 3.13 2oodA1 ARG 432 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 2oodA1 THR 433 H -0.15 0.12 0.11 -0.55 8.28 7.81 2oodA1 THR 433 HA 0.03 0.27 0.80 -0.75 4.39 4.74 2oodA1 THR 433 HB -0.04 -0.03 0.14 -0.04 4.32 4.35 2oodA1 THR 433 HG23 0.02 0.04 -0.17 -0.04 1.22 1.06 2oodA1 VAL 434 H -0.13 0.24 0.13 -0.55 8.24 7.93 2oodA1 VAL 434 HA -0.57 0.15 0.32 -0.75 4.13 3.28 2oodA1 VAL 434 HB 0.04 0.05 0.10 -0.04 2.12 2.27 2oodA1 VAL 434 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 2oodA1 VAL 434 HG23 0.13 0.05 -0.08 -0.04 0.95 1.01 2oodA1 ASP 435 H -0.07 0.05 -0.26 -0.55 8.40 7.57 2oodA1 ASP 435 HA 0.08 0.10 0.44 -0.75 4.63 4.49 2oodA1 ASP 435 HB2 -0.03 -0.00 0.01 -0.04 2.71 2.65 2oodA1 ASP 435 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 2oodA1 GLU 436 H -0.15 0.02 -0.15 -0.55 8.60 7.78 2oodA1 GLU 436 HA -0.10 0.12 0.46 -0.75 4.29 4.02 2oodA1 GLU 436 HB2 -0.14 -0.16 0.19 -0.04 2.09 1.94 2oodA1 GLU 436 HB3 -0.09 0.20 0.11 -0.04 1.99 2.16 2oodA1 GLU 436 HG2 -0.06 0.07 0.05 -0.04 2.34 2.36 2oodA1 GLU 436 HG3 -0.07 -0.14 0.09 -0.04 2.34 2.18 2oodA1 ALA 437 H -0.34 0.35 -0.24 -0.55 8.40 7.62 2oodA1 ALA 437 HA -0.21 0.10 0.37 -0.75 4.34 3.85 2oodA1 ALA 437 HB3 -0.29 0.01 -0.00 -0.04 1.41 1.08 2oodA1 ALA 438 H -0.21 0.46 -0.09 -0.55 8.40 8.01 2oodA1 ALA 438 HA -0.60 0.04 0.32 -0.75 4.34 3.35 2oodA1 ALA 438 HB3 -0.47 -0.04 0.05 -0.04 1.41 0.91 2oodA1 SER 439 H -0.14 0.44 -0.38 -0.55 8.46 7.83 2oodA1 SER 439 HA -0.04 -0.07 0.24 -0.75 4.49 3.87 2oodA1 SER 439 HB2 -0.08 0.16 0.17 -0.04 3.95 4.17 2oodA1 SER 439 HB3 -0.09 0.15 0.16 -0.04 3.93 4.12 2oodA1 LEU 441 HA -0.12 -0.08 0.30 -0.75 4.35 3.70 2oodA1 LEU 441 HB2 -0.32 0.05 0.11 -0.04 1.64 1.45 2oodA1 LEU 441 HB3 -0.40 -0.07 -0.00 -0.04 1.64 1.13 2oodA1 LEU 441 HG -0.55 0.19 0.04 -0.04 1.64 1.27 2oodA1 LEU 441 HD13 -1.27 -0.04 -0.11 -0.04 0.93 -0.52 2oodA1 LEU 441 HD23 -0.65 -0.01 0.02 -0.04 0.89 0.21 2oodA1 PHE 442 H 0.12 0.52 -0.91 -0.55 8.34 7.52 2oodA1 PHE 442 HA 0.04 -0.01 0.48 -0.75 4.62 4.38 2oodA1 PHE 442 HB2 -0.04 -0.06 0.10 -0.04 3.15 3.12 2oodA1 PHE 442 HB3 -0.03 0.14 0.10 -0.04 3.06 3.23 2oodA1 PHE 442 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.11 2oodA1 PHE 442 HE2 -0.23 0.09 0.01 -0.04 7.38 7.20 2oodA1 PHE 442 HZ -1.18 -0.04 -0.01 -0.04 7.32 6.05 2oodA1 ALA 443 H 0.09 0.29 0.27 -0.55 8.40 8.51 2oodA1 ALA 443 HA 0.05 0.08 0.57 -0.75 4.34 4.29 2oodA1 ALA 443 HB3 0.16 0.00 0.00 -0.04 1.41 1.54 2oodA1 VAL 444 H 0.03 0.09 -0.43 -0.55 8.24 7.38 2oodA1 VAL 444 HA 0.03 0.06 0.21 -0.75 4.13 3.69 2oodA1 VAL 444 HB 0.13 0.25 0.12 -0.04 2.12 2.58 2oodA1 VAL 444 HG13 0.16 -0.03 0.00 -0.04 0.97 1.06 2oodA1 VAL 444 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 2oodA1 VAL 447 HA -0.09 -0.18 0.31 -0.75 4.13 3.42 2oodA1 VAL 447 HB -0.01 0.17 -0.04 -0.04 2.12 2.21 2oodA1 VAL 447 HG13 -0.07 -0.06 -0.07 -0.04 0.97 0.74 2oodA1 VAL 447 HG23 -0.31 -0.02 0.09 -0.04 0.95 0.67 2oodA1 GLY 448 H -0.03 0.52 -3.79 -0.55 8.43 4.58 2oodA1 GLY 448 HA2 0.01 -0.13 0.91 -0.51 4.01 4.29 2oodA1 GLY 448 HA3 0.02 0.12 0.34 -0.51 4.01 3.99 2oodA1 ASP 449 H 0.03 0.08 0.07 -0.55 8.40 8.03 2oodA1 ASP 449 HA 0.01 0.22 0.42 -0.75 4.63 4.53 2oodA1 ASP 449 HB2 0.02 -0.22 0.24 -0.04 2.71 2.70 2oodA1 ASP 449 HB3 0.00 0.20 0.06 -0.04 2.70 2.92 2oodA1 ASP 450 H 0.03 0.14 0.14 -0.55 8.40 8.17 2oodA1 ASP 450 HA 0.08 0.21 0.48 -0.75 4.63 4.65 2oodA1 ASP 450 HB2 0.04 0.26 0.23 -0.04 2.71 3.20 2oodA1 ASP 450 HB3 0.04 -0.09 0.16 -0.04 2.70 2.77 2oodA1 ARG 451 H 0.04 -0.02 -0.40 -0.55 8.46 7.53 2oodA1 ARG 451 HA 0.06 0.15 0.38 -0.75 4.34 4.17 2oodA1 ARG 451 HB2 0.04 -0.04 -0.08 -0.04 1.90 1.78 2oodA1 ARG 451 HB3 0.04 0.06 0.12 -0.04 1.80 1.98 2oodA1 ARG 451 HG2 0.03 -0.00 0.00 -0.04 1.67 1.66 2oodA1 ARG 451 HG3 0.03 -0.07 -0.00 -0.04 1.67 1.59 2oodA1 ARG 451 HD2 0.03 0.06 0.02 -0.04 3.22 3.29 2oodA1 ARG 451 HD3 0.02 0.00 -0.01 -0.04 3.22 3.20 2oodA1 CYS 452 H 0.07 0.34 -0.62 -0.55 8.50 7.74 2oodA1 CYS 452 HA 0.06 0.12 0.64 -0.75 4.58 4.64 2oodA1 CYS 452 HB2 0.10 0.17 0.05 -0.04 2.97 3.25 2oodA1 CYS 452 HB3 0.09 -0.10 0.03 -0.04 2.97 2.95 2oodA1 VAL 453 H 0.11 0.56 -0.25 -0.55 8.24 8.11 2oodA1 VAL 453 HA 0.12 0.06 0.65 -0.75 4.13 4.21 2oodA1 VAL 453 HB 0.13 0.20 0.16 -0.04 2.12 2.57 2oodA1 VAL 453 HG13 0.13 -0.03 -0.33 -0.04 0.97 0.70 2oodA1 VAL 453 HG23 0.17 -0.02 -0.17 -0.04 0.95 0.89 2oodA1 ASP 454 H 0.09 0.61 0.36 -0.55 8.40 8.92 2oodA1 ASP 454 HA 0.04 0.10 0.79 -0.75 4.63 4.81 2oodA1 ASP 454 HB2 0.04 -0.02 0.01 -0.04 2.71 2.70 2oodA1 ASP 454 HB3 0.05 0.06 0.05 -0.04 2.70 2.82 2oodA1 GLU 455 H 0.13 0.31 0.25 -0.55 8.60 8.75 2oodA1 GLU 455 HA -0.01 0.22 0.75 -0.75 4.29 4.50 2oodA1 GLU 455 HB2 0.34 -0.12 0.06 -0.04 2.09 2.33 2oodA1 GLU 455 HB3 0.37 0.07 0.01 -0.04 1.99 2.39 2oodA1 GLU 455 HG2 -0.00 0.10 0.05 -0.04 2.34 2.45 2oodA1 GLU 455 HG3 0.08 -0.09 -0.46 -0.04 2.34 1.82 2oodA1 THR 456 H 0.07 0.39 0.15 -0.55 8.28 8.34 2oodA1 THR 456 HA 0.10 0.25 1.09 -0.75 4.39 5.08 2oodA1 THR 456 HB 0.08 -0.13 0.09 -0.04 4.32 4.31 2oodA1 THR 456 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.00 2oodA1 TRP 457 H 0.01 0.87 0.38 -0.55 7.97 8.69 2oodA1 TRP 457 HA -0.25 0.09 1.11 -0.75 4.62 4.82 2oodA1 TRP 457 HB2 -1.91 -0.06 0.01 -0.04 3.23 1.23 2oodA1 TRP 457 HB3 -0.69 0.09 -0.25 -0.04 3.23 2.33 2oodA1 TRP 457 HD1 -0.28 -0.01 -0.49 -0.04 7.22 6.40 2oodA1 TRP 457 HE1 0.01 -0.04 -0.17 -0.04 10.20 9.96 2oodA1 TRP 457 HE3 0.00 0.05 -0.70 -0.04 7.59 6.90 2oodA1 TRP 457 HZ2 0.06 -0.03 -0.11 -0.04 7.44 7.32 2oodA1 TRP 457 HZ3 0.10 0.12 -0.12 -0.04 7.13 7.19 2oodA1 TRP 457 HH2 0.07 -0.04 -0.08 -0.04 7.19 7.10 2oodA1 VAL 458 H -0.02 0.70 0.25 -0.55 8.24 8.61 2oodA1 VAL 458 HA 0.02 0.16 0.85 -0.75 4.13 4.41 2oodA1 VAL 458 HB -0.02 0.00 0.19 -0.04 2.12 2.25 2oodA1 VAL 458 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 2oodA1 VAL 458 HG23 -0.03 -0.04 -0.19 -0.04 0.95 0.65 2oodA1 GLY 460 HA2 0.46 -0.05 0.13 -0.51 4.01 4.04 2oodA1 GLY 460 HA3 0.24 -0.16 0.25 -0.51 4.01 3.83 2oodA1 LYS 461 H 0.16 0.49 -1.24 -0.55 8.42 7.28 2oodA1 LYS 461 HA 0.03 0.05 0.87 -0.75 4.32 4.52 2oodA1 LYS 461 HB2 0.04 0.12 0.21 -0.04 1.87 2.20 2oodA1 LYS 461 HB3 -0.05 0.02 0.08 -0.04 1.79 1.79 2oodA1 LYS 461 HG2 -0.05 -0.00 -0.03 -0.04 1.46 1.33 2oodA1 LYS 461 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.37 2oodA1 LYS 461 HD2 0.01 0.09 -0.01 -0.04 1.69 1.74 2oodA1 LYS 461 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 2oodA1 LYS 461 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.90 2oodA1 LYS 461 HE3 0.07 0.02 -0.21 -0.04 2.99 2.84 2oodA1 ARG 462 H -0.64 0.12 0.07 -0.55 8.46 7.46 2oodA1 ARG 462 HA -1.31 0.10 0.66 -0.75 4.34 3.04 2oodA1 ARG 462 HB2 -2.90 -0.03 0.02 -0.04 1.90 -1.04 2oodA1 ARG 462 HB3 -0.86 -0.04 0.15 -0.04 1.80 1.01 2oodA1 ARG 462 HG2 -0.60 -0.00 -0.31 -0.04 1.67 0.72 2oodA1 ARG 462 HG3 -1.24 0.03 -0.05 -0.04 1.67 0.37 2oodA1 ARG 462 HD2 -0.25 0.04 -0.01 -0.04 3.22 2.96 2oodA1 ARG 462 HD3 -0.41 -0.05 -0.05 -0.04 3.22 2.67 2oodA1 LEU 463 H -0.32 0.34 0.43 -0.55 8.37 8.28 2oodA1 LEU 463 HA -0.16 0.08 0.63 -0.75 4.35 4.14 2oodA1 LEU 463 HB2 -0.10 0.06 0.12 -0.04 1.64 1.68 2oodA1 LEU 463 HB3 -0.06 -0.07 0.01 -0.04 1.64 1.48 2oodA1 LEU 463 HG -0.07 -0.07 0.04 -0.04 1.64 1.50 2oodA1 LEU 463 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.66 2oodA1 LEU 463 HD23 -0.05 0.04 0.05 -0.04 0.89 0.89 2oodA1 TYR 464 H -0.17 0.42 0.18 -0.55 8.29 8.17 2oodA1 TYR 464 HA -0.13 0.17 0.87 -0.75 4.56 4.72 2oodA1 TYR 464 HB2 -0.10 0.04 -0.22 -0.04 3.06 2.74 2oodA1 TYR 464 HB3 -0.11 -0.01 -0.01 -0.04 2.98 2.81 2oodA1 TYR 464 HD2 -0.06 -0.01 -0.19 -0.04 7.15 6.84 2oodA1 TYR 464 HE2 -0.03 0.09 -0.13 -0.04 6.85 6.74 2oodA1 LYS 465 H -0.87 0.17 -0.02 -0.55 8.42 7.15 2oodA1 LYS 465 HA -0.44 0.28 0.78 -0.75 4.32 4.18 2oodA1 LYS 465 HB2 -0.25 0.07 -0.10 -0.04 1.87 1.54 2oodA1 LYS 465 HB3 -0.26 -0.08 -0.02 -0.04 1.79 1.38 2oodA1 LYS 465 HG2 -0.13 -0.10 -0.04 -0.04 1.46 1.15 2oodA1 LYS 465 HG3 -0.18 0.09 -0.23 -0.04 1.46 1.09 2oodA1 LYS 465 HD2 -0.13 0.23 0.06 -0.04 1.69 1.81 2oodA1 LYS 465 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.53 2oodA1 LYS 465 HE2 -0.04 -0.08 -0.02 -0.04 2.99 2.80 2oodA1 LYS 465 HE3 -0.07 0.04 -0.02 -0.04 2.99 2.90 2oodA1 LYS 466 H -0.50 0.59 0.20 -0.55 8.42 8.15 2oodA1 LYS 466 HA -0.23 -0.08 0.40 -0.75 4.32 3.66 2oodA1 LYS 466 HB2 0.00 0.24 0.28 -0.04 1.87 2.36 2oodA1 LYS 466 HB3 -0.06 -0.05 0.17 -0.04 1.79 1.82 2oodA1 LYS 466 HG2 0.00 0.02 -0.07 -0.04 1.46 1.37 2oodA1 LYS 466 HG3 0.10 -0.07 0.09 -0.04 1.46 1.54 2oodA1 LYS 466 HD2 0.05 -0.14 0.04 -0.04 1.69 1.60 2oodA1 LYS 466 HD3 0.08 0.22 0.03 -0.04 1.68 1.97 2oodA1 LYS 466 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 2oodA1 LYS 466 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2oodA1 SER 467 H -0.05 0.05 0.14 -0.55 8.46 8.06 2oodA1 SER 467 HA -0.07 0.14 0.24 -0.75 4.49 4.05 2oodA1 SER 467 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.96 2oodA1 SER 467 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01